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The mol­ecule of the title compound, C28H32N6O6, shows normal geometrical parameters. The crystal packing is stabilized by a C—H...O inter­action.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805018775/hb6223sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805018775/hb6223Isup2.hkl
Contains datablock I

CCDC reference: 277267

Key indicators

  • Single-crystal X-ray study
  • T = 292 K
  • Mean [sigma](C-C) = 0.007 Å
  • Disorder in main residue
  • R factor = 0.072
  • wR factor = 0.204
  • 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) ... 3.60 Ratio
Alert level C DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 0.759 Test value = 0.600 DIFMX02_ALERT_1_C The minimum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............ 0.76 e/A   3 PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.04 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C25 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C27 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C13 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C22 PLAT301_ALERT_3_C Main Residue Disorder ......................... 5.00 Perc. PLAT331_ALERT_2_C Small Average Phenyl C-C Dist. C23 -C28 1.37 Ang. PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 12 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 8 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 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, 2000); cell refinement: SMART; data reduction: SAINT (Bruker, 2000); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2000); software used to prepare material for publication: SHELXTL.

2,6-Dibenzyl-4,8-dioxo-tetrahydro-2,3a,4a,6,7a,8a-hexaaza-cyclopenta[def] fluorene-8 b,8c-dicarboxylic acid diethyl ester top
Crystal data top
C28H32N6O6Z = 2
Mr = 548.60F(000) = 580
Triclinic, P1Dx = 1.339 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 7.6177 (6) ÅCell parameters from 4320 reflections
b = 12.2882 (9) Åθ = 2.7–26.4°
c = 14.9197 (11) ŵ = 0.10 mm1
α = 95.008 (1)°T = 292 K
β = 101.415 (1)°Block, colorless
γ = 92.755 (1)°0.30 × 0.20 × 0.20 mm
V = 1360.69 (18) Å3
Data collection top
Bruker SMART CCD
diffractometer
4689 independent reflections
Radiation source: fine-focus sealed tube3734 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.021
ω and φ scansθmax = 25.0°, θmin = 1.7°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 89
Tmin = 0.972, Tmax = 0.981k = 1413
9666 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)] = 0.072Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.204H-atom parameters constrained
S = 1.04 w = 1/[σ2(Fo2) + (0.1005P)2 + 1.0611P]
where P = (Fo2 + 2Fc2)/3
4689 reflections(Δ/σ)max = 0.002
359 parametersΔρmax = 0.76 e Å3
14 restraintsΔρmin = 0.42 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)
C10.0943 (6)0.6194 (3)0.1051 (3)0.0821 (12)
H10.02220.63220.11380.099*
C20.2342 (7)0.5842 (4)0.1814 (3)0.0920 (14)
H20.21120.57370.24040.110*
C30.4033 (7)0.5661 (4)0.1662 (4)0.0945 (15)
H30.49750.54220.21490.113*
C40.4334 (7)0.5831 (4)0.0799 (4)0.1072 (16)
H40.54950.57090.07050.129*
C50.3001 (6)0.6176 (4)0.0062 (3)0.0891 (13)
H50.32600.62920.05210.107*
C60.1303 (5)0.6347 (3)0.0181 (2)0.0642 (9)
C70.0193 (5)0.6695 (3)0.0649 (2)0.0634 (9)
H7A0.03330.68450.11840.076*
H7B0.09590.60920.07610.076*
C80.2878 (4)0.7873 (3)0.1252 (2)0.0502 (7)
H8A0.37370.83220.10200.060*
H8B0.34120.71900.13880.060*
C90.0317 (4)0.8614 (2)0.03958 (18)0.0447 (7)
H9A0.08090.84200.00350.054*
H9B0.10210.91190.01210.054*
C100.1640 (3)0.8962 (2)0.15436 (18)0.0408 (6)
C110.2147 (3)0.7853 (2)0.28057 (19)0.0422 (6)
C120.1466 (3)0.9374 (2)0.20090 (18)0.0377 (6)
C130.2473 (4)1.0457 (2)0.19003 (19)0.0476 (5)
C140.5397 (10)1.1343 (6)0.2004 (5)0.091 (2)0.657 (6)
H14A0.48031.19990.21440.109*0.657 (6)
H14B0.64191.12810.24960.109*0.657 (6)
C150.5946 (11)1.1350 (6)0.1105 (5)0.0940 (19)0.657 (6)
H15A0.65471.06990.09900.141*0.657 (6)
H15B0.67441.19820.11160.141*0.657 (6)
H15C0.49031.13740.06280.141*0.657 (6)
C160.0558 (3)0.9435 (2)0.28596 (18)0.0389 (6)
C170.1019 (4)1.0491 (2)0.3524 (2)0.0476 (5)
C180.3435 (5)1.1665 (3)0.4375 (3)0.0686 (10)
H18A0.32701.22730.40010.082*
H18B0.27741.17810.48640.082*
C190.5332 (6)1.1602 (4)0.4762 (3)0.0957 (14)
H19A0.54771.10350.51690.144*
H19B0.58071.22910.50980.144*
H19C0.59651.14400.42760.144*
C200.2471 (4)0.8884 (3)0.3078 (2)0.0507 (7)
H20A0.25090.94530.35660.061*
H20B0.36850.87250.27270.061*
C210.0062 (4)0.8060 (3)0.3914 (2)0.0514 (7)
H21A0.04820.73620.40920.062*
H21B0.02030.85580.44690.062*
C220.2325 (4)0.6909 (3)0.2856 (2)0.0558 (8)
H22A0.15840.69040.23970.067*
H22B0.35660.69180.25390.067*
C230.2101 (5)0.5876 (3)0.3323 (2)0.0605 (9)
C240.1078 (7)0.5094 (4)0.3041 (5)0.1110 (18)
H240.04430.52390.25870.133*
C250.0935 (10)0.4105 (5)0.3390 (5)0.1365 (17)
H250.02770.35730.31530.164*
C260.1749 (9)0.3913 (5)0.4074 (5)0.126 (2)
H260.15840.32640.43490.152*
C270.2819 (10)0.4653 (5)0.4375 (5)0.1365 (17)
H270.34080.45010.48440.164*
C280.3045 (9)0.5664 (4)0.3977 (3)0.1105 (18)
H280.38170.61630.41600.133*
C14'0.4697 (18)1.1383 (12)0.1335 (11)0.091 (2)0.343 (6)
H14C0.49491.11560.07370.109*0.343 (6)
H14D0.38041.19240.12780.109*0.343 (6)
C15'0.6365 (18)1.1771 (11)0.2032 (10)0.0940 (19)0.343 (6)
H15D0.60391.20800.25850.141*0.343 (6)
H15E0.70331.23180.17910.141*0.343 (6)
H15F0.70881.11650.21660.141*0.343 (6)
N10.1270 (3)0.7640 (2)0.05421 (18)0.0525 (6)
N20.0060 (3)0.91654 (18)0.12427 (14)0.0387 (5)
N30.2545 (3)0.84417 (18)0.21138 (15)0.0392 (5)
N40.1339 (3)0.92994 (18)0.24737 (15)0.0405 (5)
N50.1182 (3)0.84929 (18)0.33161 (15)0.0414 (5)
N60.1848 (3)0.7908 (2)0.34832 (16)0.0512 (6)
O10.3045 (3)0.85985 (19)0.10672 (14)0.0564 (6)
O20.2626 (3)0.69531 (17)0.29667 (15)0.0583 (6)
O30.1732 (4)1.12802 (19)0.18676 (19)0.0740 (7)
O40.4137 (4)1.0353 (2)0.1858 (3)0.1027 (12)
O50.0072 (3)1.1066 (2)0.37490 (18)0.0745 (7)
O60.2776 (3)1.06396 (17)0.38139 (14)0.0550 (6)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.065 (2)0.065 (2)0.112 (3)0.0057 (19)0.010 (2)0.000 (2)
C20.112 (4)0.080 (3)0.074 (3)0.013 (3)0.000 (2)0.012 (2)
C30.088 (3)0.072 (3)0.099 (4)0.011 (2)0.029 (3)0.010 (2)
C40.083 (3)0.096 (4)0.130 (5)0.029 (3)0.001 (3)0.008 (3)
C50.082 (3)0.088 (3)0.089 (3)0.020 (2)0.005 (2)0.005 (2)
C60.081 (3)0.0390 (17)0.062 (2)0.0016 (16)0.0070 (18)0.0041 (14)
C70.065 (2)0.059 (2)0.062 (2)0.0012 (16)0.0076 (16)0.0049 (16)
C80.0367 (15)0.0535 (18)0.0567 (17)0.0044 (13)0.0054 (13)0.0056 (14)
C90.0444 (15)0.0468 (16)0.0394 (14)0.0012 (12)0.0031 (12)0.0002 (12)
C100.0355 (14)0.0399 (14)0.0440 (14)0.0073 (11)0.0002 (11)0.0028 (11)
C110.0318 (13)0.0398 (15)0.0480 (15)0.0019 (11)0.0074 (11)0.0033 (12)
C120.0339 (13)0.0348 (13)0.0410 (14)0.0015 (10)0.0009 (11)0.0015 (11)
C130.0499 (12)0.0443 (12)0.0453 (11)0.0042 (9)0.0047 (9)0.0012 (9)
C140.078 (4)0.088 (4)0.110 (5)0.037 (4)0.031 (4)0.019 (5)
C150.109 (5)0.070 (4)0.115 (5)0.007 (3)0.038 (4)0.038 (4)
C160.0344 (13)0.0385 (14)0.0404 (14)0.0000 (11)0.0000 (11)0.0028 (11)
C170.0499 (12)0.0443 (12)0.0453 (11)0.0042 (9)0.0047 (9)0.0012 (9)
C180.071 (2)0.059 (2)0.064 (2)0.0137 (17)0.0001 (17)0.0186 (16)
C190.078 (3)0.076 (3)0.109 (3)0.023 (2)0.021 (2)0.014 (2)
C200.0402 (16)0.0619 (19)0.0492 (16)0.0006 (13)0.0104 (13)0.0007 (14)
C210.0530 (17)0.0582 (18)0.0400 (15)0.0064 (14)0.0027 (13)0.0083 (13)
C220.0545 (18)0.061 (2)0.0474 (16)0.0087 (15)0.0039 (14)0.0048 (14)
C230.0967 (19)0.090 (2)0.0979 (19)0.0178 (16)0.0018 (15)0.0085 (15)
C240.096 (3)0.090 (3)0.168 (5)0.022 (3)0.055 (4)0.059 (3)
C250.168 (5)0.099 (3)0.158 (4)0.012 (3)0.061 (4)0.051 (3)
C260.132 (5)0.096 (4)0.141 (5)0.009 (4)0.013 (4)0.064 (4)
C270.168 (5)0.099 (3)0.158 (4)0.012 (3)0.061 (4)0.051 (3)
C280.173 (5)0.072 (3)0.098 (3)0.025 (3)0.062 (4)0.010 (2)
C14'0.078 (4)0.088 (4)0.110 (5)0.037 (4)0.031 (4)0.019 (5)
C15'0.109 (5)0.070 (4)0.115 (5)0.007 (3)0.038 (4)0.038 (4)
N10.0468 (14)0.0444 (14)0.0583 (15)0.0010 (11)0.0026 (11)0.0072 (11)
N20.0353 (12)0.0405 (12)0.0371 (11)0.0015 (9)0.0003 (9)0.0031 (9)
N30.0301 (11)0.0396 (12)0.0449 (12)0.0013 (9)0.0015 (9)0.0014 (10)
N40.0335 (12)0.0446 (13)0.0415 (12)0.0024 (9)0.0032 (9)0.0033 (10)
N50.0382 (12)0.0432 (13)0.0396 (12)0.0004 (10)0.0003 (9)0.0068 (10)
N60.0450 (14)0.0621 (16)0.0447 (13)0.0062 (12)0.0069 (11)0.0062 (12)
O10.0318 (11)0.0740 (15)0.0558 (12)0.0017 (10)0.0047 (9)0.0044 (10)
O20.0573 (13)0.0448 (12)0.0695 (14)0.0121 (10)0.0007 (11)0.0140 (10)
O30.0782 (17)0.0416 (13)0.0966 (19)0.0021 (12)0.0015 (14)0.0159 (12)
O40.0722 (18)0.0540 (15)0.155 (4)0.0157 (13)0.071 (2)0.0018 (18)
O50.0609 (15)0.0684 (16)0.0875 (18)0.0064 (12)0.0142 (13)0.0290 (13)
O60.0486 (12)0.0517 (12)0.0552 (12)0.0060 (9)0.0029 (9)0.0112 (10)
Geometric parameters (Å, º) top
C1—C61.378 (6)C16—N41.442 (3)
C1—C21.417 (6)C16—N51.446 (3)
C1—H10.9300C16—C171.545 (4)
C2—C31.363 (7)C17—O51.195 (4)
C2—H20.9300C17—O61.320 (4)
C3—C41.352 (7)C18—C191.455 (6)
C3—H30.9300C18—O61.459 (4)
C4—C51.362 (7)C18—H18A0.9700
C4—H40.9300C18—H18B0.9700
C5—C61.350 (6)C19—H19A0.9600
C5—H50.9300C19—H19B0.9600
C6—C71.522 (5)C19—H19C0.9600
C7—N11.428 (4)C20—N61.449 (4)
C7—H7A0.9700C20—N41.470 (4)
C7—H7B0.9700C20—H20A0.9700
C8—N11.451 (4)C20—H20B0.9700
C8—N31.482 (4)C21—N61.465 (4)
C8—H8A0.9700C21—N51.466 (4)
C8—H8B0.9700C21—H21A0.9700
C9—N11.440 (4)C21—H21B0.9700
C9—N21.467 (3)C22—N61.462 (4)
C9—H9A0.9700C22—C231.502 (5)
C9—H9B0.9700C22—H22A0.9700
C10—O11.203 (3)C22—H22B0.9700
C10—N41.384 (3)C23—C241.356 (6)
C10—N21.385 (4)C23—C281.357 (6)
C11—O21.210 (3)C24—C251.365 (7)
C11—N51.382 (4)C24—H240.9300
C11—N31.383 (4)C25—C261.326 (9)
C12—N31.443 (3)C25—H250.9300
C12—N21.455 (3)C26—C271.356 (9)
C12—C131.541 (4)C26—H260.9300
C12—C161.559 (4)C27—C281.427 (8)
C13—O31.182 (4)C27—H270.9300
C13—O41.293 (4)C28—H280.9300
C14—C151.483 (7)C14'—C15'1.502 (10)
C14—O41.486 (7)C14'—O41.627 (14)
C14—H14A0.9700C14'—H14C0.9700
C14—H14B0.9700C14'—H14D0.9700
C15—H15A0.9600C15'—H15D0.9600
C15—H15B0.9600C15'—H15E0.9600
C15—H15C0.9600C15'—H15F0.9600
C6—C1—C2120.2 (4)H19A—C19—H19B109.5
C6—C1—H1119.9C18—C19—H19C109.5
C2—C1—H1119.9H19A—C19—H19C109.5
C3—C2—C1118.4 (5)H19B—C19—H19C109.5
C3—C2—H2120.8N6—C20—N4113.5 (2)
C1—C2—H2120.8N6—C20—H20A108.9
C4—C3—C2119.6 (4)N4—C20—H20A108.9
C4—C3—H3120.2N6—C20—H20B108.9
C2—C3—H3120.2N4—C20—H20B108.9
C3—C4—C5122.5 (5)H20A—C20—H20B107.7
C3—C4—H4118.7N6—C21—N5113.5 (2)
C5—C4—H4118.7N6—C21—H21A108.9
C6—C5—C4119.7 (5)N5—C21—H21A108.9
C6—C5—H5120.2N6—C21—H21B108.9
C4—C5—H5120.2N5—C21—H21B108.9
C5—C6—C1119.6 (4)H21A—C21—H21B107.7
C5—C6—C7119.5 (4)N6—C22—C23113.8 (3)
C1—C6—C7120.9 (4)N6—C22—H22A108.8
N1—C7—C6113.5 (3)C23—C22—H22A108.8
N1—C7—H7A108.9N6—C22—H22B108.8
C6—C7—H7A108.9C23—C22—H22B108.8
N1—C7—H7B108.9H22A—C22—H22B107.7
C6—C7—H7B108.9C24—C23—C28118.7 (4)
H7A—C7—H7B107.7C24—C23—C22120.5 (4)
N1—C8—N3113.5 (2)C28—C23—C22120.6 (4)
N1—C8—H8A108.9C23—C24—C25123.1 (5)
N3—C8—H8A108.9C23—C24—H24118.5
N1—C8—H8B108.9C25—C24—H24118.5
N3—C8—H8B108.9C26—C25—C24119.0 (7)
H8A—C8—H8B107.7C26—C25—H25120.5
N1—C9—N2113.3 (2)C24—C25—H25120.5
N1—C9—H9A108.9C25—C26—C27120.6 (6)
N2—C9—H9A108.9C25—C26—H26119.7
N1—C9—H9B108.9C27—C26—H26119.7
N2—C9—H9B108.9C26—C27—C28120.4 (6)
H9A—C9—H9B107.7C26—C27—H27119.8
O1—C10—N4126.2 (3)C28—C27—H27119.8
O1—C10—N2125.6 (3)C23—C28—C27118.0 (5)
N4—C10—N2108.1 (2)C23—C28—H28121.0
O2—C11—N5125.5 (3)C27—C28—H28121.0
O2—C11—N3126.2 (3)C15'—C14'—O496.4 (10)
N5—C11—N3108.2 (2)C15'—C14'—H14C112.5
N3—C12—N2111.9 (2)O4—C14'—H14C112.5
N3—C12—C13115.6 (2)C15'—C14'—H14D112.5
N2—C12—C13108.1 (2)O4—C14'—H14D112.5
N3—C12—C16104.3 (2)H14C—C14'—H14D110.0
N2—C12—C16102.7 (2)C14'—C15'—H15D109.5
C13—C12—C16113.5 (2)C14'—C15'—H15E109.5
O3—C13—O4125.9 (3)H15D—C15'—H15E109.5
O3—C13—C12120.7 (3)C14'—C15'—H15F109.5
O4—C13—C12113.4 (3)H15D—C15'—H15F109.5
C15—C14—O4102.4 (6)H15E—C15'—H15F109.5
C15—C14—H14A111.3C7—N1—C9115.1 (3)
O4—C14—H14A111.3C7—N1—C8114.3 (3)
C15—C14—H14B111.3C9—N1—C8110.7 (2)
O4—C14—H14B111.3C10—N2—C12111.4 (2)
H14A—C14—H14B109.2C10—N2—C9123.0 (2)
N4—C16—N5111.5 (2)C12—N2—C9115.8 (2)
N4—C16—C17111.0 (2)C11—N3—C12110.7 (2)
N5—C16—C17110.6 (2)C11—N3—C8120.7 (2)
N4—C16—C12104.5 (2)C12—N3—C8115.9 (2)
N5—C16—C12103.0 (2)C10—N4—C16110.7 (2)
C17—C16—C12115.9 (2)C10—N4—C20122.4 (2)
O5—C17—O6125.9 (3)C16—N4—C20115.6 (2)
O5—C17—C16124.2 (3)C11—N5—C16111.8 (2)
O6—C17—C16109.8 (2)C11—N5—C21124.0 (2)
C19—C18—O6108.5 (3)C16—N5—C21116.2 (2)
C19—C18—H18A110.0C20—N6—C22113.4 (2)
O6—C18—H18A110.0C20—N6—C21110.9 (2)
C19—C18—H18B110.0C22—N6—C21114.0 (3)
O6—C18—H18B110.0C13—O4—C14119.4 (4)
H18A—C18—H18B108.4C13—O4—C14'105.2 (6)
C18—C19—H19A109.5C17—O6—C18116.3 (2)
C18—C19—H19B109.5
C6—C1—C2—C30.0 (6)C16—C12—N2—C9154.9 (2)
C1—C2—C3—C40.7 (7)N1—C9—N2—C1092.6 (3)
C2—C3—C4—C50.3 (8)N1—C9—N2—C1250.4 (3)
C3—C4—C5—C60.7 (8)O2—C11—N3—C12168.5 (3)
C4—C5—C6—C11.4 (6)N5—C11—N3—C1214.6 (3)
C4—C5—C6—C7178.0 (4)O2—C11—N3—C828.3 (4)
C2—C1—C6—C51.0 (6)N5—C11—N3—C8154.8 (2)
C2—C1—C6—C7178.3 (3)N2—C12—N3—C1199.9 (2)
C5—C6—C7—N1128.9 (4)C13—C12—N3—C11135.7 (2)
C1—C6—C7—N151.8 (4)C16—C12—N3—C1110.4 (3)
N3—C12—C13—O3175.3 (3)N2—C12—N3—C842.3 (3)
N2—C12—C13—O358.4 (3)C13—C12—N3—C882.1 (3)
C16—C12—C13—O354.8 (4)C16—C12—N3—C8152.6 (2)
N3—C12—C13—O44.3 (4)N1—C8—N3—C1190.3 (3)
N2—C12—C13—O4122.0 (3)N1—C8—N3—C1247.9 (3)
C16—C12—C13—O4124.8 (3)O1—C10—N4—C16166.1 (3)
N3—C12—C16—N4119.1 (2)N2—C10—N4—C1616.8 (3)
N2—C12—C16—N42.2 (2)O1—C10—N4—C2024.2 (4)
C13—C12—C16—N4114.3 (2)N2—C10—N4—C20158.7 (2)
N3—C12—C16—N52.5 (2)N5—C16—N4—C1099.0 (2)
N2—C12—C16—N5114.4 (2)C17—C16—N4—C10137.2 (2)
C13—C12—C16—N5129.2 (2)C12—C16—N4—C1011.5 (3)
N3—C12—C16—C17118.4 (2)N5—C16—N4—C2045.7 (3)
N2—C12—C16—C17124.7 (2)C17—C16—N4—C2078.2 (3)
C13—C12—C16—C178.2 (3)C12—C16—N4—C20156.2 (2)
N4—C16—C17—O56.1 (4)N6—C20—N4—C1089.7 (3)
N5—C16—C17—O5118.2 (3)N6—C20—N4—C1650.5 (3)
C12—C16—C17—O5125.1 (3)O2—C11—N5—C16170.1 (3)
N4—C16—C17—O6175.3 (2)N3—C11—N5—C1613.0 (3)
N5—C16—C17—O660.4 (3)O2—C11—N5—C2122.6 (4)
C12—C16—C17—O656.3 (3)N3—C11—N5—C21160.5 (2)
N6—C22—C23—C24125.3 (4)N4—C16—N5—C11105.4 (2)
N6—C22—C23—C2860.7 (5)C17—C16—N5—C11130.6 (2)
C28—C23—C24—C250.7 (9)C12—C16—N5—C116.2 (3)
C22—C23—C24—C25174.8 (5)N4—C16—N5—C2144.9 (3)
C23—C24—C25—C263.9 (11)C17—C16—N5—C2179.1 (3)
C24—C25—C26—C275.0 (11)C12—C16—N5—C21156.4 (2)
C25—C26—C27—C281.7 (11)N6—C21—N5—C1197.9 (3)
C24—C23—C28—C273.9 (8)N6—C21—N5—C1648.3 (3)
C22—C23—C28—C27178.0 (5)N4—C20—N6—C2279.0 (3)
C26—C27—C28—C232.8 (9)N4—C20—N6—C2150.7 (3)
C6—C7—N1—C960.2 (4)C23—C22—N6—C20165.7 (3)
C6—C7—N1—C8169.9 (3)C23—C22—N6—C2166.1 (3)
N2—C9—N1—C778.6 (3)N5—C21—N6—C2049.7 (3)
N2—C9—N1—C852.9 (3)N5—C21—N6—C2279.8 (3)
N3—C8—N1—C780.3 (3)O3—C13—O4—C1415.9 (7)
N3—C8—N1—C951.7 (3)C12—C13—O4—C14163.7 (4)
O1—C10—N2—C12167.5 (3)O3—C13—O4—C14'23.3 (7)
N4—C10—N2—C1215.4 (3)C12—C13—O4—C14'157.1 (6)
O1—C10—N2—C923.2 (4)C15—C14—O4—C13117.0 (6)
N4—C10—N2—C9159.7 (2)C15—C14—O4—C14'39.8 (10)
N3—C12—N2—C10103.6 (2)C15'—C14'—O4—C13129.1 (9)
C13—C12—N2—C10128.0 (2)C15'—C14'—O4—C1410.7 (8)
C16—C12—N2—C107.8 (3)O5—C17—O6—C187.4 (5)
N3—C12—N2—C943.6 (3)C16—C17—O6—C18173.9 (3)
C13—C12—N2—C984.9 (3)C19—C18—O6—C17170.0 (3)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C8—H8A···O1i0.972.443.261 (3)142
Symmetry code: (i) x+1, y, z.
 

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