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In the title complex, [Cu(C9H7O3)(C27H27N7)]ClO4·0.5C3H7NO, the CuII ion five-coordinate with an N4O ligand set and has a distorted trigonal–bipyramidal geometry.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807006605/lh2300sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807006605/lh2300Isup2.hkl
Contains datablock I

CCDC reference: 627349

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.006 Å
  • Disorder in solvent or counterion
  • R factor = 0.062
  • wR factor = 0.206
  • Data-to-parameter ratio = 18.5

checkCIF/PLATON results

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Alert level C 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 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for N8 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for Cl1 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 25.00 Perc.
Alert level G PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 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 3 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Bruker, 2000); program(s) used to refine structure: SHELXTL; molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: SHELXTL.

(4-Hydroxycinnamato)[tris(N-methylbenzimidazol-2-ylmethyl)amine]copper(II)] perchlorate dimethylformamide hemisolvate top
Crystal data top
[Cu(C9H7O3)(C27H27N7)]ClO4·0.5C3H7NOF(000) = 1684
Mr = 812.24Dx = 1.390 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 9619 reflections
a = 15.1645 (8) Åθ = 1.9–28.3°
b = 13.1277 (7) ŵ = 0.69 mm1
c = 19.6013 (10) ÅT = 293 K
β = 96.034 (2)°Block, green
V = 3880.5 (4) Å30.39 × 0.35 × 0.28 mm
Z = 4
Data collection top
Bruker SMART CCD
diffractometer
9619 independent reflections
Radiation source: fine-focus sealed tube4890 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.081
Detector resolution: 9.00 cm pixels mm-1θmax = 28.3°, θmin = 1.9°
φ and ω scansh = 1520
Absorption correction: multi-scan
(SADABS; Bruker, 2000)
k = 1715
Tmin = 0.767, Tmax = 0.828l = 2326
28111 measured reflections
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)] = 0.062Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.206H-atom parameters constrained
S = 0.94 w = 1/[σ2(Fo2) + (0.1183P)2]
where P = (Fo2 + 2Fc2)/3
9619 reflections(Δ/σ)max < 0.001
519 parametersΔρmax = 0.93 e Å3
30 restraintsΔρmin = 0.50 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)
Cu10.27535 (3)0.34152 (3)0.01749 (2)0.04117 (17)
Cl10.48498 (12)0.44305 (13)0.37230 (7)0.0871 (5)
O10.1510 (2)0.9095 (2)0.23440 (14)0.0555 (8)
H10.15840.91280.27640.100*
O20.2064 (2)0.4567 (2)0.01637 (12)0.0527 (8)
O30.18326 (19)0.4085 (2)0.12528 (13)0.0487 (7)
O40.3960 (4)0.4645 (5)0.3779 (3)0.153 (2)
O50.4868 (4)0.3721 (5)0.3170 (3)0.148 (2)
O60.5233 (4)0.3980 (5)0.4325 (3)0.145 (2)
O70.5366 (4)0.5225 (4)0.3541 (2)0.135 (2)
O80.2579 (7)0.8316 (9)0.1228 (5)0.125 (3)0.50
N10.3543 (2)0.2216 (2)0.06619 (16)0.0435 (7)
N20.3921 (2)0.3623 (2)0.02518 (16)0.0437 (8)
N30.5388 (2)0.3436 (3)0.00956 (18)0.0504 (8)
N40.1995 (2)0.2131 (2)0.01462 (16)0.0443 (8)
N50.1993 (2)0.0450 (2)0.02885 (16)0.0482 (8)
N60.2546 (2)0.3673 (2)0.11749 (15)0.0394 (7)
N70.2752 (2)0.3169 (2)0.22623 (15)0.0429 (8)
N80.3057 (4)0.7807 (6)0.2269 (4)0.0531 (18)0.50
C10.4477 (3)0.2560 (3)0.0725 (2)0.0496 (10)
H1A0.46100.29510.11430.100*
H1B0.48720.19780.07410.100*
C20.4601 (3)0.3198 (3)0.0122 (2)0.0470 (10)
C30.4291 (3)0.4171 (3)0.0766 (2)0.0444 (9)
C40.3888 (3)0.4714 (3)0.1318 (2)0.0497 (10)
H4A0.32760.47930.13860.100*
C50.4441 (3)0.5137 (4)0.1768 (2)0.0603 (12)
H5A0.41950.54990.21490.100*
C60.5376 (4)0.5021 (4)0.1648 (3)0.0644 (13)
H6A0.57330.53100.19540.100*
C70.5760 (3)0.4499 (4)0.1099 (3)0.0640 (12)
H7A0.63730.44360.10170.100*
C80.5208 (3)0.4065 (3)0.0667 (2)0.0496 (10)
C90.6262 (3)0.3070 (4)0.0177 (3)0.0705 (14)
H9A0.62060.26330.05630.100*
H9B0.66340.36390.03190.100*
H9C0.65220.26950.01720.100*
C100.3413 (3)0.1309 (3)0.0213 (2)0.0534 (11)
H10A0.35560.06940.04770.100*
H10B0.37980.13460.01520.100*
C110.2471 (3)0.1293 (3)0.0079 (2)0.0453 (9)
C120.1145 (3)0.0781 (3)0.05093 (18)0.0453 (9)
C130.0392 (3)0.0248 (4)0.0771 (2)0.0606 (12)
H13A0.04000.04520.08460.100*
C140.0371 (3)0.0825 (4)0.0913 (2)0.0610 (12)
H14A0.08930.05020.10860.100*
C150.0381 (3)0.1863 (4)0.0806 (2)0.0579 (12)
H15A0.09110.22160.08990.100*
C160.0375 (3)0.2393 (3)0.05645 (19)0.0485 (10)
H16A0.03660.30950.05030.100*
C170.1148 (3)0.1834 (3)0.04182 (18)0.0429 (9)
C180.2329 (4)0.0596 (3)0.0297 (3)0.0662 (13)
H18A0.22700.08460.07600.100*
H18B0.19950.10210.00200.100*
H18C0.29430.06060.01170.100*
C190.3252 (3)0.2007 (3)0.13570 (19)0.0473 (9)
H19A0.28090.14700.13260.100*
H19B0.37530.17900.16720.100*
C200.2873 (2)0.2960 (3)0.16047 (18)0.0382 (8)
C210.2152 (3)0.4384 (3)0.15708 (18)0.0399 (8)
C220.1678 (3)0.5263 (3)0.1386 (2)0.0521 (10)
H22A0.15950.54830.09330.100*
C230.1334 (4)0.5799 (3)0.1905 (2)0.0647 (13)
H23A0.10050.63860.17960.100*
C240.1468 (4)0.5484 (4)0.2586 (2)0.0669 (13)
H24A0.12260.58670.29190.100*
C250.1944 (3)0.4629 (4)0.2779 (2)0.0602 (12)
H25A0.20350.44220.32350.100*
C260.2288 (3)0.4084 (3)0.22554 (19)0.0438 (9)
C270.3032 (3)0.2544 (3)0.2871 (2)0.0589 (12)
H27A0.30790.18450.27370.100*
H27B0.26020.26030.31950.100*
H27C0.35980.27780.30780.100*
C280.0964 (3)0.8296 (3)0.21518 (19)0.0396 (8)
C290.0782 (3)0.8085 (3)0.1452 (2)0.0461 (9)
H29A0.10280.84910.11330.100*
C300.0247 (3)0.7291 (3)0.12356 (18)0.0458 (9)
H30A0.01280.71660.07680.100*
C310.0128 (3)0.6660 (3)0.17032 (18)0.0425 (9)
C320.0083 (3)0.6870 (3)0.23920 (19)0.0492 (10)
H32A0.01410.64500.27150.100*
C330.0611 (3)0.7677 (3)0.26143 (19)0.0493 (10)
H33A0.07290.78040.30820.100*
C340.0700 (3)0.5799 (3)0.14984 (19)0.0479 (10)
H34A0.07890.53440.18480.100*
C350.1111 (3)0.5567 (3)0.0893 (2)0.0489 (10)
H35A0.10250.59820.05210.100*
C360.1704 (3)0.4674 (3)0.07796 (19)0.0424 (9)
C370.3097 (7)0.7868 (11)0.1639 (7)0.088 (4)0.50
H37A0.35690.75390.14660.100*0.50
C380.2373 (7)0.8256 (8)0.2609 (6)0.071 (3)0.50
H38A0.18060.80450.23900.100*0.50
H38B0.24180.89850.25880.100*0.50
H38C0.24300.80430.30810.100*0.50
C390.3711 (7)0.7121 (8)0.2649 (5)0.072 (3)0.50
H39A0.42160.70430.23960.100*0.50
H39B0.34440.64680.27060.100*0.50
H39C0.38970.74090.30910.100*0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.0432 (3)0.0436 (3)0.0356 (3)0.0105 (2)0.00073 (19)0.00060 (19)
Cl10.0962 (12)0.0988 (11)0.0674 (8)0.0386 (9)0.0140 (8)0.0019 (8)
O10.063 (2)0.0444 (16)0.0568 (17)0.0095 (14)0.0047 (14)0.0077 (13)
O20.065 (2)0.0561 (17)0.0346 (14)0.0260 (14)0.0044 (13)0.0006 (12)
O30.0529 (17)0.0486 (16)0.0424 (14)0.0084 (13)0.0050 (12)0.0060 (12)
O40.121 (4)0.184 (5)0.157 (5)0.020 (4)0.030 (4)0.022 (4)
O50.163 (5)0.148 (4)0.137 (4)0.062 (4)0.032 (4)0.049 (4)
O60.133 (4)0.175 (5)0.132 (4)0.035 (4)0.040 (3)0.059 (4)
O70.167 (5)0.131 (4)0.106 (3)0.091 (4)0.008 (3)0.000 (3)
O80.082 (6)0.201 (8)0.091 (5)0.007 (6)0.006 (5)0.027 (5)
N10.0396 (18)0.0469 (18)0.0430 (17)0.0090 (14)0.0011 (14)0.0014 (14)
N20.0375 (18)0.0514 (19)0.0419 (17)0.0035 (14)0.0020 (14)0.0023 (14)
N30.0376 (19)0.057 (2)0.056 (2)0.0027 (15)0.0027 (16)0.0047 (17)
N40.0459 (19)0.0403 (18)0.0457 (18)0.0035 (14)0.0006 (15)0.0025 (14)
N50.061 (2)0.0417 (19)0.0419 (18)0.0015 (16)0.0055 (16)0.0003 (14)
N60.0379 (17)0.0440 (17)0.0357 (16)0.0045 (13)0.0013 (13)0.0027 (13)
N70.0445 (19)0.0499 (19)0.0335 (16)0.0077 (14)0.0001 (14)0.0055 (13)
N80.038 (4)0.068 (5)0.053 (4)0.013 (3)0.001 (3)0.031 (4)
C10.044 (2)0.053 (2)0.051 (2)0.0095 (19)0.0001 (19)0.0021 (18)
C20.042 (2)0.050 (2)0.049 (2)0.0052 (17)0.0009 (18)0.0084 (17)
C30.044 (2)0.042 (2)0.048 (2)0.0014 (17)0.0073 (18)0.0095 (17)
C40.053 (3)0.049 (2)0.047 (2)0.0044 (19)0.0069 (19)0.0031 (18)
C50.071 (3)0.058 (3)0.054 (3)0.009 (2)0.011 (2)0.001 (2)
C60.072 (3)0.063 (3)0.064 (3)0.014 (2)0.030 (3)0.004 (2)
C70.056 (3)0.062 (3)0.076 (3)0.005 (2)0.016 (2)0.010 (3)
C80.045 (2)0.047 (2)0.058 (2)0.0027 (18)0.010 (2)0.0136 (19)
C90.040 (3)0.084 (3)0.085 (3)0.009 (2)0.001 (2)0.006 (3)
C100.051 (3)0.048 (2)0.060 (3)0.0149 (19)0.001 (2)0.0095 (19)
C110.050 (2)0.045 (2)0.040 (2)0.0030 (18)0.0023 (18)0.0027 (16)
C120.052 (3)0.052 (2)0.0319 (19)0.0046 (19)0.0073 (17)0.0032 (16)
C130.068 (3)0.064 (3)0.050 (2)0.021 (2)0.006 (2)0.000 (2)
C140.059 (3)0.077 (3)0.046 (2)0.021 (2)0.002 (2)0.008 (2)
C150.049 (3)0.082 (3)0.042 (2)0.005 (2)0.0020 (19)0.013 (2)
C160.047 (2)0.062 (3)0.036 (2)0.0021 (19)0.0003 (17)0.0024 (18)
C170.046 (2)0.051 (2)0.0310 (18)0.0018 (17)0.0021 (16)0.0010 (16)
C180.090 (4)0.039 (2)0.070 (3)0.005 (2)0.009 (3)0.005 (2)
C190.052 (2)0.046 (2)0.043 (2)0.0087 (18)0.0003 (18)0.0055 (17)
C200.0348 (19)0.0413 (19)0.0374 (19)0.0011 (15)0.0012 (15)0.0032 (15)
C210.040 (2)0.043 (2)0.0379 (19)0.0012 (16)0.0070 (16)0.0012 (15)
C220.061 (3)0.048 (2)0.048 (2)0.010 (2)0.011 (2)0.0001 (18)
C230.084 (4)0.052 (3)0.061 (3)0.013 (2)0.022 (3)0.004 (2)
C240.090 (4)0.059 (3)0.055 (3)0.010 (3)0.025 (3)0.009 (2)
C250.078 (3)0.061 (3)0.043 (2)0.007 (2)0.015 (2)0.005 (2)
C260.047 (2)0.045 (2)0.039 (2)0.0073 (17)0.0045 (17)0.0020 (16)
C270.067 (3)0.063 (3)0.044 (2)0.010 (2)0.008 (2)0.018 (2)
C280.037 (2)0.038 (2)0.042 (2)0.0024 (15)0.0028 (16)0.0073 (15)
C290.053 (2)0.044 (2)0.042 (2)0.0028 (18)0.0037 (18)0.0020 (17)
C300.053 (2)0.053 (2)0.0307 (18)0.0056 (19)0.0017 (17)0.0044 (16)
C310.046 (2)0.047 (2)0.0331 (18)0.0065 (17)0.0007 (16)0.0018 (16)
C320.048 (2)0.067 (3)0.0331 (19)0.013 (2)0.0056 (17)0.0017 (18)
C330.052 (2)0.060 (3)0.0348 (19)0.007 (2)0.0001 (18)0.0075 (18)
C340.051 (2)0.051 (2)0.041 (2)0.0114 (19)0.0010 (18)0.0007 (17)
C350.055 (3)0.051 (2)0.040 (2)0.0114 (19)0.0026 (18)0.0002 (17)
C360.042 (2)0.044 (2)0.041 (2)0.0053 (17)0.0017 (17)0.0011 (16)
C370.039 (6)0.129 (10)0.090 (8)0.004 (6)0.024 (6)0.007 (8)
C380.051 (6)0.080 (7)0.085 (7)0.011 (5)0.026 (5)0.034 (6)
C390.069 (7)0.067 (6)0.080 (7)0.021 (5)0.000 (5)0.014 (5)
Geometric parameters (Å, º) top
Cu1—O21.917 (3)C10—H10B0.9700
Cu1—N62.046 (3)C12—C131.390 (6)
Cu1—N22.055 (3)C12—C171.394 (5)
Cu1—N42.100 (3)C13—C141.387 (7)
Cu1—N12.140 (3)C13—H13A0.9300
Cl1—O71.374 (4)C14—C151.379 (7)
Cl1—O61.391 (6)C14—H14A0.9300
Cl1—O41.394 (6)C15—C161.380 (6)
Cl1—O51.432 (5)C15—H15A0.9300
O1—C281.364 (4)C16—C171.387 (6)
O1—H10.8200C16—H16A0.9300
O2—C361.279 (4)C18—H18A0.9600
O3—C361.239 (4)C18—H18B0.9600
O8—C371.217 (14)C18—H18C0.9600
N1—C11.480 (5)C19—C201.480 (5)
N1—C101.481 (5)C19—H19A0.9700
N1—C191.501 (5)C19—H19B0.9700
N2—C21.323 (5)C21—C221.388 (5)
N2—C31.402 (5)C21—C261.393 (5)
N3—C21.345 (5)C22—C231.383 (6)
N3—C81.395 (5)C22—H22A0.9300
N3—C91.458 (6)C23—C241.391 (7)
N4—C111.315 (5)C23—H23A0.9300
N4—C171.393 (5)C24—C251.367 (7)
N5—C111.361 (5)C24—H24A0.9300
N5—C121.384 (5)C25—C261.397 (6)
N5—C181.465 (5)C25—H25A0.9300
N6—C201.321 (4)C27—H27A0.9600
N6—C211.388 (5)C27—H27B0.9600
N7—C201.349 (5)C27—H27C0.9600
N7—C261.391 (5)C28—C331.368 (5)
N7—C271.473 (5)C28—C291.397 (5)
N8—C371.245 (14)C29—C301.362 (5)
N8—C381.421 (11)C29—H29A0.9300
N8—C391.480 (12)C30—C311.400 (5)
C1—C21.476 (6)C30—H30A0.9300
C1—H1A0.9700C31—C321.382 (5)
C1—H1B0.9700C31—C341.455 (5)
C3—C41.384 (6)C32—C331.371 (6)
C3—C81.391 (6)C32—H32A0.9300
C4—C51.394 (6)C33—H33A0.9300
C4—H4A0.9300C34—C351.316 (5)
C5—C61.421 (7)C34—H34A0.9300
C5—H5A0.9300C35—C361.479 (5)
C6—C71.356 (7)C35—H35A0.9300
C6—H6A0.9300C37—H37A0.9300
C7—C81.375 (6)C38—H38A0.9600
C7—H7A0.9300C38—H38B0.9600
C9—H9A0.9600C38—H38C0.9600
C9—H9B0.9600C39—H39A0.9600
C9—H9C0.9600C39—H39B0.9600
C10—C111.484 (6)C39—H39C0.9600
C10—H10A0.9700
O2—Cu1—N693.88 (11)C15—C14—C13122.1 (4)
O2—Cu1—N2102.51 (13)C15—C14—H14A119.0
N6—Cu1—N2126.45 (12)C13—C14—H14A119.0
O2—Cu1—N4105.53 (13)C14—C15—C16121.9 (4)
N6—Cu1—N4106.58 (13)C14—C15—H15A119.0
N2—Cu1—N4116.94 (13)C16—C15—H15A119.0
O2—Cu1—N1173.53 (11)C15—C16—C17117.2 (4)
N6—Cu1—N180.19 (12)C15—C16—H16A121.4
N2—Cu1—N179.24 (13)C17—C16—H16A121.4
N4—Cu1—N178.86 (12)C16—C17—N4131.0 (4)
O7—Cl1—O6110.1 (4)C16—C17—C12120.4 (4)
O7—Cl1—O4116.7 (4)N4—C17—C12108.5 (4)
O6—Cl1—O4109.9 (4)N5—C18—H18A109.5
O7—Cl1—O5103.9 (3)N5—C18—H18B109.5
O6—Cl1—O5109.0 (4)H18A—C18—H18B109.5
O4—Cl1—O5106.7 (4)N5—C18—H18C109.5
C28—O1—H1109.5H18A—C18—H18C109.5
C36—O2—Cu1125.2 (2)H18B—C18—H18C109.5
C1—N1—C10111.2 (3)C20—C19—N1107.7 (3)
C1—N1—C19110.5 (3)C20—C19—H19A110.2
C10—N1—C19111.0 (3)N1—C19—H19A110.2
C1—N1—Cu1107.4 (2)C20—C19—H19B110.2
C10—N1—Cu1107.1 (2)N1—C19—H19B110.2
C19—N1—Cu1109.6 (2)H19A—C19—H19B108.5
C2—N2—C3105.5 (3)N6—C20—N7112.7 (3)
C2—N2—Cu1111.9 (3)N6—C20—C19121.5 (3)
C3—N2—Cu1141.9 (3)N7—C20—C19125.6 (3)
C2—N3—C8106.7 (3)C22—C21—N6130.9 (3)
C2—N3—C9127.6 (4)C22—C21—C26120.4 (4)
C8—N3—C9125.6 (4)N6—C21—C26108.6 (3)
C11—N4—C17106.1 (3)C23—C22—C21117.2 (4)
C11—N4—Cu1111.3 (3)C23—C22—H22A121.4
C17—N4—Cu1142.5 (3)C21—C22—H22A121.4
C11—N5—C12106.6 (3)C22—C23—C24121.7 (4)
C11—N5—C18126.2 (4)C22—C23—H23A119.1
C12—N5—C18127.1 (4)C24—C23—H23A119.1
C20—N6—C21105.9 (3)C25—C24—C23122.0 (4)
C20—N6—Cu1114.1 (2)C25—C24—H24A119.0
C21—N6—Cu1140.0 (2)C23—C24—H24A119.0
C20—N7—C26106.6 (3)C24—C25—C26116.4 (4)
C20—N7—C27127.2 (4)C24—C25—H25A121.8
C26—N7—C27126.2 (3)C26—C25—H25A121.8
C37—N8—C38123.5 (10)N7—C26—C21106.1 (3)
C37—N8—C39116.0 (9)N7—C26—C25131.5 (4)
C38—N8—C39120.0 (8)C21—C26—C25122.3 (4)
C2—C1—N1107.9 (3)N7—C27—H27A109.5
C2—C1—H1A110.1N7—C27—H27B109.5
N1—C1—H1A110.1H27A—C27—H27B109.5
C2—C1—H1B110.1N7—C27—H27C109.5
N1—C1—H1B110.1H27A—C27—H27C109.5
H1A—C1—H1B108.4H27B—C27—H27C109.5
N2—C2—N3113.1 (4)O1—C28—C33122.8 (3)
N2—C2—C1121.7 (4)O1—C28—C29118.3 (3)
N3—C2—C1125.2 (4)C33—C28—C29118.8 (3)
C4—C3—C8120.9 (4)C30—C29—C28120.5 (4)
C4—C3—N2130.5 (4)C30—C29—H29A119.7
C8—C3—N2108.5 (4)C28—C29—H29A119.7
C3—C4—C5117.0 (4)C29—C30—C31121.2 (3)
C3—C4—H4A121.5C29—C30—H30A119.4
C5—C4—H4A121.5C31—C30—H30A119.4
C4—C5—C6120.6 (4)C32—C31—C30117.0 (3)
C4—C5—H5A119.7C32—C31—C34119.6 (3)
C6—C5—H5A119.7C30—C31—C34123.4 (3)
C7—C6—C5121.5 (4)C33—C32—C31122.1 (4)
C7—C6—H6A119.2C33—C32—H32A118.9
C5—C6—H6A119.2C31—C32—H32A118.9
C6—C7—C8117.4 (5)C28—C33—C32120.3 (3)
C6—C7—H7A121.3C28—C33—H33A119.8
C8—C7—H7A121.3C32—C33—H33A119.8
C7—C8—C3122.5 (4)C35—C34—C31129.8 (4)
C7—C8—N3131.3 (4)C35—C34—H34A115.1
C3—C8—N3106.2 (4)C31—C34—H34A115.1
N3—C9—H9A109.5C34—C35—C36122.8 (4)
N3—C9—H9B109.5C34—C35—H35A118.6
H9A—C9—H9B109.5C36—C35—H35A118.6
N3—C9—H9C109.5O3—C36—O2123.5 (3)
H9A—C9—H9C109.5O3—C36—C35121.5 (3)
H9B—C9—H9C109.5O2—C36—C35114.9 (3)
N1—C10—C11107.6 (3)O8—C37—N8126.4 (12)
N1—C10—H10A110.2O8—C37—H37A116.8
C11—C10—H10A110.2N8—C37—H37A116.8
N1—C10—H10B110.2N8—C38—H38A109.5
C11—C10—H10B110.2N8—C38—H38B109.5
H10A—C10—H10B108.5H38A—C38—H38B109.5
N4—C11—N5112.4 (4)N8—C38—H38C109.5
N4—C11—C10121.5 (4)H38A—C38—H38C109.5
N5—C11—C10126.0 (4)H38B—C38—H38C109.5
N5—C12—C13131.1 (4)N8—C39—H39A109.5
N5—C12—C17106.3 (3)N8—C39—H39B109.5
C13—C12—C17122.6 (4)H39A—C39—H39B109.5
C14—C13—C12115.7 (4)N8—C39—H39C109.5
C14—C13—H13A122.1H39A—C39—H39C109.5
C12—C13—H13A122.1H39B—C39—H39C109.5
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1—H1···O3i0.821.932.742 (4)174.1
Symmetry code: (i) x, y+1/2, z1/2.
 

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