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The title compound, diaquabis{2-[(5-methylpyrazol-3-yl)methyl]benzimidazole}cobalt(II) dichloride dihydrate acetone solvate, [Co(C12H12N4)2(H2O)2]Cl2·2H2O·C3H6O, is composed of the cationic complex [Co(C12H12N4)2(H2O)2]2+, with two chloride ions, two water molecules and one acetone molecule. The cobalt ion, linked to two water molecules and four N atoms of the deformed ligand, exhibits a slightly distorted octahedral coordination.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536803014028/dn6080sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536803014028/dn6080Isup2.hkl
Contains datablock I

CCDC reference: 221619

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.003 Å
  • Disorder in solvent or counterion
  • R factor = 0.037
  • wR factor = 0.097
  • Data-to-parameter ratio = 14.3

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.96
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) ... 2.73 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.11 Ratio PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors .... C44 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 27.00 Perc. PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 15.10 Deg. C46 -C44 -C46A 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 19.40 Deg. C45 -C44 -C45A 1.555 1.555 1.555
1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 7 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 3 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 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: KappaCCD Software (Nonius, 1998); data reduction: DENZO and SCALEPACK (Otwinowski & Minor, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPIII (Burnett & Johnson, 1996); software used to prepare material for publication: SHELXL97.

diaquabis{2-[(5-methylpyrazol-3-yl)methyl]benzimidazole}cobalt(II) dichloride dihydrate acetone solvate top
Crystal data top
[Co(C12H12N4)2(H2O)2]Cl2·2H2O·C3H6OF(000) = 1428
Mr = 684.5Dx = 1.39 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybcCell parameters from 45369 reflections
a = 12.3576 (2) Åθ = 2–26.4°
b = 19.1210 (3) ŵ = 0.74 mm1
c = 13.9169 (2) ÅT = 293 K
β = 96.182 (5)°Cube, brown
V = 3269.30 (9) Å30.3 × 0.25 × 0.25 mm
Z = 4
Data collection top
Nonius KappaCCD
diffractometer
5689 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.037
Graphite monochromatorθmax = 26.4°, θmin = 1.7°
φ scanh = 015
45369 measured reflectionsk = 023
6413 independent 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)] = 0.037Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.097H atoms treated by a mixture of independent and constrained refinement
S = 1.10 w = 1/[σ2(Fo2) + (0.0375P)2 + 2.0272P]
where P = (Fo2 + 2Fc2)/3
6413 reflections(Δ/σ)max = 0.002
447 parametersΔρmax = 0.30 e Å3
59 restraintsΔρmin = 0.31 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)
Co10.74505 (2)0.097284 (13)0.236120 (18)0.03184 (9)
Cl10.88342 (7)0.31949 (4)0.22799 (6)0.0734 (2)
Cl20.57156 (6)0.29107 (3)0.43553 (5)0.06498 (19)
O10.67167 (15)0.18205 (8)0.15112 (12)0.0503 (4)
O20.80762 (16)0.17976 (9)0.32817 (12)0.0552 (4)
O410.7937 (2)0.21015 (14)0.51331 (17)0.0914 (7)
O420.6255 (2)0.31375 (13)0.22020 (18)0.0807 (6)
N10.83323 (13)0.01771 (8)0.31915 (12)0.0366 (4)
N80.94657 (15)0.07192 (9)0.34515 (14)0.0451 (4)
H80.99200.10410.33340.054*
N120.88325 (14)0.10210 (9)0.16047 (13)0.0418 (4)
N130.92043 (16)0.15749 (10)0.11341 (15)0.0511 (5)
H130.89260.19870.11380.061*
N210.66968 (13)0.02383 (8)0.13644 (12)0.0360 (3)
N280.57628 (15)0.07152 (9)0.09027 (13)0.0447 (4)
H280.53590.10790.09370.054*
N320.60829 (13)0.08339 (8)0.31270 (12)0.0348 (3)
N330.56362 (14)0.12786 (9)0.37346 (12)0.0385 (4)
H330.58330.17070.38250.046*
C20.83665 (16)0.00292 (11)0.41596 (15)0.0388 (4)
C30.78712 (18)0.02555 (12)0.49187 (16)0.0458 (5)
H30.73960.06330.48240.055*
C40.8113 (2)0.00449 (14)0.58250 (17)0.0558 (6)
H40.77930.01360.63470.067*
C50.8818 (2)0.06087 (15)0.59729 (19)0.0611 (7)
H50.89600.07940.65910.073*
C60.9315 (2)0.09011 (13)0.52294 (19)0.0554 (6)
H60.97840.12810.53280.066*
C70.90774 (17)0.05974 (11)0.43230 (17)0.0435 (5)
C90.90133 (16)0.02478 (10)0.28117 (15)0.0388 (4)
C100.92870 (19)0.02290 (11)0.17930 (16)0.0454 (5)
H10A0.86970.04440.13790.054*
H10B0.99360.05080.17480.054*
C110.94778 (17)0.04913 (11)0.14234 (15)0.0405 (4)
C141.0056 (2)0.14070 (14)0.06616 (19)0.0574 (6)
C151.0259 (2)0.07159 (14)0.08397 (18)0.0537 (6)
H151.08080.04480.06170.064*
C161.0590 (3)0.19300 (19)0.0065 (3)0.0955 (12)
H16A1.01310.20150.05250.143*
H16B1.12780.17510.00830.143*
H16C1.07020.23590.04190.143*
C220.67686 (16)0.01285 (11)0.03779 (14)0.0390 (4)
C230.72845 (19)0.05097 (13)0.02892 (16)0.0480 (5)
H230.76590.09200.01140.058*
C240.7220 (2)0.02550 (15)0.12269 (17)0.0579 (6)
H240.75580.05000.16880.070*
C250.6664 (2)0.03572 (17)0.14925 (18)0.0652 (7)
H250.66540.05180.21240.078*
C260.6127 (2)0.07324 (15)0.08494 (19)0.0609 (7)
H260.57380.11360.10330.073*
C270.61942 (18)0.04781 (12)0.00874 (16)0.0442 (5)
C290.60849 (16)0.02766 (10)0.16355 (15)0.0373 (4)
C300.58120 (18)0.04033 (10)0.26350 (15)0.0417 (5)
H30A0.64220.06410.29930.050*
H30B0.51930.07180.26030.050*
C310.55499 (16)0.02336 (10)0.31905 (14)0.0351 (4)
C340.48496 (18)0.09684 (12)0.41782 (15)0.0437 (5)
C350.47787 (17)0.02952 (12)0.38407 (15)0.0436 (5)
H350.43080.00510.40130.052*
C360.4250 (2)0.13399 (15)0.4899 (2)0.0652 (7)
H36A0.47260.14110.54830.098*
H36B0.36360.10640.50370.098*
H36C0.40010.17850.46420.098*
O430.2392 (4)0.3371 (2)0.2893 (5)0.1297 (18)0.71
C440.2529 (3)0.27798 (19)0.2580 (3)0.0981 (13)
C450.3403 (10)0.2569 (6)0.2029 (10)0.169 (6)0.71
H45A0.31090.24500.13830.254*0.71
H45B0.37700.21700.23300.254*0.71
H45C0.39100.29480.20080.254*0.71
C460.1873 (13)0.2250 (8)0.2962 (12)0.210 (8)0.71
H46A0.11250.23960.28910.316*0.71
H46B0.21120.21800.36350.316*0.71
H46C0.19420.18210.26170.316*0.71
O43A0.2481 (12)0.3273 (8)0.1962 (15)0.179 (7)0.29
C45A0.3442 (19)0.2345 (17)0.222 (2)0.202 (19)0.29
H45D0.31640.20890.16570.303*0.29
H45E0.37180.20240.27210.303*0.29
H45F0.40170.26490.20710.303*0.29
C46A0.1661 (17)0.2287 (9)0.2747 (18)0.100 (6)0.29
H46D0.18920.20010.32980.150*0.29
H46E0.15040.19940.21880.150*0.29
H46F0.10190.25410.28630.150*0.29
H210.829 (2)0.2156 (9)0.3045 (17)0.070 (5)*
H220.805 (2)0.1863 (14)0.3857 (8)0.070 (5)*
H110.639 (2)0.1779 (14)0.0971 (11)0.070 (5)*
H120.653 (2)0.2188 (9)0.1742 (17)0.070 (5)*
H4110.816 (3)0.198 (2)0.5689 (13)0.122 (8)*
H4210.6856 (19)0.331 (2)0.213 (3)0.122 (8)*
H4220.610 (4)0.308 (2)0.2764 (14)0.122 (8)*
H4120.739 (2)0.235 (2)0.513 (3)0.122 (8)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.03251 (14)0.02836 (14)0.03522 (15)0.00038 (10)0.00626 (10)0.00122 (9)
Cl10.0819 (5)0.0663 (4)0.0726 (4)0.0322 (4)0.0110 (4)0.0063 (3)
Cl20.0882 (5)0.0418 (3)0.0616 (4)0.0099 (3)0.0070 (3)0.0063 (3)
O10.0679 (11)0.0383 (8)0.0433 (9)0.0082 (7)0.0004 (8)0.0012 (7)
O20.0783 (12)0.0422 (9)0.0459 (9)0.0170 (8)0.0103 (9)0.0057 (7)
O410.121 (2)0.0919 (17)0.0617 (13)0.0397 (15)0.0105 (13)0.0113 (12)
O420.0860 (15)0.0762 (14)0.0802 (15)0.0138 (12)0.0106 (13)0.0089 (12)
N10.0368 (8)0.0366 (8)0.0365 (9)0.0039 (7)0.0036 (7)0.0015 (7)
N80.0458 (10)0.0347 (9)0.0540 (11)0.0080 (7)0.0022 (8)0.0039 (8)
N120.0397 (9)0.0364 (9)0.0515 (10)0.0005 (7)0.0146 (8)0.0025 (7)
N130.0504 (11)0.0393 (9)0.0668 (12)0.0002 (8)0.0218 (9)0.0076 (9)
N210.0395 (9)0.0346 (8)0.0338 (8)0.0018 (7)0.0041 (7)0.0039 (6)
N280.0478 (10)0.0369 (9)0.0486 (10)0.0054 (8)0.0021 (8)0.0110 (8)
N320.0347 (8)0.0326 (8)0.0379 (9)0.0002 (6)0.0081 (7)0.0026 (6)
N330.0413 (9)0.0346 (8)0.0408 (9)0.0017 (7)0.0102 (7)0.0049 (7)
C20.0359 (10)0.0392 (10)0.0405 (11)0.0053 (8)0.0002 (8)0.0040 (8)
C30.0420 (11)0.0535 (13)0.0421 (11)0.0051 (9)0.0052 (9)0.0011 (9)
C40.0543 (14)0.0718 (16)0.0412 (12)0.0159 (12)0.0049 (11)0.0045 (11)
C50.0638 (16)0.0692 (17)0.0475 (14)0.0183 (13)0.0069 (12)0.0189 (12)
C60.0575 (14)0.0452 (12)0.0607 (15)0.0044 (11)0.0065 (12)0.0178 (11)
C70.0402 (11)0.0370 (10)0.0516 (12)0.0033 (8)0.0022 (9)0.0069 (9)
C90.0374 (10)0.0323 (9)0.0461 (11)0.0041 (8)0.0024 (9)0.0003 (8)
C100.0484 (12)0.0413 (11)0.0473 (12)0.0112 (9)0.0089 (10)0.0040 (9)
C110.0380 (10)0.0444 (11)0.0395 (11)0.0067 (8)0.0064 (9)0.0034 (8)
C140.0501 (13)0.0631 (15)0.0624 (15)0.0054 (11)0.0222 (12)0.0063 (12)
C150.0457 (12)0.0656 (15)0.0526 (14)0.0088 (11)0.0174 (11)0.0004 (11)
C160.095 (2)0.089 (2)0.113 (3)0.009 (2)0.055 (2)0.029 (2)
C220.0386 (10)0.0431 (11)0.0344 (10)0.0074 (8)0.0003 (8)0.0036 (8)
C230.0474 (12)0.0557 (13)0.0411 (11)0.0092 (10)0.0060 (10)0.0034 (10)
C240.0572 (14)0.0788 (18)0.0383 (12)0.0199 (13)0.0072 (11)0.0053 (11)
C250.0663 (16)0.092 (2)0.0360 (12)0.0208 (15)0.0012 (12)0.0128 (13)
C260.0616 (15)0.0690 (16)0.0496 (14)0.0086 (13)0.0054 (12)0.0238 (12)
C270.0426 (11)0.0456 (11)0.0432 (11)0.0073 (9)0.0016 (9)0.0083 (9)
C290.0390 (10)0.0306 (9)0.0416 (11)0.0004 (8)0.0015 (8)0.0054 (8)
C300.0469 (11)0.0334 (10)0.0458 (11)0.0077 (8)0.0097 (9)0.0018 (8)
C310.0361 (10)0.0348 (9)0.0343 (10)0.0031 (8)0.0036 (8)0.0008 (7)
C340.0428 (11)0.0524 (12)0.0372 (11)0.0014 (9)0.0108 (9)0.0005 (9)
C350.0429 (11)0.0486 (12)0.0406 (11)0.0092 (9)0.0106 (9)0.0023 (9)
C360.0719 (17)0.0688 (17)0.0607 (16)0.0007 (14)0.0338 (14)0.0087 (13)
O430.125 (4)0.069 (2)0.194 (5)0.007 (2)0.009 (4)0.023 (3)
C440.099 (3)0.058 (2)0.131 (3)0.0077 (18)0.019 (3)0.015 (2)
C450.201 (12)0.141 (8)0.184 (10)0.075 (8)0.103 (10)0.053 (7)
C460.247 (17)0.199 (13)0.203 (13)0.002 (11)0.104 (12)0.072 (10)
O43A0.132 (10)0.101 (9)0.296 (19)0.012 (8)0.009 (13)0.071 (12)
C45A0.12 (2)0.28 (4)0.20 (3)0.13 (3)0.001 (18)0.06 (3)
C46A0.099 (10)0.069 (9)0.135 (15)0.041 (8)0.027 (10)0.039 (10)
Geometric parameters (Å, º) top
Co1—N122.1026 (17)C11—C151.395 (3)
Co1—N322.1096 (16)C14—C151.363 (4)
Co1—N212.1181 (16)C14—C161.498 (4)
Co1—O22.1243 (16)C15—H150.9300
Co1—N12.1369 (16)C16—H16A0.9600
Co1—O12.1489 (15)C16—H16B0.9600
O1—H110.82 (2)C16—H16C0.9600
O1—H120.82 (2)C22—C231.388 (3)
O2—H210.82 (2)C22—C271.397 (3)
O2—H220.81 (1)C23—C241.387 (3)
O41—H4110.83 (2)C23—H230.9300
O41—H4120.82 (3)C24—C251.388 (4)
O42—H4210.83 (3)C24—H240.9300
O42—H4220.83 (3)C25—C261.373 (4)
N1—C91.321 (3)C25—H250.9300
N1—C21.400 (3)C26—C271.386 (3)
N8—C91.346 (3)C26—H260.9300
N8—C71.372 (3)C29—C301.486 (3)
N8—H80.8600C30—C311.496 (3)
N12—C111.330 (3)C30—H30A0.9700
N12—N131.352 (2)C30—H30B0.9700
N13—C141.339 (3)C31—C351.388 (3)
N13—H130.8600C34—C351.370 (3)
N21—C291.321 (3)C34—C361.490 (3)
N21—C221.401 (3)C35—H350.9300
N28—C291.347 (3)C36—H36A0.9600
N28—C271.381 (3)C36—H36B0.9600
N28—H280.8600C36—H36C0.9600
N32—C311.331 (2)O43—C441.229 (6)
N32—N331.358 (2)C44—O43A1.273 (12)
N33—C341.344 (3)C44—C461.436 (10)
N33—H330.8600C44—C451.448 (9)
C2—C31.388 (3)C44—C46A1.465 (12)
C2—C71.400 (3)C44—C45A1.525 (15)
C3—C41.389 (3)C45—H45A0.9600
C3—H30.9300C45—H45B0.9600
C4—C51.388 (4)C45—H45C0.9600
C4—H40.9300C46—H46A0.9600
C5—C61.377 (4)C46—H46B0.9600
C5—H50.9300C46—H46C0.9600
C6—C71.391 (3)C45A—H45D0.9600
C6—H60.9300C45A—H45E0.9600
C9—C101.493 (3)C45A—H45F0.9600
C10—C111.498 (3)C46A—H46D0.9600
C10—H10A0.9700C46A—H46E0.9600
C10—H10B0.9700C46A—H46F0.9600
N12—Co1—N32175.25 (6)C11—C15—H15126.9
N12—Co1—N2191.41 (7)C14—C16—H16A109.5
N32—Co1—N2185.85 (6)C14—C16—H16B109.5
N12—Co1—O290.40 (7)H16A—C16—H16B109.5
N32—Co1—O292.76 (7)C14—C16—H16C109.5
N21—Co1—O2173.25 (7)H16A—C16—H16C109.5
N12—Co1—N184.69 (7)H16B—C16—H16C109.5
N32—Co1—N191.54 (6)C23—C22—C27119.9 (2)
N21—Co1—N192.56 (6)C23—C22—N21131.2 (2)
O2—Co1—N194.08 (7)C27—C22—N21108.92 (18)
N12—Co1—O190.50 (7)C24—C23—C22117.4 (2)
N32—Co1—O193.41 (7)C24—C23—H23121.3
N21—Co1—O190.57 (6)C22—C23—H23121.3
O2—Co1—O182.91 (7)C23—C24—C25121.6 (2)
N1—Co1—O1174.32 (7)C23—C24—H24119.2
Co1—O1—H11124.8 (18)C25—C24—H24119.2
Co1—O1—H12123.6 (18)C26—C25—C24121.9 (2)
H11—O1—H12108.2 (16)C26—C25—H25119.1
Co1—O2—H21119.5 (19)C24—C25—H25119.1
Co1—O2—H22130.9 (19)C25—C26—C27116.5 (3)
H21—O2—H22109 (2)C25—C26—H26121.8
H411—O41—H412111 (2)C27—C26—H26121.8
H421—O42—H422118 (5)N28—C27—C26131.9 (2)
C9—N1—C2104.91 (16)N28—C27—C22105.30 (18)
C9—N1—Co1122.11 (14)C26—C27—C22122.8 (2)
C2—N1—Co1132.98 (13)N21—C29—N28112.30 (18)
C9—N8—C7108.14 (17)N21—C29—C30125.69 (17)
C9—N8—H8125.9N28—C29—C30121.93 (18)
C7—N8—H8125.9C29—C30—C31115.75 (17)
C11—N12—N13105.24 (17)C29—C30—H30A108.3
C11—N12—Co1126.70 (14)C31—C30—H30A108.3
N13—N12—Co1127.86 (13)C29—C30—H30B108.3
C14—N13—N12112.11 (19)C31—C30—H30B108.3
C14—N13—H13123.9H30A—C30—H30B107.4
N12—N13—H13123.9N32—C31—C35110.46 (18)
C29—N21—C22105.47 (16)N32—C31—C30122.09 (17)
C29—N21—Co1122.15 (13)C35—C31—C30127.43 (18)
C22—N21—Co1132.17 (13)N33—C34—C35106.25 (18)
C29—N28—C27107.99 (18)N33—C34—C36122.4 (2)
C29—N28—H28126.0C35—C34—C36131.4 (2)
C27—N28—H28126.0C34—C35—C31106.28 (18)
C31—N32—N33105.15 (15)C34—C35—H35126.9
C31—N32—Co1124.83 (13)C31—C35—H35126.9
N33—N32—Co1129.60 (12)C34—C36—H36A109.5
C34—N33—N32111.86 (17)C34—C36—H36B109.5
C34—N33—H33124.1H36A—C36—H36B109.5
N32—N33—H33124.1C34—C36—H36C109.5
C3—C2—N1130.68 (19)H36A—C36—H36C109.5
C3—C2—C7120.1 (2)H36B—C36—H36C109.5
N1—C2—C7109.17 (19)O43—C44—O43A64.0 (10)
C2—C3—C4117.4 (2)O43—C44—C46114.3 (8)
C2—C3—H3121.3O43A—C44—C46141.8 (11)
C4—C3—H3121.3O43—C44—C45125.6 (6)
C5—C4—C3121.7 (2)O43A—C44—C4580.3 (11)
C5—C4—H4119.1C46—C44—C45118.9 (9)
C3—C4—H4119.1O43—C44—C46A113.8 (9)
C6—C5—C4121.8 (2)O43A—C44—C46A127.0 (13)
C6—C5—H5119.1C46—C44—C46A15.1 (17)
C4—C5—H5119.1C45—C44—C46A120.4 (9)
C5—C6—C7116.4 (2)O43—C44—C45A138.6 (15)
C5—C6—H6121.8O43A—C44—C45A99.6 (13)
C7—C6—H6121.8C46—C44—C45A101.7 (16)
N8—C7—C6132.2 (2)C45—C44—C45A19.4 (13)
N8—C7—C2105.15 (18)C46A—C44—C45A106.3 (14)
C6—C7—C2122.6 (2)C44—C45—H45A109.5
N1—C9—N8112.62 (19)C44—C45—H45B109.5
N1—C9—C10125.77 (18)C44—C45—H45C109.5
N8—C9—C10121.61 (18)C44—C46—H46A109.5
C9—C10—C11114.11 (17)C44—C46—H46B109.5
C9—C10—H10A108.7C44—C46—H46C109.5
C11—C10—H10A108.7C44—C45A—H45D109.5
C9—C10—H10B108.7C44—C45A—H45E109.5
C11—C10—H10B108.7H45D—C45A—H45E109.5
H10A—C10—H10B107.6C44—C45A—H45F109.5
N12—C11—C15110.0 (2)H45D—C45A—H45F109.5
N12—C11—C10121.02 (18)H45E—C45A—H45F109.5
C15—C11—C10128.88 (19)C44—C46A—H46D109.5
N13—C14—C15106.4 (2)C44—C46A—H46E109.5
N13—C14—C16121.9 (3)H46D—C46A—H46E109.5
C15—C14—C16131.7 (3)C44—C46A—H46F109.5
C14—C15—C11106.2 (2)H46D—C46A—H46F109.5
C14—C15—H15126.9H46E—C46A—H46F109.5
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O2—H22···O410.81 (1)1.85 (1)2.665 (3)174 (3)
O1—H12···O420.82 (2)1.97 (1)2.777 (3)171 (3)
O41—H412···O1i0.82 (3)2.69 (3)3.290 (3)131 (3)
N13—H13···O41ii0.862.473.214 (4)145
N8—H8···Cl1iii0.862.353.1971 (19)169
N28—H28···Cl2iv0.862.353.1983 (19)167
N13—H13···Cl10.862.813.536 (2)143
N33—H33···Cl20.862.433.2367 (18)157
O2—H21···Cl10.82 (2)2.39 (1)3.2001 (18)177 (3)
O1—H11···Cl2ii0.82 (2)2.39 (2)3.1618 (17)158 (3)
O41—H411···Cl1i0.83 (2)2.31 (1)3.125 (2)171 (4)
O42—H421···Cl10.83 (3)2.44 (3)3.180 (3)149 (4)
O42—H422···Cl20.83 (3)2.34 (1)3.169 (3)179 (4)
Symmetry codes: (i) x, y+1/2, z+1/2; (ii) x, y+1/2, z1/2; (iii) x+2, y1/2, z+1/2; (iv) x+1, y1/2, z+1/2.
 

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