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A new ionic penta­nuclear FeIII cluster, namely, tri­ethyl­aza­nium tetra­kis­(μ2-5-amino-1,2,3,4-tetra­zolido)tetra­kis­(μ3-4-chloro-2-{[(1H-tetra­zol-1-id-5-yl)imino]­meth­yl}phenolato)di-μ3-oxido-penta­iron(III) aceto­nitrile monosolvate monohydrate, (C6H16N)[Fe5(C8H4ClN5O)4(CH2N5)4O2]·CH3CN·H2O, was syn­thesized using microvial synthesis methods and characterized by elemental analysis, FT–IR spectroscopy, single-crystal X-ray diffraction and thermogravimetric analysis. Magnetic studies reveal that the com­plex displays dominant anti­ferromagnetic intra­cluster inter­actions between the FeIII ions through the μ3-oxide bridges.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S205322962000861X/yo3074sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S205322962000861X/yo3074Isup2.hkl
Contains datablock I

mol

MDL mol file https://doi.org/10.1107/S205322962000861X/yo3074Isup3.mol
Supplementary material

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S205322962000861X/yo3074sup4.pdf
Figures S1 and S2 and Table S1,

CCDC reference: 2012343

Computing details top

Data collection: CrysAlis PRO (Rigaku OD, 2019); cell refinement: CrysAlis PRO (Rigaku OD, 2019); data reduction: CrysAlis PRO (Rigaku OD, 2019); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2018 (Sheldrick, 2015b), OLEX2 (Dolomanov et al., 2009), olex2.refine (Bourhis et al., 2015); molecular graphics: SHELXTL (Sheldrick, 2015b); software used to prepare material for publication: SHELXL2018 (Sheldrick, 2015b).

Triethylazanium tetrakis(µ2-5-amino-1,2,3,4-tetrazolido)tetrakis(µ3-4-chloro-2-{[(1H-tetrazol-1-id-5-yl)imino]methyl}phenolato)di-µ3-oxido-pentairon(III) acetonitrile monosolvate monohydrate top
Crystal data top
(C6H16N)[Fe5(C8H4ClN5O)4(CH2N5)4O2]·C2H3N·H2OF(000) = 3428
Mr = 1695.27Dx = 1.755 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
a = 11.2862 (3) ÅCell parameters from 11461 reflections
b = 29.3083 (8) Åθ = 3.7–27.6°
c = 19.6024 (6) ŵ = 1.36 mm1
β = 98.393 (2)°T = 293 K
V = 6414.6 (3) Å3Prism, bright black
Z = 40.23 × 0.19 × 0.16 mm
Data collection top
Rigaku OD SuperNova Single source
diffractometer with an Eos detector
8624 reflections with I > 2σ(I)
Detector resolution: 15.9784 pixels mm-1Rint = 0.041
phi and ω scansθmax = 25.0°, θmin = 3.3°
Absorption correction: multi-scan
(CrysAlis PRO; Rigaku OD, 2019)
h = 1313
Tmin = 0.741, Tmax = 0.806k = 3434
41127 measured reflectionsl = 2323
11282 independent reflections
Refinement top
Refinement on F266 restraints
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.054H-atom parameters constrained
wR(F2) = 0.175 w = 1/[σ2(Fo2) + (0.0967P)2 + 14.1292P]
where P = (Fo2 + 2Fc2)/3
S = 1.01(Δ/σ)max = 0.001
11282 reflectionsΔρmax = 0.87 e Å3
942 parametersΔρmin = 0.61 e Å3
Special details top

Experimental. CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Refinement. The diffraction data were collected on an SuperNova, Single source at offset, Eos with graphite monochromatic Mo-Kα radiation (λ = 0.71073 Å) using an ω scan mode in the range 3.33 θ 25.01°. Raw frame data were integrated with the SAINT program (Sheldrick, 2015). The structure of 1 was solved by direct methods using SHELXS (Sheldrick, 2015, Sheldrick, 2015a) and refined by full-matrix least-squares on F2 using SHELXL-2018 within the OLEX2 GUI (Dolomanov, et al. 2009). An empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. All non-hydrogen atoms were refined anisotropically. All hydrogen atoms were positioned geometrically and refined as riding. Calculations and graphics were performed with SHELXTL (Sheldrick, 2015). Computer programs: CrysAlis PRO, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171.NET) (compiled Aug 13 2014), SHELXL (Sheldrick, 2015), Olex2 (Bourhis et al., 2015; Dolomanov et al., 2009).

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Fe10.41940 (6)0.30919 (2)0.20281 (4)0.03719 (19)
Cl11.00954 (16)0.28073 (8)0.11593 (13)0.0938 (7)
O10.4983 (3)0.28539 (13)0.13112 (18)0.0459 (9)
N10.5401 (4)0.36763 (14)0.2045 (2)0.0368 (9)
C10.5182 (4)0.41023 (16)0.2327 (2)0.0329 (10)
Fe20.31230 (7)0.28437 (2)0.34661 (4)0.0386 (2)
Cl20.0188 (2)0.11173 (7)0.51002 (13)0.0957 (7)
O20.3332 (3)0.32735 (11)0.27598 (16)0.0351 (7)
N20.4177 (3)0.41894 (13)0.2569 (2)0.0319 (8)
C20.6450 (5)0.36249 (18)0.1848 (3)0.0406 (12)
H20.69800.38680.19280.049*
Fe30.26109 (6)0.38498 (2)0.27349 (3)0.03139 (18)
Cl30.34363 (19)0.63157 (6)0.62415 (9)0.0753 (5)
O30.3164 (3)0.23882 (13)0.4152 (2)0.0533 (10)
N30.4280 (3)0.46274 (13)0.2793 (2)0.0335 (9)
C30.6863 (5)0.3234 (2)0.1522 (3)0.0451 (13)
Fe40.27481 (6)0.49355 (2)0.31801 (3)0.03286 (18)
Cl40.34703 (17)0.51879 (7)0.09080 (8)0.0755 (5)
O40.1900 (3)0.44339 (11)0.27279 (16)0.0326 (7)
N40.5315 (4)0.47874 (15)0.2685 (2)0.0446 (11)
C40.6119 (5)0.28650 (19)0.1262 (3)0.0422 (12)
Fe50.02991 (6)0.45325 (2)0.22644 (3)0.03444 (19)
O50.3621 (3)0.54543 (12)0.35688 (17)0.0416 (8)
N50.5902 (4)0.44670 (15)0.2386 (2)0.0447 (10)
C50.6620 (5)0.2504 (2)0.0925 (3)0.0516 (14)
H50.61270.22730.07200.062*
O60.1326 (3)0.46345 (14)0.18686 (17)0.0454 (9)
N60.1184 (4)0.28887 (14)0.3511 (2)0.0403 (10)
C60.7832 (6)0.2489 (2)0.0897 (3)0.0593 (16)
H60.81590.22430.06910.071*
N70.0921 (3)0.35967 (14)0.2907 (2)0.0350 (9)
C70.8557 (6)0.2840 (2)0.1175 (3)0.0605 (17)
O70.3731 (5)0.5687 (2)0.3614 (3)0.0975 (18)
H7A0.41420.57800.32700.146*
H7B0.31320.58480.37220.146*
N80.0016 (4)0.38750 (15)0.2702 (2)0.0383 (10)
C80.8082 (5)0.3211 (2)0.1459 (3)0.0549 (15)
H80.85790.34540.16130.066*
N90.0999 (4)0.36907 (18)0.2876 (3)0.0533 (12)
C90.0470 (5)0.32472 (18)0.3208 (3)0.0408 (12)
N100.0708 (4)0.32938 (18)0.3194 (3)0.0571 (13)
C100.0624 (5)0.25876 (18)0.3832 (3)0.0479 (13)
H100.01890.26370.38350.057*
N110.3260 (4)0.46264 (13)0.4211 (2)0.0358 (9)
C110.1132 (6)0.21851 (18)0.4183 (3)0.0499 (14)
N120.3170 (3)0.38577 (13)0.38234 (19)0.0327 (9)
C120.2363 (6)0.20986 (18)0.4297 (3)0.0494 (14)
N130.3262 (4)0.34435 (14)0.4130 (2)0.0382 (9)
C130.2761 (7)0.1681 (2)0.4607 (4)0.0692 (19)
H130.35710.16080.46600.083*
N140.3397 (4)0.34980 (15)0.4797 (2)0.0468 (11)
C140.1967 (7)0.1381 (2)0.4831 (4)0.0704 (19)
H140.22360.11060.50350.084*
N150.3404 (4)0.39454 (15)0.4942 (2)0.0478 (11)
C150.0765 (7)0.1491 (2)0.4752 (4)0.0677 (19)
N160.0487 (4)0.42303 (14)0.1252 (2)0.0384 (9)
C160.0329 (7)0.1885 (2)0.4427 (3)0.0627 (17)
H160.04860.19500.43690.075*
N170.2155 (4)0.37604 (14)0.1654 (2)0.0363 (9)
C170.3263 (4)0.41544 (17)0.4331 (2)0.0349 (11)
N180.2821 (4)0.34534 (15)0.1365 (2)0.0400 (10)
C180.3408 (5)0.48841 (18)0.4760 (3)0.0439 (12)
H180.34550.47370.51830.053*
N190.2425 (4)0.34304 (19)0.0701 (2)0.0564 (13)
C190.3504 (5)0.53648 (17)0.4773 (3)0.0408 (12)
N200.1511 (5)0.37151 (19)0.0551 (2)0.0593 (14)
C200.3618 (4)0.56385 (17)0.4187 (3)0.0391 (11)
N210.5383 (4)0.27773 (15)0.2862 (2)0.0450 (11)
C210.3745 (5)0.61070 (18)0.4273 (3)0.0496 (14)
H210.38620.62870.38980.060*
N220.6443 (5)0.26012 (19)0.2880 (3)0.0613 (14)
C220.3702 (6)0.6312 (2)0.4899 (3)0.0548 (15)
H220.37770.66270.49440.066*
N230.6766 (5)0.2401 (2)0.3503 (3)0.0741 (17)
C230.3544 (5)0.6043 (2)0.5470 (3)0.0528 (14)
N240.4962 (4)0.27067 (15)0.3466 (2)0.0424 (10)
C240.3482 (5)0.55804 (19)0.5421 (3)0.0487 (13)
H240.34240.54050.58100.058*
N250.5830 (6)0.2344 (2)0.4502 (3)0.0830 (19)
H25A0.64350.22030.47250.100*
H25B0.52130.24010.46990.100*
C250.1372 (5)0.39184 (18)0.1145 (3)0.0412 (12)
N260.2707 (4)0.23936 (15)0.2606 (2)0.0453 (11)
C260.0171 (5)0.43764 (19)0.0693 (3)0.0431 (12)
H260.00680.42940.02750.052*
C270.1224 (5)0.46505 (18)0.0659 (3)0.0409 (12)
N270.2163 (6)0.20047 (19)0.2543 (3)0.0734 (12)
C280.1803 (4)0.47505 (19)0.1242 (3)0.0409 (12)
N280.2215 (6)0.18469 (19)0.1907 (3)0.0734 (12)
N290.3145 (4)0.25004 (15)0.2019 (2)0.0466 (11)
C290.2919 (5)0.4954 (2)0.1119 (3)0.0485 (13)
H290.33380.50030.14880.058*
N300.3074 (6)0.2132 (2)0.0948 (3)0.086 (2)
H30A0.34590.23500.07850.104*
H30B0.28460.18990.06950.104*
C300.3424 (5)0.5086 (2)0.0474 (3)0.0511 (14)
H300.41710.52260.04080.061*
N310.1061 (4)0.50810 (15)0.3523 (2)0.0418 (10)
C310.2818 (5)0.5011 (2)0.0087 (3)0.0486 (13)
N320.0759 (4)0.5352 (2)0.3990 (3)0.0625 (15)
C320.1761 (5)0.4793 (2)0.0000 (3)0.0494 (14)
H320.13770.47350.03800.059*
N330.0438 (5)0.5363 (2)0.3949 (3)0.0683 (16)
C330.5850 (6)0.2474 (2)0.3850 (3)0.0588 (16)
N340.0045 (4)0.49026 (15)0.3146 (2)0.0381 (9)
C340.2824 (6)0.2156 (2)0.1606 (3)0.0626 (17)
N350.2011 (4)0.5002 (2)0.3217 (3)0.0705 (17)
H35A0.22250.48210.28760.085*
H35B0.25440.51310.34230.085*
C350.2252 (5)0.57096 (18)0.1992 (3)0.0449 (13)
N360.1048 (4)0.51459 (15)0.1923 (2)0.0401 (10)
C360.0850 (5)0.5083 (2)0.3425 (3)0.0494 (14)
N370.0619 (5)0.54431 (17)0.1466 (2)0.0529 (12)
C370.194 (2)0.3940 (12)0.1808 (14)0.141 (6)0.484 (10)
H37A0.12310.40910.20400.169*0.484 (10)
H37B0.25970.41570.17730.169*0.484 (10)
C37'0.233 (2)0.3846 (11)0.1770 (13)0.141 (6)0.516 (10)
H37C0.20240.41200.20110.169*0.516 (10)
H37D0.31970.38610.17090.169*0.516 (10)
N380.1345 (5)0.58063 (18)0.1491 (3)0.0639 (14)
C380.173 (13)0.380 (3)0.107 (2)0.137 (10)0.484 (10)
H38A0.10230.36190.11030.206*0.484 (10)
H38B0.16260.40750.08130.206*0.484 (10)
H38C0.24070.36360.08520.206*0.484 (10)
C38'0.192 (11)0.384 (2)0.105 (2)0.137 (10)0.516 (10)
H38D0.10950.37520.10980.206*0.516 (10)
H38E0.20120.41410.08540.206*0.516 (10)
H38F0.24010.36290.07590.206*0.516 (10)
N390.2094 (4)0.53055 (14)0.2282 (2)0.0382 (9)
C390.3483 (13)0.3569 (7)0.2244 (10)0.117 (5)0.484 (10)
H39A0.39010.36650.17990.140*0.484 (10)
H39B0.36490.37900.25850.140*0.484 (10)
C39'0.2622 (15)0.3437 (7)0.2752 (10)0.117 (5)0.516 (10)
H39C0.26940.37450.29260.140*0.516 (10)
H39D0.21630.32620.31180.140*0.516 (10)
N400.3217 (5)0.59789 (18)0.2180 (3)0.0645 (15)
H40A0.37720.58930.25020.077*
H40B0.32760.62360.19760.077*
C400.396 (3)0.3097 (9)0.243 (2)0.135 (7)0.484 (10)
H40C0.38640.30640.29190.202*0.484 (10)
H40D0.35120.28620.22360.202*0.484 (10)
H40E0.47890.30720.22400.202*0.484 (10)
C40'0.389 (2)0.3230 (11)0.2606 (18)0.135 (7)0.516 (10)
H40F0.43650.33430.29360.202*0.516 (10)
H40G0.38340.29030.26390.202*0.516 (10)
H40H0.42540.33140.21500.202*0.516 (10)
N410.2219 (15)0.3560 (8)0.2219 (9)0.103 (4)0.484 (10)
H410.19880.32820.20080.124*0.484 (10)
C410.1588 (15)0.3621 (9)0.2902 (10)0.147 (7)0.484 (10)
H41A0.19310.34240.32200.177*0.484 (10)
H41B0.16710.39350.30460.177*0.484 (10)
N41'0.1951 (15)0.3460 (8)0.2190 (9)0.103 (4)0.516 (10)
H41'0.20690.31890.19140.124*0.516 (10)
C41'0.0704 (13)0.3512 (9)0.2460 (12)0.147 (7)0.516 (10)
H41C0.04730.32200.26700.177*0.516 (10)
H41D0.03050.35310.20550.177*0.516 (10)
N420.0147 (11)0.3378 (4)0.5054 (5)0.149 (3)
C420.0241 (18)0.3506 (10)0.2923 (16)0.128 (9)0.484 (10)
H42A0.02240.37800.29990.192*0.484 (10)
H42B0.01170.33720.24920.192*0.484 (10)
H42C0.00030.32940.32900.192*0.484 (10)
C42'0.011 (2)0.3837 (9)0.2920 (15)0.139 (10)0.516 (10)
H42D0.04010.41370.27860.208*0.516 (10)
H42E0.07340.38230.29060.208*0.516 (10)
H42F0.02660.37730.33790.208*0.516 (10)
C430.0137 (14)0.3727 (5)0.4832 (7)0.149 (3)
C440.0170 (10)0.4147 (3)0.4516 (5)0.102 (3)
H44A0.00180.41110.40490.153*
H44B0.04310.43410.47620.153*
H44C0.09450.42820.45150.153*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Fe10.0378 (4)0.0362 (4)0.0384 (4)0.0008 (3)0.0084 (3)0.0070 (3)
Cl10.0531 (10)0.1021 (15)0.1332 (19)0.0037 (10)0.0371 (11)0.0379 (14)
O10.046 (2)0.051 (2)0.042 (2)0.0027 (17)0.0117 (16)0.0159 (17)
N10.036 (2)0.038 (2)0.037 (2)0.0013 (18)0.0073 (17)0.0079 (18)
C10.031 (2)0.035 (3)0.033 (2)0.004 (2)0.0067 (19)0.002 (2)
Fe20.0452 (4)0.0296 (4)0.0421 (4)0.0017 (3)0.0106 (3)0.0010 (3)
Cl20.1143 (16)0.0631 (12)0.1173 (17)0.0273 (11)0.0420 (14)0.0211 (11)
O20.0399 (18)0.0295 (17)0.0372 (18)0.0011 (14)0.0098 (14)0.0030 (14)
N20.035 (2)0.026 (2)0.034 (2)0.0036 (17)0.0042 (16)0.0037 (16)
C20.039 (3)0.044 (3)0.039 (3)0.002 (2)0.009 (2)0.006 (2)
Fe30.0334 (4)0.0298 (4)0.0312 (4)0.0006 (3)0.0056 (3)0.0024 (3)
Cl30.1142 (15)0.0578 (10)0.0535 (9)0.0009 (10)0.0111 (9)0.0205 (8)
O30.056 (2)0.041 (2)0.066 (3)0.0027 (18)0.0150 (19)0.0148 (19)
N30.033 (2)0.032 (2)0.034 (2)0.0048 (17)0.0031 (17)0.0017 (17)
C30.040 (3)0.054 (3)0.042 (3)0.004 (3)0.009 (2)0.012 (3)
Fe40.0359 (4)0.0306 (4)0.0319 (4)0.0006 (3)0.0041 (3)0.0025 (3)
Cl40.0784 (11)0.1013 (14)0.0436 (8)0.0271 (10)0.0020 (8)0.0135 (9)
O40.0322 (17)0.0324 (17)0.0327 (17)0.0009 (14)0.0025 (13)0.0013 (14)
N40.038 (2)0.038 (2)0.059 (3)0.003 (2)0.010 (2)0.005 (2)
C40.044 (3)0.050 (3)0.034 (3)0.002 (2)0.010 (2)0.003 (2)
Fe50.0339 (4)0.0393 (4)0.0296 (4)0.0019 (3)0.0031 (3)0.0014 (3)
O50.053 (2)0.0368 (19)0.0351 (18)0.0050 (16)0.0084 (16)0.0026 (15)
N50.036 (2)0.042 (3)0.058 (3)0.005 (2)0.013 (2)0.004 (2)
C50.053 (3)0.055 (4)0.048 (3)0.004 (3)0.014 (3)0.013 (3)
O60.0331 (18)0.068 (3)0.0345 (19)0.0040 (17)0.0034 (15)0.0035 (17)
N60.043 (2)0.035 (2)0.043 (2)0.0073 (19)0.0102 (19)0.0002 (19)
C60.069 (4)0.058 (4)0.054 (4)0.009 (3)0.019 (3)0.011 (3)
N70.035 (2)0.035 (2)0.036 (2)0.0009 (18)0.0076 (17)0.0014 (18)
C70.049 (3)0.068 (4)0.068 (4)0.004 (3)0.022 (3)0.016 (3)
O70.091 (4)0.113 (5)0.089 (4)0.005 (3)0.016 (3)0.020 (3)
N80.034 (2)0.046 (3)0.035 (2)0.0000 (19)0.0066 (17)0.0013 (19)
C80.053 (3)0.057 (4)0.058 (4)0.001 (3)0.018 (3)0.014 (3)
N90.036 (2)0.062 (3)0.062 (3)0.003 (2)0.008 (2)0.008 (3)
C90.040 (3)0.040 (3)0.044 (3)0.008 (2)0.009 (2)0.004 (2)
N100.038 (3)0.059 (3)0.075 (4)0.003 (2)0.012 (2)0.019 (3)
C100.051 (3)0.039 (3)0.055 (3)0.002 (3)0.013 (3)0.002 (3)
N110.042 (2)0.028 (2)0.037 (2)0.0019 (17)0.0043 (18)0.0036 (17)
C110.067 (4)0.038 (3)0.048 (3)0.011 (3)0.019 (3)0.001 (2)
N120.041 (2)0.027 (2)0.031 (2)0.0004 (17)0.0073 (17)0.0010 (16)
C120.064 (4)0.036 (3)0.050 (3)0.001 (3)0.017 (3)0.001 (2)
N130.046 (2)0.029 (2)0.039 (2)0.0019 (18)0.0028 (18)0.0000 (18)
C130.076 (5)0.042 (3)0.090 (5)0.002 (3)0.017 (4)0.011 (3)
N140.071 (3)0.034 (2)0.035 (2)0.001 (2)0.007 (2)0.0002 (18)
C140.088 (5)0.040 (3)0.085 (5)0.002 (3)0.020 (4)0.012 (3)
N150.071 (3)0.035 (2)0.035 (2)0.004 (2)0.002 (2)0.0008 (19)
C150.092 (5)0.040 (3)0.075 (5)0.019 (3)0.021 (4)0.000 (3)
N160.038 (2)0.042 (2)0.034 (2)0.0015 (19)0.0030 (18)0.0005 (18)
C160.076 (4)0.045 (3)0.070 (4)0.009 (3)0.020 (3)0.004 (3)
N170.036 (2)0.037 (2)0.037 (2)0.0025 (18)0.0082 (18)0.0087 (18)
C170.038 (3)0.036 (3)0.030 (2)0.002 (2)0.004 (2)0.004 (2)
N180.041 (2)0.046 (3)0.035 (2)0.001 (2)0.0106 (18)0.0092 (19)
C180.058 (3)0.039 (3)0.035 (3)0.003 (3)0.004 (2)0.003 (2)
N190.060 (3)0.072 (3)0.037 (3)0.015 (3)0.005 (2)0.012 (2)
C190.048 (3)0.036 (3)0.038 (3)0.004 (2)0.004 (2)0.007 (2)
N200.064 (3)0.078 (4)0.034 (2)0.021 (3)0.001 (2)0.010 (2)
C200.039 (3)0.035 (3)0.042 (3)0.001 (2)0.003 (2)0.005 (2)
N210.047 (3)0.037 (2)0.051 (3)0.002 (2)0.009 (2)0.002 (2)
C210.065 (4)0.033 (3)0.049 (3)0.001 (3)0.001 (3)0.002 (2)
N220.060 (3)0.061 (3)0.065 (3)0.022 (3)0.019 (3)0.012 (3)
C220.068 (4)0.035 (3)0.061 (4)0.004 (3)0.006 (3)0.011 (3)
N230.064 (3)0.089 (4)0.073 (4)0.031 (3)0.024 (3)0.026 (3)
C230.061 (4)0.048 (3)0.049 (3)0.000 (3)0.007 (3)0.015 (3)
N240.046 (3)0.037 (2)0.044 (2)0.004 (2)0.008 (2)0.0011 (19)
C240.063 (4)0.046 (3)0.037 (3)0.000 (3)0.007 (3)0.005 (2)
N250.076 (4)0.108 (5)0.067 (4)0.031 (4)0.017 (3)0.034 (4)
C250.042 (3)0.046 (3)0.034 (3)0.002 (2)0.003 (2)0.003 (2)
N260.050 (3)0.035 (2)0.052 (3)0.009 (2)0.012 (2)0.007 (2)
C260.047 (3)0.050 (3)0.032 (3)0.002 (3)0.004 (2)0.005 (2)
C270.040 (3)0.045 (3)0.035 (3)0.003 (2)0.003 (2)0.000 (2)
N270.099 (3)0.052 (2)0.074 (3)0.028 (2)0.029 (2)0.0225 (19)
C280.035 (3)0.049 (3)0.039 (3)0.007 (2)0.003 (2)0.003 (2)
N280.099 (3)0.052 (2)0.074 (3)0.028 (2)0.029 (2)0.0225 (19)
N290.051 (3)0.037 (2)0.053 (3)0.003 (2)0.012 (2)0.011 (2)
C290.042 (3)0.057 (4)0.047 (3)0.005 (3)0.010 (2)0.008 (3)
N300.110 (5)0.085 (4)0.070 (4)0.039 (4)0.032 (4)0.035 (3)
C300.040 (3)0.057 (4)0.054 (3)0.008 (3)0.003 (3)0.002 (3)
N310.037 (2)0.049 (3)0.038 (2)0.002 (2)0.0025 (18)0.012 (2)
C310.048 (3)0.053 (3)0.042 (3)0.004 (3)0.003 (2)0.005 (3)
N320.045 (3)0.080 (4)0.063 (3)0.001 (3)0.008 (2)0.035 (3)
C320.052 (3)0.060 (4)0.036 (3)0.002 (3)0.006 (2)0.000 (3)
N330.047 (3)0.089 (4)0.070 (4)0.009 (3)0.011 (3)0.039 (3)
C330.061 (4)0.057 (4)0.058 (4)0.014 (3)0.008 (3)0.008 (3)
N340.034 (2)0.045 (2)0.035 (2)0.0053 (19)0.0064 (17)0.0013 (19)
C340.068 (4)0.060 (4)0.064 (4)0.014 (3)0.023 (3)0.024 (3)
N350.037 (3)0.097 (4)0.079 (4)0.002 (3)0.015 (3)0.032 (3)
C350.059 (3)0.030 (3)0.048 (3)0.000 (3)0.013 (3)0.002 (2)
N360.044 (2)0.042 (2)0.034 (2)0.005 (2)0.0052 (18)0.0007 (19)
C360.042 (3)0.057 (4)0.050 (3)0.004 (3)0.013 (2)0.008 (3)
N370.061 (3)0.052 (3)0.043 (3)0.005 (2)0.000 (2)0.008 (2)
C370.172 (11)0.116 (10)0.138 (8)0.011 (8)0.036 (8)0.028 (7)
C37'0.172 (11)0.116 (10)0.138 (8)0.011 (8)0.036 (8)0.028 (7)
N380.082 (4)0.051 (3)0.055 (3)0.005 (3)0.004 (3)0.017 (2)
C380.19 (3)0.125 (13)0.087 (7)0.009 (12)0.006 (11)0.011 (7)
C38'0.19 (3)0.125 (13)0.087 (7)0.009 (12)0.006 (11)0.011 (7)
N390.043 (2)0.034 (2)0.037 (2)0.0010 (19)0.0071 (19)0.0002 (18)
C390.115 (8)0.132 (9)0.104 (8)0.021 (7)0.017 (6)0.004 (7)
C39'0.115 (8)0.132 (9)0.104 (8)0.021 (7)0.017 (6)0.004 (7)
N400.078 (4)0.048 (3)0.065 (3)0.015 (3)0.003 (3)0.013 (3)
C400.126 (8)0.143 (11)0.137 (12)0.003 (8)0.025 (7)0.001 (9)
C40'0.126 (8)0.143 (11)0.137 (12)0.003 (8)0.025 (7)0.001 (9)
N410.121 (8)0.087 (10)0.101 (6)0.005 (8)0.015 (7)0.009 (6)
C410.139 (10)0.161 (10)0.136 (10)0.012 (8)0.000 (7)0.012 (8)
N41'0.121 (8)0.087 (10)0.101 (6)0.005 (8)0.015 (7)0.009 (6)
C41'0.139 (10)0.161 (10)0.136 (10)0.012 (8)0.000 (7)0.012 (8)
N420.204 (8)0.123 (7)0.123 (6)0.034 (6)0.039 (5)0.052 (5)
C420.117 (11)0.125 (12)0.137 (12)0.006 (9)0.002 (9)0.000 (9)
C42'0.17 (2)0.117 (18)0.13 (2)0.060 (17)0.036 (16)0.045 (16)
C430.204 (8)0.123 (7)0.123 (6)0.034 (6)0.039 (5)0.052 (5)
C440.133 (8)0.096 (7)0.079 (6)0.009 (6)0.022 (5)0.004 (5)
Geometric parameters (Å, º) top
Fe1—O11.903 (3)C21—C221.373 (8)
Fe1—O21.922 (3)C21—H210.9300
Fe1—N292.098 (4)N22—N231.356 (7)
Fe1—N182.151 (4)C22—C231.401 (9)
Fe1—N212.164 (5)C22—H220.9300
Fe1—N12.186 (4)N23—C331.334 (8)
Cl1—C71.744 (6)C23—C241.359 (8)
O1—C41.300 (6)N24—C331.347 (7)
N1—C21.306 (6)C24—H240.9300
N1—C11.403 (6)N25—C331.339 (8)
C1—N21.317 (6)N25—H25A0.8600
C1—N51.337 (6)N25—H25B0.8600
Fe2—O31.891 (4)N26—N271.292 (7)
Fe2—O21.912 (3)N26—N291.354 (6)
Fe2—N242.114 (4)C26—C271.428 (7)
Fe2—N262.138 (4)C26—H260.9300
Fe2—N132.179 (4)C27—C321.408 (7)
Fe2—N62.207 (4)C27—C281.428 (7)
Cl2—C151.742 (7)N27—N281.340 (8)
O2—Fe31.872 (3)C28—C291.383 (7)
N2—N31.356 (5)N28—C341.326 (8)
N2—Fe32.095 (4)N29—C341.313 (7)
C2—C31.423 (7)C29—C301.366 (8)
C2—H20.9300C29—H290.9300
Fe3—O41.890 (3)N30—C341.361 (9)
Fe3—N72.118 (4)N30—H30A0.8600
Fe3—N172.123 (4)N30—H30B0.8600
Fe3—N122.135 (4)C30—C311.395 (8)
Cl3—C231.731 (6)C30—H300.9300
O3—C121.301 (7)N31—N321.294 (6)
N3—N41.304 (6)N31—N341.373 (6)
N3—Fe42.183 (4)C31—C321.342 (8)
C3—C81.401 (8)N32—N331.341 (7)
C3—C41.417 (8)C32—H320.9300
Fe4—O41.901 (3)N33—C361.343 (7)
Fe4—O51.909 (3)N34—C361.328 (7)
Fe4—N392.107 (4)N35—C361.336 (7)
Fe4—N312.153 (4)N35—H35A0.8600
Fe4—N112.212 (4)N35—H35B0.8600
Cl4—C311.747 (5)C35—N391.337 (6)
O4—Fe51.923 (3)C35—N381.341 (8)
N4—N51.333 (6)C35—N401.352 (7)
C4—C51.409 (7)N36—N371.291 (6)
Fe5—O61.908 (3)N36—N391.367 (6)
Fe5—N342.095 (4)N37—N381.340 (7)
Fe5—N362.135 (4)C37—N411.435 (10)
Fe5—N82.160 (4)C37—C381.542 (10)
Fe5—N162.212 (4)C37—H37A0.9700
O5—C201.328 (6)C37—H37B0.9700
C5—C61.378 (8)C37'—N41'1.428 (10)
C5—H50.9300C37'—C38'1.542 (10)
O6—C281.311 (6)C37'—H37C0.9700
N6—C101.300 (7)C37'—H37D0.9700
N6—C91.403 (7)C38—H38A0.9600
C6—C71.377 (9)C38—H38B0.9600
C6—H60.9300C38—H38C0.9600
N7—C91.321 (6)C38'—H38D0.9600
N7—N81.350 (6)C38'—H38E0.9600
C7—C81.365 (8)C38'—H38F0.9600
O7—H7A0.8086C39—N411.435 (10)
O7—H7B0.8275C39—C401.544 (10)
N8—N91.323 (6)C39—H39A0.9700
C8—H80.9300C39—H39B0.9700
N9—N101.338 (7)C39'—N41'1.428 (10)
C9—N101.332 (7)C39'—C40'1.541 (10)
C10—C111.442 (8)C39'—H39C0.9700
C10—H100.9300C39'—H39D0.9700
N11—C181.306 (6)N40—H40A0.8600
N11—C171.404 (6)N40—H40B0.8600
C11—C161.396 (8)C40—H40C0.9600
C11—C121.398 (9)C40—H40D0.9600
N12—C171.315 (6)C40—H40E0.9600
N12—N131.352 (5)C40'—H40F0.9600
C12—C131.411 (8)C40'—H40G0.9600
N13—N141.303 (6)C40'—H40H0.9600
C13—C141.373 (9)N41—C411.434 (10)
C13—H130.9300N41—H410.9664
N14—N151.342 (6)C41—C421.552 (10)
C14—C151.381 (10)C41—H41A0.9700
C14—H140.9300C41—H41B0.9700
N15—C171.334 (6)N41'—C41'1.437 (10)
C15—C161.375 (9)N41'—H41'0.9577
N16—C261.303 (6)C41'—C42'1.41 (3)
N16—C251.392 (7)C41'—H41C0.9700
C16—H160.9300C41'—H41D0.9700
N17—C251.317 (6)N42—C431.112 (14)
N17—N181.350 (6)C42—H42A0.9600
N18—N191.313 (6)C42—H42B0.9600
C18—C191.413 (7)C42—H42C0.9600
C18—H180.9300C42'—H42D0.9600
N19—N201.326 (7)C42'—H42E0.9600
C19—C241.421 (7)C42'—H42F0.9600
C19—C201.422 (7)C43—C441.377 (14)
N20—C251.336 (7)C44—H44A0.9600
C20—C211.388 (7)C44—H44B0.9600
N21—N221.298 (6)C44—H44C0.9600
N21—N241.356 (6)
O1—Fe1—O2174.36 (15)O5—C20—C21119.9 (5)
O1—Fe1—N2990.87 (17)O5—C20—C19121.4 (4)
O2—Fe1—N2983.59 (15)C21—C20—C19118.7 (5)
O1—Fe1—N1896.17 (16)N22—N21—N24110.7 (4)
O2—Fe1—N1885.21 (14)N22—N21—Fe1131.2 (4)
N29—Fe1—N1892.63 (18)N24—N21—Fe1117.8 (3)
O1—Fe1—N2195.49 (17)C22—C21—C20121.6 (6)
O2—Fe1—N2183.13 (15)C22—C21—H21119.2
N29—Fe1—N2186.65 (18)C20—C21—H21119.2
N18—Fe1—N21168.32 (16)N21—N22—N23108.9 (5)
O1—Fe1—N186.57 (15)C21—C22—C23119.5 (5)
O2—Fe1—N198.89 (14)C21—C22—H22120.2
N29—Fe1—N1175.86 (17)C23—C22—H22120.2
N18—Fe1—N190.89 (16)C33—N23—N22105.2 (5)
N21—Fe1—N190.34 (16)C24—C23—C22121.0 (5)
C4—O1—Fe1128.2 (3)C24—C23—Cl3120.9 (5)
C2—N1—C1116.0 (4)C22—C23—Cl3118.1 (4)
C2—N1—Fe1119.7 (3)C33—N24—N21103.7 (4)
C1—N1—Fe1123.9 (3)C33—N24—Fe2138.3 (4)
N2—C1—N5111.0 (4)N21—N24—Fe2116.2 (3)
N2—C1—N1121.7 (4)C23—C24—C19120.0 (5)
N5—C1—N1127.3 (4)C23—C24—H24120.0
O3—Fe2—O2170.98 (16)C19—C24—H24120.0
O3—Fe2—N2486.78 (17)C33—N25—H25A120.0
O2—Fe2—N2484.28 (15)C33—N25—H25B120.0
O3—Fe2—N2696.03 (18)H25A—N25—H25B120.0
O2—Fe2—N2682.62 (15)N17—C25—N20110.6 (5)
N24—Fe2—N2689.15 (17)N17—C25—N16122.2 (4)
O3—Fe2—N1398.76 (17)N20—C25—N16127.0 (5)
O2—Fe2—N1384.00 (14)N27—N26—N29110.5 (4)
N24—Fe2—N1399.67 (16)N27—N26—Fe2131.8 (4)
N26—Fe2—N13163.14 (17)N29—N26—Fe2117.5 (3)
O3—Fe2—N686.27 (16)N16—C26—C27126.3 (5)
O2—Fe2—N6102.56 (15)N16—C26—H26116.8
N24—Fe2—N6172.14 (16)C27—C26—H26116.8
N26—Fe2—N687.92 (17)C32—C27—C28119.2 (5)
N13—Fe2—N685.03 (16)C32—C27—C26116.9 (5)
Fe3—O2—Fe2120.95 (17)C28—C27—C26123.6 (5)
Fe3—O2—Fe1119.71 (17)N26—N27—N28108.0 (5)
Fe2—O2—Fe1119.17 (16)O6—C28—C29120.9 (5)
C1—N2—N3105.2 (4)O6—C28—C27121.6 (5)
C1—N2—Fe3139.0 (3)C29—C28—C27117.4 (5)
N3—N2—Fe3115.7 (3)C34—N28—N27106.0 (5)
N1—C2—C3126.5 (5)C34—N29—N26104.2 (5)
N1—C2—H2116.7C34—N29—Fe1138.2 (4)
C3—C2—H2116.7N26—N29—Fe1117.3 (3)
O2—Fe3—O4178.83 (14)C30—C29—C28122.0 (5)
O2—Fe3—N293.40 (15)C30—C29—H29119.0
O4—Fe3—N286.29 (14)C28—C29—H29119.0
O2—Fe3—N794.46 (15)C34—N30—H30A120.0
O4—Fe3—N785.85 (14)C34—N30—H30B120.0
N2—Fe3—N7172.13 (15)H30A—N30—H30B120.0
O2—Fe3—N1787.47 (15)C29—C30—C31120.0 (5)
O4—Fe3—N1793.65 (15)C29—C30—H30120.0
N2—Fe3—N1789.50 (15)C31—C30—H30120.0
N7—Fe3—N1791.31 (15)N32—N31—N34109.2 (4)
O2—Fe3—N1285.41 (14)N32—N31—Fe4132.7 (4)
O4—Fe3—N1293.47 (14)N34—N31—Fe4117.6 (3)
N2—Fe3—N1290.96 (15)C32—C31—C30120.3 (5)
N7—Fe3—N1289.21 (15)C32—C31—Cl4120.4 (5)
N17—Fe3—N12172.88 (15)C30—C31—Cl4119.3 (4)
C12—O3—Fe2132.1 (4)N31—N32—N33109.8 (4)
N4—N3—N2108.9 (4)C31—C32—C27120.9 (5)
N4—N3—Fe4132.9 (3)C31—C32—H32119.6
N2—N3—Fe4118.0 (3)C27—C32—H32119.6
C8—C3—C4118.0 (5)N32—N33—C36105.3 (4)
C8—C3—C2118.0 (5)N23—C33—N25124.2 (6)
C4—C3—C2124.1 (5)N23—C33—N24111.5 (6)
O4—Fe4—O5175.77 (14)N25—C33—N24124.3 (6)
O4—Fe4—N3985.27 (15)C36—N34—N31104.6 (4)
O5—Fe4—N3991.20 (15)C36—N34—Fe5138.6 (4)
O4—Fe4—N3183.73 (15)N31—N34—Fe5115.9 (3)
O5—Fe4—N3198.42 (16)N29—C34—N28111.3 (6)
N39—Fe4—N3186.61 (17)N29—C34—N30123.2 (6)
O4—Fe4—N383.57 (14)N28—C34—N30125.4 (6)
O5—Fe4—N394.56 (15)C36—N35—H35A120.0
N39—Fe4—N396.94 (15)C36—N35—H35B120.0
N31—Fe4—N3166.48 (16)H35A—N35—H35B120.0
O4—Fe4—N1198.95 (14)N39—C35—N38111.3 (5)
O5—Fe4—N1184.89 (14)N39—C35—N40123.6 (5)
N39—Fe4—N11170.57 (15)N38—C35—N40125.1 (5)
N31—Fe4—N1185.48 (16)N37—N36—N39109.5 (4)
N3—Fe4—N1191.93 (15)N37—N36—Fe5131.3 (4)
Fe3—O4—Fe4120.87 (16)N39—N36—Fe5118.6 (3)
Fe3—O4—Fe5120.55 (16)N34—C36—N35125.1 (5)
Fe4—O4—Fe5118.58 (16)N34—C36—N33111.1 (5)
N3—N4—N5109.4 (4)N35—C36—N33123.9 (5)
O1—C4—C5118.9 (5)N36—N37—N38110.2 (5)
O1—C4—C3122.1 (5)N41—C37—C38114 (3)
C5—C4—C3119.0 (5)N41—C37—H37A108.8
O6—Fe5—O4175.84 (14)C38—C37—H37A108.8
O6—Fe5—N3490.87 (16)N41—C37—H37B108.8
O4—Fe5—N3485.43 (14)C38—C37—H37B108.8
O6—Fe5—N3698.13 (16)H37A—C37—H37B107.7
O4—Fe5—N3683.52 (15)N41'—C37'—C38'114.5 (11)
N34—Fe5—N3686.03 (16)N41'—C37'—H37C108.6
O6—Fe5—N895.56 (16)C38'—C37'—H37C108.6
O4—Fe5—N882.88 (14)N41'—C37'—H37D108.6
N34—Fe5—N894.82 (16)C38'—C37'—H37D108.6
N36—Fe5—N8166.27 (16)H37C—C37'—H37D107.6
O6—Fe5—N1684.85 (15)N37—N38—C35104.8 (4)
O4—Fe5—N1699.05 (14)C37—C38—H38A109.5
N34—Fe5—N16171.91 (16)C37—C38—H38B109.5
N36—Fe5—N1687.78 (16)H38A—C38—H38B109.5
N8—Fe5—N1692.43 (16)C37—C38—H38C109.5
C20—O5—Fe4128.2 (3)H38A—C38—H38C109.5
N4—N5—C1105.4 (4)H38B—C38—H38C109.5
C6—C5—C4120.7 (5)C37'—C38'—H38D109.5
C6—C5—H5119.6C37'—C38'—H38E109.5
C4—C5—H5119.6H38D—C38'—H38E109.5
C28—O6—Fe5131.3 (3)C37'—C38'—H38F109.5
C10—N6—C9115.1 (4)H38D—C38'—H38F109.5
C10—N6—Fe2122.3 (4)H38E—C38'—H38F109.5
C9—N6—Fe2122.7 (3)C35—N39—N36104.0 (4)
C5—C6—C7119.8 (6)C35—N39—Fe4139.4 (4)
C5—C6—H6120.1N36—N39—Fe4115.2 (3)
C7—C6—H6120.1N41—C39—C40112 (2)
C9—N7—N8105.3 (4)N41—C39—H39A109.3
C9—N7—Fe3139.2 (4)C40—C39—H39A109.3
N8—N7—Fe3115.2 (3)N41—C39—H39B109.3
C8—C7—C6120.7 (6)C40—C39—H39B109.3
C8—C7—Cl1120.2 (5)H39A—C39—H39B107.9
C6—C7—Cl1119.1 (5)N41'—C39'—C40'117 (2)
H7A—O7—H7B111.6N41'—C39'—H39C108.0
N9—N8—N7109.1 (4)C40'—C39'—H39C108.0
N9—N8—Fe5131.3 (3)N41'—C39'—H39D108.0
N7—N8—Fe5119.3 (3)C40'—C39'—H39D108.0
C7—C8—C3121.6 (6)H39C—C39'—H39D107.3
C7—C8—H8119.2C35—N40—H40A120.0
C3—C8—H8119.2C35—N40—H40B120.0
N8—N9—N10108.5 (4)H40A—N40—H40B120.0
N7—C9—N10111.1 (5)C39—C40—H40C109.5
N7—C9—N6122.3 (4)C39—C40—H40D109.5
N10—C9—N6126.6 (5)H40C—C40—H40D109.5
C9—N10—N9106.0 (4)C39—C40—H40E109.5
N6—C10—C11126.8 (5)H40C—C40—H40E109.5
N6—C10—H10116.6H40D—C40—H40E109.5
C11—C10—H10116.6C39'—C40'—H40F109.5
C18—N11—C17115.7 (4)C39'—C40'—H40G109.5
C18—N11—Fe4120.1 (3)H40F—C40'—H40G109.5
C17—N11—Fe4123.5 (3)C39'—C40'—H40H109.5
C16—C11—C12120.7 (6)H40F—C40'—H40H109.5
C16—C11—C10116.5 (6)H40G—C40'—H40H109.5
C12—C11—C10122.8 (5)C41—N41—C39109.1 (10)
C17—N12—N13105.3 (4)C41—N41—C37108.0 (10)
C17—N12—Fe3138.0 (3)C39—N41—C37107.7 (10)
N13—N12—Fe3115.3 (3)C41—N41—H41112.1
O3—C12—C11123.5 (5)C39—N41—H41111.2
O3—C12—C13118.2 (6)C37—N41—H41108.7
C11—C12—C13118.2 (6)N41—C41—C42110 (2)
N14—N13—N12109.0 (4)N41—C41—H41A109.6
N14—N13—Fe2133.3 (3)C42—C41—H41A109.6
N12—N13—Fe2117.7 (3)N41—C41—H41B109.6
C14—C13—C12120.8 (7)C42—C41—H41B109.6
C14—C13—H13119.6H41A—C41—H41B108.1
C12—C13—H13119.6C39'—N41'—C37'109.5 (10)
N13—N14—N15109.2 (4)C39'—N41'—C41'108.8 (10)
C13—C14—C15119.5 (6)C37'—N41'—C41'108.8 (10)
C13—C14—H14120.3C39'—N41'—H41'110.7
C15—C14—H14120.3C37'—N41'—H41'109.0
C17—N15—N14105.1 (4)C41'—N41'—H41'110.1
C16—C15—C14121.8 (6)C42'—C41'—N41'131 (2)
C16—C15—Cl2120.7 (6)C42'—C41'—H41C104.6
C14—C15—Cl2117.5 (5)N41'—C41'—H41C104.6
C26—N16—C25115.0 (4)C42'—C41'—H41D104.6
C26—N16—Fe5120.4 (4)N41'—C41'—H41D104.6
C25—N16—Fe5124.3 (3)H41C—C41'—H41D105.7
C15—C16—C11118.8 (7)C41—C42—H42A109.5
C15—C16—H16120.6C41—C42—H42B109.5
C11—C16—H16120.6H42A—C42—H42B109.5
C25—N17—N18105.6 (4)C41—C42—H42C109.5
C25—N17—Fe3138.7 (3)H42A—C42—H42C109.5
N18—N17—Fe3115.6 (3)H42B—C42—H42C109.5
N12—C17—N15111.3 (4)C41'—C42'—H42D109.5
N12—C17—N11121.7 (4)C41'—C42'—H42E109.5
N15—C17—N11127.0 (4)H42D—C42'—H42E109.5
N19—N18—N17108.7 (4)C41'—C42'—H42F109.5
N19—N18—Fe1133.2 (3)H42D—C42'—H42F109.5
N17—N18—Fe1118.1 (3)H42E—C42'—H42F109.5
N11—C18—C19126.3 (5)N42—C43—C44176.0 (17)
N11—C18—H18116.8C43—C44—H44A109.5
C19—C18—H18116.8C43—C44—H44B109.5
N18—N19—N20109.2 (4)H44A—C44—H44B109.5
C18—C19—C24116.7 (5)C43—C44—H44C109.5
C18—C19—C20124.3 (5)H44A—C44—H44C109.5
C24—C19—C20119.1 (5)H44B—C44—H44C109.5
N19—N20—C25105.9 (4)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N25—H25B···Cl1i0.862.953.496 (6)123
N25—H25B···O30.862.402.990 (7)126
N30—H30A···O10.862.393.030 (7)132
N35—H35A···O60.862.413.056 (6)132
N35—H35A···N5ii0.862.423.089 (7)135
N40—H40A···O50.862.483.103 (6)130
N40—H40B···N27iii0.862.523.096 (8)125
N41—H41···N23i0.972.273.23 (2)171
C21—H21···N28iii0.932.473.240 (8)140
N30—H30B···N42iv0.862.863.218 (12)107
Symmetry codes: (i) x1/2, y+1/2, z+1/2; (ii) x1, y, z; (iii) x+1/2, y+1/2, z+1/2; (iv) x+1/2, y+1/2, z1/2.
 

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