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Metalloporphyrin complexes containing an additional imidazole ligand can provide information about the effect of deprotonation or hydrogen bonding on the axial histidine unit in heme proteins. The title high-spin five-coordinate imidazolate-ligated iron(II) porphyrinate, [K(C18H36N2O6)][Fe(C4H5N2)(C44H28N4)]·C4H6N2·2C4H8O, has been synthesized and investigated. The solvated salt crystallizes with one 2-methyl­imidazole mol­ecule, two tetra­hydro­furan solvent mol­ecules and a potassium cation chelated inside a cryptand-222 (4,7,13,16,21,24-hexa­oxa-1,10-di­aza­bicyclo­[8.8.8]hexa­cosa­ne) mol­ecule. The imidazolate ligand is ordered. The average Fe—Np (Np is a porphyrin N atom) bond length is 2.113 (11) Å and the axial Fe—NIm (NIm is an imidazolate N atom) is 2.0739 (13) Å. The out-of-plane displacement of the FeII atom from the 24-atom mean plane is 0.6098 (5) Å, indicating an apparent doming of the porphyrin core.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229617009202/eg3222sup1.cif
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229617009202/eg3222Isup2.hkl
Contains datablock I

CCDC reference: 1557152

Computing details top

Data collection: APEX2 (Bruker, 2013); cell refinement: APEX2 and SAINT (Bruker, 2013); data reduction: SAINT and XPREP (Bruker, 2013); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015b); molecular graphics: XP (Sheldrick, 2008); software used to prepare material for publication: enCIFer (Allen et al., 2004).

(4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane)potassium (2-methylimidazolato)(meso-tetraphenylporphinato)ferrate(II)–2-methylimidazole–tetrahydrofuran (1/1/2) top
Crystal data top
[K(C18H36N2O6)][Fe(C4H5N2)(C44H28N4)]·C4H6N2·2C4H8OF(000) = 2952
Mr = 1391.55Dx = 1.294 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 13.0866 (16) ÅCell parameters from 9389 reflections
b = 21.934 (3) Åθ = 2.4–27.0°
c = 24.898 (3) ŵ = 0.33 mm1
β = 91.214 (4)°T = 100 K
V = 7145.1 (16) Å3Block, black
Z = 40.90 × 0.44 × 0.17 mm
Data collection top
Bruker D8 QUEST System with area detector
diffractometer
13209 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.049
φ and ω scansθmax = 27.2°, θmin = 2.2°
Absorption correction: multi-scan
(SADABS; Krause et al., 2015)
h = 1616
Tmin = 0.839, Tmax = 0.945k = 2828
151771 measured reflectionsl = 3131
15806 independent 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)] = 0.036Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.087H-atom parameters constrained
S = 1.04 w = 1/[σ2(Fo2) + (0.032P)2 + 4.8842P]
where P = (Fo2 + 2Fc2)/3
15806 reflections(Δ/σ)max = 0.002
1033 parametersΔρmax = 0.34 e Å3
486 restraintsΔρmin = 0.38 e Å3
Special details top

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. 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 > 2sigma(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)
Fe10.19828 (2)0.71079 (2)0.33136 (2)0.01169 (5)
N10.16233 (9)0.68903 (5)0.25093 (5)0.0139 (2)
N20.04382 (9)0.73659 (5)0.33865 (5)0.0138 (2)
N30.22927 (9)0.77518 (5)0.39251 (5)0.0132 (2)
N40.34653 (9)0.73152 (5)0.30302 (5)0.0136 (2)
C1010.22939 (11)0.67350 (7)0.21139 (5)0.0148 (3)
C1020.06632 (10)0.67692 (7)0.23055 (5)0.0145 (3)
C1030.03588 (10)0.72015 (6)0.30504 (5)0.0141 (3)
C1040.00055 (10)0.76281 (7)0.38284 (6)0.0148 (3)
C1050.16171 (11)0.79225 (6)0.43134 (5)0.0134 (3)
C1060.32476 (10)0.79061 (6)0.41178 (6)0.0139 (3)
C1070.42524 (10)0.75611 (6)0.33321 (6)0.0144 (3)
C1080.38962 (10)0.70922 (6)0.25727 (5)0.0138 (3)
C2010.17298 (11)0.65122 (7)0.16485 (6)0.0193 (3)
H20A0.20110.63800.13200.023*
C2020.07297 (11)0.65277 (7)0.17685 (6)0.0187 (3)
H20B0.01750.64030.15420.022*
C2030.13174 (11)0.73762 (7)0.32825 (6)0.0174 (3)
H20C0.19800.73180.31270.021*
C2040.10947 (11)0.76375 (7)0.37628 (6)0.0185 (3)
H20D0.15700.77970.40100.022*
C2050.21713 (11)0.81759 (6)0.47685 (6)0.0153 (3)
H20E0.18860.83200.50920.018*
C2060.31725 (11)0.81699 (7)0.46470 (6)0.0160 (3)
H20F0.37230.83120.48680.019*
C2070.52043 (11)0.74880 (7)0.30564 (6)0.0168 (3)
H20G0.58590.76220.31790.020*
C2080.49890 (11)0.71945 (7)0.25919 (6)0.0164 (3)
H20H0.54640.70770.23280.020*
C3010.33594 (10)0.68091 (6)0.21451 (5)0.0141 (3)
C3020.02583 (10)0.68992 (6)0.25568 (6)0.0142 (3)
C3030.05475 (11)0.78661 (6)0.42747 (5)0.0142 (3)
C3040.41617 (10)0.78289 (6)0.38396 (6)0.0146 (3)
C10.39443 (10)0.65995 (7)0.16714 (5)0.0148 (3)
C20.45046 (10)0.70137 (7)0.13713 (6)0.0166 (3)
H2A0.45520.74260.14860.020*
C30.49953 (11)0.68343 (8)0.09083 (6)0.0203 (3)
H3A0.53730.71230.07080.024*
C40.49325 (11)0.62335 (8)0.07394 (6)0.0225 (3)
H4A0.52580.61100.04200.027*
C50.43939 (11)0.58123 (8)0.10378 (6)0.0216 (3)
H5A0.43600.53990.09250.026*
C60.39033 (11)0.59923 (7)0.15017 (6)0.0186 (3)
H6A0.35380.57010.17040.022*
C70.12174 (10)0.66893 (7)0.22761 (5)0.0152 (3)
C80.18489 (11)0.70883 (7)0.19900 (6)0.0176 (3)
H8A0.16730.75080.19690.021*
C90.27357 (11)0.68788 (8)0.17337 (6)0.0207 (3)
H9A0.31570.71540.15350.025*
C100.30063 (11)0.62698 (8)0.17681 (6)0.0214 (3)
H10A0.36210.61290.16000.026*
C110.23802 (12)0.58678 (8)0.20473 (6)0.0228 (3)
H11A0.25610.54490.20690.027*
C120.14858 (11)0.60753 (7)0.22961 (6)0.0198 (3)
H12A0.10520.57950.24820.024*
C130.00549 (10)0.80871 (7)0.47396 (5)0.0149 (3)
C140.00314 (11)0.87004 (7)0.48881 (6)0.0184 (3)
H14A0.03510.89830.46840.022*
C150.05635 (11)0.89018 (8)0.53323 (6)0.0220 (3)
H15A0.05440.93200.54300.026*
C160.11217 (11)0.84925 (8)0.56326 (6)0.0227 (3)
H16A0.14800.86300.59380.027*
C170.11572 (11)0.78837 (8)0.54876 (6)0.0219 (3)
H17A0.15410.76030.56930.026*
C180.06303 (11)0.76820 (7)0.50412 (6)0.0181 (3)
H18A0.06630.72640.49410.022*
C190.51249 (11)0.80649 (7)0.41031 (6)0.0177 (3)
C200.55498 (14)0.86072 (8)0.39428 (9)0.0403 (5)
H20I0.52260.88360.36640.048*
C210.64456 (15)0.88262 (9)0.41827 (10)0.0470 (6)
H21A0.67240.92040.40690.056*
C220.69283 (12)0.85009 (9)0.45818 (7)0.0315 (4)
H22A0.75490.86460.47400.038*
C230.65093 (12)0.79654 (10)0.47505 (7)0.0340 (4)
H23A0.68330.77420.50340.041*
C240.56132 (12)0.77434 (9)0.45114 (6)0.0267 (4)
H24A0.53350.73680.46300.032*
N50.20709 (9)0.63079 (6)0.37563 (5)0.0170 (2)
N60.20867 (10)0.53291 (6)0.40308 (6)0.0229 (3)
C250.22094 (12)0.62929 (7)0.43064 (6)0.0211 (3)
H25A0.22860.66380.45340.025*
C260.22173 (11)0.57007 (7)0.44694 (6)0.0209 (3)
H26A0.23000.55660.48300.025*
C270.20032 (12)0.57162 (7)0.36162 (6)0.0221 (3)
C280.1855 (2)0.55046 (8)0.30498 (8)0.0463 (6)
H28A0.17820.50600.30440.070*
H28B0.24480.56230.28400.070*
H28C0.12370.56920.28940.070*
K10.27377 (2)0.95119 (2)0.13967 (2)0.01830 (7)
N70.44205 (10)1.04638 (6)0.15041 (5)0.0219 (3)
N80.10385 (10)0.85614 (6)0.12910 (5)0.0235 (3)
O10.22874 (9)0.87307 (5)0.22608 (4)0.0275 (3)
O20.37296 (9)0.96858 (5)0.23942 (4)0.0263 (2)
O30.07392 (8)0.98762 (5)0.10861 (5)0.0268 (3)
O40.23433 (8)1.07361 (5)0.10895 (5)0.0245 (2)
O50.29521 (8)0.85447 (5)0.06817 (4)0.0223 (2)
O60.46006 (8)0.93583 (5)0.08497 (4)0.0215 (2)
C290.09927 (13)0.81901 (8)0.17787 (7)0.0279 (4)
H29A0.14790.78460.17500.033*
H29B0.02970.80170.18070.033*
C300.12435 (14)0.85446 (8)0.22809 (7)0.0303 (4)
H30A0.07940.89060.23040.036*
H30B0.11360.82870.26010.036*
C310.26574 (16)0.89274 (8)0.27690 (7)0.0344 (4)
H31A0.26350.85860.30290.041*
H31B0.22220.92610.29030.041*
C320.37302 (15)0.91464 (8)0.27185 (7)0.0344 (4)
H32A0.40270.92370.30790.041*
H32B0.41510.88270.25500.041*
C330.46920 (13)0.99831 (8)0.24035 (7)0.0300 (4)
H33A0.52140.97110.22500.036*
H33B0.49001.00770.27790.036*
C340.46291 (13)1.05654 (8)0.20824 (7)0.0273 (4)
H34A0.40821.08250.22280.033*
H34B0.52821.07890.21260.033*
C350.00595 (12)0.88762 (8)0.11991 (8)0.0304 (4)
H35A0.02000.90160.15490.036*
H35B0.04420.85820.10460.036*
C360.01289 (13)0.94154 (8)0.08273 (8)0.0298 (4)
H36A0.04440.92910.04860.036*
H36B0.05630.95760.07440.036*
C370.06746 (13)1.04352 (8)0.07944 (7)0.0306 (4)
H37A0.00471.05680.07630.037*
H37B0.09381.03770.04280.037*
C380.12929 (12)1.09069 (8)0.10854 (7)0.0287 (4)
H38A0.12061.13070.09050.034*
H38B0.10551.09460.14590.034*
C390.29809 (13)1.11901 (7)0.13338 (7)0.0269 (4)
H39A0.28521.12110.17240.032*
H39B0.28241.15940.11750.032*
C400.40801 (12)1.10325 (7)0.12452 (7)0.0253 (3)
H40A0.41891.09990.08540.030*
H40B0.45131.13710.13820.030*
C410.12720 (13)0.81697 (8)0.08300 (7)0.0278 (4)
H41A0.10660.83820.04940.033*
H41B0.08650.77900.08520.033*
C420.23852 (13)0.80079 (7)0.08070 (7)0.0270 (4)
H42A0.26230.78420.11570.032*
H42B0.24900.76930.05290.032*
C430.39721 (12)0.84045 (7)0.05446 (7)0.0253 (3)
H43A0.39730.81130.02410.030*
H43B0.43330.82130.08550.030*
C440.45040 (12)0.89780 (7)0.03905 (6)0.0230 (3)
H44A0.51890.88820.02520.028*
H44B0.41060.91900.01040.028*
C450.51221 (12)0.99094 (7)0.07310 (6)0.0229 (3)
H45A0.46911.01660.04900.027*
H45B0.57660.98170.05460.027*
C460.53528 (12)1.02458 (8)0.12456 (7)0.0258 (3)
H46A0.57300.99720.14960.031*
H46B0.57991.05980.11690.031*
N9A0.3285 (2)0.32139 (14)0.39617 (15)0.0347 (7)0.625 (4)
N10A0.26303 (16)0.41324 (10)0.38173 (11)0.0257 (7)0.625 (4)
H10B0.23270.44830.38800.031*0.625 (4)
C47A0.3395 (4)0.33728 (19)0.3426 (2)0.0348 (10)0.625 (4)
H47A0.37060.31250.31620.042*0.625 (4)
C48A0.2994 (3)0.39347 (19)0.33346 (14)0.0307 (8)0.625 (4)
H48A0.29690.41490.30030.037*0.625 (4)
C49A0.2826 (4)0.3690 (3)0.4174 (2)0.0262 (11)0.625 (4)
C50A0.2529 (6)0.3744 (2)0.4754 (3)0.0302 (13)0.625 (4)
H50A0.29400.34600.49730.045*0.625 (4)
H50B0.18030.36440.47880.045*0.625 (4)
H50C0.26510.41610.48790.045*0.625 (4)
N9B0.3201 (3)0.31654 (18)0.4324 (2)0.0275 (11)0.375 (4)
N10B0.2661 (3)0.4124 (2)0.42472 (16)0.0218 (11)0.375 (4)
H10C0.25070.44770.40990.026*0.375 (4)
C47B0.2862 (4)0.3375 (3)0.48110 (19)0.0254 (11)0.375 (4)
H47B0.28520.31400.51310.031*0.375 (4)
C48B0.2543 (9)0.3966 (4)0.4770 (5)0.0256 (18)0.375 (4)
H48B0.22910.42160.50490.031*0.375 (4)
C49B0.3064 (6)0.3629 (5)0.3995 (3)0.0225 (17)0.375 (4)
C50B0.3328 (6)0.3646 (4)0.3415 (3)0.0334 (17)0.375 (4)
H50D0.33020.32320.32670.050*0.375 (4)
H50E0.40180.38120.33770.050*0.375 (4)
H50F0.28370.39050.32190.050*0.375 (4)
O7A0.1587 (9)0.9742 (10)0.4504 (5)0.032 (2)0.501 (10)
C51A0.2128 (8)0.9628 (9)0.4027 (5)0.0317 (18)0.501 (10)
H51A0.18790.99020.37370.038*0.501 (10)
H51B0.20200.92010.39100.038*0.501 (10)
C52A0.3254 (4)0.9741 (3)0.4143 (2)0.0351 (12)0.501 (10)
H52A0.35690.99720.38470.042*0.501 (10)
H52B0.36280.93530.41970.042*0.501 (10)
C53A0.3248 (4)1.0115 (3)0.4658 (2)0.0401 (14)0.501 (10)
H53A0.38751.00470.48790.048*0.501 (10)
H53B0.31741.05560.45820.048*0.501 (10)
C54A0.2310 (8)0.9861 (8)0.4928 (4)0.037 (2)0.501 (10)
H54A0.24810.94810.51250.044*0.501 (10)
H54B0.20331.01610.51840.044*0.501 (10)
O7B0.1692 (8)0.9706 (10)0.4603 (5)0.0274 (17)0.499 (10)
C51B0.2203 (9)0.9680 (9)0.4103 (5)0.034 (2)0.499 (10)
H51C0.17810.98670.38130.041*0.499 (10)
H51D0.23540.92520.40040.041*0.499 (10)
C52B0.3186 (4)1.0038 (4)0.4197 (2)0.0331 (14)0.499 (10)
H52C0.37220.99160.39430.040*0.499 (10)
H52D0.30701.04830.41710.040*0.499 (10)
C53B0.3452 (4)0.9843 (3)0.47670 (18)0.0325 (12)0.499 (10)
H53C0.38150.94470.47720.039*0.499 (10)
H53D0.38831.01520.49520.039*0.499 (10)
C54B0.2425 (8)0.9790 (7)0.5026 (4)0.0312 (19)0.499 (10)
H54C0.24180.94390.52750.037*0.499 (10)
H54D0.22721.01650.52300.037*0.499 (10)
O8A0.2208 (3)0.47210 (16)0.1581 (2)0.0851 (15)0.600 (5)
C55A0.1202 (4)0.4734 (3)0.1340 (2)0.0791 (16)0.600 (5)
H55A0.11700.44820.10110.095*0.600 (5)
H55B0.09960.51560.12490.095*0.600 (5)
C56A0.0523 (5)0.4472 (4)0.1767 (3)0.085 (2)0.600 (5)
H56A0.01980.48060.19700.103*0.600 (5)
H56B0.00220.42190.15990.103*0.600 (5)
C57A0.1166 (4)0.4097 (3)0.2131 (2)0.0582 (15)0.600 (5)
H57A0.09840.36600.20980.070*0.600 (5)
H57B0.10900.42260.25090.070*0.600 (5)
C58A0.2249 (6)0.4211 (4)0.1944 (3)0.078 (2)0.600 (5)
H58A0.27070.43040.22550.094*0.600 (5)
H58B0.25140.38450.17600.094*0.600 (5)
O8B0.2189 (5)0.4487 (2)0.1976 (3)0.0468 (14)0.400 (5)
C55B0.1646 (4)0.4950 (3)0.1704 (2)0.0396 (14)0.400 (5)
H55C0.19430.50190.13460.047*0.400 (5)
H55D0.16960.53350.19100.047*0.400 (5)
C56B0.0547 (5)0.4766 (3)0.1639 (4)0.052 (2)0.400 (5)
H56C0.02260.49470.13130.063*0.400 (5)
H56D0.01470.48780.19570.063*0.400 (5)
C57B0.0663 (5)0.4086 (3)0.1588 (3)0.0495 (16)0.400 (5)
H57C0.08730.39660.12230.059*0.400 (5)
H57D0.00270.38690.16800.059*0.400 (5)
C58B0.1509 (7)0.3980 (4)0.2004 (4)0.056 (2)0.400 (5)
H58C0.12200.39490.23670.067*0.400 (5)
H58D0.18760.35960.19260.067*0.400 (5)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Fe10.01060 (10)0.01342 (10)0.01104 (9)0.00167 (7)0.00018 (7)0.00110 (8)
N10.0108 (5)0.0177 (6)0.0131 (6)0.0011 (5)0.0002 (4)0.0012 (5)
N20.0121 (6)0.0164 (6)0.0130 (6)0.0019 (5)0.0003 (4)0.0024 (5)
N30.0117 (5)0.0149 (6)0.0130 (6)0.0024 (4)0.0002 (4)0.0007 (5)
N40.0112 (5)0.0159 (6)0.0136 (6)0.0014 (5)0.0000 (4)0.0012 (5)
C1010.0141 (7)0.0181 (7)0.0121 (6)0.0008 (5)0.0001 (5)0.0004 (5)
C1020.0129 (7)0.0177 (7)0.0129 (7)0.0011 (5)0.0010 (5)0.0006 (5)
C1030.0124 (6)0.0161 (7)0.0140 (7)0.0028 (5)0.0008 (5)0.0003 (5)
C1040.0136 (7)0.0167 (7)0.0143 (7)0.0026 (5)0.0015 (5)0.0015 (5)
C1050.0161 (7)0.0119 (6)0.0124 (6)0.0019 (5)0.0013 (5)0.0000 (5)
C1060.0137 (7)0.0129 (7)0.0150 (7)0.0013 (5)0.0026 (5)0.0004 (5)
C1070.0121 (6)0.0146 (7)0.0164 (7)0.0017 (5)0.0014 (5)0.0011 (5)
C1080.0117 (6)0.0158 (7)0.0140 (6)0.0002 (5)0.0012 (5)0.0023 (5)
C2010.0163 (7)0.0287 (8)0.0129 (7)0.0018 (6)0.0002 (5)0.0049 (6)
C2020.0140 (7)0.0268 (8)0.0151 (7)0.0002 (6)0.0031 (5)0.0050 (6)
C2030.0113 (7)0.0226 (8)0.0183 (7)0.0027 (6)0.0001 (5)0.0038 (6)
C2040.0131 (7)0.0244 (8)0.0182 (7)0.0021 (6)0.0032 (5)0.0046 (6)
C2050.0177 (7)0.0153 (7)0.0129 (6)0.0005 (6)0.0011 (5)0.0020 (5)
C2060.0171 (7)0.0160 (7)0.0147 (7)0.0009 (6)0.0042 (5)0.0023 (6)
C2070.0115 (7)0.0205 (7)0.0184 (7)0.0023 (5)0.0006 (5)0.0015 (6)
C2080.0120 (7)0.0219 (7)0.0155 (7)0.0001 (6)0.0019 (5)0.0013 (6)
C3010.0139 (7)0.0163 (7)0.0122 (6)0.0012 (5)0.0012 (5)0.0014 (5)
C3020.0128 (7)0.0158 (7)0.0141 (7)0.0012 (5)0.0012 (5)0.0002 (5)
C3030.0159 (7)0.0139 (7)0.0130 (6)0.0017 (5)0.0016 (5)0.0006 (5)
C3040.0130 (7)0.0148 (7)0.0158 (7)0.0014 (5)0.0025 (5)0.0000 (5)
C10.0095 (6)0.0230 (7)0.0117 (6)0.0023 (5)0.0025 (5)0.0010 (6)
C20.0128 (7)0.0230 (8)0.0139 (7)0.0024 (6)0.0023 (5)0.0003 (6)
C30.0153 (7)0.0326 (9)0.0131 (7)0.0027 (6)0.0001 (5)0.0038 (6)
C40.0166 (7)0.0395 (9)0.0114 (7)0.0095 (7)0.0011 (5)0.0034 (6)
C50.0184 (7)0.0268 (8)0.0195 (7)0.0071 (6)0.0049 (6)0.0075 (6)
C60.0138 (7)0.0238 (8)0.0181 (7)0.0019 (6)0.0019 (5)0.0008 (6)
C70.0109 (6)0.0221 (7)0.0128 (6)0.0019 (5)0.0018 (5)0.0053 (6)
C80.0135 (7)0.0207 (7)0.0187 (7)0.0015 (6)0.0010 (5)0.0035 (6)
C90.0121 (7)0.0313 (9)0.0188 (7)0.0010 (6)0.0005 (5)0.0033 (6)
C100.0119 (7)0.0346 (9)0.0176 (7)0.0052 (6)0.0010 (5)0.0093 (6)
C110.0220 (8)0.0244 (8)0.0220 (8)0.0073 (6)0.0023 (6)0.0074 (6)
C120.0178 (7)0.0224 (8)0.0191 (7)0.0018 (6)0.0009 (6)0.0032 (6)
C130.0114 (6)0.0208 (7)0.0124 (6)0.0014 (5)0.0008 (5)0.0025 (6)
C140.0162 (7)0.0212 (8)0.0179 (7)0.0022 (6)0.0003 (6)0.0026 (6)
C150.0169 (7)0.0276 (8)0.0213 (8)0.0026 (6)0.0036 (6)0.0100 (6)
C160.0125 (7)0.0419 (10)0.0137 (7)0.0040 (6)0.0008 (5)0.0075 (7)
C170.0135 (7)0.0367 (9)0.0153 (7)0.0020 (6)0.0005 (5)0.0027 (7)
C180.0144 (7)0.0216 (7)0.0181 (7)0.0024 (6)0.0012 (5)0.0002 (6)
C190.0121 (7)0.0233 (8)0.0176 (7)0.0002 (6)0.0011 (5)0.0066 (6)
C200.0315 (10)0.0271 (9)0.0611 (13)0.0105 (8)0.0273 (9)0.0112 (9)
C210.0341 (11)0.0288 (10)0.0768 (16)0.0141 (8)0.0245 (10)0.0022 (10)
C220.0131 (7)0.0477 (11)0.0335 (9)0.0027 (7)0.0064 (7)0.0184 (8)
C230.0145 (8)0.0707 (14)0.0166 (8)0.0019 (8)0.0030 (6)0.0021 (8)
C240.0148 (7)0.0471 (10)0.0181 (8)0.0049 (7)0.0003 (6)0.0062 (7)
N50.0161 (6)0.0167 (6)0.0183 (6)0.0013 (5)0.0006 (5)0.0002 (5)
N60.0216 (7)0.0179 (6)0.0291 (7)0.0005 (5)0.0046 (5)0.0036 (6)
C250.0251 (8)0.0209 (8)0.0173 (7)0.0016 (6)0.0006 (6)0.0019 (6)
C260.0198 (7)0.0238 (8)0.0192 (7)0.0005 (6)0.0004 (6)0.0038 (6)
C270.0242 (8)0.0178 (8)0.0242 (8)0.0005 (6)0.0057 (6)0.0005 (6)
C280.0900 (17)0.0184 (9)0.0298 (10)0.0004 (10)0.0186 (10)0.0049 (8)
K10.01733 (15)0.01990 (16)0.01767 (15)0.00142 (12)0.00037 (12)0.00023 (12)
N70.0190 (6)0.0220 (7)0.0248 (7)0.0002 (5)0.0010 (5)0.0045 (6)
N80.0195 (7)0.0238 (7)0.0273 (7)0.0001 (5)0.0016 (5)0.0020 (6)
O10.0345 (7)0.0281 (6)0.0199 (6)0.0004 (5)0.0012 (5)0.0006 (5)
O20.0322 (6)0.0227 (6)0.0236 (6)0.0025 (5)0.0089 (5)0.0012 (5)
O30.0216 (6)0.0247 (6)0.0336 (6)0.0007 (5)0.0076 (5)0.0076 (5)
O40.0212 (6)0.0209 (6)0.0313 (6)0.0012 (4)0.0045 (5)0.0007 (5)
O50.0223 (6)0.0174 (5)0.0274 (6)0.0010 (4)0.0035 (4)0.0025 (4)
O60.0236 (6)0.0207 (5)0.0203 (5)0.0022 (4)0.0047 (4)0.0022 (4)
C290.0258 (8)0.0238 (8)0.0343 (9)0.0025 (7)0.0037 (7)0.0051 (7)
C300.0329 (9)0.0296 (9)0.0287 (9)0.0014 (7)0.0096 (7)0.0070 (7)
C310.0572 (12)0.0264 (9)0.0196 (8)0.0018 (8)0.0030 (8)0.0026 (7)
C320.0509 (11)0.0275 (9)0.0241 (9)0.0049 (8)0.0156 (8)0.0036 (7)
C330.0280 (9)0.0365 (10)0.0250 (8)0.0040 (7)0.0085 (7)0.0059 (7)
C340.0250 (8)0.0286 (9)0.0281 (9)0.0031 (7)0.0038 (7)0.0098 (7)
C350.0168 (8)0.0308 (9)0.0436 (10)0.0020 (7)0.0013 (7)0.0036 (8)
C360.0185 (8)0.0307 (9)0.0399 (10)0.0020 (7)0.0077 (7)0.0022 (8)
C370.0259 (9)0.0302 (9)0.0353 (10)0.0018 (7)0.0088 (7)0.0102 (8)
C380.0235 (8)0.0255 (9)0.0369 (10)0.0054 (7)0.0035 (7)0.0063 (7)
C390.0290 (9)0.0196 (8)0.0319 (9)0.0001 (7)0.0021 (7)0.0033 (7)
C400.0265 (8)0.0212 (8)0.0283 (8)0.0050 (7)0.0009 (7)0.0030 (7)
C410.0268 (9)0.0255 (9)0.0310 (9)0.0076 (7)0.0010 (7)0.0054 (7)
C420.0292 (9)0.0188 (8)0.0330 (9)0.0052 (7)0.0040 (7)0.0059 (7)
C430.0265 (8)0.0218 (8)0.0278 (8)0.0030 (7)0.0062 (7)0.0041 (7)
C440.0225 (8)0.0259 (8)0.0207 (8)0.0023 (6)0.0046 (6)0.0043 (6)
C450.0199 (8)0.0235 (8)0.0256 (8)0.0023 (6)0.0052 (6)0.0014 (6)
C460.0175 (8)0.0270 (9)0.0329 (9)0.0025 (6)0.0011 (6)0.0036 (7)
N9A0.0349 (15)0.0178 (16)0.051 (2)0.0041 (11)0.0020 (13)0.0023 (14)
N10A0.0206 (11)0.0149 (11)0.0414 (18)0.0007 (8)0.0004 (10)0.0020 (10)
C47A0.0373 (19)0.020 (2)0.047 (2)0.002 (2)0.0047 (15)0.010 (2)
C48A0.0306 (18)0.025 (2)0.0364 (18)0.0050 (14)0.0021 (13)0.0036 (15)
C49A0.020 (2)0.015 (2)0.043 (3)0.0009 (17)0.0011 (17)0.002 (2)
C50A0.030 (2)0.024 (3)0.037 (2)0.001 (3)0.0013 (14)0.001 (3)
N9B0.031 (2)0.020 (2)0.032 (3)0.0020 (16)0.0033 (18)0.0039 (18)
N10B0.0175 (18)0.021 (2)0.026 (2)0.0009 (15)0.0029 (14)0.0064 (17)
C47B0.025 (2)0.025 (3)0.026 (2)0.000 (2)0.0007 (18)0.006 (2)
C48B0.022 (3)0.022 (5)0.033 (3)0.004 (4)0.009 (2)0.004 (4)
C49B0.019 (4)0.017 (4)0.032 (4)0.005 (3)0.003 (2)0.000 (3)
C50B0.055 (5)0.020 (4)0.026 (3)0.000 (4)0.008 (3)0.003 (4)
O7A0.038 (3)0.032 (4)0.028 (4)0.009 (3)0.004 (2)0.008 (4)
C51A0.036 (3)0.038 (4)0.021 (3)0.007 (3)0.007 (3)0.004 (3)
C52A0.042 (2)0.024 (3)0.041 (2)0.002 (2)0.0125 (18)0.006 (2)
C53A0.037 (2)0.037 (3)0.046 (3)0.008 (2)0.001 (2)0.004 (2)
C54A0.055 (4)0.031 (4)0.024 (4)0.001 (3)0.002 (3)0.001 (3)
O7B0.024 (2)0.030 (2)0.028 (4)0.007 (2)0.002 (2)0.001 (3)
C51B0.041 (3)0.039 (4)0.021 (4)0.005 (3)0.009 (2)0.010 (3)
C52B0.027 (2)0.041 (3)0.031 (2)0.010 (2)0.0016 (16)0.011 (2)
C53B0.040 (2)0.026 (3)0.032 (2)0.0059 (19)0.0138 (17)0.0075 (19)
C54B0.050 (3)0.023 (4)0.021 (3)0.015 (3)0.003 (2)0.000 (3)
O8A0.066 (2)0.047 (2)0.144 (4)0.0229 (17)0.049 (2)0.038 (2)
C55A0.089 (4)0.074 (3)0.076 (3)0.011 (3)0.032 (3)0.002 (3)
C56A0.067 (3)0.104 (6)0.086 (4)0.004 (4)0.027 (3)0.014 (4)
C57A0.040 (3)0.076 (4)0.059 (3)0.013 (2)0.012 (2)0.021 (2)
C58A0.065 (3)0.118 (6)0.053 (3)0.013 (4)0.012 (2)0.009 (4)
O8B0.059 (3)0.033 (3)0.047 (3)0.012 (2)0.011 (2)0.003 (3)
C55B0.049 (3)0.038 (3)0.032 (3)0.008 (2)0.006 (2)0.004 (2)
C56B0.041 (3)0.039 (4)0.076 (5)0.003 (3)0.000 (3)0.010 (3)
C57B0.052 (3)0.052 (4)0.044 (3)0.019 (3)0.004 (3)0.004 (3)
C58B0.060 (5)0.051 (4)0.055 (4)0.025 (3)0.008 (4)0.005 (3)
Geometric parameters (Å, º) top
Fe1—N52.0739 (13)O6—C441.4189 (18)
Fe1—N12.1022 (12)O6—C451.4222 (19)
Fe1—N32.1097 (12)C29—C301.503 (3)
Fe1—N22.1106 (12)C29—H29A0.9900
Fe1—N42.1276 (12)C29—H29B0.9900
N1—C1021.3711 (18)C30—H30A0.9900
N1—C1011.3754 (18)C30—H30B0.9900
N2—C1031.3715 (18)C31—C321.492 (3)
N2—C1041.3742 (18)C31—H31A0.9900
N3—C1061.3715 (18)C31—H31B0.9900
N3—C1051.3756 (18)C32—H32A0.9900
N4—C1081.3719 (18)C32—H32B0.9900
N4—C1071.3727 (18)C33—C341.508 (3)
C101—C3011.4044 (19)C33—H33A0.9900
C101—C2011.446 (2)C33—H33B0.9900
C102—C3021.3998 (19)C34—H34A0.9900
C102—C2021.442 (2)C34—H34B0.9900
C103—C3021.405 (2)C35—C361.506 (2)
C103—C2031.4441 (19)C35—H35A0.9900
C104—C3031.4060 (19)C35—H35B0.9900
C104—C2041.446 (2)C36—H36A0.9900
C105—C3031.4064 (19)C36—H36B0.9900
C105—C2051.4436 (19)C37—C381.492 (2)
C106—C3041.405 (2)C37—H37A0.9900
C106—C2061.444 (2)C37—H37B0.9900
C107—C3041.401 (2)C38—H38A0.9900
C107—C2071.4440 (19)C38—H38B0.9900
C108—C3011.407 (2)C39—C401.500 (2)
C108—C2081.4474 (19)C39—H39A0.9900
C201—C2021.349 (2)C39—H39B0.9900
C201—H20A0.9500C40—H40A0.9900
C202—H20B0.9500C40—H40B0.9900
C203—C2041.352 (2)C41—C421.502 (2)
C203—H20C0.9500C41—H41A0.9900
C204—H20D0.9500C41—H41B0.9900
C205—C2061.351 (2)C42—H42A0.9900
C205—H20E0.9500C42—H42B0.9900
C206—H20F0.9500C43—C441.492 (2)
C207—C2081.348 (2)C43—H43A0.9900
C207—H20G0.9500C43—H43B0.9900
C208—H20H0.9500C44—H44A0.9900
C301—C11.4922 (19)C44—H44B0.9900
C302—C71.4963 (19)C45—C461.504 (2)
C303—C131.4951 (19)C45—H45A0.9900
C304—C191.5008 (19)C45—H45B0.9900
C1—C21.394 (2)C46—H46A0.9900
C1—C61.398 (2)C46—H46B0.9900
C2—C31.388 (2)N9A—C49A1.320 (6)
C2—H2A0.9500N9A—C47A1.390 (6)
C3—C41.385 (2)N10A—C49A1.336 (6)
C3—H3A0.9500N10A—C48A1.372 (4)
C4—C51.387 (2)N10A—H10B0.8800
C4—H4A0.9500C47A—C48A1.357 (5)
C5—C61.390 (2)C47A—H47A0.9500
C5—H5A0.9500C48A—H48A0.9500
C6—H6A0.9500C49A—C50A1.509 (8)
C7—C81.390 (2)C50A—H50A0.9800
C7—C121.393 (2)C50A—H50B0.9800
C8—C91.391 (2)C50A—H50C0.9800
C8—H8A0.9500N9B—C49B1.316 (11)
C9—C101.385 (2)N9B—C47B1.378 (7)
C9—H9A0.9500N10B—C48B1.358 (13)
C10—C111.381 (2)N10B—C49B1.364 (9)
C10—H10A0.9500N10B—H10C0.8800
C11—C121.389 (2)C47B—C48B1.365 (9)
C11—H11A0.9500C47B—H47B0.9500
C12—H12A0.9500C48B—H48B0.9500
C13—C181.394 (2)C49B—C50B1.494 (10)
C13—C141.395 (2)C50B—H50D0.9800
C14—C151.391 (2)C50B—H50E0.9800
C14—H14A0.9500C50B—H50F0.9800
C15—C161.386 (2)O7A—C51A1.416 (10)
C15—H15A0.9500O7A—C54A1.427 (9)
C16—C171.384 (2)C51A—C52A1.516 (10)
C16—H16A0.9500C51A—H51A0.9900
C17—C181.392 (2)C51A—H51B0.9900
C17—H17A0.9500C52A—C53A1.523 (7)
C18—H18A0.9500C52A—H52A0.9900
C19—C201.376 (2)C52A—H52B0.9900
C19—C241.383 (2)C53A—C54A1.517 (9)
C20—C211.390 (2)C53A—H53A0.9900
C20—H20I0.9500C53A—H53B0.9900
C21—C221.367 (3)C54A—H54A0.9900
C21—H21A0.9500C54A—H54B0.9900
C22—C231.366 (3)O7B—C54B1.421 (9)
C22—H22A0.9500O7B—C51B1.426 (10)
C23—C241.392 (2)C51B—C52B1.522 (10)
C23—H23A0.9500C51B—H51C0.9900
C24—H24A0.9500C51B—H51D0.9900
N5—C271.346 (2)C52B—C53B1.515 (6)
N5—C251.3782 (19)C52B—H52C0.9900
N6—C271.339 (2)C52B—H52D0.9900
N6—C261.370 (2)C53B—C54B1.507 (9)
C25—C261.361 (2)C53B—H53C0.9900
C25—H25A0.9500C53B—H53D0.9900
C26—H26A0.9500C54B—H54C0.9900
C27—C281.493 (2)C54B—H54D0.9900
C28—H28A0.9800O8A—C55A1.434 (6)
C28—H28B0.9800O8A—C58A1.440 (8)
C28—H28C0.9800C55A—C56A1.512 (7)
K1—O52.7874 (11)C55A—H55A0.9900
K1—O22.8040 (12)C55A—H55B0.9900
K1—O12.8223 (12)C56A—C57A1.474 (8)
K1—O32.8269 (12)C56A—H56A0.9900
K1—O42.8364 (12)C56A—H56B0.9900
K1—O62.8377 (11)C57A—C58A1.522 (8)
K1—N73.0423 (14)C57A—H57A0.9900
K1—N83.0555 (14)C57A—H57B0.9900
N7—C401.469 (2)C58A—H58A0.9900
N7—C461.471 (2)C58A—H58B0.9900
N7—C341.477 (2)O8B—C55B1.407 (7)
N8—C291.465 (2)O8B—C58B1.427 (9)
N8—C351.469 (2)C55B—C56B1.499 (8)
N8—C411.471 (2)C55B—H55C0.9900
O1—C311.413 (2)C55B—H55D0.9900
O1—C301.428 (2)C56B—C57B1.503 (8)
O2—C331.418 (2)C56B—H56C0.9900
O2—C321.432 (2)C56B—H56D0.9900
O3—C371.427 (2)C57B—C58B1.518 (9)
O3—C361.433 (2)C57B—H57C0.9900
O4—C381.4245 (19)C57B—H57D0.9900
O4—C391.4268 (19)C58B—H58C0.9900
O5—C431.4184 (19)C58B—H58D0.9900
O5—C421.4297 (19)
N5—Fe1—N1108.84 (5)C29—C30—H30A110.1
N5—Fe1—N3100.09 (5)O1—C30—H30B110.1
N1—Fe1—N3151.06 (5)C29—C30—H30B110.1
N5—Fe1—N2102.93 (5)H30A—C30—H30B108.4
N1—Fe1—N286.98 (4)O1—C31—C32109.16 (15)
N3—Fe1—N285.89 (4)O1—C31—H31A109.8
N5—Fe1—N4108.44 (5)C32—C31—H31A109.8
N1—Fe1—N485.40 (4)O1—C31—H31B109.8
N3—Fe1—N486.19 (4)C32—C31—H31B109.8
N2—Fe1—N4148.53 (5)H31A—C31—H31B108.3
C102—N1—C101106.30 (11)O2—C32—C31108.92 (14)
C102—N1—Fe1125.55 (9)O2—C32—H32A109.9
C101—N1—Fe1127.21 (9)C31—C32—H32A109.9
C103—N2—C104106.13 (11)O2—C32—H32B109.9
C103—N2—Fe1126.47 (9)C31—C32—H32B109.9
C104—N2—Fe1126.34 (9)H32A—C32—H32B108.3
C106—N3—C105106.35 (11)O2—C33—C34110.01 (13)
C106—N3—Fe1125.26 (9)O2—C33—H33A109.7
C105—N3—Fe1124.94 (9)C34—C33—H33A109.7
C108—N4—C107106.14 (11)O2—C33—H33B109.7
C108—N4—Fe1126.37 (9)C34—C33—H33B109.7
C107—N4—Fe1125.54 (9)H33A—C33—H33B108.2
N1—C101—C301125.42 (13)N7—C34—C33113.33 (13)
N1—C101—C201109.56 (12)N7—C34—H34A108.9
C301—C101—C201124.95 (13)C33—C34—H34A108.9
N1—C102—C302125.91 (13)N7—C34—H34B108.9
N1—C102—C202109.97 (12)C33—C34—H34B108.9
C302—C102—C202123.97 (13)H34A—C34—H34B107.7
N2—C103—C302125.01 (13)N8—C35—C36113.65 (14)
N2—C103—C203109.99 (12)N8—C35—H35A108.8
C302—C103—C203124.99 (13)C36—C35—H35A108.8
N2—C104—C303125.36 (13)N8—C35—H35B108.8
N2—C104—C204109.98 (12)C36—C35—H35B108.8
C303—C104—C204124.65 (13)H35A—C35—H35B107.7
N3—C105—C303125.55 (12)O3—C36—C35108.54 (14)
N3—C105—C205109.68 (12)O3—C36—H36A110.0
C303—C105—C205124.77 (13)C35—C36—H36A110.0
N3—C106—C304125.23 (13)O3—C36—H36B110.0
N3—C106—C206109.80 (12)C35—C36—H36B110.0
C304—C106—C206124.96 (13)H36A—C36—H36B108.4
N4—C107—C304125.58 (13)O3—C37—C38108.86 (14)
N4—C107—C207109.93 (12)O3—C37—H37A109.9
C304—C107—C207124.47 (13)C38—C37—H37A109.9
N4—C108—C301125.31 (12)O3—C37—H37B109.9
N4—C108—C208109.91 (12)C38—C37—H37B109.9
C301—C108—C208124.78 (13)H37A—C37—H37B108.3
C202—C201—C101107.17 (13)O4—C38—C37109.55 (14)
C202—C201—H20A126.4O4—C38—H38A109.8
C101—C201—H20A126.4C37—C38—H38A109.8
C201—C202—C102107.00 (13)O4—C38—H38B109.8
C201—C202—H20B126.5C37—C38—H38B109.8
C102—C202—H20B126.5H38A—C38—H38B108.2
C204—C203—C103107.07 (13)O4—C39—C40109.30 (13)
C204—C203—H20C126.5O4—C39—H39A109.8
C103—C203—H20C126.5C40—C39—H39A109.8
C203—C204—C104106.82 (13)O4—C39—H39B109.8
C203—C204—H20D126.6C40—C39—H39B109.8
C104—C204—H20D126.6H39A—C39—H39B108.3
C206—C205—C105107.09 (12)N7—C40—C39114.45 (14)
C206—C205—H20E126.5N7—C40—H40A108.6
C105—C205—H20E126.5C39—C40—H40A108.6
C205—C206—C106107.05 (12)N7—C40—H40B108.6
C205—C206—H20F126.5C39—C40—H40B108.6
C106—C206—H20F126.5H40A—C40—H40B107.6
C208—C207—C107107.11 (12)N8—C41—C42112.68 (13)
C208—C207—H20G126.4N8—C41—H41A109.1
C107—C207—H20G126.4C42—C41—H41A109.1
C207—C208—C108106.90 (12)N8—C41—H41B109.1
C207—C208—H20H126.5C42—C41—H41B109.1
C108—C208—H20H126.5H41A—C41—H41B107.8
C101—C301—C108124.89 (13)O5—C42—C41108.78 (13)
C101—C301—C1116.49 (12)O5—C42—H42A109.9
C108—C301—C1118.53 (12)C41—C42—H42A109.9
C102—C302—C103125.78 (13)O5—C42—H42B109.9
C102—C302—C7116.78 (12)C41—C42—H42B109.9
C103—C302—C7117.43 (12)H42A—C42—H42B108.3
C104—C303—C105124.85 (13)O5—C43—C44109.00 (13)
C104—C303—C13117.83 (12)O5—C43—H43A109.9
C105—C303—C13117.31 (12)C44—C43—H43A109.9
C107—C304—C106125.77 (13)O5—C43—H43B109.9
C107—C304—C19116.90 (12)C44—C43—H43B109.9
C106—C304—C19117.32 (12)H43A—C43—H43B108.3
C2—C1—C6118.42 (13)O6—C44—C43108.82 (13)
C2—C1—C301120.49 (13)O6—C44—H44A109.9
C6—C1—C301121.02 (13)C43—C44—H44A109.9
C3—C2—C1121.20 (14)O6—C44—H44B109.9
C3—C2—H2A119.4C43—C44—H44B109.9
C1—C2—H2A119.4H44A—C44—H44B108.3
C4—C3—C2119.74 (14)O6—C45—C46109.17 (13)
C4—C3—H3A120.1O6—C45—H45A109.8
C2—C3—H3A120.1C46—C45—H45A109.8
C3—C4—C5119.90 (14)O6—C45—H45B109.8
C3—C4—H4A120.0C46—C45—H45B109.8
C5—C4—H4A120.0H45A—C45—H45B108.3
C4—C5—C6120.30 (15)N7—C46—C45112.26 (13)
C4—C5—H5A119.9N7—C46—H46A109.2
C6—C5—H5A119.9C45—C46—H46A109.2
C5—C6—C1120.41 (14)N7—C46—H46B109.2
C5—C6—H6A119.8C45—C46—H46B109.2
C1—C6—H6A119.8H46A—C46—H46B107.9
C8—C7—C12118.66 (13)C49A—N9A—C47A104.1 (4)
C8—C7—C302121.97 (13)C49A—N10A—C48A106.7 (3)
C12—C7—C302119.37 (13)C49A—N10A—H10B126.7
C7—C8—C9120.56 (14)C48A—N10A—H10B126.7
C7—C8—H8A119.7C48A—C47A—N9A109.9 (4)
C9—C8—H8A119.7C48A—C47A—H47A125.1
C10—C9—C8120.15 (15)N9A—C47A—H47A125.1
C10—C9—H9A119.9C47A—C48A—N10A106.3 (4)
C8—C9—H9A119.9C47A—C48A—H48A126.8
C11—C10—C9119.81 (14)N10A—C48A—H48A126.8
C11—C10—H10A120.1N9A—C49A—N10A113.0 (5)
C9—C10—H10A120.1N9A—C49A—C50A125.0 (5)
C10—C11—C12120.03 (15)N10A—C49A—C50A122.0 (5)
C10—C11—H11A120.0C49A—C50A—H50A109.5
C12—C11—H11A120.0C49A—C50A—H50B109.5
C11—C12—C7120.76 (15)H50A—C50A—H50B109.5
C11—C12—H12A119.6C49A—C50A—H50C109.5
C7—C12—H12A119.6H50A—C50A—H50C109.5
C18—C13—C14118.74 (13)H50B—C50A—H50C109.5
C18—C13—C303120.66 (13)C49B—N9B—C47B104.3 (5)
C14—C13—C303120.58 (13)C48B—N10B—C49B106.9 (6)
C15—C14—C13120.54 (14)C48B—N10B—H10C126.5
C15—C14—H14A119.7C49B—N10B—H10C126.5
C13—C14—H14A119.7C48B—C47B—N9B110.7 (6)
C16—C15—C14120.10 (15)C48B—C47B—H47B124.6
C16—C15—H15A120.0N9B—C47B—H47B124.6
C14—C15—H15A120.0N10B—C48B—C47B105.9 (8)
C17—C16—C15119.96 (14)N10B—C48B—H48B127.1
C17—C16—H16A120.0C47B—C48B—H48B127.1
C15—C16—H16A120.0N9B—C49B—N10B112.2 (7)
C16—C17—C18120.02 (15)N9B—C49B—C50B126.1 (8)
C16—C17—H17A120.0N10B—C49B—C50B121.7 (8)
C18—C17—H17A120.0C49B—C50B—H50D109.5
C17—C18—C13120.64 (14)C49B—C50B—H50E109.5
C17—C18—H18A119.7H50D—C50B—H50E109.5
C13—C18—H18A119.7C49B—C50B—H50F109.5
C20—C19—C24118.09 (14)H50D—C50B—H50F109.5
C20—C19—C304120.82 (14)H50E—C50B—H50F109.5
C24—C19—C304121.08 (14)C51A—O7A—C54A108.5 (9)
C19—C20—C21121.10 (17)O7A—C51A—C52A108.3 (8)
C19—C20—H20I119.4O7A—C51A—H51A110.0
C21—C20—H20I119.4C52A—C51A—H51A110.0
C22—C21—C20120.29 (18)O7A—C51A—H51B110.0
C22—C21—H21A119.9C52A—C51A—H51B110.0
C20—C21—H21A119.9H51A—C51A—H51B108.4
C23—C22—C21119.34 (16)C51A—C52A—C53A103.0 (6)
C23—C22—H22A120.3C51A—C52A—H52A111.2
C21—C22—H22A120.3C53A—C52A—H52A111.2
C22—C23—C24120.62 (17)C51A—C52A—H52B111.2
C22—C23—H23A119.7C53A—C52A—H52B111.2
C24—C23—H23A119.7H52A—C52A—H52B109.1
C19—C24—C23120.54 (17)C54A—C53A—C52A101.1 (6)
C19—C24—H24A119.7C54A—C53A—H53A111.5
C23—C24—H24A119.7C52A—C53A—H53A111.5
C27—N5—C25103.93 (13)C54A—C53A—H53B111.5
C27—N5—Fe1132.48 (10)C52A—C53A—H53B111.5
C25—N5—Fe1123.58 (10)H53A—C53A—H53B109.4
C27—N6—C26104.11 (13)O7A—C54A—C53A105.7 (8)
C26—C25—N5108.62 (14)O7A—C54A—H54A110.6
C26—C25—H25A125.7C53A—C54A—H54A110.6
N5—C25—H25A125.7O7A—C54A—H54B110.6
C25—C26—N6109.27 (14)C53A—C54A—H54B110.6
C25—C26—H26A125.4H54A—C54A—H54B108.7
N6—C26—H26A125.4C54B—O7B—C51B109.2 (8)
N6—C27—N5114.06 (14)O7B—C51B—C52B104.8 (8)
N6—C27—C28122.53 (14)O7B—C51B—H51C110.8
N5—C27—C28123.41 (14)C52B—C51B—H51C110.8
C27—C28—H28A109.5O7B—C51B—H51D110.8
C27—C28—H28B109.5C52B—C51B—H51D110.8
H28A—C28—H28B109.5H51C—C51B—H51D108.9
C27—C28—H28C109.5C53B—C52B—C51B100.1 (7)
H28A—C28—H28C109.5C53B—C52B—H52C111.8
H28B—C28—H28C109.5C51B—C52B—H52C111.8
O5—K1—O2128.19 (4)C53B—C52B—H52D111.8
O5—K1—O192.88 (4)C51B—C52B—H52D111.8
O2—K1—O160.51 (4)H52C—C52B—H52D109.5
O5—K1—O398.36 (4)C54B—C53B—C52B103.5 (5)
O2—K1—O3127.75 (4)C54B—C53B—H53C111.1
O1—K1—O399.98 (4)C52B—C53B—H53C111.1
O5—K1—O4124.64 (4)C54B—C53B—H53D111.1
O2—K1—O4100.85 (3)C52B—C53B—H53D111.1
O1—K1—O4137.78 (4)H53C—C53B—H53D109.0
O3—K1—O459.77 (3)O7B—C54B—C53B106.7 (8)
O5—K1—O660.26 (3)O7B—C54B—H54C110.4
O2—K1—O693.15 (4)C53B—C54B—H54C110.4
O1—K1—O6119.28 (3)O7B—C54B—H54D110.4
O3—K1—O6134.55 (4)C53B—C54B—H54D110.4
O4—K1—O697.83 (3)H54C—C54B—H54D108.6
O5—K1—N7119.73 (4)C55A—O8A—C58A107.4 (4)
O2—K1—N760.54 (4)O8A—C55A—C56A104.4 (5)
O1—K1—N7120.81 (4)O8A—C55A—H55A110.9
O3—K1—N7119.60 (4)C56A—C55A—H55A110.9
O4—K1—N760.08 (3)O8A—C55A—H55B110.9
O6—K1—N759.73 (3)C56A—C55A—H55B110.9
O5—K1—N860.57 (3)H55A—C55A—H55B108.9
O2—K1—N8119.45 (4)C57A—C56A—C55A107.8 (5)
O1—K1—N859.21 (4)C57A—C56A—H56A110.1
O3—K1—N860.12 (4)C55A—C56A—H56A110.1
O4—K1—N8119.65 (4)C57A—C56A—H56B110.1
O6—K1—N8120.58 (4)C55A—C56A—H56B110.1
N7—K1—N8179.66 (4)H56A—C56A—H56B108.5
C40—N7—C46109.30 (13)C56A—C57A—C58A104.2 (5)
C40—N7—C34110.36 (13)C56A—C57A—H57A110.9
C46—N7—C34109.74 (13)C58A—C57A—H57A110.9
C40—N7—K1109.39 (9)C56A—C57A—H57B110.9
C46—N7—K1110.11 (9)C58A—C57A—H57B110.9
C34—N7—K1107.93 (9)H57A—C57A—H57B108.9
C29—N8—C35109.86 (13)O8A—C58A—C57A107.2 (6)
C29—N8—C41109.58 (13)O8A—C58A—H58A110.3
C35—N8—C41110.36 (13)C57A—C58A—H58A110.3
C29—N8—K1110.52 (10)O8A—C58A—H58B110.3
C35—N8—K1108.87 (10)C57A—C58A—H58B110.3
C41—N8—K1107.63 (9)H58A—C58A—H58B108.5
C31—O1—C30111.47 (13)C55B—O8B—C58B106.1 (6)
C31—O1—K1115.10 (10)O8B—C55B—C56B109.3 (5)
C30—O1—K1114.56 (9)O8B—C55B—H55C109.8
C33—O2—C32112.38 (13)C56B—C55B—H55C109.8
C33—O2—K1118.12 (9)O8B—C55B—H55D109.8
C32—O2—K1112.43 (9)C56B—C55B—H55D109.8
C37—O3—C36110.54 (12)H55C—C55B—H55D108.3
C37—O3—K1115.26 (9)C55B—C56B—C57B100.3 (5)
C36—O3—K1115.30 (9)C55B—C56B—H56C111.7
C38—O4—C39112.03 (12)C57B—C56B—H56C111.7
C38—O4—K1114.89 (9)C55B—C56B—H56D111.7
C39—O4—K1116.38 (9)C57B—C56B—H56D111.7
C43—O5—C42111.67 (12)H56C—C56B—H56D109.5
C43—O5—K1115.26 (9)C56B—C57B—C58B99.7 (5)
C42—O5—K1115.32 (9)C56B—C57B—H57C111.8
C44—O6—C45111.54 (12)C58B—C57B—H57C111.8
C44—O6—K1113.19 (9)C56B—C57B—H57D111.8
C45—O6—K1114.82 (8)C58B—C57B—H57D111.8
N8—C29—C30112.96 (14)H57C—C57B—H57D109.6
N8—C29—H29A109.0O8B—C58B—C57B107.1 (6)
C30—C29—H29A109.0O8B—C58B—H58C110.3
N8—C29—H29B109.0C57B—C58B—H58C110.3
C30—C29—H29B109.0O8B—C58B—H58D110.3
H29A—C29—H29B107.8C57B—C58B—H58D110.3
O1—C30—C29108.13 (13)H58C—C58B—H58D108.6
O1—C30—H30A110.1
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
N10A—H10B···N60.881.922.774 (3)163
N10B—H10C···N60.881.952.798 (5)160
C36—H36B···N6i0.992.663.548 (2)150
C45—H45B···N10Bii0.992.603.374 (4)135
C48B—H48B···O4iii0.952.593.366 (12)139
Symmetry codes: (i) x, y+1/2, z+1/2; (ii) x+1, y+1/2, z+1/2; (iii) x, y+3/2, z+1/2.
 

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