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While six-coordinate iron(III) porphyrin complexes with pyridine N-oxides as axial ligands have been studied as they exhibit rare spin-crossover behavior, studies of five-coordinate iron(III) porphyrin complexes including neutral axial ligands are rare. A five-coordinate pyridine N-oxide–5,10,15,20-tetra­phenyl­porphyrinate–iron(III) complex, namely (pyridine N-oxide-κO)(5,10,15,20-tetra­phenyl­porphinato-κ4N,N′,N′′,N′′′)iron(III) hexa­fluoro­anti­monate(V) di­chloro­methane disolvate, [Fe(C44H28N4)(C5H5NO)][SbF6]·2CH2Cl2, was isol­ated and its crystal structure determined in the space group P\overline{1}. The porphyrin core is moderately saddled and the Fe—O—N bond angle is 122.08 (13)°. The average Fe—N bond length is 2.03 Å and the Fe—ONC5H5 bond length is 1.9500 (14) Å. This complex provides a rare example of a five-coordinate iron(III) porphyrin complex that is coordinated to a neutral organic ligand through an O-monodentate binding mode.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229619005849/fn3305sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229619005849/fn3305Isup2.hkl
Contains datablock I

CCDC reference: 1906085

Computing details top

Data collection: APEX3 (Bruker, 2015); cell refinement: APEX3 (Bruker, 2015); data reduction: SAINT (Bruker, 2015); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2013 (Sheldrick, 2015); molecular graphics: OLEX2 (Dolomanov et al., 2009); software used to prepare material for publication: SHELXL2013 (Sheldrick, 2015).

(Pyridine N-oxide-κO)(5,10,15,20-tetraphenylporphinato-κ4N,N',N'',N''')iron(III) hexafluoroantimonate(V) dichloromethane disolvate top
Crystal data top
[Fe(C44H28N4)(C5H5NO)][SbF6]·2CH2Cl2Z = 4
Mr = 1169.25F(000) = 2340
Triclinic, P1Dx = 1.642 Mg m3
a = 15.3886 (4) ÅMo Kα radiation, λ = 0.71073 Å
b = 15.9246 (4) ÅCell parameters from 599 reflections
c = 20.2111 (5) Åθ = 2.4–29.9°
α = 97.8276 (13)°µ = 1.17 mm1
β = 105.1730 (13)°T = 100 K
γ = 90.3499 (13)°Tablet, purple
V = 4731.2 (2) Å30.29 × 0.13 × 0.10 mm
Data collection top
Bruker–Nonius X8 Kappa APEXII
diffractometer
32919 independent reflections
Radiation source: fine-focus sealed tube25859 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.045
Detector resolution: 8.3333 pixels mm-1θmax = 32.0°, θmin = 1.1°
phi and ω scansh = 2222
Absorption correction: multi-scan
(SADABS; Krause et al., 2015)
k = 2323
Tmin = 0.74, Tmax = 0.89l = 3030
245803 measured reflections
Refinement top
Refinement on F2216 restraints
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.036H-atom parameters constrained
wR(F2) = 0.092 w = 1/[σ2(Fo2) + (0.040P)2 + 5.1106P]
where P = (Fo2 + 2Fc2)/3
S = 1.03(Δ/σ)max = 0.002
32919 reflectionsΔρmax = 1.84 e Å3
1352 parametersΔρmin = 1.71 e Å3
Special details top

Experimental. small amount of icing observed on frames after experiment complete.

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 rings of Pyridine N-O ligands are disordered over two positions by a 180 degree rotation about the Fe-O bond. Part 2 ring of molecule 1 instersects the Part 1 pyridine of molecule 2. RIGU instructions employed to stabilize rings.

A representative crystal of (1) was mounted on a MiTeGen mount and cooled to 100 K. X-ray intensity data were measured on a Bruker–Nonius X8 Kappa APEX II system equipped with a graphite monochromator and a MoKα fine-focus sealed tube (λ = 0.71073 Å), and using APEX3 software package. Preliminary unit cell dimensions were determined from a least-squares fit of the reflections. Frames were integrated with the Bruker SAINT software package using a narrow-frame algorithm. Data were corrected for absorption effects using the multi-scan method (SADABS, Krause, et al., 2015). Structures were solved using direct methods and refined using the Bruker XL 2013 software package (Sheldrick, 2008) using full-matrix least-squares refinement on F2. All non-hydrogen atoms were identified in the original solution, or located from the difference map from refinement results.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Fe10.14447 (2)0.54587 (2)0.12731 (2)0.01053 (5)
O10.20076 (9)0.64605 (9)0.19130 (7)0.0173 (3)
N10.25348 (10)0.50086 (10)0.09712 (8)0.0120 (3)
N20.16283 (10)0.45821 (10)0.19334 (8)0.0114 (3)
N30.01880 (10)0.56064 (9)0.13966 (8)0.0108 (3)
N40.10252 (10)0.59030 (9)0.03486 (8)0.0111 (3)
C10.28576 (12)0.52658 (11)0.04502 (9)0.0128 (3)
C20.37914 (13)0.50714 (13)0.05581 (10)0.0167 (4)
H20.41730.51930.02790.02*
C30.40268 (13)0.46811 (13)0.11331 (11)0.0174 (4)
H30.46060.44880.13360.021*
C40.32363 (12)0.46145 (11)0.13770 (10)0.0135 (3)
C50.31642 (12)0.41601 (11)0.19060 (9)0.0129 (3)
C60.23711 (12)0.40961 (11)0.21163 (9)0.0129 (3)
C70.22287 (13)0.35328 (12)0.25775 (10)0.0156 (3)
H70.26280.31210.27650.019*
C80.14158 (13)0.36997 (12)0.26957 (10)0.0150 (3)
H80.11370.34230.29790.018*
C90.10517 (12)0.43721 (11)0.23136 (9)0.0119 (3)
C100.02623 (12)0.47788 (11)0.23583 (9)0.0117 (3)
C110.01136 (12)0.53898 (11)0.19416 (9)0.0120 (3)
C120.08764 (13)0.58707 (12)0.20054 (10)0.0147 (3)
H120.12010.58470.23430.018*
C130.10507 (13)0.63666 (12)0.14942 (10)0.0147 (3)
H130.15170.67580.1410.018*
C140.03997 (12)0.61906 (11)0.11049 (9)0.0116 (3)
C150.03854 (12)0.65311 (11)0.05058 (9)0.0119 (3)
C160.02504 (12)0.63288 (11)0.01282 (9)0.0115 (3)
C170.01863 (13)0.65545 (12)0.05472 (9)0.0140 (3)
H170.0290.6840.08160.017*
C180.09350 (13)0.62817 (12)0.07274 (9)0.0135 (3)
H180.10770.63330.1150.016*
C190.14754 (12)0.59006 (11)0.01608 (9)0.0117 (3)
C200.23503 (12)0.56313 (11)0.01118 (9)0.0119 (3)
C210.39566 (12)0.37116 (12)0.22703 (10)0.0143 (3)
C220.43710 (13)0.30942 (12)0.19115 (10)0.0169 (4)
H220.41530.29610.14230.02*
C230.51002 (13)0.26723 (13)0.22639 (11)0.0195 (4)
H230.53770.22540.20150.023*
C240.54212 (14)0.28617 (14)0.29759 (12)0.0229 (4)
H240.59220.25770.32150.027*
C250.50127 (15)0.34675 (15)0.33411 (11)0.0239 (4)
H250.52290.35920.38310.029*
C260.42853 (14)0.38923 (13)0.29893 (10)0.0195 (4)
H260.4010.43090.32410.023*
C270.01768 (12)0.45632 (12)0.28938 (9)0.0133 (3)
C280.03329 (14)0.46352 (13)0.35845 (10)0.0185 (4)
H280.09440.48370.37080.022*
C290.00507 (16)0.44125 (15)0.40941 (11)0.0239 (4)
H290.03010.44580.45610.029*
C300.09458 (16)0.41247 (15)0.39175 (12)0.0251 (4)
H300.12070.39720.42640.03*
C310.14590 (15)0.40593 (14)0.32364 (12)0.0224 (4)
H310.20730.38660.31170.027*
C320.10775 (13)0.42762 (12)0.27244 (10)0.0163 (3)
H320.14330.42280.22580.02*
C330.10731 (12)0.71463 (12)0.02448 (9)0.0133 (3)
C340.19943 (13)0.69224 (13)0.00593 (10)0.0175 (4)
H340.21920.6370.01010.021*
C350.26196 (15)0.75071 (16)0.01862 (11)0.0250 (4)
H350.32450.73520.0310.03*
C360.23441 (17)0.83121 (16)0.02521 (12)0.0303 (5)
H360.27780.87070.04220.036*
C370.14311 (17)0.85423 (14)0.00698 (12)0.0274 (5)
H370.12390.90950.01130.033*
C380.07960 (15)0.79592 (13)0.01776 (11)0.0193 (4)
H380.01720.81170.03010.023*
C390.27662 (12)0.57359 (12)0.06859 (9)0.0132 (3)
C400.28561 (13)0.65322 (13)0.08831 (10)0.0171 (4)
H400.26570.70190.06460.021*
C410.32380 (14)0.66146 (14)0.14278 (11)0.0210 (4)
H410.32980.71580.1560.025*
C420.35294 (14)0.59092 (15)0.17765 (10)0.0218 (4)
H420.37840.59670.21490.026*
C430.34485 (14)0.51177 (14)0.15799 (11)0.0205 (4)
H430.36540.46330.18150.025*
C440.30669 (13)0.50314 (13)0.10385 (10)0.0171 (4)
H440.30110.44870.09080.02*
N50.28886 (16)0.65775 (15)0.21558 (12)0.0145 (5)0.656 (2)
C450.3326 (2)0.7004 (2)0.18039 (17)0.0223 (6)0.656 (2)
H450.30070.72020.13890.027*0.656 (2)
C460.4226 (7)0.7148 (7)0.2048 (5)0.033 (2)0.656 (2)
H460.45410.74460.17980.04*0.656 (2)
C470.4698 (3)0.6870 (3)0.2654 (2)0.0347 (9)0.656 (2)
H470.53310.69740.28250.042*0.656 (2)
C480.4217 (8)0.6431 (7)0.3009 (5)0.0304 (18)0.656 (2)
H480.45220.62310.34270.036*0.656 (2)
C490.3310 (2)0.6293 (2)0.27512 (16)0.0204 (6)0.656 (2)
H490.29760.59990.29890.024*0.656 (2)
N5A0.1576 (3)0.7005 (3)0.2227 (2)0.0174 (10)0.344 (2)
C45A0.1470 (4)0.6852 (4)0.2841 (3)0.0215 (12)0.344 (2)
H45A0.1720.63690.30370.026*0.344 (2)
C46A0.1001 (13)0.7400 (11)0.3175 (9)0.030 (3)0.344 (2)
H46A0.09250.73020.36110.036*0.344 (2)
C47A0.0634 (6)0.8096 (5)0.2889 (5)0.0341 (17)0.344 (2)
H47A0.0310.84820.31250.041*0.344 (2)
C48A0.0743 (13)0.8226 (14)0.2251 (10)0.027 (3)0.344 (2)
H48A0.04710.86890.20360.032*0.344 (2)
C49A0.1246 (4)0.7684 (4)0.1932 (3)0.0229 (12)0.344 (2)
H49A0.1360.77870.1510.028*0.344 (2)
Fe20.36887 (2)0.94235 (2)0.36766 (2)0.01085 (5)
O20.31231 (9)0.83656 (9)0.31153 (7)0.0160 (3)
N60.25745 (10)0.99029 (9)0.39178 (8)0.0115 (3)
N70.40754 (10)0.90661 (9)0.46378 (8)0.0114 (3)
N80.49619 (10)0.92528 (10)0.36052 (8)0.0122 (3)
N90.35264 (10)1.02137 (10)0.29459 (8)0.0125 (3)
C500.18829 (12)1.02438 (11)0.34623 (9)0.0130 (3)
C510.10704 (13)1.01934 (12)0.36788 (10)0.0157 (3)
H510.04941.03650.34450.019*
C520.12778 (13)0.98541 (12)0.42807 (10)0.0156 (3)
H520.08750.9750.45480.019*
C530.22175 (12)0.96828 (11)0.44352 (9)0.0121 (3)
C540.26997 (12)0.93543 (11)0.50272 (9)0.0119 (3)
C550.35871 (12)0.91063 (11)0.51260 (9)0.0123 (3)
C560.41090 (13)0.87939 (12)0.57355 (9)0.0147 (3)
H560.39370.87780.61520.018*
C570.48908 (13)0.85263 (12)0.56073 (9)0.0144 (3)
H570.53670.82840.59150.017*
C580.48610 (12)0.86784 (11)0.49162 (9)0.0122 (3)
C590.55259 (12)0.84444 (11)0.45782 (9)0.0125 (3)
C600.55591 (12)0.87117 (11)0.39542 (9)0.0129 (3)
C610.62516 (13)0.85209 (12)0.36079 (10)0.0165 (3)
H610.67260.81460.37310.02*
C620.61028 (13)0.89772 (12)0.30694 (10)0.0164 (3)
H620.6460.89880.27520.02*
C630.53063 (12)0.94378 (12)0.30706 (9)0.0133 (3)
C640.49456 (12)0.99949 (12)0.26025 (9)0.0137 (3)
C650.41205 (12)1.03719 (12)0.25631 (9)0.0142 (3)
C660.37398 (13)1.09449 (13)0.20881 (10)0.0184 (4)
H660.4021.11670.17780.022*
C670.29046 (13)1.11125 (13)0.21621 (10)0.0178 (4)
H670.2491.14710.19120.021*
C680.27635 (13)1.06477 (12)0.26887 (9)0.0139 (3)
C690.19623 (12)1.06194 (12)0.28915 (9)0.0136 (3)
C700.22280 (12)0.92465 (12)0.55701 (9)0.0131 (3)
C710.18665 (13)0.99403 (12)0.58920 (10)0.0154 (3)
H710.19251.04870.57660.019*
C720.14228 (14)0.98374 (14)0.63943 (10)0.0198 (4)
H720.11761.03130.66070.024*
C730.13388 (14)0.90436 (15)0.65850 (11)0.0227 (4)
H730.10360.89740.69290.027*
C740.16980 (14)0.83505 (14)0.62725 (11)0.0217 (4)
H740.16420.78060.64040.026*
C750.21419 (14)0.84490 (12)0.57652 (10)0.0174 (4)
H750.23860.79720.55520.021*
C760.62270 (12)0.78798 (11)0.49097 (9)0.0129 (3)
C770.59660 (14)0.70959 (12)0.50531 (10)0.0178 (4)
H770.53450.69240.4930.021*
C780.66075 (16)0.65665 (13)0.53748 (11)0.0229 (4)
H780.64240.60390.54760.028*
C790.75175 (16)0.68089 (15)0.55486 (11)0.0245 (4)
H790.79560.64460.57660.029*
C800.77823 (14)0.75793 (14)0.54039 (10)0.0220 (4)
H800.84050.77410.55180.026*
C810.71435 (13)0.81200 (12)0.50916 (10)0.0159 (3)
H810.73310.86530.50020.019*
C820.54859 (13)1.01940 (13)0.21218 (10)0.0161 (3)
C830.63032 (13)1.06617 (13)0.23772 (10)0.0168 (4)
H830.65231.08450.28610.02*
C840.68004 (14)1.08632 (14)0.19310 (11)0.0221 (4)
H840.73471.11960.2110.026*
C850.65039 (16)1.05817 (17)0.12305 (12)0.0299 (5)
H850.68411.07220.09260.036*
C860.57076 (18)1.0092 (2)0.09750 (12)0.0357 (6)
H860.55090.98840.04940.043*
C870.51983 (16)0.99014 (17)0.14142 (11)0.0292 (5)
H870.46510.9570.12320.035*
C880.11544 (12)1.10046 (12)0.24761 (10)0.0153 (3)
C890.08179 (14)1.07214 (14)0.17677 (11)0.0216 (4)
H890.11091.02870.15480.026*
C900.00604 (16)1.10721 (17)0.13842 (12)0.0291 (5)
H900.01641.08760.09030.035*
C910.03724 (15)1.17073 (16)0.16991 (13)0.0296 (5)
H910.08921.19440.14350.036*
C920.00426 (14)1.19944 (14)0.24012 (13)0.0254 (5)
H920.03371.24280.26190.03*
C930.07187 (14)1.16470 (13)0.27859 (11)0.0193 (4)
H930.09451.1850.32660.023*
N100.22344 (16)0.82006 (15)0.29567 (13)0.0146 (5)0.656 (2)
C980.1915 (2)0.7759 (2)0.33766 (16)0.0205 (6)0.656 (2)
H980.23110.75820.37740.025*0.656 (2)
C970.1002 (6)0.7575 (6)0.3213 (4)0.0264 (14)0.656 (2)
H970.07630.72650.350.032*0.656 (2)
C960.0431 (3)0.7835 (3)0.2636 (2)0.0307 (9)0.656 (2)
H960.020.77140.25240.037*0.656 (2)
C950.0805 (7)0.8280 (8)0.2223 (5)0.0281 (17)0.656 (2)
H950.04260.84630.18220.034*0.656 (2)
C940.1700 (2)0.8453 (2)0.23879 (16)0.0211 (6)0.656 (2)
H940.19510.87530.21020.025*0.656 (2)
N10A0.3603 (3)0.7753 (3)0.2911 (2)0.0173 (10)0.344 (2)
C94A0.3864 (4)0.7132 (4)0.3302 (3)0.0227 (12)0.344 (2)
H94A0.37180.71390.37310.027*0.344 (2)
C95A0.4346 (14)0.6492 (12)0.3067 (9)0.030 (3)0.344 (2)
H95A0.45360.60480.33350.036*0.344 (2)
C96A0.4558 (6)0.6487 (5)0.2444 (4)0.0379 (18)0.344 (2)
H96A0.48780.60360.22740.046*0.344 (2)
C97A0.4294 (12)0.7152 (11)0.2070 (9)0.030 (3)0.344 (2)
H97A0.44630.71770.16540.036*0.344 (2)
C98A0.3794 (5)0.7765 (4)0.2300 (3)0.0274 (14)0.344 (2)
H98A0.3580.82030.20310.033*0.344 (2)
Sb10.28354 (2)0.60196 (2)0.47659 (2)0.01861 (3)
F10.26538 (10)0.54696 (11)0.38544 (7)0.0370 (4)
F20.39542 (9)0.55346 (9)0.50223 (8)0.0308 (3)
F30.29729 (11)0.65692 (10)0.56687 (8)0.0382 (4)
F40.17299 (10)0.65368 (10)0.44912 (8)0.0355 (3)
F50.34014 (12)0.69446 (11)0.45405 (11)0.0527 (5)
F60.22420 (9)0.51018 (9)0.49712 (7)0.0281 (3)
Sb20.23713 (2)0.87979 (2)0.05047 (2)0.01521 (3)
F70.17191 (10)0.78651 (9)0.06270 (9)0.0358 (3)
F80.13181 (10)0.94118 (9)0.03581 (8)0.0348 (3)
F90.30405 (11)0.97239 (10)0.03885 (9)0.0407 (4)
F100.34073 (10)0.81603 (10)0.06639 (8)0.0366 (3)
F110.26299 (14)0.91621 (11)0.14537 (7)0.0492 (5)
F120.21274 (11)0.84176 (10)0.04426 (7)0.0357 (3)
Cl3S0.72970 (4)0.65575 (4)0.30648 (3)0.03069 (12)
Cl4S0.62792 (4)0.52402 (4)0.34590 (3)0.03157 (12)
C2S0.72153 (19)0.59572 (17)0.37236 (13)0.0338 (5)
H2SA0.77710.5640.38570.041*
H2SB0.71690.63480.41370.041*
Cl5S0.04881 (5)0.65955 (6)0.42201 (4)0.0527 (2)
Cl6S0.04157 (6)0.84184 (6)0.46582 (7)0.0781 (4)
C3S0.00380 (19)0.74485 (17)0.48315 (15)0.0379 (6)
H3SA0.00120.73490.52930.045*
H3SB0.06870.74760.48490.045*
Cl1S0.50097 (5)0.80349 (5)0.02620 (4)0.03930 (14)
Cl2S0.58606 (5)0.72108 (6)0.09410 (4)0.05115 (19)
C1S0.49808 (19)0.71458 (19)0.01662 (16)0.0394 (6)
H1SA0.50350.66250.01460.047*
H1SB0.43930.71050.02760.047*
Cl7S0.20767 (5)0.81715 (4)0.22702 (3)0.03595 (14)
Cl8S0.12501 (5)0.95315 (4)0.17615 (4)0.03627 (13)
C4S0.2155 (2)0.87838 (18)0.15951 (16)0.0433 (7)
H4SA0.21750.84010.11620.052*
H4SB0.27260.90850.15230.052*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Fe10.00988 (11)0.01192 (11)0.01109 (11)0.00229 (9)0.00397 (9)0.00370 (9)
O10.0160 (6)0.0157 (6)0.0179 (6)0.0009 (5)0.0025 (5)0.0012 (5)
N10.0120 (7)0.0120 (7)0.0130 (7)0.0030 (5)0.0040 (5)0.0031 (5)
N20.0113 (7)0.0113 (7)0.0129 (7)0.0018 (5)0.0042 (5)0.0037 (5)
N30.0104 (7)0.0110 (6)0.0118 (6)0.0008 (5)0.0035 (5)0.0031 (5)
N40.0121 (7)0.0105 (6)0.0115 (6)0.0013 (5)0.0042 (5)0.0019 (5)
C10.0135 (8)0.0113 (8)0.0149 (8)0.0008 (6)0.0057 (6)0.0032 (6)
C20.0121 (8)0.0201 (9)0.0208 (9)0.0018 (7)0.0076 (7)0.0063 (7)
C30.0123 (8)0.0185 (9)0.0229 (9)0.0031 (7)0.0054 (7)0.0066 (7)
C40.0128 (8)0.0122 (8)0.0159 (8)0.0024 (6)0.0036 (6)0.0032 (6)
C50.0118 (8)0.0127 (8)0.0137 (8)0.0027 (6)0.0020 (6)0.0026 (6)
C60.0132 (8)0.0120 (8)0.0135 (8)0.0016 (6)0.0026 (6)0.0036 (6)
C70.0169 (9)0.0148 (8)0.0165 (8)0.0037 (7)0.0044 (7)0.0069 (7)
C80.0163 (8)0.0148 (8)0.0153 (8)0.0000 (7)0.0046 (7)0.0062 (6)
C90.0126 (8)0.0121 (8)0.0116 (7)0.0003 (6)0.0035 (6)0.0031 (6)
C100.0115 (8)0.0127 (8)0.0109 (7)0.0009 (6)0.0027 (6)0.0020 (6)
C110.0120 (8)0.0125 (8)0.0119 (7)0.0007 (6)0.0037 (6)0.0019 (6)
C120.0138 (8)0.0161 (8)0.0164 (8)0.0021 (7)0.0075 (7)0.0030 (7)
C130.0136 (8)0.0147 (8)0.0177 (8)0.0033 (6)0.0068 (7)0.0031 (7)
C140.0106 (7)0.0104 (7)0.0136 (8)0.0002 (6)0.0029 (6)0.0012 (6)
C150.0107 (8)0.0107 (7)0.0141 (8)0.0009 (6)0.0029 (6)0.0021 (6)
C160.0123 (8)0.0098 (7)0.0123 (7)0.0014 (6)0.0027 (6)0.0021 (6)
C170.0148 (8)0.0146 (8)0.0122 (8)0.0013 (6)0.0024 (6)0.0028 (6)
C180.0160 (8)0.0139 (8)0.0110 (7)0.0016 (6)0.0033 (6)0.0031 (6)
C190.0145 (8)0.0101 (7)0.0110 (7)0.0000 (6)0.0041 (6)0.0012 (6)
C200.0136 (8)0.0107 (7)0.0119 (7)0.0002 (6)0.0046 (6)0.0010 (6)
C210.0098 (8)0.0163 (8)0.0172 (8)0.0018 (6)0.0022 (6)0.0066 (7)
C220.0143 (8)0.0181 (9)0.0189 (9)0.0026 (7)0.0037 (7)0.0054 (7)
C230.0133 (9)0.0177 (9)0.0289 (10)0.0022 (7)0.0058 (8)0.0080 (8)
C240.0135 (9)0.0243 (10)0.0304 (11)0.0028 (7)0.0008 (8)0.0153 (9)
C250.0191 (10)0.0304 (11)0.0195 (9)0.0001 (8)0.0022 (8)0.0086 (8)
C260.0166 (9)0.0223 (10)0.0183 (9)0.0026 (7)0.0017 (7)0.0042 (7)
C270.0133 (8)0.0150 (8)0.0133 (8)0.0014 (6)0.0052 (6)0.0044 (6)
C280.0191 (9)0.0222 (9)0.0146 (8)0.0009 (7)0.0046 (7)0.0039 (7)
C290.0311 (11)0.0298 (11)0.0134 (9)0.0056 (9)0.0088 (8)0.0067 (8)
C300.0301 (11)0.0296 (11)0.0247 (10)0.0064 (9)0.0185 (9)0.0128 (9)
C310.0195 (10)0.0246 (10)0.0286 (11)0.0022 (8)0.0131 (8)0.0100 (8)
C320.0146 (8)0.0186 (9)0.0175 (8)0.0008 (7)0.0060 (7)0.0055 (7)
C330.0143 (8)0.0134 (8)0.0129 (8)0.0046 (6)0.0044 (6)0.0026 (6)
C340.0139 (8)0.0209 (9)0.0164 (8)0.0018 (7)0.0028 (7)0.0011 (7)
C350.0166 (9)0.0372 (12)0.0198 (10)0.0113 (9)0.0009 (8)0.0061 (9)
C360.0334 (12)0.0360 (13)0.0270 (11)0.0237 (10)0.0111 (10)0.0165 (10)
C370.0405 (13)0.0191 (10)0.0302 (11)0.0145 (9)0.0172 (10)0.0145 (9)
C380.0224 (10)0.0153 (9)0.0237 (10)0.0041 (7)0.0101 (8)0.0071 (7)
C390.0126 (8)0.0150 (8)0.0132 (8)0.0006 (6)0.0053 (6)0.0024 (6)
C400.0187 (9)0.0161 (9)0.0174 (9)0.0014 (7)0.0057 (7)0.0039 (7)
C410.0202 (10)0.0245 (10)0.0192 (9)0.0047 (8)0.0050 (7)0.0074 (8)
C420.0158 (9)0.0350 (12)0.0155 (9)0.0047 (8)0.0062 (7)0.0031 (8)
C430.0170 (9)0.0262 (10)0.0190 (9)0.0008 (8)0.0091 (7)0.0025 (8)
C440.0169 (9)0.0168 (9)0.0185 (9)0.0003 (7)0.0072 (7)0.0008 (7)
N50.0156 (11)0.0128 (11)0.0148 (11)0.0011 (9)0.0049 (9)0.0010 (8)
C450.0286 (16)0.0188 (14)0.0221 (15)0.0014 (12)0.0118 (12)0.0023 (11)
C460.033 (4)0.037 (4)0.033 (3)0.004 (3)0.018 (3)0.001 (3)
C470.0197 (17)0.031 (2)0.046 (2)0.0026 (15)0.0043 (16)0.0115 (18)
C480.028 (3)0.027 (3)0.029 (2)0.003 (2)0.004 (2)0.002 (2)
C490.0253 (15)0.0172 (14)0.0170 (13)0.0031 (11)0.0031 (11)0.0020 (11)
N5A0.016 (2)0.017 (2)0.018 (2)0.0026 (17)0.0037 (17)0.0002 (16)
C45A0.024 (3)0.025 (3)0.016 (2)0.001 (2)0.005 (2)0.005 (2)
C46A0.034 (5)0.029 (6)0.028 (4)0.005 (4)0.014 (4)0.005 (4)
C47A0.033 (4)0.028 (4)0.040 (4)0.003 (3)0.016 (3)0.012 (3)
C48A0.011 (4)0.027 (6)0.037 (6)0.005 (4)0.001 (4)0.000 (4)
C49A0.021 (3)0.021 (3)0.028 (3)0.000 (2)0.005 (2)0.007 (2)
Fe20.01026 (11)0.01195 (11)0.01161 (11)0.00185 (9)0.00411 (9)0.00366 (9)
O20.0131 (6)0.0136 (6)0.0209 (7)0.0009 (5)0.0057 (5)0.0014 (5)
N60.0123 (7)0.0107 (6)0.0121 (7)0.0026 (5)0.0039 (5)0.0027 (5)
N70.0123 (7)0.0112 (7)0.0117 (7)0.0022 (5)0.0046 (5)0.0020 (5)
N80.0120 (7)0.0124 (7)0.0132 (7)0.0000 (5)0.0045 (5)0.0032 (5)
N90.0112 (7)0.0138 (7)0.0131 (7)0.0006 (5)0.0030 (5)0.0038 (5)
C500.0127 (8)0.0110 (7)0.0147 (8)0.0027 (6)0.0028 (6)0.0016 (6)
C510.0127 (8)0.0173 (9)0.0170 (8)0.0040 (7)0.0032 (7)0.0034 (7)
C520.0131 (8)0.0183 (9)0.0171 (8)0.0033 (7)0.0058 (7)0.0046 (7)
C530.0135 (8)0.0107 (7)0.0129 (8)0.0022 (6)0.0049 (6)0.0021 (6)
C540.0149 (8)0.0097 (7)0.0118 (7)0.0016 (6)0.0053 (6)0.0000 (6)
C550.0146 (8)0.0109 (7)0.0121 (7)0.0011 (6)0.0050 (6)0.0014 (6)
C560.0173 (9)0.0164 (8)0.0107 (7)0.0028 (7)0.0040 (6)0.0016 (6)
C570.0159 (8)0.0150 (8)0.0124 (8)0.0033 (7)0.0034 (6)0.0030 (6)
C580.0127 (8)0.0109 (7)0.0134 (8)0.0010 (6)0.0036 (6)0.0026 (6)
C590.0114 (8)0.0111 (7)0.0149 (8)0.0002 (6)0.0038 (6)0.0013 (6)
C600.0118 (8)0.0119 (8)0.0154 (8)0.0003 (6)0.0043 (6)0.0015 (6)
C610.0141 (8)0.0171 (9)0.0193 (9)0.0019 (7)0.0067 (7)0.0019 (7)
C620.0147 (8)0.0187 (9)0.0176 (8)0.0018 (7)0.0079 (7)0.0023 (7)
C630.0121 (8)0.0147 (8)0.0131 (8)0.0008 (6)0.0042 (6)0.0006 (6)
C640.0128 (8)0.0171 (8)0.0116 (8)0.0031 (6)0.0036 (6)0.0022 (6)
C650.0134 (8)0.0160 (8)0.0129 (8)0.0030 (6)0.0021 (6)0.0044 (6)
C660.0166 (9)0.0197 (9)0.0198 (9)0.0026 (7)0.0031 (7)0.0097 (7)
C670.0161 (9)0.0183 (9)0.0197 (9)0.0010 (7)0.0025 (7)0.0089 (7)
C680.0142 (8)0.0128 (8)0.0136 (8)0.0000 (6)0.0007 (6)0.0043 (6)
C690.0140 (8)0.0116 (8)0.0140 (8)0.0011 (6)0.0015 (6)0.0021 (6)
C700.0126 (8)0.0141 (8)0.0128 (8)0.0014 (6)0.0043 (6)0.0009 (6)
C710.0149 (8)0.0153 (8)0.0170 (8)0.0027 (7)0.0062 (7)0.0016 (7)
C720.0177 (9)0.0257 (10)0.0178 (9)0.0046 (8)0.0093 (7)0.0008 (7)
C730.0169 (9)0.0356 (12)0.0191 (9)0.0005 (8)0.0084 (7)0.0087 (8)
C740.0211 (10)0.0229 (10)0.0235 (10)0.0016 (8)0.0064 (8)0.0102 (8)
C750.0201 (9)0.0153 (8)0.0176 (9)0.0008 (7)0.0056 (7)0.0038 (7)
C760.0138 (8)0.0127 (8)0.0131 (8)0.0035 (6)0.0049 (6)0.0025 (6)
C770.0212 (9)0.0142 (8)0.0197 (9)0.0036 (7)0.0077 (7)0.0034 (7)
C780.0345 (12)0.0163 (9)0.0214 (10)0.0104 (8)0.0107 (9)0.0075 (7)
C790.0289 (11)0.0267 (11)0.0167 (9)0.0166 (9)0.0027 (8)0.0048 (8)
C800.0163 (9)0.0300 (11)0.0163 (9)0.0069 (8)0.0006 (7)0.0014 (8)
C810.0133 (8)0.0174 (9)0.0157 (8)0.0023 (7)0.0023 (7)0.0010 (7)
C820.0150 (8)0.0215 (9)0.0133 (8)0.0004 (7)0.0046 (7)0.0058 (7)
C830.0160 (9)0.0208 (9)0.0157 (8)0.0007 (7)0.0074 (7)0.0038 (7)
C840.0175 (9)0.0277 (11)0.0258 (10)0.0002 (8)0.0110 (8)0.0102 (8)
C850.0282 (12)0.0460 (14)0.0231 (11)0.0054 (10)0.0139 (9)0.0175 (10)
C860.0351 (13)0.0587 (17)0.0141 (10)0.0003 (12)0.0059 (9)0.0094 (10)
C870.0237 (11)0.0463 (14)0.0156 (9)0.0070 (10)0.0015 (8)0.0050 (9)
C880.0117 (8)0.0159 (8)0.0176 (8)0.0006 (6)0.0001 (7)0.0073 (7)
C890.0177 (9)0.0288 (11)0.0179 (9)0.0014 (8)0.0022 (7)0.0072 (8)
C900.0219 (11)0.0414 (14)0.0212 (10)0.0040 (10)0.0040 (8)0.0143 (9)
C910.0154 (10)0.0335 (12)0.0385 (13)0.0001 (9)0.0038 (9)0.0217 (10)
C920.0152 (9)0.0201 (10)0.0410 (13)0.0043 (8)0.0032 (9)0.0128 (9)
C930.0164 (9)0.0162 (9)0.0238 (10)0.0016 (7)0.0014 (7)0.0056 (7)
N100.0155 (11)0.0121 (11)0.0162 (11)0.0002 (9)0.0060 (9)0.0010 (8)
C980.0232 (15)0.0205 (14)0.0193 (14)0.0009 (12)0.0071 (11)0.0053 (11)
C970.024 (2)0.024 (3)0.033 (3)0.005 (2)0.0135 (18)0.001 (2)
C960.0176 (17)0.028 (2)0.041 (2)0.0044 (15)0.0035 (15)0.0058 (17)
C950.030 (4)0.021 (3)0.027 (3)0.000 (2)0.002 (2)0.000 (2)
C940.0262 (15)0.0184 (14)0.0172 (13)0.0036 (12)0.0029 (11)0.0022 (11)
N10A0.014 (2)0.016 (2)0.021 (2)0.0032 (17)0.0030 (17)0.0004 (17)
C94A0.023 (3)0.021 (3)0.024 (3)0.002 (2)0.005 (2)0.005 (2)
C95A0.020 (6)0.024 (5)0.040 (6)0.005 (4)0.003 (5)0.005 (4)
C96A0.030 (4)0.035 (4)0.045 (4)0.003 (3)0.013 (3)0.015 (3)
C97A0.011 (4)0.034 (6)0.043 (6)0.009 (4)0.011 (4)0.010 (4)
C98A0.027 (3)0.035 (3)0.020 (3)0.001 (3)0.007 (2)0.005 (2)
Sb10.01755 (6)0.01538 (6)0.02008 (6)0.00006 (5)0.00023 (5)0.00216 (5)
F10.0356 (8)0.0537 (10)0.0196 (7)0.0054 (7)0.0075 (6)0.0020 (6)
F20.0195 (6)0.0346 (8)0.0364 (8)0.0069 (6)0.0053 (6)0.0019 (6)
F30.0404 (9)0.0340 (8)0.0275 (7)0.0174 (7)0.0062 (6)0.0102 (6)
F40.0270 (7)0.0325 (8)0.0390 (8)0.0121 (6)0.0055 (6)0.0047 (6)
F50.0402 (9)0.0365 (9)0.0750 (13)0.0175 (7)0.0064 (9)0.0296 (9)
F60.0295 (7)0.0235 (6)0.0354 (7)0.0005 (5)0.0137 (6)0.0084 (6)
Sb20.01859 (6)0.01423 (6)0.01205 (5)0.00231 (4)0.00368 (4)0.00015 (4)
F70.0308 (8)0.0243 (7)0.0542 (10)0.0080 (6)0.0094 (7)0.0157 (7)
F80.0344 (8)0.0301 (7)0.0463 (9)0.0148 (6)0.0185 (7)0.0122 (7)
F90.0397 (9)0.0323 (8)0.0503 (10)0.0156 (7)0.0076 (7)0.0155 (7)
F100.0244 (7)0.0462 (9)0.0432 (9)0.0128 (6)0.0093 (6)0.0194 (7)
F110.0863 (14)0.0425 (9)0.0120 (6)0.0019 (9)0.0060 (7)0.0060 (6)
F120.0528 (10)0.0378 (8)0.0126 (6)0.0103 (7)0.0039 (6)0.0012 (5)
Cl3S0.0390 (3)0.0278 (3)0.0280 (3)0.0005 (2)0.0129 (2)0.0054 (2)
Cl4S0.0294 (3)0.0366 (3)0.0296 (3)0.0033 (2)0.0086 (2)0.0063 (2)
C2S0.0383 (14)0.0362 (13)0.0258 (11)0.0084 (11)0.0050 (10)0.0077 (10)
Cl5S0.0397 (4)0.0578 (5)0.0549 (5)0.0172 (3)0.0111 (3)0.0080 (4)
Cl6S0.0504 (5)0.0394 (4)0.1663 (12)0.0172 (4)0.0510 (6)0.0459 (6)
C3S0.0323 (13)0.0342 (14)0.0444 (15)0.0095 (11)0.0085 (11)0.0005 (11)
Cl1S0.0339 (3)0.0393 (3)0.0443 (4)0.0089 (3)0.0090 (3)0.0069 (3)
Cl2S0.0341 (4)0.0766 (6)0.0500 (4)0.0132 (4)0.0154 (3)0.0254 (4)
C1S0.0318 (14)0.0391 (15)0.0464 (16)0.0004 (11)0.0093 (12)0.0051 (12)
Cl7S0.0468 (4)0.0303 (3)0.0394 (3)0.0098 (3)0.0259 (3)0.0061 (2)
Cl8S0.0388 (3)0.0335 (3)0.0407 (3)0.0009 (3)0.0199 (3)0.0016 (3)
C4S0.0502 (18)0.0306 (14)0.0455 (16)0.0056 (12)0.0052 (13)0.0081 (12)
Geometric parameters (Å, º) top
Fe1—O11.9500 (14)N9—C651.385 (2)
Fe1—N32.0248 (15)C50—C691.401 (3)
Fe1—N22.0310 (15)C50—C511.434 (3)
Fe1—N12.0325 (15)C51—C521.361 (3)
Fe1—N42.0355 (15)C51—H510.95
O1—N5A1.294 (5)C52—C531.433 (3)
O1—N51.318 (3)C52—H520.95
N1—C11.383 (2)C53—C541.402 (2)
N1—C41.384 (2)C54—C551.395 (3)
N2—C61.382 (2)C54—C701.492 (2)
N2—C91.383 (2)C55—C561.437 (3)
N3—C141.383 (2)C56—C571.355 (3)
N3—C111.385 (2)C56—H560.95
N4—C161.376 (2)C57—C581.439 (2)
N4—C191.383 (2)C57—H570.95
C1—C201.400 (2)C58—C591.398 (2)
C1—C21.438 (3)C59—C601.398 (3)
C2—C31.359 (3)C59—C761.490 (3)
C2—H20.95C60—C611.433 (3)
C3—C41.436 (3)C61—C621.361 (3)
C3—H30.95C61—H610.95
C4—C51.397 (3)C62—C631.433 (3)
C5—C61.401 (3)C62—H620.95
C5—C211.491 (2)C63—C641.396 (3)
C6—C71.433 (3)C64—C651.396 (3)
C7—C81.355 (3)C64—C821.496 (3)
C7—H70.95C65—C661.431 (3)
C8—C91.436 (2)C66—C671.356 (3)
C8—H80.95C66—H660.95
C9—C101.398 (2)C67—C681.436 (3)
C10—C111.402 (2)C67—H670.95
C10—C271.492 (2)C68—C691.400 (3)
C11—C121.430 (3)C69—C881.493 (3)
C12—C131.358 (3)C70—C751.396 (3)
C12—H120.95C70—C711.398 (3)
C13—C141.434 (2)C71—C721.389 (3)
C13—H130.95C71—H710.95
C14—C151.398 (2)C72—C731.386 (3)
C15—C161.404 (2)C72—H720.95
C15—C331.490 (2)C73—C741.387 (3)
C16—C171.437 (2)C73—H730.95
C17—C181.353 (3)C74—C751.397 (3)
C17—H170.95C74—H740.95
C18—C191.438 (2)C75—H750.95
C18—H180.95C76—C811.398 (3)
C19—C201.398 (3)C76—C771.399 (3)
C20—C391.491 (2)C77—C781.390 (3)
C21—C261.396 (3)C77—H770.95
C21—C221.398 (3)C78—C791.390 (3)
C22—C231.392 (3)C78—H780.95
C22—H220.95C79—C801.382 (3)
C23—C241.384 (3)C79—H790.95
C23—H230.95C80—C811.393 (3)
C24—C251.388 (3)C80—H800.95
C24—H240.95C81—H810.95
C25—C261.393 (3)C82—C871.394 (3)
C25—H250.95C82—C831.395 (3)
C26—H260.95C83—C841.392 (3)
C27—C321.396 (3)C83—H830.95
C27—C281.400 (3)C84—C851.378 (3)
C28—C291.397 (3)C84—H840.95
C28—H280.95C85—C861.387 (4)
C29—C301.387 (3)C85—H850.95
C29—H290.95C86—C871.389 (3)
C30—C311.386 (3)C86—H860.95
C30—H300.95C87—H870.95
C31—C321.395 (3)C88—C931.394 (3)
C31—H310.95C88—C891.398 (3)
C32—H320.95C89—C901.387 (3)
C33—C381.396 (3)C89—H890.95
C33—C341.399 (3)C90—C911.388 (4)
C34—C351.388 (3)C90—H900.95
C34—H340.95C91—C921.387 (4)
C35—C361.382 (4)C91—H910.95
C35—H350.95C92—C931.390 (3)
C36—C371.389 (4)C92—H920.95
C36—H360.95C93—H930.95
C37—C381.396 (3)N10—C941.339 (4)
C37—H370.95N10—C981.353 (4)
C38—H380.95C98—C971.377 (10)
C39—C441.393 (3)C98—H980.95
C39—C401.397 (3)C97—C961.380 (8)
C40—C411.397 (3)C97—H970.95
C40—H400.95C96—C951.392 (9)
C41—C421.384 (3)C96—H960.95
C41—H410.95C95—C941.346 (12)
C42—C431.387 (3)C95—H950.95
C42—H420.95C94—H940.95
C43—C441.392 (3)N10A—C98A1.345 (7)
C43—H430.95N10A—C94A1.347 (7)
C44—H440.95C94A—C95A1.370 (14)
N5—C451.340 (4)C94A—H94A0.95
N5—C491.348 (4)C95A—C96A1.380 (14)
C45—C461.351 (11)C95A—H95A0.95
C45—H450.95C96A—C97A1.384 (14)
C46—C471.383 (9)C96A—H96A0.95
C46—H460.95C97A—C98A1.354 (15)
C47—C481.400 (10)C97A—H97A0.95
C47—H470.95C98A—H98A0.95
C48—C491.362 (12)Sb1—F21.8674 (13)
C48—H480.95Sb1—F61.8680 (13)
C49—H490.95Sb1—F31.8710 (14)
N5A—C49A1.344 (7)Sb1—F51.8737 (15)
N5A—C45A1.347 (7)Sb1—F11.8781 (14)
C45A—C46A1.357 (12)Sb1—F41.8784 (14)
C45A—H45A0.95Sb2—F111.8622 (14)
C46A—C47A1.377 (11)Sb2—F121.8652 (13)
C46A—H46A0.95Sb2—F71.8673 (13)
C47A—C48A1.385 (12)Sb2—F91.8688 (14)
C47A—H47A0.95Sb2—F101.8751 (14)
C48A—C49A1.370 (14)Sb2—F81.8754 (14)
C48A—H48A0.95Cl3S—C2S1.771 (3)
C49A—H49A0.95Cl4S—C2S1.754 (3)
Fe2—O21.9563 (14)C2S—H2SA0.99
Fe2—N82.0193 (16)C2S—H2SB0.99
Fe2—N62.0279 (15)Cl5S—C3S1.742 (3)
Fe2—N92.0357 (15)Cl6S—C3S1.740 (3)
Fe2—N72.0377 (15)C3S—H3SA0.99
O2—N10A1.314 (5)C3S—H3SB0.99
O2—N101.336 (3)Cl1S—C1S1.763 (3)
N6—C501.380 (2)Cl2S—C1S1.772 (3)
N6—C531.384 (2)C1S—H1SA0.99
N7—C581.381 (2)C1S—H1SB0.99
N7—C551.383 (2)Cl7S—C4S1.762 (3)
N8—C631.386 (2)Cl8S—C4S1.760 (3)
N8—C601.386 (2)C4S—H4SA0.99
N9—C681.384 (2)C4S—H4SB0.99
O1—Fe1—N396.65 (6)C52—C51—C50107.28 (17)
O1—Fe1—N2100.09 (6)C52—C51—H51126.4
N3—Fe1—N288.56 (6)C50—C51—H51126.4
O1—Fe1—N199.63 (6)C51—C52—C53107.17 (16)
N3—Fe1—N1163.71 (6)C51—C52—H52126.4
N2—Fe1—N187.93 (6)C53—C52—H52126.4
O1—Fe1—N4103.42 (6)N6—C53—C54125.50 (16)
N3—Fe1—N488.75 (6)N6—C53—C52109.65 (15)
N2—Fe1—N4156.49 (6)C54—C53—C52124.85 (17)
N1—Fe1—N488.15 (6)C55—C54—C53123.42 (16)
N5A—O1—Fe1124.3 (2)C55—C54—C70118.55 (16)
N5—O1—Fe1122.54 (14)C53—C54—C70118.01 (16)
C1—N1—C4106.07 (15)N7—C55—C54125.43 (16)
C1—N1—Fe1126.03 (12)N7—C55—C56109.65 (16)
C4—N1—Fe1124.94 (12)C54—C55—C56124.77 (16)
C6—N2—C9105.77 (14)C57—C56—C55107.51 (16)
C6—N2—Fe1127.08 (12)C57—C56—H56126.2
C9—N2—Fe1127.10 (12)C55—C56—H56126.2
C14—N3—C11106.01 (14)C56—C57—C58106.87 (16)
C14—N3—Fe1124.39 (12)C56—C57—H57126.6
C11—N3—Fe1126.11 (12)C58—C57—H57126.6
C16—N4—C19105.82 (14)N7—C58—C59125.69 (16)
C16—N4—Fe1126.01 (12)N7—C58—C57110.02 (15)
C19—N4—Fe1128.01 (12)C59—C58—C57124.28 (17)
N1—C1—C20125.57 (16)C58—C59—C60123.38 (17)
N1—C1—C2109.56 (16)C58—C59—C76117.24 (16)
C20—C1—C2124.83 (17)C60—C59—C76119.38 (16)
C3—C2—C1107.33 (16)N8—C60—C59124.84 (16)
C3—C2—H2126.3N8—C60—C61109.82 (16)
C1—C2—H2126.3C59—C60—C61125.19 (17)
C2—C3—C4107.16 (17)C62—C61—C60107.23 (17)
C2—C3—H3126.4C62—C61—H61126.4
C4—C3—H3126.4C60—C61—H61126.4
N1—C4—C5125.02 (17)C61—C62—C63107.21 (17)
N1—C4—C3109.71 (16)C61—C62—H62126.4
C5—C4—C3125.07 (17)C63—C62—H62126.4
C4—C5—C6123.10 (17)N8—C63—C64125.75 (17)
C4—C5—C21119.65 (16)N8—C63—C62109.89 (16)
C6—C5—C21117.24 (16)C64—C63—C62124.36 (17)
N2—C6—C5125.47 (16)C65—C64—C63123.74 (17)
N2—C6—C7110.06 (16)C65—C64—C82118.96 (16)
C5—C6—C7124.44 (17)C63—C64—C82117.30 (17)
C8—C7—C6106.95 (16)N9—C65—C64125.46 (17)
C8—C7—H7126.5N9—C65—C66109.84 (17)
C6—C7—H7126.5C64—C65—C66124.60 (17)
C7—C8—C9107.51 (16)C67—C66—C65107.31 (17)
C7—C8—H8126.2C67—C66—H66126.3
C9—C8—H8126.2C65—C66—H66126.3
N2—C9—C10125.89 (16)C66—C67—C68107.27 (17)
N2—C9—C8109.51 (15)C66—C67—H67126.4
C10—C9—C8124.50 (16)C68—C67—H67126.4
C9—C10—C11123.24 (16)N9—C68—C69125.50 (16)
C9—C10—C27117.55 (16)N9—C68—C67109.69 (16)
C11—C10—C27119.18 (16)C69—C68—C67124.78 (17)
N3—C11—C10125.04 (16)C68—C69—C50123.12 (17)
N3—C11—C12109.71 (15)C68—C69—C88118.21 (16)
C10—C11—C12125.24 (16)C50—C69—C88118.67 (17)
C13—C12—C11107.35 (16)C75—C70—C71118.91 (17)
C13—C12—H12126.3C75—C70—C54120.37 (16)
C11—C12—H12126.3C71—C70—C54120.72 (16)
C12—C13—C14107.28 (16)C72—C71—C70120.61 (18)
C12—C13—H13126.4C72—C71—H71119.7
C14—C13—H13126.4C70—C71—H71119.7
N3—C14—C15125.23 (16)C73—C72—C71120.18 (19)
N3—C14—C13109.59 (15)C73—C72—H72119.9
C15—C14—C13125.13 (17)C71—C72—H72119.9
C14—C15—C16123.59 (16)C72—C73—C74119.83 (19)
C14—C15—C33119.27 (16)C72—C73—H73120.1
C16—C15—C33117.13 (16)C74—C73—H73120.1
N4—C16—C15125.59 (16)C73—C74—C75120.28 (19)
N4—C16—C17110.20 (15)C73—C74—H74119.9
C15—C16—C17124.21 (16)C75—C74—H74119.9
C18—C17—C16106.84 (16)C70—C75—C74120.19 (18)
C18—C17—H17126.6C70—C75—H75119.9
C16—C17—H17126.6C74—C75—H75119.9
C17—C18—C19107.43 (16)C81—C76—C77118.96 (17)
C17—C18—H18126.3C81—C76—C59121.50 (17)
C19—C18—H18126.3C77—C76—C59119.53 (17)
N4—C19—C20125.38 (16)C78—C77—C76120.5 (2)
N4—C19—C18109.55 (16)C78—C77—H77119.7
C20—C19—C18124.89 (16)C76—C77—H77119.7
C19—C20—C1123.26 (16)C77—C78—C79120.1 (2)
C19—C20—C39118.61 (16)C77—C78—H78120.0
C1—C20—C39118.13 (16)C79—C78—H78120.0
C26—C21—C22118.64 (17)C80—C79—C78119.85 (19)
C26—C21—C5119.73 (17)C80—C79—H79120.1
C22—C21—C5121.61 (17)C78—C79—H79120.1
C23—C22—C21120.64 (19)C79—C80—C81120.5 (2)
C23—C22—H22119.7C79—C80—H80119.7
C21—C22—H22119.7C81—C80—H80119.7
C24—C23—C22120.0 (2)C80—C81—C76120.11 (19)
C24—C23—H23120.0C80—C81—H81119.9
C22—C23—H23120.0C76—C81—H81119.9
C23—C24—C25120.08 (19)C87—C82—C83118.50 (18)
C23—C24—H24120.0C87—C82—C64121.05 (18)
C25—C24—H24120.0C83—C82—C64120.44 (17)
C24—C25—C26120.0 (2)C84—C83—C82120.71 (19)
C24—C25—H25120.0C84—C83—H83119.6
C26—C25—H25120.0C82—C83—H83119.6
C25—C26—C21120.6 (2)C85—C84—C83120.3 (2)
C25—C26—H26119.7C85—C84—H84119.8
C21—C26—H26119.7C83—C84—H84119.8
C32—C27—C28118.94 (17)C84—C85—C86119.3 (2)
C32—C27—C10121.92 (16)C84—C85—H85120.3
C28—C27—C10119.13 (17)C86—C85—H85120.3
C29—C28—C27120.49 (19)C85—C86—C87120.7 (2)
C29—C28—H28119.8C85—C86—H86119.6
C27—C28—H28119.8C87—C86—H86119.6
C30—C29—C28119.9 (2)C86—C87—C82120.3 (2)
C30—C29—H29120.0C86—C87—H87119.8
C28—C29—H29120.0C82—C87—H87119.8
C31—C30—C29120.05 (19)C93—C88—C89118.77 (18)
C31—C30—H30120.0C93—C88—C69120.84 (17)
C29—C30—H30120.0C89—C88—C69120.39 (18)
C30—C31—C32120.3 (2)C90—C89—C88120.3 (2)
C30—C31—H31119.9C90—C89—H89119.8
C32—C31—H31119.9C88—C89—H89119.8
C31—C32—C27120.33 (19)C89—C90—C91120.4 (2)
C31—C32—H32119.8C89—C90—H90119.8
C27—C32—H32119.8C91—C90—H90119.8
C38—C33—C34119.20 (18)C92—C91—C90119.7 (2)
C38—C33—C15119.59 (17)C92—C91—H91120.1
C34—C33—C15121.21 (17)C90—C91—H91120.1
C35—C34—C33119.9 (2)C91—C92—C93120.0 (2)
C35—C34—H34120.0C91—C92—H92120.0
C33—C34—H34120.0C93—C92—H92120.0
C36—C35—C34120.8 (2)C92—C93—C88120.8 (2)
C36—C35—H35119.6C92—C93—H93119.6
C34—C35—H35119.6C88—C93—H93119.6
C35—C36—C37119.8 (2)O2—N10—C94119.7 (2)
C35—C36—H36120.1O2—N10—C98117.7 (2)
C37—C36—H36120.1C94—N10—C98122.7 (3)
C36—C37—C38119.9 (2)N10—C98—C97118.2 (4)
C36—C37—H37120.1N10—C98—H98120.9
C38—C37—H37120.1C97—C98—H98120.9
C33—C38—C37120.4 (2)C98—C97—C96120.6 (5)
C33—C38—H38119.8C98—C97—H97119.7
C37—C38—H38119.8C96—C97—H97119.7
C44—C39—C40118.91 (17)C97—C96—C95118.2 (6)
C44—C39—C20120.00 (16)C97—C96—H96120.9
C40—C39—C20121.09 (17)C95—C96—H96120.9
C39—C40—C41120.16 (19)C94—C95—C96120.6 (6)
C39—C40—H40119.9C94—C95—H95119.7
C41—C40—H40119.9C96—C95—H95119.7
C42—C41—C40120.37 (19)N10—C94—C95119.8 (4)
C42—C41—H41119.8N10—C94—H94120.1
C40—C41—H41119.8C95—C94—H94120.1
C41—C42—C43119.76 (18)O2—N10A—C98A117.6 (5)
C41—C42—H42120.1O2—N10A—C94A119.9 (4)
C43—C42—H42120.1C98A—N10A—C94A122.5 (5)
C42—C43—C44120.12 (19)N10A—C94A—C95A118.5 (7)
C42—C43—H43119.9N10A—C94A—H94A120.7
C44—C43—H43119.9C95A—C94A—H94A120.7
C43—C44—C39120.67 (19)C94A—C95A—C96A120.5 (10)
C43—C44—H44119.7C94A—C95A—H95A119.8
C39—C44—H44119.7C96A—C95A—H95A119.8
O1—N5—C45117.7 (2)C95A—C96A—C97A118.7 (9)
O1—N5—C49119.6 (2)C95A—C96A—H96A120.6
C45—N5—C49122.6 (3)C97A—C96A—H96A120.6
N5—C45—C46119.0 (4)C98A—C97A—C96A119.9 (10)
N5—C45—H45120.5C98A—C97A—H97A120.0
C46—C45—H45120.5C96A—C97A—H97A120.0
C45—C46—C47121.1 (7)N10A—C98A—C97A119.7 (8)
C45—C46—H46119.4N10A—C98A—H98A120.1
C47—C46—H46119.4C97A—C98A—H98A120.1
C46—C47—C48118.2 (6)F2—Sb1—F692.20 (6)
C46—C47—H47120.9F2—Sb1—F391.56 (6)
C48—C47—H47120.9F6—Sb1—F389.70 (7)
C49—C48—C47119.5 (6)F2—Sb1—F589.19 (7)
C49—C48—H48120.3F6—Sb1—F5178.39 (7)
C47—C48—H48120.3F3—Sb1—F591.09 (9)
N5—C49—C48119.5 (4)F2—Sb1—F190.25 (7)
N5—C49—H49120.2F6—Sb1—F189.41 (7)
C48—C49—H49120.2F3—Sb1—F1178.01 (7)
O1—N5A—C49A119.7 (4)F5—Sb1—F189.76 (8)
O1—N5A—C45A117.4 (4)F2—Sb1—F4177.79 (7)
C49A—N5A—C45A122.9 (5)F6—Sb1—F489.94 (7)
N5A—C45A—C46A118.8 (7)F3—Sb1—F489.01 (7)
N5A—C45A—H45A120.6F5—Sb1—F488.67 (8)
C46A—C45A—H45A120.6F1—Sb1—F489.20 (7)
C45A—C46A—C47A120.5 (9)F11—Sb2—F12178.95 (8)
C45A—C46A—H46A119.8F11—Sb2—F788.89 (8)
C47A—C46A—H46A119.8F12—Sb2—F790.82 (7)
C46A—C47A—C48A119.1 (9)F11—Sb2—F990.85 (8)
C46A—C47A—H47A120.5F12—Sb2—F989.42 (7)
C48A—C47A—H47A120.5F7—Sb2—F9179.13 (7)
C49A—C48A—C47A119.6 (9)F11—Sb2—F1088.92 (8)
C49A—C48A—H48A120.2F12—Sb2—F1090.06 (7)
C47A—C48A—H48A120.2F7—Sb2—F1088.75 (7)
N5A—C49A—C48A118.9 (7)F9—Sb2—F1090.41 (7)
N5A—C49A—H49A120.5F11—Sb2—F890.49 (8)
C48A—C49A—H49A120.5F12—Sb2—F890.51 (7)
O2—Fe2—N898.60 (6)F7—Sb2—F889.56 (7)
O2—Fe2—N697.66 (6)F9—Sb2—F891.28 (7)
N8—Fe2—N6163.73 (6)F10—Sb2—F8178.22 (7)
O2—Fe2—N9101.27 (6)Cl4S—C2S—Cl3S112.19 (14)
N8—Fe2—N988.83 (6)Cl4S—C2S—H2SA109.2
N6—Fe2—N988.31 (6)Cl3S—C2S—H2SA109.2
O2—Fe2—N7101.33 (6)Cl4S—C2S—H2SB109.2
N8—Fe2—N788.12 (6)Cl3S—C2S—H2SB109.2
N6—Fe2—N788.40 (6)H2SA—C2S—H2SB107.9
N9—Fe2—N7157.40 (6)Cl6S—C3S—Cl5S113.39 (17)
N10A—O2—Fe2121.7 (2)Cl6S—C3S—H3SA108.9
N10—O2—Fe2122.08 (13)Cl5S—C3S—H3SA108.9
C50—N6—C53106.14 (15)Cl6S—C3S—H3SB108.9
C50—N6—Fe2124.44 (12)Cl5S—C3S—H3SB108.9
C53—N6—Fe2125.67 (12)H3SA—C3S—H3SB107.7
C58—N7—C55105.78 (14)Cl1S—C1S—Cl2S111.83 (16)
C58—N7—Fe2126.53 (12)Cl1S—C1S—H1SA109.3
C55—N7—Fe2127.56 (12)Cl2S—C1S—H1SA109.3
C63—N8—C60105.74 (15)Cl1S—C1S—H1SB109.3
C63—N8—Fe2126.18 (12)Cl2S—C1S—H1SB109.3
C60—N8—Fe2125.55 (12)H1SA—C1S—H1SB107.9
C68—N9—C65105.80 (15)Cl8S—C4S—Cl7S113.00 (17)
C68—N9—Fe2126.64 (12)Cl8S—C4S—H4SA109.0
C65—N9—Fe2127.35 (12)Cl7S—C4S—H4SA109.0
N6—C50—C69125.69 (17)Cl8S—C4S—H4SB109.0
N6—C50—C51109.66 (16)Cl7S—C4S—H4SB109.0
C69—C50—C51124.58 (17)H4SA—C4S—H4SB107.8
C4—N1—C1—C20174.47 (17)C53—N6—C50—C69174.13 (18)
Fe1—N1—C1—C2024.4 (3)Fe2—N6—C50—C6926.7 (3)
C4—N1—C1—C23.4 (2)C53—N6—C50—C513.1 (2)
Fe1—N1—C1—C2157.81 (13)Fe2—N6—C50—C51156.02 (13)
N1—C1—C2—C31.3 (2)N6—C50—C51—C522.4 (2)
C20—C1—C2—C3176.52 (18)C69—C50—C51—C52174.86 (18)
C1—C2—C3—C41.2 (2)C50—C51—C52—C530.7 (2)
C1—N1—C4—C5170.92 (18)C50—N6—C53—C54176.38 (17)
Fe1—N1—C4—C527.6 (3)Fe2—N6—C53—C5424.8 (3)
C1—N1—C4—C34.1 (2)C50—N6—C53—C522.7 (2)
Fe1—N1—C4—C3157.31 (13)Fe2—N6—C53—C52156.14 (13)
C2—C3—C4—N13.4 (2)C51—C52—C53—N61.2 (2)
C2—C3—C4—C5171.67 (19)C51—C52—C53—C54177.86 (18)
N1—C4—C5—C64.1 (3)N6—C53—C54—C558.4 (3)
C3—C4—C5—C6178.44 (18)C52—C53—C54—C55172.62 (18)
N1—C4—C5—C21175.51 (17)N6—C53—C54—C70173.09 (17)
C3—C4—C5—C211.2 (3)C52—C53—C54—C705.9 (3)
C9—N2—C6—C5173.63 (18)C58—N7—C55—C54171.58 (17)
Fe1—N2—C6—C54.1 (3)Fe2—N7—C55—C544.4 (3)
C9—N2—C6—C74.2 (2)C58—N7—C55—C564.2 (2)
Fe1—N2—C6—C7178.11 (12)Fe2—N7—C55—C56179.78 (12)
C4—C5—C6—N212.7 (3)C53—C54—C55—N77.0 (3)
C21—C5—C6—N2167.67 (17)C70—C54—C55—N7171.48 (16)
C4—C5—C6—C7169.81 (18)C53—C54—C55—C56177.87 (17)
C21—C5—C6—C79.8 (3)C70—C54—C55—C563.7 (3)
N2—C6—C7—C82.3 (2)N7—C55—C56—C572.9 (2)
C5—C6—C7—C8175.52 (18)C54—C55—C56—C57172.86 (18)
C6—C7—C8—C90.5 (2)C55—C56—C57—C580.5 (2)
C6—N2—C9—C10171.94 (17)C55—N7—C58—C59174.59 (17)
Fe1—N2—C9—C105.8 (3)Fe2—N7—C58—C591.5 (3)
C6—N2—C9—C84.5 (2)C55—N7—C58—C573.9 (2)
Fe1—N2—C9—C8177.83 (12)Fe2—N7—C58—C57179.99 (12)
C7—C8—C9—N23.1 (2)C56—C57—C58—N72.2 (2)
C7—C8—C9—C10173.33 (18)C56—C57—C58—C59176.35 (18)
N2—C9—C10—C119.0 (3)N7—C58—C59—C6012.1 (3)
C8—C9—C10—C11175.11 (18)C57—C58—C59—C60169.62 (18)
N2—C9—C10—C27169.05 (17)N7—C58—C59—C76167.85 (17)
C8—C9—C10—C276.8 (3)C57—C58—C59—C7610.5 (3)
C14—N3—C11—C10176.53 (17)C63—N8—C60—C59172.27 (18)
Fe1—N3—C11—C1024.0 (3)Fe2—N8—C60—C5924.9 (3)
C14—N3—C11—C122.3 (2)C63—N8—C60—C613.4 (2)
Fe1—N3—C11—C12157.18 (13)Fe2—N8—C60—C61159.41 (13)
C9—C10—C11—N36.6 (3)C58—C59—C60—N81.8 (3)
C27—C10—C11—N3175.35 (16)C76—C59—C60—N8178.27 (17)
C9—C10—C11—C12174.72 (18)C58—C59—C60—C61176.81 (18)
C27—C10—C11—C123.3 (3)C76—C59—C60—C613.3 (3)
N3—C11—C12—C131.1 (2)N8—C60—C61—C623.0 (2)
C10—C11—C12—C13177.70 (18)C59—C60—C61—C62172.68 (18)
C11—C12—C13—C140.5 (2)C60—C61—C62—C631.3 (2)
C11—N3—C14—C15174.93 (17)C60—N8—C63—C64176.78 (18)
Fe1—N3—C14—C1525.1 (2)Fe2—N8—C63—C6420.6 (3)
C11—N3—C14—C132.6 (2)C60—N8—C63—C622.6 (2)
Fe1—N3—C14—C13157.34 (12)Fe2—N8—C63—C62160.06 (13)
C12—C13—C14—N32.0 (2)C61—C62—C63—N80.8 (2)
C12—C13—C14—C15175.58 (18)C61—C62—C63—C64178.56 (18)
N3—C14—C15—C161.3 (3)N8—C63—C64—C657.6 (3)
C13—C14—C15—C16178.43 (18)C62—C63—C64—C65173.09 (18)
N3—C14—C15—C33178.99 (16)N8—C63—C64—C82172.15 (17)
C13—C14—C15—C331.8 (3)C62—C63—C64—C827.1 (3)
C19—N4—C16—C15175.67 (17)C68—N9—C65—C64173.62 (18)
Fe1—N4—C16—C150.1 (3)Fe2—N9—C65—C641.4 (3)
C19—N4—C16—C173.4 (2)C68—N9—C65—C663.0 (2)
Fe1—N4—C16—C17179.11 (12)Fe2—N9—C65—C66178.02 (13)
C14—C15—C16—N412.2 (3)C63—C64—C65—N94.0 (3)
C33—C15—C16—N4167.51 (17)C82—C64—C65—N9176.28 (17)
C14—C15—C16—C17168.85 (18)C63—C64—C65—C66179.92 (19)
C33—C15—C16—C1711.4 (3)C82—C64—C65—C660.2 (3)
N4—C16—C17—C181.4 (2)N9—C65—C66—C672.1 (2)
C15—C16—C17—C18177.64 (17)C64—C65—C66—C67174.50 (19)
C16—C17—C18—C191.1 (2)C65—C66—C67—C680.4 (2)
C16—N4—C19—C20171.33 (17)C65—N9—C68—C69175.30 (18)
Fe1—N4—C19—C204.3 (3)Fe2—N9—C68—C690.2 (3)
C16—N4—C19—C184.03 (19)C65—N9—C68—C672.7 (2)
Fe1—N4—C19—C18179.66 (12)Fe2—N9—C68—C67177.81 (13)
C17—C18—C19—N43.3 (2)C66—C67—C68—N91.5 (2)
C17—C18—C19—C20172.13 (18)C66—C67—C68—C69176.59 (19)
N4—C19—C20—C15.1 (3)N9—C68—C69—C5010.1 (3)
C18—C19—C20—C1179.71 (17)C67—C68—C69—C50172.11 (18)
N4—C19—C20—C39175.05 (16)N9—C68—C69—C88169.53 (17)
C18—C19—C20—C390.4 (3)C67—C68—C69—C888.2 (3)
N1—C1—C20—C1910.0 (3)N6—C50—C69—C684.0 (3)
C2—C1—C20—C19172.46 (18)C51—C50—C69—C68179.12 (18)
N1—C1—C20—C39169.87 (17)N6—C50—C69—C88176.33 (17)
C2—C1—C20—C397.6 (3)C51—C50—C69—C880.6 (3)
C4—C5—C21—C26123.6 (2)C55—C54—C70—C7557.1 (2)
C6—C5—C21—C2656.7 (2)C53—C54—C70—C75121.5 (2)
C4—C5—C21—C2258.0 (3)C55—C54—C70—C71122.9 (2)
C6—C5—C21—C22121.7 (2)C53—C54—C70—C7158.6 (2)
C26—C21—C22—C230.4 (3)C75—C70—C71—C720.5 (3)
C5—C21—C22—C23178.83 (18)C54—C70—C71—C72179.60 (18)
C21—C22—C23—C240.1 (3)C70—C71—C72—C730.4 (3)
C22—C23—C24—C250.5 (3)C71—C72—C73—C740.1 (3)
C23—C24—C25—C260.7 (3)C72—C73—C74—C750.2 (3)
C24—C25—C26—C210.4 (3)C71—C70—C75—C740.2 (3)
C22—C21—C26—C250.2 (3)C54—C70—C75—C74179.85 (18)
C5—C21—C26—C25178.63 (19)C73—C74—C75—C700.1 (3)
C9—C10—C27—C32125.0 (2)C58—C59—C76—C81122.27 (19)
C11—C10—C27—C3256.9 (3)C60—C59—C76—C8157.8 (2)
C9—C10—C27—C2853.8 (2)C58—C59—C76—C7756.8 (2)
C11—C10—C27—C28124.3 (2)C60—C59—C76—C77123.2 (2)
C32—C27—C28—C290.8 (3)C81—C76—C77—C780.4 (3)
C10—C27—C28—C29177.97 (19)C59—C76—C77—C78178.71 (18)
C27—C28—C29—C300.6 (3)C76—C77—C78—C790.9 (3)
C28—C29—C30—C310.1 (3)C77—C78—C79—C800.3 (3)
C29—C30—C31—C320.5 (3)C78—C79—C80—C810.7 (3)
C30—C31—C32—C270.2 (3)C79—C80—C81—C761.2 (3)
C28—C27—C32—C310.5 (3)C77—C76—C81—C800.7 (3)
C10—C27—C32—C31178.32 (18)C59—C76—C81—C80179.70 (18)
C14—C15—C33—C38121.0 (2)C65—C64—C82—C8769.6 (3)
C16—C15—C33—C3858.7 (2)C63—C64—C82—C87110.6 (2)
C14—C15—C33—C3459.5 (2)C65—C64—C82—C83111.9 (2)
C16—C15—C33—C34120.7 (2)C63—C64—C82—C8367.9 (3)
C38—C33—C34—C350.2 (3)C87—C82—C83—C842.8 (3)
C15—C33—C34—C35179.62 (18)C64—C82—C83—C84178.73 (19)
C33—C34—C35—C360.2 (3)C82—C83—C84—C851.9 (3)
C34—C35—C36—C370.1 (3)C83—C84—C85—C860.4 (4)
C35—C36—C37—C380.1 (3)C84—C85—C86—C871.6 (4)
C34—C33—C38—C370.2 (3)C85—C86—C87—C820.7 (4)
C15—C33—C38—C37179.64 (19)C83—C82—C87—C861.5 (4)
C36—C37—C38—C330.2 (3)C64—C82—C87—C86180.0 (2)
C19—C20—C39—C44122.2 (2)C68—C69—C88—C93122.5 (2)
C1—C20—C39—C4457.7 (2)C50—C69—C88—C9357.8 (3)
C19—C20—C39—C4057.3 (2)C68—C69—C88—C8957.9 (3)
C1—C20—C39—C40122.8 (2)C50—C69—C88—C89121.8 (2)
C44—C39—C40—C410.3 (3)C93—C88—C89—C900.4 (3)
C20—C39—C40—C41179.23 (18)C69—C88—C89—C90179.16 (19)
C39—C40—C41—C420.0 (3)C88—C89—C90—C910.1 (3)
C40—C41—C42—C430.5 (3)C89—C90—C91—C920.2 (3)
C41—C42—C43—C440.7 (3)C90—C91—C92—C930.1 (3)
C42—C43—C44—C390.3 (3)C91—C92—C93—C880.6 (3)
C40—C39—C44—C430.2 (3)C89—C88—C93—C920.7 (3)
C20—C39—C44—C43179.37 (18)C69—C88—C93—C92178.84 (19)
N5A—O1—N5—C4598.6 (3)N10A—O2—N10—C9496.1 (3)
Fe1—O1—N5—C4591.5 (3)Fe2—O2—N10—C9488.2 (3)
N5A—O1—N5—C4979.3 (3)N10A—O2—N10—C9882.2 (4)
Fe1—O1—N5—C4990.6 (3)Fe2—O2—N10—C9893.5 (3)
O1—N5—C45—C46178.7 (5)O2—N10—C98—C97179.1 (5)
C49—N5—C45—C460.9 (7)C94—N10—C98—C970.8 (6)
N5—C45—C46—C470.6 (11)N10—C98—C97—C960.1 (10)
C45—C46—C47—C480.2 (13)C98—C97—C96—C950.6 (12)
C46—C47—C48—C490.1 (12)C97—C96—C95—C940.4 (13)
O1—N5—C49—C48178.6 (5)O2—N10—C94—C95179.3 (6)
C45—N5—C49—C480.8 (6)C98—N10—C94—C951.1 (7)
C47—C48—C49—N50.4 (10)C96—C95—C94—N100.5 (12)
N5—O1—N5A—C49A99.4 (5)N10—O2—N10A—C98A94.3 (5)
Fe1—O1—N5A—C49A90.9 (5)Fe2—O2—N10A—C98A90.0 (5)
N5—O1—N5A—C45A81.3 (5)N10—O2—N10A—C94A84.1 (5)
Fe1—O1—N5A—C45A88.4 (5)Fe2—O2—N10A—C94A91.6 (5)
O1—N5A—C45A—C46A178.4 (12)O2—N10A—C94A—C95A178.5 (13)
C49A—N5A—C45A—C46A0.9 (14)C98A—N10A—C94A—C95A0.2 (15)
N5A—C45A—C46A—C47A0 (2)N10A—C94A—C95A—C96A0 (3)
C45A—C46A—C47A—C48A1 (3)C94A—C95A—C96A—C97A2 (3)
C46A—C47A—C48A—C49A3 (3)C95A—C96A—C97A—C98A4 (3)
O1—N5A—C49A—C48A176.0 (14)O2—N10A—C98A—C97A179.4 (11)
C45A—N5A—C49A—C48A3.3 (16)C94A—N10A—C98A—C97A2.3 (14)
C47A—C48A—C49A—N5A4 (3)C96A—C97A—C98A—N10A4 (2)
 

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