X-ray electron density analysis of chemical bonding in permanent magnet Nd2Fe14B

Vosegaard, E.S.; Svane, J.; Brummerstedt Iversen, B.

doi:10.1107/S2052252525007602

research papers

IUCrJ

Volume 12| Part 6| November 2025| Pages 658-669

ISSN: 2052-2525

https://doi.org/10.1107/S2052252525007602

MATERIALS | COMPUTATION

Open

access

X-ray electron density analysis of chemical bonding in permanent magnet Nd₂Fe₁₄B

Emilie Skytte Vosegaard,^a Jacob Svane ^a and Bo Brummerstedt Iversen ^a ^*

^aCenter for Integrated Materials Research, Department of Chemistry and iNANO, Aarhus University, Langelandsgade 140, 8000 Aarhus, Denmark
^*Correspondence e-mail: [email protected]

Edited by A. Fitch, ESRF, France (Received 12 May 2025; accepted 25 August 2025; online 29 September 2025)

Chemical bonding determines the intrinsic properties of materials, but despite the super-strong metallic magnet Nd₂Fe₁₄B being a vital compound in modern life, the local chemical environment is not well understood. Nd₂Fe₁₄B has a very complex crystal structure with six independent Fe sites, two independent Nd sites and one B site, which in concert are responsible for the extremely high magnetic moment. Dense inorganic materials with excellent crystal quality and heavy atoms represent a strong challenge to X-ray charge density analysis, and indeed Nd₂Fe₁₄B has a mere suitability factor of 0.02 compared with 3–5 for typical organic molecular crystals. Here, we report high-energy (λ = 0.2482 Å) 25 K single-crystal synchrotron X-ray diffraction data suitable for multipole modelling of the X-ray charge density. The X-ray electron density shows local anisotropy in the bonding environment of the Fe atoms, and topological analysis quantifies that the Nd atoms are positive (∼+1), one Fe atom and B are negative (−1.7 and −0.44, respectively), and the remaining Fe atoms are close to neutral (±0.1). The d orbitals of all Fe atoms are close to being evenly populated, and bonding analysis establishes a multidirectional `metal-like' framework. It is found that a single Fe atom is crucial for the 3D framework of the magnetic structure. Through structural refinement of synchrotron single-crystal X-ray diffraction data at 25 K, 100 K, 200 K and 300 K, anisotropic displacement parameters are obtained, and the Debye temperature is estimated to be 345–383 K.

Keywords: X-ray electron density; magnetism; synchrotron single-crystal X-ray diffraction; inorganic materials.

CCDC references: 2485375; 2485376; 2485377; 2485378

1. Introduction

Magnets are omnipresent in modern society from engines to electronics and much in between. The discovery of the super-strong magnet Nd₂Fe₁₄B in 1982 revolutionized magnetic research (Croat et al., 1984 ; Sagawa et al., 1984 ), and still today it has the highest known energy product. It is produced on a large scale and applications span from windmills to electrical cars – it is an essential material for the green transition (Hioki, 2021 ; Wu et al., 2018 ). Following the discovery, the crystal structure was established by single-crystal X-ray diffraction (SCXRD) in 1984 (Shoemaker et al.; 1984 ), but since then research has largely focused on technological applications and less on understanding the complex atomic structure fundamentally responsible for the outstanding properties. It is striking that no studies so far have concerned the basic electronic structure of the material. It is the nature of the chemical bonding between atoms that induces the specific properties of a material, but for Nd₂Fe₁₄B there is an absence of the chemical bonding analysis which otherwise often drives modern materials development. The reasons for this knowledge gap are probably many, but one is the complexity of the crystal structure where the unit cell contains 68 open-shell atoms making accurate theoretical modelling extremely challenging due to numerous closely spaced energy states. At this point there is limited insight into the fundamental chemical interactions and atomic properties of Nd₂Fe₁₄B.

The electronic structure of a crystalline material can be obtained theoretically, e.g. through periodic density functional theory calculations (Gu & Ching, 1987 ), and experimentally the crystal electron density can be determined from modelling of very accurate high-resolution X-ray diffraction data (Stokkebro Schmøkel, Overgaard & Brummerstedt Iversen, 2013 ). For X-ray diffraction the dense heavy atom nature leads to substantial absorption and extinction effects in the data, but such challenges may be overcome using high-energy synchrotron radiation and small crystal specimens coupled with very low temperature measuring conditions (Tolborg & Iversen, 2019 ). Helium cooling allows data to be recorded to very high resolution due to limited thermal damping of the high-order intensity. High-order data are vital for separating valence electron effects from thermal motion effects (Iversen et al., 1999 ). However, the more fundamental challenge is that the scattering signal from the relatively few valence electrons is very weak compared with the signal from the electron-rich atomic cores. This puts strong demands on the accuracy of the data if the chemical bonding (valence electrons) is to be studied. The suitability factor quantifies the ratio between valence electrons and core electrons, and for typical organic molecular crystals it has a value of 3–5 (Stevens & Coppens, 1976 ). For extended inorganic solids previously studied by X-ray electron density analysis such as TiS₂ (Kasai et al., 2018 ), CoSb₃ (Stokkebro Schmøkel, Bjerg et al., 2013 ), FeSb₂ (Grønbech et al., 2020 ) and ZnSb (Grønbech et al., 2024 ) it is 0.01–0.1, whereas for Nd₂Fe₁₄B the suitability has a value of 0.02. The crystal complexity and heavy-atom nature of Nd₂Fe₁₄B possibly makes this the most difficult X-ray electron density study so far. To succeed we first embarked on synthesis of very high quality single crystals using the Czochralski technique, and then collected X-ray diffraction data at 25 K using high-energy X-rays from the SPring8 synchrotron in Japan.

2. Experimental

2.1. Synthesis

For growth, a 17.4 g sample composed of 51 at% Nd, 44 at% Fe and 5 at% B (Susner et al., 2017 ) was loaded into a pyrolytic BN crucible which was placed in a graphite susceptor. Before loading the BN crucible, the oxide layer which had formed on top of the Nd was scratched off. The graphite susceptor was placed in a copper coil with five windings which was placed in an ADL-type induction furnace. The furnace was evacuated to ∼2 × 10⁻² mbar and filled with He to ambient pressure five times before being pressurized to 200 psi with He. The samples were heated to ∼1200°C and left to homogenize for 30 min after melting to ensure an even distribution of all elements throughout the melt. The crucible was rotated at 1.5 rpm to give a better heat distribution throughout the melt. After homogenization a tungsten wire was lowered into the melt and a Czochralski pull was begun with a pulling rate of ∼8 mm h⁻¹. The growth was carried out and a rod with a length of ∼3 cm was obtained. During the growth, some impurity was observed to be present on top of the melt. This impurity is believed to originate from some oxidation of Nd before the inert atmosphere was established; the impurities were not believed to have affected the growth as rotation of the crucible ensured that the impurities were pushed towards the crucible edge. The rod was removed from the furnace and submerged in oil in order to avoid oxidation of the grown crystal. Submersion in oil was chosen as some light coloration was observed on the outside of the crystal. It is unknown whether this coloration arose from some of the impurities observed on the melt during growth or from oxidation of the rod after exposure to ambient air. To obtain a crystal for SCXRD measurements, the rod was snapped in two pieces. A sharp razor was used to apply pressure to the newly exposed surface to scrape off crystallites. The crystallites were transferred to a glass slide and covered in oil to avoid oxidation.

2.2. SCXRD measurements

Data were measured on a 25 µm × 60 µm × 130 µm crystal at SPring-8 at the BL02B1 beamline using a wavelength of 0.2482 Å. Datasets were collected at 300 K, 200 K, 100 K and 25 K using liquid N₂/He cryostats to control the temperature. The beamline is equipped with a quarter χ goniometer and a Pilatus3 X 1M CdTe detector (Krause et al., 2020 ). For the 300 K, 200 K and 100 K data, three 180° ω scans were collected at χ values of 0°, 25° and 45° for a 2θ value of 0°. For the 300 K dataset an exposure time of 0.5 s/frame was used while for the 200 K and 100 K an exposure time of 0.25 s was used. A scan width of 0.1°/frame was used resulting in a total of 5400 frames collected for each of the three temperatures. A low-angle 25 K dataset was collected with the same strategy as the 200 K and 100 K datasets, with an additional full 180° ω scan in the χ = 0° setting (1800 extra frames) and the first 90° of the ω scan for χ = 25° (900 frames). To obtain a higher resolution a high-angle dataset was collected at 25 K with χ values of 0°, 25° and 45° and a 2θ value of 20°, resulting in a total of 13500 frames collected at 25 K. Data obtained from SPring8 were converted to Bruker format using the Pilatus3 frame conversion software developed by Krause (https://github.com/LennardKrause/). Data reduction was performed in the APEX5 GUI for the program SAINT (Bruker, 2019 ) with the recurrence background setting. SADABS (Krause et al., 2015 ) was used for scaling and absorption correction (μ = 4.3, μr = 0.15) of the integrated data. The isotropic absorption correction factor, μr, is calculated from the tabulated linear absorption coefficient, μ = 4.3 mm⁻¹ [calculated as an average of the FPRIME and BRENNAN values from WinGX (Farrugia, 2012 )] and a projected isotropic radius (r = 0.035 mm⁻¹) estimated by equating the crystal block volume to the volume of a sphere. Two datasets were obtained for low- and high-angle data at 25 K. The SORTAV (Blessing, 1997 ) program was used for merging the two datasets, as well as rejection of outliers, merging of the equivalent reflections and to obtain estimates of their uncertainties. Reflections with d-spacing higher than d_max = 4 Å (sin θ/λ_min = 0.125 Å⁻¹) were rejected, due to only partial detection, as they were hidden by the beam stop shadow or hit spaces between detector panels [in total 6 reflections: (101), (110), (002), (111), (200) and (112)]. An initial estimate of the resolution limit was d_min = 0.27 Å (sin θ/λ_max = 1.85 Å⁻¹) since significant reflections were available to this limit, but the resolution was later reduced to d_min = 0.33 Å (sin θ/λ_max = 1.5 Å⁻¹) for better reflection statistics. For the datasets at 100 K, 200 K and 300 K all reflections until a resolution of d_min = 0.4 Å (sin θ/λ_max = 1.25 Å⁻¹) were used.

2.3. Structure solution and IAM refinement

The structure was solved and refined using SHELXT (Sheldrick, 2015a ) and SHELXL (Sheldrick, 2008 ; Sheldrick, 2015b ) in Olex2 (Dolomanov et al., 2009 ). The independent atom model (IAM) structure included free refinement of atomic coordinates and anisotropic atomic displacement parameters (ADPs), up to nine parameters per atom (x, y, z and six U_ij ADPs) when allowed by the site symmetry. All occupancies refined to 1 within ±0.001 and were fixed to 1.0. Crystallographic information is given in Table 1.

Table 1
Crystallographic information for Nd₂Fe₁₄B in the tetragonal space group P4₂/mnm with Z = 4

Values for the 25 K dataset are given for the MM from XD2016 (Volkov et al., 2016), while the others are for the IAM in Olex2 (Dolomanov et al., 2009). The definition of parameters varies slightly and should therefore not be compared between programs.

	Temperature (K)
	25	100	200	300
a, c (Å)	8.8128 (2), 12.1904(3)	8.8135 (2), 12.1933 (3)	8.81530 (14),† 12.2028 (2)	8.8143 (2),† 12.2117 (2)
V (Å³)	946.77 (5)	947.15 (5)	948.27 (3)	948.75 (5)
Measured, independent reflections	371711, 7099	143660, 4151	143509, 4167	142676, 4168
R_int, multiplicity, completeness (%)	0.046, 42.4, 99.9	0.042, 34.5, 100.0	0.047, 34.4, 100.0	0.037, 34.2, 100.0
R(F²), wR(F²), GooF	0.014, 0.030, 1.00	0.009, 0.021, 1.12	0.009, 0.022, 1.07	0.008, 0.020, 1.13
Δρ_max, Δρ_min (e Å⁻³)	1.25, −2.13	0.88, −2.50	0.75, −2.31	0.62, −1.75

†The minute reduction observed for the a lattice parameter from 200 K to 300 K is attributed to the relatively lower experimental precision in unit-cell determination by SCXRD.

2.4. Multipole modelling

For electron density analysis a multipole model (MM) was refined in XD2016 (Volkov et al., 2016 ) against the merged 25 K dataset using the Volkov & Macchi (unpublished work) databank for radial functions. Only the valence electrons were allowed to deform in the multipoles, so the following choice of valence was made: the outermost s and f electrons (6s²4f⁴) were considered valence for Nd, for Fe the two 4s electrons were given a separate monopole and κ, and the six 3d electrons were allowed to deform, while the 2s and 2p electrons were considered valence for B. The lanthanides are usually found in their +III oxidation state, but since no obvious charge count for the remaining ions would balance this, all atoms were kept neutral in the initial model. All symmetry-allowed multipoles up to the hexadecapole level (l_max = 4) were allowed to refine along with atomic coordinates and anisotropic ADPs. A test for anharmonic motion on Nd and Fe was performed, but due to low significance, high correlation with harmonic vibrational parameters (>80%) and no improvement in quality parameters it was deemed irrelevant for the model. For a better description of Nd, a separate κ and a dipole were refined for the outermost orbitals of the Nd core, specifically the diffuse 4d¹⁰ and 5s²5p⁶ (see the supporting information). In the final model, the κ parameters were fixed and the scale factor was manually optimized (reduced by ∼0.2%) (Meindl & Henn, 2008 ), accounting for an insufficient correction for absorption and/or anomalous dispersion correction of the Nd atoms (Meurer et al., 2024 ). Attempts to model the 4f electrons on Nd explicitly using multipoles up to the l_max = 6 level in Jana2020 (Petříček et al., 2023 ) gave no improvements to the model, so the XD2016 l_max = 4 model was used for further analysis (see discussion in the supporting information).

The κ values were 1.049/1.026 for the Nd valence/core, 1.046/1.006 for Fe 3d/4s valence and 0.990 for B. The largest correlation coefficient between parameters was 0.80 between the core and valence dipole on Nd. The highest peaks (1.25 e Å⁻³ and 1.08 e Å⁻³) and deepest holes (−2.13 e Å⁻³ and −1.17 e Å⁻³) in the residual density were found at a distance less than 0.5 Å from Nd1 and Nd2, respectively, suggesting an incomplete description of the density in the vicinity of the Nd atoms. The largest residuals on Fe atoms are 0.70 e Å⁻³ 0.5 Å from Fe6 and −1.04 e Å⁻³ 0.5 Å from Fe4. Fig. 1(a) shows a systematic narrowing of the fractal dimension plot when comparing the IAM and MM. The normal probability plot in Fig. 1(b) shows no systematic changes, while the F²_obs/F²_calc plot in Fig. 1(c) shows improvements for the low-angle reflections (sin θ/λ < 0.4 Å⁻¹), as expected for a better description of the valence deformation in the MM.

Figure 1
(a) Fractal dimension plot, (b) normal probability plot [δR = (F²_obs − F²_calc)/σ(F²)], and (c) F²_obs/F²_calc plot for the MM (red) and IAM (grey) of Nd₂Fe₁₄B.

From the residual density maps of the IAM [Figs. 2(a) and 2(c)] and MM [Figs. 2(b) and 2(d)] in the (001) and (110) planes in Fig. 2, it is apparent that the residuals near the atomic sites significantly improve in the MM. The residual density provides the discrepancy between the observed and modelled density, and the improvement is seen by a pronounced reduction in the extent, as well as height and depth of the residuals (number of contour lines) in the vicinity of atomic centres. For example, a deep hole is placed near Nd1, seen as an excessive number of negative (red) contours in the IAM [Fig. 2(a)], a feature which is much shallower in the MM [Fig. 2(b)]. Similarly, a positive (blue) feature near Nd2 in the IAM [three contours in Fig. 2(a)] is almost eliminated in the MM [one contour in Fig. 2(b)], while also the extent and depth of the negative (red) contours are significantly reduced. The same is seen for the Fe atoms in Figs. 2(c)–2(d), where e.g. Fe3 shows a shift from five red contours in the IAM to only two red contour lines in the MM, and the positive–negative–positive feature at Fe4 in the IAM is eliminated to only exhibit reduced negative residuals in the MM. Importantly, the MM allows for extraction of the electron density for analysis.

Figure 2
Residual density maps of Nd₂Fe₁₄B in the (a)–(b) (001) and (c)–(d) (110) planes of the unit cell. (a) and (c) show the IAM, and (b) and (d) show the MM. The resolution is truncated at 0.7 Å⁻¹ to emphasize valence scattering. Positive (blue), negative (red) and zero (black) contours are shown at the 0.1 e Å⁻³ level.

3. Results and discussion

3.1. Structure and ADPs

Nd₂Fe₁₄B (M = 1081 g mol⁻¹) crystallizes in the tetragonal space group P4₂/mnm, with unit-cell parameters a = 8.8143 (2) Å and c = 12.2117 (2) Å at 300 K, and four formula units in the unit cell. Note that a spin-reorientation phase transition happens at 135 K resulting in a monoclinic magnetic space group Cm to account for a 37° tilted magnetic moment. Here we report the structure at four temperatures (25 K, 100 K, 200 K and 300 K) of a non-magnetized sample below the Curie temperature of 585 K (Sagawa et al., 1984). In this 275 K temperature range the unit cell shows linear, though minute, changes of less than 1% increase in volume, and linear expansion coefficients of 0.8 (5) × 10⁻⁶ K⁻¹ and 6.6 (7) × 10⁻⁶ K⁻¹ along the a and c directions, respectively. This is consistent with Herbst et al. (1985 ) observing significant unit-cell changes only above the Curie temperature.

The asymmetric unit contains nine atoms: Nd1 (Wyckoff site: 4f), Nd2 (4g), Fe1 (4e), Fe2 (4c), Fe3 (8j), Fe4 (8j), Fe5 (16k), Fe6 (16k) and B1 (4f). The reported unit cell and atomic positions (Table 2) are consistent with Herbst et al. (1984 ) (a = 8.80 Å, c = 12.19 Å) and Shoemaker et al. (1984) [a = 8.804 (5) Å and c = 12.205 (5) Å]. Atomic positions are in excellent agreement with Shoemaker et al. (1984) for Nd and Fe differing only on the fourth decimal, while B coordinates differ by 0.002.

Table 2
Atomic positions and B_eq at 300 K

Coordinates are reported for positions equivalent with Table 1 in Shoemaker et al. (1984) and B_eq is derived from U_ij as B_eq = 8π²U_eq, where U_eq = (U₁₁ + U₂₂ + U₃₃)/3 for an easier comparison. Unit-cell transformation: rotation: (0, 1, 0; −1, 0, 0; 0, 0, 1) and translation: (0, 0, 1/2).

	x, y, z	B_eq (Å²)
Nd1	0.14309 (2), 0.14309 (2), 0.00000	0.5266 (8)
Nd2	0.72978 (2), 0.27022 (2), 0.00000	0.5140 (8)
Fe1	0.00000, 0.00000, 0.38499 (2)	0.4358 (8)
Fe2	0.00000, 0.50000, 0.000000	0.4911 (8)
Fe3	0.40196 (2), 0.40196 (2), 0.29525 (2)	0.5085 (8)
Fe4	0.18254 (2), 0.18254 (2), 0.25424 (2)	0.5132 (8)
Fe5	0.72459 (2), 0.06700 (2), 0.37236 (2)	0.4887 (8)
Fe6	0.46308 (2), 0.13995 (2), 0.32395 (2)	0.4564 (8)
B1	0.37563 (7), 0.37563 (7), 0.00000	0.658 (7)

Of the 31 entries for Nd₂Fe₁₄B with the P4₂/mnm space group at 300 K in the ICSD, only four report isotropic (B_iso) or anisotropic (B_ij or B_eq) vibrational parameters that are different to B_iso = 1. B_eq's for the structure presented here can be seen in Table 2, and Fig. 3 shows a comparison of the reported ADPs for Nd₂Fe₁₄B in the ICSD. Shoemaker et al. (1984) refined separate B_ij's for all Nd and Fe, and B_iso for B, with the same relative behaviour as the present study, while slightly overestimating the vibrations (on average 10% for Nd and Fe, and >100% for B). Herbst et al. (1985) refined one common B_iso for Nd and Fe, and one for B, overestimating the vibrations for all atoms, while Isnard et al. (1995 ) underestimated the vibrations of Nd and Fe by refining one B_iso for each type of atom, and fixed B_iso = 1.2 Å² for B. Liao et al. (1993 ) refined B_iso's for all atoms, but gave no uncertainties for the parameters. In general, the B vibrations are heavily overestimated by a factor of 2–3.

Figure 3
Isotropic or equivalent vibrational parameters (B_iso/eq) as reported by Liao et al. (1993

) (ICSD code 41393), Herbst et al. (1985

) (ICSD code 44294), Shoemaker et al. (1984

) (ICSD code 48143), Isnard et al. (1995

) (ICSD code 80971) and the 300 K structure in this study. The dotted grey line shows the commonly used B_iso = 1.0 line.

The evolution of vibrational parameters (U_ij) from 25 K to 300 K for each atom in the asymmetric unit can be seen in Fig. 4 along with calculated values for U_eq. The Debye temperature (θ_D) for each atom was calculated from the integral form of the Debye model fitted against U_eq data points from 25 K to 300 K (Willis & Pryor, 1975 ), as

$[U_{\rm eq} = {{3{\hbar ^2}T} \over {m{k_{\rm B}}\theta_{\rm D}^2}}\left({{T \over {\theta_{\rm D}}}\mathop \int \nolimits_0^{{\theta_{\rm D}}/T} {x \over {{e^x} - 1}}{\rm d}x + {{{\theta_{\rm D}}} \over {4T}}} \right) + d^2,]$

where ℏ is 1/2π times the Plank constant; k_B is the Boltzman's constant; and m represents the atomic masses of 144.242 g mol⁻¹, 55.845 g mol⁻¹ and 10.811 g mol⁻¹ for Nd, Fe and B, respectively. d² is a term to describe the potential static disorder components of the ADP (Bentien et al., 2005 ). Nd shows the lowest Debye temperature of ∼220 K. The average value for Fe is 375 K, while B has a much higher Debye temperature than the other atoms of 752 (11) K, as expected due to tighter bonding and a more rigid local framework surrounding B.

Figure 4
Vibrational parameters (U_ij) for the nine atoms in the asymmetric unit. The full lines show U_eq while the shaded lines show vibrations along each of the principal axes of the ellipsoid. The dotted black line is the model fit to the 25–300 K U_eq data points. Some directions are restricted by the site symmetry. Debye temperatures in Kelvin are given for each atom.

Fits to individual atom ADPs is not the intended use of the Debye model developed for a monoatomic cubic lattice, but still provides some insights into the thermal behaviour of each atom in the material (Willis & Pryor, 1975; Bentien et al., 2005). For a polyatomic solid there is no straightforward way of calculating the material's Debye temperature, but two attempts have been made here. Values of 345 (2) K and 383 (3) K are obtained from (1) the average of the mass-weighted U_eq's and (2) the average of the Debye temperatures. The values determined from the ADPs are somewhat lower than the Debye temperature reported from heat capacity measurements of 418 (12) K (Morishita et al., 2020 ).

3.2. Extended structure/bonding features/frameworks

The unit cell, seen in Fig. 5, consists of alternating Fe and Nd/B layers. The description of the structure given here is inspired by the interpretation by others (Herbst et al., 1985; Grin et al., 2007 ). B1 forms distorted trigonal prisms with Fe1 and Fe5 in the vertices [green polyhedra in Fig. 5(a)]. Fe1/Fe3/Fe5/Fe6 form a triangular-hexagonal layer at z ≃ 1/3 (thickness in z < 0.1) with bond lengths of approximately 2.5 Å, shown in Fig. 5(b). Fe4 is placed in the z = 1/4 plane between two triangular-hexagonal layers in z ≃ 1/6 and z ≃ 1/3 with slightly longer bond lengths of 2.7 Å to each layer. The triangular-hexagonal layers have two types of hexagons (containing the atoms: Fe3/Fe5/Fe6 and Fe1/Fe3/Fe5/Fe6). Each Fe4 coordinates to two hexagons of different types in the layers above and below as shown in Figs. 5(b) and 5(i). The two triangular-hexagonal sandwich layers are related by a 90° rotation and a translation of 1/2 along the ab diagonal. Together each triangular-hexagonal layer forms a slightly distorted trigonal framework with Fe4. Fe2 is placed in the Nd/B layer symmetrically coordinating to 8 Fe atoms (two Fe5 and two Fe6 below and above the z plane) linking two trigonal Fe sandwich frameworks, as shown in Fig. 5(a). All interatomic vectors between Nd and Fe have a low difference of mean-square displacement amplitude (DMSDA) on the order of 10⁻⁴ Å² while bonds with B, as expected, have one order of magnitude higher DMSDA. The bond lengths are in good agreement with Herbst et al. (1985) and Shoemaker et al. (1984).

Figure 5
Unit cell along the (a) a and (b) c directions. Grey lines highlight the triangular-hexagonal Fe1/Fe3/Fe5/Fe6 layers with Fe4 in between and the Fe2 coordination. Green trigonal prisms show coordination of B. (c)–(k) Coordination environments of all symmetry-independent atoms visualized along the a direction. Thin grey lines show the first coordination sphere (within 3.8 Å), black lines show bonding contacts confirmed by the presence of BCPs at 25 K. The 300 K structure is used for visualization with thermal ellipsoids shown at a 99% probability level. Figures were drawn using Vesta (Momma & Izumi, 2008

3.3. Bonding analysis and electron density

Electron density analysis is a powerful tool to determine and categorize chemical bonds in crystals from diffraction data (Coppens, 1997 ). Chemical bonds and other topological features are well defined within the quantum theory of atoms in molecules (QTAIM) (Bader, 1994 ). Bond critical points (BCPs) and their properties can be found in Table 3. Only few have attempted modelling the electron density of lanthanide and actinide compounds (Eu, Gd, Tb, Dy, Th, U) and generally the f-block element is found surrounded by much less electron-rich ligands in a metal–organic complex (Iversen et al., 1998 ; Iversen et al., 1999; Gianopoulos et al., 2017 ; Gianopoulos et al., 2019 ; Zhurov, Zhurova & Pinkerton, 2011 ; Zhurov, Zhurova, Stash & Pinkerton, 2011 ; Gao et al., 2020 ; Ananyev et al., 2016 ; Puntus et al., 2008 ). Exact determination of the coordination number of atoms in especially polyatomic solids is troublesome and depends on several assumptions and definitions. Here the presence of a BCP shared between two atoms is considered a point of interaction and will be noted as a bond. A more rigid discussion about the chemical implications of BCPs, bond paths and the presence of shared interatomic surfaces between atoms in the topological framework has recently been given elsewhere (Wagner et al., 2025 ).

Table 3
Bond critical points (BCPs) and their properties as determined by topological analysis of the electron density

Derived properties are calculated from the density, ρ, and Laplacian, ∇²ρ, using the Abramov approximation and the virial theorem for the kinetic energy, G, and potential energy, V, respectively (Gatti, 2005). The unit H is Hartree. Uncertainties on ρ and ∇²ρ are ±0.001 as estimated by XD2016, while uncertainties on the energies found by propagation of error are on the second decimal. These values are much lower than typical systematic errors in the X-ray electron density analysis (Shi et al., 2019 ).

		ρ_b (e Å⁻³)	∇²ρ_b (e Å⁻⁵)	R_ij (Å)	ɛ	G_b (H Å⁻³)	V_b (H Å⁻³)	H_b (H Å⁻³)	H_b/ρ_b	\|V_b\|/G_b
Nd1	Nd1ⁱ	0.095	0.468	3.566	0.84	0.04	−0.04	0.00	−0.05	1.13
	B1	0.221	1.613	2.904	0.22	0.14	−0.17	−0.03	−0.12	1.19
	Fe4	0.168	1.016	3.137	0.09	0.09	−0.11	−0.02	−0.10	1.20
Nd2	Fe1ⁱⁱ	0.132	0.799	3.197	1.19	0.06	−0.07	−0.01	−0.07	1.14
B1	Fe1	0.464	3.401	2.095	0.06	0.38	−0.53	−0.14	−0.31	1.38
	Fe5ⁱⁱⁱ	0.528	3.588	2.110	0.04	0.44	−0.64	−0.19	−0.37	1.44
Fe1	Fe4ⁱⁱⁱ	0.225	1.085	2.787	0.1	0.12	−0.16	−0.04	−0.18	1.35
	Fe3	0.282	1.928	2.516	0.18	0.19	−0.24	−0.05	−0.19	1.28
Fe2	Fe5^iv	0.229	1.530	2.597	0.31	0.14	−0.17	−0.03	−0.15	1.24
	Fe6	0.260	1.965	2.498	0.02	0.18	−0.22	−0.04	−0.15	1.22
Fe3	Fe3^v	0.337	1.911	2.444	0.1	0.22	−0.31	−0.09	−0.26	1.39
	Fe5^vi	0.280	1.483	2.593	0.19	0.17	−0.23	−0.06	−0.22	1.37
	Fe4	0.257	0.955	2.784	0.57	0.13	−0.19	−0.06	−0.24	1.48
	Fe6^vii	0.344	2.338	2.399	0.04	0.24	−0.33	−0.08	−0.24	1.33
Fe4	Fe5	0.246	1.038	2.759	0.08	0.21	−0.22	−0.01	−0.05	1.06
	Fe6	0.277	1.211	2.666	0.32	0.22	−0.25	−0.03	−0.12	1.15
Fe5	Fe6^viii	0.293	1.777	2.522	0.13	0.22	−0.27	−0.05	−0.15	1.20
Fe6	Fe6^ix	0.289	1.653	2.549	0.04	0.22	−0.26	−0.04	−0.15	1.19
Symmetry codes: (i) 1 − x, 1 − y, −z; (ii) 1 + x, y, z; (iii) 1/2 − y, x − 1/2, 1/2 − z; (iv) 1/2 − x, 1/2 + y, 1/2 − z; (v) −x, −y, z; (vi) x − 1/2, 1/2 − y, 1/2 − z; (vii) y − 1/2, 1/2 − x, 1/2 − z; (viii) y, x, z; (ix) 1/2 − y, 1/2 + x, 1/2 − z.

Polarization of the outermost Nd core was observed as a necessity to refine a separate κ and dipole for the 4d¹⁰5s²5p⁶ shell. This may signify some involvement of these diffuse orbitals in the bonding, as previously observed for Th (Iversen et al., 1998). One Nd—Nd bond with a distance of 3.57 Å is observed between two symmetry-related Nd1 atoms [Fig. 5(d)]. Regardless of the apparent high coordination number of the Nd atoms, only two Nd—Fe bonds are confirmed by BCPs, the Nd1—Fe4 and Nd2—Fe1 with bond lengths of 3.14 Å and 3.20 Å, respectively. Deformation density maps [Figs. 6(a) and 6(b)] are calculated by subtracting the IAM density from the MM density and show how the MM shifts the density from red regions to blue regions compared with the IAM. B1 clearly has a lone pair (blue contours in Fig. 6) towards Nd1 consistent with a BCP observed between the two atoms with a bond length of 2.90 Å [Figs. 5(c), 5(d) and 6(a)]. The B1—Fe1 and B1—Fe5 bonds have the shortest bond distances of approximately 2.1 Å with the highest electron density in the BCPs. Both Nd1 and Nd2 seem to deform along the c direction, relocating density from within the z = 0 plane to above and below. The effect is most pronounced for Nd1 in Fig. 6(b), where pronounced peaks (blue contours, not enclosing the atom centre) of density are seen shifted towards the centre of the cell, slightly above and below z = 0. The same holds true for most of the Fe atoms [Fig. 6(b)].

Figure 6
Deformation density (ρ_MM − ρ_IAM) and the negative of the Laplacian (−∇²ρ_b) in the (a) and (c) (001) plane, and (b) and (d) (110) plane. Contours are shown with 0.1 e Å⁻³ or exponential increments for the deformation density and Laplacian, respectively, positive is blue, negative is red.

3.3.1. Analysis of topological features

Herbst et al. (1985) hypothesized that the magnetic moment direction along the c axis (easy axis) originates from the anisotropic Fe sublattice. They identify that in general a given Fe atom is coordinated to more Fe neighbours above than below the ab plane in which the Fe atom is placed. The opposite arrangement (with more neighbours below than above) is also found within the unit cell, due to the space-group symmetry (a mirror plane in z = 0.5), but the argument with locally anisotropic structural features in the c direction still holds true.

Fe1 should have 11 contacts in total, 9 Fe: 1 below, 4 in plane and 4 above. The four interactions with Fe3 and Fe4 with distances of 2.52 Å and 2.79 Å, respectively, above the plane were confirmed by the presence of BCPs [Fig. 5(f)]. No BCPs were found between Fe1 and Fe5 in the plane, and little to no deformation is observed for either atom in the direction of the interaction. A ring critical point (3, +1) was found in (0, 0, 0) between Fe1 and the symmetry-related Fe1 below, which makes sense since it is a high-symmetry point enclosed by Fe1, B1 and Nd2, but no BCP was found to confirm the Fe1—Fe1 bond. Regardless, some asymmetry is still confirmed in the deformation density map [Fig. 6(b)] where the density on Fe1 in the (110) plane is seen to form some mushroom shape in the c direction. In general, the clearest electron deformation relative to the IAM is observed for the Nd and B atoms, Fig. 6.

Topological analysis of the coordination environment around Fe2 shows the expected BCPs to Fe5 (2.60 Å) and Fe6 (2.50 Å) symmetrically above and below the plane, in total eight bonds [Fig. 5(g)]. Fe3 coordinates to nine Fe atoms (Fe1, Fe3, Fe4, Fe5 and Fe6) in and below the plane with distances between 2.40 Å and 2.78 Å [Fig. 5(h)]. Fe4 coordinates to six Fe above and six Fe below [Fig. 5(i)]. All 12 Fe4—Fe interactions have distances between 2.64 Å and 2.79 Å with BCPs confirming the structural predictions by Herbst et al. (1985). Within each of the rings the expected bonds are found. According to Herbst et al. (1985) Fe5 should coordinate to 11 atoms in total, and 9 Fe: 1 below, 2 in plane and 6 above [Fig. 5(j)]. All out-of-plane interactions (2.52–2.76 Å) were confirmed by BCPs, only the in-plane interactions with Fe1 and Fe5 interactions are missing. This aligns with what was observed for Fe1 and confirms the local asymmetry in Fe coordination. All 10 expected Fe interactions (Fe2, Fe4, Fe5 and Fe6) with Fe6 are confirmed by BCPs (2.40–2.67 Å) expressing local anisotropy [Fig. 5(k)].

Herbst et al. (1985) and Shoemaker et al. (1984) differ in only two aspects: (1) Herbst et al. (1985) did not consider a bond between Nd1 and Nd2 while Shoemaker et al. (1984) did, and (2) Herbst et al. (1985) reported that the Fe1—Fe1 distance is shorter than the Fe1—Fe4 separation and that there is a bond. We agree with Herbst et al. (1985) that there is no bond between Nd1 and Nd2, but find an Nd1—Nd1 BCP. For the Fe1 interactions, we find that the Fe1—Fe4 distance [2.77275 (5) Å] is shorter than the Fe1—Fe1 distance [2.81971 (7) Å], in agreement with Shoemaker et al. (1984). This is further supported by a BCP between Fe1 and Fe4, where none is present between Fe1 and Fe1.

3.3.2. Classification of bonds

Based on the dichotomous classification depending on the sign of ∇²ρ_b, all interactions are closed-shell (∇²ρ_b > 0, |λ_1,2|/λ₃ ≪ 1, ρ_b ≃ 0.1–0.5 e Å⁻³) ionic or van der Waals (vdW) interactions (Gatti, 2005 ). Interactions between B and Fe have higher ρ_b ≃ 0.5 e Å⁻³ and ∇²ρ_b ≃ 3.5 e Å⁻⁵, approaching values for metal–ligand interactions in transition metal complexes (Grønbech et al., 2023 , Macchi et al., 1998 ), while the other interactions have lower values: Nd1—Nd1 0.095 e Å⁻³ (0.468 e Å⁻⁵), Nd—Fe ≃ 0.15 e Å⁻³ (0.8–1.0 e Å⁻⁵) and Fe—Fe 0.23–0.34 e Å⁻³ (1.0–2.3 e Å⁻⁵). Fe—Fe bonds have values consistent with other reports of transition metal–transition metal bonds in metal complexes (Macchi et al., 1998). The bond distances are correspondingly short for B—Fe (2.10 Å), slightly longer for Fe—Fe (≃2.5–2.8 Å) and longest for interactions with Nd (>3.0 Å).

Kinetic (G_b), potential (V_b) and total (H_b) energy densities can be estimated from the density (ρ_b) and Laplacian (∇²ρ_b) values at the BCP according to the Abramov (1997 ) approximation,

$[G_{\rm b} = {3 \over {10}}{\left(3\pi^2\right)^{2/3}}\rho_{\rm b}^{5/3} + {1 \over 6}\nabla^2\rho_{\rm b},]$

and the local virial theorem (Bader, 1994),

$[V_{\rm b} = {1 \over 4}\nabla^2\rho_{\rm b} - 2G_{\rm b},]$

while the total energy is simply a sum of the kinetic and potential energies. Using the energy densities at the BCPs, the bonding analysis can be expanded to the classification by Espinosa et al. (2002 ) based on the |V_b|/G_b ratio. In this classification, all interactions in Nd₂Fe₁₄B are placed in the transit region between shared-shell and closed-shell interactions with 1 < |V_b |/G_b < 2, H_b < 0 and ∇²ρ_b > 0. All observed interactions have |V_b |/G_b ≃ 1.1–1.5 and H_b < 0.1 e Å⁻³ (except Fe—B interactions with H_b ≃ 0.15 e Å⁻³), well in line with the nature of other metal–metal bonds in crystals. The bond degree (H_b/ρ_b) approaches zero at the boundary with the closed-shell region, suggesting a more closed-shell nature of the Nd bonds (|H_b/ρ_b| ≃ 0.05) than the Fe—Fe (|H_b/ρ_b| ≃ 0.1–0.25) and Fe—B with |H_b/ρ_b| > 0.3, suggesting a bond degree of 1/3 of a single bond. Classification of bonds based on the properties in the BCPs aligns well with the observed Laplacian maps in Figs. 6(c) and 6(d).

3.3.3. Atomic charge and d-orbital populations

Charge transfer between atoms is allowed in the MM and integration of the atomic basin gives the Bader charge and other associated atomic properties. It is found that both Nd atoms are positive, +0.91 and +1.05 for Nd1 and Nd2, respectively, and B is negative, −1.7. Fe1, Fe2, Fe3, Fe5 and Fe6 are predominantly neutral, approximately ±0.1, with Fe1 almost exactly neutral (+0.04), while Fe4 is negative −0.44. Empirically, lanthanides have the +III oxidation state, while B is preferably negatively charged, although maximally −III. Fe is typically positively charged with a range of possible oxidation states. Obeying the preferred formal charges of Nd and B would leave the 14 Fe atoms with a formal charge of −0.2. Other rationalizations could be (1) Fe atoms of different charges; and/or (2) neutral Fe atoms accompanied by a reduced charge of Nd, as observed in this study. The calculated Bader charges show larger absolute values for Nd and B compared with Fe, meaning that the primary charge transfer in this compound comes from donation of electrons from Nd to B. Debye temperatures, d-orbital populations, Bader charges, atomic dipole moments and atomic volumes for the Fe atoms can be seen in Table 4.

Table 4
d-orbital populations for the Fe atoms derived from the multipole populations

Percentage occupancy is given in parenthesis. The local coordinate system for each Fe atom is placed with the z axis parallel to c and the y axis parallel to (110), except for the Fe4 coordination environment, which is tilted by ∼16° from the c axis to match the linear axis between the centre of the two Fe hexagons above and below. Integrated properties of the atomic basin are reported without uncertainties, but the integrated absolute Lagrangian, L (which should ideally be below 10⁻⁴ a.u.) is on the order of 10⁻³–10⁻⁵ a.u. (Volkov et al., 2016).

	Fe1	Fe2	Fe3	Fe4	Fe5	Fe6
z²	1.25 (21.0)	1.22 (20.4)	1.17 (19.8)	1.26 (20.1)	1.18 (20.4)	1.18 (20.1)
xz	1.15 (19.3)	1.24 (20.8)	1.26 (21.4)	1.37 (21.8)	1.18 (20.4)	1.21 (20.7)
yz	1.23 (20.6)	1.22 (20.4)	1.26 (21.4)	1.27 (20.3)	1.23 (21.2)	1.23 (21.0)
x² − y²	1.16 (19.4)	1.11 (18.6)	1.09 (18.4)	1.16 (18.5)	1.06 (18.3)	1.12 (19.1)
xy	1.18 (19.7)	1.18 (19.8)	1.12 (19.0)	1.21 (19.3)	1.14 (19.7)	1.12 (19.1)
Total d_pop	5.97	5.97	5.90	6.27	5.79	5.86
Asphericity, α	0.46	0.59	1.50	1.22	0.95	0.62
Bader (e)	+0.04	−0.09	−0.09	−0.44	+0.17	+0.11
Lagrangian, L (10⁻³ a.u.)	3.1	7.9	0.035	3.2	0.64	2.3
Dipole moment (10⁻³⁰ C m)	1.45	1.02	4.40	0.28	1.34	1.56
Atomic volume (Å³)	11.81	14.95	14.71	14.25	12.45	13.04
B_eq at 25 K (Å²)	0.1634 (8)	0.1745 (8)	0.1777 (8)	0.1729 (8)	0.1729 (8)	0.1666 (8)
Debye temperature (K)	396 (3)	371 (2)	365 (2)	361 (2)	372 (2)	385 (2)
Coordination number	4 Fe, 2 B, 2 Nd	8 Fe	9 Fe	12 Fe, 1 Nd	7 Fe, 1 B	10 Fe
μ at 77 K†	1.1	2.2	2.7	3.5	2.4	2.4

†Reported by Herbst et al. (1985

The d-orbital populations are approximately six electrons for all Fe atoms and are quite spherically distributed. A fully spherical d-orbital splitting would arise from a 20% occupancy of each d orbital. The asphericity, α, is calculated as the mean square error: $[\alpha = 1/5\mathop \sum \nolimits_1^5 (n_i - \bar n)^2]$ , a sum over the five d orbitals where n_i is the percentage occupancy of the ith orbital and $[\bar n]$ is the mean occupancy assuming spherical distribution (20%). For comparison, the asphericity with six d electrons in high-spin configuration of some common coordination environments is approximately an order of magnitude higher than what we observe here: perfect linear, α = 16.7; perfect octahedral, α = 7.4; and experimental octahedral, α = 4.9 [calculated from the experimental d-orbital occupancies of FeSb₂ (Grønbech et al., 2020)]. Our results vary between 0.46 and 1.50, meaning that almost no d-orbital aphericity is observed.

The theoretical maximal spin-only magnetic moment, μ_S, can be calculated as $[\mu_{\rm S} = \sqrt {n(n + 2)} \mu_{\rm B}]$ , where n is the number of unpaired electrons. Assuming a high-spin configuration, the maximal μ_S would be reached for five unpaired electrons; for the d⁶ configuration, approximately observed for the Fe ions here, the expected maximal spin-only moment would be 4.9 μ_B. Table 4 shows that Fe4 has the highest d-orbital population of 6.27 electrons, which would mean that Fe4 has the lowest magnetic moment, in contradiction to neutron experiments (Herbst et al., 1985) and theoretical calculations (Gu & Ching, 1987; Toga et al., 2016 ). From the generally much lower experimentally observed magnetic moment (Table 4), compared with the theoretical spin-only moment, we can conclude that either the simple spin-only model or the orbital-splitting model is too crude an approximation to reflect the magnetism in Nd₂Fe₁₄B.

The lowest atomic volumes are found for Fe1 and Fe5, both with relatively short bonds to B. Atomic vibrations are very similar for all Fe atoms at 25 K, with the lowest Debye temperature being that of Fe4 [361 (2) K] and highest that of Fe1 [396 (3) K]. Fe4 has a remarkably low electric dipole moment of 0.28 × 10⁻³⁰ C m, while Fe3 has a moment as high as 4.4 × 10⁻³⁰ C m, serving as evidence of the very symmetric or asymmetric coordination environment, respectively. No single parameter seems to be a strong descriptor for the varying magnetic moments between the Fe atoms.

3.4. Structure and magnetism

Nd₂Fe₁₄B is a metal with resistivity (ρ = 130–150 µΩ cm at room temperature) only slightly higher than many d-block metals (Bovda et al., 2006 ; Stankiewicz & Bartolomé, 1999 ). The magnetism in Nd₂Fe₁₄B can be described as a 4f–3d exchange interaction between the lower lying 4f electrons of Nd and the 3d electrons of Fe close to the Fermi level (Min et al., 1993 ). It is generally accepted that the magnetism of rare-earth intermetallic compounds is very complex and that the resulting magnetic ordering arises from contributions from both types of electrons. The magnetic ordering can be viewed as a 4f stabilization of the 3d free electron sea, meaning that the Fe framework forms a metallic magnetic pathway with contributions from the Nd electrons residing in the 4f orbitals.

It is well established that the crystallographic c direction is the easy axis of magnetization, and that the strong magnetic moment originates mainly from the Fe sublattice (Herbst, 1991 ; Hirosawa et al., 1986 ; Sagawa et al., 1985 ; Givord et al., 1984 ; Sinnema et al., 1984 ). Fe4 possess the strongest magnetic moment (2.7–3.5 µB) of all Fe atoms with the rest being only slightly smaller on average, ∼2.2 µB (Tharp et al., 1987 ; Toga et al., 2016). The local anisotropic coordination along the c direction for all Fe atoms is assumed to improve the magnetic interactions (Herbst et al., 1985). The strong preference for magnetic stability along the c direction was reported to arise from Nd, with a magnetic moment (3.27 µB) close to that of a free Nd³⁺ ion (Sagawa et al., 1985; Givord et al., 1984), specifically Nd1 was found to stabilize and dictate the magnetic easy axis (Haskel et al., 2005 ). Several reports note that Nd and Fe4 must have a favourable strong interaction due to the much higher magnetic moment of Fe4 in Nd₂Fe₁₄B than in Y₂Fe₁₄B (Gu & Ching, 1987; Wolfers et al., 2001 ). This fits well with the BCP observed here between Nd1 and Fe4. Fe atoms surrounded by B should have a lower 3d magnetic moment due to an ineffective 2p–3d charge transfer/hybridization, which explains the low magnetic moment of Fe1 (Givord et al., 1985 ).

The molecular graph of Nd₂Fe₁₄B in Fig. 7 (showing only Fe—Fe bonds with BCPs) reveals a comprehensive framework of interactions. Each Nd contributes with only one bond to the Fe framework: Nd2—Fe1, where the interaction lies almost in the ab plane, and Nd1—Fe4, which lies along the c direction. Except for the interactions with Nd, Fe2 stands out as the crucial link to facilitate a pathway along the c direction. Without this link, the interaction would be solely two-dimensional within the Fe sandwich layers. None of the Fe atoms in the Fe sandwich layers (Fe1, Fe3, Fe4, Fe5 or Fe6) serve as crucial a role as Fe2. Removing either one of the Fe atoms will not reduce the dimensionality of the framework further, and while Fe4 still stands out as the atom with most interactions and a negative charge, even the link between the triangular-hexagonal layers is maintained without Fe4. The bonds determined by topological analysis of the electron density agree with the relative strength of magnetic interactions between different crystallographic sites as reported by Bouaziz et al. (2023 ). Relatively few electron density studies have been performed on metallic solids (Iversen et al., 1995 ; Bader, 1994). These usually crystallize in highly symmetric space groups with few degrees of freedom, which also restricts the topological fingerprint. Nd₂Fe₁₄B crystallizes in the tetragonal crystal system. The unusually high number of independent atoms in the asymmetric unit (two Nd, six Fe and B) provides abundant degrees of freedom to describe the comprehensive topology of the metal.

Figure 7
Molecular graph showing only the Fe–Fe interactions with grey lines indicating bonds with BCPs. The 25 K structure is used for visualization with thermal ellipsoids shown at a 99% probability level.

4. Conclusions

Multi-temperature synchrotron SCXRD data have been measured on the super-strong permanent magnet Nd₂Fe₁₄B. Despite a very low X-ray electron density suitability factor, it was possible to obtain a multipole electron density model at 25 K. A linear, though minute, expansion of the unit cell is observed in the c direction [6.6 (7) × 10⁻⁶ K⁻¹], while the ab plane remains unchanged in the investigated temperature range from 25 K to 300 K. In general, very few Nd₂Fe₁₄B structures are reported with vibrational parameters, and those attempting a refinement significantly overestimate the vibrations of B. Here we report vibrational parameters of B_eq ≃ 0.5 Å² for Nd and Fe, and B_eq = 0.658 (7) for B at 300 K. The material's Debye temperature was estimated from vibrational parameters to be 345–383 K, which is lower than the 418 (12) K reported from heat capacity measurements.

A multipole electron density was derived in line with the Hansen–Coppens multipolar formalism with l_max = 4. Satisfactory modelling of the Nd atoms required a dipole deformation of the core. Deformation densities and QTAIM analysis of the topological features of the electron density show local anisotropy in the bonding environment of the Fe atoms, confirming bonding information suggested by Herbst et al. (1985) based on atom proximity. By Bader topological analysis it was found that Nd atoms are positive (∼+1), B and Fe4 are negative (−1.7 and −0.44, respectively) and the remaining Fe atoms are neutral (±0.1). The d orbitals of Fe are close to evenly populated. The molecular graph showing a comprehensive framework of Fe interactions, with very little influence from the Nd atoms, serves as a visual chemical descriptor of the 4f–3d exchange magnetic ordering interaction in Nd₂Fe₁₄B and highlights the crucial role of Fe2 on the 3D properties of the framework.

Supporting information

CCDC references: 2485375; 2485376; 2485377; 2485378

Crystal structure: contains datablocks nd2fe14b_100k, nd2fe14b_200k, nd2fe14b_300k, XD. DOI: https://doi.org/10.1107/S2052252525007602/fc5084sup1.cif

Supporting information. DOI: https://doi.org/10.1107/S2052252525007602/fc5084sup2.pdf

Computing details top

(nd2fe14b_100k) top

Crystal data top

BFe₁₄Nd₂	D_x = 7.582 Mg m⁻³
M_r = 1081.19	Synchrotron radiation, λ = 0.2482 Å
Tetragonal, P4₂/mnm	Cell parameters from 4161 reflections
a = 8.8135 (2) Å	θ = 1.0–18.1°
c = 12.1933 (3) Å	µ = 4.31 mm⁻¹
V = 947.15 (5) Å³	T = 100 K
Z = 4	Block, black
F(000) = 1956	0.13 × 0.06 × 0.03 mm

Data collection top

Kappa goniometer diffractometer	R_int = 0.043
Absorption correction: multi-scan SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0775 before and 0.0590 after correction. The Ratio of minimum to maximum transmission is 0.7638. The λ/2 correction factor is Not present.	θ_max = 18.1°, θ_min = 1.0°
T_min = 0.569, T_max = 0.745	h = −22→22
143698 measured reflections	k = −22→22
4161 independent reflections	l = −30→30
4104 reflections with I > 2σ(I)

Refinement top

Refinement on F²	51 parameters
Least-squares matrix: full	0 restraints
R[F² > 2σ(F²)] = 0.009	w = 1/[σ²(F_o²) + (0.0107P)²] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.021	(Δ/σ)_max = 0.004
S = 1.13	Δρ_max = 0.88 e Å⁻³
4161 reflections	Δρ_min = −2.50 e Å⁻³

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Nd1	0.35690 (2)	0.35690 (2)	0.000000	0.00273 (1)
Nd2	0.77011 (2)	0.22989 (2)	0.000000	0.00270 (1)
Fe1	0.000000	0.000000	0.11558 (2)	0.00261 (1)
Fe2	0.000000	0.500000	0.000000	0.00285 (1)
Fe3	0.09806 (2)	0.09806 (2)	0.29590 (2)	0.00293 (1)
Fe4	0.31753 (2)	0.31753 (2)	0.25416 (2)	0.00287 (1)
Fe5	0.56705 (2)	0.22492 (2)	0.37229 (2)	0.00283 (1)
Fe6	0.13968 (2)	0.53685 (2)	0.17602 (2)	0.00269 (1)
B1	0.12397 (8)	0.12397 (8)	0.000000	0.00513 (10)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Nd1	0.00277 (1)	0.00277 (1)	0.00265 (1)	−0.00029 (1)	0.000	0.000
Nd2	0.00288 (1)	0.00288 (1)	0.00232 (1)	−0.00050 (1)	0.000	0.000
Fe1	0.00255 (2)	0.00255 (2)	0.00272 (3)	−0.00025 (2)	0.000	0.000
Fe2	0.00330 (3)	0.00278 (3)	0.00249 (3)	−0.00001 (2)	0.000	0.000
Fe3	0.00284 (1)	0.00284 (1)	0.00313 (2)	0.00015 (2)	−0.00013 (1)	−0.00013 (1)
Fe4	0.00291 (1)	0.00291 (1)	0.00279 (2)	0.00015 (2)	0.00007 (1)	0.00007 (1)
Fe5	0.00286 (1)	0.00249 (1)	0.00313 (1)	−0.00008 (1)	−0.00008 (1)	−0.00023 (1)
Fe6	0.00262 (1)	0.00267 (1)	0.00280 (1)	−0.00006 (1)	−0.00013 (1)	0.00000 (1)
B1	0.00576 (16)	0.00576 (16)	0.0039 (2)	−0.0004 (2)	0.000	0.000

Geometric parameters (Å, º) top

Nd1—Fe3ⁱ	3.2968 (1)	Fe1—B1^xv	2.0913 (7)
Nd1—Fe4	3.1377 (1)	Fe2—Fe5^iv	2.5891 (1)
Nd1—Fe4ⁱⁱ	3.1377 (1)	Fe2—Fe5^xix	2.5891 (1)
Nd1—Fe5ⁱⁱⁱ	3.0775 (1)	Fe2—Fe5^xx	2.5891 (1)
Nd1—Fe5^iv	3.0775 (1)	Fe2—Fe5^v	2.5891 (1)
Nd1—Fe5^v	3.0775 (1)	Fe2—Fe6^xxi	2.4955 (1)
Nd1—Fe5^vi	3.0775 (1)	Fe2—Fe6^xxii	2.4955 (1)
Nd1—Fe6^vii	3.2844 (1)	Fe2—Fe6	2.4955 (1)
Nd1—Fe6	3.2844 (1)	Fe2—Fe6ⁱⁱ	2.4955 (1)
Nd1—Fe6ⁱⁱ	3.2844 (1)	Fe3—Fe3^xvi	2.4445 (2)
Nd1—Fe6^viii	3.2844 (1)	Fe3—Fe4^xvii	2.6532 (1)
Nd1—B1	2.9033 (10)	Fe3—Fe4	2.7825 (1)
Nd2—Fe2^ix	3.1261 (1)	Fe3—Fe4ⁱⁱⁱ	2.6532 (1)
Nd2—Fe2^viii	3.1261 (1)	Fe3—Fe5^iv	2.5913 (1)
Nd2—Fe4^x	3.0553 (1)	Fe3—Fe5ⁱⁱⁱ	2.5913 (1)
Nd2—Fe4ⁱ	3.0553 (1)	Fe3—Fe6^xviii	2.3982 (1)
Nd2—Fe5^xi	3.0712 (1)	Fe3—Fe6^xvii	2.3982 (1)
Nd2—Fe5^xii	3.0712 (1)	Fe4—Fe5	2.7526 (1)
Nd2—Fe5ⁱ	3.0712 (1)	Fe4—Fe5ⁱⁱⁱ	2.7187 (1)
Nd2—Fe5^x	3.0712 (1)	Fe4—Fe5^iv	2.7187 (1)
Nd2—Fe6^vii	3.0766 (1)	Fe4—Fe5^vii	2.7526 (1)
Nd2—Fe6^viii	3.0766 (1)	Fe4—Fe6^xviii	2.6432 (1)
Nd2—Fe6^xiii	3.0766 (1)	Fe4—Fe6	2.6648 (1)
Nd2—Fe6^xiv	3.0766 (1)	Fe4—Fe6^xvii	2.6432 (1)
Fe1—Fe1^xv	2.8186 (2)	Fe4—Fe6^vii	2.6649 (1)
Fe1—Fe3^xvi	2.5156 (1)	Fe5—Fe5^xxiii	2.5930 (1)
Fe1—Fe3	2.5156 (1)	Fe5—Fe6^vii	2.5225 (1)
Fe1—Fe4ⁱⁱⁱ	2.7740 (1)	Fe5—Fe6^xviii	2.5326 (1)
Fe1—Fe4^xvii	2.7740 (1)	Fe5—Fe6^xii	2.4656 (1)
Fe1—Fe5^xvii	2.4998 (1)	Fe5—B1ⁱ	2.1096 (3)
Fe1—Fe5^xviii	2.4998 (1)	Fe6—Fe6^xvii	2.5489 (1)
Fe1—Fe5^iv	2.4998 (1)	Fe6—Fe6^xxiv	2.5489 (1)
Fe1—Fe5ⁱⁱⁱ	2.4998 (1)	Fe6—Fe6^xxii	2.5463 (1)
Fe1—B1	2.0913 (7)

Fe4ⁱⁱ—Nd1—Fe3ⁱ	146.120 (2)	Fe3^xvi—Fe3—Nd1^xxvii	68.239 (2)
Fe4—Nd1—Fe3ⁱ	48.625 (2)	Fe3^xvi—Fe3—Nd1^xvii	68.239 (2)
Fe4ⁱⁱ—Nd1—Fe4	162.004 (3)	Fe3^xvi—Fe3—Nd2^xxvii	130.752 (2)
Fe4ⁱⁱ—Nd1—Fe6	129.374 (1)	Fe3^xvi—Fe3—Fe1	60.930 (2)
Fe4ⁱⁱ—Nd1—Fe6^vii	129.373 (2)	Fe3^xvi—Fe3—Fe4ⁱⁱⁱ	62.569 (2)
Fe4—Nd1—Fe6ⁱⁱ	129.373 (1)	Fe3^xvi—Fe3—Fe4^xvii	62.569 (2)
Fe4—Nd1—Fe6^vii	48.967 (2)	Fe3^xvi—Fe3—Fe4	169.461 (2)
Fe4ⁱⁱ—Nd1—Fe6^viii	48.967 (1)	Fe3^xvi—Fe3—Fe5ⁱⁱⁱ	110.556 (2)
Fe4—Nd1—Fe6	48.966 (2)	Fe3^xvi—Fe3—Fe5^iv	110.556 (2)
Fe4ⁱⁱ—Nd1—Fe6ⁱⁱ	48.967 (1)	Fe4^xvii—Fe3—Nd1^xvii	62.556 (2)
Fe4—Nd1—Fe6^viii	129.373 (1)	Fe4—Fe3—Nd1^xvii	120.169 (2)
Fe5^vi—Nd1—Fe3ⁱ	129.270 (2)	Fe4ⁱⁱⁱ—Fe3—Nd1^xvii	117.818 (3)
Fe5ⁱⁱⁱ—Nd1—Fe3ⁱ	82.476 (2)	Fe4—Fe3—Nd1^xxvii	120.169 (2)
Fe5^v—Nd1—Fe3ⁱ	160.971 (2)	Fe4^xvii—Fe3—Nd1^xxvii	117.818 (3)
Fe5^iv—Nd1—Fe3ⁱ	100.453 (3)	Fe4ⁱⁱⁱ—Fe3—Nd1^xxvii	62.556 (2)
Fe5^v—Nd1—Fe4	112.461 (2)	Fe4ⁱⁱⁱ—Fe3—Nd2^xxvii	118.361 (2)
Fe5^iv—Nd1—Fe4ⁱⁱ	112.460 (2)	Fe4^xvii—Fe3—Nd2^xxvii	118.361 (2)
Fe5^iv—Nd1—Fe4	51.869 (2)	Fe4—Fe3—Nd2^xxvii	59.786 (2)
Fe5ⁱⁱⁱ—Nd1—Fe4ⁱⁱ	112.460 (2)	Fe4ⁱⁱⁱ—Fe3—Fe4	114.257 (2)
Fe5^v—Nd1—Fe4ⁱⁱ	51.868 (2)	Fe4^xvii—Fe3—Fe4	114.257 (2)
Fe5ⁱⁱⁱ—Nd1—Fe4	51.869 (2)	Fe4ⁱⁱⁱ—Fe3—Fe4^xvii	118.014 (4)
Fe5^vi—Nd1—Fe4ⁱⁱ	51.868 (2)	Fe5ⁱⁱⁱ—Fe3—Nd1^xvii	176.671 (3)
Fe5^vi—Nd1—Fe4	112.461 (2)	Fe5^iv—Fe3—Nd1^xxvii	176.671 (3)
Fe5^v—Nd1—Fe5^vi	49.831 (2)	Fe5ⁱⁱⁱ—Fe3—Nd1^xxvii	117.190 (2)
Fe5^iv—Nd1—Fe5ⁱⁱⁱ	49.831 (2)	Fe5^iv—Fe3—Nd1^xvii	117.190 (2)
Fe5^vi—Nd1—Fe5ⁱⁱⁱ	60.793 (3)	Fe5ⁱⁱⁱ—Fe3—Nd2^xxvii	111.736 (3)
Fe5^v—Nd1—Fe5^iv	60.793 (3)	Fe5^iv—Fe3—Nd2^xxvii	111.736 (3)
Fe5^v—Nd1—Fe5ⁱⁱⁱ	82.357 (3)	Fe5^iv—Fe3—Fe4ⁱⁱⁱ	114.115 (4)
Fe5^vi—Nd1—Fe5^iv	82.357 (3)	Fe5^iv—Fe3—Fe4	60.662 (2)
Fe5ⁱⁱⁱ—Nd1—Fe6^vii	45.462 (2)	Fe5ⁱⁱⁱ—Fe3—Fe4^xvii	114.115 (4)
Fe5^iv—Nd1—Fe6^vii	86.193 (2)	Fe5ⁱⁱⁱ—Fe3—Fe4ⁱⁱⁱ	63.305 (2)
Fe5ⁱⁱⁱ—Nd1—Fe6	86.193 (2)	Fe5^iv—Fe3—Fe4^xvii	63.305 (2)
Fe5ⁱⁱⁱ—Nd1—Fe6^viii	87.703 (2)	Fe5ⁱⁱⁱ—Fe3—Fe4	60.662 (2)
Fe5^iv—Nd1—Fe6	45.462 (2)	Fe5^iv—Fe3—Fe5ⁱⁱⁱ	60.044 (3)
Fe5^v—Nd1—Fe6^vii	126.506 (2)	Fe6^xvii—Fe3—Nd1^xxvii	122.732 (3)
Fe5^iv—Nd1—Fe6^viii	126.506 (2)	Fe6^xvii—Fe3—Nd1^xvii	68.355 (2)
Fe5ⁱⁱⁱ—Nd1—Fe6ⁱⁱ	126.506 (2)	Fe6^xviii—Fe3—Nd1^xvii	122.732 (3)
Fe5^vi—Nd1—Fe6	126.506 (2)	Fe6^xviii—Fe3—Nd1^xxvii	68.355 (2)
Fe5^vi—Nd1—Fe6^vii	87.703 (2)	Fe6^xviii—Fe3—Nd2^xxvii	63.306 (2)
Fe5^v—Nd1—Fe6ⁱⁱ	45.462 (2)	Fe6^xvii—Fe3—Nd2^xxvii	63.306 (2)
Fe5^vi—Nd1—Fe6^viii	45.462 (2)	Fe6^xviii—Fe3—Fe1	112.250 (2)
Fe5^iv—Nd1—Fe6ⁱⁱ	87.703 (2)	Fe6^xvii—Fe3—Fe1	112.250 (2)
Fe5^v—Nd1—Fe6	87.703 (2)	Fe6^xvii—Fe3—Fe3^xvi	121.499 (2)
Fe5^vi—Nd1—Fe6ⁱⁱ	86.193 (2)	Fe6^xviii—Fe3—Fe3^xvi	121.499 (2)
Fe5^v—Nd1—Fe6^viii	86.193 (2)	Fe6^xviii—Fe3—Fe4	60.820 (2)
Fe6^viii—Nd1—Fe3ⁱ	104.605 (2)	Fe6^xviii—Fe3—Fe4^xvii	173.795 (4)
Fe6^vii—Nd1—Fe3ⁱ	42.741 (2)	Fe6^xviii—Fe3—Fe4ⁱⁱⁱ	63.445 (2)
Fe6ⁱⁱ—Nd1—Fe3ⁱ	144.191 (2)	Fe6^xvii—Fe3—Fe4	60.820 (2)
Fe6—Nd1—Fe3ⁱ	79.885 (2)	Fe6^xvii—Fe3—Fe4ⁱⁱⁱ	173.795 (4)
Fe6^viii—Nd1—Fe6ⁱⁱ	97.813 (3)	Fe6^xvii—Fe3—Fe4^xvii	63.445 (2)
Fe6^viii—Nd1—Fe6^vii	81.608 (3)	Fe6^xvii—Fe3—Fe5^iv	60.590 (2)
Fe6ⁱⁱ—Nd1—Fe6^vii	171.888 (2)	Fe6^xviii—Fe3—Fe5^iv	110.495 (3)
Fe6^viii—Nd1—Fe6	171.888 (2)	Fe6^xvii—Fe3—Fe5ⁱⁱⁱ	110.495 (3)
Fe6ⁱⁱ—Nd1—Fe6	81.608 (2)	Fe6^xviii—Fe3—Fe5ⁱⁱⁱ	60.590 (2)
Fe6^vii—Nd1—Fe6	97.812 (3)	Fe6^xviii—Fe3—Fe6^xvii	114.410 (4)
B1—Nd1—Fe3ⁱ	122.753 (1)	Fe1ⁱ—Fe4—Fe3	134.533 (4)
B1—Nd1—Fe4ⁱⁱ	81.002 (2)	Fe3^xxiv—Fe4—Fe1ⁱ	55.175 (3)
B1—Nd1—Fe4	81.003 (2)	Fe3ⁱ—Fe4—Fe1ⁱ	55.175 (3)
B1—Nd1—Fe5^v	41.178 (2)	Fe3^xxiv—Fe4—Fe3	152.233 (2)
B1—Nd1—Fe5ⁱⁱⁱ	41.178 (2)	Fe3^xxiv—Fe4—Fe3ⁱ	54.862 (4)
B1—Nd1—Fe5^iv	41.178 (2)	Fe3ⁱ—Fe4—Fe3	152.233 (2)
B1—Nd1—Fe5^vi	41.178 (2)	Fe3^xxiv—Fe4—Fe5^iv	103.029 (3)
B1—Nd1—Fe6	85.944 (1)	Fe3ⁱ—Fe4—Fe5^iv	131.669 (4)
B1—Nd1—Fe6^vii	85.944 (1)	Fe3ⁱ—Fe4—Fe5	57.251 (3)
B1—Nd1—Fe6ⁱⁱ	85.944 (1)	Fe3^xxiv—Fe4—Fe5ⁱⁱⁱ	131.669 (4)
B1—Nd1—Fe6^viii	85.944 (1)	Fe3^xxiv—Fe4—Fe5^vii	57.251 (3)
Fe2^ix—Nd2—Fe2^viii	170.801 (2)	Fe3ⁱ—Fe4—Fe5ⁱⁱⁱ	103.029 (3)
Fe4ⁱ—Nd2—Fe2^viii	90.9	Fe3ⁱ—Fe4—Fe5^vii	99.946 (3)
Fe4ⁱ—Nd2—Fe2^ix	90.9	Fe3^xxiv—Fe4—Fe5	99.946 (3)
Fe4^x—Nd2—Fe2^ix	90.9	Fe3^xxiv—Fe4—Fe6^vii	105.219 (3)
Fe4^x—Nd2—Fe2^viii	90.9	Fe3^xxiv—Fe4—Fe6	53.609 (2)
Fe4^x—Nd2—Fe4ⁱ	157.694 (4)	Fe3ⁱ—Fe4—Fe6^vii	53.609 (2)
Fe4^x—Nd2—Fe5^xii	113.493 (2)	Fe3ⁱ—Fe4—Fe6	105.219 (3)
Fe4ⁱ—Nd2—Fe5ⁱ	53.397 (2)	Fe5^vii—Fe4—Fe1ⁱ	53.783 (2)
Fe4ⁱ—Nd2—Fe5^xi	113.493 (2)	Fe5—Fe4—Fe1ⁱ	53.783 (2)
Fe4ⁱ—Nd2—Fe5^xii	53.397 (2)	Fe5ⁱⁱⁱ—Fe4—Fe1ⁱ	151.077 (2)
Fe4^x—Nd2—Fe5ⁱ	113.493 (2)	Fe5^iv—Fe4—Fe1ⁱ	151.077 (2)
Fe4^x—Nd2—Fe5^xi	53.397 (2)	Fe5^vii—Fe4—Fe3	104.687 (3)
Fe4ⁱ—Nd2—Fe5^x	113.493 (2)	Fe5^iv—Fe4—Fe3	56.190 (3)
Fe4^x—Nd2—Fe5^x	53.397 (2)	Fe5ⁱⁱⁱ—Fe4—Fe3	56.190 (3)
Fe4ⁱ—Nd2—Fe6^vii	51.069 (2)	Fe5—Fe4—Fe3	104.687 (3)
Fe4^x—Nd2—Fe6^xiii	137.773 (2)	Fe5^iv—Fe4—Fe5	154.784 (3)
Fe4^x—Nd2—Fe6^vii	137.773 (1)	Fe5^vii—Fe4—Fe5	101.536 (4)
Fe4^x—Nd2—Fe6^xiv	51.069 (2)	Fe5ⁱⁱⁱ—Fe4—Fe5	99.551 (3)
Fe4^x—Nd2—Fe6^viii	51.069 (2)	Fe5^iv—Fe4—Fe5ⁱⁱⁱ	56.964 (3)
Fe4ⁱ—Nd2—Fe6^xiv	137.773 (1)	Fe5ⁱⁱⁱ—Fe4—Fe5^vii	154.784 (2)
Fe4ⁱ—Nd2—Fe6^viii	137.773 (2)	Fe5^iv—Fe4—Fe5^vii	99.552 (3)
Fe4ⁱ—Nd2—Fe6^xiii	51.069 (2)	Fe6^xviii—Fe4—Fe1ⁱ	105.989 (3)
Fe5^xi—Nd2—Fe2^viii	137.136 (1)	Fe6—Fe4—Fe1ⁱ	97.193 (3)
Fe5ⁱ—Nd2—Fe2^ix	137.136 (1)	Fe6^xvii—Fe4—Fe1ⁱ	105.989 (3)
Fe5^xii—Nd2—Fe2^viii	137.136 (1)	Fe6^vii—Fe4—Fe1ⁱ	97.194 (3)
Fe5^x—Nd2—Fe2^ix	137.136 (1)	Fe6^xvii—Fe4—Fe3ⁱ	154.993 (3)
Fe5^x—Nd2—Fe2^viii	49.380 (1)	Fe6^xvii—Fe4—Fe3	52.387 (2)
Fe5^xii—Nd2—Fe2^ix	49.380 (1)	Fe6^vii—Fe4—Fe3	99.249 (2)
Fe5^xi—Nd2—Fe2^ix	49.380 (1)	Fe6^xvii—Fe4—Fe3^xxiv	101.745 (2)
Fe5ⁱ—Nd2—Fe2^viii	49.380 (1)	Fe6—Fe4—Fe3	99.249 (2)
Fe5^xii—Nd2—Fe5^xi	60.932 (3)	Fe6^xviii—Fe4—Fe3ⁱ	101.745 (2)
Fe5^xi—Nd2—Fe5ⁱ	118.562 (3)	Fe6^xviii—Fe4—Fe3	52.387 (2)
Fe5^x—Nd2—Fe5^xi	87.934 (2)	Fe6^xviii—Fe4—Fe3^xxiv	154.993 (3)
Fe5^x—Nd2—Fe5^xii	118.562 (3)	Fe6^xviii—Fe4—Fe5	55.941 (2)
Fe5^xii—Nd2—Fe5ⁱ	87.934 (2)	Fe6^xvii—Fe4—Fe5^iv	56.104 (2)
Fe5^x—Nd2—Fe5ⁱ	60.932 (3)	Fe6—Fe4—Fe5^vii	55.471 (2)
Fe5^xi—Nd2—Fe6^vii	163.067 (2)	Fe6—Fe4—Fe5^iv	54.506 (2)
Fe5^xii—Nd2—Fe6^xiii	48.655 (2)	Fe6^xviii—Fe4—Fe5^iv	99.772 (3)
Fe5ⁱ—Nd2—Fe6^xiii	104.432 (2)	Fe6—Fe4—Fe5ⁱⁱⁱ	107.774 (3)
Fe5ⁱ—Nd2—Fe6^vii	48.655 (2)	Fe6^vii—Fe4—Fe5^vii	150.707 (4)
Fe5^xi—Nd2—Fe6^xiii	92.684 (2)	Fe6^xviii—Fe4—Fe5ⁱⁱⁱ	56.104 (2)
Fe5ⁱ—Nd2—Fe6^viii	92.684 (2)	Fe6—Fe4—Fe5	150.707 (4)
Fe5^x—Nd2—Fe6^xiii	163.067 (2)	Fe6^xvii—Fe4—Fe5ⁱⁱⁱ	99.772 (3)
Fe5^xii—Nd2—Fe6^vii	104.432 (2)	Fe6^vii—Fe4—Fe5ⁱⁱⁱ	54.505 (2)
Fe5^x—Nd2—Fe6^xiv	104.432 (2)	Fe6^xvii—Fe4—Fe5^vii	55.941 (2)
Fe5ⁱ—Nd2—Fe6^xiv	163.067 (2)	Fe6^xvii—Fe4—Fe5	128.425 (4)
Fe5^x—Nd2—Fe6^vii	92.684 (2)	Fe6^xviii—Fe4—Fe5^vii	128.424 (4)
Fe5^x—Nd2—Fe6^viii	48.655 (2)	Fe6^vii—Fe4—Fe5^iv	107.774 (3)
Fe5^xi—Nd2—Fe6^viii	104.432 (2)	Fe6^vii—Fe4—Fe5	55.471 (2)
Fe5^xii—Nd2—Fe6^xiv	92.684 (2)	Fe6^xviii—Fe4—Fe6	151.397 (4)
Fe5^xi—Nd2—Fe6^xiv	48.655 (2)	Fe6—Fe4—Fe6^vii	136.510 (4)
Fe5^xii—Nd2—Fe6^viii	163.067 (2)	Fe6^xviii—Fe4—Fe6^xvii	99.402 (4)
Fe6^xiii—Nd2—Fe2^ix	47.438 (2)	Fe6^xviii—Fe4—Fe6^vii	57.394 (3)
Fe6^vii—Nd2—Fe2^viii	47.438 (1)	Fe6^xvii—Fe4—Fe6^vii	151.397 (4)
Fe6^viii—Nd2—Fe2^ix	129.043 (2)	Fe6^xvii—Fe4—Fe6	57.393 (3)
Fe6^vii—Nd2—Fe2^ix	129.043 (2)	Nd2^xxvii—Fe5—Nd1ⁱ	118.763 (3)
Fe6^xiv—Nd2—Fe2^viii	129.043 (2)	Fe1ⁱ—Fe5—Nd1ⁱ	113.175 (3)
Fe6^xiv—Nd2—Fe2^ix	47.438 (1)	Fe1ⁱ—Fe5—Nd2^xxvii	69.071 (2)
Fe6^xiii—Nd2—Fe2^viii	129.043 (2)	Fe1ⁱ—Fe5—Fe2^xviii	130.769 (3)
Fe6^viii—Nd2—Fe2^viii	47.438 (2)	Fe1ⁱ—Fe5—Fe3ⁱ	59.191 (3)
Fe6^viii—Nd2—Fe6^xiv	81.878 (3)	Fe1ⁱ—Fe5—Fe4	63.546 (3)
Fe6^xiii—Nd2—Fe6^xiv	88.472 (3)	Fe1ⁱ—Fe5—Fe4ⁱ	111.037 (3)
Fe6^xiii—Nd2—Fe6^vii	81.878 (3)	Fe1ⁱ—Fe5—Fe5^xxiii	58.758 (1)
Fe6^vii—Nd2—Fe6^xiv	146.311 (3)	Fe1ⁱ—Fe5—Fe6^xviii	118.586 (3)
Fe6^viii—Nd2—Fe6^xiii	146.311 (3)	Fe1ⁱ—Fe5—Fe6^vii	108.667 (3)
Fe6^viii—Nd2—Fe6^vii	88.472 (3)	Fe2^xviii—Fe5—Nd1ⁱ	72.886 (2)
Fe1^xv—Fe1—Nd2^xxv	63.810 (2)	Fe2^xviii—Fe5—Nd2^xxvii	66.414 (2)
Fe3—Fe1—Nd2^xxv	112.691 (2)	Fe2^xviii—Fe5—Fe3ⁱ	163.955 (3)
Fe3^xvi—Fe1—Nd2^xxv	112.691 (2)	Fe2^xviii—Fe5—Fe4ⁱ	114.903 (3)
Fe3^xvi—Fe1—Fe1^xv	150.930 (3)	Fe2^xviii—Fe5—Fe4	111.064 (3)
Fe3—Fe1—Fe1^xv	150.931 (2)	Fe2^xviii—Fe5—Fe5^xxiii	134.649 (1)
Fe3^xvi—Fe1—Fe3	58.139 (5)	Fe3ⁱ—Fe5—Nd1ⁱ	116.999 (3)
Fe3^xvi—Fe1—Fe4^xvii	59.972 (3)	Fe3ⁱ—Fe5—Nd2^xxvii	114.398 (3)
Fe3—Fe1—Fe4^xvii	59.972 (3)	Fe3ⁱ—Fe5—Fe4ⁱ	63.149 (3)
Fe3^xvi—Fe1—Fe4ⁱⁱⁱ	59.972 (3)	Fe3ⁱ—Fe5—Fe4	59.443 (3)
Fe3—Fe1—Fe4ⁱⁱⁱ	59.972 (3)	Fe3ⁱ—Fe5—Fe5^xxiii	59.978 (2)
Fe4ⁱⁱⁱ—Fe1—Nd2^xxv	61.118 (3)	Fe4ⁱ—Fe5—Nd1ⁱ	65.207 (3)
Fe4^xvii—Fe1—Nd2^xxv	171.262 (4)	Fe4—Fe5—Nd1ⁱ	175.891 (3)
Fe4^xvii—Fe1—Fe1^xv	124.928 (3)	Fe4—Fe5—Nd2^xxvii	63.005 (2)
Fe4ⁱⁱⁱ—Fe1—Fe1^xv	124.928 (3)	Fe4ⁱ—Fe5—Nd2^xxvii	175.834 (3)
Fe4ⁱⁱⁱ—Fe1—Fe4^xvii	110.144 (5)	Fe4ⁱ—Fe5—Fe4	113.127 (3)
Fe5^xvii—Fe1—Nd2^xxv	119.440 (2)	Fe5^xxiii—Fe5—Nd1ⁱ	65.085 (1)
Fe5^iv—Fe1—Nd2^xxv	119.440 (2)	Fe5^xxiii—Fe5—Nd2^xxvii	120.718 (1)
Fe5ⁱⁱⁱ—Fe1—Nd2^xxv	63.941 (2)	Fe5^xxiii—Fe5—Fe4ⁱ	61.518 (2)
Fe5^xviii—Fe1—Nd2^xxv	63.941 (2)	Fe5^xxiii—Fe5—Fe4	110.808 (2)
Fe5^xvii—Fe1—Fe1^xv	93.391 (3)	Fe6^xii—Fe5—Nd1ⁱ	71.707 (2)
Fe5ⁱⁱⁱ—Fe1—Fe1^xv	93.391 (3)	Fe6^vii—Fe5—Nd1ⁱ	119.858 (3)
Fe5^iv—Fe1—Fe1^xv	93.391 (3)	Fe6^xviii—Fe5—Nd1ⁱ	124.160 (2)
Fe5^xviii—Fe1—Fe1^xv	93.391 (3)	Fe6^xii—Fe5—Nd2^xxvii	117.627 (3)
Fe5ⁱⁱⁱ—Fe1—Fe3^xvi	111.267 (4)	Fe6^xviii—Fe5—Nd2^xxvii	65.783 (2)
Fe5^iv—Fe1—Fe3	62.217 (3)	Fe6^vii—Fe5—Nd2^xxvii	115.454 (3)
Fe5^xviii—Fe1—Fe3	111.267 (4)	Fe6^xii—Fe5—Fe1ⁱ	169.418 (4)
Fe5^xviii—Fe1—Fe3^xvi	62.217 (3)	Fe6^vii—Fe5—Fe2^xviii	108.572 (3)
Fe5ⁱⁱⁱ—Fe1—Fe3	62.217 (3)	Fe6^xviii—Fe5—Fe2^xviii	58.305 (2)
Fe5^xvii—Fe1—Fe3^xvi	62.217 (3)	Fe6^xii—Fe5—Fe2^xviii	59.105 (2)
Fe5^xvii—Fe1—Fe3	111.267 (4)	Fe6^xviii—Fe5—Fe3ⁱ	106.611 (3)
Fe5^iv—Fe1—Fe3^xvi	111.267 (4)	Fe6^xii—Fe5—Fe3ⁱ	110.298 (3)
Fe5^xvii—Fe1—Fe4^xvii	62.671 (2)	Fe6^vii—Fe5—Fe3ⁱ	55.915 (3)
Fe5^xviii—Fe1—Fe4^xvii	113.039 (3)	Fe6^xii—Fe5—Fe4ⁱ	61.636 (2)
Fe5^xviii—Fe1—Fe4ⁱⁱⁱ	62.671 (2)	Fe6^vii—Fe5—Fe4ⁱ	60.435 (2)
Fe5^iv—Fe1—Fe4ⁱⁱⁱ	113.039 (3)	Fe6^xviii—Fe5—Fe4	59.843 (2)
Fe5^iv—Fe1—Fe4^xvii	62.671 (2)	Fe6^vii—Fe5—Fe4	60.500 (2)
Fe5ⁱⁱⁱ—Fe1—Fe4^xvii	113.039 (3)	Fe6^xviii—Fe5—Fe4ⁱ	111.235 (3)
Fe5^xvii—Fe1—Fe4ⁱⁱⁱ	113.039 (3)	Fe6^xii—Fe5—Fe4	111.092 (3)
Fe5ⁱⁱⁱ—Fe1—Fe4ⁱⁱⁱ	62.671 (2)	Fe6^xviii—Fe5—Fe5^xxiii	166.286 (2)
Fe5^iv—Fe1—Fe5ⁱⁱⁱ	62.484 (3)	Fe6^vii—Fe5—Fe5^xxiii	106.572 (2)
Fe5^xviii—Fe1—Fe5^xvii	62.484 (3)	Fe6^xii—Fe5—Fe5^xxiii	118.560 (2)
Fe5ⁱⁱⁱ—Fe1—Fe5^xvii	173.218 (6)	Fe6^xii—Fe5—Fe6^xviii	61.236 (3)
Fe5^iv—Fe1—Fe5^xviii	173.218 (6)	Fe6^vii—Fe5—Fe6^xviii	60.560 (2)
Fe5^iv—Fe1—Fe5^xvii	117.065 (3)	Fe6^xii—Fe5—Fe6^vii	61.447 (3)
Fe5ⁱⁱⁱ—Fe1—Fe5^xviii	117.065 (3)	B1ⁱ—Fe5—Nd1ⁱ	64.98 (3)
B1^xv—Fe1—Nd2^xxv	72.698 (7)	B1ⁱ—Fe5—Nd2^xxvii	75.315 (18)
B1—Fe1—Nd2^xxv	72.698 (7)	B1ⁱ—Fe5—Fe1ⁱ	53.15 (2)
B1—Fe1—Fe1^xv	47.633 (19)	B1ⁱ—Fe5—Fe2^xviii	95.376 (10)
B1^xv—Fe1—Fe1^xv	47.633 (19)	B1ⁱ—Fe5—Fe3ⁱ	100.311 (12)
B1^xv—Fe1—Fe3^xvi	103.297 (19)	B1ⁱ—Fe5—Fe4ⁱ	108.204 (17)
B1^xv—Fe1—Fe3	161.436 (19)	B1ⁱ—Fe5—Fe4	112.89 (3)
B1—Fe1—Fe3	103.297 (19)	B1ⁱ—Fe5—Fe5^xxiii	52.078 (6)
B1—Fe1—Fe3^xvi	161.437 (19)	B1ⁱ—Fe5—Fe6^xviii	139.111 (11)
B1—Fe1—Fe4ⁱⁱⁱ	112.695 (9)	B1ⁱ—Fe5—Fe6^xii	134.86 (3)
B1—Fe1—Fe4^xvii	112.695 (9)	B1ⁱ—Fe5—Fe6^vii	155.989 (8)
B1^xv—Fe1—Fe4^xvii	112.695 (9)	Nd2^xiv—Fe6—Nd1	73.511 (2)
B1^xv—Fe1—Fe4ⁱⁱⁱ	112.695 (9)	Fe2—Fe6—Nd1	70.286 (2)
B1—Fe1—Fe5ⁱⁱⁱ	53.820 (14)	Fe2—Fe6—Nd2^xiv	67.322 (2)
B1^xv—Fe1—Fe5^iv	132.071 (14)	Fe2—Fe6—Fe4^xxiv	117.982 (3)
B1^xv—Fe1—Fe5^xviii	53.820 (14)	Fe2—Fe6—Fe4	120.218 (3)
B1^xv—Fe1—Fe5^xvii	53.820 (14)	Fe2—Fe6—Fe5^vii	167.597 (3)
B1—Fe1—Fe5^iv	53.820 (14)	Fe2—Fe6—Fe5^xix	61.981 (2)
B1—Fe1—Fe5^xvii	132.071 (14)	Fe2—Fe6—Fe6^xvii	110.728 (3)
B1—Fe1—Fe5^xviii	132.071 (14)	Fe2—Fe6—Fe6^xxiv	110.728 (3)
B1^xv—Fe1—Fe5ⁱⁱⁱ	132.071 (14)	Fe2—Fe6—Fe6^xxii	59.323 (2)
B1^xv—Fe1—B1	95.27 (4)	Fe3^xxiv—Fe6—Nd1	68.905 (3)
Nd1—Fe2—Nd1^xxi	180.0	Fe3^xxiv—Fe6—Nd2^xiv	72.554 (2)
Nd2^xxvi—Fe2—Nd1	108.552 (1)	Fe3^xxiv—Fe6—Fe2	128.869 (3)
Nd2^xxvi—Fe2—Nd1^xxi	71.448 (1)	Fe3^xxiv—Fe6—Fe4	62.946 (3)
Nd2^xiv—Fe2—Nd1^xxi	108.552 (1)	Fe3^xxiv—Fe6—Fe4^xxiv	66.792 (3)
Nd2^xiv—Fe2—Nd1	71.448 (1)	Fe3^xxiv—Fe6—Fe5^vii	63.495 (3)
Nd2^xxvi—Fe2—Nd2^xiv	180.0	Fe3^xxiv—Fe6—Fe5^iv	119.659 (3)
Fe5^xx—Fe2—Nd1^xxi	60.215 (2)	Fe3^xxiv—Fe6—Fe5^xix	125.405 (3)
Fe5^xix—Fe2—Nd1	119.786 (2)	Fe3^xxiv—Fe6—Fe6^xxiv	114.034 (4)
Fe5^iv—Fe2—Nd1^xxi	119.785 (2)	Fe3^xxiv—Fe6—Fe6^xvii	112.269 (4)
Fe5^v—Fe2—Nd1	60.214 (2)	Fe3^xxiv—Fe6—Fe6^xxii	171.631 (3)
Fe5^xix—Fe2—Nd1^xxi	60.215 (2)	Fe4—Fe6—Nd1	62.646 (2)
Fe5^iv—Fe2—Nd1	60.214 (1)	Fe4^xxiv—Fe6—Nd1	125.395 (2)
Fe5^v—Fe2—Nd1^xxi	119.785 (2)	Fe4—Fe6—Nd2^xiv	125.601 (3)
Fe5^xx—Fe2—Nd1	119.786 (1)	Fe4^xxiv—Fe6—Nd2^xiv	64.049 (2)
Fe5^v—Fe2—Nd2^xxvi	64.205 (2)	Fe4^xxiv—Fe6—Fe4	118.670 (2)
Fe5^v—Fe2—Nd2^xiv	115.795 (2)	Fe5^xix—Fe6—Nd1	125.689 (3)
Fe5^xx—Fe2—Nd2^xiv	64.205 (1)	Fe5^vii—Fe6—Nd1	119.823 (3)
Fe5^xix—Fe2—Nd2^xxvi	115.795 (2)	Fe5^iv—Fe6—Nd1	62.831 (2)
Fe5^xix—Fe2—Nd2^xiv	64.205 (2)	Fe5^vii—Fe6—Nd2^xiv	120.958 (3)
Fe5^xx—Fe2—Nd2^xxvi	115.795 (2)	Fe5^xix—Fe6—Nd2^xiv	65.561 (2)
Fe5^iv—Fe2—Nd2^xxvi	64.205 (1)	Fe5^iv—Fe6—Nd2^xiv	121.714 (3)
Fe5^iv—Fe2—Nd2^xiv	115.795 (2)	Fe5^iv—Fe6—Fe2	62.914 (2)
Fe5^v—Fe2—Fe5^iv	73.944 (3)	Fe5^xix—Fe6—Fe4	168.837 (3)
Fe5^v—Fe2—Fe5^xx	106.056 (3)	Fe5^iv—Fe6—Fe4	63.860 (3)
Fe5^v—Fe2—Fe5^xix	180.0	Fe5^vii—Fe6—Fe4	64.029 (3)
Fe5^xix—Fe2—Fe5^iv	106.056 (3)	Fe5^iv—Fe6—Fe4^xxiv	171.773 (3)
Fe5^xx—Fe2—Fe5^iv	180.0	Fe5^vii—Fe6—Fe4^xxiv	63.461 (3)
Fe5^xix—Fe2—Fe5^xx	73.944 (3)	Fe5^xix—Fe6—Fe4^xxiv	64.216 (3)
Fe6—Fe2—Nd1^xxi	114.170 (2)	Fe5^iv—Fe6—Fe5^vii	113.749 (3)
Fe6ⁱⁱ—Fe2—Nd1^xxi	114.170 (2)	Fe5^iv—Fe6—Fe5^xix	111.719 (3)
Fe6—Fe2—Nd1	65.830 (2)	Fe5^vii—Fe6—Fe5^xix	111.464 (3)
Fe6ⁱⁱ—Fe2—Nd1	65.830 (2)	Fe5^iv—Fe6—Fe6^xxiv	110.080 (2)
Fe6^xxii—Fe2—Nd1^xxi	65.830 (2)	Fe5^xix—Fe6—Fe6^xxii	58.087 (2)
Fe6^xxii—Fe2—Nd1	114.170 (2)	Fe5^vii—Fe6—Fe6^xxii	108.356 (2)
Fe6^xxi—Fe2—Nd1	114.170 (2)	Fe5^vii—Fe6—Fe6^xxiv	58.180 (3)
Fe6^xxi—Fe2—Nd1^xxi	65.830 (2)	Fe5^vii—Fe6—Fe6^xvii	59.917 (3)
Fe6^xxi—Fe2—Nd2^xiv	114.761 (2)	Fe5^xix—Fe6—Fe6^xvii	107.960 (2)
Fe6^xxi—Fe2—Nd2^xxvi	65.239 (2)	Fe5^iv—Fe6—Fe6^xxii	60.678 (3)
Fe6^xxii—Fe2—Nd2^xxvi	65.239 (2)	Fe5^xix—Fe6—Fe6^xxiv	59.524 (3)
Fe6ⁱⁱ—Fe2—Nd2^xiv	65.239 (2)	Fe5^iv—Fe6—Fe6^xvii	60.374 (3)
Fe6ⁱⁱ—Fe2—Nd2^xxvi	114.761 (2)	Fe6^xxii—Fe6—Nd1	116.132 (2)
Fe6^xxii—Fe2—Nd2^xiv	114.761 (2)	Fe6^xxiv—Fe6—Nd1	171.906 (3)
Fe6—Fe2—Nd2^xiv	65.239 (2)	Fe6^xvii—Fe6—Nd1	112.028 (3)
Fe6—Fe2—Nd2^xxvi	114.761 (2)	Fe6^xxii—Fe6—Nd2^xiv	114.855 (2)
Fe6—Fe2—Fe5^xx	122.019 (2)	Fe6^xxiv—Fe6—Nd2^xiv	114.452 (3)
Fe6ⁱⁱ—Fe2—Fe5^xx	59.713 (2)	Fe6^xvii—Fe6—Nd2^xiv	173.493 (3)
Fe6—Fe2—Fe5^v	120.287 (2)	Fe6^xvii—Fe6—Fe4	60.877 (3)
Fe6^xxii—Fe2—Fe5^iv	59.713 (2)	Fe6^xvii—Fe6—Fe4^xxiv	113.206 (3)
Fe6ⁱⁱ—Fe2—Fe5^v	57.981 (2)	Fe6^xxii—Fe6—Fe4	112.565 (3)
Fe6—Fe2—Fe5^iv	57.981 (2)	Fe6^xxiv—Fe6—Fe4^xxiv	61.730 (3)
Fe6^xxii—Fe2—Fe5^xix	57.981 (2)	Fe6^xxii—Fe6—Fe4^xxiv	112.131 (3)
Fe6^xxii—Fe2—Fe5^xx	120.287 (2)	Fe6^xxiv—Fe6—Fe4	111.338 (3)
Fe6^xxi—Fe2—Fe5^v	59.713 (2)	Fe6^xxii—Fe6—Fe6^xxiv	60.034 (1)
Fe6^xxi—Fe2—Fe5^iv	122.019 (2)	Fe6^xvii—Fe6—Fe6^xxiv	59.933 (3)
Fe6^xxii—Fe2—Fe5^v	122.019 (2)	Fe6^xxii—Fe6—Fe6^xvii	60.034 (2)
Fe6ⁱⁱ—Fe2—Fe5^xix	122.019 (2)	Fe1^xv—B1—Nd1	137.634 (19)
Fe6^xxi—Fe2—Fe5^xix	120.287 (3)	Fe1—B1—Nd1	137.633 (19)
Fe6ⁱⁱ—Fe2—Fe5^iv	120.287 (2)	Fe1^xv—B1—Fe1	84.73 (4)
Fe6^xxi—Fe2—Fe5^xx	57.981 (2)	Fe1—B1—Fe5^v	134.67 (3)
Fe6—Fe2—Fe5^xix	59.713 (2)	Fe1^xv—B1—Fe5^v	73.032 (10)
Fe6ⁱⁱ—Fe2—Fe6^xxii	180.0	Fe1^xv—B1—Fe5ⁱⁱⁱ	134.67 (3)
Fe6^xxi—Fe2—Fe6^xxii	118.648 (3)	Fe1^xv—B1—Fe5^iv	134.67 (3)
Fe6^xxii—Fe2—Fe6	61.352 (3)	Fe1—B1—Fe5^vi	134.67 (3)
Fe6^xxi—Fe2—Fe6	180.0	Fe1—B1—Fe5^iv	73.031 (10)
Fe6ⁱⁱ—Fe2—Fe6	118.648 (3)	Fe1—B1—Fe5ⁱⁱⁱ	73.031 (10)
Fe6^xxi—Fe2—Fe6ⁱⁱ	61.352 (3)	Fe1^xv—B1—Fe5^vi	73.032 (10)
Nd1^xvii—Fe3—Nd1^xxvii	65.506 (2)	Fe5^v—B1—Nd1	73.85 (3)
Nd2^xxvii—Fe3—Nd1^xxvii	70.741 (2)	Fe5ⁱⁱⁱ—B1—Nd1	73.84 (3)
Nd2^xxvii—Fe3—Nd1^xvii	70.741 (2)	Fe5^iv—B1—Nd1	73.84 (3)
Fe1—Fe3—Nd1^xvii	118.663 (3)	Fe5^vi—B1—Nd1	73.85 (3)
Fe1—Fe3—Nd1^xxvii	118.663 (3)	Fe5^iv—B1—Fe5ⁱⁱⁱ	75.844 (12)
Fe1—Fe3—Nd2^xxvii	168.317 (3)	Fe5^v—B1—Fe5^vi	75.844 (12)
Fe1—Fe3—Fe4^xvii	64.854 (2)	Fe5ⁱⁱⁱ—B1—Fe5^vi	95.149 (17)
Fe1—Fe3—Fe4ⁱⁱⁱ	64.854 (2)	Fe5ⁱⁱⁱ—B1—Fe5^v	147.69 (5)
Fe1—Fe3—Fe4	108.531 (4)	Fe5^iv—B1—Fe5^vi	147.69 (5)
Fe1—Fe3—Fe5^iv	58.592 (3)	Fe5^iv—B1—Fe5^v	95.149 (17)
Fe1—Fe3—Fe5ⁱⁱⁱ	58.592 (3)

Symmetry codes: (i) y+1/2, −x+1/2, −z+1/2; (ii) x, y, −z; (iii) −y+1/2, x−1/2, −z+1/2; (iv) x−1/2, −y+1/2, −z+1/2; (v) x−1/2, −y+1/2, z−1/2; (vi) −y+1/2, x−1/2, z−1/2; (vii) y, x, z; (viii) y, x, −z; (ix) x+1, y, z; (x) y+1/2, −x+1/2, z−1/2; (xi) x+1/2, −y+1/2, z−1/2; (xii) x+1/2, −y+1/2, −z+1/2; (xiii) −x+1, −y+1, z; (xiv) −x+1, −y+1, −z; (xv) −x, −y, −z; (xvi) −x, −y, z; (xvii) y−1/2, −x+1/2, −z+1/2; (xviii) −x+1/2, y−1/2, −z+1/2; (xix) −x+1/2, y+1/2, −z+1/2; (xx) −x+1/2, y+1/2, z−1/2; (xxi) −x, −y+1, −z; (xxii) −x, −y+1, z; (xxiii) −y+1, −x+1, z; (xxiv) −y+1/2, x+1/2, −z+1/2; (xxv) −x+1, −y, −z; (xxvi) x−1, y, z; (xxvii) −y+1/2, x−1/2, z+1/2.

(nd2fe14b_200k) top

Crystal data top

BFe₁₄Nd₂	D_x = 7.573 Mg m⁻³
M_r = 1081.19	Synchrotron radiation, λ = 0.2482 Å
Tetragonal, P4₂/mnm	Cell parameters from 4164 reflections
a = 8.81530 (14) Å	θ = 1.8–18.1°
c = 12.2028 (2) Å	µ = 4.30 mm⁻¹
V = 948.27 (3) Å³	T = 200 K
Z = 4	Block, black
F(000) = 1956	0.13 × 0.06 × 0.03 mm

Data collection top

Kappa goniometer diffractometer	R_int = 0.047
Absorption correction: multi-scan SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0775 before and 0.0590 after correction. The Ratio of minimum to maximum transmission is 0.7638. The λ/2 correction factor is Not present.	θ_max = 18.1°, θ_min = 1.8°
T_min = 0.594, T_max = 0.801	h = −22→22
143551 measured reflections	k = −22→22
4164 independent reflections	l = −30→30
4059 reflections with I > 2σ(I)

Refinement top

Refinement on F²	51 parameters
Least-squares matrix: full	0 restraints
R[F² > 2σ(F²)] = 0.009	w = 1/[σ²(F_o²) + (0.0113P)²] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.022	(Δ/σ)_max = 0.003
S = 1.07	Δρ_max = 0.75 e Å⁻³
4164 reflections	Δρ_min = −2.31 e Å⁻³

Special details top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Nd1	0.35692 (2)	0.35692 (2)	0.000000	0.00461 (1)
Nd2	0.77006 (2)	0.22994 (2)	0.000000	0.00451 (1)
Fe1	0.000000	0.000000	0.11531 (2)	0.00391 (1)
Fe2	0.000000	0.500000	0.000000	0.00438 (1)
Fe3	0.09805 (2)	0.09805 (2)	0.29561 (2)	0.00453 (1)
Fe4	0.31749 (2)	0.31749 (2)	0.25420 (2)	0.00454 (1)
Fe5	0.56700 (2)	0.22479 (2)	0.37234 (2)	0.00434 (1)
Fe6	0.13979 (2)	0.53689 (2)	0.17603 (2)	0.00409 (1)
B1	0.12421 (8)	0.12421 (8)	0.000000	0.00646 (11)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Nd1	0.00474 (1)	0.00474 (1)	0.00435 (1)	−0.00060 (1)	0.000	0.000
Nd2	0.00490 (1)	0.00490 (1)	0.00374 (1)	−0.00089 (1)	0.000	0.000
Fe1	0.00384 (2)	0.00384 (2)	0.00403 (3)	−0.00052 (2)	0.000	0.000
Fe2	0.00520 (3)	0.00434 (3)	0.00360 (3)	−0.00004 (2)	0.000	0.000
Fe3	0.00440 (1)	0.00440 (1)	0.00478 (2)	0.00025 (2)	−0.00020 (1)	−0.00020 (1)
Fe4	0.00466 (1)	0.00466 (1)	0.00431 (2)	0.00025 (2)	0.00014 (1)	0.00014 (1)
Fe5	0.00444 (2)	0.00370 (2)	0.00487 (2)	−0.00014 (1)	−0.00014 (1)	−0.00042 (1)
Fe6	0.00400 (2)	0.00409 (2)	0.00418 (2)	−0.00012 (1)	−0.00022 (1)	−0.00001 (1)
B1	0.00748 (17)	0.00748 (17)	0.0044 (2)	−0.0011 (2)	0.000	0.000

Geometric parameters (Å, º) top

Nd1—Fe3ⁱ	3.3010 (1)	Fe1—B1	2.0923 (8)
Nd1—Fe4	3.1407 (1)	Fe2—Fe5^iv	2.5889 (1)
Nd1—Fe4ⁱⁱ	3.1406 (1)	Fe2—Fe5^xix	2.5889 (1)
Nd1—Fe5ⁱⁱⁱ	3.0785 (1)	Fe2—Fe5^xx	2.5889 (1)
Nd1—Fe5^iv	3.0785 (1)	Fe2—Fe5^v	2.5889 (1)
Nd1—Fe5^v	3.0785 (1)	Fe2—Fe6	2.4977 (1)
Nd1—Fe5^vi	3.0785 (1)	Fe2—Fe6ⁱⁱ	2.4977 (1)
Nd1—Fe6^vii	3.2855 (1)	Fe2—Fe6^xxi	2.4977 (1)
Nd1—Fe6	3.2855 (1)	Fe2—Fe6^xxii	2.4977 (1)
Nd1—Fe6^viii	3.2855 (1)	Fe3—Fe3^xvi	2.4448 (2)
Nd1—Fe6ⁱⁱ	3.2855 (1)	Fe3—Fe4ⁱⁱⁱ	2.6534 (1)
Nd1—B1	2.9011 (10)	Fe3—Fe4	2.7820 (1)
Nd2—Fe2^ix	3.1267 (1)	Fe3—Fe4^xvii	2.6534 (1)
Nd2—Fe2^viii	3.1267 (1)	Fe3—Fe5^iv	2.5912 (1)
Nd2—Fe4^x	3.0572 (1)	Fe3—Fe5ⁱⁱⁱ	2.5912 (1)
Nd2—Fe4ⁱ	3.0572 (1)	Fe3—Fe6^xviii	2.3981 (1)
Nd2—Fe5^xi	3.0721 (1)	Fe3—Fe6^xvii	2.3981 (1)
Nd2—Fe5^x	3.0721 (1)	Fe4—Fe5	2.7539 (1)
Nd2—Fe5ⁱ	3.0721 (1)	Fe4—Fe5ⁱⁱⁱ	2.7202 (1)
Nd2—Fe5^xii	3.0721 (1)	Fe4—Fe5^iv	2.7202 (1)
Nd2—Fe6^vii	3.0774 (1)	Fe4—Fe5^vii	2.7539 (1)
Nd2—Fe6^xiii	3.0774 (1)	Fe4—Fe6^xviii	2.6429 (1)
Nd2—Fe6^viii	3.0774 (1)	Fe4—Fe6^vii	2.6654 (1)
Nd2—Fe6^xiv	3.0774 (1)	Fe4—Fe6^xvii	2.6429 (1)
Fe1—Fe1^xv	2.8142 (2)	Fe4—Fe6	2.6655 (1)
Fe1—Fe3	2.5169 (1)	Fe5—Fe5^xxiii	2.5958 (1)
Fe1—Fe3^xvi	2.5170 (1)	Fe5—Fe6^vii	2.5240 (1)
Fe1—Fe4^xvii	2.7772 (1)	Fe5—Fe6^xviii	2.5328 (1)
Fe1—Fe4ⁱⁱⁱ	2.7772 (1)	Fe5—Fe6^xii	2.4661 (1)
Fe1—Fe5^xvii	2.5015 (1)	Fe5—B1ⁱ	2.1102 (3)
Fe1—Fe5^xviii	2.5015 (1)	Fe6—Fe6^xxiv	2.5510 (1)
Fe1—Fe5^iv	2.5015 (1)	Fe6—Fe6^xvii	2.5511 (1)
Fe1—Fe5ⁱⁱⁱ	2.5015 (1)	Fe6—Fe6^xxi	2.5490 (1)
Fe1—B1^xv	2.0924 (8)

Fe4ⁱⁱ—Nd1—Fe3ⁱ	146.184 (2)	Fe3^xvi—Fe3—Nd1^xxvii	68.266 (2)
Fe4—Nd1—Fe3ⁱ	48.572 (2)	Fe3^xvi—Fe3—Nd1^xvii	68.266 (2)
Fe4ⁱⁱ—Nd1—Fe4	161.991 (4)	Fe3^xvi—Fe3—Nd2^xxvii	130.689 (2)
Fe4ⁱⁱ—Nd1—Fe6	129.397 (1)	Fe3^xvi—Fe3—Fe1	60.944 (2)
Fe4ⁱⁱ—Nd1—Fe6^vii	129.398 (1)	Fe3^xvi—Fe3—Fe4^xvii	62.569 (2)
Fe4—Nd1—Fe6^viii	129.398 (1)	Fe3^xvi—Fe3—Fe4ⁱⁱⁱ	62.569 (2)
Fe4—Nd1—Fe6^vii	48.946 (1)	Fe3^xvi—Fe3—Fe4	169.534 (3)
Fe4ⁱⁱ—Nd1—Fe6ⁱⁱ	48.946 (1)	Fe3^xvi—Fe3—Fe5ⁱⁱⁱ	110.577 (2)
Fe4—Nd1—Fe6	48.947 (1)	Fe3^xvi—Fe3—Fe5^iv	110.577 (2)
Fe4ⁱⁱ—Nd1—Fe6^viii	48.946 (1)	Fe4ⁱⁱⁱ—Fe3—Nd1^xvii	117.765 (3)
Fe4—Nd1—Fe6ⁱⁱ	129.398 (1)	Fe4—Fe3—Nd1^xvii	120.091 (3)
Fe5^vi—Nd1—Fe3ⁱ	129.258 (2)	Fe4^xvii—Fe3—Nd1^xvii	62.556 (2)
Fe5ⁱⁱⁱ—Nd1—Fe3ⁱ	82.424 (2)	Fe4—Fe3—Nd1^xxvii	120.091 (3)
Fe5^v—Nd1—Fe3ⁱ	160.919 (2)	Fe4ⁱⁱⁱ—Fe3—Nd1^xxvii	62.556 (2)
Fe5^iv—Nd1—Fe3ⁱ	100.393 (2)	Fe4^xvii—Fe3—Nd1^xxvii	117.765 (3)
Fe5^v—Nd1—Fe4	112.459 (2)	Fe4^xvii—Fe3—Nd2^xxvii	118.296 (2)
Fe5^iv—Nd1—Fe4ⁱⁱ	112.458 (2)	Fe4ⁱⁱⁱ—Fe3—Nd2^xxvii	118.296 (2)
Fe5^iv—Nd1—Fe4	51.862 (2)	Fe4—Fe3—Nd2^xxvii	59.777 (3)
Fe5ⁱⁱⁱ—Nd1—Fe4ⁱⁱ	112.458 (2)	Fe4^xvii—Fe3—Fe4	114.293 (2)
Fe5^v—Nd1—Fe4ⁱⁱ	51.862 (2)	Fe4ⁱⁱⁱ—Fe3—Fe4	114.293 (2)
Fe5ⁱⁱⁱ—Nd1—Fe4	51.862 (2)	Fe4^xvii—Fe3—Fe4ⁱⁱⁱ	118.074 (4)
Fe5^vi—Nd1—Fe4ⁱⁱ	51.862 (2)	Fe5ⁱⁱⁱ—Fe3—Nd1^xvii	176.776 (3)
Fe5^vi—Nd1—Fe4	112.459 (2)	Fe5^iv—Fe3—Nd1^xxvii	176.776 (3)
Fe5^v—Nd1—Fe5^vi	49.869 (2)	Fe5ⁱⁱⁱ—Fe3—Nd1^xxvii	117.200 (2)
Fe5^iv—Nd1—Fe5ⁱⁱⁱ	49.869 (2)	Fe5^iv—Fe3—Nd1^xvii	117.200 (2)
Fe5^vi—Nd1—Fe5ⁱⁱⁱ	60.798 (3)	Fe5ⁱⁱⁱ—Fe3—Nd2^xxvii	111.753 (3)
Fe5^v—Nd1—Fe5^iv	60.798 (3)	Fe5^iv—Fe3—Nd2^xxvii	111.753 (3)
Fe5^v—Nd1—Fe5ⁱⁱⁱ	82.391 (3)	Fe5^iv—Fe3—Fe4^xvii	63.336 (2)
Fe5^vi—Nd1—Fe5^iv	82.391 (3)	Fe5^iv—Fe3—Fe4	60.706 (3)
Fe5ⁱⁱⁱ—Nd1—Fe6^vii	45.454 (2)	Fe5ⁱⁱⁱ—Fe3—Fe4ⁱⁱⁱ	63.336 (2)
Fe5^iv—Nd1—Fe6^vii	86.201 (2)	Fe5ⁱⁱⁱ—Fe3—Fe4^xvii	114.220 (4)
Fe5ⁱⁱⁱ—Nd1—Fe6	86.201 (2)	Fe5^iv—Fe3—Fe4ⁱⁱⁱ	114.220 (4)
Fe5ⁱⁱⁱ—Nd1—Fe6ⁱⁱ	126.542 (2)	Fe5ⁱⁱⁱ—Fe3—Fe4	60.706 (3)
Fe5^iv—Nd1—Fe6	45.454 (2)	Fe5^iv—Fe3—Fe5ⁱⁱⁱ	60.116 (3)
Fe5^v—Nd1—Fe6^vii	126.542 (2)	Fe6^xvii—Fe3—Nd1^xxvii	122.585 (3)
Fe5^iv—Nd1—Fe6ⁱⁱ	87.718 (2)	Fe6^xvii—Fe3—Nd1^xvii	68.304 (2)
Fe5ⁱⁱⁱ—Nd1—Fe6^viii	87.718 (2)	Fe6^xviii—Fe3—Nd1^xvii	122.585 (3)
Fe5^vi—Nd1—Fe6	126.542 (2)	Fe6^xviii—Fe3—Nd1^xxvii	68.304 (2)
Fe5^vi—Nd1—Fe6^vii	87.718 (2)	Fe6^xviii—Fe3—Nd2^xxvii	63.255 (2)
Fe5^v—Nd1—Fe6^viii	86.201 (2)	Fe6^xvii—Fe3—Nd2^xxvii	63.255 (2)
Fe5^vi—Nd1—Fe6ⁱⁱ	86.201 (2)	Fe6^xviii—Fe3—Fe1	112.326 (3)
Fe5^iv—Nd1—Fe6^viii	126.542 (2)	Fe6^xvii—Fe3—Fe1	112.326 (3)
Fe5^v—Nd1—Fe6	87.717 (2)	Fe6^xvii—Fe3—Fe3^xvi	121.496 (2)
Fe5^vi—Nd1—Fe6^viii	45.454 (2)	Fe6^xviii—Fe3—Fe3^xvi	121.496 (2)
Fe5^v—Nd1—Fe6ⁱⁱ	45.454 (2)	Fe6^xviii—Fe3—Fe4	60.821 (2)
Fe6ⁱⁱ—Nd1—Fe3ⁱ	144.199 (2)	Fe6^xviii—Fe3—Fe4ⁱⁱⁱ	63.456 (2)
Fe6^vii—Nd1—Fe3ⁱ	42.703 (1)	Fe6^xviii—Fe3—Fe4^xvii	173.908 (4)
Fe6^viii—Nd1—Fe3ⁱ	104.660 (2)	Fe6^xvii—Fe3—Fe4	60.821 (2)
Fe6—Nd1—Fe3ⁱ	79.811 (2)	Fe6^xvii—Fe3—Fe4^xvii	63.456 (2)
Fe6ⁱⁱ—Nd1—Fe6^viii	97.768 (2)	Fe6^xvii—Fe3—Fe4ⁱⁱⁱ	173.908 (4)
Fe6ⁱⁱ—Nd1—Fe6^vii	171.916 (3)	Fe6^xvii—Fe3—Fe5^iv	60.632 (2)
Fe6^viii—Nd1—Fe6^vii	81.657 (2)	Fe6^xviii—Fe3—Fe5^iv	110.575 (4)
Fe6ⁱⁱ—Nd1—Fe6	81.656 (3)	Fe6^xvii—Fe3—Fe5ⁱⁱⁱ	110.575 (4)
Fe6^viii—Nd1—Fe6	171.916 (3)	Fe6^xviii—Fe3—Fe5ⁱⁱⁱ	60.632 (2)
Fe6^vii—Nd1—Fe6	97.769 (3)	Fe6^xviii—Fe3—Fe6^xvii	114.360 (4)
B1—Nd1—Fe3ⁱ	122.708 (1)	Fe1ⁱ—Fe4—Fe3	134.550 (4)
B1—Nd1—Fe4ⁱⁱ	80.995 (2)	Fe3^xxiv—Fe4—Fe1ⁱ	55.166 (3)
B1—Nd1—Fe4	80.996 (2)	Fe3ⁱ—Fe4—Fe1ⁱ	55.166 (3)
B1—Nd1—Fe5^v	41.195 (2)	Fe3^xxiv—Fe4—Fe3	152.231 (2)
B1—Nd1—Fe5ⁱⁱⁱ	41.195 (2)	Fe3^xxiv—Fe4—Fe3ⁱ	54.863 (4)
B1—Nd1—Fe5^iv	41.195 (2)	Fe3ⁱ—Fe4—Fe3	152.231 (2)
B1—Nd1—Fe5^vi	41.195 (2)	Fe3^xxiv—Fe4—Fe5^iv	103.029 (3)
B1—Nd1—Fe6	85.958 (1)	Fe3ⁱ—Fe4—Fe5^iv	131.686 (4)
B1—Nd1—Fe6^vii	85.958 (1)	Fe3ⁱ—Fe4—Fe5	57.230 (3)
B1—Nd1—Fe6^viii	85.958 (1)	Fe3^xxiv—Fe4—Fe5ⁱⁱⁱ	131.686 (4)
B1—Nd1—Fe6ⁱⁱ	85.958 (1)	Fe3^xxiv—Fe4—Fe5^vii	57.230 (3)
Fe2^ix—Nd2—Fe2^viii	170.823 (2)	Fe3ⁱ—Fe4—Fe5ⁱⁱⁱ	103.029 (3)
Fe4ⁱ—Nd2—Fe2^viii	90.9	Fe3ⁱ—Fe4—Fe5^vii	99.928 (3)
Fe4ⁱ—Nd2—Fe2^ix	90.9	Fe3^xxiv—Fe4—Fe5	99.929 (3)
Fe4^x—Nd2—Fe2^ix	90.9	Fe3^xxiv—Fe4—Fe6	53.599 (2)
Fe4^x—Nd2—Fe2^viii	90.9	Fe3^xxiv—Fe4—Fe6^vii	105.201 (3)
Fe4^x—Nd2—Fe4ⁱ	157.698 (4)	Fe3ⁱ—Fe4—Fe6	105.201 (4)
Fe4^x—Nd2—Fe5^x	53.397 (2)	Fe3ⁱ—Fe4—Fe6^vii	53.599 (2)
Fe4ⁱ—Nd2—Fe5ⁱ	53.397 (1)	Fe5^vii—Fe4—Fe1ⁱ	53.776 (2)
Fe4ⁱ—Nd2—Fe5^xi	113.501 (2)	Fe5—Fe4—Fe1ⁱ	53.776 (2)
Fe4ⁱ—Nd2—Fe5^x	113.501 (2)	Fe5ⁱⁱⁱ—Fe4—Fe1ⁱ	151.062 (2)
Fe4^x—Nd2—Fe5ⁱ	113.501 (2)	Fe5^iv—Fe4—Fe1ⁱ	151.062 (2)
Fe4^x—Nd2—Fe5^xi	53.397 (1)	Fe5^vii—Fe4—Fe3	104.711 (3)
Fe4ⁱ—Nd2—Fe5^xii	53.397 (2)	Fe5^iv—Fe4—Fe3	56.177 (3)
Fe4^x—Nd2—Fe5^xii	113.501 (2)	Fe5ⁱⁱⁱ—Fe4—Fe3	56.177 (3)
Fe4ⁱ—Nd2—Fe6^vii	51.038 (2)	Fe5—Fe4—Fe3	104.710 (3)
Fe4^x—Nd2—Fe6^viii	51.038 (2)	Fe5^iv—Fe4—Fe5	154.805 (3)
Fe4^x—Nd2—Fe6^vii	137.804 (2)	Fe5^vii—Fe4—Fe5	101.535 (4)
Fe4^x—Nd2—Fe6^xiv	51.038 (2)	Fe5ⁱⁱⁱ—Fe4—Fe5	99.539 (3)
Fe4^x—Nd2—Fe6^xiii	137.804 (2)	Fe5^iv—Fe4—Fe5ⁱⁱⁱ	56.996 (3)
Fe4ⁱ—Nd2—Fe6^xiv	137.804 (2)	Fe5ⁱⁱⁱ—Fe4—Fe5^vii	154.805 (3)
Fe4ⁱ—Nd2—Fe6^xiii	51.038 (2)	Fe5^iv—Fe4—Fe5^vii	99.539 (2)
Fe4ⁱ—Nd2—Fe6^viii	137.804 (2)	Fe6^xviii—Fe4—Fe1ⁱ	105.960 (3)
Fe5^xi—Nd2—Fe2^viii	137.136 (1)	Fe6^vii—Fe4—Fe1ⁱ	97.197 (3)
Fe5ⁱ—Nd2—Fe2^ix	137.136 (1)	Fe6^xvii—Fe4—Fe1ⁱ	105.960 (3)
Fe5^x—Nd2—Fe2^viii	49.362 (1)	Fe6—Fe4—Fe1ⁱ	97.198 (3)
Fe5^xii—Nd2—Fe2^ix	49.362 (1)	Fe6^xvii—Fe4—Fe3ⁱ	154.982 (3)
Fe5^xii—Nd2—Fe2^viii	137.136 (1)	Fe6^xvii—Fe4—Fe3	52.395 (2)
Fe5^x—Nd2—Fe2^ix	137.136 (1)	Fe6—Fe4—Fe3	99.260 (2)
Fe5^xi—Nd2—Fe2^ix	49.362 (1)	Fe6^xvii—Fe4—Fe3^xxiv	101.747 (2)
Fe5ⁱ—Nd2—Fe2^viii	49.362 (1)	Fe6^vii—Fe4—Fe3	99.260 (2)
Fe5^x—Nd2—Fe5^xi	87.951 (2)	Fe6^xviii—Fe4—Fe3ⁱ	101.747 (2)
Fe5^xi—Nd2—Fe5ⁱ	118.589 (3)	Fe6^xviii—Fe4—Fe3	52.395 (2)
Fe5^xii—Nd2—Fe5^xi	60.940 (3)	Fe6^xviii—Fe4—Fe3^xxiv	154.982 (3)
Fe5^xii—Nd2—Fe5^x	118.589 (3)	Fe6^xviii—Fe4—Fe5	55.933 (2)
Fe5^x—Nd2—Fe5ⁱ	60.940 (3)	Fe6^xvii—Fe4—Fe5^iv	56.126 (2)
Fe5^xii—Nd2—Fe5ⁱ	87.951 (2)	Fe6^vii—Fe4—Fe5^vii	150.698 (4)
Fe5^xi—Nd2—Fe6^vii	163.056 (2)	Fe6^vii—Fe4—Fe5^iv	107.780 (3)
Fe5^x—Nd2—Fe6^viii	48.644 (2)	Fe6^xviii—Fe4—Fe5^iv	99.805 (3)
Fe5ⁱ—Nd2—Fe6^viii	92.703 (2)	Fe6^vii—Fe4—Fe5ⁱⁱⁱ	54.492 (2)
Fe5ⁱ—Nd2—Fe6^vii	48.644 (2)	Fe6—Fe4—Fe5^vii	55.487 (2)
Fe5^xi—Nd2—Fe6^viii	104.400 (2)	Fe6^xviii—Fe4—Fe5ⁱⁱⁱ	56.126 (2)
Fe5ⁱ—Nd2—Fe6^xiii	104.400 (2)	Fe6^vii—Fe4—Fe5	55.487 (2)
Fe5^xii—Nd2—Fe6^viii	163.056 (2)	Fe6^xvii—Fe4—Fe5ⁱⁱⁱ	99.805 (3)
Fe5^x—Nd2—Fe6^vii	92.703 (2)	Fe6—Fe4—Fe5ⁱⁱⁱ	107.779 (3)
Fe5^xii—Nd2—Fe6^xiv	92.703 (2)	Fe6^xvii—Fe4—Fe5^vii	55.934 (2)
Fe5ⁱ—Nd2—Fe6^xiv	163.056 (2)	Fe6^xvii—Fe4—Fe5	128.400 (4)
Fe5^xii—Nd2—Fe6^vii	104.400 (2)	Fe6^xviii—Fe4—Fe5^vii	128.401 (4)
Fe5^xii—Nd2—Fe6^xiii	48.644 (2)	Fe6—Fe4—Fe5^iv	54.492 (2)
Fe5^xi—Nd2—Fe6^xiii	92.703 (2)	Fe6—Fe4—Fe5	150.699 (4)
Fe5^x—Nd2—Fe6^xiv	104.400 (2)	Fe6^xviii—Fe4—Fe6^vii	57.443 (3)
Fe5^xi—Nd2—Fe6^xiv	48.644 (2)	Fe6^vii—Fe4—Fe6	136.453 (4)
Fe5^x—Nd2—Fe6^xiii	163.056 (2)	Fe6^xviii—Fe4—Fe6^xvii	99.377 (4)
Fe6^viii—Nd2—Fe2^ix	129.021 (1)	Fe6^xviii—Fe4—Fe6	151.419 (4)
Fe6^vii—Nd2—Fe2^viii	47.472 (1)	Fe6^xvii—Fe4—Fe6	57.443 (3)
Fe6^xiii—Nd2—Fe2^ix	47.472 (1)	Fe6^xvii—Fe4—Fe6^vii	151.419 (4)
Fe6^vii—Nd2—Fe2^ix	129.021 (2)	Nd2^xxvii—Fe5—Nd1ⁱ	118.762 (2)
Fe6^xiv—Nd2—Fe2^viii	129.021 (2)	Fe1ⁱ—Fe5—Nd1ⁱ	113.106 (3)
Fe6^xiv—Nd2—Fe2^ix	47.472 (1)	Fe1ⁱ—Fe5—Nd2^xxvii	69.041 (2)
Fe6^viii—Nd2—Fe2^viii	47.472 (1)	Fe1ⁱ—Fe5—Fe2^xviii	130.712 (3)
Fe6^xiii—Nd2—Fe2^viii	129.021 (1)	Fe1ⁱ—Fe5—Fe3ⁱ	59.206 (3)
Fe6^xiii—Nd2—Fe6^xiv	88.535 (2)	Fe1ⁱ—Fe5—Fe4	63.587 (3)
Fe6^viii—Nd2—Fe6^xiv	81.820 (3)	Fe1ⁱ—Fe5—Fe4ⁱ	111.022 (3)
Fe6^viii—Nd2—Fe6^vii	88.534 (2)	Fe1ⁱ—Fe5—Fe5^xxiii	58.745 (1)
Fe6^vii—Nd2—Fe6^xiv	146.320 (3)	Fe1ⁱ—Fe5—Fe6^xviii	118.579 (3)
Fe6^xiii—Nd2—Fe6^viii	146.320 (3)	Fe1ⁱ—Fe5—Fe6^vii	108.678 (4)
Fe6^xiii—Nd2—Fe6^vii	81.820 (3)	Fe2^xviii—Fe5—Nd1ⁱ	72.892 (2)
Fe1^xv—Fe1—Nd2^xxv	63.855 (2)	Fe2^xviii—Fe5—Nd2^xxvii	66.418 (1)
Fe3^xvi—Fe1—Nd2^xxv	112.655 (2)	Fe2^xviii—Fe5—Fe3ⁱ	164.020 (3)
Fe3—Fe1—Nd2^xxv	112.655 (2)	Fe2^xviii—Fe5—Fe4ⁱ	114.955 (3)
Fe3—Fe1—Fe1^xv	150.944 (3)	Fe2^xviii—Fe5—Fe4	111.096 (3)
Fe3^xvi—Fe1—Fe1^xv	150.943 (2)	Fe2^xviii—Fe5—Fe5^xxiii	134.633 (1)
Fe3—Fe1—Fe3^xvi	58.112 (5)	Fe3ⁱ—Fe5—Nd1ⁱ	116.970 (3)
Fe3—Fe1—Fe4ⁱⁱⁱ	59.919 (3)	Fe3ⁱ—Fe5—Nd2^xxvii	114.381 (3)
Fe3^xvi—Fe1—Fe4ⁱⁱⁱ	59.920 (3)	Fe3ⁱ—Fe5—Fe4ⁱ	63.115 (3)
Fe3—Fe1—Fe4^xvii	59.919 (3)	Fe3ⁱ—Fe5—Fe4	59.435 (3)
Fe3^xvi—Fe1—Fe4^xvii	59.920 (3)	Fe3ⁱ—Fe5—Fe5^xxiii	59.941 (2)
Fe4^xvii—Fe1—Nd2^xxv	171.159 (4)	Fe4ⁱ—Fe5—Nd1ⁱ	65.245 (3)
Fe4ⁱⁱⁱ—Fe1—Nd2^xxv	61.131 (2)	Fe4—Fe5—Nd1ⁱ	175.851 (3)
Fe4ⁱⁱⁱ—Fe1—Fe1^xv	124.986 (3)	Fe4—Fe5—Nd2^xxvii	63.024 (2)
Fe4^xvii—Fe1—Fe1^xv	124.986 (3)	Fe4ⁱ—Fe5—Nd2^xxvii	175.810 (3)
Fe4^xvii—Fe1—Fe4ⁱⁱⁱ	110.028 (5)	Fe4ⁱ—Fe5—Fe4	113.069 (3)
Fe5^xvii—Fe1—Nd2^xxv	119.492 (2)	Fe5^xxiii—Fe5—Nd1ⁱ	65.065 (1)
Fe5^iv—Fe1—Nd2^xxv	119.492 (2)	Fe5^xxiii—Fe5—Nd2^xxvii	120.706 (1)
Fe5ⁱⁱⁱ—Fe1—Nd2^xxv	63.946 (2)	Fe5^xxiii—Fe5—Fe4ⁱ	61.501 (1)
Fe5^xviii—Fe1—Nd2^xxv	63.946 (2)	Fe5^xxiii—Fe5—Fe4	110.788 (2)
Fe5^xvii—Fe1—Fe1^xv	93.454 (3)	Fe6^xii—Fe5—Nd1ⁱ	71.714 (2)
Fe5ⁱⁱⁱ—Fe1—Fe1^xv	93.454 (3)	Fe6^vii—Fe5—Nd1ⁱ	119.875 (3)
Fe5^iv—Fe1—Fe1^xv	93.454 (3)	Fe6^xviii—Fe5—Nd1ⁱ	124.225 (3)
Fe5^xviii—Fe1—Fe1^xv	93.454 (3)	Fe6^xii—Fe5—Nd2^xxvii	117.686 (3)
Fe5ⁱⁱⁱ—Fe1—Fe3	62.173 (3)	Fe6^xviii—Fe5—Nd2^xxvii	65.788 (2)
Fe5^iv—Fe1—Fe3^xvi	111.192 (4)	Fe6^vii—Fe5—Nd2^xxvii	115.484 (3)
Fe5^xviii—Fe1—Fe3^xvi	62.172 (3)	Fe6^xii—Fe5—Fe1ⁱ	169.442 (4)
Fe5^xviii—Fe1—Fe3	111.191 (4)	Fe6^vii—Fe5—Fe2^xviii	108.657 (3)
Fe5ⁱⁱⁱ—Fe1—Fe3^xvi	111.192 (4)	Fe6^xviii—Fe5—Fe2^xviii	58.364 (2)
Fe5^xvii—Fe1—Fe3	111.191 (4)	Fe6^xii—Fe5—Fe2^xviii	59.164 (2)
Fe5^xvii—Fe1—Fe3^xvi	62.172 (3)	Fe6^xviii—Fe5—Fe3ⁱ	106.610 (3)
Fe5^iv—Fe1—Fe3	62.173 (3)	Fe6^xii—Fe5—Fe3ⁱ	110.301 (3)
Fe5^xvii—Fe1—Fe4ⁱⁱⁱ	112.988 (3)	Fe6^vii—Fe5—Fe3ⁱ	55.897 (3)
Fe5^xviii—Fe1—Fe4ⁱⁱⁱ	62.637 (2)	Fe6^xii—Fe5—Fe4ⁱ	61.622 (2)
Fe5^xviii—Fe1—Fe4^xvii	112.988 (3)	Fe6^vii—Fe5—Fe4ⁱ	60.389 (3)
Fe5^iv—Fe1—Fe4^xvii	62.637 (2)	Fe6^xviii—Fe5—Fe4	59.816 (3)
Fe5^iv—Fe1—Fe4ⁱⁱⁱ	112.988 (3)	Fe6^vii—Fe5—Fe4	60.479 (3)
Fe5ⁱⁱⁱ—Fe1—Fe4ⁱⁱⁱ	62.637 (2)	Fe6^xviii—Fe5—Fe4ⁱ	111.245 (3)
Fe5^xvii—Fe1—Fe4^xvii	62.637 (2)	Fe6^xii—Fe5—Fe4	111.107 (3)
Fe5ⁱⁱⁱ—Fe1—Fe4^xvii	112.988 (3)	Fe6^xviii—Fe5—Fe5^xxiii	166.251 (2)
Fe5^iv—Fe1—Fe5ⁱⁱⁱ	62.509 (3)	Fe6^vii—Fe5—Fe5^xxiii	106.513 (2)
Fe5^xviii—Fe1—Fe5^xvii	62.509 (3)	Fe6^xii—Fe5—Fe5^xxiii	118.517 (2)
Fe5ⁱⁱⁱ—Fe1—Fe5^xvii	173.092 (6)	Fe6^xii—Fe5—Fe6^xviii	61.300 (3)
Fe5^iv—Fe1—Fe5^xviii	173.092 (6)	Fe6^vii—Fe5—Fe6^xviii	60.593 (3)
Fe5^iv—Fe1—Fe5^xvii	117.023 (3)	Fe6^xii—Fe5—Fe6^vii	61.478 (3)
Fe5ⁱⁱⁱ—Fe1—Fe5^xviii	117.023 (3)	B1ⁱ—Fe5—Nd1ⁱ	64.89 (3)
B1—Fe1—Nd2^xxv	72.763 (7)	B1ⁱ—Fe5—Nd2^xxvii	75.368 (18)
B1^xv—Fe1—Nd2^xxv	72.763 (7)	B1ⁱ—Fe5—Fe1ⁱ	53.14 (2)
B1^xv—Fe1—Fe1^xv	47.740 (19)	B1ⁱ—Fe5—Fe2^xviii	95.345 (10)
B1—Fe1—Fe1^xv	47.740 (19)	B1ⁱ—Fe5—Fe3ⁱ	100.280 (12)
B1—Fe1—Fe3	103.204 (19)	B1ⁱ—Fe5—Fe4ⁱ	108.146 (17)
B1—Fe1—Fe3^xvi	161.317 (19)	B1ⁱ—Fe5—Fe4	112.97 (3)
B1^xv—Fe1—Fe3^xvi	103.203 (19)	B1ⁱ—Fe5—Fe5^xxiii	52.044 (6)
B1^xv—Fe1—Fe3	161.315 (19)	B1ⁱ—Fe5—Fe6^xviii	139.166 (11)
B1^xv—Fe1—Fe4^xvii	112.681 (9)	B1ⁱ—Fe5—Fe6^xii	134.79 (3)
B1^xv—Fe1—Fe4ⁱⁱⁱ	112.681 (9)	B1ⁱ—Fe5—Fe6^vii	155.929 (9)
B1—Fe1—Fe4ⁱⁱⁱ	112.681 (9)	Nd2^xiv—Fe6—Nd1	73.485 (2)
B1—Fe1—Fe4^xvii	112.681 (9)	Fe2—Fe6—Nd1	70.262 (2)
B1^xv—Fe1—Fe5ⁱⁱⁱ	132.193 (14)	Fe2—Fe6—Nd2^xiv	67.300 (2)
B1—Fe1—Fe5^iv	53.800 (15)	Fe2—Fe6—Fe4^xxiv	117.984 (3)
B1—Fe1—Fe5^xviii	132.193 (14)	Fe2—Fe6—Fe4	120.216 (3)
B1—Fe1—Fe5^xvii	132.193 (14)	Fe2—Fe6—Fe5^vii	167.530 (3)
B1^xv—Fe1—Fe5^iv	132.193 (14)	Fe2—Fe6—Fe5^xix	61.943 (2)
B1^xv—Fe1—Fe5^xvii	53.800 (15)	Fe2—Fe6—Fe6^xxiv	110.713 (3)
B1^xv—Fe1—Fe5^xviii	53.800 (15)	Fe2—Fe6—Fe6^xvii	110.712 (3)
B1—Fe1—Fe5ⁱⁱⁱ	53.800 (15)	Fe2—Fe6—Fe6^xxi	59.319 (1)
B1—Fe1—B1^xv	95.48 (4)	Fe3^xxiv—Fe6—Nd1	68.993 (3)
Nd1^xxii—Fe2—Nd1	180.0	Fe3^xxiv—Fe6—Nd2^xiv	72.646 (3)
Nd2^xxvi—Fe2—Nd1^xxii	71.433 (1)	Fe3^xxiv—Fe6—Fe2	128.964 (3)
Nd2^xxvi—Fe2—Nd1	108.567 (1)	Fe3^xxiv—Fe6—Fe4	62.944 (3)
Nd2^xiv—Fe2—Nd1	71.433 (1)	Fe3^xxiv—Fe6—Fe4^xxiv	66.783 (3)
Nd2^xiv—Fe2—Nd1^xxii	108.567 (1)	Fe3^xxiv—Fe6—Fe5^vii	63.468 (3)
Nd2^xxvi—Fe2—Nd2^xiv	180.0	Fe3^xxiv—Fe6—Fe5^iv	119.708 (3)
Fe5^xx—Fe2—Nd1	119.773 (1)	Fe3^xxiv—Fe6—Fe5^xix	125.463 (3)
Fe5^xix—Fe2—Nd1^xxii	60.227 (1)	Fe3^xxiv—Fe6—Fe6^xvii	112.196 (4)
Fe5^iv—Fe2—Nd1	60.227 (1)	Fe3^xxiv—Fe6—Fe6^xxiv	113.971 (4)
Fe5^v—Fe2—Nd1^xxii	119.773 (1)	Fe3^xxiv—Fe6—Fe6^xxi	171.540 (2)
Fe5^xix—Fe2—Nd1	119.773 (2)	Fe4—Fe6—Nd1	62.691 (2)
Fe5^iv—Fe2—Nd1^xxii	119.773 (1)	Fe4^xxiv—Fe6—Nd1	125.418 (3)
Fe5^v—Fe2—Nd1	60.227 (2)	Fe4—Fe6—Nd2^xiv	125.641 (3)
Fe5^xx—Fe2—Nd1^xxii	60.227 (1)	Fe4^xxiv—Fe6—Nd2^xiv	64.085 (3)
Fe5^v—Fe2—Nd2^xxvi	64.221 (1)	Fe4^xxiv—Fe6—Fe4	118.690 (2)
Fe5^v—Fe2—Nd2^xiv	115.779 (1)	Fe5^xix—Fe6—Nd1	125.643 (3)
Fe5^xx—Fe2—Nd2^xiv	64.221 (2)	Fe5^vii—Fe6—Nd1	119.890 (3)
Fe5^xix—Fe2—Nd2^xxvi	115.779 (1)	Fe5^iv—Fe6—Nd1	62.833 (2)
Fe5^xix—Fe2—Nd2^xiv	64.221 (1)	Fe5^vii—Fe6—Nd2^xiv	121.038 (3)
Fe5^xx—Fe2—Nd2^xxvi	115.779 (2)	Fe5^xix—Fe6—Nd2^xiv	65.569 (2)
Fe5^iv—Fe2—Nd2^xxvi	64.221 (2)	Fe5^iv—Fe6—Nd2^xiv	121.662 (3)
Fe5^iv—Fe2—Nd2^xiv	115.779 (2)	Fe5^iv—Fe6—Fe2	62.869 (2)
Fe5^v—Fe2—Fe5^iv	73.988 (3)	Fe5^xix—Fe6—Fe4	168.790 (3)
Fe5^v—Fe2—Fe5^xx	106.012 (3)	Fe5^iv—Fe6—Fe4	63.885 (3)
Fe5^v—Fe2—Fe5^xix	180.0	Fe5^vii—Fe6—Fe4	64.033 (3)
Fe5^xix—Fe2—Fe5^iv	106.012 (3)	Fe5^iv—Fe6—Fe4^xxiv	171.746 (3)
Fe5^xx—Fe2—Fe5^iv	180.0	Fe5^vii—Fe6—Fe4^xxiv	63.483 (3)
Fe5^xix—Fe2—Fe5^xx	73.988 (3)	Fe5^xix—Fe6—Fe4^xxiv	64.251 (3)
Fe6^xxi—Fe2—Nd1	114.174 (2)	Fe5^iv—Fe6—Fe5^vii	113.750 (3)
Fe6^xxii—Fe2—Nd1	114.174 (2)	Fe5^iv—Fe6—Fe5^xix	111.635 (3)
Fe6^xxi—Fe2—Nd1^xxii	65.826 (2)	Fe5^vii—Fe6—Fe5^xix	111.475 (3)
Fe6^xxii—Fe2—Nd1^xxii	65.826 (2)	Fe5^iv—Fe6—Fe6^xvii	60.378 (3)
Fe6ⁱⁱ—Fe2—Nd1	65.826 (2)	Fe5^xix—Fe6—Fe6^xxi	58.061 (3)
Fe6ⁱⁱ—Fe2—Nd1^xxii	114.174 (2)	Fe5^vii—Fe6—Fe6^xxi	108.292 (2)
Fe6—Fe2—Nd1^xxii	114.173 (2)	Fe5^vii—Fe6—Fe6^xvii	59.874 (3)
Fe6—Fe2—Nd1	65.827 (2)	Fe5^vii—Fe6—Fe6^xxiv	58.143 (3)
Fe6—Fe2—Nd2^xiv	65.229 (2)	Fe5^xix—Fe6—Fe6^xxiv	59.533 (2)
Fe6—Fe2—Nd2^xxvi	114.771 (2)	Fe5^iv—Fe6—Fe6^xxi	60.640 (3)
Fe6ⁱⁱ—Fe2—Nd2^xxvi	114.771 (2)	Fe5^xix—Fe6—Fe6^xvii	107.956 (2)
Fe6^xxii—Fe2—Nd2^xiv	114.771 (1)	Fe5^iv—Fe6—Fe6^xxiv	110.067 (3)
Fe6^xxii—Fe2—Nd2^xxvi	65.229 (1)	Fe6^xxi—Fe6—Nd1	116.108 (3)
Fe6ⁱⁱ—Fe2—Nd2^xiv	65.229 (2)	Fe6^xvii—Fe6—Nd1	112.023 (3)
Fe6^xxi—Fe2—Nd2^xiv	114.771 (2)	Fe6^xxiv—Fe6—Nd1	171.912 (3)
Fe6^xxi—Fe2—Nd2^xxvi	65.229 (2)	Fe6^xxi—Fe6—Nd2^xiv	114.843 (3)
Fe6^xxi—Fe2—Fe5^xx	120.305 (2)	Fe6^xvii—Fe6—Nd2^xiv	173.500 (3)
Fe6^xxii—Fe2—Fe5^xx	57.968 (2)	Fe6^xxiv—Fe6—Nd2^xiv	114.464 (3)
Fe6^xxi—Fe2—Fe5^v	122.032 (2)	Fe6^xxiv—Fe6—Fe4	111.319 (3)
Fe6ⁱⁱ—Fe2—Fe5^iv	120.305 (2)	Fe6^xxiv—Fe6—Fe4^xxiv	61.721 (3)
Fe6^xxii—Fe2—Fe5^v	59.695 (2)	Fe6^xxi—Fe6—Fe4	112.524 (4)
Fe6^xxi—Fe2—Fe5^iv	59.695 (2)	Fe6^xvii—Fe6—Fe4^xxiv	113.210 (4)
Fe6ⁱⁱ—Fe2—Fe5^xix	122.032 (2)	Fe6^xxi—Fe6—Fe4^xxiv	112.123 (4)
Fe6ⁱⁱ—Fe2—Fe5^xx	59.695 (2)	Fe6^xvii—Fe6—Fe4	60.834 (3)
Fe6—Fe2—Fe5^v	120.306 (2)	Fe6^xxi—Fe6—Fe6^xvii	60.026 (2)
Fe6—Fe2—Fe5^iv	57.969 (2)	Fe6^xxiv—Fe6—Fe6^xvii	59.948 (3)
Fe6ⁱⁱ—Fe2—Fe5^v	57.968 (2)	Fe6^xxi—Fe6—Fe6^xxiv	60.026 (1)
Fe6^xxii—Fe2—Fe5^xix	120.305 (2)	Fe1—B1—Nd1	137.740 (19)
Fe6—Fe2—Fe5^xix	59.694 (2)	Fe1^xv—B1—Nd1	137.740 (19)
Fe6^xxii—Fe2—Fe5^iv	122.032 (2)	Fe1—B1—Fe1^xv	84.52 (4)
Fe6—Fe2—Fe5^xx	122.031 (2)	Fe1^xv—B1—Fe5^v	73.056 (10)
Fe6^xxi—Fe2—Fe5^xix	57.968 (2)	Fe1—B1—Fe5^v	134.55 (3)
Fe6^xxii—Fe2—Fe6ⁱⁱ	61.364 (3)	Fe1—B1—Fe5ⁱⁱⁱ	73.056 (10)
Fe6—Fe2—Fe6ⁱⁱ	118.636 (3)	Fe1—B1—Fe5^iv	73.056 (10)
Fe6ⁱⁱ—Fe2—Fe6^xxi	180.0	Fe1^xv—B1—Fe5^vi	73.056 (10)
Fe6—Fe2—Fe6^xxi	61.364 (3)	Fe1^xv—B1—Fe5^iv	134.55 (3)
Fe6^xxii—Fe2—Fe6^xxi	118.636 (3)	Fe1^xv—B1—Fe5ⁱⁱⁱ	134.55 (3)
Fe6—Fe2—Fe6^xxii	180.0	Fe1—B1—Fe5^vi	134.55 (3)
Nd1^xvii—Fe3—Nd1^xxvii	65.418 (2)	Fe5^v—B1—Nd1	73.92 (3)
Nd2^xxvii—Fe3—Nd1^xxvii	70.640 (2)	Fe5ⁱⁱⁱ—B1—Nd1	73.92 (3)
Nd2^xxvii—Fe3—Nd1^xvii	70.640 (2)	Fe5^iv—B1—Nd1	73.92 (3)
Fe1—Fe3—Nd1^xvii	118.727 (3)	Fe5^vi—B1—Nd1	73.92 (3)
Fe1—Fe3—Nd1^xxvii	118.727 (3)	Fe5^iv—B1—Fe5ⁱⁱⁱ	75.911 (12)
Fe1—Fe3—Nd2^xxvii	168.367 (4)	Fe5^v—B1—Fe5^vi	75.911 (13)
Fe1—Fe3—Fe4ⁱⁱⁱ	64.914 (2)	Fe5ⁱⁱⁱ—B1—Fe5^vi	95.161 (17)
Fe1—Fe3—Fe4^xvii	64.914 (2)	Fe5ⁱⁱⁱ—B1—Fe5^v	147.84 (5)
Fe1—Fe3—Fe4	108.591 (4)	Fe5^iv—B1—Fe5^vi	147.84 (5)
Fe1—Fe3—Fe5^iv	58.620 (3)	Fe5^iv—B1—Fe5^v	95.161 (17)
Fe1—Fe3—Fe5ⁱⁱⁱ	58.620 (3)

Symmetry codes: (i) y+1/2, −x+1/2, −z+1/2; (ii) x, y, −z; (iii) −y+1/2, x−1/2, −z+1/2; (iv) x−1/2, −y+1/2, −z+1/2; (v) x−1/2, −y+1/2, z−1/2; (vi) −y+1/2, x−1/2, z−1/2; (vii) y, x, z; (viii) y, x, −z; (ix) x+1, y, z; (x) y+1/2, −x+1/2, z−1/2; (xi) x+1/2, −y+1/2, z−1/2; (xii) x+1/2, −y+1/2, −z+1/2; (xiii) −x+1, −y+1, z; (xiv) −x+1, −y+1, −z; (xv) −x, −y, −z; (xvi) −x, −y, z; (xvii) y−1/2, −x+1/2, −z+1/2; (xviii) −x+1/2, y−1/2, −z+1/2; (xix) −x+1/2, y+1/2, −z+1/2; (xx) −x+1/2, y+1/2, z−1/2; (xxi) −x, −y+1, z; (xxii) −x, −y+1, −z; (xxiii) −y+1, −x+1, z; (xxiv) −y+1/2, x+1/2, −z+1/2; (xxv) −x+1, −y, −z; (xxvi) x−1, y, z; (xxvii) −y+1/2, x−1/2, z+1/2.

(nd2fe14b_300k) top

Crystal data top

BFe₁₄Nd₂	D_x = 7.569 Mg m⁻³
M_r = 1081.19	Synchrotron radiation, λ = 0.2482 Å
Tetragonal, P4₂/mnm	Cell parameters from 4168 reflections
a = 8.8143 (2) Å	θ = 1.0–18.1°
c = 12.2117 (2) Å	µ = 4.30 mm⁻¹
V = 948.75 (5) Å³	T = 300 K
Z = 4	Block, black
F(000) = 1956	0.13 × 0.06 × 0.03 mm

Data collection top

1/4-chi goniometer diffractometer	R_int = 0.037
Absorption correction: multi-scan SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0775 before and 0.0590 after correction. The Ratio of minimum to maximum transmission is 0.7638. The λ/2 correction factor is Not present.	θ_max = 18.1°, θ_min = 1.0°
T_min = 0.550, T_max = 0.745	h = −22→22
142723 measured reflections	k = −22→22
4168 independent reflections	l = −30→30
4091 reflections with I > 2σ(I)

Refinement top

Refinement on F²	51 parameters
Least-squares matrix: full	0 restraints
R[F² > 2σ(F²)] = 0.008	w = 1/[σ²(F_o²) + (0.0101P)²] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.019	(Δ/σ)_max = 0.003
S = 1.12	Δρ_max = 0.62 e Å⁻³
4168 reflections	Δρ_min = −1.75 e Å⁻³

Special details top

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Nd1	0.35691 (2)	0.35691 (2)	0.000000	0.00667 (1)
Nd2	0.77022 (2)	0.22978 (2)	0.000000	0.00650 (1)
Fe1	0.000000	0.000000	0.11501 (2)	0.00552 (1)
Fe2	0.000000	0.500000	0.000000	0.00622 (1)
Fe3	0.09804 (2)	0.09804 (2)	0.29525 (2)	0.00644 (1)
Fe4	0.31746 (2)	0.31746 (2)	0.25424 (2)	0.00650 (1)
Fe5	0.56700 (2)	0.22459 (2)	0.37236 (2)	0.00619 (1)
Fe6	0.13995 (2)	0.53692 (2)	0.17605 (2)	0.00578 (1)
B1	0.12437 (7)	0.12437 (7)	0.000000	0.00833 (9)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Nd1	0.00688 (1)	0.00688 (1)	0.00626 (1)	−0.00093 (1)	0.000	0.000
Nd2	0.00709 (1)	0.00709 (1)	0.00533 (1)	−0.00128 (1)	0.000	0.000
Fe1	0.00543 (2)	0.00543 (2)	0.00569 (2)	−0.00081 (2)	0.000	0.000
Fe2	0.00746 (3)	0.00617 (3)	0.00503 (2)	−0.00012 (2)	0.000	0.000
Fe3	0.00626 (1)	0.00626 (1)	0.00681 (2)	0.00035 (2)	−0.00031 (1)	−0.00031 (1)
Fe4	0.00668 (1)	0.00668 (1)	0.00614 (2)	0.00037 (2)	0.00020 (1)	0.00020 (1)
Fe5	0.00634 (1)	0.00522 (1)	0.00700 (1)	−0.00022 (1)	−0.00021 (1)	−0.00065 (1)
Fe6	0.00563 (1)	0.00580 (1)	0.00592 (1)	−0.00019 (1)	−0.00033 (1)	−0.00003 (1)
B1	0.00962 (15)	0.00962 (15)	0.0057 (2)	−0.0014 (2)	0.000	0.000

Geometric parameters (Å, º) top

Nd1—Fe3ⁱ	3.3056 (1)	Fe1—B1^xv	2.0919 (7)
Nd1—Fe4ⁱⁱ	3.1434 (1)	Fe2—Fe5ⁱⁱⁱ	2.5879 (1)
Nd1—Fe4	3.1434 (1)	Fe2—Fe5^xix	2.5879 (1)
Nd1—Fe5ⁱⁱⁱ	3.0782 (1)	Fe2—Fe5^xx	2.5879 (1)
Nd1—Fe5^iv	3.0782 (1)	Fe2—Fe5^vi	2.5879 (1)
Nd1—Fe5^v	3.0782 (1)	Fe2—Fe6^xxi	2.4999 (1)
Nd1—Fe5^vi	3.0782 (1)	Fe2—Fe6^xxii	2.4999 (1)
Nd1—Fe6^vii	3.2858 (1)	Fe2—Fe6	2.4999 (1)
Nd1—Fe6	3.2858 (1)	Fe2—Fe6ⁱⁱ	2.4999 (1)
Nd1—Fe6ⁱⁱ	3.2858 (1)	Fe3—Fe3^xvi	2.4442 (2)
Nd1—Fe6^viii	3.2858 (1)	Fe3—Fe4^iv	2.6527 (1)
Nd1—B1	2.8986 (9)	Fe3—Fe4	2.7805 (1)
Nd2—Fe2^ix	3.1265 (1)	Fe3—Fe4^xvii	2.6527 (1)
Nd2—Fe2^viii	3.1265 (1)	Fe3—Fe5^iv	2.5901 (1)
Nd2—Fe4^x	3.0584 (1)	Fe3—Fe5ⁱⁱⁱ	2.5901 (1)
Nd2—Fe4ⁱ	3.0584 (1)	Fe3—Fe6^xviii	2.3972 (1)
Nd2—Fe5^xi	3.0715 (1)	Fe3—Fe6^xvii	2.3972 (1)
Nd2—Fe5^x	3.0715 (1)	Fe4—Fe5^vii	2.7548 (1)
Nd2—Fe5ⁱ	3.0715 (1)	Fe4—Fe5^iv	2.7205 (1)
Nd2—Fe5^xii	3.0715 (1)	Fe4—Fe5ⁱⁱⁱ	2.7205 (1)
Nd2—Fe6^vii	3.0786 (1)	Fe4—Fe5	2.7548 (1)
Nd2—Fe6^viii	3.0786 (1)	Fe4—Fe6^xvii	2.6420 (1)
Nd2—Fe6^xiii	3.0786 (1)	Fe4—Fe6^vii	2.6649 (1)
Nd2—Fe6^xiv	3.0786 (1)	Fe4—Fe6^xviii	2.6420 (1)
Fe1—Fe1^xv	2.8091 (2)	Fe4—Fe6	2.6649 (1)
Fe1—Fe3^xvi	2.5175 (1)	Fe5—Fe5^xxiii	2.5980 (1)
Fe1—Fe3	2.5175 (1)	Fe5—Fe6^vii	2.5246 (1)
Fe1—Fe4^iv	2.7798 (1)	Fe5—Fe6^xviii	2.5324 (1)
Fe1—Fe4^xvii	2.7798 (1)	Fe5—Fe6^xii	2.4650 (1)
Fe1—Fe5^xvii	2.5031 (1)	Fe5—B1ⁱ	2.1113 (3)
Fe1—Fe5^xviii	2.5031 (1)	Fe6—Fe6^xxiv	2.5529 (1)
Fe1—Fe5ⁱⁱⁱ	2.5031 (1)	Fe6—Fe6^xvii	2.5529 (1)
Fe1—Fe5^iv	2.5031 (1)	Fe6—Fe6^xxii	2.5516 (1)
Fe1—B1	2.0919 (7)

Fe4—Nd1—Fe3ⁱ	48.496 (2)	Fe3^xvi—Fe3—Nd1^xxvii	68.302 (1)
Fe4ⁱⁱ—Nd1—Fe3ⁱ	146.255 (2)	Fe3^xvi—Fe3—Nd1^xvii	68.302 (1)
Fe4—Nd1—Fe4ⁱⁱ	161.998 (3)	Fe3^xvi—Fe3—Nd2^xxvii	130.642 (2)
Fe4—Nd1—Fe6	48.914 (1)	Fe3^xvi—Fe3—Fe1	60.958 (2)
Fe4—Nd1—Fe6^vii	48.914 (1)	Fe3^xvi—Fe3—Fe4^xvii	62.566 (2)
Fe4ⁱⁱ—Nd1—Fe6ⁱⁱ	48.914 (1)	Fe3^xvi—Fe3—Fe4^iv	62.566 (2)
Fe4ⁱⁱ—Nd1—Fe6^vii	129.440 (1)	Fe3^xvi—Fe3—Fe4	169.624 (2)
Fe4—Nd1—Fe6^viii	129.440 (2)	Fe3^xvi—Fe3—Fe5ⁱⁱⁱ	110.617 (2)
Fe4ⁱⁱ—Nd1—Fe6	129.440 (1)	Fe3^xvi—Fe3—Fe5^iv	110.617 (2)
Fe4—Nd1—Fe6ⁱⁱ	129.440 (2)	Fe4^iv—Fe3—Nd1^xvii	117.701 (3)
Fe4ⁱⁱ—Nd1—Fe6^viii	48.914 (1)	Fe4—Fe3—Nd1^xvii	119.994 (2)
Fe5^vi—Nd1—Fe3ⁱ	160.876 (2)	Fe4^xvii—Fe3—Nd1^xvii	62.556 (2)
Fe5ⁱⁱⁱ—Nd1—Fe3ⁱ	100.298 (2)	Fe4—Fe3—Nd1^xxvii	119.994 (2)
Fe5^v—Nd1—Fe3ⁱ	129.256 (2)	Fe4^iv—Fe3—Nd1^xxvii	62.556 (2)
Fe5^iv—Nd1—Fe3ⁱ	82.342 (2)	Fe4^xvii—Fe3—Nd1^xxvii	117.701 (3)
Fe5^v—Nd1—Fe4ⁱⁱ	51.846 (2)	Fe4^xvii—Fe3—Nd2^xxvii	118.226 (2)
Fe5^iv—Nd1—Fe4	51.846 (2)	Fe4^iv—Fe3—Nd2^xxvii	118.226 (2)
Fe5^iv—Nd1—Fe4ⁱⁱ	112.487 (2)	Fe4—Fe3—Nd2^xxvii	59.735 (2)
Fe5ⁱⁱⁱ—Nd1—Fe4	51.846 (2)	Fe4^xvii—Fe3—Fe4	114.340 (2)
Fe5^v—Nd1—Fe4	112.488 (2)	Fe4^iv—Fe3—Fe4	114.340 (2)
Fe5ⁱⁱⁱ—Nd1—Fe4ⁱⁱ	112.487 (2)	Fe4^xvii—Fe3—Fe4^iv	118.143 (3)
Fe5^vi—Nd1—Fe4	112.488 (2)	Fe5ⁱⁱⁱ—Fe3—Nd1^xvii	117.213 (2)
Fe5^vi—Nd1—Fe4ⁱⁱ	51.846 (2)	Fe5^iv—Fe3—Nd1^xxvii	117.213 (2)
Fe5^v—Nd1—Fe5^vi	49.921 (2)	Fe5ⁱⁱⁱ—Fe3—Nd1^xxvii	176.912 (3)
Fe5^iv—Nd1—Fe5ⁱⁱⁱ	49.921 (2)	Fe5^iv—Fe3—Nd1^xvii	176.912 (3)
Fe5^vi—Nd1—Fe5ⁱⁱⁱ	60.844 (3)	Fe5ⁱⁱⁱ—Fe3—Nd2^xxvii	111.733 (3)
Fe5^v—Nd1—Fe5^iv	60.844 (3)	Fe5^iv—Fe3—Nd2^xxvii	111.733 (3)
Fe5^v—Nd1—Fe5ⁱⁱⁱ	82.471 (2)	Fe5^iv—Fe3—Fe4^xvii	114.357 (3)
Fe5^vi—Nd1—Fe5^iv	82.471 (2)	Fe5^iv—Fe3—Fe4	60.745 (2)
Fe5ⁱⁱⁱ—Nd1—Fe6^vii	86.201 (2)	Fe5ⁱⁱⁱ—Fe3—Fe4^iv	114.357 (3)
Fe5^iv—Nd1—Fe6^vii	45.431 (2)	Fe5ⁱⁱⁱ—Fe3—Fe4^xvii	63.383 (2)
Fe5ⁱⁱⁱ—Nd1—Fe6	45.431 (1)	Fe5^iv—Fe3—Fe4^iv	63.383 (2)
Fe5ⁱⁱⁱ—Nd1—Fe6^viii	126.611 (2)	Fe5ⁱⁱⁱ—Fe3—Fe4	60.745 (2)
Fe5^iv—Nd1—Fe6	86.201 (2)	Fe5^iv—Fe3—Fe5ⁱⁱⁱ	60.202 (3)
Fe5^v—Nd1—Fe6^vii	87.757 (2)	Fe6^xvii—Fe3—Nd1^xxvii	122.400 (3)
Fe5^iv—Nd1—Fe6^viii	87.757 (2)	Fe6^xvii—Fe3—Nd1^xvii	68.233 (2)
Fe5ⁱⁱⁱ—Nd1—Fe6ⁱⁱ	87.757 (2)	Fe6^xviii—Fe3—Nd1^xvii	122.400 (3)
Fe5^vi—Nd1—Fe6	87.757 (2)	Fe6^xviii—Fe3—Nd1^xxvii	68.233 (2)
Fe5^vi—Nd1—Fe6^vii	126.611 (2)	Fe6^xviii—Fe3—Nd2^xxvii	63.183 (2)
Fe5^v—Nd1—Fe6ⁱⁱ	86.201 (2)	Fe6^xvii—Fe3—Nd2^xxvii	63.183 (2)
Fe5^vi—Nd1—Fe6^viii	86.201 (2)	Fe6^xviii—Fe3—Fe1	112.420 (2)
Fe5^iv—Nd1—Fe6ⁱⁱ	126.611 (2)	Fe6^xvii—Fe3—Fe1	112.420 (2)
Fe5^v—Nd1—Fe6	126.610 (2)	Fe6^xvii—Fe3—Fe3^xvi	121.486 (2)
Fe5^vi—Nd1—Fe6ⁱⁱ	45.431 (1)	Fe6^xviii—Fe3—Fe3^xvi	121.486 (2)
Fe5^v—Nd1—Fe6^viii	45.431 (2)	Fe6^xviii—Fe3—Fe4	60.829 (2)
Fe6^viii—Nd1—Fe3ⁱ	104.734 (2)	Fe6^xviii—Fe3—Fe4^iv	63.466 (2)
Fe6^vii—Nd1—Fe3ⁱ	42.652 (2)	Fe6^xviii—Fe3—Fe4^xvii	174.054 (4)
Fe6ⁱⁱ—Nd1—Fe3ⁱ	144.204 (2)	Fe6^xvii—Fe3—Fe4	60.829 (2)
Fe6—Nd1—Fe3ⁱ	79.705 (2)	Fe6^xvii—Fe3—Fe4^xvii	63.466 (2)
Fe6^viii—Nd1—Fe6ⁱⁱ	97.700 (2)	Fe6^xvii—Fe3—Fe4^iv	174.054 (4)
Fe6^viii—Nd1—Fe6^vii	81.732 (2)	Fe6^xvii—Fe3—Fe5^iv	110.671 (3)
Fe6ⁱⁱ—Nd1—Fe6^vii	171.964 (2)	Fe6^xviii—Fe3—Fe5^iv	60.678 (2)
Fe6^viii—Nd1—Fe6	171.963 (2)	Fe6^xvii—Fe3—Fe5ⁱⁱⁱ	60.678 (2)
Fe6ⁱⁱ—Nd1—Fe6	81.732 (3)	Fe6^xviii—Fe3—Fe5ⁱⁱⁱ	110.671 (3)
Fe6^vii—Nd1—Fe6	97.700 (3)	Fe6^xviii—Fe3—Fe6^xvii	114.309 (4)
B1—Nd1—Fe3ⁱ	122.656 (1)	Fe1ⁱ—Fe4—Fe3	134.567 (4)
B1—Nd1—Fe4	80.999 (2)	Fe3^xxiv—Fe4—Fe1ⁱ	55.156 (3)
B1—Nd1—Fe4ⁱⁱ	80.999 (2)	Fe3ⁱ—Fe4—Fe1ⁱ	55.156 (3)
B1—Nd1—Fe5^v	41.236 (1)	Fe3^xxiv—Fe4—Fe3	152.229 (2)
B1—Nd1—Fe5ⁱⁱⁱ	41.236 (1)	Fe3^xxiv—Fe4—Fe3ⁱ	54.866 (3)
B1—Nd1—Fe5^iv	41.236 (1)	Fe3ⁱ—Fe4—Fe3	152.229 (2)
B1—Nd1—Fe5^vi	41.236 (1)	Fe3^xxiv—Fe4—Fe5ⁱⁱⁱ	103.027 (3)
B1—Nd1—Fe6	85.982 (1)	Fe3ⁱ—Fe4—Fe5ⁱⁱⁱ	131.711 (4)
B1—Nd1—Fe6^vii	85.982 (1)	Fe3ⁱ—Fe4—Fe5^vii	99.912 (3)
B1—Nd1—Fe6ⁱⁱ	85.982 (1)	Fe3^xxiv—Fe4—Fe5^iv	131.711 (4)
B1—Nd1—Fe6^viii	85.982 (1)	Fe3^xxiv—Fe4—Fe5	99.912 (3)
Fe2^ix—Nd2—Fe2^viii	170.751 (1)	Fe3ⁱ—Fe4—Fe5^iv	103.027 (3)
Fe4ⁱ—Nd2—Fe2^viii	90.9	Fe3ⁱ—Fe4—Fe5	57.201 (2)
Fe4ⁱ—Nd2—Fe2^ix	90.9	Fe3^xxiv—Fe4—Fe5^vii	57.201 (2)
Fe4^x—Nd2—Fe2^ix	90.9	Fe3^xxiv—Fe4—Fe6	53.591 (2)
Fe4^x—Nd2—Fe2^viii	90.9	Fe3^xxiv—Fe4—Fe6^vii	105.185 (3)
Fe4^x—Nd2—Fe4ⁱ	157.801 (3)	Fe3ⁱ—Fe4—Fe6	105.186 (3)
Fe4^x—Nd2—Fe5^x	53.410 (2)	Fe3ⁱ—Fe4—Fe6^vii	53.591 (2)
Fe4ⁱ—Nd2—Fe5ⁱ	53.410 (2)	Fe5—Fe4—Fe1ⁱ	53.777 (2)
Fe4ⁱ—Nd2—Fe5^xi	113.570 (2)	Fe5^vii—Fe4—Fe1ⁱ	53.777 (2)
Fe4ⁱ—Nd2—Fe5^x	113.570 (2)	Fe5^iv—Fe4—Fe1ⁱ	151.041 (2)
Fe4^x—Nd2—Fe5ⁱ	113.570 (2)	Fe5ⁱⁱⁱ—Fe4—Fe1ⁱ	151.041 (2)
Fe4^x—Nd2—Fe5^xi	53.410 (2)	Fe5—Fe4—Fe3	104.736 (3)
Fe4ⁱ—Nd2—Fe5^xii	53.410 (2)	Fe5ⁱⁱⁱ—Fe4—Fe3	56.164 (2)
Fe4^x—Nd2—Fe5^xii	113.570 (2)	Fe5^iv—Fe4—Fe3	56.164 (2)
Fe4ⁱ—Nd2—Fe6^vii	50.998 (2)	Fe5^vii—Fe4—Fe3	104.735 (3)
Fe4^x—Nd2—Fe6^xiii	137.833 (1)	Fe5ⁱⁱⁱ—Fe4—Fe5^vii	99.508 (2)
Fe4^x—Nd2—Fe6^vii	137.833 (1)	Fe5—Fe4—Fe5^vii	101.556 (3)
Fe4^x—Nd2—Fe6^xiv	50.998 (2)	Fe5^iv—Fe4—Fe5^vii	154.825 (2)
Fe4^x—Nd2—Fe6^viii	50.998 (2)	Fe5ⁱⁱⁱ—Fe4—Fe5^iv	57.043 (3)
Fe4ⁱ—Nd2—Fe6^xiv	137.833 (1)	Fe5^iv—Fe4—Fe5	99.509 (2)
Fe4ⁱ—Nd2—Fe6^viii	137.833 (1)	Fe5ⁱⁱⁱ—Fe4—Fe5	154.826 (2)
Fe4ⁱ—Nd2—Fe6^xiii	50.998 (2)	Fe6^xvii—Fe4—Fe1ⁱ	105.927 (3)
Fe5^xi—Nd2—Fe2^viii	137.193 (1)	Fe6^vii—Fe4—Fe1ⁱ	97.208 (2)
Fe5ⁱ—Nd2—Fe2^ix	137.193 (2)	Fe6^xviii—Fe4—Fe1ⁱ	105.927 (3)
Fe5^x—Nd2—Fe2^viii	49.348 (1)	Fe6—Fe4—Fe1ⁱ	97.208 (2)
Fe5^xii—Nd2—Fe2^ix	49.348 (1)	Fe6^xviii—Fe4—Fe3ⁱ	101.755 (2)
Fe5^xii—Nd2—Fe2^viii	137.193 (2)	Fe6^xviii—Fe4—Fe3	52.397 (2)
Fe5^x—Nd2—Fe2^ix	137.193 (2)	Fe6—Fe4—Fe3	99.268 (2)
Fe5^xi—Nd2—Fe2^ix	49.348 (1)	Fe6^xviii—Fe4—Fe3^xxiv	154.975 (3)
Fe5ⁱ—Nd2—Fe2^viii	49.348 (1)	Fe6^vii—Fe4—Fe3	99.269 (2)
Fe5^x—Nd2—Fe5^xi	88.025 (2)	Fe6^xvii—Fe4—Fe3ⁱ	154.975 (3)
Fe5^xi—Nd2—Fe5ⁱ	118.724 (2)	Fe6^xvii—Fe4—Fe3	52.397 (2)
Fe5^xii—Nd2—Fe5^xi	60.991 (2)	Fe6^xvii—Fe4—Fe3^xxiv	101.755 (2)
Fe5^xii—Nd2—Fe5^x	118.724 (2)	Fe6^xvii—Fe4—Fe5^vii	55.924 (2)
Fe5^x—Nd2—Fe5ⁱ	60.991 (2)	Fe6^xviii—Fe4—Fe5ⁱⁱⁱ	99.842 (3)
Fe5^xii—Nd2—Fe5ⁱ	88.025 (2)	Fe6^vii—Fe4—Fe5	55.498 (2)
Fe5^xi—Nd2—Fe6^vii	163.127 (2)	Fe6^vii—Fe4—Fe5ⁱⁱⁱ	107.787 (3)
Fe5^x—Nd2—Fe6^xiii	163.127 (2)	Fe6^xvii—Fe4—Fe5ⁱⁱⁱ	56.149 (2)
Fe5ⁱ—Nd2—Fe6^xiii	104.370 (3)	Fe6^vii—Fe4—Fe5^iv	54.468 (2)
Fe5ⁱ—Nd2—Fe6^vii	48.632 (2)	Fe6—Fe4—Fe5	150.702 (4)
Fe5^xi—Nd2—Fe6^xiii	92.744 (2)	Fe6^xvii—Fe4—Fe5^iv	99.842 (3)
Fe5ⁱ—Nd2—Fe6^viii	92.744 (2)	Fe6^vii—Fe4—Fe5^vii	150.703 (3)
Fe5^xii—Nd2—Fe6^xiii	48.632 (2)	Fe6^xviii—Fe4—Fe5^iv	56.149 (2)
Fe5^x—Nd2—Fe6^vii	92.744 (2)	Fe6—Fe4—Fe5^iv	107.787 (3)
Fe5^xii—Nd2—Fe6^xiv	92.744 (2)	Fe6^xviii—Fe4—Fe5	55.924 (2)
Fe5ⁱ—Nd2—Fe6^xiv	163.127 (2)	Fe6^xviii—Fe4—Fe5^vii	128.374 (3)
Fe5^xii—Nd2—Fe6^vii	104.370 (2)	Fe6^xvii—Fe4—Fe5	128.373 (3)
Fe5^xii—Nd2—Fe6^viii	163.127 (2)	Fe6—Fe4—Fe5ⁱⁱⁱ	54.468 (2)
Fe5^xi—Nd2—Fe6^viii	104.370 (2)	Fe6—Fe4—Fe5^vii	55.497 (2)
Fe5^x—Nd2—Fe6^xiv	104.370 (2)	Fe6^xvii—Fe4—Fe6^vii	151.434 (3)
Fe5^xi—Nd2—Fe6^xiv	48.632 (2)	Fe6^vii—Fe4—Fe6	136.385 (4)
Fe5^x—Nd2—Fe6^viii	48.632 (2)	Fe6^xvii—Fe4—Fe6^xviii	99.331 (3)
Fe6^xiii—Nd2—Fe2^ix	47.509 (1)	Fe6^xvii—Fe4—Fe6	57.507 (2)
Fe6^vii—Nd2—Fe2^viii	47.509 (1)	Fe6^xviii—Fe4—Fe6	151.434 (3)
Fe6^viii—Nd2—Fe2^ix	128.949 (1)	Fe6^xviii—Fe4—Fe6^vii	57.508 (2)
Fe6^vii—Nd2—Fe2^ix	128.949 (1)	Nd2^xxvii—Fe5—Nd1ⁱ	118.724 (3)
Fe6^xiv—Nd2—Fe2^viii	128.949 (1)	Fe1ⁱ—Fe5—Nd1ⁱ	113.015 (2)
Fe6^xiv—Nd2—Fe2^ix	47.509 (1)	Fe1ⁱ—Fe5—Nd2^xxvii	68.951 (2)
Fe6^xiii—Nd2—Fe2^viii	128.949 (1)	Fe1ⁱ—Fe5—Fe2^xviii	130.612 (3)
Fe6^viii—Nd2—Fe2^viii	47.509 (1)	Fe1ⁱ—Fe5—Fe3ⁱ	59.216 (3)
Fe6^viii—Nd2—Fe6^xiv	81.715 (2)	Fe1ⁱ—Fe5—Fe4	63.622 (2)
Fe6^xiii—Nd2—Fe6^xiv	88.587 (2)	Fe1ⁱ—Fe5—Fe4ⁱ	111.011 (3)
Fe6^xiii—Nd2—Fe6^vii	81.715 (2)	Fe1ⁱ—Fe5—Fe5^xxiii	58.739 (1)
Fe6^vii—Nd2—Fe6^xiv	146.227 (3)	Fe1ⁱ—Fe5—Fe6^xviii	118.550 (2)
Fe6^viii—Nd2—Fe6^xiii	146.227 (3)	Fe1ⁱ—Fe5—Fe6^vii	108.680 (3)
Fe6^viii—Nd2—Fe6^vii	88.587 (2)	Fe2^xviii—Fe5—Nd1ⁱ	72.898 (2)
Fe1^xv—Fe1—Nd2^xxv	63.879 (2)	Fe2^xviii—Fe5—Nd2^xxvii	66.433 (1)
Fe3—Fe1—Nd2^xxv	112.638 (2)	Fe2^xviii—Fe5—Fe3ⁱ	164.116 (2)
Fe3^xvi—Fe1—Nd2^xxv	112.638 (2)	Fe2^xviii—Fe5—Fe4ⁱ	115.040 (3)
Fe3^xvi—Fe1—Fe1^xv	150.958 (2)	Fe2^xviii—Fe5—Fe4	111.131 (3)
Fe3—Fe1—Fe1^xv	150.958 (2)	Fe2^xviii—Fe5—Fe5^xxiii	134.608 (1)
Fe3^xvi—Fe1—Fe3	58.084 (4)	Fe3ⁱ—Fe5—Nd1ⁱ	116.956 (2)
Fe3^xvi—Fe1—Fe4^xvii	59.857 (2)	Fe3ⁱ—Fe5—Nd2^xxvii	114.328 (3)
Fe3—Fe1—Fe4^xvii	59.857 (2)	Fe3ⁱ—Fe5—Fe4ⁱ	63.091 (3)
Fe3^xvi—Fe1—Fe4^iv	59.857 (2)	Fe3ⁱ—Fe5—Fe4	59.416 (2)
Fe3—Fe1—Fe4^iv	59.857 (2)	Fe3ⁱ—Fe5—Fe5^xxiii	59.899 (2)
Fe4^iv—Fe1—Nd2^xxv	61.178 (2)	Fe4ⁱ—Fe5—Nd1ⁱ	65.312 (3)
Fe4^xvii—Fe1—Nd2^xxv	171.065 (4)	Fe4—Fe5—Nd1ⁱ	175.800 (3)
Fe4^xvii—Fe1—Fe1^xv	125.057 (2)	Fe4—Fe5—Nd2^xxvii	63.052 (2)
Fe4^iv—Fe1—Fe1^xv	125.057 (2)	Fe4ⁱ—Fe5—Nd2^xxvii	175.813 (2)
Fe4^iv—Fe1—Fe4^xvii	109.887 (5)	Fe4ⁱ—Fe5—Fe4	113.006 (2)
Fe5^xvii—Fe1—Nd2^xxv	119.542 (2)	Fe5^xxiii—Fe5—Nd1ⁱ	65.039 (1)
Fe5ⁱⁱⁱ—Fe1—Nd2^xxv	119.542 (2)	Fe5^xxiii—Fe5—Nd2^xxvii	120.639 (2)
Fe5^iv—Fe1—Nd2^xxv	63.971 (1)	Fe5^xxiii—Fe5—Fe4ⁱ	61.479 (1)
Fe5^xviii—Fe1—Nd2^xxv	63.971 (2)	Fe5^xxiii—Fe5—Fe4	110.762 (2)
Fe5^xvii—Fe1—Fe1^xv	93.532 (3)	Fe6^xii—Fe5—Nd1ⁱ	71.739 (2)
Fe5^iv—Fe1—Fe1^xv	93.532 (3)	Fe6^vii—Fe5—Nd1ⁱ	119.936 (2)
Fe5ⁱⁱⁱ—Fe1—Fe1^xv	93.532 (3)	Fe6^xviii—Fe5—Nd1ⁱ	124.314 (2)
Fe5^xviii—Fe1—Fe1^xv	93.532 (3)	Fe6^xii—Fe5—Nd2^xxvii	117.797 (2)
Fe5^iv—Fe1—Fe3^xvi	111.102 (4)	Fe6^xviii—Fe5—Nd2^xxvii	65.829 (2)
Fe5ⁱⁱⁱ—Fe1—Fe3	62.112 (2)	Fe6^vii—Fe5—Nd2^xxvii	115.540 (2)
Fe5^xviii—Fe1—Fe3	111.102 (4)	Fe6^xii—Fe5—Fe1ⁱ	169.483 (4)
Fe5^xviii—Fe1—Fe3^xvi	62.113 (2)	Fe6^vii—Fe5—Fe2^xviii	108.780 (3)
Fe5^iv—Fe1—Fe3	62.112 (2)	Fe6^xviii—Fe5—Fe2^xviii	58.437 (2)
Fe5^xvii—Fe1—Fe3^xvi	62.113 (2)	Fe6^xii—Fe5—Fe2^xviii	59.247 (2)
Fe5^xvii—Fe1—Fe3	111.102 (4)	Fe6^xviii—Fe5—Fe3ⁱ	106.613 (3)
Fe5ⁱⁱⁱ—Fe1—Fe3^xvi	111.102 (4)	Fe6^xii—Fe5—Fe3ⁱ	110.327 (3)
Fe5^xvii—Fe1—Fe4^xvii	62.601 (2)	Fe6^vii—Fe5—Fe3ⁱ	55.880 (2)
Fe5^xviii—Fe1—Fe4^xvii	112.918 (3)	Fe6^xii—Fe5—Fe4ⁱ	61.617 (2)
Fe5^xviii—Fe1—Fe4^iv	62.601 (2)	Fe6^vii—Fe5—Fe4ⁱ	60.353 (2)
Fe5ⁱⁱⁱ—Fe1—Fe4^iv	112.918 (3)	Fe6^xviii—Fe5—Fe4	59.784 (2)
Fe5ⁱⁱⁱ—Fe1—Fe4^xvii	62.601 (2)	Fe6^vii—Fe5—Fe4	60.445 (2)
Fe5^iv—Fe1—Fe4^xvii	112.918 (3)	Fe6^xviii—Fe5—Fe4ⁱ	111.277 (3)
Fe5^xvii—Fe1—Fe4^iv	112.918 (3)	Fe6^xii—Fe5—Fe4	111.136 (3)
Fe5^iv—Fe1—Fe4^iv	62.601 (2)	Fe6^xviii—Fe5—Fe5^xxiii	166.219 (2)
Fe5ⁱⁱⁱ—Fe1—Fe5^iv	62.523 (3)	Fe6^vii—Fe5—Fe5^xxiii	106.451 (2)
Fe5^xviii—Fe1—Fe5^xvii	62.523 (2)	Fe6^xii—Fe5—Fe5^xxiii	118.473 (2)
Fe5^iv—Fe1—Fe5^xvii	172.937 (5)	Fe6^xii—Fe5—Fe6^xviii	61.388 (2)
Fe5ⁱⁱⁱ—Fe1—Fe5^xviii	172.937 (5)	Fe6^vii—Fe5—Fe6^xviii	60.639 (2)
Fe5ⁱⁱⁱ—Fe1—Fe5^xvii	116.988 (2)	Fe6^xii—Fe5—Fe6^vii	61.534 (2)
Fe5^iv—Fe1—Fe5^xviii	116.988 (2)	B1ⁱ—Fe5—Nd1ⁱ	64.82 (2)
B1^xv—Fe1—Nd2^xxv	72.807 (6)	B1ⁱ—Fe5—Nd2^xxvii	75.331 (16)
B1—Fe1—Nd2^xxv	72.807 (6)	B1ⁱ—Fe5—Fe1ⁱ	53.09 (2)
B1—Fe1—Fe1^xv	47.825 (17)	B1ⁱ—Fe5—Fe2^xviii	95.299 (9)
B1^xv—Fe1—Fe1^xv	47.825 (17)	B1ⁱ—Fe5—Fe3ⁱ	100.223 (10)
B1^xv—Fe1—Fe3^xvi	103.134 (17)	B1ⁱ—Fe5—Fe4ⁱ	108.123 (15)
B1^xv—Fe1—Fe3	161.217 (17)	B1ⁱ—Fe5—Fe4	112.98 (2)
B1—Fe1—Fe3	103.133 (17)	B1ⁱ—Fe5—Fe5^xxiii	52.031 (6)
B1—Fe1—Fe3^xvi	161.216 (17)	B1ⁱ—Fe5—Fe6^xviii	139.178 (10)
B1—Fe1—Fe4^iv	112.683 (8)	B1ⁱ—Fe5—Fe6^xii	134.77 (2)
B1—Fe1—Fe4^xvii	112.683 (8)	B1ⁱ—Fe5—Fe6^vii	155.852 (7)
B1^xv—Fe1—Fe4^xvii	112.684 (8)	Nd2^xiv—Fe6—Nd1	73.498 (2)
B1^xv—Fe1—Fe4^iv	112.684 (8)	Fe2—Fe6—Nd1	70.223 (2)
B1—Fe1—Fe5^iv	53.808 (13)	Fe2—Fe6—Nd2^xiv	67.251 (2)
B1^xv—Fe1—Fe5ⁱⁱⁱ	132.315 (12)	Fe2—Fe6—Fe4^xxiv	117.973 (3)
B1^xv—Fe1—Fe5^xviii	53.808 (13)	Fe2—Fe6—Fe4	120.221 (3)
B1^xv—Fe1—Fe5^xvii	53.808 (13)	Fe2—Fe6—Fe5^vii	167.443 (3)
B1—Fe1—Fe5ⁱⁱⁱ	53.808 (13)	Fe2—Fe6—Fe5^xix	61.891 (2)
B1—Fe1—Fe5^xvii	132.315 (12)	Fe2—Fe6—Fe6^xxiv	110.695 (3)
B1—Fe1—Fe5^xviii	132.315 (12)	Fe2—Fe6—Fe6^xvii	110.695 (2)
B1^xv—Fe1—Fe5^iv	132.315 (12)	Fe2—Fe6—Fe6^xxii	59.314 (2)
B1^xv—Fe1—B1	95.65 (3)	Fe3^xxiv—Fe6—Nd1	69.114 (2)
Nd1—Fe2—Nd1^xxi	180.0	Fe3^xxiv—Fe6—Nd2^xiv	72.795 (2)
Nd2^xxvi—Fe2—Nd1	108.529 (1)	Fe3^xxiv—Fe6—Fe2	129.077 (3)
Nd2^xxvi—Fe2—Nd1^xxi	71.471 (1)	Fe3^xxiv—Fe6—Fe4	62.943 (3)
Nd2^xiv—Fe2—Nd1^xxi	108.529 (1)	Fe3^xxiv—Fe6—Fe4^xxiv	66.775 (2)
Nd2^xiv—Fe2—Nd1	71.471 (1)	Fe3^xxiv—Fe6—Fe5^vii	63.442 (2)
Nd2^xxvi—Fe2—Nd2^xiv	180.0	Fe3^xxiv—Fe6—Fe5ⁱⁱⁱ	119.770 (3)
Fe5^xx—Fe2—Nd1^xxi	60.234 (2)	Fe3^xxiv—Fe6—Fe5^xix	125.541 (3)
Fe5^xix—Fe2—Nd1	119.766 (2)	Fe3^xxiv—Fe6—Fe6^xvii	112.117 (3)
Fe5ⁱⁱⁱ—Fe2—Nd1^xxi	119.766 (2)	Fe3^xxiv—Fe6—Fe6^xxiv	113.887 (3)
Fe5^vi—Fe2—Nd1	60.234 (2)	Fe3^xxiv—Fe6—Fe6^xxii	171.434 (2)
Fe5^xix—Fe2—Nd1^xxi	60.234 (2)	Fe4—Fe6—Nd1	62.754 (2)
Fe5ⁱⁱⁱ—Fe2—Nd1	60.234 (2)	Fe4^xxiv—Fe6—Nd1	125.456 (2)
Fe5^vi—Fe2—Nd1^xxi	119.766 (2)	Fe4—Fe6—Nd2^xiv	125.737 (2)
Fe5^xx—Fe2—Nd1	119.766 (2)	Fe4^xxiv—Fe6—Nd2^xiv	64.106 (3)
Fe5^vi—Fe2—Nd2^xxvi	64.220 (2)	Fe4^xxiv—Fe6—Fe4	118.719 (2)
Fe5^vi—Fe2—Nd2^xiv	115.780 (2)	Fe5^xix—Fe6—Nd1	125.584 (3)
Fe5^xx—Fe2—Nd2^xiv	64.220 (1)	Fe5^vii—Fe6—Nd1	120.001 (3)
Fe5^xix—Fe2—Nd2^xxvi	115.780 (2)	Fe5ⁱⁱⁱ—Fe6—Nd1	62.829 (2)
Fe5^xix—Fe2—Nd2^xiv	64.220 (2)	Fe5^vii—Fe6—Nd2^xiv	121.129 (2)
Fe5^xx—Fe2—Nd2^xxvi	115.780 (1)	Fe5^xix—Fe6—Nd2^xiv	65.539 (2)
Fe5ⁱⁱⁱ—Fe2—Nd2^xxvi	64.220 (1)	Fe5ⁱⁱⁱ—Fe6—Nd2^xiv	121.616 (3)
Fe5ⁱⁱⁱ—Fe2—Nd2^xiv	115.780 (1)	Fe5ⁱⁱⁱ—Fe6—Fe2	62.825 (2)
Fe5^vi—Fe2—Fe5ⁱⁱⁱ	74.072 (3)	Fe5^xix—Fe6—Fe4	168.723 (3)
Fe5^vi—Fe2—Fe5^xx	105.928 (3)	Fe5ⁱⁱⁱ—Fe6—Fe4	63.915 (3)
Fe5^vi—Fe2—Fe5^xix	180.0	Fe5^vii—Fe6—Fe4	64.057 (2)
Fe5^xix—Fe2—Fe5ⁱⁱⁱ	105.928 (3)	Fe5ⁱⁱⁱ—Fe6—Fe4^xxiv	171.711 (3)
Fe5^xx—Fe2—Fe5ⁱⁱⁱ	180.0	Fe5^vii—Fe6—Fe4^xxiv	63.498 (3)
Fe5^xix—Fe2—Fe5^xx	74.072 (3)	Fe5^xix—Fe6—Fe4^xxiv	64.293 (2)
Fe6—Fe2—Nd1^xxi	114.177 (1)	Fe5ⁱⁱⁱ—Fe6—Fe5^vii	113.766 (2)
Fe6ⁱⁱ—Fe2—Nd1^xxi	114.178 (2)	Fe5ⁱⁱⁱ—Fe6—Fe5^xix	111.525 (3)
Fe6—Fe2—Nd1	65.823 (2)	Fe5^vii—Fe6—Fe5^xix	111.465 (2)
Fe6ⁱⁱ—Fe2—Nd1	65.822 (1)	Fe5ⁱⁱⁱ—Fe6—Fe6^xvii	60.384 (2)
Fe6^xxii—Fe2—Nd1^xxi	65.822 (2)	Fe5^xix—Fe6—Fe6^xxii	58.004 (2)
Fe6^xxii—Fe2—Nd1	114.178 (1)	Fe5^vii—Fe6—Fe6^xxii	108.211 (2)
Fe6^xxi—Fe2—Nd1	114.178 (1)	Fe5^vii—Fe6—Fe6^xvii	59.831 (3)
Fe6^xxi—Fe2—Nd1^xxi	65.822 (2)	Fe5^vii—Fe6—Fe6^xxiv	58.083 (3)
Fe6^xxi—Fe2—Nd2^xiv	114.761 (2)	Fe5^xix—Fe6—Fe6^xxiv	59.531 (2)
Fe6^xxi—Fe2—Nd2^xxvi	65.239 (2)	Fe5ⁱⁱⁱ—Fe6—Fe6^xxii	60.609 (2)
Fe6^xxii—Fe2—Nd2^xxvi	65.239 (2)	Fe5^xix—Fe6—Fe6^xvii	107.928 (2)
Fe6ⁱⁱ—Fe2—Nd2^xiv	65.239 (2)	Fe5ⁱⁱⁱ—Fe6—Fe6^xxiv	110.061 (2)
Fe6ⁱⁱ—Fe2—Nd2^xxvi	114.761 (2)	Fe6^xxii—Fe6—Nd1	116.076 (2)
Fe6^xxii—Fe2—Nd2^xiv	114.761 (2)	Fe6^xvii—Fe6—Nd1	112.026 (3)
Fe6—Fe2—Nd2^xiv	65.240 (2)	Fe6^xxiv—Fe6—Nd1	171.927 (2)
Fe6—Fe2—Nd2^xxvi	114.760 (2)	Fe6^xxii—Fe6—Nd2^xiv	114.776 (2)
Fe6—Fe2—Fe5^xx	122.073 (2)	Fe6^xvii—Fe6—Nd2^xiv	173.446 (2)
Fe6ⁱⁱ—Fe2—Fe5^xx	59.672 (2)	Fe6^xxiv—Fe6—Nd2^xiv	114.425 (3)
Fe6—Fe2—Fe5^vi	120.329 (2)	Fe6^xxiv—Fe6—Fe4	111.302 (3)
Fe6^xxii—Fe2—Fe5ⁱⁱⁱ	59.672 (2)	Fe6^xxiv—Fe6—Fe4^xxiv	61.697 (2)
Fe6ⁱⁱ—Fe2—Fe5^vi	57.927 (2)	Fe6^xxii—Fe6—Fe4	112.491 (3)
Fe6—Fe2—Fe5ⁱⁱⁱ	57.927 (2)	Fe6^xvii—Fe6—Fe4^xxiv	113.213 (3)
Fe6^xxii—Fe2—Fe5^xix	57.927 (2)	Fe6^xxii—Fe6—Fe4^xxiv	112.096 (3)
Fe6^xxii—Fe2—Fe5^xx	120.328 (2)	Fe6^xvii—Fe6—Fe4	60.796 (3)
Fe6^xxi—Fe2—Fe5^vi	59.672 (2)	Fe6^xxii—Fe6—Fe6^xvii	60.018 (1)
Fe6^xxi—Fe2—Fe5ⁱⁱⁱ	122.073 (2)	Fe6^xxiv—Fe6—Fe6^xvii	59.966 (2)
Fe6^xxii—Fe2—Fe5^vi	122.073 (2)	Fe6^xxii—Fe6—Fe6^xxiv	60.018 (1)
Fe6ⁱⁱ—Fe2—Fe5^xix	122.073 (2)	Fe1—B1—Nd1	137.825 (17)
Fe6^xxi—Fe2—Fe5^xix	120.328 (2)	Fe1^xv—B1—Nd1	137.825 (17)
Fe6ⁱⁱ—Fe2—Fe5ⁱⁱⁱ	120.328 (2)	Fe1—B1—Fe1^xv	84.35 (3)
Fe6^xxi—Fe2—Fe5^xx	57.927 (2)	Fe1^xv—B1—Fe5^vi	73.097 (9)
Fe6—Fe2—Fe5^xix	59.671 (2)	Fe1—B1—Fe5^vi	134.47 (3)
Fe6ⁱⁱ—Fe2—Fe6^xxii	180.0	Fe1—B1—Fe5^iv	73.098 (9)
Fe6^xxi—Fe2—Fe6^xxii	118.628 (3)	Fe1—B1—Fe5ⁱⁱⁱ	73.098 (9)
Fe6^xxii—Fe2—Fe6	61.372 (3)	Fe1^xv—B1—Fe5^v	73.097 (9)
Fe6^xxi—Fe2—Fe6	180.0	Fe1^xv—B1—Fe5ⁱⁱⁱ	134.47 (3)
Fe6ⁱⁱ—Fe2—Fe6	118.628 (3)	Fe1^xv—B1—Fe5^iv	134.47 (3)
Fe6^xxi—Fe2—Fe6ⁱⁱ	61.373 (3)	Fe1—B1—Fe5^v	134.47 (3)
Nd1^xvii—Fe3—Nd1^xxvii	65.312 (2)	Fe5^vi—B1—Nd1	73.95 (2)
Nd2^xxvii—Fe3—Nd1^xxvii	70.540 (2)	Fe5^iv—B1—Nd1	73.95 (2)
Nd2^xxvii—Fe3—Nd1^xvii	70.540 (2)	Fe5ⁱⁱⁱ—B1—Nd1	73.95 (2)
Fe1—Fe3—Nd1^xvii	118.804 (3)	Fe5^v—B1—Nd1	73.95 (2)
Fe1—Fe3—Nd1^xxvii	118.804 (3)	Fe5ⁱⁱⁱ—B1—Fe5^iv	75.939 (11)
Fe1—Fe3—Nd2^xxvii	168.400 (3)	Fe5^vi—B1—Fe5^v	75.939 (11)
Fe1—Fe3—Fe4^iv	64.987 (2)	Fe5^iv—B1—Fe5^v	95.166 (15)
Fe1—Fe3—Fe4^xvii	64.987 (2)	Fe5^iv—B1—Fe5^vi	147.90 (5)
Fe1—Fe3—Fe4	108.666 (3)	Fe5ⁱⁱⁱ—B1—Fe5^v	147.90 (5)
Fe1—Fe3—Fe5^iv	58.672 (3)	Fe5ⁱⁱⁱ—B1—Fe5^vi	95.166 (15)
Fe1—Fe3—Fe5ⁱⁱⁱ	58.672 (3)

Symmetry codes: (i) y+1/2, −x+1/2, −z+1/2; (ii) x, y, −z; (iii) x−1/2, −y+1/2, −z+1/2; (iv) −y+1/2, x−1/2, −z+1/2; (v) −y+1/2, x−1/2, z−1/2; (vi) x−1/2, −y+1/2, z−1/2; (vii) y, x, z; (viii) y, x, −z; (ix) x+1, y, z; (x) y+1/2, −x+1/2, z−1/2; (xi) x+1/2, −y+1/2, z−1/2; (xii) x+1/2, −y+1/2, −z+1/2; (xiii) −x+1, −y+1, z; (xiv) −x+1, −y+1, −z; (xv) −x, −y, −z; (xvi) −x, −y, z; (xvii) y−1/2, −x+1/2, −z+1/2; (xviii) −x+1/2, y−1/2, −z+1/2; (xix) −x+1/2, y+1/2, −z+1/2; (xx) −x+1/2, y+1/2, z−1/2; (xxi) −x, −y+1, −z; (xxii) −x, −y+1, z; (xxiii) −y+1, −x+1, z; (xxiv) −y+1/2, x+1/2, −z+1/2; (xxv) −x+1, −y, −z; (xxvi) x−1, y, z; (xxvii) −y+1/2, x−1/2, z+1/2.

(XD) top

Crystal data top

BFe₁₄Nd₂	D_x = 7.585 Mg m⁻³
M_r = 1081.19	Synchrotron radiation, λ = 0.2482 Å
Tetragonal, P4₂/mnm	Cell parameters from 6921 reflections
a = 8.8128 (2) Å	θ = 1.8–21.9°
c = 12.1904 (3) Å	µ = 4.31 mm⁻¹
V = 946.77 (4) Å³	T = 25 K
Z = 4	Block, black
F(000) = 1956	0.13 × 0.06 × 0.03 mm

Data collection top

1/4-chi goniometer diffractometer	θ_max = 21.9°, θ_min = 1.8°
Absorption correction: multi-scan SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0775 before and 0.0590 after correction. The Ratio of minimum to maximum transmission is 0.7638. The λ/2 correction factor is Not present.	h = −26→25
T_min = 0.562, T_max = 0.745	k = −26→25
473257 measured reflections	l = −36→36
R_int = 0.050

Refinement top

Refinement on F²	6921 reflections
Least-squares matrix: full	125 parameters
R[F² > 2σ(F²)] = 0.01	0 restraints
wR(F²) = 0.03	w2 = 1/[s²(F_o²)]
S = 1.00	(Δ/σ)_max < 0.001

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
Nd(1)	0.356951	0.356951	0	0.002
Nd(2)	0.229855	0.770146	0	0.002
Nd(1B)	0.356951	0.356951	0	0.002
Nd(2B)	0.229855	0.770146	0	0.002
Fe(1)	0	0	0.115653	0.002
Fe(2)	0	0.5	0	0.002
Fe(3)	0.098017	0.098017	0.296031	0.002
Fe(4)	0.317572	0.317572	0.254158	0.002
Fe(5)	0.567111	0.224931	0.372272	0.002
Fe(6)	0.139692	0.536848	0.176015	0.002
Fe(1B)	0	0	0.115653	0.002
Fe(2B)	0	0.5	0	0.002
Fe(3B)	0.098017	0.098017	0.296031	0.002
Fe(4B)	0.317572	0.317572	0.254158	0.002
Fe(5B)	0.567111	0.224931	0.372272	0.002
Fe(6B)	0.139692	0.536848	0.176015	0.002
B(1)	0.123933	0.123933	0	0.004

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Nd(1)	0.00162	0.00162	0.001588	−0.000102	0	0
Nd(2)	0.001667	0.001667	0.001455	−0.00022	0	0
Nd(1B)	0.00162	0.00162	0.001588	−0.000102	0	0
Nd(2B)	0.001667	0.001667	0.001455	−0.00022	0	0
Fe(1)	0.00191	0.00191	0.00204	−0.000148	0	0
Fe(2)	0.002343	0.002041	0.001887	0	0	0
Fe(3)	0.002065	0.002065	0.002287	0.000079	−0.000083	−0.000083
Fe(4)	0.002152	0.002152	0.002078	0.000086	0.000051	0.000051
Fe(5)	0.002101	0.001856	0.002264	−0.000046	−0.000031	−0.000135
Fe(6)	0.001943	0.001988	0.002046	−0.000037	−0.000074	−0.000007
Fe(1B)	0.00191	0.00191	0.00204	−0.000148	0	0
Fe(2B)	0.002343	0.002041	0.001887	0	0	0
Fe(3B)	0.002065	0.002065	0.002287	0.000079	−0.000083	−0.000083
Fe(4B)	0.002152	0.002152	0.002078	0.000086	0.000051	0.000051
Fe(5B)	0.002101	0.001856	0.002264	−0.000046	−0.000031	−0.000135
Fe(6B)	0.001943	0.001988	0.002046	−0.000037	−0.000074	−0.000007
B(1)	0.004943	0.004943	0.003396	−0.000209	0	0

Geometric parameters (Å, º) top

ND(1)—ND(1)ⁱ	3.5657	FE(2)—FE(6B)^xix	2.4950
ND(1)—ND(1)ⁱⁱ	3.5657	FE(3)—FE(3)^ix	2.4432
ND(1)—ND(1)ⁱⁱⁱ	3.5657	FE(3)—FE(3)^x	2.4432
ND(1)—ND(1)^iv	3.5657	FE(3)—FE(6)^xii	2.3979
ND(1)—ND(1B)ⁱ	3.5657	FE(3)—FE(6)^xiv	2.3979
ND(1)—ND(1B)ⁱⁱ	3.5657	FE(3)—FE(1B)	2.5154
ND(1)—ND(1B)ⁱⁱⁱ	3.5657	FE(3)—FE(1B)^ix	2.5154
ND(1)—ND(1B)^iv	3.5657	FE(3)—FE(1B)^x	2.5154
ND(2)—FE(4)^v	3.0547	FE(3)—FE(1B)^xi	2.5154
ND(2)—FE(4)^vi	3.0547	FE(3)—FE(3B)^ix	2.4432
ND(2)—FE(4)^vii	3.0547	FE(3)—FE(3B)^x	2.4432
ND(2)—FE(4)^viii	3.0547	FE(3)—FE(6B)^xii	2.3979
ND(2)—FE(4B)^v	3.0547	FE(3)—FE(6B)^xiv	2.3979
ND(2)—FE(4B)^vi	3.0547	FE(5)—FE(6)^xxii	2.4653
ND(2)—FE(4B)^vii	3.0547	FE(5)—FE(1B)^vi	2.4996
ND(2)—FE(4B)^viii	3.0547	FE(5)—FE(1B)^xxii	2.4996
ND(1B)—ND(1B)ⁱ	3.5657	FE(5)—FE(1B)^xxiii	2.4996
ND(1B)—ND(1B)ⁱⁱ	3.5657	FE(5)—FE(1B)^vii	2.4996
ND(1B)—ND(1B)ⁱⁱⁱ	3.5657	FE(5)—FE(6B)^xxii	2.4653
ND(1B)—ND(1B)^iv	3.5657	FE(5)—B(1)^xxiv	2.1093
ND(2B)—FE(4)^v	3.0547	FE(5)—B(1)^xxii	2.1093
ND(2B)—FE(4)^vi	3.0547	FE(5)—B(1)^xxiii	2.1093
ND(2B)—FE(4)^vii	3.0547	FE(5)—B(1)^xxv	2.1093
ND(2B)—FE(4)^viii	3.0547	FE(6)—FE(2B)	2.4950
ND(2B)—FE(4B)^v	3.0547	FE(6)—FE(2B)^xx	2.4950
ND(2B)—FE(4B)^vi	3.0547	FE(6)—FE(2B)^xxi	2.4950
ND(2B)—FE(4B)^vii	3.0547	FE(6)—FE(2B)^xix	2.4950
ND(2B)—FE(4B)^viii	3.0547	FE(6)—FE(3B)^vi	2.3979
FE(1)—FE(3)	2.5154	FE(6)—FE(3B)^vii	2.3979
FE(1)—FE(3)^ix	2.5154	FE(6)—FE(5B)^xiii	2.4653
FE(1)—FE(3)^x	2.5154	FE(1B)—FE(3B)	2.5154
FE(1)—FE(3)^xi	2.5154	FE(1B)—FE(3B)^ix	2.5154
FE(1)—FE(5)^xii	2.4996	FE(1B)—FE(3B)^x	2.5154
FE(1)—FE(5)^xiii	2.4996	FE(1B)—FE(3B)^xi	2.5154
FE(1)—FE(5)^xiv	2.4996	FE(1B)—FE(5B)^xii	2.4996
FE(1)—FE(5)^xv	2.4996	FE(1B)—FE(5B)^xiii	2.4996
FE(1)—FE(3B)	2.5154	FE(1B)—FE(5B)^xiv	2.4996
FE(1)—FE(3B)^ix	2.5154	FE(1B)—FE(5B)^xv	2.4996
FE(1)—FE(3B)^x	2.5154	FE(1B)—B(1)	2.0913
FE(1)—FE(3B)^xi	2.5154	FE(1B)—B(1)^ix	2.0913
FE(1)—FE(5B)^xii	2.4996	FE(1B)—B(1)^xvi	2.0913
FE(1)—FE(5B)^xiii	2.4996	FE(1B)—B(1)^xvii	2.0913
FE(1)—FE(5B)^xiv	2.4996	FE(1B)—B(1)^xviii	2.0913
FE(1)—FE(5B)^xv	2.4996	FE(1B)—B(1)^xix	2.0913
FE(1)—B(1)	2.0913	FE(1B)—B(1)^x	2.0913
FE(1)—B(1)^ix	2.0913	FE(1B)—B(1)^xi	2.0913
FE(1)—B(1)^xvi	2.0913	FE(2B)—FE(6B)	2.4950
FE(1)—B(1)^xvii	2.0913	FE(2B)—FE(6B)^xx	2.4950
FE(1)—B(1)^xviii	2.0913	FE(2B)—FE(6B)^xxi	2.4950
FE(1)—B(1)^xix	2.0913	FE(2B)—FE(6B)^xix	2.4950
FE(1)—B(1)^x	2.0913	FE(3B)—FE(3B)^ix	2.4432
FE(1)—B(1)^xi	2.0913	FE(3B)—FE(3B)^x	2.4432
FE(2)—FE(6)	2.4950	FE(3B)—FE(6B)^xii	2.3979
FE(2)—FE(6)^xx	2.4950	FE(3B)—FE(6B)^xiv	2.3979
FE(2)—FE(6)^xxi	2.4950	FE(5B)—FE(6B)^xxii	2.4653
FE(2)—FE(6)^xix	2.4950	FE(5B)—B(1)^xxiv	2.1093
FE(2)—FE(6B)	2.4950	FE(5B)—B(1)^xxii	2.1093
FE(2)—FE(6B)^xx	2.4950	FE(5B)—B(1)^xxiii	2.1093
FE(2)—FE(6B)^xxi	2.4950	FE(5B)—B(1)^xxv	2.1093

FE(4)^v—ND(2)—FE(4)^vi	157.6854	FE(5)^xii—FE(1B)—B(1)^x	53.8167
FE(4)^v—ND(2)—FE(4)^vii	157.6854	FE(5)^xii—FE(1B)—B(1)^xi	132.0495
FE(4)^v—ND(2)—FE(4B)^vi	157.6854	FE(5)^xiii—FE(1B)—FE(5)^xiv	117.0957
FE(4)^v—ND(2)—FE(4B)^vii	157.6854	FE(5)^xiii—FE(1B)—FE(5)^xv	62.4570
FE(4)^vi—ND(2)—FE(4)^viii	157.6854	FE(5)^xiii—FE(1B)—FE(3B)	62.2400
FE(4)^vi—ND(2)—FE(4B)^v	157.6854	FE(5)^xiii—FE(1B)—FE(3B)^ix	111.2731
FE(4)^vi—ND(2)—FE(4B)^viii	157.6854	FE(5)^xiii—FE(1B)—FE(3B)^x	111.2731
FE(4)^vii—ND(2)—FE(4)^viii	157.6854	FE(5)^xiii—FE(1B)—FE(3B)^xi	62.2400
FE(4)^vii—ND(2)—FE(4B)^v	157.6854	FE(5)^xiii—FE(1B)—FE(5B)^xii	173.2478
FE(4)^vii—ND(2)—FE(4B)^viii	157.6854	FE(5)^xiii—FE(1B)—FE(5B)^xiv	117.0957
FE(4)^viii—ND(2)—FE(4B)^vi	157.6854	FE(5)^xiii—FE(1B)—FE(5B)^xv	62.4570
FE(4)^viii—ND(2)—FE(4B)^vii	157.6854	FE(5)^xiii—FE(1B)—B(1)	53.8167
FE(4B)^v—ND(2)—FE(4B)^vi	157.6854	FE(5)^xiii—FE(1B)—B(1)^ix	132.0495
FE(4B)^v—ND(2)—FE(4B)^vii	157.6854	FE(5)^xiii—FE(1B)—B(1)^xvi	53.8167
FE(4B)^vi—ND(2)—FE(4B)^viii	157.6854	FE(5)^xiii—FE(1B)—B(1)^xvii	132.0495
FE(4B)^vii—ND(2)—FE(4B)^viii	157.6854	FE(5)^xiii—FE(1B)—B(1)^xviii	132.0495
FE(4)^v—ND(2B)—FE(4)^vi	157.6854	FE(5)^xiii—FE(1B)—B(1)^xix	53.8167
FE(4)^v—ND(2B)—FE(4)^vii	157.6854	FE(5)^xiii—FE(1B)—B(1)^x	132.0495
FE(4)^v—ND(2B)—FE(4B)^vi	157.6854	FE(5)^xiii—FE(1B)—B(1)^xi	53.8167
FE(4)^v—ND(2B)—FE(4B)^vii	157.6854	FE(5)^xiv—FE(1B)—FE(5)^xv	173.2478
FE(4)^vi—ND(2B)—FE(4)^viii	157.6854	FE(5)^xiv—FE(1B)—FE(3B)	111.2730
FE(4)^vi—ND(2B)—FE(4B)^v	157.6854	FE(5)^xiv—FE(1B)—FE(3B)^ix	62.2399
FE(4)^vi—ND(2B)—FE(4B)^viii	157.6854	FE(5)^xiv—FE(1B)—FE(3B)^x	62.2399
FE(4)^vii—ND(2B)—FE(4)^viii	157.6854	FE(5)^xiv—FE(1B)—FE(3B)^xi	111.2730
FE(4)^vii—ND(2B)—FE(4B)^v	157.6854	FE(5)^xiv—FE(1B)—FE(5B)^xii	62.4570
FE(4)^vii—ND(2B)—FE(4B)^viii	157.6854	FE(5)^xiv—FE(1B)—FE(5B)^xiii	117.0957
FE(4)^viii—ND(2B)—FE(4B)^vi	157.6854	FE(5)^xiv—FE(1B)—FE(5B)^xv	173.2478
FE(4)^viii—ND(2B)—FE(4B)^vii	157.6854	FE(5)^xiv—FE(1B)—B(1)	132.0495
FE(4B)^v—ND(2B)—FE(4B)^vi	157.6854	FE(5)^xiv—FE(1B)—B(1)^ix	53.8167
FE(4B)^v—ND(2B)—FE(4B)^vii	157.6854	FE(5)^xiv—FE(1B)—B(1)^xvi	132.0495
FE(4B)^vi—ND(2B)—FE(4B)^viii	157.6854	FE(5)^xiv—FE(1B)—B(1)^xvii	53.8167
FE(4B)^vii—ND(2B)—FE(4B)^viii	157.6854	FE(5)^xiv—FE(1B)—B(1)^xviii	53.8167
FE(3)—FE(1)—FE(3)^ix	58.1093	FE(5)^xiv—FE(1B)—B(1)^xix	132.0495
FE(3)—FE(1)—FE(3)^x	58.1093	FE(5)^xiv—FE(1B)—B(1)^x	53.8167
FE(3)—FE(1)—FE(5)^xii	111.2730	FE(5)^xiv—FE(1B)—B(1)^xi	132.0495
FE(3)—FE(1)—FE(5)^xiii	62.2400	FE(5)^xv—FE(1B)—FE(3B)	62.2400
FE(3)—FE(1)—FE(5)^xiv	111.2730	FE(5)^xv—FE(1B)—FE(3B)^ix	111.2731
FE(3)—FE(1)—FE(5)^xv	62.2400	FE(5)^xv—FE(1B)—FE(3B)^x	111.2731
FE(3)—FE(1)—FE(3B)^ix	58.1093	FE(5)^xv—FE(1B)—FE(3B)^xi	62.2400
FE(3)—FE(1)—FE(3B)^x	58.1093	FE(5)^xv—FE(1B)—FE(5B)^xii	117.0957
FE(3)—FE(1)—FE(5B)^xii	111.2730	FE(5)^xv—FE(1B)—FE(5B)^xiii	62.4570
FE(3)—FE(1)—FE(5B)^xiii	62.2400	FE(5)^xv—FE(1B)—FE(5B)^xiv	173.2478
FE(3)—FE(1)—FE(5B)^xiv	111.2730	FE(5)^xv—FE(1B)—B(1)	53.8167
FE(3)—FE(1)—FE(5B)^xv	62.2400	FE(5)^xv—FE(1B)—B(1)^ix	132.0495
FE(3)—FE(1)—B(1)	103.3341	FE(5)^xv—FE(1B)—B(1)^xvi	53.8167
FE(3)—FE(1)—B(1)^ix	161.4434	FE(5)^xv—FE(1B)—B(1)^xvii	132.0495
FE(3)—FE(1)—B(1)^xvi	103.3341	FE(5)^xv—FE(1B)—B(1)^xviii	132.0495
FE(3)—FE(1)—B(1)^xvii	161.4434	FE(5)^xv—FE(1B)—B(1)^xix	53.8167
FE(3)—FE(1)—B(1)^xviii	161.4434	FE(5)^xv—FE(1B)—B(1)^x	132.0495
FE(3)—FE(1)—B(1)^xix	103.3341	FE(5)^xv—FE(1B)—B(1)^xi	53.8167
FE(3)—FE(1)—B(1)^x	161.4434	FE(3B)—FE(1B)—FE(3B)^ix	58.1093
FE(3)—FE(1)—B(1)^xi	103.3341	FE(3B)—FE(1B)—FE(3B)^x	58.1093
FE(3)^ix—FE(1)—FE(3)^xi	58.1093	FE(3B)—FE(1B)—FE(5B)^xii	111.2730
FE(3)^ix—FE(1)—FE(5)^xii	62.2399	FE(3B)—FE(1B)—FE(5B)^xiii	62.2400
FE(3)^ix—FE(1)—FE(5)^xiii	111.2731	FE(3B)—FE(1B)—FE(5B)^xiv	111.2730
FE(3)^ix—FE(1)—FE(5)^xiv	62.2399	FE(3B)—FE(1B)—FE(5B)^xv	62.2400
FE(3)^ix—FE(1)—FE(5)^xv	111.2731	FE(3B)—FE(1B)—B(1)	103.3341
FE(3)^ix—FE(1)—FE(3B)	58.1093	FE(3B)—FE(1B)—B(1)^ix	161.4434
FE(3)^ix—FE(1)—FE(3B)^xi	58.1093	FE(3B)—FE(1B)—B(1)^xvi	103.3341
FE(3)^ix—FE(1)—FE(5B)^xii	62.2399	FE(3B)—FE(1B)—B(1)^xvii	161.4434
FE(3)^ix—FE(1)—FE(5B)^xiii	111.2731	FE(3B)—FE(1B)—B(1)^xviii	161.4434
FE(3)^ix—FE(1)—FE(5B)^xiv	62.2399	FE(3B)—FE(1B)—B(1)^xix	103.3341
FE(3)^ix—FE(1)—FE(5B)^xv	111.2731	FE(3B)—FE(1B)—B(1)^x	161.4434
FE(3)^ix—FE(1)—B(1)	161.4434	FE(3B)—FE(1B)—B(1)^xi	103.3341
FE(3)^ix—FE(1)—B(1)^ix	103.3341	FE(3B)^ix—FE(1B)—FE(3B)^xi	58.1093
FE(3)^ix—FE(1)—B(1)^xvi	161.4434	FE(3B)^ix—FE(1B)—FE(5B)^xii	62.2399
FE(3)^ix—FE(1)—B(1)^xvii	103.3341	FE(3B)^ix—FE(1B)—FE(5B)^xiii	111.2731
FE(3)^ix—FE(1)—B(1)^xviii	103.3341	FE(3B)^ix—FE(1B)—FE(5B)^xiv	62.2399
FE(3)^ix—FE(1)—B(1)^xix	161.4434	FE(3B)^ix—FE(1B)—FE(5B)^xv	111.2731
FE(3)^ix—FE(1)—B(1)^x	103.3341	FE(3B)^ix—FE(1B)—B(1)	161.4434
FE(3)^ix—FE(1)—B(1)^xi	161.4434	FE(3B)^ix—FE(1B)—B(1)^ix	103.3341
FE(3)^x—FE(1)—FE(3)^xi	58.1093	FE(3B)^ix—FE(1B)—B(1)^xvi	161.4434
FE(3)^x—FE(1)—FE(5)^xii	62.2399	FE(3B)^ix—FE(1B)—B(1)^xvii	103.3341
FE(3)^x—FE(1)—FE(5)^xiii	111.2731	FE(3B)^ix—FE(1B)—B(1)^xviii	103.3341
FE(3)^x—FE(1)—FE(5)^xiv	62.2399	FE(3B)^ix—FE(1B)—B(1)^xix	161.4434
FE(3)^x—FE(1)—FE(5)^xv	111.2731	FE(3B)^ix—FE(1B)—B(1)^x	103.3341
FE(3)^x—FE(1)—FE(3B)	58.1093	FE(3B)^ix—FE(1B)—B(1)^xi	161.4434
FE(3)^x—FE(1)—FE(3B)^xi	58.1093	FE(3B)^x—FE(1B)—FE(3B)^xi	58.1093
FE(3)^x—FE(1)—FE(5B)^xii	62.2399	FE(3B)^x—FE(1B)—FE(5B)^xii	62.2399
FE(3)^x—FE(1)—FE(5B)^xiii	111.2731	FE(3B)^x—FE(1B)—FE(5B)^xiii	111.2731
FE(3)^x—FE(1)—FE(5B)^xiv	62.2399	FE(3B)^x—FE(1B)—FE(5B)^xiv	62.2399
FE(3)^x—FE(1)—FE(5B)^xv	111.2731	FE(3B)^x—FE(1B)—FE(5B)^xv	111.2731
FE(3)^x—FE(1)—B(1)	161.4434	FE(3B)^x—FE(1B)—B(1)	161.4434
FE(3)^x—FE(1)—B(1)^ix	103.3341	FE(3B)^x—FE(1B)—B(1)^ix	103.3341
FE(3)^x—FE(1)—B(1)^xvi	161.4434	FE(3B)^x—FE(1B)—B(1)^xvi	161.4434
FE(3)^x—FE(1)—B(1)^xvii	103.3341	FE(3B)^x—FE(1B)—B(1)^xvii	103.3341
FE(3)^x—FE(1)—B(1)^xviii	103.3341	FE(3B)^x—FE(1B)—B(1)^xviii	103.3341
FE(3)^x—FE(1)—B(1)^xix	161.4434	FE(3B)^x—FE(1B)—B(1)^xix	161.4434
FE(3)^x—FE(1)—B(1)^x	103.3341	FE(3B)^x—FE(1B)—B(1)^x	103.3341
FE(3)^x—FE(1)—B(1)^xi	161.4434	FE(3B)^x—FE(1B)—B(1)^xi	161.4434
FE(3)^xi—FE(1)—FE(5)^xii	111.2730	FE(3B)^xi—FE(1B)—FE(5B)^xii	111.2730
FE(3)^xi—FE(1)—FE(5)^xiii	62.2400	FE(3B)^xi—FE(1B)—FE(5B)^xiii	62.2400
FE(3)^xi—FE(1)—FE(5)^xiv	111.2730	FE(3B)^xi—FE(1B)—FE(5B)^xiv	111.2730
FE(3)^xi—FE(1)—FE(5)^xv	62.2400	FE(3B)^xi—FE(1B)—FE(5B)^xv	62.2400
FE(3)^xi—FE(1)—FE(3B)^ix	58.1093	FE(3B)^xi—FE(1B)—B(1)	103.3341
FE(3)^xi—FE(1)—FE(3B)^x	58.1093	FE(3B)^xi—FE(1B)—B(1)^ix	161.4434
FE(3)^xi—FE(1)—FE(5B)^xii	111.2730	FE(3B)^xi—FE(1B)—B(1)^xvi	103.3341
FE(3)^xi—FE(1)—FE(5B)^xiii	62.2400	FE(3B)^xi—FE(1B)—B(1)^xvii	161.4434
FE(3)^xi—FE(1)—FE(5B)^xiv	111.2730	FE(3B)^xi—FE(1B)—B(1)^xviii	161.4434
FE(3)^xi—FE(1)—FE(5B)^xv	62.2400	FE(3B)^xi—FE(1B)—B(1)^xix	103.3341
FE(3)^xi—FE(1)—B(1)	103.3341	FE(3B)^xi—FE(1B)—B(1)^x	161.4434
FE(3)^xi—FE(1)—B(1)^ix	161.4434	FE(3B)^xi—FE(1B)—B(1)^xi	103.3341
FE(3)^xi—FE(1)—B(1)^xvi	103.3341	FE(5B)^xii—FE(1B)—FE(5B)^xiii	173.2478
FE(3)^xi—FE(1)—B(1)^xvii	161.4434	FE(5B)^xii—FE(1B)—FE(5B)^xiv	62.4570
FE(3)^xi—FE(1)—B(1)^xviii	161.4434	FE(5B)^xii—FE(1B)—FE(5B)^xv	117.0957
FE(3)^xi—FE(1)—B(1)^xix	103.3341	FE(5B)^xii—FE(1B)—B(1)	132.0495
FE(3)^xi—FE(1)—B(1)^x	161.4434	FE(5B)^xii—FE(1B)—B(1)^ix	53.8167
FE(3)^xi—FE(1)—B(1)^xi	103.3341	FE(5B)^xii—FE(1B)—B(1)^xvi	132.0495
FE(5)^xii—FE(1)—FE(5)^xiii	173.2478	FE(5B)^xii—FE(1B)—B(1)^xvii	53.8167
FE(5)^xii—FE(1)—FE(5)^xiv	62.4570	FE(5B)^xii—FE(1B)—B(1)^xviii	53.8167
FE(5)^xii—FE(1)—FE(5)^xv	117.0957	FE(5B)^xii—FE(1B)—B(1)^xix	132.0495
FE(5)^xii—FE(1)—FE(3B)	111.2730	FE(5B)^xii—FE(1B)—B(1)^x	53.8167
FE(5)^xii—FE(1)—FE(3B)^ix	62.2399	FE(5B)^xii—FE(1B)—B(1)^xi	132.0495
FE(5)^xii—FE(1)—FE(3B)^x	62.2399	FE(5B)^xiii—FE(1B)—FE(5B)^xiv	117.0957
FE(5)^xii—FE(1)—FE(3B)^xi	111.2730	FE(5B)^xiii—FE(1B)—FE(5B)^xv	62.4570
FE(5)^xii—FE(1)—FE(5B)^xiii	173.2478	FE(5B)^xiii—FE(1B)—B(1)	53.8167
FE(5)^xii—FE(1)—FE(5B)^xiv	62.4570	FE(5B)^xiii—FE(1B)—B(1)^ix	132.0495
FE(5)^xii—FE(1)—FE(5B)^xv	117.0957	FE(5B)^xiii—FE(1B)—B(1)^xvi	53.8167
FE(5)^xii—FE(1)—B(1)	132.0495	FE(5B)^xiii—FE(1B)—B(1)^xvii	132.0495
FE(5)^xii—FE(1)—B(1)^ix	53.8167	FE(5B)^xiii—FE(1B)—B(1)^xviii	132.0495
FE(5)^xii—FE(1)—B(1)^xvi	132.0495	FE(5B)^xiii—FE(1B)—B(1)^xix	53.8167
FE(5)^xii—FE(1)—B(1)^xvii	53.8167	FE(5B)^xiii—FE(1B)—B(1)^x	132.0495
FE(5)^xii—FE(1)—B(1)^xviii	53.8167	FE(5B)^xiii—FE(1B)—B(1)^xi	53.8167
FE(5)^xii—FE(1)—B(1)^xix	132.0495	FE(5B)^xiv—FE(1B)—FE(5B)^xv	173.2478
FE(5)^xii—FE(1)—B(1)^x	53.8167	FE(5B)^xiv—FE(1B)—B(1)	132.0495
FE(5)^xii—FE(1)—B(1)^xi	132.0495	FE(5B)^xiv—FE(1B)—B(1)^ix	53.8167
FE(5)^xiii—FE(1)—FE(5)^xiv	117.0957	FE(5B)^xiv—FE(1B)—B(1)^xvi	132.0495
FE(5)^xiii—FE(1)—FE(5)^xv	62.4570	FE(5B)^xiv—FE(1B)—B(1)^xvii	53.8167
FE(5)^xiii—FE(1)—FE(3B)	62.2400	FE(5B)^xiv—FE(1B)—B(1)^xviii	53.8167
FE(5)^xiii—FE(1)—FE(3B)^ix	111.2731	FE(5B)^xiv—FE(1B)—B(1)^xix	132.0495
FE(5)^xiii—FE(1)—FE(3B)^x	111.2731	FE(5B)^xiv—FE(1B)—B(1)^x	53.8167
FE(5)^xiii—FE(1)—FE(3B)^xi	62.2400	FE(5B)^xiv—FE(1B)—B(1)^xi	132.0495
FE(5)^xiii—FE(1)—FE(5B)^xii	173.2478	FE(5B)^xv—FE(1B)—B(1)	53.8167
FE(5)^xiii—FE(1)—FE(5B)^xiv	117.0957	FE(5B)^xv—FE(1B)—B(1)^ix	132.0495
FE(5)^xiii—FE(1)—FE(5B)^xv	62.4570	FE(5B)^xv—FE(1B)—B(1)^xvi	53.8167
FE(5)^xiii—FE(1)—B(1)	53.8167	FE(5B)^xv—FE(1B)—B(1)^xvii	132.0495
FE(5)^xiii—FE(1)—B(1)^ix	132.0495	FE(5B)^xv—FE(1B)—B(1)^xviii	132.0495
FE(5)^xiii—FE(1)—B(1)^xvi	53.8167	FE(5B)^xv—FE(1B)—B(1)^xix	53.8167
FE(5)^xiii—FE(1)—B(1)^xvii	132.0495	FE(5B)^xv—FE(1B)—B(1)^x	132.0495
FE(5)^xiii—FE(1)—B(1)^xviii	132.0495	FE(5B)^xv—FE(1B)—B(1)^xi	53.8167
FE(5)^xiii—FE(1)—B(1)^xix	53.8167	B(1)—FE(1B)—B(1)^ix	95.2225
FE(5)^xiii—FE(1)—B(1)^x	132.0495	B(1)—FE(1B)—B(1)^xvii	95.2225
FE(5)^xiii—FE(1)—B(1)^xi	53.8167	B(1)—FE(1B)—B(1)^xviii	95.2225
FE(5)^xiv—FE(1)—FE(5)^xv	173.2478	B(1)—FE(1B)—B(1)^x	95.2225
FE(5)^xiv—FE(1)—FE(3B)	111.2730	B(1)^ix—FE(1B)—B(1)^xvi	95.2225
FE(5)^xiv—FE(1)—FE(3B)^ix	62.2399	B(1)^ix—FE(1B)—B(1)^xix	95.2225
FE(5)^xiv—FE(1)—FE(3B)^x	62.2399	B(1)^ix—FE(1B)—B(1)^xi	95.2225
FE(5)^xiv—FE(1)—FE(3B)^xi	111.2730	B(1)^xvi—FE(1B)—B(1)^xvii	95.2225
FE(5)^xiv—FE(1)—FE(5B)^xii	62.4570	B(1)^xvi—FE(1B)—B(1)^xviii	95.2225
FE(5)^xiv—FE(1)—FE(5B)^xiii	117.0957	B(1)^xvi—FE(1B)—B(1)^x	95.2225
FE(5)^xiv—FE(1)—FE(5B)^xv	173.2478	B(1)^xvii—FE(1B)—B(1)^xix	95.2225
FE(5)^xiv—FE(1)—B(1)	132.0495	B(1)^xvii—FE(1B)—B(1)^xi	95.2225
FE(5)^xiv—FE(1)—B(1)^ix	53.8167	B(1)^xviii—FE(1B)—B(1)^xix	95.2225
FE(5)^xiv—FE(1)—B(1)^xvi	132.0495	B(1)^xviii—FE(1B)—B(1)^xi	95.2225
FE(5)^xiv—FE(1)—B(1)^xvii	53.8167	B(1)^xix—FE(1B)—B(1)^x	95.2225
FE(5)^xiv—FE(1)—B(1)^xviii	53.8167	B(1)^x—FE(1B)—B(1)^xi	95.2225
FE(5)^xiv—FE(1)—B(1)^xix	132.0495	FE(6)—FE(2B)—FE(6)^xx	61.3671
FE(5)^xiv—FE(1)—B(1)^x	53.8167	FE(6)—FE(2B)—FE(6)^xxi	180
FE(5)^xiv—FE(1)—B(1)^xi	132.0495	FE(6)—FE(2B)—FE(6)^xix	118.6329
FE(5)^xv—FE(1)—FE(3B)	62.2400	FE(6)—FE(2B)—FE(6B)^xx	61.3671
FE(5)^xv—FE(1)—FE(3B)^ix	111.2731	FE(6)—FE(2B)—FE(6B)^xxi	180
FE(5)^xv—FE(1)—FE(3B)^x	111.2731	FE(6)—FE(2B)—FE(6B)^xix	118.6329
FE(5)^xv—FE(1)—FE(3B)^xi	62.2400	FE(6)^xx—FE(2B)—FE(6)^xxi	118.6329
FE(5)^xv—FE(1)—FE(5B)^xii	117.0957	FE(6)^xx—FE(2B)—FE(6)^xix	180
FE(5)^xv—FE(1)—FE(5B)^xiii	62.4570	FE(6)^xx—FE(2B)—FE(6B)	61.3671
FE(5)^xv—FE(1)—FE(5B)^xiv	173.2478	FE(6)^xx—FE(2B)—FE(6B)^xxi	118.6329
FE(5)^xv—FE(1)—B(1)	53.8167	FE(6)^xx—FE(2B)—FE(6B)^xix	180
FE(5)^xv—FE(1)—B(1)^ix	132.0495	FE(6)^xxi—FE(2B)—FE(6)^xix	61.3671
FE(5)^xv—FE(1)—B(1)^xvi	53.8167	FE(6)^xxi—FE(2B)—FE(6B)	180
FE(5)^xv—FE(1)—B(1)^xvii	132.0495	FE(6)^xxi—FE(2B)—FE(6B)^xx	118.6329
FE(5)^xv—FE(1)—B(1)^xviii	132.0495	FE(6)^xxi—FE(2B)—FE(6B)^xix	61.3671
FE(5)^xv—FE(1)—B(1)^xix	53.8167	FE(6)^xix—FE(2B)—FE(6B)	118.6329
FE(5)^xv—FE(1)—B(1)^x	132.0495	FE(6)^xix—FE(2B)—FE(6B)^xx	180
FE(5)^xv—FE(1)—B(1)^xi	53.8167	FE(6)^xix—FE(2B)—FE(6B)^xxi	61.3671
FE(3B)—FE(1)—FE(3B)^ix	58.1093	FE(6B)—FE(2B)—FE(6B)^xx	61.3671
FE(3B)—FE(1)—FE(3B)^x	58.1093	FE(6B)—FE(2B)—FE(6B)^xxi	180
FE(3B)—FE(1)—FE(5B)^xii	111.2730	FE(6B)—FE(2B)—FE(6B)^xix	118.6329
FE(3B)—FE(1)—FE(5B)^xiii	62.2400	FE(6B)^xx—FE(2B)—FE(6B)^xxi	118.6329
FE(3B)—FE(1)—FE(5B)^xiv	111.2730	FE(6B)^xx—FE(2B)—FE(6B)^xix	180
FE(3B)—FE(1)—FE(5B)^xv	62.2400	FE(6B)^xxi—FE(2B)—FE(6B)^xix	61.3671
FE(3B)—FE(1)—B(1)	103.3341	FE(1)—FE(3B)—FE(3)^ix	60.9454
FE(3B)—FE(1)—B(1)^ix	161.4434	FE(1)—FE(3B)—FE(3)^x	60.9454
FE(3B)—FE(1)—B(1)^xvi	103.3341	FE(1)—FE(3B)—FE(6)^xii	112.2137
FE(3B)—FE(1)—B(1)^xvii	161.4434	FE(1)—FE(3B)—FE(6)^xiv	112.2137
FE(3B)—FE(1)—B(1)^xviii	161.4434	FE(1)—FE(3B)—FE(3B)^ix	60.9454
FE(3B)—FE(1)—B(1)^xix	103.3341	FE(1)—FE(3B)—FE(3B)^x	60.9454
FE(3B)—FE(1)—B(1)^x	161.4434	FE(1)—FE(3B)—FE(6B)^xii	112.2137
FE(3B)—FE(1)—B(1)^xi	103.3341	FE(1)—FE(3B)—FE(6B)^xiv	112.2137
FE(3B)^ix—FE(1)—FE(3B)^xi	58.1093	FE(1)^ix—FE(3B)—FE(3)^ix	60.9454
FE(3B)^ix—FE(1)—FE(5B)^xii	62.2399	FE(1)^ix—FE(3B)—FE(3)^x	60.9454
FE(3B)^ix—FE(1)—FE(5B)^xiii	111.2731	FE(1)^ix—FE(3B)—FE(6)^xii	112.2137
FE(3B)^ix—FE(1)—FE(5B)^xiv	62.2399	FE(1)^ix—FE(3B)—FE(6)^xiv	112.2137
FE(3B)^ix—FE(1)—FE(5B)^xv	111.2731	FE(1)^ix—FE(3B)—FE(3B)^ix	60.9454
FE(3B)^ix—FE(1)—B(1)	161.4434	FE(1)^ix—FE(3B)—FE(3B)^x	60.9454
FE(3B)^ix—FE(1)—B(1)^ix	103.3341	FE(1)^ix—FE(3B)—FE(6B)^xii	112.2137
FE(3B)^ix—FE(1)—B(1)^xvi	161.4434	FE(1)^ix—FE(3B)—FE(6B)^xiv	112.2137
FE(3B)^ix—FE(1)—B(1)^xvii	103.3341	FE(1)^x—FE(3B)—FE(3)^ix	60.9454
FE(3B)^ix—FE(1)—B(1)^xviii	103.3341	FE(1)^x—FE(3B)—FE(3)^x	60.9454
FE(3B)^ix—FE(1)—B(1)^xix	161.4434	FE(1)^x—FE(3B)—FE(6)^xii	112.2137
FE(3B)^ix—FE(1)—B(1)^x	103.3341	FE(1)^x—FE(3B)—FE(6)^xiv	112.2137
FE(3B)^ix—FE(1)—B(1)^xi	161.4434	FE(1)^x—FE(3B)—FE(3B)^ix	60.9454
FE(3B)^x—FE(1)—FE(3B)^xi	58.1093	FE(1)^x—FE(3B)—FE(3B)^x	60.9454
FE(3B)^x—FE(1)—FE(5B)^xii	62.2399	FE(1)^x—FE(3B)—FE(6B)^xii	112.2137
FE(3B)^x—FE(1)—FE(5B)^xiii	111.2731	FE(1)^x—FE(3B)—FE(6B)^xiv	112.2137
FE(3B)^x—FE(1)—FE(5B)^xiv	62.2399	FE(1)^xi—FE(3B)—FE(3)^ix	60.9454
FE(3B)^x—FE(1)—FE(5B)^xv	111.2731	FE(1)^xi—FE(3B)—FE(3)^x	60.9454
FE(3B)^x—FE(1)—B(1)	161.4434	FE(1)^xi—FE(3B)—FE(6)^xii	112.2137
FE(3B)^x—FE(1)—B(1)^ix	103.3341	FE(1)^xi—FE(3B)—FE(6)^xiv	112.2137
FE(3B)^x—FE(1)—B(1)^xvi	161.4434	FE(1)^xi—FE(3B)—FE(3B)^ix	60.9454
FE(3B)^x—FE(1)—B(1)^xvii	103.3341	FE(1)^xi—FE(3B)—FE(3B)^x	60.9454
FE(3B)^x—FE(1)—B(1)^xviii	103.3341	FE(1)^xi—FE(3B)—FE(6B)^xii	112.2137
FE(3B)^x—FE(1)—B(1)^xix	161.4434	FE(1)^xi—FE(3B)—FE(6B)^xiv	112.2137
FE(3B)^x—FE(1)—B(1)^x	103.3341	FE(3)^ix—FE(3B)—FE(6)^xii	121.5118
FE(3B)^x—FE(1)—B(1)^xi	161.4434	FE(3)^ix—FE(3B)—FE(6)^xiv	121.5118
FE(3B)^xi—FE(1)—FE(5B)^xii	111.2730	FE(3)^ix—FE(3B)—FE(1B)	60.9454
FE(3B)^xi—FE(1)—FE(5B)^xiii	62.2400	FE(3)^ix—FE(3B)—FE(1B)^ix	60.9454
FE(3B)^xi—FE(1)—FE(5B)^xiv	111.2730	FE(3)^ix—FE(3B)—FE(1B)^x	60.9454
FE(3B)^xi—FE(1)—FE(5B)^xv	62.2400	FE(3)^ix—FE(3B)—FE(1B)^xi	60.9454
FE(3B)^xi—FE(1)—B(1)	103.3341	FE(3)^ix—FE(3B)—FE(6B)^xii	121.5118
FE(3B)^xi—FE(1)—B(1)^ix	161.4434	FE(3)^ix—FE(3B)—FE(6B)^xiv	121.5118
FE(3B)^xi—FE(1)—B(1)^xvi	103.3341	FE(3)^x—FE(3B)—FE(6)^xii	121.5118
FE(3B)^xi—FE(1)—B(1)^xvii	161.4434	FE(3)^x—FE(3B)—FE(6)^xiv	121.5118
FE(3B)^xi—FE(1)—B(1)^xviii	161.4434	FE(3)^x—FE(3B)—FE(1B)	60.9454
FE(3B)^xi—FE(1)—B(1)^xix	103.3341	FE(3)^x—FE(3B)—FE(1B)^ix	60.9454
FE(3B)^xi—FE(1)—B(1)^x	161.4434	FE(3)^x—FE(3B)—FE(1B)^x	60.9454
FE(3B)^xi—FE(1)—B(1)^xi	103.3341	FE(3)^x—FE(3B)—FE(1B)^xi	60.9454
FE(5B)^xii—FE(1)—FE(5B)^xiii	173.2478	FE(3)^x—FE(3B)—FE(6B)^xii	121.5118
FE(5B)^xii—FE(1)—FE(5B)^xiv	62.4570	FE(3)^x—FE(3B)—FE(6B)^xiv	121.5118
FE(5B)^xii—FE(1)—FE(5B)^xv	117.0957	FE(6)^xii—FE(3B)—FE(6)^xiv	114.4081
FE(5B)^xii—FE(1)—B(1)	132.0495	FE(6)^xii—FE(3B)—FE(1B)	112.2137
FE(5B)^xii—FE(1)—B(1)^ix	53.8167	FE(6)^xii—FE(3B)—FE(1B)^ix	112.2137
FE(5B)^xii—FE(1)—B(1)^xvi	132.0495	FE(6)^xii—FE(3B)—FE(1B)^x	112.2137
FE(5B)^xii—FE(1)—B(1)^xvii	53.8167	FE(6)^xii—FE(3B)—FE(1B)^xi	112.2137
FE(5B)^xii—FE(1)—B(1)^xviii	53.8167	FE(6)^xii—FE(3B)—FE(3B)^ix	121.5118
FE(5B)^xii—FE(1)—B(1)^xix	132.0495	FE(6)^xii—FE(3B)—FE(3B)^x	121.5118
FE(5B)^xii—FE(1)—B(1)^x	53.8167	FE(6)^xii—FE(3B)—FE(6B)^xiv	114.4081
FE(5B)^xii—FE(1)—B(1)^xi	132.0495	FE(6)^xiv—FE(3B)—FE(1B)	112.2137
FE(5B)^xiii—FE(1)—FE(5B)^xiv	117.0957	FE(6)^xiv—FE(3B)—FE(1B)^ix	112.2137
FE(5B)^xiii—FE(1)—FE(5B)^xv	62.4570	FE(6)^xiv—FE(3B)—FE(1B)^x	112.2137
FE(5B)^xiii—FE(1)—B(1)	53.8167	FE(6)^xiv—FE(3B)—FE(1B)^xi	112.2137
FE(5B)^xiii—FE(1)—B(1)^ix	132.0495	FE(6)^xiv—FE(3B)—FE(3B)^ix	121.5118
FE(5B)^xiii—FE(1)—B(1)^xvi	53.8167	FE(6)^xiv—FE(3B)—FE(3B)^x	121.5118
FE(5B)^xiii—FE(1)—B(1)^xvii	132.0495	FE(6)^xiv—FE(3B)—FE(6B)^xii	114.4081
FE(5B)^xiii—FE(1)—B(1)^xviii	132.0495	FE(1B)—FE(3B)—FE(3B)^ix	60.9454
FE(5B)^xiii—FE(1)—B(1)^xix	53.8167	FE(1B)—FE(3B)—FE(3B)^x	60.9454
FE(5B)^xiii—FE(1)—B(1)^x	132.0495	FE(1B)—FE(3B)—FE(6B)^xii	112.2137
FE(5B)^xiii—FE(1)—B(1)^xi	53.8167	FE(1B)—FE(3B)—FE(6B)^xiv	112.2137
FE(5B)^xiv—FE(1)—FE(5B)^xv	173.2478	FE(1B)^ix—FE(3B)—FE(3B)^ix	60.9454
FE(5B)^xiv—FE(1)—B(1)	132.0495	FE(1B)^ix—FE(3B)—FE(3B)^x	60.9454
FE(5B)^xiv—FE(1)—B(1)^ix	53.8167	FE(1B)^ix—FE(3B)—FE(6B)^xii	112.2137
FE(5B)^xiv—FE(1)—B(1)^xvi	132.0495	FE(1B)^ix—FE(3B)—FE(6B)^xiv	112.2137
FE(5B)^xiv—FE(1)—B(1)^xvii	53.8167	FE(1B)^x—FE(3B)—FE(3B)^ix	60.9454
FE(5B)^xiv—FE(1)—B(1)^xviii	53.8167	FE(1B)^x—FE(3B)—FE(3B)^x	60.9454
FE(5B)^xiv—FE(1)—B(1)^xix	132.0495	FE(1B)^x—FE(3B)—FE(6B)^xii	112.2137
FE(5B)^xiv—FE(1)—B(1)^x	53.8167	FE(1B)^x—FE(3B)—FE(6B)^xiv	112.2137
FE(5B)^xiv—FE(1)—B(1)^xi	132.0495	FE(1B)^xi—FE(3B)—FE(3B)^ix	60.9454
FE(5B)^xv—FE(1)—B(1)	53.8167	FE(1B)^xi—FE(3B)—FE(3B)^x	60.9454
FE(5B)^xv—FE(1)—B(1)^ix	132.0495	FE(1B)^xi—FE(3B)—FE(6B)^xii	112.2137
FE(5B)^xv—FE(1)—B(1)^xvi	53.8167	FE(1B)^xi—FE(3B)—FE(6B)^xiv	112.2137
FE(5B)^xv—FE(1)—B(1)^xvii	132.0495	FE(3B)^ix—FE(3B)—FE(6B)^xii	121.5118
FE(5B)^xv—FE(1)—B(1)^xviii	132.0495	FE(3B)^ix—FE(3B)—FE(6B)^xiv	121.5118
FE(5B)^xv—FE(1)—B(1)^xix	53.8167	FE(3B)^x—FE(3B)—FE(6B)^xii	121.5118
FE(5B)^xv—FE(1)—B(1)^x	132.0495	FE(3B)^x—FE(3B)—FE(6B)^xiv	121.5118
FE(5B)^xv—FE(1)—B(1)^xi	53.8167	FE(6B)^xii—FE(3B)—FE(6B)^xiv	114.4081
B(1)—FE(1)—B(1)^ix	95.2225	FE(1)^vi—FE(5B)—FE(6)^xxii	169.4146
B(1)—FE(1)—B(1)^xvii	95.2225	FE(1)^vi—FE(5B)—FE(6B)^xxii	169.4146
B(1)—FE(1)—B(1)^xviii	95.2225	FE(1)^vi—FE(5B)—B(1)^xxiv	53.1523
B(1)—FE(1)—B(1)^x	95.2225	FE(1)^vi—FE(5B)—B(1)^xxii	53.1523
B(1)^ix—FE(1)—B(1)^xvi	95.2225	FE(1)^vi—FE(5B)—B(1)^xxiii	53.1523
B(1)^ix—FE(1)—B(1)^xix	95.2225	FE(1)^vi—FE(5B)—B(1)^xxv	53.1523
B(1)^ix—FE(1)—B(1)^xi	95.2225	FE(1)^xxii—FE(5B)—FE(6)^xxii	169.4146
B(1)^xvi—FE(1)—B(1)^xvii	95.2225	FE(1)^xxii—FE(5B)—FE(6B)^xxii	169.4146
B(1)^xvi—FE(1)—B(1)^xviii	95.2225	FE(1)^xxii—FE(5B)—B(1)^xxiv	53.1523
B(1)^xvi—FE(1)—B(1)^x	95.2225	FE(1)^xxii—FE(5B)—B(1)^xxii	53.1523
B(1)^xvii—FE(1)—B(1)^xix	95.2225	FE(1)^xxii—FE(5B)—B(1)^xxiii	53.1523
B(1)^xvii—FE(1)—B(1)^xi	95.2225	FE(1)^xxii—FE(5B)—B(1)^xxv	53.1523
B(1)^xviii—FE(1)—B(1)^xix	95.2225	FE(1)^xxiii—FE(5B)—FE(6)^xxii	169.4146
B(1)^xviii—FE(1)—B(1)^xi	95.2225	FE(1)^xxiii—FE(5B)—FE(6B)^xxii	169.4146
B(1)^xix—FE(1)—B(1)^x	95.2225	FE(1)^xxiii—FE(5B)—B(1)^xxiv	53.1523
B(1)^x—FE(1)—B(1)^xi	95.2225	FE(1)^xxiii—FE(5B)—B(1)^xxii	53.1523
FE(6)—FE(2)—FE(6)^xx	61.3671	FE(1)^xxiii—FE(5B)—B(1)^xxiii	53.1523
FE(6)—FE(2)—FE(6)^xxi	180	FE(1)^xxiii—FE(5B)—B(1)^xxv	53.1523
FE(6)—FE(2)—FE(6)^xix	118.6329	FE(1)^vii—FE(5B)—FE(6)^xxii	169.4146
FE(6)—FE(2)—FE(6B)^xx	61.3671	FE(1)^vii—FE(5B)—FE(6B)^xxii	169.4146
FE(6)—FE(2)—FE(6B)^xxi	180	FE(1)^vii—FE(5B)—B(1)^xxiv	53.1523
FE(6)—FE(2)—FE(6B)^xix	118.6329	FE(1)^vii—FE(5B)—B(1)^xxii	53.1523
FE(6)^xx—FE(2)—FE(6)^xxi	118.6329	FE(1)^vii—FE(5B)—B(1)^xxiii	53.1523
FE(6)^xx—FE(2)—FE(6)^xix	180	FE(1)^vii—FE(5B)—B(1)^xxv	53.1523
FE(6)^xx—FE(2)—FE(6B)	61.3671	FE(6)^xxii—FE(5B)—FE(1B)^vi	169.4146
FE(6)^xx—FE(2)—FE(6B)^xxi	118.6329	FE(6)^xxii—FE(5B)—FE(1B)^xxii	169.4146
FE(6)^xx—FE(2)—FE(6B)^xix	180	FE(6)^xxii—FE(5B)—FE(1B)^xxiii	169.4146
FE(6)^xxi—FE(2)—FE(6)^xix	61.3671	FE(6)^xxii—FE(5B)—FE(1B)^vii	169.4146
FE(6)^xxi—FE(2)—FE(6B)	180	FE(6)^xxii—FE(5B)—B(1)^xxiv	134.8742
FE(6)^xxi—FE(2)—FE(6B)^xx	118.6329	FE(6)^xxii—FE(5B)—B(1)^xxii	134.8742
FE(6)^xxi—FE(2)—FE(6B)^xix	61.3671	FE(6)^xxii—FE(5B)—B(1)^xxiii	134.8742
FE(6)^xix—FE(2)—FE(6B)	118.6329	FE(6)^xxii—FE(5B)—B(1)^xxv	134.8742
FE(6)^xix—FE(2)—FE(6B)^xx	180	FE(1B)^vi—FE(5B)—FE(6B)^xxii	169.4146
FE(6)^xix—FE(2)—FE(6B)^xxi	61.3671	FE(1B)^vi—FE(5B)—B(1)^xxiv	53.1523
FE(6B)—FE(2)—FE(6B)^xx	61.3671	FE(1B)^vi—FE(5B)—B(1)^xxii	53.1523
FE(6B)—FE(2)—FE(6B)^xxi	180	FE(1B)^vi—FE(5B)—B(1)^xxiii	53.1523
FE(6B)—FE(2)—FE(6B)^xix	118.6329	FE(1B)^vi—FE(5B)—B(1)^xxv	53.1523
FE(6B)^xx—FE(2)—FE(6B)^xxi	118.6329	FE(1B)^xxii—FE(5B)—FE(6B)^xxii	169.4146
FE(6B)^xx—FE(2)—FE(6B)^xix	180	FE(1B)^xxii—FE(5B)—B(1)^xxiv	53.1523
FE(6B)^xxi—FE(2)—FE(6B)^xix	61.3671	FE(1B)^xxii—FE(5B)—B(1)^xxii	53.1523
FE(1)—FE(3)—FE(3)^ix	60.9454	FE(1B)^xxii—FE(5B)—B(1)^xxiii	53.1523
FE(1)—FE(3)—FE(3)^x	60.9454	FE(1B)^xxii—FE(5B)—B(1)^xxv	53.1523
FE(1)—FE(3)—FE(6)^xii	112.2137	FE(1B)^xxiii—FE(5B)—FE(6B)^xxii	169.4146
FE(1)—FE(3)—FE(6)^xiv	112.2137	FE(1B)^xxiii—FE(5B)—B(1)^xxiv	53.1523
FE(1)—FE(3)—FE(3B)^ix	60.9454	FE(1B)^xxiii—FE(5B)—B(1)^xxii	53.1523
FE(1)—FE(3)—FE(3B)^x	60.9454	FE(1B)^xxiii—FE(5B)—B(1)^xxiii	53.1523
FE(1)—FE(3)—FE(6B)^xii	112.2137	FE(1B)^xxiii—FE(5B)—B(1)^xxv	53.1523
FE(1)—FE(3)—FE(6B)^xiv	112.2137	FE(1B)^vii—FE(5B)—FE(6B)^xxii	169.4146
FE(1)^ix—FE(3)—FE(3)^ix	60.9454	FE(1B)^vii—FE(5B)—B(1)^xxiv	53.1523
FE(1)^ix—FE(3)—FE(3)^x	60.9454	FE(1B)^vii—FE(5B)—B(1)^xxii	53.1523
FE(1)^ix—FE(3)—FE(6)^xii	112.2137	FE(1B)^vii—FE(5B)—B(1)^xxiii	53.1523
FE(1)^ix—FE(3)—FE(6)^xiv	112.2137	FE(1B)^vii—FE(5B)—B(1)^xxv	53.1523
FE(1)^ix—FE(3)—FE(3B)^ix	60.9454	FE(6B)^xxii—FE(5B)—B(1)^xxiv	134.8742
FE(1)^ix—FE(3)—FE(3B)^x	60.9454	FE(6B)^xxii—FE(5B)—B(1)^xxii	134.8742
FE(1)^ix—FE(3)—FE(6B)^xii	112.2137	FE(6B)^xxii—FE(5B)—B(1)^xxiii	134.8742
FE(1)^ix—FE(3)—FE(6B)^xiv	112.2137	FE(6B)^xxii—FE(5B)—B(1)^xxv	134.8742
FE(1)^x—FE(3)—FE(3)^ix	60.9454	FE(2)—FE(6B)—FE(3)^vi	128.8383
FE(1)^x—FE(3)—FE(3)^x	60.9454	FE(2)—FE(6B)—FE(3)^vii	128.8383
FE(1)^x—FE(3)—FE(6)^xii	112.2137	FE(2)—FE(6B)—FE(5)^xiii	62.9253
FE(1)^x—FE(3)—FE(6)^xiv	112.2137	FE(2)—FE(6B)—FE(3B)^vi	128.8383
FE(1)^x—FE(3)—FE(3B)^ix	60.9454	FE(2)—FE(6B)—FE(3B)^vii	128.8383
FE(1)^x—FE(3)—FE(3B)^x	60.9454	FE(2)—FE(6B)—FE(5B)^xiii	62.9253
FE(1)^x—FE(3)—FE(6B)^xii	112.2137	FE(2)^xx—FE(6B)—FE(3)^vi	128.8383
FE(1)^x—FE(3)—FE(6B)^xiv	112.2137	FE(2)^xx—FE(6B)—FE(3)^vii	128.8383
FE(1)^xi—FE(3)—FE(3)^ix	60.9454	FE(2)^xx—FE(6B)—FE(5)^xiii	62.9253
FE(1)^xi—FE(3)—FE(3)^x	60.9454	FE(2)^xx—FE(6B)—FE(3B)^vi	128.8383
FE(1)^xi—FE(3)—FE(6)^xii	112.2137	FE(2)^xx—FE(6B)—FE(3B)^vii	128.8383
FE(1)^xi—FE(3)—FE(6)^xiv	112.2137	FE(2)^xx—FE(6B)—FE(5B)^xiii	62.9253
FE(1)^xi—FE(3)—FE(3B)^ix	60.9454	FE(2)^xxi—FE(6B)—FE(3)^vi	128.8383
FE(1)^xi—FE(3)—FE(3B)^x	60.9454	FE(2)^xxi—FE(6B)—FE(3)^vii	128.8383
FE(1)^xi—FE(3)—FE(6B)^xii	112.2137	FE(2)^xxi—FE(6B)—FE(5)^xiii	62.9253
FE(1)^xi—FE(3)—FE(6B)^xiv	112.2137	FE(2)^xxi—FE(6B)—FE(3B)^vi	128.8383
FE(3)^ix—FE(3)—FE(6)^xii	121.5118	FE(2)^xxi—FE(6B)—FE(3B)^vii	128.8383
FE(3)^ix—FE(3)—FE(6)^xiv	121.5118	FE(2)^xxi—FE(6B)—FE(5B)^xiii	62.9253
FE(3)^ix—FE(3)—FE(1B)	60.9454	FE(2)^xix—FE(6B)—FE(3)^vi	128.8383
FE(3)^ix—FE(3)—FE(1B)^ix	60.9454	FE(2)^xix—FE(6B)—FE(3)^vii	128.8383
FE(3)^ix—FE(3)—FE(1B)^x	60.9454	FE(2)^xix—FE(6B)—FE(5)^xiii	62.9253
FE(3)^ix—FE(3)—FE(1B)^xi	60.9454	FE(2)^xix—FE(6B)—FE(3B)^vi	128.8383
FE(3)^ix—FE(3)—FE(6B)^xii	121.5118	FE(2)^xix—FE(6B)—FE(3B)^vii	128.8383
FE(3)^ix—FE(3)—FE(6B)^xiv	121.5118	FE(2)^xix—FE(6B)—FE(5B)^xiii	62.9253
FE(3)^x—FE(3)—FE(6)^xii	121.5118	FE(3)^vi—FE(6B)—FE(5)^xiii	119.6310
FE(3)^x—FE(3)—FE(6)^xiv	121.5118	FE(3)^vi—FE(6B)—FE(2B)	128.8383
FE(3)^x—FE(3)—FE(1B)	60.9454	FE(3)^vi—FE(6B)—FE(2B)^xx	128.8383
FE(3)^x—FE(3)—FE(1B)^ix	60.9454	FE(3)^vi—FE(6B)—FE(2B)^xxi	128.8383
FE(3)^x—FE(3)—FE(1B)^x	60.9454	FE(3)^vi—FE(6B)—FE(2B)^xix	128.8383
FE(3)^x—FE(3)—FE(1B)^xi	60.9454	FE(3)^vi—FE(6B)—FE(5B)^xiii	119.6310
FE(3)^x—FE(3)—FE(6B)^xii	121.5118	FE(3)^vii—FE(6B)—FE(5)^xiii	119.6310
FE(3)^x—FE(3)—FE(6B)^xiv	121.5118	FE(3)^vii—FE(6B)—FE(2B)	128.8383
FE(6)^xii—FE(3)—FE(6)^xiv	114.4081	FE(3)^vii—FE(6B)—FE(2B)^xx	128.8383
FE(6)^xii—FE(3)—FE(1B)	112.2137	FE(3)^vii—FE(6B)—FE(2B)^xxi	128.8383
FE(6)^xii—FE(3)—FE(1B)^ix	112.2137	FE(3)^vii—FE(6B)—FE(2B)^xix	128.8383
FE(6)^xii—FE(3)—FE(1B)^x	112.2137	FE(3)^vii—FE(6B)—FE(5B)^xiii	119.6310
FE(6)^xii—FE(3)—FE(1B)^xi	112.2137	FE(5)^xiii—FE(6B)—FE(2B)	62.9253
FE(6)^xii—FE(3)—FE(3B)^ix	121.5118	FE(5)^xiii—FE(6B)—FE(2B)^xx	62.9253
FE(6)^xii—FE(3)—FE(3B)^x	121.5118	FE(5)^xiii—FE(6B)—FE(2B)^xxi	62.9253
FE(6)^xii—FE(3)—FE(6B)^xiv	114.4081	FE(5)^xiii—FE(6B)—FE(2B)^xix	62.9253
FE(6)^xiv—FE(3)—FE(1B)	112.2137	FE(5)^xiii—FE(6B)—FE(3B)^vi	119.6310
FE(6)^xiv—FE(3)—FE(1B)^ix	112.2137	FE(5)^xiii—FE(6B)—FE(3B)^vii	119.6310
FE(6)^xiv—FE(3)—FE(1B)^x	112.2137	FE(2B)—FE(6B)—FE(3B)^vi	128.8383
FE(6)^xiv—FE(3)—FE(1B)^xi	112.2137	FE(2B)—FE(6B)—FE(3B)^vii	128.8383
FE(6)^xiv—FE(3)—FE(3B)^ix	121.5118	FE(2B)—FE(6B)—FE(5B)^xiii	62.9253
FE(6)^xiv—FE(3)—FE(3B)^x	121.5118	FE(2B)^xx—FE(6B)—FE(3B)^vi	128.8383
FE(6)^xiv—FE(3)—FE(6B)^xii	114.4081	FE(2B)^xx—FE(6B)—FE(3B)^vii	128.8383
FE(1B)—FE(3)—FE(3B)^ix	60.9454	FE(2B)^xx—FE(6B)—FE(5B)^xiii	62.9253
FE(1B)—FE(3)—FE(3B)^x	60.9454	FE(2B)^xxi—FE(6B)—FE(3B)^vi	128.8383
FE(1B)—FE(3)—FE(6B)^xii	112.2137	FE(2B)^xxi—FE(6B)—FE(3B)^vii	128.8383
FE(1B)—FE(3)—FE(6B)^xiv	112.2137	FE(2B)^xxi—FE(6B)—FE(5B)^xiii	62.9253
FE(1B)^ix—FE(3)—FE(3B)^ix	60.9454	FE(2B)^xix—FE(6B)—FE(3B)^vi	128.8383
FE(1B)^ix—FE(3)—FE(3B)^x	60.9454	FE(2B)^xix—FE(6B)—FE(3B)^vii	128.8383
FE(1B)^ix—FE(3)—FE(6B)^xii	112.2137	FE(2B)^xix—FE(6B)—FE(5B)^xiii	62.9253
FE(1B)^ix—FE(3)—FE(6B)^xiv	112.2137	FE(3B)^vi—FE(6B)—FE(5B)^xiii	119.6310
FE(1B)^x—FE(3)—FE(3B)^ix	60.9454	FE(3B)^vii—FE(6B)—FE(5B)^xiii	119.6310
FE(1B)^x—FE(3)—FE(3B)^x	60.9454	FE(1)—B(1)—FE(1)^xvi	84.7775
FE(1B)^x—FE(3)—FE(6B)^xii	112.2137	FE(1)—B(1)—FE(1)^xvii	84.7775
FE(1B)^x—FE(3)—FE(6B)^xiv	112.2137	FE(1)—B(1)—FE(1)^xviii	84.7775
FE(1B)^xi—FE(3)—FE(3B)^ix	60.9454	FE(1)—B(1)—FE(1)^xix	84.7775
FE(1B)^xi—FE(3)—FE(3B)^x	60.9454	FE(1)—B(1)—FE(5)^xxvi	134.7040
FE(1B)^xi—FE(3)—FE(6B)^xii	112.2137	FE(1)—B(1)—FE(5)^xiii	73.0310
FE(1B)^xi—FE(3)—FE(6B)^xiv	112.2137	FE(1)—B(1)—FE(5)^xv	73.0310
FE(3B)^ix—FE(3)—FE(6B)^xii	121.5118	FE(1)—B(1)—FE(5)^xxvii	134.7040
FE(3B)^ix—FE(3)—FE(6B)^xiv	121.5118	FE(1)—B(1)—FE(1B)^xvi	84.7775
FE(3B)^x—FE(3)—FE(6B)^xii	121.5118	FE(1)—B(1)—FE(1B)^xvii	84.7775
FE(3B)^x—FE(3)—FE(6B)^xiv	121.5118	FE(1)—B(1)—FE(1B)^xviii	84.7775
FE(6B)^xii—FE(3)—FE(6B)^xiv	114.4081	FE(1)—B(1)—FE(1B)^xix	84.7775
FE(1)^vi—FE(5)—FE(6)^xxii	169.4146	FE(1)—B(1)—FE(5B)^xxvi	134.7040
FE(1)^vi—FE(5)—FE(6B)^xxii	169.4146	FE(1)—B(1)—FE(5B)^xiii	73.0310
FE(1)^vi—FE(5)—B(1)^xxiv	53.1523	FE(1)—B(1)—FE(5B)^xv	73.0310
FE(1)^vi—FE(5)—B(1)^xxii	53.1523	FE(1)—B(1)—FE(5B)^xxvii	134.7040
FE(1)^vi—FE(5)—B(1)^xxiii	53.1523	FE(1)^ix—B(1)—FE(1)^xvi	84.7775
FE(1)^vi—FE(5)—B(1)^xxv	53.1523	FE(1)^ix—B(1)—FE(1)^xvii	84.7775
FE(1)^xxii—FE(5)—FE(6)^xxii	169.4146	FE(1)^ix—B(1)—FE(1)^xviii	84.7775
FE(1)^xxii—FE(5)—FE(6B)^xxii	169.4146	FE(1)^ix—B(1)—FE(1)^xix	84.7775
FE(1)^xxii—FE(5)—B(1)^xxiv	53.1523	FE(1)^ix—B(1)—FE(5)^xxvi	134.7040
FE(1)^xxii—FE(5)—B(1)^xxii	53.1523	FE(1)^ix—B(1)—FE(5)^xiii	73.0310
FE(1)^xxii—FE(5)—B(1)^xxiii	53.1523	FE(1)^ix—B(1)—FE(5)^xv	73.0310
FE(1)^xxii—FE(5)—B(1)^xxv	53.1523	FE(1)^ix—B(1)—FE(5)^xxvii	134.7040
FE(1)^xxiii—FE(5)—FE(6)^xxii	169.4146	FE(1)^ix—B(1)—FE(1B)^xvi	84.7775
FE(1)^xxiii—FE(5)—FE(6B)^xxii	169.4146	FE(1)^ix—B(1)—FE(1B)^xvii	84.7775
FE(1)^xxiii—FE(5)—B(1)^xxiv	53.1523	FE(1)^ix—B(1)—FE(1B)^xviii	84.7775
FE(1)^xxiii—FE(5)—B(1)^xxii	53.1523	FE(1)^ix—B(1)—FE(1B)^xix	84.7775
FE(1)^xxiii—FE(5)—B(1)^xxiii	53.1523	FE(1)^ix—B(1)—FE(5B)^xxvi	134.7040
FE(1)^xxiii—FE(5)—B(1)^xxv	53.1523	FE(1)^ix—B(1)—FE(5B)^xiii	73.0310
FE(1)^vii—FE(5)—FE(6)^xxii	169.4146	FE(1)^ix—B(1)—FE(5B)^xv	73.0310
FE(1)^vii—FE(5)—FE(6B)^xxii	169.4146	FE(1)^ix—B(1)—FE(5B)^xxvii	134.7040
FE(1)^vii—FE(5)—B(1)^xxiv	53.1523	FE(1)^xvi—B(1)—FE(1)^x	84.7775
FE(1)^vii—FE(5)—B(1)^xxii	53.1523	FE(1)^xvi—B(1)—FE(1)^xi	84.7775
FE(1)^vii—FE(5)—B(1)^xxiii	53.1523	FE(1)^xvi—B(1)—FE(5)^xxvi	73.0310
FE(1)^vii—FE(5)—B(1)^xxv	53.1523	FE(1)^xvi—B(1)—FE(5)^xiii	134.7040
FE(6)^xxii—FE(5)—FE(1B)^vi	169.4146	FE(1)^xvi—B(1)—FE(5)^xv	134.7040
FE(6)^xxii—FE(5)—FE(1B)^xxii	169.4146	FE(1)^xvi—B(1)—FE(5)^xxvii	73.0310
FE(6)^xxii—FE(5)—FE(1B)^xxiii	169.4146	FE(1)^xvi—B(1)—FE(1B)	84.7775
FE(6)^xxii—FE(5)—FE(1B)^vii	169.4146	FE(1)^xvi—B(1)—FE(1B)^ix	84.7775
FE(6)^xxii—FE(5)—B(1)^xxiv	134.8742	FE(1)^xvi—B(1)—FE(1B)^x	84.7775
FE(6)^xxii—FE(5)—B(1)^xxii	134.8742	FE(1)^xvi—B(1)—FE(1B)^xi	84.7775
FE(6)^xxii—FE(5)—B(1)^xxiii	134.8742	FE(1)^xvi—B(1)—FE(5B)^xxvi	73.0310
FE(6)^xxii—FE(5)—B(1)^xxv	134.8742	FE(1)^xvi—B(1)—FE(5B)^xiii	134.7040
FE(1B)^vi—FE(5)—FE(6B)^xxii	169.4146	FE(1)^xvi—B(1)—FE(5B)^xv	134.7040
FE(1B)^vi—FE(5)—B(1)^xxiv	53.1523	FE(1)^xvi—B(1)—FE(5B)^xxvii	73.0310
FE(1B)^vi—FE(5)—B(1)^xxii	53.1523	FE(1)^xvii—B(1)—FE(1)^x	84.7775
FE(1B)^vi—FE(5)—B(1)^xxiii	53.1523	FE(1)^xvii—B(1)—FE(1)^xi	84.7775
FE(1B)^vi—FE(5)—B(1)^xxv	53.1523	FE(1)^xvii—B(1)—FE(5)^xxvi	73.0310
FE(1B)^xxii—FE(5)—FE(6B)^xxii	169.4146	FE(1)^xvii—B(1)—FE(5)^xiii	134.7040
FE(1B)^xxii—FE(5)—B(1)^xxiv	53.1523	FE(1)^xvii—B(1)—FE(5)^xv	134.7040
FE(1B)^xxii—FE(5)—B(1)^xxii	53.1523	FE(1)^xvii—B(1)—FE(5)^xxvii	73.0310
FE(1B)^xxii—FE(5)—B(1)^xxiii	53.1523	FE(1)^xvii—B(1)—FE(1B)	84.7775
FE(1B)^xxii—FE(5)—B(1)^xxv	53.1523	FE(1)^xvii—B(1)—FE(1B)^ix	84.7775
FE(1B)^xxiii—FE(5)—FE(6B)^xxii	169.4146	FE(1)^xvii—B(1)—FE(1B)^x	84.7775
FE(1B)^xxiii—FE(5)—B(1)^xxiv	53.1523	FE(1)^xvii—B(1)—FE(1B)^xi	84.7775
FE(1B)^xxiii—FE(5)—B(1)^xxii	53.1523	FE(1)^xvii—B(1)—FE(5B)^xxvi	73.0310
FE(1B)^xxiii—FE(5)—B(1)^xxiii	53.1523	FE(1)^xvii—B(1)—FE(5B)^xiii	134.7040
FE(1B)^xxiii—FE(5)—B(1)^xxv	53.1523	FE(1)^xvii—B(1)—FE(5B)^xv	134.7040
FE(1B)^vii—FE(5)—FE(6B)^xxii	169.4146	FE(1)^xvii—B(1)—FE(5B)^xxvii	73.0310
FE(1B)^vii—FE(5)—B(1)^xxiv	53.1523	FE(1)^xviii—B(1)—FE(1)^x	84.7775
FE(1B)^vii—FE(5)—B(1)^xxii	53.1523	FE(1)^xviii—B(1)—FE(1)^xi	84.7775
FE(1B)^vii—FE(5)—B(1)^xxiii	53.1523	FE(1)^xviii—B(1)—FE(5)^xxvi	73.0310
FE(1B)^vii—FE(5)—B(1)^xxv	53.1523	FE(1)^xviii—B(1)—FE(5)^xiii	134.7040
FE(6B)^xxii—FE(5)—B(1)^xxiv	134.8742	FE(1)^xviii—B(1)—FE(5)^xv	134.7040
FE(6B)^xxii—FE(5)—B(1)^xxii	134.8742	FE(1)^xviii—B(1)—FE(5)^xxvii	73.0310
FE(6B)^xxii—FE(5)—B(1)^xxiii	134.8742	FE(1)^xviii—B(1)—FE(1B)	84.7775
FE(6B)^xxii—FE(5)—B(1)^xxv	134.8742	FE(1)^xviii—B(1)—FE(1B)^ix	84.7775
FE(2)—FE(6)—FE(3)^vi	128.8383	FE(1)^xviii—B(1)—FE(1B)^x	84.7775
FE(2)—FE(6)—FE(3)^vii	128.8383	FE(1)^xviii—B(1)—FE(1B)^xi	84.7775
FE(2)—FE(6)—FE(5)^xiii	62.9253	FE(1)^xviii—B(1)—FE(5B)^xxvi	73.0310
FE(2)—FE(6)—FE(3B)^vi	128.8383	FE(1)^xviii—B(1)—FE(5B)^xiii	134.7040
FE(2)—FE(6)—FE(3B)^vii	128.8383	FE(1)^xviii—B(1)—FE(5B)^xv	134.7040
FE(2)—FE(6)—FE(5B)^xiii	62.9253	FE(1)^xviii—B(1)—FE(5B)^xxvii	73.0310
FE(2)^xx—FE(6)—FE(3)^vi	128.8383	FE(1)^xix—B(1)—FE(1)^x	84.7775
FE(2)^xx—FE(6)—FE(3)^vii	128.8383	FE(1)^xix—B(1)—FE(1)^xi	84.7775
FE(2)^xx—FE(6)—FE(5)^xiii	62.9253	FE(1)^xix—B(1)—FE(5)^xxvi	73.0310
FE(2)^xx—FE(6)—FE(3B)^vi	128.8383	FE(1)^xix—B(1)—FE(5)^xiii	134.7040
FE(2)^xx—FE(6)—FE(3B)^vii	128.8383	FE(1)^xix—B(1)—FE(5)^xv	134.7040
FE(2)^xx—FE(6)—FE(5B)^xiii	62.9253	FE(1)^xix—B(1)—FE(5)^xxvii	73.0310
FE(2)^xxi—FE(6)—FE(3)^vi	128.8383	FE(1)^xix—B(1)—FE(1B)	84.7775
FE(2)^xxi—FE(6)—FE(3)^vii	128.8383	FE(1)^xix—B(1)—FE(1B)^ix	84.7775
FE(2)^xxi—FE(6)—FE(5)^xiii	62.9253	FE(1)^xix—B(1)—FE(1B)^x	84.7775
FE(2)^xxi—FE(6)—FE(3B)^vi	128.8383	FE(1)^xix—B(1)—FE(1B)^xi	84.7775
FE(2)^xxi—FE(6)—FE(3B)^vii	128.8383	FE(1)^xix—B(1)—FE(5B)^xxvi	73.0310
FE(2)^xxi—FE(6)—FE(5B)^xiii	62.9253	FE(1)^xix—B(1)—FE(5B)^xiii	134.7040
FE(2)^xix—FE(6)—FE(3)^vi	128.8383	FE(1)^xix—B(1)—FE(5B)^xv	134.7040
FE(2)^xix—FE(6)—FE(3)^vii	128.8383	FE(1)^xix—B(1)—FE(5B)^xxvii	73.0310
FE(2)^xix—FE(6)—FE(5)^xiii	62.9253	FE(1)^x—B(1)—FE(5)^xxvi	134.7040
FE(2)^xix—FE(6)—FE(3B)^vi	128.8383	FE(1)^x—B(1)—FE(5)^xiii	73.0310
FE(2)^xix—FE(6)—FE(3B)^vii	128.8383	FE(1)^x—B(1)—FE(5)^xv	73.0310
FE(2)^xix—FE(6)—FE(5B)^xiii	62.9253	FE(1)^x—B(1)—FE(5)^xxvii	134.7040
FE(3)^vi—FE(6)—FE(5)^xiii	119.6310	FE(1)^x—B(1)—FE(1B)^xvi	84.7775
FE(3)^vi—FE(6)—FE(2B)	128.8383	FE(1)^x—B(1)—FE(1B)^xvii	84.7775
FE(3)^vi—FE(6)—FE(2B)^xx	128.8383	FE(1)^x—B(1)—FE(1B)^xviii	84.7775
FE(3)^vi—FE(6)—FE(2B)^xxi	128.8383	FE(1)^x—B(1)—FE(1B)^xix	84.7775
FE(3)^vi—FE(6)—FE(2B)^xix	128.8383	FE(1)^x—B(1)—FE(5B)^xxvi	134.7040
FE(3)^vi—FE(6)—FE(5B)^xiii	119.6310	FE(1)^x—B(1)—FE(5B)^xiii	73.0310
FE(3)^vii—FE(6)—FE(5)^xiii	119.6310	FE(1)^x—B(1)—FE(5B)^xv	73.0310
FE(3)^vii—FE(6)—FE(2B)	128.8383	FE(1)^x—B(1)—FE(5B)^xxvii	134.7040
FE(3)^vii—FE(6)—FE(2B)^xx	128.8383	FE(1)^xi—B(1)—FE(5)^xxvi	134.7040
FE(3)^vii—FE(6)—FE(2B)^xxi	128.8383	FE(1)^xi—B(1)—FE(5)^xiii	73.0310
FE(3)^vii—FE(6)—FE(2B)^xix	128.8383	FE(1)^xi—B(1)—FE(5)^xv	73.0310
FE(3)^vii—FE(6)—FE(5B)^xiii	119.6310	FE(1)^xi—B(1)—FE(5)^xxvii	134.7040
FE(5)^xiii—FE(6)—FE(2B)	62.9253	FE(1)^xi—B(1)—FE(1B)^xvi	84.7775
FE(5)^xiii—FE(6)—FE(2B)^xx	62.9253	FE(1)^xi—B(1)—FE(1B)^xvii	84.7775
FE(5)^xiii—FE(6)—FE(2B)^xxi	62.9253	FE(1)^xi—B(1)—FE(1B)^xviii	84.7775
FE(5)^xiii—FE(6)—FE(2B)^xix	62.9253	FE(1)^xi—B(1)—FE(1B)^xix	84.7775
FE(5)^xiii—FE(6)—FE(3B)^vi	119.6310	FE(1)^xi—B(1)—FE(5B)^xxvi	134.7040
FE(5)^xiii—FE(6)—FE(3B)^vii	119.6310	FE(1)^xi—B(1)—FE(5B)^xiii	73.0310
FE(2B)—FE(6)—FE(3B)^vi	128.8383	FE(1)^xi—B(1)—FE(5B)^xv	73.0310
FE(2B)—FE(6)—FE(3B)^vii	128.8383	FE(1)^xi—B(1)—FE(5B)^xxvii	134.7040
FE(2B)—FE(6)—FE(5B)^xiii	62.9253	FE(5)^xxvi—B(1)—FE(5)^xiii	147.6427
FE(2B)^xx—FE(6)—FE(3B)^vi	128.8383	FE(5)^xxvi—B(1)—FE(5)^xv	95.1531
FE(2B)^xx—FE(6)—FE(3B)^vii	128.8383	FE(5)^xxvi—B(1)—FE(5)^xxvii	75.8128
FE(2B)^xx—FE(6)—FE(5B)^xiii	62.9253	FE(5)^xxvi—B(1)—FE(1B)	134.7040
FE(2B)^xxi—FE(6)—FE(3B)^vi	128.8383	FE(5)^xxvi—B(1)—FE(1B)^ix	134.7040
FE(2B)^xxi—FE(6)—FE(3B)^vii	128.8383	FE(5)^xxvi—B(1)—FE(1B)^xvi	73.0310
FE(2B)^xxi—FE(6)—FE(5B)^xiii	62.9253	FE(5)^xxvi—B(1)—FE(1B)^xvii	73.0310
FE(2B)^xix—FE(6)—FE(3B)^vi	128.8383	FE(5)^xxvi—B(1)—FE(1B)^xviii	73.0310
FE(2B)^xix—FE(6)—FE(3B)^vii	128.8383	FE(5)^xxvi—B(1)—FE(1B)^xix	73.0310
FE(2B)^xix—FE(6)—FE(5B)^xiii	62.9253	FE(5)^xxvi—B(1)—FE(1B)^x	134.7040
FE(3B)^vi—FE(6)—FE(5B)^xiii	119.6310	FE(5)^xxvi—B(1)—FE(1B)^xi	134.7040
FE(3B)^vii—FE(6)—FE(5B)^xiii	119.6310	FE(5)^xxvi—B(1)—FE(5B)^xiii	147.6427
FE(3)—FE(1B)—FE(3)^ix	58.1093	FE(5)^xxvi—B(1)—FE(5B)^xv	95.1531
FE(3)—FE(1B)—FE(3)^x	58.1093	FE(5)^xxvi—B(1)—FE(5B)^xxvii	75.8128
FE(3)—FE(1B)—FE(5)^xii	111.2730	FE(5)^xiii—B(1)—FE(5)^xv	75.8129
FE(3)—FE(1B)—FE(5)^xiii	62.2400	FE(5)^xiii—B(1)—FE(5)^xxvii	95.1531
FE(3)—FE(1B)—FE(5)^xiv	111.2730	FE(5)^xiii—B(1)—FE(1B)	73.0310
FE(3)—FE(1B)—FE(5)^xv	62.2400	FE(5)^xiii—B(1)—FE(1B)^ix	73.0310
FE(3)—FE(1B)—FE(3B)^ix	58.1093	FE(5)^xiii—B(1)—FE(1B)^xvi	134.7040
FE(3)—FE(1B)—FE(3B)^x	58.1093	FE(5)^xiii—B(1)—FE(1B)^xvii	134.7040
FE(3)—FE(1B)—FE(5B)^xii	111.2730	FE(5)^xiii—B(1)—FE(1B)^xviii	134.7040
FE(3)—FE(1B)—FE(5B)^xiii	62.2400	FE(5)^xiii—B(1)—FE(1B)^xix	134.7040
FE(3)—FE(1B)—FE(5B)^xiv	111.2730	FE(5)^xiii—B(1)—FE(1B)^x	73.0310
FE(3)—FE(1B)—FE(5B)^xv	62.2400	FE(5)^xiii—B(1)—FE(1B)^xi	73.0310
FE(3)—FE(1B)—B(1)	103.3341	FE(5)^xiii—B(1)—FE(5B)^xxvi	147.6427
FE(3)—FE(1B)—B(1)^ix	161.4434	FE(5)^xiii—B(1)—FE(5B)^xv	75.8129
FE(3)—FE(1B)—B(1)^xvi	103.3341	FE(5)^xiii—B(1)—FE(5B)^xxvii	95.1531
FE(3)—FE(1B)—B(1)^xvii	161.4434	FE(5)^xv—B(1)—FE(5)^xxvii	147.6427
FE(3)—FE(1B)—B(1)^xviii	161.4434	FE(5)^xv—B(1)—FE(1B)	73.0310
FE(3)—FE(1B)—B(1)^xix	103.3341	FE(5)^xv—B(1)—FE(1B)^ix	73.0310
FE(3)—FE(1B)—B(1)^x	161.4434	FE(5)^xv—B(1)—FE(1B)^xvi	134.7040
FE(3)—FE(1B)—B(1)^xi	103.3341	FE(5)^xv—B(1)—FE(1B)^xvii	134.7040
FE(3)^ix—FE(1B)—FE(3)^xi	58.1093	FE(5)^xv—B(1)—FE(1B)^xviii	134.7040
FE(3)^ix—FE(1B)—FE(5)^xii	62.2399	FE(5)^xv—B(1)—FE(1B)^xix	134.7040
FE(3)^ix—FE(1B)—FE(5)^xiii	111.2731	FE(5)^xv—B(1)—FE(1B)^x	73.0310
FE(3)^ix—FE(1B)—FE(5)^xiv	62.2399	FE(5)^xv—B(1)—FE(1B)^xi	73.0310
FE(3)^ix—FE(1B)—FE(5)^xv	111.2731	FE(5)^xv—B(1)—FE(5B)^xxvi	95.1531
FE(3)^ix—FE(1B)—FE(3B)	58.1093	FE(5)^xv—B(1)—FE(5B)^xiii	75.8129
FE(3)^ix—FE(1B)—FE(3B)^xi	58.1093	FE(5)^xv—B(1)—FE(5B)^xxvii	147.6427
FE(3)^ix—FE(1B)—FE(5B)^xii	62.2399	FE(5)^xxvii—B(1)—FE(1B)	134.7040
FE(3)^ix—FE(1B)—FE(5B)^xiii	111.2731	FE(5)^xxvii—B(1)—FE(1B)^ix	134.7040
FE(3)^ix—FE(1B)—FE(5B)^xiv	62.2399	FE(5)^xxvii—B(1)—FE(1B)^xvi	73.0310
FE(3)^ix—FE(1B)—FE(5B)^xv	111.2731	FE(5)^xxvii—B(1)—FE(1B)^xvii	73.0310
FE(3)^ix—FE(1B)—B(1)	161.4434	FE(5)^xxvii—B(1)—FE(1B)^xviii	73.0310
FE(3)^ix—FE(1B)—B(1)^ix	103.3341	FE(5)^xxvii—B(1)—FE(1B)^xix	73.0310
FE(3)^ix—FE(1B)—B(1)^xvi	161.4434	FE(5)^xxvii—B(1)—FE(1B)^x	134.7040
FE(3)^ix—FE(1B)—B(1)^xvii	103.3341	FE(5)^xxvii—B(1)—FE(1B)^xi	134.7040
FE(3)^ix—FE(1B)—B(1)^xviii	103.3341	FE(5)^xxvii—B(1)—FE(5B)^xxvi	75.8128
FE(3)^ix—FE(1B)—B(1)^xix	161.4434	FE(5)^xxvii—B(1)—FE(5B)^xiii	95.1531
FE(3)^ix—FE(1B)—B(1)^x	103.3341	FE(5)^xxvii—B(1)—FE(5B)^xv	147.6427
FE(3)^ix—FE(1B)—B(1)^xi	161.4434	FE(1B)—B(1)—FE(1B)^xvi	84.7775
FE(3)^x—FE(1B)—FE(3)^xi	58.1093	FE(1B)—B(1)—FE(1B)^xvii	84.7775
FE(3)^x—FE(1B)—FE(5)^xii	62.2399	FE(1B)—B(1)—FE(1B)^xviii	84.7775
FE(3)^x—FE(1B)—FE(5)^xiii	111.2731	FE(1B)—B(1)—FE(1B)^xix	84.7775
FE(3)^x—FE(1B)—FE(5)^xiv	62.2399	FE(1B)—B(1)—FE(5B)^xxvi	134.7040
FE(3)^x—FE(1B)—FE(5)^xv	111.2731	FE(1B)—B(1)—FE(5B)^xiii	73.0310
FE(3)^x—FE(1B)—FE(3B)	58.1093	FE(1B)—B(1)—FE(5B)^xv	73.0310
FE(3)^x—FE(1B)—FE(3B)^xi	58.1093	FE(1B)—B(1)—FE(5B)^xxvii	134.7040
FE(3)^x—FE(1B)—FE(5B)^xii	62.2399	FE(1B)^ix—B(1)—FE(1B)^xvi	84.7775
FE(3)^x—FE(1B)—FE(5B)^xiii	111.2731	FE(1B)^ix—B(1)—FE(1B)^xvii	84.7775
FE(3)^x—FE(1B)—FE(5B)^xiv	62.2399	FE(1B)^ix—B(1)—FE(1B)^xviii	84.7775
FE(3)^x—FE(1B)—FE(5B)^xv	111.2731	FE(1B)^ix—B(1)—FE(1B)^xix	84.7775
FE(3)^x—FE(1B)—B(1)	161.4434	FE(1B)^ix—B(1)—FE(5B)^xxvi	134.7040
FE(3)^x—FE(1B)—B(1)^ix	103.3341	FE(1B)^ix—B(1)—FE(5B)^xiii	73.0310
FE(3)^x—FE(1B)—B(1)^xvi	161.4434	FE(1B)^ix—B(1)—FE(5B)^xv	73.0310
FE(3)^x—FE(1B)—B(1)^xvii	103.3341	FE(1B)^ix—B(1)—FE(5B)^xxvii	134.7040
FE(3)^x—FE(1B)—B(1)^xviii	103.3341	FE(1B)^xvi—B(1)—FE(1B)^x	84.7775
FE(3)^x—FE(1B)—B(1)^xix	161.4434	FE(1B)^xvi—B(1)—FE(1B)^xi	84.7775
FE(3)^x—FE(1B)—B(1)^x	103.3341	FE(1B)^xvi—B(1)—FE(5B)^xxvi	73.0310
FE(3)^x—FE(1B)—B(1)^xi	161.4434	FE(1B)^xvi—B(1)—FE(5B)^xiii	134.7040
FE(3)^xi—FE(1B)—FE(5)^xii	111.2730	FE(1B)^xvi—B(1)—FE(5B)^xv	134.7040
FE(3)^xi—FE(1B)—FE(5)^xiii	62.2400	FE(1B)^xvi—B(1)—FE(5B)^xxvii	73.0310
FE(3)^xi—FE(1B)—FE(5)^xiv	111.2730	FE(1B)^xvii—B(1)—FE(1B)^x	84.7775
FE(3)^xi—FE(1B)—FE(5)^xv	62.2400	FE(1B)^xvii—B(1)—FE(1B)^xi	84.7775
FE(3)^xi—FE(1B)—FE(3B)^ix	58.1093	FE(1B)^xvii—B(1)—FE(5B)^xxvi	73.0310
FE(3)^xi—FE(1B)—FE(3B)^x	58.1093	FE(1B)^xvii—B(1)—FE(5B)^xiii	134.7040
FE(3)^xi—FE(1B)—FE(5B)^xii	111.2730	FE(1B)^xvii—B(1)—FE(5B)^xv	134.7040
FE(3)^xi—FE(1B)—FE(5B)^xiii	62.2400	FE(1B)^xvii—B(1)—FE(5B)^xxvii	73.0310
FE(3)^xi—FE(1B)—FE(5B)^xiv	111.2730	FE(1B)^xviii—B(1)—FE(1B)^x	84.7775
FE(3)^xi—FE(1B)—FE(5B)^xv	62.2400	FE(1B)^xviii—B(1)—FE(1B)^xi	84.7775
FE(3)^xi—FE(1B)—B(1)	103.3341	FE(1B)^xviii—B(1)—FE(5B)^xxvi	73.0310
FE(3)^xi—FE(1B)—B(1)^ix	161.4434	FE(1B)^xviii—B(1)—FE(5B)^xiii	134.7040
FE(3)^xi—FE(1B)—B(1)^xvi	103.3341	FE(1B)^xviii—B(1)—FE(5B)^xv	134.7040
FE(3)^xi—FE(1B)—B(1)^xvii	161.4434	FE(1B)^xviii—B(1)—FE(5B)^xxvii	73.0310
FE(3)^xi—FE(1B)—B(1)^xviii	161.4434	FE(1B)^xix—B(1)—FE(1B)^x	84.7775
FE(3)^xi—FE(1B)—B(1)^xix	103.3341	FE(1B)^xix—B(1)—FE(1B)^xi	84.7775
FE(3)^xi—FE(1B)—B(1)^x	161.4434	FE(1B)^xix—B(1)—FE(5B)^xxvi	73.0310
FE(3)^xi—FE(1B)—B(1)^xi	103.3341	FE(1B)^xix—B(1)—FE(5B)^xiii	134.7040
FE(5)^xii—FE(1B)—FE(5)^xiii	173.2478	FE(1B)^xix—B(1)—FE(5B)^xv	134.7040
FE(5)^xii—FE(1B)—FE(5)^xiv	62.4570	FE(1B)^xix—B(1)—FE(5B)^xxvii	73.0310
FE(5)^xii—FE(1B)—FE(5)^xv	117.0957	FE(1B)^x—B(1)—FE(5B)^xxvi	134.7040
FE(5)^xii—FE(1B)—FE(3B)	111.2730	FE(1B)^x—B(1)—FE(5B)^xiii	73.0310
FE(5)^xii—FE(1B)—FE(3B)^ix	62.2399	FE(1B)^x—B(1)—FE(5B)^xv	73.0310
FE(5)^xii—FE(1B)—FE(3B)^x	62.2399	FE(1B)^x—B(1)—FE(5B)^xxvii	134.7040
FE(5)^xii—FE(1B)—FE(3B)^xi	111.2730	FE(1B)^xi—B(1)—FE(5B)^xxvi	134.7040
FE(5)^xii—FE(1B)—FE(5B)^xiii	173.2478	FE(1B)^xi—B(1)—FE(5B)^xiii	73.0310
FE(5)^xii—FE(1B)—FE(5B)^xiv	62.4570	FE(1B)^xi—B(1)—FE(5B)^xv	73.0310
FE(5)^xii—FE(1B)—FE(5B)^xv	117.0957	FE(1B)^xi—B(1)—FE(5B)^xxvii	134.7040
FE(5)^xii—FE(1B)—B(1)	132.0495	FE(5B)^xxvi—B(1)—FE(5B)^xiii	147.6427
FE(5)^xii—FE(1B)—B(1)^ix	53.8167	FE(5B)^xxvi—B(1)—FE(5B)^xv	95.1531
FE(5)^xii—FE(1B)—B(1)^xvi	132.0495	FE(5B)^xxvi—B(1)—FE(5B)^xxvii	75.8128
FE(5)^xii—FE(1B)—B(1)^xvii	53.8167	FE(5B)^xiii—B(1)—FE(5B)^xv	75.8129
FE(5)^xii—FE(1B)—B(1)^xviii	53.8167	FE(5B)^xiii—B(1)—FE(5B)^xxvii	95.1531
FE(5)^xii—FE(1B)—B(1)^xix	132.0495	FE(5B)^xv—B(1)—FE(5B)^xxvii	147.6427

Symmetry codes: (i) −x+1, −y+1, z; (ii) −y+1, −x+1, −z; (iii) −x+1, −y+1, −z; (iv) −y+1, −x+1, z; (v) −y+1/2, x+1/2, z−1/2; (vi) −x+1/2, y+1/2, −z+1/2; (vii) −y+1/2, x+1/2, −z+1/2; (viii) −x+1/2, y+1/2, z−1/2; (ix) −x, −y, z; (x) −y, −x, z; (xi) y, x, z; (xii) −x+1/2, y−1/2, −z+1/2; (xiii) x−1/2, −y+1/2, −z+1/2; (xiv) y−1/2, −x+1/2, −z+1/2; (xv) −y+1/2, x−1/2, −z+1/2; (xvi) y, x, −z; (xvii) −y, −x, −z; (xviii) −x, −y, −z; (xix) x, y, −z; (xx) −x, −y+1, z; (xxi) −x, −y+1, −z; (xxii) x+1/2, −y+1/2, −z+1/2; (xxiii) y+1/2, −x+1/2, −z+1/2; (xxiv) y+1/2, −x+1/2, z+1/2; (xxv) x+1/2, −y+1/2, z+1/2; (xxvi) −y+1/2, x−1/2, z−1/2; (xxvii) x−1/2, −y+1/2, z−1/2.

Acknowledgements

The synchrotron experiments were performed at SPring-8 BL02B1 with the approval of the Japan Synchrotron Radiation Research Institute (JASRI) (proposal Nos. 2018b0078, 2019a0159 and 2021a1744).

Funding information

The work was supported by the Villum Foundation (grant No. 25861) and the Danish National Research Foundation (grant No. DNRF189). This work was partly supported by the Japan Society for the Promotion of Science (JSPS) Grants-in-Aid for Scientific Research (KAKENHI) (grant Nos. JP19KK0132, JP20H4656 and JP2105235).

References

Abramov, Yu. A. (1997). Acta Cryst. A53, 264–272. CrossRef CAS Web of Science IUCr Journals Google Scholar
Ananyev, I. V., Nelyubina, Y. V., Puntus, L. N., Lyssenko, K. A. & Eremenko, I. L. (2016). Russ. Chem. Bull. 65, 1178–1188. Web of Science CSD CrossRef CAS Google Scholar
Bader, R. F. W. (1994). Atoms in molecules – a quantum theory. Oxford: Clarendon. Google Scholar
Bentien, A., Nishibori, E., Paschen, S. & Iversen, B. B. (2005). Phys. Rev. B 71, 144107. Web of Science CrossRef Google Scholar
Blessing, R. H. (1997). J. Appl. Cryst. 30, 421–426. CrossRef CAS Web of Science IUCr Journals Google Scholar
Bouaziz, J., Patrick, C. E. & Staunton, J. B. (2023). Phys. Rev. B 107, L020401. Web of Science CrossRef Google Scholar
Bovda, A. M., Bovda, V. A., Derevyanko, V. V., Finkel, V. A. & Sukhareva, T. V. (2006). J. Iron Steel Res. Intl. 13, 92–96. Web of Science CrossRef Google Scholar
Bruker (2019). SAINT+ Integration Engine Reference V8.40B. Bruker AXS Inc. Google Scholar
Coppens, P. (1997). X-ray charge densities and chemical bonding. Oxford University Press. Google Scholar
Croat, J. J., Herbst, J. F., Lee, R. W. & Pinkerton, F. E. (1984). J. Appl. Phys. 55, 2078–2082. CrossRef CAS Web of Science Google Scholar
Dolomanov, O. V., Bourhis, L. J., Gildea, R. J., Howard, J. A. K. & Puschmann, H. (2009). J. Appl. Cryst. 42, 339–341. Web of Science CrossRef CAS IUCr Journals Google Scholar
Espinosa, E., Alkorta, I., Elguero, J. & Molins, E. (2002). J. Chem. Phys. 117, 5529–5542. Web of Science CrossRef CAS Google Scholar
Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849–854. Web of Science CrossRef CAS IUCr Journals Google Scholar
Gao, C., Genoni, A., Gao, S., Jiang, S., Soncini, A. & Overgaard, J. (2020). Nat. Chem. 12, 213–219. Web of Science CSD CrossRef CAS PubMed Google Scholar
Gatti, C. (2005). Z. Kristallogr. 220, 399–457. Web of Science CrossRef CAS Google Scholar
Gianopoulos, C. G., Zhurov, V. V., Minasian, S. G., Batista, E. R., Jelsch, C. & Pinkerton, A. A. (2017). Inorg. Chem. 56, 1775–1778. Web of Science CSD CrossRef CAS PubMed Google Scholar
Gianopoulos, C. G., Zhurov, V. V. & Pinkerton, A. A. (2019). IUCrJ 6, 895–908. Web of Science CSD CrossRef ICSD CAS PubMed IUCr Journals Google Scholar
Givord, D., Li, H. S. & Perrier de la Bâthie, R. (1984). Solid State Commun. 51, 857–860. CrossRef CAS Web of Science Google Scholar
Givord, D., Li, H. S. & Tasset, F. (1985). J. Appl. Phys. 57, 4100–4102. CrossRef CAS Web of Science Google Scholar
Grin, Y., Schwarz, U. & Steurer, W. (2007). Crystal structure and chemical bonding. In Alloy physics, edited by W. Pfeiler. Wiley. Google Scholar
Grønbech, T. B. E., Kasai, H., Zhang, J., Nishibori, E. & Iversen, B. B. (2024). Adv. Funct. Mater. 34, 2401703. Google Scholar
Grønbech, T. B. E., Krause, L., Ceresoli, D. & Iversen, B. B. (2023). J. Mater. Chem. C 11, 12922–12932. Google Scholar
Grønbech, T. B. E., Tolborg, K., Svendsen, H., Overgaard, J., Chen, Y.-S. & Brummerstedt Iversen, B. (2020). Chem. Eur. J. 26, 8651–8662. Web of Science PubMed Google Scholar
Gu, Z. Q. & Ching, W. Y. (1987). Phys. Rev. B 36, 8530–8546. CrossRef CAS Web of Science Google Scholar
Haskel, D., Lang, J. C., Islam, Z., Cady, A., Srajer, G., van Veenendaal, M. & Canfield, P. C. (2005). Phys. Rev. Lett. 95, 217207. Web of Science CrossRef PubMed Google Scholar
Herbst, J. F. (1991). Rev. Mod. Phys. 63, 819–898. CrossRef CAS Web of Science Google Scholar
Herbst, J. F., Croat, J. J., Pinkerton, F. E. & Yelon, W. B. (1984). Phys. Rev. B 29, 4176–4178. CrossRef ICSD CAS Web of Science Google Scholar
Herbst, J. F., Croat, J. J. & Yelon, W. B. (1985). J. Appl. Phys. 57, 4086–4090. CrossRef ICSD CAS Web of Science Google Scholar
Hioki, K. (2021). Sci. Technol. Adv. Mater. 22, 72–84. Web of Science CrossRef CAS PubMed Google Scholar
Hirosawa, S., Matsuura, Y., Yamamoto, H., Fujimura, S., Sagawa, M. & Yamauchi, H. (1986). J. Appl. Phys. 59, 873–879. CrossRef ICSD CAS Web of Science Google Scholar
Isnard, O., Yelon, W. B., Miraglia, S. & Fruchart, D. (1995). J. Appl. Phys. 78, 1892–1898. CrossRef ICSD CAS Web of Science Google Scholar
Iversen, B. B., Larsen, F. K., Pinkerton, A. A., Martin, A., Darovsky, A. & Reynolds, P. A. (1998). Inorg. Chem. 37, 4559–4566. Web of Science CrossRef PubMed CAS Google Scholar
Iversen, B. B., Larsen, F. K., Pinkerton, A. A., Martin, A., Darovsky, A. & Reynolds, P. A. (1999). Acta Cryst. B55, 363–374. Web of Science CSD CrossRef CAS IUCr Journals Google Scholar
Iversen, B. B., Larsen, F. K., Souhassou, M. & Takata, M. (1995). Acta Cryst. B51, 580–591. CrossRef CAS Web of Science IUCr Journals Google Scholar
Kasai, H., Tolborg, K., Sist, M., Zhang, J., Hathwar, V. R., Filsø, M. Ø., Cenedese, S., Sugimoto, K., Overgaard, J., Nishibori, E. & Iversen, B. B. (2018). Nat. Mater. 17, 249–252. Web of Science CrossRef CAS PubMed Google Scholar
Krause, L., Herbst-Irmer, R., Sheldrick, G. M. & Stalke, D. (2015). J. Appl. Cryst. 48, 3–10. Web of Science CSD CrossRef ICSD CAS IUCr Journals Google Scholar
Krause, L., Tolborg, K., Grønbech, T. B. E., Sugimoto, K., Iversen, B. B. & Overgaard, J. (2020). J. Appl. Cryst. 53, 635–649. Web of Science CSD CrossRef CAS IUCr Journals Google Scholar
Liao, L. X., Altounian, Z. & Ryan, D. H. (1993). Phys. Rev. B 47, 11230–11241. CrossRef ICSD CAS Web of Science Google Scholar
Macchi, P., Proserpio, D. M. & Sironi, A. (1998). J. Am. Chem. Soc. 120, 13429–13435. Web of Science CSD CrossRef CAS Google Scholar
Meindl, K. & Henn, J. (2008). Acta Cryst. A64, 404–418. Web of Science CrossRef CAS IUCr Journals Google Scholar
Meurer, F., Morrison, G., Hischa, B., Zur Loye, H.-C., Hennig, C. & Bodensteiner, M. (2024). Inorg. Chem. 63, 15784–15790. Web of Science CrossRef ICSD CAS PubMed Google Scholar
Min, B. I., Kang, J. S., Hong, J. H., Jeong, J. I., Lee, Y. P., Choi, S. D., Lee, W. Y., Yang, C. J. & Olson, C. G. (1993). Phys. Rev. B 48, 6217–6224. CrossRef CAS Web of Science Google Scholar
Momma, K. & Izumi, F. (2008). J. Appl. Cryst. 41, 653–658. Web of Science CrossRef CAS IUCr Journals Google Scholar
Morishita, M., Abe, T., Nozaki, A., Ohnuma, I. & Kamon, K. (2020). Thermochim. Acta 690, 178672. Web of Science CrossRef Google Scholar
Petříček, V., Palatinus, L., Plášil, J. & Dušek, M. (2023). Z. Kristallogr. 238, 271–282. Google Scholar
Puntus, L. N., Lyssenko, K. A., Antipin, M. Y. & Bünzli, J. G. (2008). Inorg. Chem. 47, 11095–11107. Web of Science CSD CrossRef PubMed CAS Google Scholar
Sagawa, M., Fujimura, S., Togawa, N., Yamamoto, H. & Matsuura, Y. (1984). J. Appl. Phys. 55, 2083–2087. CrossRef CAS Web of Science Google Scholar
Sagawa, M., Fujimura, S., Yamamoto, H., Matsuura, Y. & Hirosawa, S. (1985). J. Appl. Phys. 57, 4094–4096. CrossRef CAS Web of Science Google Scholar
Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. Web of Science CrossRef CAS IUCr Journals Google Scholar
Sheldrick, G. M. (2015a). Acta Cryst. A71, 3–8. Web of Science CrossRef IUCr Journals Google Scholar
Sheldrick, G. M. (2015b). Acta Cryst. C71, 3–8. Web of Science CrossRef IUCr Journals Google Scholar
Shi, M. W., Thomas, S., Hathwar, V., Edwards, A., Piltz, R., Jayatilaka, D., Koutsantonis, G., Overgaard, J., Nishibori, E., Iversen, B. B. & Spackman, M. A. (2019). J. Am. Chem. Soc. 141, 3965–3976. Web of Science CSD CrossRef CAS PubMed Google Scholar
Shoemaker, C. B., Shoemaker, D. P. & Fruchart, R. (1984). Acta Cryst. C40, 1665–1668. CrossRef ICSD CAS Web of Science IUCr Journals Google Scholar
Sinnema, S., Radwanski, R. J., Franse, J. J. M., de Mooij, D. B. & Buschow, K. H. J. (1984). J. Magn. Magn. Mater. 44, 333–341. CrossRef ICSD CAS Web of Science Google Scholar
Stankiewicz, J. & Bartolomé, J. (1999). Phys. Rev. B 59, 1152–1156. Web of Science CrossRef CAS Google Scholar
Stevens, E. D. & Coppens, P. (1976). Acta Cryst. A32, 915–917. CrossRef CAS IUCr Journals Web of Science Google Scholar
Stokkebro Schmøkel, M., Bjerg, L., Overgaard, J., Krebs Larsen, F., Hellerup Madsen, G. K., Sugimoto, K., Takata, M. & Brummerstedt Iversen, B. (2013). Angew. Chem. Int. Ed. 52, 1503–1506. Google Scholar
Stokkebro Schmøkel, M., Overgaard, J. & Brummerstedt Iversen, B. (2013). Z. Anorg. Allge Chem. 639, 1922–1932. Google Scholar
Susner, A. M., Conner, B. S., Saparov, B. I., McGuire, M. A., Crumlin, E. J., Veith, G. M., Cao, H., Shanavas, K. V., Parker, D. S., Chakoumakos, B. C. & Sales, B. C. (2017). J. Magn. Magn. Mater. 434, 1–9. Web of Science CrossRef CAS Google Scholar
Tharp, D. E., Yang, Y., Pringle, O. A., Long, G. J. & James, W. J. (1987). J. Appl. Phys. 61, 4334–4336. CrossRef CAS Web of Science Google Scholar
Toga, Y., Matsumoto, M., Miyashita, S., Akai, H., Doi, S., Miyake, T. & Sakuma, A. (2016). Phys. Rev. B 94, 174433. Web of Science CrossRef Google Scholar
Tolborg, K. & Iversen, B. B. (2019). Chem. A Eur. J. 25, 15010–15029. Web of Science CrossRef CAS Google Scholar
Volkov, A. M. P., Farrugia, L. J., Gatti, C., Mallinson, P. R., Richter, T. & Koritsanszky, T. (2016). XD2016, https://www.chem.gla.ac.uk/~louis/xd-home/. Google Scholar
Wagner, F. R., Freccero, R. & Grin, Y. (2025). Acta Cryst. A81, 221–244. Web of Science CrossRef IUCr Journals Google Scholar
Willis, B. T. M. & Pryor, A. W. (1975). Thermal vibrations in crystallography. Cambridge University Press. Google Scholar
Wolfers, P., Bacmann, M. & Fruchart, D. (2001). J. Alloys Compd. 317–318, 39–43. Web of Science CrossRef CAS Google Scholar
Wu, D., Yue, M., Liu, W. Q., Chen, J. W. & Yi, X. F. (2018). Mater. Res. Lett. 6, 255–260. Web of Science CrossRef CAS Google Scholar
Zhurov, V. V., Zhurova, E. A. & Pinkerton, A. A. (2011). Inorg. Chem. 50, 6330–6333. Web of Science CrossRef CAS PubMed Google Scholar
Zhurov, V. V., Zhurova, E. A., Stash, A. I. & Pinkerton, A. A. (2011). J. Phys. Chem. A 115, 13016–13023. Web of Science CrossRef CAS PubMed Google Scholar

This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.

IUCrJ

Volume 12| Part 6| November 2025| Pages 658-669

ISSN: 2052-2525

https://doi.org/10.1107/S2052252525007602

MATERIALS | COMPUTATION

Open

access

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Plain Text
		Text

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Plain Text
		Text

Search IUCr Journals		doi		Advanced search
Author		volume	page

research papers\(\def\hfill{\hskip 5em}\def\hfil{\hskip 3em}\def\eqno#1{\hfil {#1}}\)