Structural phase transition to disorder low-temperature phase in [Fe(ptz)6](BF4)2 spin-crossover compounds

Kusz, J.; Zubko, M.; Neder, R.B.; Gütlich, P.

doi:10.1107/S0108768111053298

Structural phase transition to disorder low-temperature phase in [Fe(ptz)₆](BF₄)₂ spin-crossover compounds

J. Kusz, M. Zubko, R. B. Neder and P. Gütlich

In the spin-crossover compound [Fe(ptz)₆](BF₄)₂ (where ptz=1-n-propyltetrazole) six different phases are observed. When a single crystal is slowly cooled from high temperatures to those below 125 K, the reflections broaden into diffuse maxima and split into two maxima along the c* direction [Kusz, Gütlich & Spiering (2004). Top. Curr. Chem. 234, 129-153]. As both maxima are broad along the c* direction, the short-range order exists only along the c direction and in the ab plane the structure remains long-range ordered. In this disordered phase additional satellite reflections appear. Upon heating above 135 K, the diffuse maxima return to their previous shape and this process is completely reversible. Rapidly cooled samples, on the other hand, do not show such splitting and the symmetry remains $R\bar 3$ , despite a jump in lattice parameters. We use a special technique to analyse the disorder model of the slowly cooled samples, which consists of layered domains shifted in the hexagonal ab plane. The low-spin disordered phase was solved in a novel approach to accommodate the very unusual twinning and refined in the non-standard space group $C\bar 1$ . In contrast to the ordered low-spin phase, the Fe ion is in a non-centrosymmetric coordination polyhedron and two of the six propyl groups change their conformation.

Keywords: spin crossover; phase transition; disorder; iron(II).

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768111053298/pc5004sup1.cif Contains datablocks PTZ_LS-dis_P-1, PTZ_LS-dis_C-1, PTZ_LS-ord_C-1, PTZ_LS-ord_R-3
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768111053298/pc5004LS-dis_p-1sup2.fcf Contains datablock LS-dis_p-1
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768111053298/pc5004LS-dis_c-1sup3.fcf Contains datablock LS-dis_c-1
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768111053298/pc5004LS-ord_c-1sup4.fcf Contains datablock LS-ord_c-1
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768111053298/pc5004LS-ord_r-3sup5.fcf Contains datablock LS-ord_r-3

CCDC references: 866764; 866765; 866766; 866767

Computing details top

For all compounds, data collection: CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.32.29; cell refinement: CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.29; data reduction: CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.29. Program(s) used to solve structure: SuperFlip (Palatinus, 2007) for PTZ_LS-dis_P-1, PTZ_LS-dis_C-1, PTZ_LS-ord_C-1; SHELXS97 (Sheldrick, 2008) for PTZ_LS-ord_R-3. For all compounds, program(s) used to refine structure: SHELXL97 (Sheldrick, 2008).

(PTZ_LS-dis_P-1) top

Crystal data top

C₂₄H₄₈FeN₂₄·2(BF₄)	V = 4148.2 (5) Å³
M_r = 902.33	Z = 4
Triclinic, P1	F(000) = 1872
Hall symbol: -P 1	D_x = 1.445 Mg m⁻³
a = 16.1235 (12) Å	Mo Kα radiation, λ = 0.71073 Å
b = 16.0450 (11) Å	µ = 0.45 mm⁻¹
c = 16.3134 (12) Å	T = 84 K
α = 83.583 (6)°	Plate, violet
β = 96.870 (6)°	0.61 × 0.53 × 0.14 mm
γ = 95.663 (6)°

Data collection top

Oxford Diffraction Diffractometer with Sapphire3 detector	12420 independent reflections
Radiation source: fine-focus sealed tube	8851 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.024
Detector resolution: 16.0328 pixels mm^-1	θ_max = 25.1°, θ_min = 3.4°
ω – scan	h = −19→19
Absorption correction: multi-scan CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.29 Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −19→19
T_min = 0.770, T_max = 0.939	l = −19→19
24788 measured reflections

Refinement top

Refinement on F²	Primary atom site location: iterative
Least-squares matrix: full with fixed elements per cycle	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.070	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.218	H-atom parameters constrained
S = 1.03	w = 1/[σ²(F_o²) + (0.1074P)² + 8.908P] where P = (F_o² + 2F_c²)/3
12420 reflections	(Δ/σ)_max = 1.256
771 parameters	Δρ_max = 0.72 e Å⁻³
0 restraints	Δρ_min = −0.90 e Å⁻³

Special details top

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

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

	x	y	z	U_iso*/U_eq
Fe1	0.25312 (4)	0.50534 (4)	0.24988 (4)	0.0180 (2)
N111	0.3762 (2)	0.4895 (2)	0.2712 (3)	0.0200 (5)
N112	0.4318 (3)	0.5177 (3)	0.2165 (3)	0.0240 (6)
N113	0.5056 (3)	0.4938 (3)	0.2465 (3)	0.0294 (6)
N114	0.4982 (2)	0.4529 (3)	0.3229 (3)	0.0251 (6)
C111	0.4199 (3)	0.4498 (3)	0.3372 (3)	0.0208 (6)
H111	0.3975	0.4238	0.3860	0.025*
C112	0.5714 (3)	0.4172 (3)	0.3746 (4)	0.0304 (7)
H11A	0.5540	0.3925	0.4289	0.036*
H11B	0.6158	0.4632	0.3850	0.036*
C113	0.6073 (3)	0.3499 (3)	0.3336 (4)	0.0318 (8)
H11C	0.6553	0.3283	0.3708	0.038*
H11D	0.6287	0.3758	0.2814	0.038*
C114	0.5430 (4)	0.2761 (4)	0.3143 (5)	0.0460 (10)
H11E	0.5710	0.2317	0.2947	0.069*
H11F	0.4995	0.2954	0.2711	0.069*
H11G	0.5173	0.2537	0.3646	0.069*
N121	0.2642 (3)	0.5276 (3)	0.1297 (3)	0.0231 (6)
N122	0.2400 (3)	0.4706 (3)	0.0727 (3)	0.0294 (6)
N123	0.2584 (3)	0.5007 (3)	−0.0003 (3)	0.0296 (6)
N124	0.2934 (3)	0.5807 (3)	0.0084 (3)	0.0236 (6)
C121	0.2982 (3)	0.5948 (3)	0.0861 (3)	0.0187 (6)
H121	0.3222	0.6452	0.1082	0.022*
C122	0.3216 (3)	0.6361 (3)	−0.0618 (3)	0.0287 (7)
H12C	0.3272	0.6950	−0.0479	0.034*
H12D	0.2786	0.6318	−0.1102	0.034*
C123	0.4067 (3)	0.6145 (3)	−0.0859 (4)	0.0319 (8)
H12A	0.3995	0.5578	−0.1055	0.038*
H12B	0.4236	0.6553	−0.1323	0.038*
C124	0.4768 (4)	0.6162 (4)	−0.0134 (4)	0.0385 (8)
H12E	0.5300	0.6073	−0.0331	0.058*
H12F	0.4635	0.5715	0.0303	0.058*
H12G	0.4817	0.6710	0.0089	0.058*
N131	0.2785 (3)	0.6275 (3)	0.2611 (3)	0.0197 (5)
N132	0.2272 (3)	0.6883 (3)	0.2279 (3)	0.0267 (6)
N133	0.2597 (3)	0.7635 (3)	0.2443 (3)	0.0245 (6)
N134	0.3340 (3)	0.7509 (2)	0.2900 (3)	0.0201 (5)
C131	0.3470 (3)	0.6706 (3)	0.2983 (3)	0.0204 (6)
H131	0.3958	0.6467	0.3256	0.025*
C132	0.3930 (3)	0.8242 (3)	0.3165 (4)	0.0266 (7)
H13A	0.4473	0.8038	0.3413	0.032*
H13B	0.4034	0.8643	0.2674	0.032*
C133	0.3581 (3)	0.8670 (3)	0.3766 (4)	0.0316 (8)
H13C	0.3066	0.8918	0.3497	0.038*
H13D	0.3989	0.9136	0.3942	0.038*
C134	0.3368 (4)	0.8091 (4)	0.4531 (4)	0.0446 (9)
H13E	0.3162	0.8418	0.4925	0.067*
H13F	0.3872	0.7830	0.4794	0.067*
H13G	0.2934	0.7651	0.4367	0.067*
N141	0.1293 (2)	0.5224 (3)	0.2273 (3)	0.0219 (5)
N142	0.0725 (3)	0.4960 (3)	0.2824 (3)	0.0271 (6)
N143	−0.0023 (3)	0.5162 (3)	0.2490 (3)	0.0304 (6)
N144	0.0073 (2)	0.5531 (3)	0.1711 (3)	0.0247 (6)
C141	0.0878 (3)	0.5578 (3)	0.1590 (3)	0.0223 (7)
H141	0.1114	0.5820	0.1103	0.027*
C142	−0.0636 (3)	0.5833 (3)	0.1136 (4)	0.0304 (7)
H14C	−0.1154	0.5475	0.1247	0.036*
H14D	−0.0532	0.5783	0.0558	0.036*
C143	−0.0759 (4)	0.6757 (3)	0.1231 (4)	0.0373 (8)
H14E	−0.0224	0.7106	0.1177	0.045*
H14F	−0.0923	0.6797	0.1790	0.045*
C144	−0.1442 (4)	0.7097 (4)	0.0566 (4)	0.0440 (9)
H14G	−0.1594	0.7636	0.0708	0.066*
H14H	−0.1939	0.6692	0.0545	0.066*
H14I	−0.1227	0.7180	0.0023	0.066*
N151	0.2444 (3)	0.4828 (3)	0.3699 (3)	0.0234 (6)
N152	0.2758 (3)	0.5363 (3)	0.4294 (3)	0.0272 (6)
N153	0.2624 (3)	0.5029 (3)	0.5020 (3)	0.0273 (9)
N154	0.2219 (3)	0.4254 (2)	0.4934 (3)	0.0234 (9)
C151	0.2104 (3)	0.4148 (3)	0.4145 (3)	0.0196 (6)
H151	0.1823	0.3663	0.3919	0.024*
C152	0.2008 (3)	0.3673 (3)	0.5649 (3)	0.0262 (7)
H15A	0.2502	0.3655	0.6073	0.031*
H15B	0.1870	0.3100	0.5474	0.031*
C153	0.1279 (3)	0.3929 (3)	0.6029 (4)	0.0291 (7)
H15C	0.1440	0.4477	0.6253	0.035*
H15D	0.1151	0.3509	0.6499	0.035*
C154	0.0482 (4)	0.4004 (4)	0.5408 (4)	0.0432 (9)
H15E	0.0018	0.4125	0.5700	0.065*
H15F	0.0338	0.3474	0.5158	0.065*
H15G	0.0586	0.4462	0.4972	0.065*
N161	0.2286 (2)	0.3825 (3)	0.2401 (2)	0.0180 (5)
N162	0.2815 (3)	0.3240 (3)	0.2743 (3)	0.0298 (6)
N163	0.2489 (3)	0.2479 (3)	0.2607 (3)	0.0284 (6)
N164	0.1740 (3)	0.2579 (2)	0.2154 (3)	0.0218 (5)
C161	0.1607 (3)	0.3387 (3)	0.2039 (3)	0.0208 (6)
H161	0.1120	0.3617	0.1753	0.025*
C162	0.1134 (3)	0.1835 (3)	0.1955 (4)	0.0286 (7)
H16A	0.0960	0.1535	0.2479	0.034*
H16B	0.0627	0.2040	0.1621	0.034*
C163	0.1494 (3)	0.1238 (3)	0.1494 (3)	0.0262 (7)
H16C	0.1760	0.1562	0.1027	0.031*
H16D	0.1030	0.0857	0.1253	0.031*
C164	0.2159 (4)	0.0687 (4)	0.2022 (4)	0.0361 (8)
H16E	0.2292	0.0250	0.1695	0.054*
H16F	0.1930	0.0421	0.2527	0.054*
H16G	0.2670	0.1045	0.2173	0.054*
Fe2	0.75223 (4)	0.00501 (4)	0.25002 (4)	0.0207 (2)
N211	0.8752 (3)	−0.0108 (3)	0.2731 (3)	0.0200 (5)
N212	0.9313 (3)	0.0170 (3)	0.2186 (3)	0.0240 (6)
N213	1.0048 (3)	−0.0059 (3)	0.2481 (3)	0.0294 (6)
N214	0.9978 (3)	−0.0490 (3)	0.3218 (3)	0.0251 (6)
C211	0.9179 (3)	−0.0543 (3)	0.3351 (4)	0.0208 (6)
H211	0.8949	−0.0846	0.3817	0.025*
C212	1.0699 (3)	−0.0843 (4)	0.3746 (4)	0.0304 (7)
H21C	1.0513	−0.1102	0.4281	0.036*
H21D	1.1136	−0.0382	0.3867	0.036*
C213	1.1074 (4)	−0.1501 (4)	0.3334 (4)	0.0318 (8)
H21A	1.1553	−0.1716	0.3709	0.038*
H21B	1.1292	−0.1233	0.2817	0.038*
C214	1.0432 (4)	−0.2246 (4)	0.3125 (5)	0.0460 (10)
H21E	1.0693	−0.2635	0.2833	0.069*
H21F	0.9947	−0.2035	0.2771	0.069*
H21G	1.0248	−0.2542	0.3640	0.069*
N221	0.7636 (3)	0.0278 (3)	0.1295 (3)	0.0231 (6)
N222	0.7393 (3)	−0.0316 (3)	0.0726 (3)	0.0294 (6)
N223	0.7565 (3)	0.0013 (3)	−0.0004 (3)	0.0296 (6)
N224	0.7934 (3)	0.0804 (3)	0.0082 (3)	0.0236 (6)
C221	0.7964 (3)	0.0956 (3)	0.0858 (3)	0.0187 (6)
H221	0.8185	0.1467	0.1074	0.022*
C222	0.8224 (4)	0.1345 (4)	−0.0640 (4)	0.0287 (7)
H22A	0.8281	0.1940	−0.0516	0.034*
H22B	0.7796	0.1292	−0.1124	0.034*
C223	0.9051 (4)	0.1124 (4)	−0.0862 (4)	0.0319 (8)
H22C	0.9215	0.1519	−0.1339	0.038*
H22D	0.8973	0.0551	−0.1046	0.038*
C224	0.9778 (4)	0.1151 (4)	−0.0154 (4)	0.0385 (8)
H22E	1.0289	0.1003	−0.0352	0.058*
H22F	0.9633	0.0748	0.0315	0.058*
H22G	0.9872	0.1719	0.0025	0.058*
N231	0.7786 (3)	0.1274 (3)	0.2619 (3)	0.0197 (5)
N232	0.7256 (3)	0.1895 (3)	0.2266 (3)	0.0267 (6)
N233	0.7609 (3)	0.2626 (3)	0.2434 (3)	0.0245 (6)
N234	0.8353 (3)	0.2502 (3)	0.2884 (3)	0.0201 (5)
C231	0.8459 (3)	0.1686 (3)	0.2994 (3)	0.0204 (6)
H231	0.8932	0.1437	0.3289	0.025*
C232	0.8928 (4)	0.3237 (3)	0.3175 (4)	0.0266 (7)
H23A	0.9470	0.3033	0.3426	0.032*
H23B	0.9039	0.3644	0.2689	0.032*
C233	0.8572 (4)	0.3677 (4)	0.3791 (4)	0.0316 (8)
H23C	0.8054	0.3921	0.3524	0.038*
H23D	0.8978	0.4147	0.3961	0.038*
C234	0.8368 (4)	0.3104 (4)	0.4563 (4)	0.0446 (9)
H23E	0.8175	0.3437	0.4961	0.067*
H23F	0.8871	0.2838	0.4817	0.067*
H23G	0.7925	0.2668	0.4408	0.067*
N241	0.6289 (3)	0.0198 (3)	0.2265 (3)	0.0219 (5)
N242	0.5729 (3)	−0.0041 (3)	0.2819 (3)	0.0271 (6)
N243	0.5003 (3)	0.0166 (3)	0.2481 (3)	0.0304 (6)
N244	0.5064 (3)	0.0520 (3)	0.1711 (3)	0.0247 (6)
C241	0.5854 (3)	0.0562 (3)	0.1590 (4)	0.0223 (7)
H241	0.6083	0.0811	0.1101	0.027*
C242	0.4351 (3)	0.0849 (4)	0.1146 (4)	0.0304 (7)
H24A	0.3829	0.0500	0.1263	0.036*
H24B	0.4443	0.0795	0.0565	0.036*
C243	0.4238 (4)	0.1760 (4)	0.1229 (5)	0.0373 (8)
H24C	0.4775	0.2106	0.1173	0.045*
H24D	0.4071	0.1809	0.1786	0.045*
C244	0.3562 (4)	0.2086 (4)	0.0558 (5)	0.0440 (9)
H24E	0.3522	0.2686	0.0593	0.066*
H24F	0.3020	0.1773	0.0643	0.066*
H24G	0.3712	0.2006	0.0009	0.066*
N251	0.7423 (3)	−0.0187 (3)	0.3713 (3)	0.0234 (6)
N252	0.7757 (3)	0.0366 (3)	0.4294 (3)	0.0272 (6)
N253	0.7211 (3)	−0.0749 (3)	0.4929 (3)	0.0273 (9)
N254	0.7616 (3)	0.0019 (3)	0.5029 (3)	0.0234 (9)
C251	0.7083 (3)	−0.0870 (3)	0.4136 (4)	0.0196 (6)
H251	0.6801	−0.1354	0.3908	0.024*
C252	0.6991 (4)	−0.1331 (4)	0.5655 (4)	0.0262 (7)
H25C	0.7484	−0.1348	0.6079	0.031*
H25D	0.6855	−0.1905	0.5482	0.031*
C253	0.6257 (4)	−0.1081 (4)	0.6038 (4)	0.0291 (7)
H25A	0.6419	−0.0539	0.6276	0.035*
H25B	0.6122	−0.1511	0.6498	0.035*
C254	0.5470 (4)	−0.0989 (5)	0.5411 (5)	0.0432 (9)
H25E	0.5011	−0.0838	0.5694	0.065*
H25F	0.5306	−0.1524	0.5174	0.065*
H25G	0.5593	−0.0547	0.4966	0.065*
N261	0.7283 (3)	−0.1172 (3)	0.2384 (3)	0.0180 (5)
N262	0.7809 (3)	−0.1776 (3)	0.2749 (3)	0.0298 (6)
N263	0.7481 (3)	−0.2518 (3)	0.2615 (3)	0.0284 (6)
N264	0.6730 (3)	−0.2420 (3)	0.2148 (3)	0.0218 (5)
C261	0.6596 (3)	−0.1614 (3)	0.2030 (3)	0.0208 (6)
H261	0.6106	−0.1384	0.1749	0.025*
C262	0.6127 (3)	−0.3168 (3)	0.1944 (4)	0.0286 (7)
H26A	0.5943	−0.3465	0.2466	0.034*
H26B	0.5625	−0.2966	0.1599	0.034*
C263	0.6499 (3)	−0.3774 (3)	0.1493 (4)	0.0262 (7)
H26C	0.6776	−0.3455	0.1031	0.031*
H26D	0.6039	−0.4157	0.1247	0.031*
C264	0.7132 (4)	−0.4303 (4)	0.2026 (4)	0.0361 (8)
H26E	0.7318	−0.4706	0.1692	0.054*
H26F	0.6870	−0.4609	0.2496	0.054*
H26G	0.7615	−0.3935	0.2233	0.054*
B100	0.0776 (4)	0.1732 (4)	0.4294 (4)	0.0203 (6)
F101	0.12768 (19)	0.1695 (2)	0.5044 (2)	0.0397 (10)
F102	−0.0075 (2)	0.1807 (3)	0.4487 (3)	0.0751 (15)
F103	0.0835 (4)	0.1084 (2)	0.3905 (3)	0.0801 (17)
F104	0.1004 (2)	0.24742 (19)	0.3812 (2)	0.0352 (10)
B200	0.4322 (4)	0.3203 (4)	0.5669 (4)	0.0203 (6)
F201	0.3748 (2)	0.3334 (3)	0.4957 (3)	0.0562 (14)
F202	0.4015 (2)	0.2522 (2)	0.6186 (2)	0.0393 (11)
F203	0.5044 (2)	0.3163 (4)	0.5495 (3)	0.090 (2)
F204	0.4335 (5)	0.3897 (3)	0.6122 (3)	0.143 (3)
B300	−0.0854 (4)	0.3406 (4)	0.0857 (4)	0.0203 (6)
F301	0.0027 (2)	0.3665 (3)	0.0762 (2)	0.0463 (12)
F302	−0.1223 (2)	0.39330 (19)	0.1186 (2)	0.0382 (10)
F303	−0.0837 (2)	0.2587 (2)	0.1272 (2)	0.0372 (11)
F304	−0.1216 (2)	0.3284 (2)	0.0011 (2)	0.0390 (11)
B400	0.4249 (4)	0.8324 (4)	0.0760 (4)	0.0203 (6)
F401	0.5044 (2)	0.8663 (3)	0.0775 (3)	0.0569 (14)
F402	0.4134 (2)	0.7592 (2)	0.1293 (2)	0.0353 (10)
F403	0.3795 (3)	0.8916 (3)	0.1160 (3)	0.0534 (13)
F404	0.3790 (2)	0.8316 (3)	0.0010 (2)	0.0392 (11)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Fe1	0.0167 (4)	0.0180 (4)	0.0180 (5)	−0.0052 (4)	−0.0012 (4)	−0.0059 (4)
N111	0.0211 (10)	0.0206 (10)	0.0178 (10)	−0.0108 (9)	0.0052 (9)	−0.0074 (9)
N112	0.0171 (10)	0.0251 (11)	0.0295 (12)	−0.0041 (9)	0.0049 (10)	−0.0031 (10)
N113	0.0218 (11)	0.0314 (12)	0.0329 (13)	−0.0044 (10)	0.0039 (10)	0.0009 (11)
N114	0.0163 (10)	0.0278 (11)	0.0269 (12)	−0.0105 (9)	−0.0034 (9)	−0.0017 (10)
C111	0.0175 (12)	0.0234 (12)	0.0214 (13)	−0.0019 (11)	−0.0017 (11)	−0.0089 (11)
C112	0.0158 (12)	0.0375 (14)	0.0324 (15)	−0.0109 (12)	−0.0084 (12)	−0.0031 (13)
C113	0.0238 (13)	0.0285 (14)	0.0435 (17)	0.0001 (12)	0.0016 (13)	−0.0101 (13)
C114	0.0464 (18)	0.0329 (15)	0.057 (2)	−0.0064 (15)	−0.0017 (17)	−0.0127 (15)
N121	0.0216 (10)	0.0195 (10)	0.0271 (12)	−0.0052 (9)	0.0002 (10)	−0.0065 (9)
N122	0.0371 (12)	0.0236 (11)	0.0255 (12)	−0.0080 (10)	0.0029 (11)	−0.0036 (10)
N123	0.0399 (13)	0.0219 (10)	0.0255 (12)	−0.0120 (10)	0.0043 (11)	−0.0074 (10)
N124	0.0252 (11)	0.0185 (10)	0.0262 (12)	−0.0077 (9)	0.0023 (10)	−0.0073 (9)
C121	0.0133 (11)	0.0200 (11)	0.0213 (13)	−0.0096 (10)	−0.0033 (10)	−0.0109 (10)
C122	0.0365 (14)	0.0265 (13)	0.0210 (14)	−0.0110 (12)	0.0038 (12)	−0.0038 (11)
C123	0.0379 (15)	0.0257 (13)	0.0323 (15)	−0.0099 (13)	0.0079 (13)	−0.0106 (12)
C124	0.0256 (14)	0.0454 (17)	0.0429 (18)	−0.0047 (13)	−0.0009 (14)	−0.0097 (15)
N131	0.0233 (10)	0.0274 (11)	0.0093 (9)	0.0035 (9)	0.0040 (9)	−0.0020 (9)
N132	0.0268 (11)	0.0227 (10)	0.0281 (12)	−0.0075 (9)	−0.0027 (10)	−0.0067 (10)
N133	0.0210 (10)	0.0219 (10)	0.0287 (12)	−0.0049 (9)	−0.0013 (10)	−0.0042 (10)
N134	0.0232 (10)	0.0157 (9)	0.0186 (10)	−0.0095 (9)	−0.0016 (9)	−0.0027 (8)
C131	0.0167 (11)	0.0255 (12)	0.0194 (13)	−0.0064 (10)	0.0068 (10)	−0.0056 (11)
C132	0.0251 (13)	0.0127 (11)	0.0384 (15)	−0.0103 (11)	−0.0059 (12)	−0.0072 (11)
C133	0.0258 (14)	0.0221 (12)	0.0489 (18)	−0.0005 (12)	−0.0014 (14)	−0.0200 (13)
C134	0.0398 (16)	0.0469 (17)	0.0489 (19)	−0.0126 (15)	0.0057 (15)	−0.0260 (15)
N141	0.0199 (10)	0.0246 (10)	0.0205 (11)	−0.0099 (9)	0.0049 (9)	−0.0067 (9)
N142	0.0179 (10)	0.0318 (11)	0.0290 (12)	−0.0051 (10)	0.0044 (10)	0.0042 (10)
N143	0.0215 (11)	0.0352 (12)	0.0324 (13)	−0.0031 (10)	0.0039 (10)	0.0025 (11)
N144	0.0163 (10)	0.0269 (11)	0.0265 (12)	−0.0090 (9)	−0.0032 (9)	0.0013 (10)
C141	0.0197 (12)	0.0211 (12)	0.0243 (14)	−0.0040 (11)	−0.0006 (11)	−0.0024 (11)
C142	0.0203 (12)	0.0352 (14)	0.0312 (15)	−0.0125 (12)	−0.0045 (12)	−0.0046 (12)
C143	0.0294 (14)	0.0293 (14)	0.0497 (18)	−0.0089 (13)	−0.0036 (14)	−0.0068 (14)
C144	0.0317 (15)	0.0402 (16)	0.054 (2)	−0.0071 (14)	−0.0049 (15)	0.0010 (16)
N151	0.0175 (10)	0.0213 (10)	0.0307 (12)	−0.0058 (9)	−0.0005 (9)	−0.0102 (9)
N152	0.0287 (11)	0.0218 (10)	0.0281 (12)	−0.0093 (9)	−0.0006 (10)	−0.0043 (10)
N153	0.0306 (16)	0.0250 (15)	0.0232 (17)	−0.0093 (14)	0.0013 (15)	−0.0012 (14)
N154	0.0205 (16)	0.0192 (15)	0.0291 (19)	−0.0104 (14)	0.0018 (15)	−0.0081 (15)
C151	0.0148 (11)	0.0163 (11)	0.0266 (13)	−0.0053 (10)	0.0002 (11)	−0.0053 (11)
C152	0.0322 (14)	0.0220 (12)	0.0221 (13)	−0.0060 (11)	0.0027 (12)	−0.0003 (11)
C153	0.0300 (14)	0.0233 (13)	0.0364 (16)	−0.0021 (12)	0.0110 (13)	−0.0093 (12)
C154	0.0247 (14)	0.0448 (17)	0.059 (2)	0.0026 (14)	0.0040 (15)	−0.0021 (17)
N161	0.0200 (10)	0.0269 (10)	0.0076 (9)	0.0024 (9)	0.0007 (8)	−0.0049 (9)
N162	0.0280 (11)	0.0255 (11)	0.0298 (12)	−0.0075 (10)	−0.0112 (10)	0.0001 (10)
N163	0.0254 (11)	0.0227 (10)	0.0323 (13)	−0.0099 (9)	−0.0059 (10)	−0.0025 (10)
N164	0.0218 (10)	0.0169 (9)	0.0232 (11)	−0.0116 (9)	−0.0010 (9)	−0.0021 (9)
C161	0.0166 (11)	0.0233 (12)	0.0235 (13)	−0.0067 (10)	0.0073 (11)	−0.0087 (11)
C162	0.0191 (12)	0.0230 (12)	0.0390 (16)	−0.0154 (11)	−0.0023 (12)	−0.0033 (12)
C163	0.0224 (12)	0.0248 (12)	0.0317 (15)	−0.0079 (11)	0.0021 (12)	−0.0135 (12)
C164	0.0292 (14)	0.0350 (14)	0.0438 (17)	−0.0084 (13)	0.0007 (14)	−0.0156 (14)
Fe2	0.0168 (5)	0.0231 (5)	0.0189 (5)	−0.0109 (4)	−0.0014 (4)	−0.0020 (4)
N211	0.0211 (10)	0.0206 (10)	0.0178 (10)	−0.0108 (9)	0.0052 (9)	−0.0074 (9)
N212	0.0171 (10)	0.0251 (11)	0.0295 (12)	−0.0041 (9)	0.0049 (10)	−0.0031 (10)
N213	0.0218 (11)	0.0314 (12)	0.0329 (13)	−0.0044 (10)	0.0039 (10)	0.0009 (11)
N214	0.0163 (10)	0.0278 (11)	0.0269 (12)	−0.0105 (9)	−0.0034 (9)	−0.0017 (10)
C211	0.0175 (12)	0.0234 (12)	0.0214 (13)	−0.0019 (11)	−0.0017 (11)	−0.0089 (11)
C212	0.0158 (12)	0.0375 (14)	0.0324 (15)	−0.0109 (12)	−0.0084 (12)	−0.0031 (13)
C213	0.0238 (13)	0.0285 (14)	0.0435 (17)	0.0001 (12)	0.0016 (13)	−0.0101 (13)
C214	0.0464 (18)	0.0329 (15)	0.057 (2)	−0.0064 (15)	−0.0017 (17)	−0.0127 (15)
N221	0.0216 (10)	0.0195 (10)	0.0271 (12)	−0.0052 (9)	0.0002 (10)	−0.0065 (9)
N222	0.0371 (12)	0.0236 (11)	0.0255 (12)	−0.0080 (10)	0.0029 (11)	−0.0036 (10)
N223	0.0399 (13)	0.0219 (10)	0.0255 (12)	−0.0120 (10)	0.0043 (11)	−0.0074 (10)
N224	0.0252 (11)	0.0185 (10)	0.0262 (12)	−0.0077 (9)	0.0023 (10)	−0.0073 (9)
C221	0.0133 (11)	0.0200 (11)	0.0213 (13)	−0.0096 (10)	−0.0033 (10)	−0.0109 (10)
C222	0.0365 (14)	0.0265 (13)	0.0210 (14)	−0.0110 (12)	0.0038 (12)	−0.0038 (11)
C223	0.0379 (15)	0.0257 (13)	0.0323 (15)	−0.0099 (13)	0.0079 (13)	−0.0106 (12)
C224	0.0256 (14)	0.0454 (17)	0.0429 (18)	−0.0047 (13)	−0.0009 (14)	−0.0097 (15)
N231	0.0233 (10)	0.0274 (11)	0.0093 (9)	0.0035 (9)	0.0040 (9)	−0.0020 (9)
N232	0.0268 (11)	0.0227 (10)	0.0281 (12)	−0.0075 (9)	−0.0027 (10)	−0.0067 (10)
N233	0.0210 (10)	0.0219 (10)	0.0287 (12)	−0.0049 (9)	−0.0013 (10)	−0.0042 (10)
N234	0.0232 (10)	0.0157 (9)	0.0186 (10)	−0.0095 (9)	−0.0016 (9)	−0.0027 (8)
C231	0.0167 (11)	0.0255 (12)	0.0194 (13)	−0.0064 (10)	0.0068 (10)	−0.0056 (11)
C232	0.0251 (13)	0.0127 (11)	0.0384 (15)	−0.0103 (11)	−0.0059 (12)	−0.0072 (11)
C233	0.0258 (14)	0.0221 (12)	0.0489 (18)	−0.0005 (12)	−0.0014 (14)	−0.0200 (13)
C234	0.0398 (16)	0.0469 (17)	0.0489 (19)	−0.0126 (15)	0.0057 (15)	−0.0260 (15)
N241	0.0199 (10)	0.0246 (10)	0.0205 (11)	−0.0099 (9)	0.0049 (9)	−0.0067 (9)
N242	0.0179 (10)	0.0318 (11)	0.0290 (12)	−0.0051 (10)	0.0044 (10)	0.0042 (10)
N243	0.0215 (11)	0.0352 (12)	0.0324 (13)	−0.0031 (10)	0.0039 (10)	0.0025 (11)
N244	0.0163 (10)	0.0269 (11)	0.0265 (12)	−0.0090 (9)	−0.0032 (9)	0.0013 (10)
C241	0.0197 (12)	0.0211 (12)	0.0243 (14)	−0.0040 (11)	−0.0006 (11)	−0.0024 (11)
C242	0.0203 (12)	0.0352 (14)	0.0312 (15)	−0.0125 (12)	−0.0045 (12)	−0.0046 (12)
C243	0.0294 (14)	0.0293 (14)	0.0497 (18)	−0.0089 (13)	−0.0036 (14)	−0.0068 (14)
C244	0.0317 (15)	0.0402 (16)	0.054 (2)	−0.0071 (14)	−0.0049 (15)	0.0010 (16)
N251	0.0175 (10)	0.0213 (10)	0.0307 (12)	−0.0058 (9)	−0.0005 (9)	−0.0102 (9)
N252	0.0287 (11)	0.0218 (10)	0.0281 (12)	−0.0093 (9)	−0.0006 (10)	−0.0043 (10)
N253	0.0306 (16)	0.0250 (15)	0.0232 (17)	−0.0093 (14)	0.0013 (15)	−0.0012 (14)
N254	0.0205 (16)	0.0192 (15)	0.0291 (19)	−0.0104 (14)	0.0018 (15)	−0.0081 (15)
C251	0.0148 (11)	0.0163 (11)	0.0266 (13)	−0.0053 (10)	0.0002 (11)	−0.0053 (11)
C252	0.0322 (14)	0.0220 (12)	0.0221 (13)	−0.0060 (11)	0.0027 (12)	−0.0003 (11)
C253	0.0300 (14)	0.0233 (13)	0.0364 (16)	−0.0021 (12)	0.0110 (13)	−0.0093 (12)
C254	0.0247 (14)	0.0448 (17)	0.059 (2)	0.0026 (14)	0.0040 (15)	−0.0021 (17)
N261	0.0200 (10)	0.0269 (10)	0.0076 (9)	0.0024 (9)	0.0007 (8)	−0.0049 (9)
N262	0.0280 (11)	0.0255 (11)	0.0298 (12)	−0.0075 (10)	−0.0112 (10)	0.0001 (10)
N263	0.0254 (11)	0.0227 (10)	0.0323 (13)	−0.0099 (9)	−0.0059 (10)	−0.0025 (10)
N264	0.0218 (10)	0.0169 (9)	0.0232 (11)	−0.0116 (9)	−0.0010 (9)	−0.0021 (9)
C261	0.0166 (11)	0.0233 (12)	0.0235 (13)	−0.0067 (10)	0.0073 (11)	−0.0087 (11)
C262	0.0191 (12)	0.0230 (12)	0.0390 (16)	−0.0154 (11)	−0.0023 (12)	−0.0033 (12)
C263	0.0224 (12)	0.0248 (12)	0.0317 (15)	−0.0079 (11)	0.0021 (12)	−0.0135 (12)
C264	0.0292 (14)	0.0350 (14)	0.0438 (17)	−0.0084 (13)	0.0007 (14)	−0.0156 (14)
B100	0.0204 (13)	0.0253 (13)	0.0158 (12)	−0.0016 (12)	−0.0020 (12)	−0.0115 (12)
F101	0.0162 (14)	0.074 (2)	0.0245 (17)	−0.0117 (16)	0.0015 (14)	−0.0008 (18)
F102	0.038 (2)	0.099 (3)	0.071 (3)	−0.013 (2)	−0.007 (2)	0.041 (3)
F103	0.167 (5)	0.0258 (18)	0.048 (3)	0.018 (2)	−0.003 (3)	−0.0118 (19)
F104	0.0457 (19)	0.0268 (15)	0.0310 (18)	−0.0160 (15)	0.0014 (16)	−0.0137 (14)
B200	0.0204 (13)	0.0253 (13)	0.0158 (12)	−0.0016 (12)	−0.0020 (12)	−0.0115 (12)
F201	0.032 (2)	0.068 (3)	0.052 (3)	−0.007 (2)	−0.0196 (19)	0.027 (2)
F202	0.039 (2)	0.039 (2)	0.037 (2)	−0.0148 (17)	0.0077 (18)	0.0006 (18)
F203	0.0268 (19)	0.166 (5)	0.075 (3)	0.041 (3)	0.034 (2)	0.064 (3)
F204	0.326 (8)	0.041 (2)	0.057 (3)	−0.081 (3)	0.061 (4)	−0.022 (2)
B300	0.0204 (13)	0.0253 (13)	0.0158 (12)	−0.0016 (12)	−0.0020 (12)	−0.0115 (12)
F301	0.0168 (16)	0.068 (2)	0.051 (2)	−0.0063 (17)	0.0016 (16)	−0.006 (2)
F302	0.053 (2)	0.0216 (15)	0.046 (2)	0.0070 (16)	0.0033 (18)	−0.0250 (16)
F303	0.056 (2)	0.0163 (15)	0.041 (2)	0.0033 (16)	0.0031 (19)	−0.0118 (15)
F304	0.044 (2)	0.0360 (18)	0.029 (2)	−0.0180 (17)	−0.0124 (17)	−0.0040 (16)
B400	0.0204 (13)	0.0253 (13)	0.0158 (12)	−0.0016 (12)	−0.0020 (12)	−0.0115 (12)
F401	0.035 (2)	0.083 (3)	0.040 (2)	−0.024 (2)	0.0020 (19)	0.018 (2)
F402	0.040 (2)	0.041 (2)	0.0213 (19)	−0.0166 (17)	0.0066 (17)	−0.0028 (17)
F403	0.054 (2)	0.049 (2)	0.050 (3)	−0.008 (2)	0.001 (2)	0.009 (2)
F404	0.037 (2)	0.050 (2)	0.023 (2)	−0.0189 (19)	−0.0069 (18)	−0.0014 (18)

Geometric parameters (Å, º) top

Fe1—N151	1.971 (5)	N212—N213	1.296 (7)
Fe1—N121	1.979 (5)	N213—N214	1.328 (7)
Fe1—N131	1.987 (4)	N214—C211	1.324 (7)
Fe1—N161	1.991 (4)	N214—C212	1.483 (7)
Fe1—N111	2.009 (4)	C211—H211	0.9500
Fe1—N141	2.026 (4)	C212—C213	1.521 (10)
N111—N112	1.351 (6)	C212—H21C	0.9900
N111—C111	1.348 (7)	C212—H21D	0.9900
N112—N113	1.308 (6)	C213—C214	1.543 (9)
N113—N114	1.355 (7)	C213—H21A	0.9900
N114—C111	1.306 (7)	C213—H21B	0.9900
N114—C112	1.491 (7)	C214—H21E	0.9800
C111—H111	0.9500	C214—H21F	0.9800
C112—C113	1.525 (9)	C214—H21G	0.9800
C112—H11A	0.9900	N221—C221	1.331 (7)
C112—H11B	0.9900	N221—N222	1.399 (7)
C113—C114	1.530 (8)	N222—N223	1.297 (7)
C113—H11C	0.9900	N223—N224	1.362 (6)
C113—H11D	0.9900	N224—C221	1.310 (8)
C114—H11E	0.9800	N224—C222	1.477 (8)
C114—H11F	0.9800	C221—H221	0.9500
C114—H11G	0.9800	C222—C223	1.508 (9)
N121—C121	1.332 (6)	C222—H22A	0.9900
N121—N122	1.374 (6)	C222—H22B	0.9900
N122—N123	1.290 (7)	C223—C224	1.545 (9)
N123—N124	1.367 (6)	C223—H22C	0.9900
N124—C121	1.304 (7)	C223—H22D	0.9900
N124—C122	1.459 (7)	C224—H22E	0.9800
C121—H121	0.9500	C224—H22F	0.9800
C122—C123	1.553 (9)	C224—H22G	0.9800
C122—H12C	0.9900	N231—C231	1.333 (7)
C122—H12D	0.9900	N231—N232	1.405 (7)
C123—C124	1.536 (8)	N232—N233	1.296 (6)
C123—H12A	0.9900	N233—N234	1.350 (6)
C123—H12B	0.9900	N234—C231	1.326 (7)
C124—H12E	0.9800	N234—C232	1.511 (7)
C124—H12F	0.9800	C231—H231	0.9500
C124—H12G	0.9800	C232—C233	1.489 (10)
N131—C131	1.359 (6)	C232—H23A	0.9900
N131—N132	1.365 (6)	C232—H23B	0.9900
N132—N133	1.310 (6)	C233—C234	1.523 (10)
N133—N134	1.354 (6)	C233—H23C	0.9900
N134—C131	1.316 (7)	C233—H23D	0.9900
N134—C132	1.506 (6)	C234—H23E	0.9800
C131—H131	0.9500	C234—H23F	0.9800
C132—C133	1.452 (9)	C234—H23G	0.9800
C132—H13A	0.9900	N241—C241	1.341 (7)
C132—H13B	0.9900	N241—N242	1.353 (7)
C133—C134	1.523 (9)	N242—N243	1.290 (7)
C133—H13C	0.9900	N243—N244	1.330 (7)
C133—H13D	0.9900	N244—C241	1.306 (7)
C134—H13E	0.9800	N244—C242	1.486 (7)
C134—H13F	0.9800	C241—H241	0.9500
C134—H13G	0.9800	C242—C243	1.513 (9)
N141—C141	1.329 (7)	C242—H24A	0.9900
N141—N142	1.363 (6)	C242—H24B	0.9900
N142—N143	1.318 (6)	C243—C244	1.536 (9)
N143—N144	1.360 (7)	C243—H24C	0.9900
N144—C141	1.328 (7)	C243—H24D	0.9900
N144—C142	1.474 (7)	C244—H24E	0.9800
C141—H141	0.9500	C244—H24F	0.9800
C142—C143	1.543 (8)	C244—H24G	0.9800
C142—H14C	0.9900	N251—C251	1.334 (7)
C142—H14D	0.9900	N251—N252	1.395 (7)
C143—C144	1.545 (9)	N252—N254	1.300 (7)
C143—H14E	0.9900	N253—C251	1.319 (8)
C143—H14F	0.9900	N253—N254	1.353 (6)
C144—H14G	0.9800	N253—C252	1.479 (7)
C144—H14H	0.9800	C251—H251	0.9500
C144—H14I	0.9800	C252—C253	1.510 (9)
N151—C151	1.349 (6)	C252—H25C	0.9900
N151—N152	1.384 (6)	C252—H25D	0.9900
N152—N153	1.279 (6)	C253—C254	1.540 (9)
N153—N154	1.360 (6)	C253—H25A	0.9900
N154—C151	1.306 (7)	C253—H25B	0.9900
N154—C152	1.461 (7)	C254—H25E	0.9800
C151—H151	0.9500	C254—H25F	0.9800
C152—C153	1.503 (8)	C254—H25G	0.9800
C152—H15A	0.9900	N261—C261	1.359 (7)
C152—H15B	0.9900	N261—N262	1.387 (7)
C153—C154	1.544 (8)	N262—N263	1.284 (7)
C153—H15C	0.9900	N263—N264	1.364 (7)
C153—H15D	0.9900	N264—C261	1.322 (7)
C154—H15E	0.9800	N264—C262	1.510 (7)
C154—H15F	0.9800	C261—H261	0.9500
C154—H15G	0.9800	C262—C263	1.492 (9)
N161—C161	1.353 (6)	C262—H26A	0.9900
N161—N162	1.359 (6)	C262—H26B	0.9900
N162—N163	1.312 (6)	C263—C264	1.520 (9)
N163—N164	1.352 (6)	C263—H26C	0.9900
N164—C161	1.323 (7)	C263—H26D	0.9900
N164—C162	1.505 (6)	C264—H26E	0.9800
C161—H161	0.9500	C264—H26F	0.9800
C162—C163	1.482 (8)	C264—H26G	0.9800
C162—H16A	0.9900	B100—F103	1.295 (8)
C162—H16B	0.9900	B100—F101	1.382 (7)
C163—C164	1.572 (8)	B100—F104	1.395 (7)
C163—H16C	0.9900	B100—F102	1.463 (8)
C163—H16D	0.9900	B200—F203	1.240 (8)
C164—H16E	0.9800	B200—F204	1.401 (8)
C164—H16F	0.9800	B200—F202	1.392 (7)
C164—H16G	0.9800	B200—F201	1.407 (8)
Fe2—N221	1.987 (5)	B300—F302	1.278 (8)
Fe2—N261	1.986 (5)	B300—F303	1.411 (7)
Fe2—N231	1.994 (5)	B300—F304	1.460 (7)
Fe2—N251	1.996 (5)	B300—F301	1.461 (7)
Fe2—N211	2.009 (5)	B400—F401	1.340 (8)
Fe2—N241	2.011 (5)	B400—F404	1.353 (8)
N211—C211	1.324 (7)	B400—F402	1.392 (8)
N211—N212	1.354 (7)	B400—F403	1.501 (9)

N151—Fe1—N121	178.94 (13)	N231—Fe2—N241	91.29 (13)
N151—Fe1—N131	90.52 (12)	N251—Fe2—N241	91.00 (14)
N121—Fe1—N131	89.49 (12)	N211—Fe2—N241	179.46 (14)
N151—Fe1—N161	88.85 (12)	C211—N211—N212	105.2 (5)
N121—Fe1—N161	91.13 (12)	C211—N211—Fe2	131.1 (4)
N131—Fe1—N161	179.23 (12)	N212—N211—Fe2	123.4 (3)
N151—Fe1—N111	89.56 (12)	N213—N212—N211	109.9 (5)
N121—Fe1—N111	89.38 (13)	N212—N213—N214	107.7 (5)
N131—Fe1—N111	89.81 (12)	C211—N214—N213	107.8 (5)
N161—Fe1—N111	89.74 (12)	C211—N214—C212	129.3 (5)
N151—Fe1—N141	91.00 (12)	N213—N214—C212	122.9 (5)
N121—Fe1—N141	90.06 (13)	N211—C211—N214	109.3 (5)
N131—Fe1—N141	89.79 (12)	N211—C211—H211	125.3
N161—Fe1—N141	90.68 (12)	N214—C211—H211	125.3
N111—Fe1—N141	179.32 (13)	N214—C212—C213	112.1 (5)
N112—N111—C111	106.4 (4)	N214—C212—H21C	109.2
N112—N111—Fe1	123.7 (3)	C213—C212—H21C	109.2
C111—N111—Fe1	129.9 (4)	N214—C212—H21D	109.2
N113—N112—N111	109.1 (4)	C213—C212—H21D	109.2
N112—N113—N114	107.4 (4)	H21C—C212—H21D	107.9
C111—N114—N113	108.5 (4)	C212—C213—C214	112.5 (5)
C111—N114—C112	130.2 (5)	C212—C213—H21A	109.1
N113—N114—C112	121.3 (4)	C214—C213—H21A	109.1
N114—C111—N111	108.6 (5)	C212—C213—H21B	109.1
N114—C111—H111	125.7	C214—C213—H21B	109.1
N111—C111—H111	125.7	H21A—C213—H21B	107.8
N114—C112—C113	112.6 (5)	C213—C214—H21E	109.5
N114—C112—H11A	109.1	C213—C214—H21F	109.5
C113—C112—H11A	109.1	H21E—C214—H21F	109.5
N114—C112—H11B	109.1	C213—C214—H21G	109.5
C113—C112—H11B	109.1	H21E—C214—H21G	109.5
H11A—C112—H11B	107.8	H21F—C214—H21G	109.5
C112—C113—C114	113.0 (5)	C221—N221—N222	105.6 (5)
C112—C113—H11C	109.0	C221—N221—Fe2	130.8 (4)
C114—C113—H11C	109.0	N222—N221—Fe2	123.5 (3)
C112—C113—H11D	109.0	N223—N222—N221	108.8 (4)
C114—C113—H11D	109.0	N222—N223—N224	107.2 (5)
H11C—C113—H11D	107.8	C221—N224—N223	109.2 (5)
C113—C114—H11E	109.5	C221—N224—C222	130.0 (5)
C113—C114—H11F	109.5	N223—N224—C222	120.8 (5)
H11E—C114—H11F	109.5	N224—C221—N221	109.1 (5)
C113—C114—H11G	109.5	N224—C221—H221	125.4
H11E—C114—H11G	109.5	N221—C221—H221	125.4
H11F—C114—H11G	109.5	N224—C222—C223	112.9 (5)
C121—N121—N122	104.5 (4)	N224—C222—H22A	109.0
C121—N121—Fe1	130.7 (4)	C223—C222—H22A	109.0
N122—N121—Fe1	124.7 (3)	N224—C222—H22B	109.0
N123—N122—N121	111.4 (4)	C223—C222—H22B	109.0
N122—N123—N124	105.3 (4)	H22A—C222—H22B	107.8
C121—N124—N123	109.4 (4)	C222—C223—C224	114.9 (6)
C121—N124—C122	128.9 (4)	C222—C223—H22C	108.5
N123—N124—C122	121.7 (5)	C224—C223—H22C	108.5
N124—C121—N121	109.4 (4)	C222—C223—H22D	108.5
N124—C121—H121	125.3	C224—C223—H22D	108.5
N121—C121—H121	125.3	H22C—C223—H22D	107.5
N124—C122—C123	112.7 (5)	C223—C224—H22E	109.5
N124—C122—H12C	109.1	C223—C224—H22F	109.5
C123—C122—H12C	109.1	H22E—C224—H22F	109.5
N124—C122—H12D	109.1	C223—C224—H22G	109.5
C123—C122—H12D	109.1	H22E—C224—H22G	109.5
H12C—C122—H12D	107.8	H22F—C224—H22G	109.5
C124—C123—C122	112.8 (5)	C231—N231—N232	105.8 (4)
C124—C123—H12A	109.0	C231—N231—Fe2	130.6 (4)
C122—C123—H12A	109.0	N232—N231—Fe2	123.6 (3)
C124—C123—H12B	109.0	N233—N232—N231	108.9 (4)
C122—C123—H12B	109.0	N232—N233—N234	107.3 (4)
H12A—C123—H12B	107.8	C231—N234—N233	109.7 (4)
C123—C124—H12E	109.5	C231—N234—C232	129.6 (5)
C123—C124—H12F	109.5	N233—N234—C232	120.6 (4)
H12E—C124—H12F	109.5	N234—C231—N231	108.2 (5)
C123—C124—H12G	109.5	N234—C231—H231	125.9
H12E—C124—H12G	109.5	N231—C231—H231	125.9
H12F—C124—H12G	109.5	C233—C232—N234	112.8 (5)
C131—N131—N132	104.5 (4)	C233—C232—H23A	109.0
C131—N131—Fe1	130.9 (4)	N234—C232—H23A	109.0
N132—N131—Fe1	124.6 (3)	C233—C232—H23B	109.0
N133—N132—N131	111.7 (4)	N234—C232—H23B	109.0
N132—N133—N134	105.1 (4)	H23A—C232—H23B	107.8
C131—N134—N133	110.3 (4)	C232—C233—C234	113.4 (5)
C131—N134—C132	128.5 (4)	C232—C233—H23C	108.9
N133—N134—C132	120.9 (4)	C234—C233—H23C	108.9
N134—C131—N131	108.3 (4)	C232—C233—H23D	108.9
N134—C131—H131	125.8	C234—C233—H23D	108.9
N131—C131—H131	125.8	H23C—C233—H23D	107.7
C133—C132—N134	110.8 (4)	C233—C234—H23E	109.5
C133—C132—H13A	109.5	C233—C234—H23F	109.5
N134—C132—H13A	109.5	H23E—C234—H23F	109.5
C133—C132—H13B	109.5	C233—C234—H23G	109.5
N134—C132—H13B	109.5	H23E—C234—H23G	109.5
H13A—C132—H13B	108.1	H23F—C234—H23G	109.5
C132—C133—C134	113.2 (5)	C241—N241—N242	105.8 (5)
C132—C133—H13C	108.9	C241—N241—Fe2	130.2 (4)
C134—C133—H13C	108.9	N242—N241—Fe2	123.9 (4)
C132—C133—H13D	108.9	N243—N242—N241	108.1 (5)
C134—C133—H13D	108.9	N242—N243—N244	109.7 (5)
H13C—C133—H13D	107.8	C241—N244—N243	107.1 (5)
C133—C134—H13E	109.5	C241—N244—C242	128.6 (5)
C133—C134—H13F	109.5	N243—N244—C242	124.2 (5)
H13E—C134—H13F	109.5	N244—C241—N241	109.2 (5)
C133—C134—H13G	109.5	N244—C241—H241	125.4
H13E—C134—H13G	109.5	N241—C241—H241	125.4
H13F—C134—H13G	109.5	N244—C242—C243	113.2 (5)
C141—N141—N142	107.5 (4)	N244—C242—H24A	108.9
C141—N141—Fe1	128.6 (4)	C243—C242—H24A	108.9
N142—N141—Fe1	123.9 (3)	N244—C242—H24B	108.9
N143—N142—N141	109.0 (4)	C243—C242—H24B	108.9
N142—N143—N144	106.5 (4)	H24A—C242—H24B	107.7
C141—N144—N143	109.2 (4)	C242—C243—C244	110.2 (6)
C141—N144—C142	128.4 (5)	C242—C243—H24C	109.6
N143—N144—C142	122.4 (4)	C244—C243—H24C	109.6
N141—C141—N144	107.8 (5)	C242—C243—H24D	109.6
N141—C141—H141	126.1	C244—C243—H24D	109.6
N144—C141—H141	126.1	H24C—C243—H24D	108.1
N144—C142—C143	111.4 (5)	C243—C244—H24E	109.5
N144—C142—H14C	109.4	C243—C244—H24F	109.5
C143—C142—H14C	109.4	H24E—C244—H24F	109.5
N144—C142—H14D	109.4	C243—C244—H24G	109.5
C143—C142—H14D	109.4	H24E—C244—H24G	109.5
H14C—C142—H14D	108.0	H24F—C244—H24G	109.5
C142—C143—C144	111.1 (5)	C251—N251—N252	106.8 (5)
C142—C143—H14E	109.4	C251—N251—Fe2	129.8 (4)
C144—C143—H14E	109.4	N252—N251—Fe2	123.3 (3)
C142—C143—H14F	109.4	N254—N252—N251	108.5 (4)
C144—C143—H14F	109.4	C251—N253—N254	110.5 (5)
H14E—C143—H14F	108.0	C251—N253—C252	128.7 (5)
C143—C144—H14G	109.5	N254—N253—C252	120.8 (5)
C143—C144—H14H	109.5	N252—N254—N253	106.9 (5)
H14G—C144—H14H	109.5	N253—C251—N251	107.3 (5)
C143—C144—H14I	109.5	N253—C251—H251	126.4
H14G—C144—H14I	109.5	N251—C251—H251	126.4
H14H—C144—H14I	109.5	N253—C252—C253	113.0 (5)
C151—N151—N152	103.5 (4)	N253—C252—H25C	109.0
C151—N151—Fe1	130.7 (4)	C253—C252—H25C	109.0
N152—N151—Fe1	125.7 (3)	N253—C252—H25D	109.0
N153—N152—N151	111.0 (4)	C253—C252—H25D	109.0
N152—N153—N154	107.1 (4)	H25C—C252—H25D	107.8
C151—N154—N153	108.3 (4)	C252—C253—C254	112.9 (6)
C151—N154—C152	129.6 (4)	C252—C253—H25A	109.0
N153—N154—C152	122.0 (4)	C254—C253—H25A	109.0
N154—C151—N151	110.0 (4)	C252—C253—H25B	109.0
N154—C151—H151	125.0	C254—C253—H25B	109.0
N151—C151—H151	125.0	H25A—C253—H25B	107.8
N154—C152—C153	112.0 (5)	C253—C254—H25E	109.5
N154—C152—H15A	109.2	C253—C254—H25F	109.5
C153—C152—H15A	109.2	H25E—C254—H25F	109.5
N154—C152—H15B	109.2	C253—C254—H25G	109.5
C153—C152—H15B	109.2	H25E—C254—H25G	109.5
H15A—C152—H15B	107.9	H25F—C254—H25G	109.5
C152—C153—C154	113.2 (5)	C261—N261—N262	105.1 (4)
C152—C153—H15C	108.9	C261—N261—Fe2	131.1 (4)
C154—C153—H15C	108.9	N262—N261—Fe2	123.6 (3)
C152—C153—H15D	108.9	N263—N262—N261	110.7 (4)
C154—C153—H15D	108.9	N262—N263—N264	106.7 (5)
H15C—C153—H15D	107.7	C261—N264—N263	109.7 (4)
C153—C154—H15E	109.5	C261—N264—C262	128.1 (5)
C153—C154—H15F	109.5	N263—N264—C262	121.4 (4)
H15E—C154—H15F	109.5	N264—C261—N261	107.7 (5)
C153—C154—H15G	109.5	N264—C261—H261	126.1
H15E—C154—H15G	109.5	N261—C261—H261	126.1
H15F—C154—H15G	109.5	C263—C262—N264	113.0 (5)
C161—N161—N162	105.6 (4)	C263—C262—H26A	109.0
C161—N161—Fe1	131.0 (4)	N264—C262—H26A	109.0
N162—N161—Fe1	123.4 (3)	C263—C262—H26B	109.0
N163—N162—N161	110.8 (4)	N264—C262—H26B	109.0
N162—N163—N164	105.8 (4)	H26A—C262—H26B	107.8
C161—N164—N163	109.9 (4)	C262—C263—C264	114.7 (6)
C161—N164—C162	128.1 (4)	C262—C263—H26C	108.6
N163—N164—C162	121.4 (4)	C264—C263—H26C	108.6
N164—C161—N161	107.9 (4)	C262—C263—H26D	108.6
N164—C161—H161	126.0	C264—C263—H26D	108.6
N161—C161—H161	126.0	H26C—C263—H26D	107.6
C163—C162—N164	112.8 (4)	C263—C264—H26E	109.5
C163—C162—H16A	109.0	C263—C264—H26F	109.5
N164—C162—H16A	109.0	H26E—C264—H26F	109.5
C163—C162—H16B	109.0	C263—C264—H26G	109.5
N164—C162—H16B	109.0	H26E—C264—H26G	109.5
H16A—C162—H16B	107.8	H26F—C264—H26G	109.5
C162—C163—C164	115.2 (5)	F103—B100—F101	111.2 (5)
C162—C163—H16C	108.5	F103—B100—F104	110.5 (5)
C164—C163—H16C	108.5	F101—B100—F104	109.3 (4)
C162—C163—H16D	108.5	F103—B100—F102	113.3 (5)
C164—C163—H16D	108.5	F101—B100—F102	106.2 (5)
H16C—C163—H16D	107.5	F104—B100—F102	106.0 (5)
C163—C164—H16E	109.5	F203—B200—F204	107.7 (7)
C163—C164—H16F	109.5	F203—B200—F202	115.0 (6)
H16E—C164—H16F	109.5	F204—B200—F202	104.6 (5)
C163—C164—H16G	109.5	F203—B200—F201	112.2 (6)
H16E—C164—H16G	109.5	F204—B200—F201	107.2 (6)
H16F—C164—H16G	109.5	F202—B200—F201	109.5 (5)
N221—Fe2—N261	90.45 (13)	F302—B300—F303	116.8 (5)
N221—Fe2—N231	89.48 (13)	F302—B300—F304	112.9 (5)
N261—Fe2—N231	178.91 (13)	F303—B300—F304	104.8 (4)
N221—Fe2—N251	179.21 (14)	F302—B300—F301	114.1 (5)
N261—Fe2—N251	89.27 (13)	F303—B300—F301	103.7 (5)
N231—Fe2—N251	90.79 (13)	F304—B300—F301	103.1 (5)
N221—Fe2—N211	90.11 (14)	F401—B400—F404	117.2 (6)
N261—Fe2—N211	89.69 (13)	F401—B400—F402	114.8 (6)
N231—Fe2—N211	89.23 (13)	F404—B400—F402	114.7 (5)
N251—Fe2—N211	89.15 (13)	F401—B400—F403	105.7 (5)
N221—Fe2—N241	89.74 (14)	F404—B400—F403	100.8 (5)
N261—Fe2—N241	89.79 (13)	F402—B400—F403	100.5 (5)

N151—Fe1—N111—N112	−161.5 (4)	N221—Fe2—N211—C211	−154.6 (5)
N121—Fe1—N111—N112	18.5 (4)	N261—Fe2—N211—C211	−64.2 (5)
N131—Fe1—N111—N112	−70.9 (4)	N231—Fe2—N211—C211	115.9 (5)
N161—Fe1—N111—N112	109.7 (4)	N251—Fe2—N211—C211	25.1 (5)
N141—Fe1—N111—N112	−17 (12)	N241—Fe2—N211—C211	−81 (17)
N151—Fe1—N111—C111	20.2 (4)	N221—Fe2—N211—N212	17.9 (4)
N121—Fe1—N111—C111	−159.8 (4)	N261—Fe2—N211—N212	108.4 (4)
N131—Fe1—N111—C111	110.7 (4)	N231—Fe2—N211—N212	−71.5 (4)
N161—Fe1—N111—C111	−68.7 (4)	N251—Fe2—N211—N212	−162.3 (4)
N141—Fe1—N111—C111	164 (55)	N241—Fe2—N211—N212	91 (17)
C111—N111—N112—N113	2.1 (6)	C211—N211—N212—N213	−2.4 (6)
Fe1—N111—N112—N113	−176.6 (3)	Fe2—N211—N212—N213	−176.6 (4)
N111—N112—N113—N114	−2.6 (6)	N211—N212—N213—N214	0.2 (6)
N112—N113—N114—C111	2.3 (6)	N212—N213—N214—C211	2.2 (6)
N112—N113—N114—C112	−180.0 (5)	N212—N213—N214—C212	−179.2 (5)
N113—N114—C111—N111	−1.0 (6)	N212—N211—C211—N214	3.7 (6)
C112—N114—C111—N111	−178.5 (5)	Fe2—N211—C211—N214	177.3 (4)
N112—N111—C111—N114	−0.6 (6)	N213—N214—C211—N211	−3.8 (6)
Fe1—N111—C111—N114	178.0 (4)	C212—N214—C211—N211	177.7 (5)
C111—N114—C112—C113	115.8 (6)	C211—N214—C212—C213	115.5 (7)
N113—N114—C112—C113	−61.4 (6)	N213—N214—C212—C213	−62.9 (7)
N114—C112—C113—C114	−58.3 (7)	N214—C212—C213—C214	−58.9 (7)
N151—Fe1—N121—C121	−75 (7)	N261—Fe2—N221—C221	−164.8 (5)
N131—Fe1—N121—C121	15.8 (5)	N231—Fe2—N221—C221	14.1 (5)
N161—Fe1—N121—C121	−163.7 (5)	N251—Fe2—N221—C221	−96 (10)
N111—Fe1—N121—C121	−74.0 (5)	N211—Fe2—N221—C221	−75.1 (5)
N141—Fe1—N121—C121	105.6 (5)	N241—Fe2—N221—C221	105.4 (5)
N151—Fe1—N121—N122	102 (7)	N261—Fe2—N221—N222	12.1 (4)
N131—Fe1—N121—N122	−167.9 (4)	N231—Fe2—N221—N222	−169.0 (4)
N161—Fe1—N121—N122	12.6 (4)	N251—Fe2—N221—N222	81 (10)
N111—Fe1—N121—N122	102.3 (4)	N211—Fe2—N221—N222	101.8 (4)
N141—Fe1—N121—N122	−78.1 (4)	N241—Fe2—N221—N222	−77.7 (4)
C121—N121—N122—N123	0.4 (6)	C221—N221—N222—N223	−0.8 (6)
Fe1—N121—N122—N123	−176.7 (4)	Fe2—N221—N222—N223	−178.4 (4)
N121—N122—N123—N124	−1.8 (6)	N221—N222—N223—N224	1.4 (6)
N122—N123—N124—C121	2.7 (6)	N222—N223—N224—C221	−1.5 (7)
N122—N123—N124—C122	−179.0 (5)	N222—N223—N224—C222	178.7 (5)
N123—N124—C121—N121	−2.5 (6)	N223—N224—C221—N221	1.0 (6)
C122—N124—C121—N121	179.4 (5)	C222—N224—C221—N221	−179.3 (5)
N122—N121—C121—N124	1.3 (6)	N222—N221—C221—N224	−0.1 (6)
Fe1—N121—C121—N124	178.2 (4)	Fe2—N221—C221—N224	177.2 (4)
C121—N124—C122—C123	100.8 (6)	C221—N224—C222—C223	101.4 (7)
N123—N124—C122—C123	−77.2 (6)	N223—N224—C222—C223	−78.8 (7)
N124—C122—C123—C124	−56.6 (6)	N224—C222—C223—C224	−56.8 (7)
N151—Fe1—N131—C131	69.0 (5)	N221—Fe2—N231—C231	−110.6 (5)
N121—Fe1—N131—C131	−109.9 (5)	N261—Fe2—N231—C231	−24 (8)
N161—Fe1—N131—C131	33 (10)	N251—Fe2—N231—C231	68.7 (5)
N111—Fe1—N131—C131	−20.5 (5)	N211—Fe2—N231—C231	−20.5 (5)
N141—Fe1—N131—C131	160.0 (5)	N241—Fe2—N231—C231	159.7 (5)
N151—Fe1—N131—N132	−113.4 (4)	N221—Fe2—N231—N232	67.0 (4)
N121—Fe1—N131—N132	67.6 (4)	N261—Fe2—N231—N232	153 (7)
N161—Fe1—N131—N132	−149 (10)	N251—Fe2—N231—N232	−113.8 (4)
N111—Fe1—N131—N132	157.0 (4)	N211—Fe2—N231—N232	157.1 (4)
N141—Fe1—N131—N132	−22.5 (4)	N241—Fe2—N231—N232	−22.7 (4)
C131—N131—N132—N133	−1.4 (6)	C231—N231—N232—N233	−0.2 (6)
Fe1—N131—N132—N133	−179.5 (4)	Fe2—N231—N232—N233	−178.3 (4)
N131—N132—N133—N134	−0.3 (6)	N231—N232—N233—N234	0.2 (6)
N132—N133—N134—C131	2.1 (6)	N232—N233—N234—C231	−0.1 (7)
N132—N133—N134—C132	176.0 (5)	N232—N233—N234—C232	179.4 (5)
N133—N134—C131—N131	−3.0 (6)	N233—N234—C231—N231	0.0 (7)
C132—N134—C131—N131	−176.4 (5)	C232—N234—C231—N231	−179.5 (5)
N132—N131—C131—N134	2.7 (6)	N232—N231—C231—N234	0.2 (6)
Fe1—N131—C131—N134	−179.5 (4)	Fe2—N231—C231—N234	178.1 (4)
C131—N134—C132—C133	−119.1 (6)	C231—N234—C232—C233	−114.4 (7)
N133—N134—C132—C133	68.1 (6)	N233—N234—C232—C233	66.2 (7)
N134—C132—C133—C134	56.9 (6)	N234—C232—C233—C234	58.1 (7)
N151—Fe1—N141—C141	164.4 (4)	N221—Fe2—N241—C241	−17.4 (5)
N121—Fe1—N141—C141	−15.6 (4)	N261—Fe2—N241—C241	−107.9 (5)
N131—Fe1—N141—C141	73.9 (4)	N231—Fe2—N241—C241	72.1 (5)
N161—Fe1—N141—C141	−106.7 (4)	N251—Fe2—N241—C241	162.9 (5)
N111—Fe1—N141—C141	20 (13)	N211—Fe2—N241—C241	−91 (17)
N151—Fe1—N141—N142	−17.2 (4)	N221—Fe2—N241—N242	165.8 (4)
N121—Fe1—N141—N142	162.8 (4)	N261—Fe2—N241—N242	75.3 (4)
N131—Fe1—N141—N142	−107.8 (4)	N231—Fe2—N241—N242	−104.7 (4)
N161—Fe1—N141—N142	71.6 (4)	N251—Fe2—N241—N242	−13.9 (4)
N111—Fe1—N141—N142	−161 (55)	N211—Fe2—N241—N242	92 (17)
C141—N141—N142—N143	−1.1 (6)	C241—N241—N242—N243	0.7 (6)
Fe1—N141—N142—N143	−179.7 (3)	Fe2—N241—N242—N243	178.1 (4)
N141—N142—N143—N144	2.0 (6)	N241—N242—N243—N244	1.2 (7)
N142—N143—N144—C141	−2.3 (6)	N242—N243—N244—C241	−2.7 (7)
N142—N143—N144—C142	179.1 (5)	N242—N243—N244—C242	−178.8 (5)
N142—N141—C141—N144	−0.4 (6)	N243—N244—C241—N241	3.1 (6)
Fe1—N141—C141—N144	178.2 (3)	C242—N244—C241—N241	178.9 (5)
N143—N144—C141—N141	1.6 (6)	N242—N241—C241—N244	−2.3 (6)
C142—N144—C141—N141	−179.8 (5)	Fe2—N241—C241—N244	−179.6 (4)
C141—N144—C142—C143	−88.5 (7)	C241—N244—C242—C243	−86.5 (8)
N143—N144—C142—C143	89.9 (6)	N243—N244—C242—C243	88.7 (7)
N144—C142—C143—C144	174.1 (5)	N244—C242—C243—C244	173.2 (5)
N121—Fe1—N151—C151	−106 (7)	N221—Fe2—N251—C251	−85 (10)
N131—Fe1—N151—C151	163.7 (5)	N261—Fe2—N251—C251	−16.6 (5)
N161—Fe1—N151—C151	−16.7 (5)	N231—Fe2—N251—C251	164.5 (5)
N111—Fe1—N151—C151	−106.5 (5)	N211—Fe2—N251—C251	−106.3 (5)
N141—Fe1—N151—C151	73.9 (5)	N241—Fe2—N251—C251	73.2 (5)
N121—Fe1—N151—N152	72 (7)	N221—Fe2—N251—N252	91 (10)
N131—Fe1—N151—N152	−18.1 (4)	N261—Fe2—N251—N252	160.2 (4)
N161—Fe1—N151—N152	161.4 (4)	N231—Fe2—N251—N252	−18.7 (4)
N111—Fe1—N151—N152	71.7 (4)	N211—Fe2—N251—N252	70.5 (4)
N141—Fe1—N151—N152	−107.9 (4)	N241—Fe2—N251—N252	−110.0 (4)
C151—N151—N152—N153	0.6 (6)	C251—N251—N252—N254	−0.2 (6)
Fe1—N151—N152—N153	−178.0 (4)	Fe2—N251—N252—N254	−177.6 (4)
N151—N152—N153—N154	0.4 (6)	N251—N252—N254—N253	1.0 (6)
N152—N153—N154—C151	−1.2 (6)	C251—N253—N254—N252	−1.6 (6)
N152—N153—N154—C152	176.6 (5)	C252—N253—N254—N252	177.0 (5)
N153—N154—C151—N151	1.6 (6)	N254—N253—C251—N251	1.5 (7)
C152—N154—C151—N151	−175.9 (5)	C252—N253—C251—N251	−177.0 (6)
N152—N151—C151—N154	−1.3 (6)	N252—N251—C251—N253	−0.8 (6)
Fe1—N151—C151—N154	177.1 (4)	Fe2—N251—C251—N253	176.4 (4)
C151—N154—C152—C153	−107.8 (6)	C251—N253—C252—C253	−106.6 (7)
N153—N154—C152—C153	74.9 (6)	N254—N253—C252—C253	75.0 (7)
N154—C152—C153—C154	57.0 (6)	N253—C252—C253—C254	55.5 (7)
N151—Fe1—N161—C161	110.8 (5)	N221—Fe2—N261—C261	−72.2 (5)
N121—Fe1—N161—C161	−70.3 (5)	N231—Fe2—N261—C261	−158 (7)
N131—Fe1—N161—C161	147 (10)	N251—Fe2—N261—C261	108.6 (5)
N111—Fe1—N161—C161	−159.6 (5)	N211—Fe2—N261—C261	−162.3 (5)
N141—Fe1—N161—C161	19.8 (5)	N241—Fe2—N261—C261	17.6 (5)
N151—Fe1—N161—N162	−66.8 (4)	N221—Fe2—N261—N262	114.4 (4)
N121—Fe1—N161—N162	112.2 (4)	N231—Fe2—N261—N262	28 (7)
N131—Fe1—N161—N162	−31 (10)	N251—Fe2—N261—N262	−64.9 (4)
N111—Fe1—N161—N162	22.8 (4)	N211—Fe2—N261—N262	24.3 (4)
N141—Fe1—N161—N162	−157.7 (4)	N241—Fe2—N261—N262	−155.9 (4)
C161—N161—N162—N163	−0.1 (6)	C261—N261—N262—N263	1.4 (6)
Fe1—N161—N162—N163	178.0 (4)	Fe2—N261—N262—N263	176.3 (4)
N161—N162—N163—N164	1.2 (6)	N261—N262—N263—N264	0.5 (7)
N162—N163—N164—C161	−1.8 (6)	N262—N263—N264—C261	−2.3 (7)
N162—N163—N164—C162	−173.1 (5)	N262—N263—N264—C262	−173.6 (5)
N163—N164—C161—N161	1.8 (6)	N263—N264—C261—N261	3.2 (7)
C162—N164—C161—N161	172.3 (5)	C262—N264—C261—N261	173.7 (5)
N162—N161—C161—N164	−1.0 (6)	N262—N261—C261—N264	−2.7 (6)
Fe1—N161—C161—N164	−178.9 (4)	Fe2—N261—C261—N264	−177.1 (4)
C161—N164—C162—C163	131.7 (6)	C261—N264—C262—C263	132.2 (6)
N163—N164—C162—C163	−58.8 (7)	N263—N264—C262—C263	−58.3 (7)
N164—C162—C163—C164	73.4 (6)	N264—C262—C263—C264	73.6 (6)

(PTZ_LS-dis_C-1) top

Crystal data top

C₂₄H₄₈FeN₂₄·2(BF₄)	V = 4148.2 (5) Å³
M_r = 902.33	Z = 4
Triclinic, C1	F(000) = 1872
Hall symbol: -C 1	D_x = 1.445 Mg m⁻³
a = 16.1235 (12) Å	Mo Kα radiation, λ = 0.71073 Å
b = 16.0450 (11) Å	µ = 0.45 mm⁻¹
c = 16.3134 (12) Å	T = 84 K
α = 83.583 (6)°	Plate, violet
β = 96.870 (6)°	0.61 × 0.53 × 0.14 mm
γ = 95.663 (6)°

Data collection top

Oxford Diffraction Diffractometer with Sapphire3 detector	12420 independent reflections
Radiation source: fine-focus sealed tube	8851 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.024
Detector resolution: 16.0328 pixels mm^-1	θ_max = 25.1°, θ_min = 3.4°
ω – scan	h = −19→19
Absorption correction: multi-scan CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.29 Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −19→19
T_min = 0.771, T_max = 0.939	l = −19→19
24788 measured reflections

Refinement top

Refinement on F²	Primary atom site location: iterative
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.074	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.224	H-atom parameters constrained
S = 1.03	w = 1/[σ²(F_o²) + (0.1029P)² + 11.1251P] where P = (F_o² + 2F_c²)/3
12420 reflections	(Δ/σ)_max < 0.001
534 parameters	Δρ_max = 0.59 e Å⁻³
0 restraints	Δρ_min = −0.79 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
Fe1	0.49726 (3)	0.24473 (3)	0.25004 (3)	0.0192 (2)
N604	0.2520 (3)	0.2983 (3)	0.1776 (3)	0.0255 (12)
N401	0.5066 (3)	0.2680 (3)	0.1292 (3)	0.0228 (11)
N503	0.4897 (3)	−0.0132 (3)	0.2562 (3)	0.0245 (11)
N103	0.4916 (3)	0.2491 (3)	0.5004 (3)	0.0293 (12)
N601	0.3742 (3)	0.2608 (3)	0.2280 (3)	0.0206 (11)
N502	0.5235 (3)	0.0610 (3)	0.2724 (3)	0.0259 (12)
N603	0.2447 (3)	0.2555 (3)	0.2527 (3)	0.0295 (12)
N304	0.7428 (3)	0.1974 (3)	0.3291 (3)	0.0252 (12)
N402	0.4742 (3)	0.2134 (3)	0.0708 (3)	0.0270 (12)
N504	0.4149 (3)	−0.0003 (3)	0.2105 (3)	0.0198 (11)
N501	0.4715 (3)	0.1227 (3)	0.2385 (3)	0.0191 (10)
N303	0.7510 (3)	0.2339 (3)	0.2517 (3)	0.0304 (12)
N104	0.4571 (3)	0.1699 (3)	0.4920 (3)	0.0228 (11)
N404	0.5281 (3)	0.3244 (3)	0.0064 (3)	0.0219 (11)
N101	0.4862 (3)	0.2219 (3)	0.3704 (3)	0.0219 (11)
C402	0.5499 (4)	0.3830 (4)	−0.0654 (4)	0.0267 (14)
H40A	0.5639	0.4401	−0.0475	0.032*
H40B	0.5006	0.3852	−0.1077	0.032*
N204	0.5767 (3)	0.4918 (3)	0.2854 (3)	0.0221 (11)
C101	0.4527 (4)	0.1549 (3)	0.4136 (3)	0.0189 (12)
H101	0.4293	0.1042	0.3918	0.023*
N301	0.6210 (3)	0.2286 (3)	0.2730 (3)	0.0213 (11)
N201	0.5215 (3)	0.3671 (3)	0.2607 (3)	0.0177 (10)
C601	0.3309 (4)	0.3019 (4)	0.1635 (4)	0.0222 (14)
H601	0.3534	0.3292	0.1153	0.027*
C501	0.4036 (4)	0.0802 (4)	0.2009 (4)	0.0203 (13)
H501	0.3557	0.1046	0.1722	0.024*
N203	0.5015 (3)	0.5018 (3)	0.2386 (3)	0.0289 (12)
C302	0.8140 (4)	0.1661 (4)	0.3856 (4)	0.0297 (15)
H30A	0.8044	0.1713	0.4436	0.036*
H30B	0.8658	0.2015	0.3739	0.036*
N602	0.3183 (3)	0.2326 (3)	0.2826 (3)	0.0246 (11)
N403	0.4882 (3)	0.2477 (3)	−0.0024 (3)	0.0285 (12)
C202	0.6369 (4)	0.5668 (4)	0.3045 (4)	0.0275 (14)
H20A	0.6878	0.5469	0.3381	0.033*
H20B	0.6540	0.5965	0.2519	0.033*
N302	0.6773 (3)	0.2539 (3)	0.2179 (3)	0.0273 (12)
N102	0.5104 (3)	0.2804 (3)	0.4272 (3)	0.0293 (12)
C401	0.5404 (4)	0.3358 (3)	0.0859 (4)	0.0195 (13)
H401	0.5687	0.3842	0.1087	0.023*
C602	0.1794 (4)	0.3335 (4)	0.1255 (4)	0.0306 (15)
H60A	0.1355	0.2873	0.1143	0.037*
H60B	0.1974	0.3589	0.0716	0.037*
C301	0.6636 (4)	0.1931 (4)	0.3414 (4)	0.0228 (14)
H301	0.6404	0.1689	0.3904	0.027*
C201	0.5895 (4)	0.4112 (4)	0.2968 (4)	0.0207 (13)
H201	0.6381	0.3880	0.3254	0.025*
C403	0.6228 (3)	0.3577 (3)	−0.1036 (3)	0.0291 (12)
H40C	0.6360	0.4002	−0.1501	0.035*
H40D	0.6065	0.3032	−0.1268	0.035*
C502	0.3569 (4)	−0.0740 (3)	0.1831 (4)	0.0262 (15)
H50A	0.3467	−0.1144	0.2321	0.031*
H50B	0.3024	−0.0539	0.1586	0.031*
N202	0.4690 (3)	0.4268 (3)	0.2257 (3)	0.0288 (13)
C404	0.7023 (3)	0.3491 (3)	−0.0409 (4)	0.0428 (14)
H40E	0.7477	0.3329	−0.0691	0.064*
H40F	0.6901	0.3060	0.0045	0.064*
H40G	0.7193	0.4032	−0.0185	0.064*
C603	0.1427 (3)	0.3998 (3)	0.1667 (3)	0.0308 (11)
H60C	0.1211	0.3734	0.2187	0.037*
H60D	0.0947	0.4214	0.1294	0.037*
C203	0.6005 (3)	0.6269 (3)	0.3504 (3)	0.0259 (13)
H20C	0.6467	0.6651	0.3746	0.031*
H20D	0.5734	0.5947	0.3969	0.031*
C102	0.4278 (4)	0.1146 (4)	0.5632 (4)	0.0281 (15)
H10A	0.4705	0.1189	0.6118	0.034*
H10B	0.4219	0.0555	0.5496	0.034*
C103	0.3437 (3)	0.1369 (3)	0.5861 (3)	0.0319 (13)
H10C	0.3513	0.1940	0.6047	0.038*
H10D	0.3270	0.0970	0.6333	0.038*
C303	0.8262 (3)	0.0740 (3)	0.3769 (3)	0.0361 (12)
H30C	0.8427	0.0695	0.3211	0.043*
H30D	0.7726	0.0392	0.3824	0.043*
C503	0.3920 (3)	−0.1172 (3)	0.1218 (3)	0.0310 (14)
H50C	0.3511	−0.1638	0.1043	0.037*
H50D	0.4435	−0.1422	0.1485	0.037*
C504	0.4132 (3)	−0.0595 (3)	0.0451 (3)	0.0433 (13)
H50E	0.4356	−0.0920	0.0066	0.065*
H50F	0.4552	−0.0143	0.0615	0.065*
H50G	0.3624	−0.0351	0.0177	0.065*
C204	0.5356 (3)	0.6807 (3)	0.2977 (3)	0.0346 (11)
H20E	0.5154	0.7187	0.3324	0.052*
H20F	0.4883	0.6438	0.2751	0.052*
H20G	0.5619	0.7138	0.2520	0.052*
C604	0.2071 (3)	0.4740 (3)	0.1868 (3)	0.0446 (13)
H60E	0.1803	0.5151	0.2128	0.067*
H60F	0.2280	0.5010	0.1355	0.067*
H60G	0.2539	0.4533	0.2250	0.067*
C104	0.2727 (3)	0.1343 (3)	0.5145 (3)	0.0386 (13)
H10E	0.2211	0.1492	0.5333	0.058*
H10F	0.2636	0.0775	0.4966	0.058*
H10G	0.2880	0.1746	0.4679	0.058*
C304	0.8942 (3)	0.0405 (3)	0.4437 (3)	0.0430 (13)
H30E	0.9008	−0.0183	0.4369	0.064*
H30F	0.8775	0.0442	0.4989	0.064*
H30G	0.9475	0.0744	0.4376	0.064*
B100	0.8309 (4)	0.4122 (4)	0.4190 (4)	0.0247 (12)
F101	0.74644 (19)	0.3831 (2)	0.4231 (2)	0.0503 (10)
F102	0.8351 (2)	0.4911 (2)	0.3718 (2)	0.0360 (9)
F103	0.8714 (2)	0.4199 (2)	0.4989 (2)	0.0389 (10)
F104	0.8722 (2)	0.35695 (19)	0.3829 (2)	0.0431 (9)
B200	0.1774 (4)	0.0735 (4)	0.0681 (4)	0.0244 (11)
F201	0.1233 (2)	0.0821 (3)	−0.0044 (2)	0.0470 (11)
F202	0.2562 (2)	0.0677 (3)	0.0504 (2)	0.0790 (14)
F203	0.1504 (2)	0.0025 (2)	0.1184 (2)	0.0377 (9)
F204	0.1740 (4)	0.1413 (2)	0.1098 (3)	0.113 (2)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Fe1	0.0173 (5)	0.0206 (5)	0.0175 (5)	−0.0077 (4)	−0.0015 (4)	−0.0037 (4)
N604	0.018 (2)	0.028 (2)	0.026 (3)	−0.0116 (19)	−0.0021 (19)	−0.002 (2)
N401	0.016 (2)	0.020 (2)	0.032 (3)	−0.0033 (18)	−0.001 (2)	−0.010 (2)
N503	0.021 (2)	0.023 (2)	0.028 (2)	−0.0036 (18)	−0.0016 (18)	−0.0029 (18)
N103	0.038 (3)	0.025 (2)	0.024 (2)	−0.0119 (19)	0.005 (2)	−0.0090 (19)
N601	0.020 (2)	0.022 (2)	0.019 (2)	−0.0110 (19)	0.0049 (19)	−0.0072 (18)
N502	0.026 (2)	0.022 (2)	0.027 (2)	−0.0074 (19)	−0.0037 (19)	−0.0071 (19)
N603	0.023 (2)	0.033 (2)	0.030 (3)	−0.0058 (19)	0.003 (2)	0.001 (2)
N304	0.018 (2)	0.026 (2)	0.027 (2)	−0.0101 (19)	−0.0018 (19)	0.002 (2)
N402	0.029 (2)	0.023 (2)	0.026 (2)	−0.0104 (19)	−0.0002 (19)	−0.004 (2)
N504	0.023 (2)	0.017 (2)	0.017 (2)	−0.0091 (18)	−0.0028 (18)	−0.0040 (17)
N501	0.021 (2)	0.028 (2)	0.009 (2)	0.0052 (19)	0.0032 (18)	−0.0023 (18)
N303	0.023 (2)	0.037 (3)	0.029 (3)	−0.003 (2)	0.002 (2)	0.003 (2)
N104	0.026 (2)	0.018 (2)	0.024 (2)	−0.0066 (18)	0.0033 (19)	−0.0058 (19)
N404	0.021 (2)	0.019 (2)	0.022 (2)	−0.0098 (17)	−0.0009 (17)	−0.0017 (18)
N101	0.021 (2)	0.019 (2)	0.025 (2)	−0.0033 (18)	0.001 (2)	−0.007 (2)
C402	0.033 (3)	0.022 (2)	0.023 (3)	−0.005 (2)	0.002 (2)	0.000 (2)
N204	0.023 (2)	0.017 (2)	0.023 (2)	−0.0112 (18)	−0.0006 (19)	−0.0021 (18)
C101	0.014 (2)	0.022 (2)	0.020 (3)	−0.009 (2)	−0.002 (2)	−0.011 (2)
N301	0.019 (2)	0.024 (2)	0.021 (2)	−0.0080 (19)	0.0042 (19)	−0.0063 (19)
N201	0.019 (2)	0.026 (2)	0.0078 (19)	0.0030 (18)	−0.0002 (17)	−0.0049 (18)
C601	0.019 (3)	0.026 (3)	0.021 (3)	−0.002 (2)	−0.003 (2)	−0.008 (2)
C501	0.018 (3)	0.025 (3)	0.018 (3)	−0.004 (2)	0.004 (2)	−0.006 (2)
N203	0.027 (2)	0.024 (2)	0.031 (2)	−0.0118 (19)	−0.0060 (19)	−0.0025 (18)
C302	0.021 (3)	0.034 (3)	0.030 (3)	−0.013 (2)	−0.004 (2)	−0.004 (2)
N602	0.018 (2)	0.028 (2)	0.027 (2)	−0.0049 (18)	0.004 (2)	−0.0036 (19)
N403	0.031 (2)	0.026 (2)	0.027 (2)	−0.0102 (18)	0.0027 (19)	−0.0066 (19)
C202	0.018 (3)	0.024 (3)	0.038 (3)	−0.014 (2)	0.000 (2)	−0.007 (2)
N302	0.020 (2)	0.033 (2)	0.026 (2)	−0.0057 (19)	0.004 (2)	0.003 (2)
N102	0.037 (3)	0.026 (2)	0.024 (2)	−0.009 (2)	0.004 (2)	−0.004 (2)
C401	0.014 (2)	0.017 (2)	0.026 (3)	−0.004 (2)	0.000 (2)	−0.005 (2)
C602	0.017 (2)	0.037 (3)	0.031 (3)	−0.012 (2)	−0.009 (2)	−0.001 (2)
C301	0.021 (3)	0.023 (3)	0.021 (3)	−0.004 (2)	−0.002 (2)	−0.002 (2)
C201	0.017 (3)	0.024 (3)	0.022 (3)	−0.005 (2)	0.006 (2)	−0.008 (2)
C403	0.031 (3)	0.022 (2)	0.036 (3)	−0.002 (2)	0.010 (2)	−0.008 (2)
C502	0.025 (3)	0.012 (2)	0.039 (3)	−0.010 (2)	−0.005 (2)	−0.008 (2)
N202	0.028 (2)	0.026 (2)	0.027 (2)	−0.0063 (19)	−0.011 (2)	0.0003 (19)
C404	0.026 (3)	0.044 (3)	0.057 (4)	0.002 (2)	0.003 (3)	−0.001 (3)
C603	0.024 (2)	0.029 (2)	0.041 (3)	0.000 (2)	0.002 (2)	−0.010 (2)
C203	0.022 (2)	0.025 (2)	0.031 (3)	−0.008 (2)	0.003 (2)	−0.012 (2)
C102	0.036 (3)	0.026 (3)	0.020 (3)	−0.010 (2)	0.003 (2)	−0.004 (2)
C103	0.037 (3)	0.027 (2)	0.032 (3)	−0.009 (2)	0.008 (2)	−0.010 (2)
C303	0.027 (2)	0.030 (2)	0.048 (3)	−0.008 (2)	−0.003 (2)	−0.006 (2)
C503	0.025 (2)	0.023 (2)	0.048 (3)	0.000 (2)	0.000 (2)	−0.022 (2)
C504	0.038 (3)	0.047 (3)	0.048 (3)	−0.011 (2)	0.008 (2)	−0.026 (2)
C204	0.028 (2)	0.034 (2)	0.042 (3)	−0.0065 (19)	0.001 (2)	−0.016 (2)
C604	0.046 (3)	0.033 (2)	0.054 (3)	−0.006 (2)	−0.001 (2)	−0.013 (2)
C104	0.025 (2)	0.046 (3)	0.043 (3)	−0.006 (2)	−0.001 (2)	−0.009 (2)
C304	0.031 (2)	0.040 (3)	0.052 (3)	−0.006 (2)	−0.005 (2)	0.001 (2)
B100	0.020 (3)	0.029 (3)	0.022 (3)	−0.003 (3)	−0.006 (2)	−0.005 (3)
F101	0.0257 (15)	0.076 (2)	0.0415 (18)	−0.0155 (15)	0.0014 (13)	0.0065 (16)
F102	0.0483 (19)	0.0261 (15)	0.0323 (17)	−0.0064 (14)	0.0034 (15)	−0.0060 (14)
F103	0.040 (2)	0.045 (2)	0.0244 (17)	−0.0184 (16)	−0.0085 (15)	−0.0040 (15)
F104	0.0491 (17)	0.0332 (16)	0.0481 (19)	0.0014 (14)	0.0050 (14)	−0.0107 (15)
B200	0.025 (3)	0.031 (3)	0.014 (3)	−0.002 (3)	−0.008 (2)	−0.008 (2)
F201	0.0222 (17)	0.074 (3)	0.036 (2)	−0.0078 (17)	−0.0068 (15)	0.0121 (18)
F202	0.0305 (17)	0.125 (3)	0.073 (3)	0.020 (2)	0.0170 (17)	0.051 (3)
F203	0.0430 (18)	0.0328 (16)	0.0334 (18)	−0.0170 (14)	0.0024 (14)	−0.0058 (14)
F204	0.256 (7)	0.0313 (19)	0.048 (2)	−0.028 (3)	0.029 (4)	−0.0146 (17)

Geometric parameters (Å, º) top

Fe1—N101	1.983 (5)	C602—C603	1.522 (8)
Fe1—N401	1.986 (6)	C602—H60A	0.9900
Fe1—N201	1.987 (5)	C602—H60B	0.9900
Fe1—N501	1.987 (5)	C301—H301	0.9500
Fe1—N601	2.010 (5)	C201—H201	0.9500
Fe1—N301	2.022 (5)	C403—C404	1.548 (6)
N604—C601	1.314 (8)	C403—H40C	0.9900
N604—N603	1.347 (7)	C403—H40D	0.9900
N604—C602	1.482 (8)	C502—C503	1.474 (10)
N401—C401	1.335 (7)	C502—H50A	0.9900
N401—N402	1.387 (7)	C502—H50B	0.9900
N503—N502	1.302 (6)	C404—H40E	0.9800
N503—N504	1.361 (7)	C404—H40F	0.9800
N103—N102	1.301 (7)	C404—H40G	0.9800
N103—N104	1.351 (6)	C603—C604	1.538 (5)
N601—C601	1.337 (8)	C603—H60C	0.9900
N601—N602	1.354 (7)	C603—H60D	0.9900
N502—N501	1.385 (7)	C203—C204	1.541 (7)
N603—N602	1.300 (8)	C203—H20C	0.9900
N304—C301	1.311 (8)	C203—H20D	0.9900
N304—N303	1.346 (7)	C102—C103	1.533 (8)
N304—C302	1.476 (8)	C102—H10A	0.9900
N402—N403	1.293 (7)	C102—H10B	0.9900
N504—C501	1.311 (8)	C103—C104	1.536 (6)
N504—C502	1.507 (6)	C103—H10C	0.9900
N501—C501	1.351 (7)	C103—H10D	0.9900
N303—N302	1.303 (8)	C303—C304	1.542 (6)
N104—C101	1.319 (8)	C303—H30C	0.9900
N104—C102	1.476 (7)	C303—H30D	0.9900
N404—C401	1.320 (8)	C503—C504	1.523 (7)
N404—N403	1.346 (6)	C503—H50C	0.9900
N404—C402	1.471 (7)	C503—H50D	0.9900
N101—C101	1.324 (7)	C504—H50E	0.9800
N101—N102	1.387 (7)	C504—H50F	0.9800
C402—C403	1.504 (8)	C504—H50G	0.9800
C402—H40A	0.9900	C204—H20E	0.9800
C402—H40B	0.9900	C204—H20F	0.9800
N204—C201	1.319 (8)	C204—H20G	0.9800
N204—N203	1.368 (7)	C604—H60E	0.9800
N204—C202	1.505 (6)	C604—H60F	0.9800
C101—H101	0.9500	C604—H60G	0.9800
N301—C301	1.340 (8)	C104—H10E	0.9800
N301—N302	1.356 (7)	C104—H10F	0.9800
N201—C201	1.354 (7)	C104—H10G	0.9800
N201—N202	1.372 (7)	C304—H30E	0.9800
C601—H601	0.9500	C304—H30F	0.9800
C501—H501	0.9500	C304—H30G	0.9800
N203—N202	1.294 (6)	B100—F104	1.380 (7)
C302—C303	1.534 (8)	B100—F103	1.398 (8)
C302—H30A	0.9900	B100—F101	1.402 (7)
C302—H30B	0.9900	B100—F102	1.406 (7)
C202—C203	1.487 (9)	B200—F202	1.351 (7)
C202—H20A	0.9900	B200—F204	1.354 (7)
C202—H20B	0.9900	B200—F201	1.385 (8)
C401—H401	0.9500	B200—F203	1.393 (8)

N101—Fe1—N401	179.14 (11)	N204—C201—N201	108.4 (5)
N101—Fe1—N201	90.90 (19)	N204—C201—H201	125.8
N401—Fe1—N201	88.98 (19)	N201—C201—H201	125.8
N101—Fe1—N501	89.4 (2)	C402—C403—C404	112.9 (5)
N401—Fe1—N501	90.8 (2)	C402—C403—H40C	109.0
N201—Fe1—N501	179.21 (11)	C404—C403—H40C	109.0
N101—Fe1—N601	89.8 (2)	C402—C403—H40D	109.0
N401—Fe1—N601	89.4 (2)	C404—C403—H40D	109.0
N201—Fe1—N601	89.62 (19)	H40C—C403—H40D	107.8
N501—Fe1—N601	89.64 (19)	C503—C502—N504	111.8 (5)
N101—Fe1—N301	89.9 (2)	C503—C502—H50A	109.3
N401—Fe1—N301	91.0 (2)	N504—C502—H50A	109.3
N201—Fe1—N301	90.31 (19)	C503—C502—H50B	109.3
N501—Fe1—N301	90.4 (2)	N504—C502—H50B	109.3
N601—Fe1—N301	179.65 (11)	H50A—C502—H50B	107.9
C601—N604—N603	108.1 (5)	N203—N202—N201	111.3 (4)
C601—N604—C602	129.8 (5)	C403—C404—H40E	109.5
N603—N604—C602	122.1 (5)	C403—C404—H40F	109.5
C401—N401—N402	105.4 (5)	H40E—C404—H40F	109.5
C401—N401—Fe1	130.3 (4)	C403—C404—H40G	109.5
N402—N401—Fe1	124.2 (4)	H40E—C404—H40G	109.5
N502—N503—N504	105.8 (4)	H40F—C404—H40G	109.5
N102—N103—N104	106.2 (5)	C602—C603—C604	112.6 (4)
C601—N601—N602	105.9 (5)	C602—C603—H60C	109.1
C601—N601—Fe1	130.5 (4)	C604—C603—H60C	109.1
N602—N601—Fe1	123.5 (4)	C602—C603—H60D	109.1
N503—N502—N501	110.7 (4)	C604—C603—H60D	109.1
N602—N603—N604	107.6 (5)	H60C—C603—H60D	107.8
C301—N304—N303	108.6 (5)	C202—C203—C204	114.9 (4)
C301—N304—C302	128.5 (5)	C202—C203—H20C	108.5
N303—N304—C302	122.8 (5)	C204—C203—H20C	108.5
N403—N402—N401	109.4 (4)	C202—C203—H20D	108.5
C501—N504—N503	110.0 (4)	C204—C203—H20D	108.5
C501—N504—C502	129.6 (5)	H20C—C203—H20D	107.5
N503—N504—C502	120.3 (5)	N104—C102—C103	112.7 (5)
C501—N501—N502	104.7 (5)	N104—C102—H10A	109.1
C501—N501—Fe1	131.0 (4)	C103—C102—H10A	109.1
N502—N501—Fe1	124.3 (3)	N104—C102—H10B	109.1
N302—N303—N304	107.9 (5)	C103—C102—H10B	109.1
C101—N104—N103	109.6 (5)	H10A—C102—H10B	107.8
C101—N104—C102	128.9 (5)	C102—C103—C104	113.8 (4)
N103—N104—C102	121.5 (5)	C102—C103—H10C	108.8
C401—N404—N403	109.1 (5)	C104—C103—H10C	108.8
C401—N404—C402	128.8 (5)	C102—C103—H10D	108.8
N403—N404—C402	122.1 (5)	C104—C103—H10D	108.8
C101—N101—N102	105.3 (5)	H10C—C103—H10D	107.7
C101—N101—Fe1	130.7 (4)	C302—C303—C304	111.0 (4)
N102—N101—Fe1	123.9 (4)	C302—C303—H30C	109.4
N404—C402—C403	112.4 (5)	C304—C303—H30C	109.4
N404—C402—H40A	109.1	C302—C303—H30D	109.4
C403—C402—H40A	109.1	C304—C303—H30D	109.4
N404—C402—H40B	109.1	H30C—C303—H30D	108.0
C403—C402—H40B	109.1	C502—C503—C504	113.5 (4)
H40A—C402—H40B	107.8	C502—C503—H50C	108.9
C201—N204—N203	109.4 (4)	C504—C503—H50C	108.9
C201—N204—C202	128.9 (5)	C502—C503—H50D	108.9
N203—N204—C202	120.9 (5)	C504—C503—H50D	108.9
N104—C101—N101	108.9 (5)	H50C—C503—H50D	107.7
N104—C101—H101	125.5	C503—C504—H50E	109.5
N101—C101—H101	125.5	C503—C504—H50F	109.5
C301—N301—N302	106.8 (5)	H50E—C504—H50F	109.5
C301—N301—Fe1	129.2 (4)	C503—C504—H50G	109.5
N302—N301—Fe1	124.0 (4)	H50E—C504—H50G	109.5
C201—N201—N202	104.9 (4)	H50F—C504—H50G	109.5
C201—N201—Fe1	131.2 (4)	C203—C204—H20E	109.5
N202—N201—Fe1	123.7 (3)	C203—C204—H20F	109.5
N604—C601—N601	108.9 (5)	H20E—C204—H20F	109.5
N604—C601—H601	125.5	C203—C204—H20G	109.5
N601—C601—H601	125.5	H20E—C204—H20G	109.5
N504—C501—N501	108.7 (5)	H20F—C204—H20G	109.5
N504—C501—H501	125.6	C603—C604—H60E	109.5
N501—C501—H501	125.6	C603—C604—H60F	109.5
N202—N203—N204	105.9 (5)	H60E—C604—H60F	109.5
N304—C302—C303	112.6 (4)	C603—C604—H60G	109.5
N304—C302—H30A	109.1	H60E—C604—H60G	109.5
C303—C302—H30A	109.1	H60F—C604—H60G	109.5
N304—C302—H30B	109.1	C103—C104—H10E	109.5
C303—C302—H30B	109.1	C103—C104—H10F	109.5
H30A—C302—H30B	107.8	H10E—C104—H10F	109.5
N603—N602—N601	109.4 (5)	C103—C104—H10G	109.5
N402—N403—N404	107.5 (5)	H10E—C104—H10G	109.5
C203—C202—N204	112.9 (5)	H10F—C104—H10G	109.5
C203—C202—H20A	109.0	C303—C304—H30E	109.5
N204—C202—H20A	109.0	C303—C304—H30F	109.5
C203—C202—H20B	109.0	H30E—C304—H30F	109.5
N204—C202—H20B	109.0	C303—C304—H30G	109.5
H20A—C202—H20B	107.8	H30E—C304—H30G	109.5
N303—N302—N301	108.5 (5)	H30F—C304—H30G	109.5
N103—N102—N101	109.9 (4)	F104—B100—F103	107.8 (5)
N404—C401—N401	108.7 (4)	F104—B100—F101	111.1 (5)
N404—C401—H401	125.7	F103—B100—F101	110.2 (5)
N401—C401—H401	125.7	F104—B100—F102	109.3 (5)
N604—C602—C603	112.3 (5)	F103—B100—F102	109.7 (5)
N604—C602—H60A	109.2	F101—B100—F102	108.9 (5)
C603—C602—H60A	109.2	F202—B200—F204	110.9 (6)
N604—C602—H60B	109.2	F202—B200—F201	110.2 (5)
C603—C602—H60B	109.2	F204—B200—F201	108.1 (6)
H60A—C602—H60B	107.9	F202—B200—F203	110.4 (5)
N304—C301—N301	108.2 (5)	F204—B200—F203	107.4 (5)
N304—C301—H301	125.9	F201—B200—F203	109.8 (5)
N301—C301—H301	125.9

N101—Fe1—N401—C401	98 (8)	N201—Fe1—N301—N302	−73.2 (5)
N201—Fe1—N401—C401	16.7 (5)	N501—Fe1—N301—N302	106.5 (5)
N501—Fe1—N401—C401	−164.0 (5)	N601—Fe1—N301—N302	−151 (45)
N601—Fe1—N401—C401	106.3 (5)	N101—Fe1—N201—C201	70.7 (5)
N301—Fe1—N401—C401	−73.6 (5)	N401—Fe1—N201—C201	−110.1 (5)
N101—Fe1—N401—N402	−79 (8)	N501—Fe1—N201—C201	−180 (100)
N201—Fe1—N401—N402	−161.0 (5)	N601—Fe1—N201—C201	160.5 (6)
N501—Fe1—N401—N402	18.3 (5)	N301—Fe1—N201—C201	−19.2 (6)
N601—Fe1—N401—N402	−71.4 (5)	N101—Fe1—N201—N202	−113.1 (5)
N301—Fe1—N401—N402	108.7 (5)	N401—Fe1—N201—N202	66.0 (5)
N101—Fe1—N601—C601	158.1 (6)	N501—Fe1—N201—N202	−4 (9)
N401—Fe1—N601—C601	−21.7 (6)	N601—Fe1—N201—N202	−23.4 (4)
N201—Fe1—N601—C601	67.2 (5)	N301—Fe1—N201—N202	157.0 (4)
N501—Fe1—N601—C601	−112.5 (5)	N603—N604—C601—N601	1.0 (7)
N301—Fe1—N601—C601	145 (19)	C602—N604—C601—N601	−179.8 (5)
N101—Fe1—N601—N602	−18.4 (4)	N602—N601—C601—N604	−0.6 (6)
N401—Fe1—N601—N602	161.8 (4)	Fe1—N601—C601—N604	−177.5 (4)
N201—Fe1—N601—N602	−109.3 (5)	N503—N504—C501—N501	1.2 (7)
N501—Fe1—N601—N602	71.0 (5)	C502—N504—C501—N501	177.6 (5)
N301—Fe1—N601—N602	−31 (19)	N502—N501—C501—N504	−0.8 (7)
N504—N503—N502—N501	0.6 (6)	Fe1—N501—C501—N504	−179.3 (4)
C601—N604—N603—N602	−1.0 (7)	C201—N204—N203—N202	2.6 (7)
C602—N604—N603—N602	179.7 (5)	C202—N204—N203—N202	173.2 (5)
C401—N401—N402—N403	−0.2 (7)	C301—N304—C302—C303	87.6 (8)
Fe1—N401—N402—N403	178.0 (4)	N303—N304—C302—C303	−89.7 (6)
N502—N503—N504—C501	−1.1 (7)	N604—N603—N602—N601	0.6 (6)
N502—N503—N504—C502	−177.9 (5)	C601—N601—N602—N603	−0.1 (6)
N503—N502—N501—C501	0.1 (7)	Fe1—N601—N602—N603	177.2 (4)
N503—N502—N501—Fe1	178.7 (4)	N401—N402—N403—N404	−0.9 (7)
N101—Fe1—N501—C501	110.6 (5)	C401—N404—N403—N402	1.7 (7)
N401—Fe1—N501—C501	−68.5 (5)	C402—N404—N403—N402	−176.7 (5)
N201—Fe1—N501—C501	1 (9)	C201—N204—C202—C203	−131.9 (7)
N601—Fe1—N501—C501	20.9 (6)	N203—N204—C202—C203	59.6 (7)
N301—Fe1—N501—C501	−159.5 (6)	N304—N303—N302—N301	−1.3 (6)
N101—Fe1—N501—N502	−67.6 (5)	C301—N301—N302—N303	0.3 (6)
N401—Fe1—N501—N502	113.3 (5)	Fe1—N301—N302—N303	−179.8 (4)
N201—Fe1—N501—N502	−177 (100)	N104—N103—N102—N101	1.4 (7)
N601—Fe1—N501—N502	−157.3 (4)	C101—N101—N102—N103	−0.3 (7)
N301—Fe1—N501—N502	22.3 (4)	Fe1—N101—N102—N103	176.7 (4)
C301—N304—N303—N302	1.8 (7)	N403—N404—C401—N401	−1.8 (7)
C302—N304—N303—N302	179.5 (5)	C402—N404—C401—N401	176.4 (5)
N102—N103—N104—C101	−2.1 (7)	N402—N401—C401—N404	1.2 (7)
N102—N103—N104—C102	180.0 (5)	Fe1—N401—C401—N404	−176.8 (4)
N401—Fe1—N101—C101	82 (8)	C601—N604—C602—C603	−116.5 (7)
N201—Fe1—N101—C101	164.0 (6)	N603—N604—C602—C603	62.7 (6)
N501—Fe1—N101—C101	−15.3 (6)	N303—N304—C301—N301	−1.6 (7)
N601—Fe1—N101—C101	74.4 (5)	C302—N304—C301—N301	−179.2 (6)
N301—Fe1—N101—C101	−105.7 (5)	N302—N301—C301—N304	0.8 (7)
N401—Fe1—N101—N102	−94 (8)	Fe1—N301—C301—N304	−179.1 (4)
N201—Fe1—N101—N102	−12.2 (5)	N203—N204—C201—N201	−2.5 (7)
N501—Fe1—N101—N102	168.5 (5)	C202—N204—C201—N201	−172.1 (5)
N601—Fe1—N101—N102	−101.8 (5)	N202—N201—C201—N204	1.4 (7)
N301—Fe1—N101—N102	78.1 (5)	Fe1—N201—C201—N204	178.1 (4)
C401—N404—C402—C403	107.5 (7)	N404—C402—C403—C404	−56.6 (5)
N403—N404—C402—C403	−74.5 (7)	C501—N504—C502—C503	116.2 (7)
N103—N104—C101—N101	1.9 (7)	N503—N504—C502—C503	−67.7 (7)
C102—N104—C101—N101	179.7 (5)	N204—N203—N202—N201	−1.7 (7)
N102—N101—C101—N104	−1.0 (7)	C201—N201—N202—N203	0.2 (7)
Fe1—N101—C101—N104	−177.7 (4)	Fe1—N201—N202—N203	−176.8 (4)
N101—Fe1—N301—C301	15.8 (6)	N604—C602—C603—C604	58.5 (6)
N401—Fe1—N301—C301	−164.4 (6)	N204—C202—C203—C204	−74.1 (6)
N201—Fe1—N301—C301	106.7 (5)	C101—N104—C102—C103	−100.8 (7)
N501—Fe1—N301—C301	−73.6 (5)	N103—N104—C102—C103	76.7 (6)
N601—Fe1—N301—C301	29 (19)	N104—C102—C103—C104	57.4 (6)
N101—Fe1—N301—N302	−164.1 (5)	N304—C302—C303—C304	−173.4 (4)
N401—Fe1—N301—N302	15.8 (5)	N504—C502—C503—C504	−56.8 (6)

(PTZ_LS-ord_C-1) top

Crystal data top

C₂₄H₄₈FeN₂₄·2(BF₄)	V = 4246.89 (9) Å³
M_r = 902.33	Z = 4
Triclinic, C1	F(000) = 1872
Hall symbol: -C 1	D_x = 1.411 Mg m⁻³
a = 16.3473 (2) Å	Mo Kα radiation, λ = 0.71073 Å
b = 16.3475 (2) Å	µ = 0.44 mm⁻¹
c = 16.3475 (2) Å	T = 84 K
α = 81.815 (1)°	Plate, violet
β = 98.175 (1)°	0.61 × 0.53 × 0.14 mm
γ = 98.180 (1)°

Data collection top

Oxford Diffraction Diffractometer with Sapphire3 detector	6402 independent reflections
Radiation source: fine-focus sealed tube	3391 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.009
Detector resolution: 16.0328 pixels mm^-1	θ_max = 25.1°, θ_min = 3.4°
ω – scan	h = −19→19
Absorption correction: multi-scan CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.29 Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −19→19
T_min = 0.774, T_max = 0.941	l = −19→19
13053 measured reflections

Refinement top

Refinement on F²	Primary atom site location: iterative
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.032	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.118	H-atom parameters constrained
S = 1.14	w = 1/[σ²(F_o²) + (0.0608P)² + 1.9945P] where P = (F_o² + 2F_c²)/3
6402 reflections	(Δ/σ)_max = 0.018
538 parameters	Δρ_max = 0.39 e Å⁻³
0 restraints	Δρ_min = −0.35 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
Fe1	0.499971 (19)	0.249981 (19)	0.249878 (19)	0.00824 (12)
N604	0.25743 (10)	0.28838 (10)	0.16747 (10)	0.0122 (4)
N401	0.51118 (10)	0.27550 (10)	0.12918 (10)	0.0102 (4)
N503	0.49279 (11)	−0.00208 (11)	0.25460 (11)	0.0167 (4)
N103	0.50471 (11)	0.24270 (11)	0.50205 (11)	0.0172 (4)
N601	0.37889 (10)	0.26130 (10)	0.22447 (10)	0.0107 (4)
N502	0.52735 (11)	0.07181 (11)	0.27059 (11)	0.0161 (4)
N603	0.24792 (11)	0.24494 (11)	0.24300 (11)	0.0170 (4)
N304	0.74252 (10)	0.21155 (10)	0.33265 (10)	0.0113 (4)
N402	0.47920 (11)	0.22279 (11)	0.07161 (10)	0.0150 (4)
N504	0.41749 (11)	0.00721 (10)	0.21123 (10)	0.0123 (4)
N501	0.47409 (10)	0.12905 (10)	0.23862 (10)	0.0130 (4)
N303	0.75167 (11)	0.25456 (11)	0.25734 (11)	0.0155 (4)
N104	0.46150 (10)	0.16739 (10)	0.49244 (10)	0.0124 (4)
N404	0.53832 (10)	0.33263 (10)	0.00756 (10)	0.0115 (4)
N101	0.48867 (10)	0.22423 (10)	0.37112 (10)	0.0114 (4)
C402	0.56130 (14)	0.39187 (13)	−0.06530 (13)	0.0163 (5)
H40A	0.5907	0.4442	−0.0460	0.020*
H40B	0.5100	0.4053	−0.1018	0.020*
N204	0.58249 (10)	0.49221 (10)	0.28806 (10)	0.0116 (4)
C101	0.45204 (12)	0.15684 (12)	0.41268 (12)	0.0106 (5)
H101	0.4238	0.1090	0.3893	0.013*
N301	0.62082 (10)	0.23894 (10)	0.27572 (10)	0.0110 (4)
N201	0.52555 (10)	0.37080 (10)	0.26121 (10)	0.0090 (4)
C601	0.33734 (12)	0.29774 (12)	0.15666 (13)	0.0122 (5)
H601	0.3607	0.3257	0.1087	0.015*
C501	0.40700 (13)	0.08721 (12)	0.20170 (12)	0.0110 (5)
H501	0.3593	0.1105	0.1731	0.013*
N203	0.50721 (11)	0.50171 (10)	0.24510 (11)	0.0158 (4)
C302	0.81493 (13)	0.18857 (14)	0.39127 (13)	0.0170 (5)
H30A	0.7955	0.1592	0.4436	0.020*
H30B	0.8513	0.2399	0.4048	0.020*
N602	0.32143 (11)	0.22928 (11)	0.27738 (11)	0.0162 (4)
N403	0.49534 (11)	0.25699 (11)	−0.00184 (11)	0.0160 (4)
C202	0.64194 (13)	0.56483 (12)	0.31146 (13)	0.0146 (5)
H20A	0.6559	0.6013	0.2603	0.018*
H20B	0.6940	0.5452	0.3413	0.018*
N302	0.67871 (11)	0.27074 (11)	0.22289 (11)	0.0144 (4)
N102	0.52059 (11)	0.27734 (11)	0.42885 (11)	0.0162 (4)
C401	0.54775 (12)	0.34292 (13)	0.08671 (12)	0.0115 (5)
H401	0.5761	0.3908	0.1099	0.014*
C602	0.18479 (13)	0.31131 (13)	0.10807 (13)	0.0155 (5)
H60A	0.1484	0.2600	0.0943	0.019*
H60B	0.2043	0.3410	0.0559	0.019*
C301	0.66313 (13)	0.20217 (12)	0.34287 (12)	0.0111 (5)
H301	0.6399	0.1736	0.3907	0.013*
C201	0.59316 (13)	0.41310 (13)	0.29738 (12)	0.0114 (5)
H201	0.6413	0.3900	0.3253	0.014*
C403	0.61659 (14)	0.35657 (15)	−0.11472 (14)	0.0203 (5)
H40C	0.6302	0.3982	−0.1626	0.024*
H40D	0.5853	0.3065	−0.1373	0.024*
C502	0.35874 (14)	−0.06549 (13)	0.18857 (14)	0.0183 (6)
H50A	0.3063	−0.0462	0.1592	0.022*
H50B	0.3454	−0.1018	0.2400	0.022*
N202	0.47304 (11)	0.42888 (11)	0.22909 (11)	0.0150 (4)
C404	0.69719 (15)	0.33303 (15)	−0.06440 (16)	0.0259 (6)
H40E	0.7269	0.3812	−0.0386	0.039*
H40F	0.7321	0.3158	−0.1012	0.039*
H40G	0.6846	0.2870	−0.0209	0.039*
C603	0.13522 (13)	0.36603 (14)	0.14338 (14)	0.0185 (5)
H60C	0.1130	0.3346	0.1936	0.022*
H60D	0.0872	0.3794	0.1019	0.022*
C203	0.60657 (14)	0.61431 (13)	0.36621 (14)	0.0198 (6)
H20C	0.5566	0.6368	0.3346	0.024*
H20D	0.6482	0.6622	0.3798	0.024*
C102	0.43845 (13)	0.10838 (13)	0.56506 (13)	0.0165 (5)
H10A	0.4897	0.0946	0.6014	0.020*
H10B	0.4087	0.0562	0.5456	0.020*
C103	0.38384 (14)	0.14327 (14)	0.61487 (13)	0.0189 (5)
H10C	0.4152	0.1933	0.6374	0.023*
H10D	0.3704	0.1015	0.6627	0.023*
C303	0.81430 (16)	0.05306 (14)	0.33317 (15)	0.0265 (6)
H30C	0.7884	0.0234	0.3813	0.040*
H30D	0.8509	0.0179	0.3158	0.040*
H30E	0.7708	0.0660	0.2872	0.040*
C503	0.39345 (14)	−0.11545 (13)	0.13338 (14)	0.0184 (5)
H50C	0.3516	−0.1632	0.1199	0.022*
H50D	0.4436	−0.1380	0.1644	0.022*
C504	0.41632 (16)	−0.06440 (16)	0.05272 (14)	0.0259 (6)
H50E	0.3677	−0.0393	0.0232	0.039*
H50F	0.4342	−0.1007	0.0176	0.039*
H50G	0.4618	−0.0203	0.0654	0.039*
C204	0.58269 (16)	0.56419 (16)	0.44690 (15)	0.0266 (6)
H20E	0.5373	0.5200	0.4342	0.040*
H20F	0.5643	0.6010	0.4812	0.040*
H20G	0.6310	0.5393	0.4773	0.040*
C604	0.18564 (16)	0.44732 (15)	0.16672 (15)	0.0257 (6)
H60E	0.2302	0.4349	0.2117	0.039*
H60F	0.1490	0.4816	0.1854	0.039*
H60G	0.2100	0.4777	0.1180	0.039*
C104	0.30286 (15)	0.16684 (15)	0.56459 (16)	0.0262 (6)
H10E	0.3153	0.2139	0.5221	0.039*
H10F	0.2674	0.1826	0.6018	0.039*
H10G	0.2739	0.1192	0.5376	0.039*
C304	0.86499 (13)	0.13334 (14)	0.35678 (14)	0.0194 (5)
H30F	0.9124	0.1196	0.3989	0.023*
H30G	0.8881	0.1645	0.3069	0.023*
B100	0.81750 (15)	0.43254 (15)	0.43192 (16)	0.0134 (6)
F101	0.76319 (8)	0.37093 (8)	0.39618 (9)	0.0317 (4)
F102	0.85355 (9)	0.48691 (8)	0.37057 (8)	0.0310 (4)
F103	0.87951 (8)	0.39611 (9)	0.48681 (8)	0.0309 (4)
F104	0.77452 (9)	0.47529 (9)	0.47526 (9)	0.0335 (4)
B200	0.18214 (15)	0.06807 (17)	0.06730 (16)	0.0162 (6)
F201	0.12068 (8)	0.10344 (9)	0.01317 (8)	0.0312 (4)
F202	0.22545 (9)	0.02441 (9)	0.02451 (9)	0.0348 (4)
F203	0.14613 (9)	0.01320 (8)	0.12937 (8)	0.0314 (4)
F204	0.23697 (8)	0.12964 (8)	0.10321 (9)	0.0301 (4)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Fe1	0.00921 (16)	0.00714 (16)	0.00746 (16)	0.00030 (11)	0.00058 (11)	0.00091 (11)
N604	0.0146 (9)	0.0097 (8)	0.0116 (9)	0.0018 (7)	−0.0006 (8)	−0.0015 (7)
N401	0.0109 (8)	0.0105 (8)	0.0094 (8)	0.0026 (7)	0.0005 (7)	−0.0014 (7)
N503	0.0188 (10)	0.0131 (9)	0.0173 (9)	0.0025 (8)	0.0000 (8)	−0.0004 (8)
N103	0.0193 (9)	0.0180 (10)	0.0131 (9)	−0.0018 (8)	0.0023 (8)	−0.0015 (8)
N601	0.0115 (8)	0.0107 (8)	0.0096 (8)	−0.0015 (7)	0.0028 (7)	−0.0013 (7)
N502	0.0166 (9)	0.0109 (9)	0.0183 (10)	0.0011 (8)	−0.0022 (8)	0.0011 (8)
N603	0.0146 (9)	0.0186 (10)	0.0166 (10)	0.0018 (8)	0.0027 (8)	0.0025 (8)
N304	0.0095 (9)	0.0125 (9)	0.0119 (9)	0.0012 (7)	0.0018 (7)	−0.0013 (8)
N402	0.0178 (9)	0.0151 (9)	0.0109 (9)	−0.0010 (8)	−0.0006 (8)	−0.0025 (8)
N504	0.0148 (9)	0.0104 (9)	0.0121 (9)	0.0010 (8)	0.0041 (8)	−0.0003 (7)
N501	0.0116 (9)	0.0135 (9)	0.0128 (9)	0.0011 (8)	0.0013 (7)	0.0011 (8)
N303	0.0132 (9)	0.0180 (9)	0.0150 (9)	0.0020 (8)	0.0043 (8)	0.0012 (8)
N104	0.0143 (9)	0.0112 (9)	0.0108 (9)	0.0017 (8)	0.0014 (7)	0.0017 (7)
N404	0.0127 (9)	0.0124 (9)	0.0090 (9)	0.0018 (7)	0.0018 (7)	0.0011 (7)
N101	0.0100 (8)	0.0108 (9)	0.0134 (9)	0.0013 (7)	0.0006 (7)	−0.0016 (7)
C402	0.0229 (12)	0.0157 (11)	0.0091 (10)	0.0019 (10)	0.0042 (9)	0.0041 (9)
N204	0.0126 (9)	0.0100 (9)	0.0107 (9)	−0.0012 (7)	0.0002 (7)	0.0003 (7)
C101	0.0126 (10)	0.0088 (10)	0.0107 (10)	0.0033 (9)	0.0010 (9)	−0.0003 (9)
N301	0.0135 (9)	0.0063 (8)	0.0124 (9)	0.0008 (7)	0.0012 (7)	0.0002 (7)
N201	0.0122 (8)	0.0096 (8)	0.0054 (8)	0.0034 (7)	0.0027 (7)	0.0020 (7)
C601	0.0113 (10)	0.0108 (10)	0.0137 (10)	0.0004 (9)	0.0003 (9)	−0.0016 (9)
C501	0.0117 (10)	0.0098 (10)	0.0118 (10)	0.0027 (9)	0.0017 (9)	−0.0001 (9)
N203	0.0166 (9)	0.0105 (9)	0.0201 (10)	0.0032 (8)	0.0001 (8)	−0.0017 (8)
C302	0.0140 (11)	0.0218 (12)	0.0141 (11)	0.0042 (10)	−0.0046 (9)	−0.0030 (10)
N602	0.0144 (9)	0.0181 (10)	0.0141 (9)	−0.0004 (8)	0.0050 (8)	0.0051 (8)
N403	0.0221 (10)	0.0136 (9)	0.0119 (9)	−0.0005 (8)	0.0023 (8)	−0.0024 (8)
C202	0.0157 (11)	0.0081 (10)	0.0204 (12)	−0.0018 (9)	0.0054 (10)	−0.0028 (10)
N302	0.0126 (9)	0.0153 (9)	0.0150 (9)	0.0019 (8)	0.0026 (8)	0.0003 (8)
N102	0.0185 (10)	0.0162 (9)	0.0124 (9)	−0.0022 (8)	0.0019 (8)	−0.0014 (8)
C401	0.0120 (10)	0.0115 (10)	0.0121 (11)	0.0025 (9)	0.0042 (9)	−0.0012 (9)
C602	0.0112 (10)	0.0173 (11)	0.0171 (11)	0.0030 (9)	−0.0025 (9)	−0.0017 (10)
C301	0.0157 (11)	0.0100 (10)	0.0072 (10)	0.0011 (9)	0.0009 (8)	−0.0004 (9)
C201	0.0126 (10)	0.0137 (10)	0.0081 (10)	0.0006 (9)	0.0040 (9)	−0.0005 (9)
C403	0.0279 (13)	0.0223 (12)	0.0123 (11)	0.0030 (11)	0.0092 (10)	−0.0014 (10)
C502	0.0188 (11)	0.0126 (11)	0.0206 (12)	−0.0061 (10)	0.0016 (10)	−0.0010 (10)
N202	0.0165 (9)	0.0116 (9)	0.0164 (9)	0.0049 (8)	0.0003 (8)	0.0011 (8)
C404	0.0219 (12)	0.0276 (13)	0.0319 (14)	0.0083 (11)	0.0117 (11)	−0.0021 (11)
C603	0.0143 (11)	0.0258 (12)	0.0174 (11)	0.0104 (10)	0.0017 (10)	−0.0022 (10)
C203	0.0199 (12)	0.0131 (11)	0.0271 (13)	−0.0003 (10)	0.0034 (11)	−0.0062 (11)
C102	0.0209 (11)	0.0155 (11)	0.0118 (11)	0.0054 (10)	0.0028 (9)	0.0064 (10)
C103	0.0279 (13)	0.0160 (11)	0.0136 (11)	0.0035 (10)	0.0087 (10)	0.0025 (10)
C303	0.0378 (15)	0.0192 (12)	0.0258 (13)	0.0105 (11)	0.0024 (12)	−0.0088 (11)
C503	0.0196 (11)	0.0131 (11)	0.0251 (13)	0.0032 (10)	0.0046 (10)	−0.0084 (11)
C504	0.0278 (13)	0.0326 (14)	0.0209 (12)	0.0016 (11)	0.0104 (11)	−0.0109 (11)
C204	0.0278 (13)	0.0318 (14)	0.0229 (13)	0.0035 (11)	0.0065 (11)	−0.0098 (11)
C604	0.0304 (13)	0.0233 (13)	0.0264 (13)	0.0114 (11)	0.0031 (11)	−0.0055 (11)
C104	0.0261 (13)	0.0233 (13)	0.0332 (14)	0.0084 (11)	0.0130 (12)	−0.0019 (11)
C304	0.0148 (11)	0.0242 (12)	0.0201 (12)	0.0061 (10)	0.0014 (10)	−0.0026 (10)
B100	0.0173 (12)	0.0081 (11)	0.0140 (12)	0.0019 (11)	0.0015 (11)	0.0016 (11)
F101	0.0254 (7)	0.0203 (7)	0.0469 (9)	−0.0018 (6)	−0.0074 (7)	−0.0125 (7)
F102	0.0458 (9)	0.0239 (7)	0.0204 (7)	−0.0080 (7)	0.0121 (7)	0.0026 (6)
F103	0.0239 (7)	0.0443 (9)	0.0225 (7)	0.0134 (7)	0.0006 (6)	0.0093 (7)
F104	0.0362 (8)	0.0354 (9)	0.0349 (8)	0.0120 (8)	0.0115 (7)	−0.0101 (7)
B200	0.0140 (12)	0.0202 (13)	0.0126 (12)	−0.0008 (11)	0.0002 (11)	0.0001 (11)
F201	0.0206 (7)	0.0466 (9)	0.0238 (7)	0.0125 (7)	−0.0023 (6)	0.0076 (7)
F202	0.0374 (9)	0.0365 (9)	0.0358 (9)	0.0108 (8)	0.0114 (8)	−0.0097 (8)
F203	0.0487 (9)	0.0221 (7)	0.0206 (7)	−0.0074 (7)	0.0132 (7)	0.0039 (6)
F204	0.0229 (7)	0.0208 (7)	0.0455 (9)	0.0002 (6)	−0.0051 (7)	−0.0118 (7)

Geometric parameters (Å, º) top

Fe1—N401	1.9868 (16)	C602—C603	1.509 (3)
Fe1—N201	1.9892 (16)	C602—H60A	0.9900
Fe1—N301	1.9891 (17)	C602—H60B	0.9900
Fe1—N501	1.9912 (17)	C301—H301	0.9500
Fe1—N601	1.9933 (17)	C201—H201	0.9500
Fe1—N101	1.9960 (17)	C403—C404	1.519 (3)
N604—C601	1.328 (3)	C403—H40C	0.9900
N604—N603	1.351 (2)	C403—H40D	0.9900
N604—C602	1.479 (2)	C502—C503	1.513 (3)
N401—C401	1.329 (3)	C502—H50A	0.9900
N401—N402	1.365 (2)	C502—H50B	0.9900
N503—N502	1.304 (2)	C404—H40E	0.9800
N503—N504	1.347 (2)	C404—H40F	0.9800
N103—N102	1.294 (2)	C404—H40G	0.9800
N103—N104	1.347 (2)	C603—C604	1.528 (3)
N601—C601	1.326 (3)	C603—H60C	0.9900
N601—N602	1.366 (2)	C603—H60D	0.9900
N502—N501	1.368 (2)	C203—C204	1.520 (3)
N603—N602	1.296 (2)	C203—H20C	0.9900
N304—C301	1.317 (3)	C203—H20D	0.9900
N304—N303	1.345 (2)	C102—C103	1.506 (3)
N304—C302	1.470 (2)	C102—H10A	0.9900
N402—N403	1.297 (2)	C102—H10B	0.9900
N504—C501	1.327 (3)	C103—C104	1.524 (3)
N504—C502	1.474 (3)	C103—H10C	0.9900
N501—C501	1.323 (3)	C103—H10D	0.9900
N303—N302	1.291 (2)	C303—C304	1.517 (3)
N104—C101	1.324 (3)	C303—H30C	0.9800
N104—C102	1.476 (2)	C303—H30D	0.9800
N404—C401	1.313 (3)	C303—H30E	0.9800
N404—N403	1.350 (2)	C503—C504	1.521 (3)
N404—C402	1.481 (2)	C503—H50C	0.9900
N101—C101	1.322 (2)	C503—H50D	0.9900
N101—N102	1.372 (2)	C504—H50E	0.9800
C402—C403	1.514 (3)	C504—H50F	0.9800
C402—H40A	0.9900	C504—H50G	0.9800
C402—H40B	0.9900	C204—H20E	0.9800
N204—C201	1.314 (3)	C204—H20F	0.9800
N204—N203	1.345 (2)	C204—H20G	0.9800
N204—C202	1.482 (2)	C604—H60E	0.9800
C101—H101	0.9500	C604—H60F	0.9800
N301—C301	1.326 (2)	C604—H60G	0.9800
N301—N302	1.370 (2)	C104—H10E	0.9800
N201—C201	1.328 (3)	C104—H10F	0.9800
N201—N202	1.370 (2)	C104—H10G	0.9800
C601—H601	0.9500	C304—H30F	0.9900
C501—H501	0.9500	C304—H30G	0.9900
N203—N202	1.287 (2)	B100—F104	1.381 (3)
C302—C304	1.513 (3)	B100—F101	1.382 (3)
C302—H30A	0.9900	B100—F102	1.381 (3)
C302—H30B	0.9900	B100—F103	1.396 (3)
C202—C203	1.509 (3)	B200—F201	1.376 (3)
C202—H20A	0.9900	B200—F202	1.388 (3)
C202—H20B	0.9900	B200—F204	1.387 (3)
C401—H401	0.9500	B200—F203	1.393 (3)

N401—Fe1—N201	89.60 (7)	N204—C201—N201	108.64 (18)
N401—Fe1—N301	90.59 (7)	N204—C201—H201	125.7
N201—Fe1—N301	89.42 (7)	N201—C201—H201	125.7
N401—Fe1—N501	90.47 (7)	C402—C403—C404	113.82 (19)
N201—Fe1—N501	179.85 (8)	C402—C403—H40C	108.8
N301—Fe1—N501	90.71 (7)	C404—C403—H40C	108.8
N401—Fe1—N601	89.63 (7)	C402—C403—H40D	108.8
N201—Fe1—N601	90.42 (7)	C404—C403—H40D	108.8
N301—Fe1—N601	179.73 (8)	H40C—C403—H40D	107.7
N501—Fe1—N601	89.45 (7)	N504—C502—C503	112.32 (18)
N401—Fe1—N101	179.94 (10)	N504—C502—H50A	109.1
N201—Fe1—N101	90.45 (7)	C503—C502—H50A	109.1
N301—Fe1—N101	89.42 (7)	N504—C502—H50B	109.1
N501—Fe1—N101	89.48 (7)	C503—C502—H50B	109.1
N601—Fe1—N101	90.36 (7)	H50A—C502—H50B	107.9
C601—N604—N603	108.96 (16)	N203—N202—N201	110.02 (16)
C601—N604—C602	129.38 (17)	C403—C404—H40E	109.5
N603—N604—C602	121.39 (16)	C403—C404—H40F	109.5
C401—N401—N402	105.59 (16)	H40E—C404—H40F	109.5
C401—N401—Fe1	130.35 (14)	C403—C404—H40G	109.5
N402—N401—Fe1	124.05 (13)	H40E—C404—H40G	109.5
N502—N503—N504	106.93 (16)	H40F—C404—H40G	109.5
N102—N103—N104	106.92 (16)	C602—C603—C604	113.61 (19)
C601—N601—N602	106.42 (16)	C602—C603—H60C	108.8
C601—N601—Fe1	129.59 (14)	C604—C603—H60C	108.8
N602—N601—Fe1	123.98 (13)	C602—C603—H60D	108.8
N503—N502—N501	109.51 (16)	C604—C603—H60D	108.8
N602—N603—N604	106.74 (16)	H60C—C603—H60D	107.7
C301—N304—N303	108.50 (16)	C202—C203—C204	113.83 (19)
C301—N304—C302	129.95 (17)	C202—C203—H20C	108.8
N303—N304—C302	121.34 (16)	C204—C203—H20C	108.8
N403—N402—N401	109.91 (16)	C202—C203—H20D	108.8
C501—N504—N503	108.68 (17)	C204—C203—H20D	108.8
C501—N504—C502	129.91 (18)	H20C—C203—H20D	107.7
N503—N504—C502	121.16 (17)	N104—C102—C103	112.19 (17)
C501—N501—N502	106.23 (16)	N104—C102—H10A	109.2
C501—N501—Fe1	130.20 (14)	C103—C102—H10A	109.2
N502—N501—Fe1	123.57 (13)	N104—C102—H10B	109.2
N302—N303—N304	107.26 (16)	C103—C102—H10B	109.2
C101—N104—N103	108.97 (16)	H10A—C102—H10B	107.9
C101—N104—C102	129.66 (18)	C102—C103—C104	113.50 (19)
N103—N104—C102	121.14 (17)	C102—C103—H10C	108.9
C401—N404—N403	108.76 (16)	C104—C103—H10C	108.9
C401—N404—C402	129.77 (18)	C102—C103—H10D	108.9
N403—N404—C402	121.27 (16)	C104—C103—H10D	108.9
C101—N101—N102	106.20 (16)	H10C—C103—H10D	107.7
C101—N101—Fe1	129.85 (14)	C304—C303—H30C	109.5
N102—N101—Fe1	123.95 (13)	C304—C303—H30D	109.5
N404—C402—C403	111.79 (17)	H30C—C303—H30D	109.5
N404—C402—H40A	109.3	C304—C303—H30E	109.5
C403—C402—H40A	109.3	H30C—C303—H30E	109.5
N404—C402—H40B	109.3	H30D—C303—H30E	109.5
C403—C402—H40B	109.3	C502—C503—C504	112.93 (19)
H40A—C402—H40B	107.9	C502—C503—H50C	109.0
C201—N204—N203	109.03 (16)	C504—C503—H50C	109.0
C201—N204—C202	129.30 (18)	C502—C503—H50D	109.0
N203—N204—C202	121.46 (16)	C504—C503—H50D	109.0
N101—C101—N104	108.33 (18)	H50C—C503—H50D	107.8
N101—C101—H101	125.8	C503—C504—H50E	109.5
N104—C101—H101	125.8	C503—C504—H50F	109.5
C301—N301—N302	105.45 (16)	H50E—C504—H50F	109.5
C301—N301—Fe1	130.44 (14)	C503—C504—H50G	109.5
N302—N301—Fe1	124.12 (12)	H50E—C504—H50G	109.5
C201—N201—N202	105.46 (16)	H50F—C504—H50G	109.5
C201—N201—Fe1	130.24 (14)	C203—C204—H20E	109.5
N202—N201—Fe1	124.29 (13)	C203—C204—H20F	109.5
N601—C601—N604	108.09 (18)	H20E—C204—H20F	109.5
N601—C601—H601	126.0	C203—C204—H20G	109.5
N604—C601—H601	126.0	H20E—C204—H20G	109.5
N501—C501—N504	108.64 (18)	H20F—C204—H20G	109.5
N501—C501—H501	125.7	C603—C604—H60E	109.5
N504—C501—H501	125.7	C603—C604—H60F	109.5
N202—N203—N204	106.85 (16)	H60E—C604—H60F	109.5
N304—C302—C304	112.56 (17)	C603—C604—H60G	109.5
N304—C302—H30A	109.1	H60E—C604—H60G	109.5
C304—C302—H30A	109.1	H60F—C604—H60G	109.5
N304—C302—H30B	109.1	C103—C104—H10E	109.5
C304—C302—H30B	109.1	C103—C104—H10F	109.5
H30A—C302—H30B	107.8	H10E—C104—H10F	109.5
N603—N602—N601	109.79 (16)	C103—C104—H10G	109.5
N402—N403—N404	106.76 (16)	H10E—C104—H10G	109.5
N204—C202—C203	111.78 (17)	H10F—C104—H10G	109.5
N204—C202—H20A	109.3	C302—C304—C303	113.20 (19)
C203—C202—H20A	109.3	C302—C304—H30F	108.9
N204—C202—H20B	109.3	C303—C304—H30F	108.9
C203—C202—H20B	109.3	C302—C304—H30G	108.9
H20A—C202—H20B	107.9	C303—C304—H30G	108.9
N303—N302—N301	109.73 (16)	H30F—C304—H30G	107.8
N103—N102—N101	109.57 (16)	F104—B100—F101	109.45 (19)
N404—C401—N401	108.98 (18)	F104—B100—F102	109.70 (18)
N404—C401—H401	125.5	F101—B100—F102	109.70 (19)
N401—C401—H401	125.5	F104—B100—F103	109.28 (19)
N604—C602—C603	111.67 (17)	F101—B100—F103	109.25 (18)
N604—C602—H60A	109.3	F102—B100—F103	109.45 (19)
C603—C602—H60A	109.3	F201—B200—F202	109.7 (2)
N604—C602—H60B	109.3	F201—B200—F204	109.9 (2)
C603—C602—H60B	109.3	F202—B200—F204	109.25 (19)
H60A—C602—H60B	107.9	F201—B200—F203	109.42 (19)
N304—C301—N301	109.05 (18)	F202—B200—F203	109.0 (2)
N304—C301—H301	125.5	F204—B200—F203	109.52 (19)
N301—C301—H301	125.5

N201—Fe1—N401—C401	18.40 (18)	N501—Fe1—N301—N302	109.42 (15)
N301—Fe1—N401—C401	−71.02 (18)	N601—Fe1—N301—N302	−124 (20)
N501—Fe1—N401—C401	−161.73 (18)	N101—Fe1—N301—N302	−161.11 (16)
N601—Fe1—N401—C401	108.82 (18)	N401—Fe1—N201—C201	−108.40 (18)
N101—Fe1—N401—C401	−173 (100)	N301—Fe1—N201—C201	−17.81 (18)
N201—Fe1—N401—N402	−160.78 (16)	N501—Fe1—N201—C201	133 (49)
N301—Fe1—N401—N402	109.80 (15)	N601—Fe1—N201—C201	161.97 (18)
N501—Fe1—N401—N402	19.09 (16)	N101—Fe1—N201—C201	71.61 (18)
N601—Fe1—N401—N402	−70.36 (16)	N401—Fe1—N201—N202	70.09 (15)
N101—Fe1—N401—N402	8 (91)	N301—Fe1—N201—N202	160.68 (16)
N401—Fe1—N601—C601	−18.03 (18)	N501—Fe1—N201—N202	−48 (47)
N201—Fe1—N601—C601	71.57 (18)	N601—Fe1—N201—N202	−19.54 (16)
N301—Fe1—N601—C601	125 (20)	N101—Fe1—N201—N202	−109.90 (15)
N501—Fe1—N601—C601	−108.50 (18)	N602—N601—C601—N604	−0.1 (2)
N101—Fe1—N601—C601	162.02 (18)	Fe1—N601—C601—N604	178.89 (14)
N401—Fe1—N601—N602	160.76 (16)	N603—N604—C601—N601	−0.4 (2)
N201—Fe1—N601—N602	−109.64 (16)	C602—N604—C601—N601	−174.39 (19)
N301—Fe1—N601—N602	−56 (20)	N502—N501—C501—N504	0.8 (2)
N501—Fe1—N601—N602	70.29 (16)	Fe1—N501—C501—N504	−179.12 (14)
N101—Fe1—N601—N602	−19.19 (16)	N503—N504—C501—N501	−0.4 (2)
N504—N503—N502—N501	0.8 (2)	C502—N504—C501—N501	173.90 (19)
C601—N604—N603—N602	0.7 (2)	C201—N204—N203—N202	0.2 (2)
C602—N604—N603—N602	175.26 (17)	C202—N204—N203—N202	175.34 (17)
C401—N401—N402—N403	−0.3 (2)	C301—N304—C302—C304	125.0 (2)
Fe1—N401—N402—N403	179.02 (13)	N303—N304—C302—C304	−60.8 (3)
N502—N503—N504—C501	−0.3 (2)	N604—N603—N602—N601	−0.7 (2)
N502—N503—N504—C502	−175.15 (18)	C601—N601—N602—N603	0.5 (2)
N503—N502—N501—C501	−1.0 (2)	Fe1—N601—N602—N603	−178.53 (13)
N503—N502—N501—Fe1	178.92 (13)	N401—N402—N403—N404	0.1 (2)
N401—Fe1—N501—C501	−70.63 (19)	C401—N404—N403—N402	0.2 (2)
N201—Fe1—N501—C501	47 (47)	C402—N404—N403—N402	−175.08 (17)
N301—Fe1—N501—C501	−161.22 (19)	C201—N204—C202—C203	−125.5 (2)
N601—Fe1—N501—C501	18.99 (19)	N203—N204—C202—C203	60.4 (3)
N101—Fe1—N501—C501	109.36 (19)	N304—N303—N302—N301	0.5 (2)
N401—Fe1—N501—N502	109.42 (16)	C301—N301—N302—N303	−0.8 (2)
N201—Fe1—N501—N502	−132 (49)	Fe1—N301—N302—N303	179.15 (13)
N301—Fe1—N501—N502	18.82 (16)	N104—N103—N102—N101	−0.8 (2)
N601—Fe1—N501—N502	−160.96 (16)	C101—N101—N102—N103	0.8 (2)
N101—Fe1—N501—N502	−70.59 (16)	Fe1—N101—N102—N103	−178.72 (13)
C301—N304—N303—N302	0.0 (2)	N403—N404—C401—N401	−0.4 (2)
C302—N304—N303—N302	−175.32 (17)	C402—N404—C401—N401	174.34 (18)
N102—N103—N104—C101	0.4 (2)	N402—N401—C401—N404	0.5 (2)
N102—N103—N104—C102	175.49 (17)	Fe1—N401—C401—N404	−178.84 (13)
N401—Fe1—N101—C101	−7 (91)	C601—N604—C602—C603	−125.8 (2)
N201—Fe1—N101—C101	161.56 (18)	N603—N604—C602—C603	60.9 (2)
N301—Fe1—N101—C101	−109.03 (18)	N303—N304—C301—N301	−0.5 (2)
N501—Fe1—N101—C101	−18.32 (18)	C302—N304—C301—N301	174.30 (19)
N601—Fe1—N101—C101	71.13 (18)	N302—N301—C301—N304	0.7 (2)
N401—Fe1—N101—N102	172 (100)	Fe1—N301—C301—N304	−179.15 (14)
N201—Fe1—N101—N102	−18.99 (16)	N203—N204—C201—N201	−0.2 (2)
N301—Fe1—N101—N102	70.42 (16)	C202—N204—C201—N201	−174.85 (18)
N501—Fe1—N101—N102	161.14 (16)	N202—N201—C201—N204	0.1 (2)
N601—Fe1—N101—N102	−109.41 (16)	Fe1—N201—C201—N204	178.84 (14)
C401—N404—C402—C403	125.0 (2)	N404—C402—C403—C404	−58.5 (2)
N403—N404—C402—C403	−60.8 (3)	C501—N504—C502—C503	125.1 (2)
N102—N101—C101—N104	−0.6 (2)	N503—N504—C502—C503	−61.2 (3)
Fe1—N101—C101—N104	178.97 (13)	N204—N203—N202—N201	−0.1 (2)
N103—N104—C101—N101	0.1 (2)	C201—N201—N202—N203	0.0 (2)
C102—N104—C101—N101	−174.41 (18)	Fe1—N201—N202—N203	−178.82 (13)
N401—Fe1—N301—C301	−161.18 (18)	N604—C602—C603—C604	59.0 (2)
N201—Fe1—N301—C301	109.22 (18)	N204—C202—C203—C204	58.9 (2)
N501—Fe1—N301—C301	−70.71 (18)	C101—N104—C102—C103	−125.4 (2)
N601—Fe1—N301—C301	56 (20)	N103—N104—C102—C103	60.6 (3)
N101—Fe1—N301—C301	18.77 (18)	N104—C102—C103—C104	58.7 (2)
N401—Fe1—N301—N302	18.94 (16)	N504—C502—C503—C504	−58.5 (2)
N201—Fe1—N301—N302	−70.65 (15)	N304—C302—C304—C303	−58.2 (2)

(PTZ_LS-ord_R-3) top

Crystal data top

C₂₄H₄₈FeN₂₄·2(BF₄)	F(000) = 1404
M_r = 902.33	D_x = 1.412 Mg m⁻³
Hexagonal, R3	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -R 3	µ = 0.44 mm⁻¹
a = 10.7023 (2) Å	T = 84 K
c = 32.0931 (15) Å	Plate, violet
V = 3183.44 (17) Å³	0.61 × 0.53 × 0.14 mm
Z = 3

Data collection top

Oxford Diffraction Diffractometer with Sapphire3 detector	1105 independent reflections
Radiation source: fine-focus sealed tube	1099 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.011
Detector resolution: 16.0328 pixels mm^-1	θ_max = 25.0°, θ_min = 3.4°
ω – scan	h = −12→12
Absorption correction: multi-scan CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.29 Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.	k = −12→12
T_min = 0.774, T_max = 0.941	l = −28→26
6536 measured reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.025	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.067	H atoms treated by a mixture of independent and constrained refinement
S = 0.97	w = 1/[σ²(F_o²) + (0.0368P)² + 7.1948P] where P = (F_o² + 2F_c²)/3
1105 reflections	(Δ/σ)_max < 0.001
91 parameters	Δρ_max = 0.25 e Å⁻³
0 restraints	Δρ_min = −0.25 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
Fe1	0.0000	1.0000	0.0000	0.00906 (16)
N1	0.04844 (11)	0.87760 (12)	0.03551 (4)	0.0115 (3)
N2	0.16484 (12)	0.93107 (12)	0.06167 (4)	0.0161 (3)
N3	0.16950 (12)	0.82575 (12)	0.08001 (4)	0.0173 (3)
N4	0.05541 (12)	0.70258 (12)	0.06607 (4)	0.0126 (3)
C1	−0.01721 (14)	0.73544 (14)	0.03917 (5)	0.0119 (3)
H1	−0.1023	0.6683	0.0249	0.014*
C2	0.03365 (16)	0.56000 (15)	0.07827 (5)	0.0167 (4)
H2A	0.1172	0.5516	0.0688	0.020*
H2B	−0.0537	0.4836	0.0643	0.020*
C3	0.01692 (17)	0.53692 (16)	0.12481 (5)	0.0202 (4)
H3A	0.0028	0.4403	0.1313	0.024*
H3B	0.1071	0.6095	0.1386	0.024*
C4	−0.10880 (18)	0.54811 (18)	0.14268 (6)	0.0272 (4)
H4A	−0.0908	0.6467	0.1390	0.041*
H4B	−0.1188	0.5245	0.1724	0.041*
H4C	−0.1978	0.4804	0.1281	0.041*
B1	0.6667	0.3333	0.01567 (11)	0.0154 (7)
F1	0.6667	0.3333	0.05870 (6)	0.0344 (5)
F2	0.76145 (10)	0.29031 (11)	0.00127 (3)	0.0317 (3)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Fe1	0.00754 (17)	0.00754 (17)	0.0121 (4)	0.00377 (9)	0.000	0.000
N1	0.0094 (5)	0.0125 (5)	0.0127 (8)	0.0054 (4)	0.0006 (4)	−0.0006 (4)
N2	0.0132 (6)	0.0151 (6)	0.0195 (9)	0.0066 (5)	−0.0033 (5)	0.0006 (5)
N3	0.0151 (6)	0.0150 (6)	0.0209 (10)	0.0070 (5)	−0.0040 (5)	0.0004 (5)
N4	0.0126 (6)	0.0119 (6)	0.0143 (9)	0.0069 (5)	0.0004 (5)	0.0005 (5)
C1	0.0119 (6)	0.0125 (6)	0.0118 (10)	0.0064 (5)	0.0005 (5)	−0.0006 (5)
C2	0.0218 (7)	0.0133 (7)	0.0196 (12)	0.0121 (6)	−0.0001 (6)	0.0019 (6)
C3	0.0268 (8)	0.0175 (7)	0.0180 (12)	0.0124 (6)	−0.0026 (6)	0.0026 (6)
C4	0.0332 (9)	0.0269 (8)	0.0198 (12)	0.0138 (7)	0.0074 (7)	0.0022 (7)
B1	0.0140 (8)	0.0140 (8)	0.018 (2)	0.0070 (4)	0.000	0.000
F1	0.0429 (7)	0.0429 (7)	0.0175 (15)	0.0215 (3)	0.000	0.000
F2	0.0315 (5)	0.0379 (6)	0.0386 (8)	0.0270 (5)	0.0133 (4)	0.0100 (4)

Geometric parameters (Å, º) top

Fe1—N1ⁱ	1.9907 (12)	C2—C3	1.510 (3)
Fe1—N1ⁱⁱ	1.9907 (12)	C2—H2A	0.9900
Fe1—N1ⁱⁱⁱ	1.9907 (12)	C2—H2B	0.9900
Fe1—N1^iv	1.9907 (12)	C3—C4	1.521 (2)
Fe1—N1	1.9907 (12)	C3—H3A	0.9900
Fe1—N1^v	1.9907 (12)	C3—H3B	0.9900
N1—C1	1.3241 (18)	C4—H4A	0.9800
N1—N2	1.3679 (17)	C4—H4B	0.9800
N2—N3	1.2944 (17)	C4—H4C	0.9800
N3—N4	1.3487 (16)	B1—F1	1.381 (4)
N4—C1	1.3215 (19)	B1—F2	1.3863 (14)
N4—C2	1.4768 (17)	B1—F2^vi	1.3863 (14)
C1—H1	0.9500	B1—F2^vii	1.3863 (14)

N1ⁱ—Fe1—N1ⁱⁱ	90.48 (5)	N1—C1—H1	125.7
N1ⁱ—Fe1—N1ⁱⁱⁱ	180.00 (6)	N4—C2—C3	112.08 (12)
N1ⁱⁱ—Fe1—N1ⁱⁱⁱ	89.52 (5)	N4—C2—H2A	109.2
N1ⁱ—Fe1—N1^iv	90.48 (5)	C3—C2—H2A	109.2
N1ⁱⁱ—Fe1—N1^iv	90.48 (5)	N4—C2—H2B	109.2
N1ⁱⁱⁱ—Fe1—N1^iv	89.52 (5)	C3—C2—H2B	109.2
N1ⁱ—Fe1—N1	89.52 (5)	H2A—C2—H2B	107.9
N1ⁱⁱ—Fe1—N1	89.52 (5)	C4—C3—C2	113.40 (13)
N1ⁱⁱⁱ—Fe1—N1	90.48 (5)	C4—C3—H3A	108.9
N1^iv—Fe1—N1	180.00 (6)	C2—C3—H3A	108.9
N1ⁱ—Fe1—N1^v	89.52 (5)	C4—C3—H3B	108.9
N1ⁱⁱ—Fe1—N1^v	180.00 (6)	C2—C3—H3B	108.9
N1ⁱⁱⁱ—Fe1—N1^v	90.48 (5)	H3A—C3—H3B	107.7
N1^iv—Fe1—N1^v	89.52 (5)	C3—C4—H4A	109.5
N1—Fe1—N1^v	90.48 (5)	C3—C4—H4B	109.5
C1—N1—N2	105.98 (11)	H4A—C4—H4B	109.5
C1—N1—Fe1	130.07 (10)	C3—C4—H4C	109.5
N2—N1—Fe1	123.94 (9)	H4A—C4—H4C	109.5
N3—N2—N1	109.77 (11)	H4B—C4—H4C	109.5
N2—N3—N4	106.86 (11)	F1—B1—F2	109.47 (14)
C1—N4—N3	108.78 (11)	F1—B1—F2^vi	109.47 (14)
C1—N4—C2	129.67 (12)	F2—B1—F2^vi	109.47 (14)
N3—N4—C2	121.33 (12)	F1—B1—F2^vii	109.47 (14)
N4—C1—N1	108.60 (12)	F2—B1—F2^vii	109.47 (14)
N4—C1—H1	125.7	F2^vi—B1—F2^vii	109.47 (14)

N1ⁱ—Fe1—N1—C1	−18.27 (12)	Fe1—N1—N2—N3	−178.88 (9)
N1ⁱⁱ—Fe1—N1—C1	−108.75 (15)	N1—N2—N3—N4	−0.32 (16)
N1ⁱⁱⁱ—Fe1—N1—C1	161.73 (12)	N2—N3—N4—C1	0.11 (16)
N1^iv—Fe1—N1—C1	94 (3)	N2—N3—N4—C2	175.29 (12)
N1^v—Fe1—N1—C1	71.25 (15)	N3—N4—C1—N1	0.15 (16)
N1ⁱ—Fe1—N1—N2	160.84 (12)	C2—N4—C1—N1	−174.50 (13)
N1ⁱⁱ—Fe1—N1—N2	70.36 (9)	N2—N1—C1—N4	−0.34 (15)
N1ⁱⁱⁱ—Fe1—N1—N2	−19.16 (12)	Fe1—N1—C1—N4	178.90 (10)
N1^iv—Fe1—N1—N2	−87 (2)	C1—N4—C2—C3	−125.31 (16)
N1^v—Fe1—N1—N2	−109.64 (9)	N3—N4—C2—C3	60.62 (17)
C1—N1—N2—N3	0.41 (16)	N4—C2—C3—C4	58.69 (17)

Symmetry codes: (i) y−1, −x+y, −z; (ii) x−y+1, x+1, −z; (iii) −y+1, x−y+2, z; (iv) −x, −y+2, −z; (v) −x+y−1, −x+1, z; (vi) −x+y+1, −x+1, z; (vii) −y+1, x−y, z.

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