FcTp(R) (R = iPr or tBu): third-generation ferrocenyl scorpionates

Sirianni, E.R.; Cummins, D.C.; Yap, G.P.A.; Theopold, K.H.

doi:10.1107/S205322961601202X

FcTp(R) (R = ⁱPr or ^tBu): third-generation ferrocenyl scorpionates

E. R. Sirianni, D. C. Cummins, G. P. A. Yap and K. H. Theopold

Scorpionate (or trispyrazolylborate) ligands have seen much structural variation due to the relative ease of modifying their electronic and steric effects. Second-generation scorpionates were created by increasing the bulk in the 3-position of the pyrazole (pz) ring. A new class of third-generation scorpionates was obtained by modifying the remaining boron substituent. A series of thallium(I) and cobalt(II) complexes of the ferrocenyltris(3-R-pyrazolyl)borate ligand [FcTp^R; R = isopropyl (ⁱPr) or tert-butyl (^tBu)] have been synthesized in order to expand the range of redox-active third-generation scorpionates. These are [ferrocenyltris(3-tert-butylpyrazol-1-yl-κN²)borato]thallium(I), [FeTl(C₅H₅)(C₂₆H₃₇BN₆)], [ferrocenyltris(3-isopropylpyrazol-1-yl-κN²)borato]thallium(I), [FeTl(C₅H₅)(C₂₃H₃₁BN₆)], chlorido[ferrocenyltris(3-tert-butylpyrazol-1-yl-κN²)borato]cobalt(II), [CoFe(C₅H₅)(C₂₆H₃₇BN₆)Cl], [ferrocenyltris(3-tert-butylpyrazol-1-yl-κN²)borato]iodidocobalt(II) benzene disolvate, [CoFe(C₅H₅)(C₂₆H₃₇BN₆)I]·2C₆H₆, and [ferrocenyltris(3-isopropylpyrazol-1-yl-κN²)borato]iodidocobalt(II), [CoFe(C₅H₅)(C₂₃H₃₁BN₆)I]. The structures demonstrate that the metal coordination site can easily be modified by using bulkier substituents at the pz 3-position.

Keywords: third-generation scorpionates; ferrocene; thallium; cobalt; trispyrazolylborate; coordination compounds; redox-active; crystal structure.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S205322961601202X/fo3003sup1.cif Contains datablocks 1, 2, 3, 4, 5, global
	Structure factor file (CIF format) https://doi.org/10.1107/S205322961601202X/fo30031sup4.hkl Contains datablock 1
	Structure factor file (CIF format) https://doi.org/10.1107/S205322961601202X/fo30032sup5.hkl Contains datablock 2
	Structure factor file (CIF format) https://doi.org/10.1107/S205322961601202X/fo30033sup6.hkl Contains datablock 3
	Structure factor file (CIF format) https://doi.org/10.1107/S205322961601202X/fo30034sup2.hkl Contains datablock 4
	Structure factor file (CIF format) https://doi.org/10.1107/S205322961601202X/fo30035sup3.hkl Contains datablock 5

CCDC references: 1495771; 1495770; 1495769; 1495768; 1495767

Computing details top

Data collection: SMART (Bruker, 2002) for (1), (2), (3); APEX2 (Bruker, 2006) for (4), (5). Cell refinement: SAINT-Plus (Bruker, 2006) for (1), (2), (3); APEX2 (Bruker, 2006) for (4), (5). Data reduction: SAINT-Plus (Bruker, 2006) for (1), (2), (3); APEX2 (Bruker, 2006) for (4), (5). Program(s) used to solve structure: SHELXTL (Sheldrick, 2008) for (1), (2), (3); APEX2 (Bruker, 2006) for (4), (5). Program(s) used to refine structure: SHELXTL (Sheldrick, 2008) for (1), (2), (3); APEX2 (Bruker, 2006) for (4), (5). Molecular graphics: SHELXTL (Sheldrick, 2008) for (1), (2), (3); APEX2 (Bruker, 2006) for (4), (5). Software used to prepare material for publication: SHELXTL (Sheldrick, 2008) for (1), (2), (3); APEX2 (Bruker, 2006) for (4), (5).

(1) [Ferrocenyltris(3-tert-butylpyrazol-1-yl-κN²)borato]thallium(I) top

Crystal data top

[FeTl(C₅H₅)(C₂₆H₃₇BN₆)]	F(000) = 1528
M_r = 769.74	D_x = 1.601 Mg m⁻³
Monoclinic, P2₁/c	Mo Kα radiation, λ = 0.71073 Å
a = 9.669 (3) Å	Cell parameters from 948 reflections
b = 14.332 (4) Å	θ = 2.8–25.1°
c = 23.263 (6) Å	µ = 5.52 mm⁻¹
β = 97.809 (5)°	T = 200 K
V = 3193.8 (15) Å³	Block, yellow
Z = 4	0.14 × 0.11 × 0.07 mm

Data collection top

Bruker APEXII diffractometer	7900 independent reflections
Radiation source: fine-focus sealed tube	6399 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.051
Detector resolution: 836.6 pixels mm^-1	θ_max = 28.3°, θ_min = 1.7°
ω scans	h = −12→12
Absorption correction: multi-scan SADABS (Bruker, 2006)	k = −19→19
T_min = 0.512, T_max = 0.712	l = −30→30
37235 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)] = 0.034	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.077	H-atom parameters constrained
S = 1.02	w = 1/[σ²(F_o²) + (0.0316P)² + 1.145P] where P = (F_o² + 2F_c²)/3
7900 reflections	(Δ/σ)_max = 0.001
370 parameters	Δρ_max = 1.42 e Å⁻³
0 restraints	Δρ_min = −0.89 e Å⁻³

Special details top

Experimental. Data collection is performed with four batch runs at φ = 0.00 ° (600 frames), at φ = 90.00 ° (600 frames), at φ = 180 ° (600 frames) and at φ = 270 ° (600 frames). Frame width = 0.30 \& in ω. Data is merged, corrected for decay, and treated with multi-scan absorption corrections.

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

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

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

	x	y	z	U_iso*/U_eq
Tl1	0.439122 (16)	0.051134 (11)	0.412372 (6)	0.03682 (6)
Fe1	0.33384 (6)	0.01719 (4)	0.13251 (2)	0.02984 (12)
B1	0.2950 (4)	0.0576 (3)	0.27203 (18)	0.0259 (8)
N1	0.2375 (3)	0.1499 (2)	0.36088 (12)	0.0284 (7)
N2	0.2137 (3)	0.1334 (2)	0.30225 (12)	0.0272 (6)
N3	0.2737 (3)	−0.0609 (2)	0.35173 (13)	0.0286 (7)
N4	0.2633 (3)	−0.0412 (2)	0.29348 (13)	0.0256 (6)
N5	0.5461 (3)	0.0029 (2)	0.30086 (13)	0.0278 (6)
N6	0.4532 (3)	0.0760 (2)	0.29355 (13)	0.0257 (6)
C1	0.1531 (4)	0.2205 (3)	0.37195 (15)	0.0284 (8)
C2	0.0751 (4)	0.2498 (3)	0.31999 (17)	0.0357 (9)
H2A	0.0075	0.2983	0.3151	0.043*
C3	0.1165 (4)	0.1940 (3)	0.27776 (16)	0.0321 (8)
H3A	0.0822	0.1974	0.2376	0.038*
C4	0.1528 (4)	0.2581 (3)	0.43256 (16)	0.0344 (9)
C5	0.1682 (6)	0.1794 (3)	0.47716 (19)	0.0570 (13)
H5A	0.2629	0.1536	0.4803	0.085*
H5B	0.1003	0.1302	0.4648	0.085*
H5C	0.1515	0.2037	0.5150	0.085*
C6	0.0137 (6)	0.3055 (5)	0.4369 (2)	0.083 (2)
H6A	0.0045	0.3611	0.4120	0.124*
H6B	0.0096	0.3239	0.4772	0.124*
H6C	−0.0627	0.2621	0.4241	0.124*
C7	0.2722 (7)	0.3260 (5)	0.4457 (2)	0.090 (2)
H7A	0.3610	0.2927	0.4465	0.136*
H7B	0.2680	0.3553	0.4835	0.136*
H7C	0.2652	0.3742	0.4155	0.136*
C8	0.2548 (4)	−0.1530 (3)	0.35621 (16)	0.0303 (8)
C9	0.2319 (4)	−0.1933 (3)	0.30128 (18)	0.0382 (9)
H9A	0.2150	−0.2572	0.2921	0.046*
C10	0.2392 (4)	−0.1207 (3)	0.26322 (17)	0.0345 (9)
H10A	0.2288	−0.1259	0.2221	0.041*
C11	0.2645 (4)	−0.2016 (3)	0.41463 (18)	0.0386 (9)
C12	0.1754 (6)	−0.2896 (4)	0.4092 (2)	0.0667 (16)
H12A	0.2099	−0.3324	0.3815	0.100*
H12B	0.0782	−0.2731	0.3954	0.100*
H12C	0.1808	−0.3200	0.4472	0.100*
C13	0.4170 (5)	−0.2278 (4)	0.4338 (2)	0.0606 (14)
H13A	0.4478	−0.2719	0.4060	0.091*
H13B	0.4260	−0.2567	0.4723	0.091*
H13C	0.4750	−0.1715	0.4354	0.091*
C14	0.2154 (6)	−0.1378 (4)	0.4607 (2)	0.0562 (13)
H14A	0.2691	−0.0796	0.4630	0.084*
H14B	0.2299	−0.1692	0.4985	0.084*
H14C	0.1160	−0.1238	0.4502	0.084*
C15	0.6731 (4)	0.0408 (3)	0.31268 (17)	0.0296 (8)
C16	0.6634 (4)	0.1389 (3)	0.31250 (18)	0.0366 (9)
H16A	0.7376	0.1826	0.3193	0.044*
C17	0.5236 (4)	0.1575 (3)	0.30039 (17)	0.0351 (9)
H17A	0.4828	0.2178	0.2973	0.042*
C18	0.8023 (4)	−0.0189 (3)	0.3232 (2)	0.0391 (10)
C19	0.9062 (5)	0.0224 (4)	0.3721 (3)	0.0642 (15)
H19A	0.8664	0.0199	0.4086	0.096*
H19B	0.9258	0.0874	0.3629	0.096*
H19C	0.9931	−0.0136	0.3760	0.096*
C20	0.8721 (5)	−0.0198 (4)	0.2674 (3)	0.0679 (16)
H20A	0.8961	0.0441	0.2575	0.102*
H20B	0.8074	−0.0464	0.2355	0.102*
H20C	0.9571	−0.0578	0.2736	0.102*
C21	0.7664 (5)	−0.1187 (3)	0.3376 (3)	0.0723 (18)
H21A	0.7194	−0.1192	0.3723	0.108*
H21B	0.8522	−0.1557	0.3447	0.108*
H21C	0.7044	−0.1455	0.3049	0.108*
C22	0.5428 (5)	−0.0066 (3)	0.13653 (19)	0.0439 (10)
H22A	0.6193	0.0336	0.1564	0.053*
C23	0.4802 (5)	0.0013 (3)	0.07799 (19)	0.0441 (11)
H23A	0.5046	0.0485	0.0494	0.053*
C24	0.3762 (5)	−0.0684 (3)	0.06711 (19)	0.0448 (11)
H24A	0.3147	−0.0793	0.0296	0.054*
C25	0.3757 (5)	−0.1206 (3)	0.11928 (19)	0.0436 (10)
H25A	0.3128	−0.1743	0.1249	0.052*
C26	0.4777 (5)	−0.0824 (3)	0.16182 (18)	0.0401 (10)
H26A	0.4998	−0.1044	0.2028	0.048*
C27	0.1457 (4)	0.0333 (3)	0.16332 (17)	0.0364 (9)
H27A	0.0827	−0.0186	0.1720	0.044*
C28	0.1438 (5)	0.0776 (3)	0.10825 (18)	0.0452 (11)
H28A	0.0782	0.0634	0.0723	0.054*
C29	0.2504 (5)	0.1454 (3)	0.11385 (17)	0.0443 (11)
H29A	0.2735	0.1879	0.0825	0.053*
C30	0.3187 (4)	0.1430 (3)	0.17166 (16)	0.0344 (9)
H30A	0.3995	0.1832	0.1875	0.041*
C31	0.2566 (4)	0.0725 (3)	0.20360 (16)	0.0298 (8)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Tl1	0.03676 (10)	0.04572 (10)	0.02560 (8)	0.00029 (7)	−0.00435 (6)	0.00134 (6)
Fe1	0.0388 (3)	0.0304 (3)	0.0212 (3)	0.0073 (2)	0.0071 (2)	−0.0001 (2)
B1	0.025 (2)	0.029 (2)	0.0236 (19)	0.0044 (16)	0.0051 (16)	0.0017 (16)
N1	0.0291 (16)	0.0358 (17)	0.0201 (14)	0.0010 (13)	0.0027 (12)	−0.0021 (12)
N2	0.0304 (16)	0.0336 (17)	0.0176 (14)	0.0032 (13)	0.0030 (12)	−0.0004 (12)
N3	0.0281 (16)	0.0352 (18)	0.0223 (15)	0.0003 (13)	0.0024 (12)	0.0040 (12)
N4	0.0219 (15)	0.0323 (16)	0.0223 (15)	0.0008 (12)	0.0017 (12)	0.0013 (12)
N5	0.0262 (16)	0.0264 (16)	0.0307 (16)	0.0030 (12)	0.0037 (13)	0.0005 (13)
N6	0.0222 (15)	0.0269 (15)	0.0273 (15)	0.0008 (12)	0.0009 (12)	0.0014 (12)
C1	0.0268 (19)	0.0319 (19)	0.0281 (19)	−0.0008 (15)	0.0096 (15)	−0.0026 (15)
C2	0.038 (2)	0.038 (2)	0.032 (2)	0.0140 (18)	0.0078 (17)	0.0002 (17)
C3	0.032 (2)	0.039 (2)	0.0241 (18)	0.0098 (16)	0.0017 (15)	−0.0002 (16)
C4	0.043 (2)	0.036 (2)	0.0253 (19)	−0.0019 (17)	0.0092 (17)	−0.0075 (16)
C5	0.086 (4)	0.056 (3)	0.030 (2)	−0.010 (3)	0.014 (2)	−0.002 (2)
C6	0.094 (5)	0.112 (5)	0.044 (3)	0.055 (4)	0.017 (3)	−0.013 (3)
C7	0.126 (6)	0.109 (5)	0.042 (3)	−0.083 (4)	0.032 (3)	−0.028 (3)
C8	0.0253 (18)	0.033 (2)	0.033 (2)	−0.0002 (15)	0.0051 (15)	0.0040 (16)
C9	0.045 (2)	0.028 (2)	0.042 (2)	−0.0057 (17)	0.0075 (19)	−0.0020 (17)
C10	0.035 (2)	0.039 (2)	0.030 (2)	−0.0018 (17)	0.0044 (16)	−0.0054 (17)
C11	0.036 (2)	0.041 (2)	0.039 (2)	0.0012 (18)	0.0044 (18)	0.0086 (18)
C12	0.080 (4)	0.057 (3)	0.062 (3)	−0.023 (3)	0.007 (3)	0.023 (3)
C13	0.050 (3)	0.073 (4)	0.057 (3)	0.016 (3)	0.003 (2)	0.027 (3)
C14	0.065 (3)	0.065 (3)	0.041 (3)	0.007 (3)	0.018 (2)	0.016 (2)
C15	0.0269 (19)	0.0284 (19)	0.035 (2)	−0.0007 (15)	0.0085 (15)	0.0025 (15)
C16	0.029 (2)	0.030 (2)	0.051 (3)	−0.0076 (16)	0.0063 (18)	0.0002 (18)
C17	0.038 (2)	0.0262 (19)	0.042 (2)	0.0006 (16)	0.0060 (18)	−0.0018 (16)
C18	0.025 (2)	0.035 (2)	0.057 (3)	0.0010 (16)	0.0026 (18)	−0.0036 (19)
C19	0.046 (3)	0.063 (3)	0.077 (4)	0.007 (2)	−0.014 (3)	−0.008 (3)
C20	0.042 (3)	0.085 (4)	0.080 (4)	0.019 (3)	0.018 (3)	−0.012 (3)
C21	0.042 (3)	0.037 (3)	0.134 (6)	0.007 (2)	0.000 (3)	0.018 (3)
C22	0.040 (2)	0.046 (3)	0.048 (3)	0.006 (2)	0.013 (2)	−0.006 (2)
C23	0.055 (3)	0.044 (2)	0.040 (2)	0.011 (2)	0.026 (2)	−0.0002 (19)
C24	0.062 (3)	0.043 (3)	0.030 (2)	0.012 (2)	0.008 (2)	−0.0128 (18)
C25	0.055 (3)	0.032 (2)	0.044 (2)	0.004 (2)	0.009 (2)	−0.0046 (19)
C26	0.049 (3)	0.036 (2)	0.036 (2)	0.0168 (19)	0.0070 (19)	−0.0023 (18)
C27	0.031 (2)	0.049 (3)	0.029 (2)	0.0093 (17)	0.0027 (16)	−0.0004 (17)
C28	0.047 (3)	0.062 (3)	0.025 (2)	0.020 (2)	0.0008 (18)	−0.0025 (19)
C29	0.068 (3)	0.037 (2)	0.029 (2)	0.016 (2)	0.010 (2)	0.0061 (17)
C30	0.050 (2)	0.029 (2)	0.0256 (19)	0.0082 (17)	0.0102 (17)	−0.0009 (15)
C31	0.032 (2)	0.035 (2)	0.0234 (18)	0.0050 (15)	0.0057 (15)	−0.0010 (15)

Geometric parameters (Å, º) top

Tl1—N1	2.570 (3)	C1—C4	1.510 (5)
Tl1—N3	2.552 (3)	C2—C3	1.368 (5)
Tl1—N6	2.809 (3)	C4—C7	1.509 (6)
Fe1—C29	2.030 (4)	C4—C6	1.523 (6)
Fe1—C30	2.034 (4)	C4—C5	1.527 (6)
Fe1—C23	2.037 (4)	C8—C9	1.392 (5)
Fe1—C24	2.038 (4)	C8—C11	1.519 (5)
Fe1—C22	2.039 (4)	C9—C10	1.374 (5)
Fe1—C28	2.041 (4)	C11—C12	1.523 (6)
Fe1—C26	2.044 (4)	C11—C13	1.528 (6)
Fe1—C25	2.047 (4)	C11—C14	1.533 (6)
Fe1—C27	2.057 (4)	C15—C16	1.409 (5)
Fe1—C31	2.063 (4)	C15—C18	1.507 (5)
B1—N4	1.547 (5)	C16—C17	1.368 (5)
B1—N2	1.562 (5)	C18—C21	1.519 (6)
B1—N6	1.565 (5)	C18—C19	1.530 (6)
B1—C31	1.599 (5)	C18—C20	1.544 (7)
N1—C1	1.346 (5)	C22—C23	1.418 (6)
N1—N2	1.373 (4)	C22—C26	1.422 (6)
N2—C3	1.348 (4)	C23—C24	1.416 (7)
N3—C8	1.340 (5)	C24—C25	1.426 (6)
N3—N4	1.374 (4)	C25—C26	1.410 (6)
N4—C10	1.343 (5)	C27—C28	1.428 (6)
N5—C15	1.337 (5)	C27—C31	1.439 (5)
N5—N6	1.376 (4)	C28—C29	1.409 (7)
N6—C17	1.349 (5)	C29—C30	1.416 (5)
C1—C2	1.400 (5)	C30—C31	1.433 (5)

N3—Tl1—N1	73.16 (10)	C17—N6—Tl1	94.9 (2)
N3—Tl1—N6	69.28 (9)	N5—N6—Tl1	84.24 (18)
N1—Tl1—N6	66.81 (9)	B1—N6—Tl1	96.8 (2)
C29—Fe1—C30	40.79 (15)	N1—C1—C2	109.3 (3)
C29—Fe1—C23	104.95 (18)	N1—C1—C4	121.7 (3)
C30—Fe1—C23	118.44 (18)	C2—C1—C4	129.0 (3)
C29—Fe1—C24	119.95 (17)	C3—C2—C1	105.6 (3)
C30—Fe1—C24	154.34 (17)	N2—C3—C2	109.2 (3)
C23—Fe1—C24	40.65 (19)	C7—C4—C1	108.7 (3)
C29—Fe1—C22	121.6 (2)	C7—C4—C6	111.0 (5)
C30—Fe1—C22	105.01 (18)	C1—C4—C6	109.6 (3)
C23—Fe1—C22	40.70 (18)	C7—C4—C5	109.8 (4)
C24—Fe1—C22	68.61 (19)	C1—C4—C5	111.0 (3)
C29—Fe1—C28	40.51 (19)	C6—C4—C5	106.9 (4)
C30—Fe1—C28	68.34 (18)	N3—C8—C9	110.1 (3)
C23—Fe1—C28	123.44 (18)	N3—C8—C11	122.0 (3)
C24—Fe1—C28	108.27 (18)	C9—C8—C11	127.9 (4)
C22—Fe1—C28	158.98 (19)	C10—C9—C8	105.2 (3)
C29—Fe1—C26	159.40 (19)	N4—C10—C9	109.0 (3)
C30—Fe1—C26	123.81 (17)	C8—C11—C12	109.9 (4)
C23—Fe1—C26	68.33 (18)	C8—C11—C13	108.3 (3)
C24—Fe1—C26	68.44 (17)	C12—C11—C13	109.5 (4)
C22—Fe1—C26	40.77 (18)	C8—C11—C14	111.4 (3)
C28—Fe1—C26	159.2 (2)	C12—C11—C14	109.1 (4)
C29—Fe1—C25	157.19 (17)	C13—C11—C14	108.7 (4)
C30—Fe1—C25	161.78 (16)	N5—C15—C16	110.2 (3)
C23—Fe1—C25	68.31 (18)	N5—C15—C18	121.4 (3)
C24—Fe1—C25	40.86 (17)	C16—C15—C18	128.4 (3)
C22—Fe1—C25	68.32 (18)	C17—C16—C15	104.9 (3)
C28—Fe1—C25	123.82 (19)	N6—C17—C16	109.0 (3)
C26—Fe1—C25	40.31 (17)	C15—C18—C21	111.2 (3)
C29—Fe1—C27	68.15 (18)	C15—C18—C19	110.3 (4)
C30—Fe1—C27	67.88 (17)	C21—C18—C19	110.3 (4)
C23—Fe1—C27	162.09 (17)	C15—C18—C20	108.4 (4)
C24—Fe1—C27	127.19 (18)	C21—C18—C20	108.4 (4)
C22—Fe1—C27	157.04 (17)	C19—C18—C20	108.1 (4)
C28—Fe1—C27	40.77 (16)	C23—C22—C26	107.7 (4)
C26—Fe1—C27	123.79 (17)	C23—C22—Fe1	69.6 (2)
C25—Fe1—C27	111.29 (18)	C26—C22—Fe1	69.8 (2)
C29—Fe1—C31	69.33 (15)	C24—C23—C22	108.4 (4)
C30—Fe1—C31	40.95 (15)	C24—C23—Fe1	69.7 (2)
C23—Fe1—C31	154.12 (18)	C22—C23—Fe1	69.7 (2)
C24—Fe1—C31	163.86 (18)	C23—C24—C25	107.6 (4)
C22—Fe1—C31	119.47 (17)	C23—C24—Fe1	69.6 (2)
C28—Fe1—C31	69.40 (16)	C25—C24—Fe1	69.9 (2)
C26—Fe1—C31	107.75 (16)	C26—C25—C24	108.1 (4)
C25—Fe1—C31	126.26 (17)	C26—C25—Fe1	69.7 (2)
C27—Fe1—C31	40.87 (15)	C24—C25—Fe1	69.2 (2)
N4—B1—N2	110.9 (3)	C25—C26—C22	108.2 (4)
N4—B1—N6	106.2 (3)	C25—C26—Fe1	70.0 (2)
N2—B1—N6	105.6 (3)	C22—C26—Fe1	69.4 (2)
N4—B1—C31	114.4 (3)	C28—C27—C31	109.2 (4)
N2—B1—C31	107.0 (3)	C28—C27—Fe1	69.0 (2)
N6—B1—C31	112.4 (3)	C31—C27—Fe1	69.8 (2)
C1—N1—N2	107.2 (3)	C29—C28—C27	107.6 (4)
C1—N1—Tl1	140.0 (2)	C29—C28—Fe1	69.3 (3)
N2—N1—Tl1	112.5 (2)	C27—C28—Fe1	70.2 (2)
C3—N2—N1	108.8 (3)	C28—C29—C30	108.2 (4)
C3—N2—B1	128.5 (3)	C28—C29—Fe1	70.2 (2)
N1—N2—B1	122.7 (3)	C30—C29—Fe1	69.8 (2)
C8—N3—N4	106.6 (3)	C29—C30—C31	109.6 (4)
C8—N3—Tl1	131.2 (2)	C29—C30—Fe1	69.5 (2)
N4—N3—Tl1	111.9 (2)	C31—C30—Fe1	70.6 (2)
C10—N4—N3	109.1 (3)	C30—C31—C27	105.4 (3)
C10—N4—B1	129.5 (3)	C30—C31—B1	123.6 (3)
N3—N4—B1	120.9 (3)	C27—C31—B1	130.4 (3)
C15—N5—N6	106.4 (3)	C30—C31—Fe1	68.4 (2)
C17—N6—N5	109.5 (3)	C27—C31—Fe1	69.3 (2)
C17—N6—B1	129.7 (3)	B1—C31—Fe1	133.3 (3)
N5—N6—B1	120.3 (3)

N3—Tl1—N1—C1	136.9 (4)	C22—Fe1—C25—C26	37.7 (3)
N6—Tl1—N1—C1	−148.9 (4)	C28—Fe1—C25—C26	−161.8 (3)
N3—Tl1—N1—N2	−51.1 (2)	C27—Fe1—C25—C26	−117.6 (3)
N6—Tl1—N1—N2	23.1 (2)	C31—Fe1—C25—C26	−73.7 (3)
C1—N1—N2—C3	0.5 (4)	C29—Fe1—C25—C24	38.7 (6)
Tl1—N1—N2—C3	−174.0 (2)	C30—Fe1—C25—C24	−153.5 (5)
C1—N1—N2—B1	178.5 (3)	C23—Fe1—C25—C24	−38.0 (3)
Tl1—N1—N2—B1	3.9 (4)	C22—Fe1—C25—C24	−81.9 (3)
N4—B1—N2—C3	−118.3 (4)	C28—Fe1—C25—C24	78.6 (3)
N6—B1—N2—C3	127.1 (4)	C26—Fe1—C25—C24	−119.6 (4)
C31—B1—N2—C3	7.2 (5)	C27—Fe1—C25—C24	122.8 (3)
N4—B1—N2—N1	64.2 (4)	C31—Fe1—C25—C24	166.7 (3)
N6—B1—N2—N1	−50.4 (4)	C24—C25—C26—C22	−0.3 (5)
C31—B1—N2—N1	−170.3 (3)	Fe1—C25—C26—C22	−59.1 (3)
N1—Tl1—N3—C8	−158.1 (3)	C24—C25—C26—Fe1	58.8 (3)
N6—Tl1—N3—C8	130.9 (3)	C23—C22—C26—C25	−0.2 (5)
N1—Tl1—N3—N4	62.2 (2)	Fe1—C22—C26—C25	59.4 (3)
N6—Tl1—N3—N4	−8.8 (2)	C23—C22—C26—Fe1	−59.6 (3)
C8—N3—N4—C10	−0.4 (4)	C29—Fe1—C26—C25	−156.0 (4)
Tl1—N3—N4—C10	149.1 (2)	C30—Fe1—C26—C25	167.9 (3)
C8—N3—N4—B1	−173.5 (3)	C23—Fe1—C26—C25	−81.6 (3)
Tl1—N3—N4—B1	−24.0 (4)	C24—Fe1—C26—C25	−37.7 (3)
N2—B1—N4—C10	138.1 (4)	C22—Fe1—C26—C25	−119.5 (4)
N6—B1—N4—C10	−107.7 (4)	C28—Fe1—C26—C25	47.1 (6)
C31—B1—N4—C10	16.9 (5)	C27—Fe1—C26—C25	83.5 (3)
N2—B1—N4—N3	−50.3 (4)	C31—Fe1—C26—C25	125.6 (3)
N6—B1—N4—N3	63.9 (4)	C29—Fe1—C26—C22	−36.5 (6)
C31—B1—N4—N3	−171.5 (3)	C30—Fe1—C26—C22	−72.6 (3)
C15—N5—N6—C17	0.5 (4)	C23—Fe1—C26—C22	38.0 (3)
C15—N5—N6—B1	172.9 (3)	C24—Fe1—C26—C22	81.8 (3)
C15—N5—N6—Tl1	−92.6 (3)	C28—Fe1—C26—C22	166.6 (4)
N4—B1—N6—C17	−160.1 (4)	C25—Fe1—C26—C22	119.5 (4)
N2—B1—N6—C17	−42.3 (5)	C27—Fe1—C26—C22	−157.0 (3)
C31—B1—N6—C17	74.0 (5)	C31—Fe1—C26—C22	−114.8 (3)
N4—B1—N6—N5	29.2 (4)	C29—Fe1—C27—C28	37.9 (3)
N2—B1—N6—N5	147.1 (3)	C30—Fe1—C27—C28	82.0 (3)
C31—B1—N6—N5	−96.6 (4)	C23—Fe1—C27—C28	−32.4 (7)
N4—B1—N6—Tl1	−58.0 (3)	C24—Fe1—C27—C28	−73.9 (3)
N2—B1—N6—Tl1	59.8 (3)	C22—Fe1—C27—C28	158.0 (4)
C31—B1—N6—Tl1	176.1 (2)	C26—Fe1—C27—C28	−161.2 (3)
N3—Tl1—N6—C17	166.8 (2)	C25—Fe1—C27—C28	−117.6 (3)
N1—Tl1—N6—C17	86.9 (2)	C31—Fe1—C27—C28	121.1 (4)
N3—Tl1—N6—N5	−84.02 (19)	C29—Fe1—C27—C31	−83.2 (2)
N1—Tl1—N6—N5	−163.9 (2)	C30—Fe1—C27—C31	−39.1 (2)
N3—Tl1—N6—B1	35.85 (19)	C23—Fe1—C27—C31	−153.5 (5)
N1—Tl1—N6—B1	−44.07 (19)	C24—Fe1—C27—C31	165.0 (2)
N2—N1—C1—C2	−0.3 (4)	C22—Fe1—C27—C31	36.9 (6)
Tl1—N1—C1—C2	171.9 (3)	C28—Fe1—C27—C31	−121.1 (4)
N2—N1—C1—C4	−179.3 (3)	C26—Fe1—C27—C31	77.7 (3)
Tl1—N1—C1—C4	−7.1 (6)	C25—Fe1—C27—C31	121.3 (2)
N1—C1—C2—C3	0.0 (5)	C31—C27—C28—C29	−1.2 (5)
C4—C1—C2—C3	178.9 (4)	Fe1—C27—C28—C29	−59.5 (3)
N1—N2—C3—C2	−0.6 (4)	C31—C27—C28—Fe1	58.3 (3)
B1—N2—C3—C2	−178.3 (4)	C30—Fe1—C28—C29	37.9 (2)
C1—C2—C3—N2	0.4 (5)	C23—Fe1—C28—C29	−72.7 (3)
N1—C1—C4—C7	82.0 (5)	C24—Fe1—C28—C29	−115.0 (3)
C2—C1—C4—C7	−96.8 (5)	C22—Fe1—C28—C29	−37.2 (6)
N1—C1—C4—C6	−156.6 (4)	C26—Fe1—C28—C29	167.7 (4)
C2—C1—C4—C6	24.6 (6)	C25—Fe1—C28—C29	−157.5 (2)
N1—C1—C4—C5	−38.8 (5)	C27—Fe1—C28—C29	118.7 (4)
C2—C1—C4—C5	142.4 (4)	C31—Fe1—C28—C29	81.9 (3)
N4—N3—C8—C9	−0.1 (4)	C29—Fe1—C28—C27	−118.7 (4)
Tl1—N3—C8—C9	−141.3 (3)	C30—Fe1—C28—C27	−80.8 (3)
N4—N3—C8—C11	177.7 (3)	C23—Fe1—C28—C27	168.6 (3)
Tl1—N3—C8—C11	36.4 (5)	C24—Fe1—C28—C27	126.3 (3)
N3—C8—C9—C10	0.5 (5)	C22—Fe1—C28—C27	−155.9 (4)
C11—C8—C9—C10	−177.1 (4)	C26—Fe1—C28—C27	49.1 (6)
N3—N4—C10—C9	0.7 (4)	C25—Fe1—C28—C27	83.8 (3)
B1—N4—C10—C9	173.1 (4)	C31—Fe1—C28—C27	−36.8 (2)
C8—C9—C10—N4	−0.7 (5)	C27—C28—C29—C30	0.4 (5)
N3—C8—C11—C12	153.2 (4)	Fe1—C28—C29—C30	−59.6 (3)
C9—C8—C11—C12	−29.5 (6)	C27—C28—C29—Fe1	60.0 (3)
N3—C8—C11—C13	−87.3 (5)	C30—Fe1—C29—C28	−119.1 (4)
C9—C8—C11—C13	90.0 (5)	C23—Fe1—C29—C28	124.4 (3)
N3—C8—C11—C14	32.2 (5)	C24—Fe1—C29—C28	83.3 (3)
C9—C8—C11—C14	−150.5 (4)	C22—Fe1—C29—C28	165.2 (2)
N6—N5—C15—C16	−0.6 (4)	C26—Fe1—C29—C28	−167.6 (4)
N6—N5—C15—C18	−179.8 (3)	C25—Fe1—C29—C28	55.1 (6)
N5—C15—C16—C17	0.5 (5)	C27—Fe1—C29—C28	−38.1 (2)
C18—C15—C16—C17	179.6 (4)	C31—Fe1—C29—C28	−82.1 (3)
N5—N6—C17—C16	−0.3 (4)	C23—Fe1—C29—C30	−116.4 (3)
B1—N6—C17—C16	−171.7 (4)	C24—Fe1—C29—C30	−157.6 (3)
Tl1—N6—C17—C16	85.3 (3)	C22—Fe1—C29—C30	−75.6 (3)
C15—C16—C17—N6	−0.1 (5)	C28—Fe1—C29—C30	119.1 (4)
N5—C15—C18—C21	−18.1 (6)	C26—Fe1—C29—C30	−48.5 (6)
C16—C15—C18—C21	162.8 (5)	C25—Fe1—C29—C30	174.2 (4)
N5—C15—C18—C19	−140.9 (4)	C27—Fe1—C29—C30	81.0 (3)
C16—C15—C18—C19	40.0 (6)	C31—Fe1—C29—C30	37.0 (2)
N5—C15—C18—C20	100.9 (5)	C28—C29—C30—C31	0.5 (5)
C16—C15—C18—C20	−78.1 (5)	Fe1—C29—C30—C31	−59.4 (3)
C29—Fe1—C22—C23	−75.4 (3)	C28—C29—C30—Fe1	59.9 (3)
C30—Fe1—C22—C23	−116.4 (3)	C23—Fe1—C30—C29	79.7 (3)
C24—Fe1—C22—C23	37.4 (3)	C24—Fe1—C30—C29	49.6 (5)
C28—Fe1—C22—C23	−48.0 (6)	C22—Fe1—C30—C29	121.3 (3)
C26—Fe1—C22—C23	118.8 (4)	C28—Fe1—C30—C29	−37.6 (3)
C25—Fe1—C22—C23	81.5 (3)	C26—Fe1—C30—C29	161.5 (3)
C27—Fe1—C22—C23	175.1 (4)	C25—Fe1—C30—C29	−172.8 (5)
C31—Fe1—C22—C23	−158.1 (3)	C27—Fe1—C30—C29	−81.7 (3)
C29—Fe1—C22—C26	165.8 (2)	C31—Fe1—C30—C29	−120.7 (4)
C30—Fe1—C22—C26	124.8 (2)	C29—Fe1—C30—C31	120.7 (4)
C23—Fe1—C22—C26	−118.8 (4)	C23—Fe1—C30—C31	−159.6 (2)
C24—Fe1—C22—C26	−81.4 (3)	C24—Fe1—C30—C31	170.4 (4)
C28—Fe1—C22—C26	−166.7 (4)	C22—Fe1—C30—C31	−117.9 (2)
C25—Fe1—C22—C26	−37.3 (2)	C28—Fe1—C30—C31	83.1 (3)
C27—Fe1—C22—C26	56.3 (5)	C26—Fe1—C30—C31	−77.8 (3)
C31—Fe1—C22—C26	83.1 (3)	C25—Fe1—C30—C31	−52.0 (7)
C26—C22—C23—C24	0.5 (5)	C27—Fe1—C30—C31	39.0 (2)
Fe1—C22—C23—C24	−59.2 (3)	C29—C30—C31—C27	−1.2 (4)
C26—C22—C23—Fe1	59.7 (3)	Fe1—C30—C31—C27	−59.8 (3)
C29—Fe1—C23—C24	−118.8 (3)	C29—C30—C31—B1	−172.8 (3)
C30—Fe1—C23—C24	−160.5 (2)	Fe1—C30—C31—B1	128.6 (3)
C22—Fe1—C23—C24	119.7 (4)	C29—C30—C31—Fe1	58.7 (3)
C28—Fe1—C23—C24	−78.9 (3)	C28—C27—C31—C30	1.4 (4)
C26—Fe1—C23—C24	81.7 (3)	Fe1—C27—C31—C30	59.2 (3)
C25—Fe1—C23—C24	38.2 (3)	C28—C27—C31—B1	172.2 (4)
C27—Fe1—C23—C24	−54.1 (7)	Fe1—C27—C31—B1	−130.0 (4)
C31—Fe1—C23—C24	167.8 (3)	C28—C27—C31—Fe1	−57.8 (3)
C29—Fe1—C23—C22	121.5 (3)	N4—B1—C31—C30	−157.2 (3)
C30—Fe1—C23—C22	79.7 (3)	N2—B1—C31—C30	79.5 (4)
C24—Fe1—C23—C22	−119.7 (4)	N6—B1—C31—C30	−36.0 (5)
C28—Fe1—C23—C22	161.4 (3)	N4—B1—C31—C27	33.4 (5)
C26—Fe1—C23—C22	−38.0 (3)	N2—B1—C31—C27	−89.9 (5)
C25—Fe1—C23—C22	−81.5 (3)	N6—B1—C31—C27	154.7 (4)
C27—Fe1—C23—C22	−173.8 (5)	N4—B1—C31—Fe1	−66.1 (5)
C31—Fe1—C23—C22	48.1 (5)	N2—B1—C31—Fe1	170.5 (3)
C22—C23—C24—C25	−0.7 (5)	N6—B1—C31—Fe1	55.1 (5)
Fe1—C23—C24—C25	−59.9 (3)	C29—Fe1—C31—C30	−36.9 (2)
C22—C23—C24—Fe1	59.1 (3)	C23—Fe1—C31—C30	44.7 (5)
C29—Fe1—C24—C23	77.6 (3)	C24—Fe1—C31—C30	−164.9 (6)
C30—Fe1—C24—C23	42.6 (5)	C22—Fe1—C31—C30	78.6 (3)
C22—Fe1—C24—C23	−37.5 (3)	C28—Fe1—C31—C30	−80.3 (3)
C28—Fe1—C24—C23	120.4 (3)	C26—Fe1—C31—C30	121.5 (2)
C26—Fe1—C24—C23	−81.4 (3)	C25—Fe1—C31—C30	162.2 (2)
C25—Fe1—C24—C23	−118.6 (4)	C27—Fe1—C31—C30	−117.0 (3)
C27—Fe1—C24—C23	161.8 (3)	C29—Fe1—C31—C27	80.1 (3)
C31—Fe1—C24—C23	−160.7 (5)	C30—Fe1—C31—C27	117.0 (3)
C29—Fe1—C24—C25	−163.7 (3)	C23—Fe1—C31—C27	161.7 (4)
C30—Fe1—C24—C25	161.2 (4)	C24—Fe1—C31—C27	−47.9 (7)
C23—Fe1—C24—C25	118.6 (4)	C22—Fe1—C31—C27	−164.4 (2)
C22—Fe1—C24—C25	81.2 (3)	C28—Fe1—C31—C27	36.7 (3)
C28—Fe1—C24—C25	−121.0 (3)	C26—Fe1—C31—C27	−121.5 (2)
C26—Fe1—C24—C25	37.2 (3)	C25—Fe1—C31—C27	−80.8 (3)
C27—Fe1—C24—C25	−79.6 (3)	C29—Fe1—C31—B1	−153.3 (4)
C31—Fe1—C24—C25	−42.0 (7)	C30—Fe1—C31—B1	−116.4 (5)
C23—C24—C25—C26	0.6 (5)	C23—Fe1—C31—B1	−71.7 (6)
Fe1—C24—C25—C26	−59.1 (3)	C24—Fe1—C31—B1	78.7 (7)
C23—C24—C25—Fe1	59.7 (3)	C22—Fe1—C31—B1	−37.8 (4)
C29—Fe1—C25—C26	158.4 (4)	C28—Fe1—C31—B1	163.3 (4)
C30—Fe1—C25—C26	−33.9 (7)	C26—Fe1—C31—B1	5.1 (4)
C23—Fe1—C25—C26	81.6 (3)	C25—Fe1—C31—B1	45.8 (4)
C24—Fe1—C25—C26	119.6 (4)	C27—Fe1—C31—B1	126.6 (5)

(2) [Ferrocenyltris(3-isopropylpyrazol-1-yl-κN²)borato]thallium(I) top

Crystal data top

[FeTl(C₅H₅)(C₂₃H₃₁BN₆)]	F(000) = 2864
M_r = 727.66	D_x = 1.672 Mg m⁻³
Monoclinic, C2/c	Cu Kα radiation, λ = 1.54178 Å
a = 21.4659 (9) Å	Cell parameters from 5377 reflections
b = 15.7392 (7) Å	θ = 3.5–72.6°
c = 17.2700 (7) Å	µ = 14.81 mm⁻¹
β = 97.870 (2)°	T = 200 K
V = 5779.8 (4) Å³	Block, yellow
Z = 8	0.13 × 0.09 × 0.07 mm

Data collection top

Bruker APEXII diffractometer	5883 independent reflections
Radiation source: fine-focus sealed tube	4371 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.149
Detector resolution: 8.33 pixels mm^-1	θ_max = 74.5°, θ_min = 3.5°
φ and ω scans	h = −26→26
Absorption correction: numerical (APEX2; Bruker, 2006)	k = −19→19
T_min = 0.249, T_max = 0.411	l = −20→21
60805 measured reflections

Refinement top

Refinement on F²	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F² > 2σ(F²)] = 0.061	H-atom parameters constrained
wR(F²) = 0.177	w = 1/[σ²(F_o²) + (0.0922P)² + 71.9197P] where P = (F_o² + 2F_c²)/3
S = 1.04	(Δ/σ)_max = 0.001
5883 reflections	Δρ_max = 3.16 e Å⁻³
340 parameters	Δρ_min = −2.23 e Å⁻³
0 restraints	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.00018 (2)

Special details top

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

	x	y	z	U_iso*/U_eq
Tl1	0.197662 (17)	0.62711 (3)	0.18288 (2)	0.03973 (18)
B1	0.3088 (4)	0.6900 (6)	0.3548 (5)	0.0287 (19)
Fe1	0.42975 (7)	0.78521 (9)	0.47757 (8)	0.0354 (3)
N1	0.2147 (3)	0.7558 (5)	0.2694 (4)	0.0335 (16)
N2	0.2653 (3)	0.7666 (5)	0.3275 (4)	0.0318 (15)
N3	0.2663 (3)	0.6133 (4)	0.3733 (4)	0.0314 (15)
N4	0.2249 (3)	0.5726 (4)	0.3176 (4)	0.0300 (15)
N5	0.3448 (3)	0.6653 (4)	0.2868 (4)	0.0295 (14)
N6	0.3146 (3)	0.6373 (4)	0.2142 (4)	0.0285 (14)
C1	0.1901 (4)	0.8342 (6)	0.2564 (5)	0.0366 (19)
C2	0.2231 (5)	0.8946 (6)	0.3042 (6)	0.042 (2)
H2A	0.2150	0.9538	0.3062	0.051*
C3	0.2700 (4)	0.8496 (6)	0.3478 (6)	0.037 (2)
H3A	0.3010	0.8730	0.3864	0.044*
C4	0.1337 (5)	0.8452 (7)	0.1946 (6)	0.043 (2)
H4A	0.1439	0.8173	0.1458	0.052*
C5	0.0771 (5)	0.7995 (11)	0.2185 (8)	0.078 (4)
H5A	0.0878	0.7399	0.2298	0.118*
H5B	0.0420	0.8026	0.1758	0.118*
H5C	0.0648	0.8266	0.2652	0.118*
C6	0.1208 (7)	0.9378 (8)	0.1757 (8)	0.074 (4)
H6A	0.1594	0.9653	0.1642	0.111*
H6B	0.1061	0.9659	0.2205	0.111*
H6C	0.0883	0.9424	0.1301	0.111*
C7	0.1979 (4)	0.5108 (5)	0.3537 (6)	0.0351 (19)
C8	0.2209 (4)	0.5105 (6)	0.4336 (5)	0.037 (2)
H8A	0.2091	0.4734	0.4725	0.045*
C9	0.2644 (4)	0.5759 (6)	0.4437 (5)	0.0345 (19)
H9A	0.2887	0.5918	0.4917	0.041*
C10	0.1491 (5)	0.4542 (6)	0.3095 (6)	0.043 (2)
H10A	0.1551	0.4555	0.2531	0.052*
C11	0.1576 (6)	0.3626 (6)	0.3382 (8)	0.057 (3)
H11A	0.2010	0.3444	0.3356	0.085*
H11B	0.1285	0.3255	0.3051	0.085*
H11C	0.1489	0.3590	0.3924	0.085*
C12	0.0841 (5)	0.4867 (8)	0.3160 (9)	0.065 (3)
H12A	0.0802	0.5453	0.2968	0.098*
H12B	0.0770	0.4852	0.3709	0.098*
H12C	0.0529	0.4509	0.2847	0.098*
C13	0.3585 (4)	0.6252 (5)	0.1701 (5)	0.0318 (18)
C14	0.4192 (4)	0.6446 (6)	0.2108 (5)	0.0331 (18)
H14A	0.4587	0.6406	0.1919	0.040*
C15	0.4076 (4)	0.6704 (6)	0.2830 (5)	0.0334 (18)
H15A	0.4386	0.6889	0.3242	0.040*
C16	0.3427 (5)	0.5959 (7)	0.0867 (5)	0.041 (2)
H16A	0.3078	0.5536	0.0850	0.050*
C17	0.3975 (7)	0.5522 (10)	0.0569 (8)	0.080 (4)
H17A	0.4088	0.5010	0.0881	0.120*
H17B	0.4336	0.5908	0.0614	0.120*
H17C	0.3856	0.5363	0.0020	0.120*
C18	0.3188 (7)	0.6702 (8)	0.0328 (6)	0.063 (3)
H18A	0.2840	0.6986	0.0535	0.094*
H18B	0.3042	0.6485	−0.0198	0.094*
H18C	0.3531	0.7108	0.0302	0.094*
C19	0.5017 (5)	0.8147 (7)	0.4151 (7)	0.052 (3)
H19A	0.5224	0.7758	0.3806	0.062*
C20	0.4472 (6)	0.8678 (7)	0.3926 (8)	0.061 (3)
H20A	0.4230	0.8721	0.3390	0.073*
C21	0.4351 (6)	0.9140 (7)	0.4592 (9)	0.065 (4)
H21A	0.4004	0.9561	0.4612	0.079*
C22	0.4800 (6)	0.8888 (8)	0.5227 (8)	0.067 (4)
H22A	0.4824	0.9100	0.5776	0.081*
C23	0.5202 (5)	0.8297 (7)	0.4959 (7)	0.054 (3)
H23A	0.5562	0.8013	0.5289	0.065*
C24	0.4090 (5)	0.6573 (6)	0.4660 (6)	0.040 (2)
H24A	0.4308	0.6153	0.4355	0.048*
C25	0.4273 (5)	0.6793 (7)	0.5453 (6)	0.047 (2)
H25A	0.4637	0.6548	0.5805	0.057*
C26	0.3850 (5)	0.7406 (8)	0.5669 (6)	0.053 (3)
H26A	0.3859	0.7669	0.6198	0.064*
C27	0.3404 (4)	0.7575 (6)	0.4998 (5)	0.041 (2)
H27A	0.3052	0.7995	0.4978	0.049*
C28	0.3543 (4)	0.7083 (5)	0.4356 (5)	0.0310 (17)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Tl1	0.0311 (2)	0.0495 (3)	0.0356 (2)	−0.00579 (15)	−0.00614 (14)	−0.00318 (16)
B1	0.026 (4)	0.033 (5)	0.026 (4)	0.001 (4)	0.000 (3)	0.008 (4)
Fe1	0.0291 (7)	0.0400 (8)	0.0358 (7)	−0.0098 (6)	−0.0002 (5)	−0.0067 (6)
N1	0.025 (3)	0.043 (4)	0.032 (4)	0.000 (3)	0.000 (3)	−0.001 (3)
N2	0.023 (3)	0.035 (4)	0.036 (4)	0.001 (3)	0.001 (3)	0.003 (3)
N3	0.029 (4)	0.026 (3)	0.039 (4)	−0.005 (3)	0.003 (3)	−0.003 (3)
N4	0.024 (3)	0.035 (4)	0.031 (3)	−0.009 (3)	0.002 (3)	−0.002 (3)
N5	0.027 (3)	0.031 (3)	0.030 (3)	−0.003 (3)	0.001 (3)	−0.006 (3)
N6	0.025 (3)	0.035 (4)	0.024 (3)	−0.007 (3)	−0.001 (3)	−0.004 (3)
C1	0.031 (5)	0.042 (5)	0.037 (5)	−0.001 (4)	0.004 (4)	0.005 (4)
C2	0.044 (6)	0.031 (5)	0.051 (6)	0.003 (4)	0.004 (4)	0.002 (4)
C3	0.030 (4)	0.032 (4)	0.047 (5)	0.000 (3)	0.000 (4)	−0.007 (4)
C4	0.035 (5)	0.062 (6)	0.030 (4)	0.007 (4)	−0.002 (4)	0.011 (4)
C5	0.025 (5)	0.133 (13)	0.072 (8)	0.003 (7)	−0.007 (5)	0.027 (9)
C6	0.093 (11)	0.064 (8)	0.058 (7)	0.026 (7)	−0.016 (7)	0.004 (6)
C7	0.028 (4)	0.028 (4)	0.050 (5)	−0.004 (3)	0.006 (4)	−0.003 (4)
C8	0.033 (4)	0.042 (5)	0.040 (5)	−0.006 (4)	0.013 (4)	0.007 (4)
C9	0.037 (5)	0.039 (5)	0.027 (4)	−0.003 (4)	0.003 (3)	0.009 (4)
C10	0.038 (5)	0.042 (5)	0.048 (5)	−0.014 (4)	0.004 (4)	−0.013 (4)
C11	0.053 (7)	0.042 (6)	0.076 (8)	−0.019 (5)	0.013 (6)	−0.008 (5)
C12	0.033 (6)	0.068 (8)	0.096 (10)	−0.012 (5)	0.008 (6)	−0.021 (7)
C13	0.039 (5)	0.023 (4)	0.032 (4)	0.000 (3)	−0.002 (3)	0.000 (3)
C14	0.019 (4)	0.044 (5)	0.038 (4)	−0.002 (3)	0.006 (3)	0.000 (4)
C15	0.029 (4)	0.038 (5)	0.033 (4)	0.001 (3)	0.002 (3)	−0.001 (4)
C16	0.043 (5)	0.048 (5)	0.034 (5)	−0.007 (4)	0.009 (4)	−0.010 (4)
C17	0.076 (10)	0.107 (12)	0.056 (7)	0.014 (8)	0.001 (7)	−0.038 (8)
C18	0.090 (10)	0.064 (8)	0.032 (5)	−0.011 (7)	0.003 (5)	0.010 (5)
C19	0.044 (6)	0.052 (6)	0.064 (7)	−0.014 (5)	0.022 (5)	−0.006 (5)
C20	0.047 (6)	0.059 (7)	0.076 (8)	−0.027 (5)	0.005 (6)	0.013 (6)
C21	0.048 (7)	0.041 (6)	0.109 (11)	−0.008 (5)	0.015 (7)	−0.012 (7)
C22	0.054 (7)	0.067 (8)	0.081 (9)	−0.032 (6)	0.011 (6)	−0.046 (7)
C23	0.029 (5)	0.062 (7)	0.067 (7)	−0.014 (5)	−0.010 (5)	−0.019 (6)
C24	0.039 (5)	0.035 (4)	0.042 (5)	−0.004 (4)	−0.006 (4)	0.007 (4)
C25	0.050 (6)	0.055 (6)	0.032 (5)	−0.008 (5)	−0.013 (4)	0.001 (4)
C26	0.057 (7)	0.069 (7)	0.033 (5)	−0.011 (5)	0.009 (4)	−0.004 (5)
C27	0.033 (5)	0.051 (6)	0.039 (5)	−0.010 (4)	0.004 (4)	−0.007 (4)
C28	0.031 (4)	0.030 (4)	0.031 (4)	−0.011 (3)	−0.001 (3)	−0.001 (3)

Geometric parameters (Å, º) top

Tl1—N1	2.513 (7)	C9—H9A	0.9500
Tl1—N4	2.473 (7)	C10—C12	1.504 (14)
Tl1—N6	2.499 (7)	C10—C11	1.528 (14)
B1—N5	1.542 (11)	C10—H10A	1.0000
B1—N2	1.559 (11)	C11—H11A	0.9800
B1—N3	1.571 (11)	C11—H11B	0.9800
B1—C28	1.616 (11)	C11—H11C	0.9800
Fe1—C20	2.033 (12)	C12—H12A	0.9800
Fe1—C25	2.042 (10)	C12—H12B	0.9800
Fe1—C22	2.048 (10)	C12—H12C	0.9800
Fe1—C23	2.048 (10)	C13—C14	1.426 (12)
Fe1—C26	2.050 (11)	C13—C16	1.507 (12)
Fe1—C27	2.055 (10)	C14—C15	1.367 (12)
Fe1—C19	2.055 (11)	C14—H14A	0.9500
Fe1—C21	2.058 (12)	C15—H15A	0.9500
Fe1—C24	2.066 (10)	C16—C17	1.512 (16)
Fe1—C28	2.071 (8)	C16—C18	1.538 (15)
N1—C1	1.348 (12)	C16—H16A	1.0000
N1—N2	1.384 (9)	C17—H17A	0.9800
N2—C3	1.352 (11)	C17—H17B	0.9800
N3—C9	1.357 (11)	C17—H17C	0.9800
N3—N4	1.377 (9)	C18—H18A	0.9800
N4—C7	1.331 (11)	C18—H18B	0.9800
N5—C15	1.362 (11)	C18—H18C	0.9800
N5—N6	1.402 (9)	C19—C23	1.418 (16)
N6—C13	1.305 (11)	C19—C20	1.447 (17)
C1—C2	1.388 (14)	C19—H19A	1.0000
C1—C4	1.511 (12)	C20—C21	1.415 (19)
C2—C3	1.368 (13)	C20—H20A	1.0000
C2—H2A	0.9500	C21—C22	1.41 (2)
C3—H3A	0.9500	C21—H21A	1.0000
C4—C6	1.511 (15)	C22—C23	1.391 (17)
C4—C5	1.518 (16)	C22—H22A	1.0000
C4—H4A	1.0000	C23—H23A	1.0000
C5—H5A	0.9800	C24—C25	1.416 (13)
C5—H5B	0.9800	C24—C28	1.460 (12)
C5—H5C	0.9800	C24—H24A	1.0000
C6—H6A	0.9800	C25—C26	1.409 (16)
C6—H6B	0.9800	C25—H25A	1.0000
C6—H6C	0.9800	C26—C27	1.424 (14)
C7—C8	1.399 (13)	C26—H26A	1.0000
C7—C10	1.502 (11)	C27—C28	1.419 (13)
C8—C9	1.385 (12)	C27—H27A	1.0000
C8—H8A	0.9500

N4—Tl1—N6	73.6 (2)	C8—C9—H9A	125.9
N4—Tl1—N1	74.0 (2)	C7—C10—C12	110.4 (8)
N6—Tl1—N1	76.1 (2)	C7—C10—C11	110.5 (9)
N5—B1—N2	107.9 (7)	C12—C10—C11	111.6 (9)
N5—B1—N3	109.0 (7)	C7—C10—H10A	108.1
N2—B1—N3	108.4 (7)	C12—C10—H10A	108.1
N5—B1—C28	113.3 (7)	C11—C10—H10A	108.1
N2—B1—C28	113.0 (7)	C10—C11—H11A	109.5
N3—B1—C28	105.1 (6)	C10—C11—H11B	109.5
C20—Fe1—C25	163.2 (5)	H11A—C11—H11B	109.5
C20—Fe1—C22	68.0 (6)	C10—C11—H11C	109.5
C25—Fe1—C22	119.0 (5)	H11A—C11—H11C	109.5
C20—Fe1—C23	68.2 (5)	H11B—C11—H11C	109.5
C25—Fe1—C23	106.8 (5)	C10—C12—H12A	109.5
C22—Fe1—C23	39.7 (5)	C10—C12—H12B	109.5
C20—Fe1—C26	156.1 (5)	H12A—C12—H12B	109.5
C25—Fe1—C26	40.3 (4)	C10—C12—H12C	109.5
C22—Fe1—C26	105.3 (5)	H12A—C12—H12C	109.5
C23—Fe1—C26	122.2 (5)	H12B—C12—H12C	109.5
C20—Fe1—C27	122.7 (5)	N6—C13—C14	111.5 (7)
C25—Fe1—C27	67.7 (4)	N6—C13—C16	121.0 (8)
C22—Fe1—C27	123.6 (5)	C14—C13—C16	127.4 (9)
C23—Fe1—C27	159.0 (4)	C15—C14—C13	104.1 (8)
C26—Fe1—C27	40.6 (4)	C15—C14—H14A	127.9
C20—Fe1—C19	41.5 (5)	C13—C14—H14A	127.9
C25—Fe1—C19	124.5 (5)	N5—C15—C14	109.4 (7)
C22—Fe1—C19	68.0 (5)	N5—C15—H15A	125.3
C23—Fe1—C19	40.4 (5)	C14—C15—H15A	125.3
C26—Fe1—C19	159.4 (5)	C13—C16—C17	112.3 (9)
C27—Fe1—C19	159.2 (4)	C13—C16—C18	111.1 (8)
C20—Fe1—C21	40.5 (5)	C17—C16—C18	110.5 (10)
C25—Fe1—C21	154.1 (5)	C13—C16—H16A	107.6
C22—Fe1—C21	40.3 (5)	C17—C16—H16A	107.6
C23—Fe1—C21	67.4 (5)	C18—C16—H16A	107.6
C26—Fe1—C21	119.7 (5)	C16—C17—H17A	109.5
C27—Fe1—C21	108.1 (5)	C16—C17—H17B	109.5
C19—Fe1—C21	68.6 (5)	H17A—C17—H17B	109.5
C20—Fe1—C24	127.7 (5)	C16—C17—H17C	109.5
C25—Fe1—C24	40.3 (4)	H17A—C17—H17C	109.5
C22—Fe1—C24	155.2 (5)	H17B—C17—H17C	109.5
C23—Fe1—C24	122.4 (4)	C16—C18—H18A	109.5
C26—Fe1—C24	67.8 (4)	C16—C18—H18B	109.5
C27—Fe1—C24	67.5 (4)	H18A—C18—H18B	109.5
C19—Fe1—C24	109.7 (4)	C16—C18—H18C	109.5
C21—Fe1—C24	164.0 (5)	H18A—C18—H18C	109.5
C20—Fe1—C28	109.5 (4)	H18B—C18—H18C	109.5
C25—Fe1—C28	69.1 (4)	C23—C19—C20	106.0 (11)
C22—Fe1—C28	160.7 (5)	C23—C19—Fe1	69.5 (6)
C23—Fe1—C28	158.9 (4)	C20—C19—Fe1	68.5 (6)
C26—Fe1—C28	68.8 (4)	C23—C19—H19A	127.0
C27—Fe1—C28	40.2 (4)	C20—C19—H19A	127.0
C19—Fe1—C28	123.8 (4)	Fe1—C19—H19A	127.0
C21—Fe1—C28	125.4 (4)	C21—C20—C19	108.1 (12)
C24—Fe1—C28	41.3 (3)	C21—C20—Fe1	70.7 (8)
C1—N1—N2	105.0 (7)	C19—C20—Fe1	70.1 (7)
C1—N1—Tl1	128.1 (6)	C21—C20—H20A	125.9
N2—N1—Tl1	124.5 (5)	C19—C20—H20A	125.9
C3—N2—N1	109.3 (7)	Fe1—C20—H20A	125.9
C3—N2—B1	130.4 (7)	C22—C21—C20	107.7 (11)
N1—N2—B1	120.2 (7)	C22—C21—Fe1	69.5 (7)
C9—N3—N4	109.2 (7)	C20—C21—Fe1	68.9 (6)
C9—N3—B1	127.3 (7)	C22—C21—H21A	126.2
N4—N3—B1	123.5 (7)	C20—C21—H21A	126.2
C7—N4—N3	107.0 (7)	Fe1—C21—H21A	126.2
C7—N4—Tl1	129.3 (6)	C23—C22—C21	108.6 (11)
N3—N4—Tl1	122.9 (5)	C23—C22—Fe1	70.2 (6)
C15—N5—N6	108.4 (7)	C21—C22—Fe1	70.2 (6)
C15—N5—B1	128.7 (7)	C23—C22—H22A	125.7
N6—N5—B1	122.8 (6)	C21—C22—H22A	125.7
C13—N6—N5	106.5 (7)	Fe1—C22—H22A	125.7
C13—N6—Tl1	130.5 (5)	C22—C23—C19	109.6 (11)
N5—N6—Tl1	122.8 (5)	C22—C23—Fe1	70.1 (6)
N1—C1—C2	111.8 (8)	C19—C23—Fe1	70.0 (6)
N1—C1—C4	118.7 (8)	C22—C23—H23A	125.2
C2—C1—C4	129.5 (9)	C19—C23—H23A	125.2
C3—C2—C1	104.4 (8)	Fe1—C23—H23A	125.2
C3—C2—H2A	127.8	C25—C24—C28	108.4 (9)
C1—C2—H2A	127.8	C25—C24—Fe1	68.9 (6)
N2—C3—C2	109.5 (8)	C28—C24—Fe1	69.5 (5)
N2—C3—H3A	125.2	C25—C24—H24A	125.8
C2—C3—H3A	125.2	C28—C24—H24A	125.8
C1—C4—C6	111.7 (9)	Fe1—C24—H24A	125.8
C1—C4—C5	110.4 (8)	C26—C25—C24	108.7 (9)
C6—C4—C5	112.6 (11)	C26—C25—Fe1	70.2 (6)
C1—C4—H4A	107.3	C24—C25—Fe1	70.8 (6)
C6—C4—H4A	107.3	C26—C25—H25A	125.6
C5—C4—H4A	107.3	C24—C25—H25A	125.6
C4—C5—H5A	109.5	Fe1—C25—H25A	125.6
C4—C5—H5B	109.5	C25—C26—C27	107.4 (9)
H5A—C5—H5B	109.5	C25—C26—Fe1	69.5 (6)
C4—C5—H5C	109.5	C27—C26—Fe1	69.9 (6)
H5A—C5—H5C	109.5	C25—C26—H26A	126.3
H5B—C5—H5C	109.5	C27—C26—H26A	126.3
C4—C6—H6A	109.5	Fe1—C26—H26A	126.3
C4—C6—H6B	109.5	C28—C27—C26	110.1 (9)
H6A—C6—H6B	109.5	C28—C27—Fe1	70.5 (5)
C4—C6—H6C	109.5	C26—C27—Fe1	69.5 (6)
H6A—C6—H6C	109.5	C28—C27—H27A	125.0
H6B—C6—H6C	109.5	C26—C27—H27A	125.0
N4—C7—C8	110.4 (8)	Fe1—C27—H27A	125.0
N4—C7—C10	120.8 (9)	C27—C28—C24	105.4 (8)
C8—C7—C10	128.8 (9)	C27—C28—B1	127.2 (8)
C9—C8—C7	105.2 (8)	C24—C28—B1	125.0 (8)
C9—C8—H8A	127.4	C27—C28—Fe1	69.3 (5)
C7—C8—H8A	127.4	C24—C28—Fe1	69.2 (5)
N3—C9—C8	108.2 (8)	B1—C28—Fe1	139.3 (6)
N3—C9—H9A	125.9

N4—Tl1—N1—C1	−154.0 (8)	C25—Fe1—C22—C21	−159.3 (8)
N6—Tl1—N1—C1	129.3 (8)	C23—Fe1—C22—C21	119.3 (12)
N4—Tl1—N1—N2	46.6 (6)	C26—Fe1—C22—C21	−118.2 (8)
N6—Tl1—N1—N2	−30.0 (6)	C27—Fe1—C22—C21	−78.0 (9)
C1—N1—N2—C3	0.0 (10)	C19—Fe1—C22—C21	82.4 (9)
Tl1—N1—N2—C3	163.2 (6)	C24—Fe1—C22—C21	171.9 (10)
C1—N1—N2—B1	−176.0 (7)	C28—Fe1—C22—C21	−48.9 (18)
Tl1—N1—N2—B1	−12.7 (10)	C21—C22—C23—C19	−0.9 (14)
N5—B1—N2—C3	−107.3 (10)	Fe1—C22—C23—C19	59.1 (8)
N3—B1—N2—C3	134.7 (9)	C21—C22—C23—Fe1	−59.9 (8)
C28—B1—N2—C3	18.7 (13)	C20—C19—C23—C22	−0.1 (13)
N5—B1—N2—N1	67.7 (9)	Fe1—C19—C23—C22	−59.1 (8)
N3—B1—N2—N1	−50.2 (10)	C20—C19—C23—Fe1	59.1 (7)
C28—B1—N2—N1	−166.3 (7)	C20—Fe1—C23—C22	81.5 (9)
N5—B1—N3—C9	127.2 (9)	C25—Fe1—C23—C22	−115.5 (9)
N2—B1—N3—C9	−115.6 (9)	C26—Fe1—C23—C22	−74.2 (10)
C28—B1—N3—C9	5.5 (12)	C27—Fe1—C23—C22	−44.0 (17)
N5—B1—N3—N4	−51.8 (10)	C19—Fe1—C23—C22	120.7 (11)
N2—B1—N3—N4	65.4 (10)	C21—Fe1—C23—C22	37.6 (9)
C28—B1—N3—N4	−173.6 (7)	C24—Fe1—C23—C22	−156.7 (8)
C9—N3—N4—C7	0.0 (10)	C28—Fe1—C23—C22	169.2 (11)
B1—N3—N4—C7	179.2 (7)	C20—Fe1—C23—C19	−39.2 (7)
C9—N3—N4—Tl1	170.8 (6)	C25—Fe1—C23—C19	123.8 (7)
B1—N3—N4—Tl1	−10.0 (10)	C22—Fe1—C23—C19	−120.7 (11)
N6—Tl1—N4—C7	−145.6 (8)	C26—Fe1—C23—C19	165.1 (7)
N1—Tl1—N4—C7	134.5 (8)	C27—Fe1—C23—C19	−164.7 (11)
N6—Tl1—N4—N3	45.8 (6)	C21—Fe1—C23—C19	−83.1 (8)
N1—Tl1—N4—N3	−34.0 (6)	C24—Fe1—C23—C19	82.5 (8)
N2—B1—N5—C15	114.2 (9)	C28—Fe1—C23—C19	48.5 (15)
N3—B1—N5—C15	−128.2 (9)	C20—Fe1—C24—C25	163.6 (7)
C28—B1—N5—C15	−11.6 (12)	C22—Fe1—C24—C25	40.5 (14)
N2—B1—N5—N6	−61.7 (10)	C23—Fe1—C24—C25	77.4 (8)
N3—B1—N5—N6	55.8 (9)	C26—Fe1—C24—C25	−37.6 (7)
C28—B1—N5—N6	172.5 (7)	C27—Fe1—C24—C25	−81.6 (7)
C15—N5—N6—C13	1.0 (9)	C19—Fe1—C24—C25	120.5 (7)
B1—N5—N6—C13	177.7 (7)	C21—Fe1—C24—C25	−158.7 (17)
C15—N5—N6—Tl1	−174.9 (5)	C28—Fe1—C24—C25	−120.3 (9)
B1—N5—N6—Tl1	1.7 (10)	C20—Fe1—C24—C28	−76.1 (8)
N4—Tl1—N6—C13	143.3 (8)	C25—Fe1—C24—C28	120.3 (9)
N1—Tl1—N6—C13	−139.6 (8)	C22—Fe1—C24—C28	160.8 (11)
N4—Tl1—N6—N5	−41.9 (6)	C23—Fe1—C24—C28	−162.2 (6)
N1—Tl1—N6—N5	35.2 (6)	C26—Fe1—C24—C28	82.7 (6)
N2—N1—C1—C2	−0.1 (10)	C27—Fe1—C24—C28	38.7 (5)
Tl1—N1—C1—C2	−162.5 (7)	C19—Fe1—C24—C28	−119.2 (6)
N2—N1—C1—C4	179.3 (8)	C21—Fe1—C24—C28	−38 (2)
Tl1—N1—C1—C4	16.8 (12)	C28—C24—C25—C26	1.8 (12)
N1—C1—C2—C3	0.2 (12)	Fe1—C24—C25—C26	60.2 (8)
C4—C1—C2—C3	−179.1 (10)	C28—C24—C25—Fe1	−58.4 (6)
N1—N2—C3—C2	0.1 (11)	C20—Fe1—C25—C26	−169.8 (14)
B1—N2—C3—C2	175.6 (9)	C22—Fe1—C25—C26	79.1 (8)
C1—C2—C3—N2	−0.2 (12)	C23—Fe1—C25—C26	120.3 (7)
N1—C1—C4—C6	−168.0 (10)	C27—Fe1—C25—C26	−38.2 (6)
C2—C1—C4—C6	11.3 (16)	C19—Fe1—C25—C26	161.1 (6)
N1—C1—C4—C5	65.9 (13)	C21—Fe1—C25—C26	47.6 (13)
C2—C1—C4—C5	−114.8 (13)	C24—Fe1—C25—C26	−119.1 (9)
N3—N4—C7—C8	0.4 (10)	C28—Fe1—C25—C26	−81.5 (6)
Tl1—N4—C7—C8	−169.6 (6)	C20—Fe1—C25—C24	−50.7 (17)
N3—N4—C7—C10	179.2 (8)	C22—Fe1—C25—C24	−161.8 (7)
Tl1—N4—C7—C10	9.2 (12)	C23—Fe1—C25—C24	−120.5 (7)
N4—C7—C8—C9	−0.6 (11)	C26—Fe1—C25—C24	119.1 (9)
C10—C7—C8—C9	−179.4 (9)	C27—Fe1—C25—C24	81.0 (6)
N4—N3—C9—C8	−0.4 (10)	C19—Fe1—C25—C24	−79.8 (7)
B1—N3—C9—C8	−179.6 (8)	C21—Fe1—C25—C24	166.8 (10)
C7—C8—C9—N3	0.6 (10)	C28—Fe1—C25—C24	37.6 (6)
N4—C7—C10—C12	−95.4 (12)	C24—C25—C26—C27	−0.7 (12)
C8—C7—C10—C12	83.2 (13)	Fe1—C25—C26—C27	59.9 (7)
N4—C7—C10—C11	140.7 (9)	C24—C25—C26—Fe1	−60.6 (7)
C8—C7—C10—C11	−40.7 (14)	C20—Fe1—C26—C25	172.8 (10)
N5—N6—C13—C14	−0.2 (9)	C22—Fe1—C26—C25	−117.2 (7)
Tl1—N6—C13—C14	175.3 (5)	C23—Fe1—C26—C25	−77.6 (7)
N5—N6—C13—C16	−179.1 (8)	C27—Fe1—C26—C25	118.5 (9)
Tl1—N6—C13—C16	−3.6 (12)	C19—Fe1—C26—C25	−49.3 (15)
N6—C13—C14—C15	−0.6 (10)	C21—Fe1—C26—C25	−158.1 (6)
C16—C13—C14—C15	178.1 (9)	C24—Fe1—C26—C25	37.6 (6)
N6—N5—C15—C14	−1.4 (10)	C28—Fe1—C26—C25	82.2 (6)
B1—N5—C15—C14	−177.8 (8)	C20—Fe1—C26—C27	54.3 (14)
C13—C14—C15—N5	1.2 (10)	C25—Fe1—C26—C27	−118.5 (9)
N6—C13—C16—C17	−156.5 (10)	C22—Fe1—C26—C27	124.3 (7)
C14—C13—C16—C17	24.8 (14)	C23—Fe1—C26—C27	163.9 (6)
N6—C13—C16—C18	79.1 (11)	C19—Fe1—C26—C27	−167.8 (11)
C14—C13—C16—C18	−99.5 (11)	C21—Fe1—C26—C27	83.4 (8)
C20—Fe1—C19—C23	117.6 (10)	C24—Fe1—C26—C27	−80.9 (6)
C25—Fe1—C19—C23	−74.7 (8)	C28—Fe1—C26—C27	−36.3 (6)
C22—Fe1—C19—C23	36.3 (8)	C25—C26—C27—C28	−0.7 (12)
C26—Fe1—C19—C23	−38.2 (16)	Fe1—C26—C27—C28	59.0 (7)
C27—Fe1—C19—C23	164.6 (11)	C25—C26—C27—Fe1	−59.6 (7)
C21—Fe1—C19—C23	79.8 (8)	C20—Fe1—C27—C28	81.7 (7)
C24—Fe1—C19—C23	−117.2 (7)	C25—Fe1—C27—C28	−83.5 (6)
C28—Fe1—C19—C23	−161.1 (6)	C22—Fe1—C27—C28	165.5 (7)
C25—Fe1—C19—C20	167.8 (7)	C23—Fe1—C27—C28	−162.3 (12)
C22—Fe1—C19—C20	−81.3 (8)	C26—Fe1—C27—C28	−121.4 (9)
C23—Fe1—C19—C20	−117.6 (10)	C19—Fe1—C27—C28	46.6 (15)
C26—Fe1—C19—C20	−155.8 (12)	C21—Fe1—C27—C28	123.8 (7)
C27—Fe1—C19—C20	47.0 (15)	C24—Fe1—C27—C28	−39.7 (5)
C21—Fe1—C19—C20	−37.8 (7)	C20—Fe1—C27—C26	−157.0 (7)
C24—Fe1—C19—C20	125.2 (7)	C25—Fe1—C27—C26	37.9 (6)
C28—Fe1—C19—C20	81.3 (8)	C22—Fe1—C27—C26	−73.1 (9)
C23—C19—C20—C21	1.0 (12)	C23—Fe1—C27—C26	−40.9 (15)
Fe1—C19—C20—C21	60.7 (8)	C19—Fe1—C27—C26	167.9 (12)
C23—C19—C20—Fe1	−59.8 (7)	C21—Fe1—C27—C26	−114.8 (8)
C25—Fe1—C20—C21	−155.8 (14)	C24—Fe1—C27—C26	81.6 (7)
C22—Fe1—C20—C21	−37.4 (7)	C28—Fe1—C27—C26	121.4 (9)
C23—Fe1—C20—C21	−80.3 (8)	C26—C27—C28—C24	1.7 (10)
C26—Fe1—C20—C21	40.6 (15)	Fe1—C27—C28—C24	60.1 (6)
C27—Fe1—C20—C21	79.5 (8)	C26—C27—C28—B1	164.7 (8)
C19—Fe1—C20—C21	−118.5 (10)	Fe1—C27—C28—B1	−136.9 (8)
C24—Fe1—C20—C21	164.9 (7)	C26—C27—C28—Fe1	−58.4 (7)
C28—Fe1—C20—C21	122.1 (7)	C25—C24—C28—C27	−2.1 (10)
C25—Fe1—C20—C19	−37.3 (18)	Fe1—C24—C28—C27	−60.2 (6)
C22—Fe1—C20—C19	81.2 (8)	C25—C24—C28—B1	−165.6 (8)
C23—Fe1—C20—C19	38.3 (7)	Fe1—C24—C28—B1	136.3 (8)
C26—Fe1—C20—C19	159.1 (10)	C25—C24—C28—Fe1	58.1 (7)
C27—Fe1—C20—C19	−162.0 (6)	N5—B1—C28—C27	157.6 (8)
C21—Fe1—C20—C19	118.5 (10)	N2—B1—C28—C27	34.6 (12)
C24—Fe1—C20—C19	−76.5 (8)	N3—B1—C28—C27	−83.4 (10)
C28—Fe1—C20—C19	−119.3 (7)	N5—B1—C28—C24	−42.5 (11)
C19—C20—C21—C22	−1.5 (13)	N2—B1—C28—C24	−165.5 (8)
Fe1—C20—C21—C22	58.8 (9)	N3—B1—C28—C24	76.4 (10)
C19—C20—C21—Fe1	−60.3 (7)	N5—B1—C28—Fe1	56.0 (12)
C20—Fe1—C21—C22	−119.5 (11)	N2—B1—C28—Fe1	−67.0 (12)
C25—Fe1—C21—C22	44.8 (14)	N3—B1—C28—Fe1	175.0 (7)
C23—Fe1—C21—C22	−37.1 (8)	C20—Fe1—C28—C27	−117.9 (7)
C26—Fe1—C21—C22	78.2 (9)	C25—Fe1—C28—C27	79.9 (6)
C27—Fe1—C21—C22	121.0 (8)	C22—Fe1—C28—C27	−38.8 (17)
C19—Fe1—C21—C22	−80.8 (8)	C23—Fe1—C28—C27	162.4 (12)
C24—Fe1—C21—C22	−167.7 (16)	C26—Fe1—C28—C27	36.6 (6)
C28—Fe1—C21—C22	162.2 (7)	C19—Fe1—C28—C27	−161.9 (6)
C25—Fe1—C21—C20	164.3 (10)	C21—Fe1—C28—C27	−75.5 (8)
C22—Fe1—C21—C20	119.5 (11)	C24—Fe1—C28—C27	116.6 (8)
C23—Fe1—C21—C20	82.4 (8)	C20—Fe1—C28—C24	125.5 (7)
C26—Fe1—C21—C20	−162.3 (7)	C25—Fe1—C28—C24	−36.7 (6)
C27—Fe1—C21—C20	−119.5 (7)	C22—Fe1—C28—C24	−155.4 (15)
C19—Fe1—C21—C20	38.7 (7)	C23—Fe1—C28—C24	45.8 (14)
C24—Fe1—C21—C20	−48 (2)	C26—Fe1—C28—C24	−80.0 (6)
C28—Fe1—C21—C20	−78.3 (8)	C27—Fe1—C28—C24	−116.6 (8)
C20—C21—C22—C23	1.5 (14)	C19—Fe1—C28—C24	81.5 (7)
Fe1—C21—C22—C23	59.9 (8)	C21—Fe1—C28—C24	167.9 (7)
C20—C21—C22—Fe1	−58.4 (8)	C20—Fe1—C28—B1	5.5 (11)
C20—Fe1—C22—C23	−81.8 (9)	C25—Fe1—C28—B1	−156.7 (11)
C25—Fe1—C22—C23	81.3 (9)	C22—Fe1—C28—B1	84.6 (18)
C26—Fe1—C22—C23	122.5 (8)	C23—Fe1—C28—B1	−74.2 (16)
C27—Fe1—C22—C23	162.6 (7)	C26—Fe1—C28—B1	160.0 (11)
C19—Fe1—C22—C23	−37.0 (8)	C27—Fe1—C28—B1	123.5 (12)
C21—Fe1—C22—C23	−119.3 (12)	C19—Fe1—C28—B1	−38.5 (12)
C24—Fe1—C22—C23	52.6 (15)	C21—Fe1—C28—B1	47.9 (12)
C28—Fe1—C22—C23	−168.3 (12)	C24—Fe1—C28—B1	−120.0 (12)
C20—Fe1—C22—C21	37.5 (8)

(3) Chlorido[ferrocenyltris(3-tert-butylpyrazol-1-yl-κN²)borato]cobalt(II) top

Crystal data top

[CoFe(C₅H₅)(C₂₆H₃₇BN₆)Cl]	F(000) = 1380
M_r = 659.75	D_x = 1.405 Mg m⁻³
Monoclinic, P2₁/n	Mo Kα radiation, λ = 0.71073 Å
a = 10.3229 (19) Å	Cell parameters from 926 reflections
b = 18.362 (3) Å	θ = 2.3–22.6°
c = 16.642 (3) Å	µ = 1.11 mm⁻¹
β = 98.595 (4)°	T = 200 K
V = 3119.0 (10) Å³	Block, green
Z = 4	0.22 × 0.12 × 0.08 mm

Data collection top

Bruker APEXII diffractometer	7738 independent reflections
Radiation source: fine-focus sealed tube	5474 reflections with I > 2σ(I)
Graphite monochromator	R_int = 0.075
Detector resolution: 836.6 pixels mm^-1	θ_max = 28.3°, θ_min = 1.7°
ω scans	h = −13→13
Absorption correction: multi-scan SADABS (Bruker, 2006)	k = −24→24
T_min = 0.793, T_max = 0.916	l = −22→21
35164 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)] = 0.049	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.116	H-atom parameters constrained
S = 1.04	w = 1/[σ²(F_o²) + (0.0418P)² + 0.2607P] where P = (F_o² + 2F_c²)/3
7738 reflections	(Δ/σ)_max = 0.001
379 parameters	Δρ_max = 0.43 e Å⁻³
0 restraints	Δρ_min = −0.36 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
Co1	0.41385 (4)	0.26150 (2)	0.91264 (2)	0.03001 (11)
Fe1	0.26848 (4)	0.03005 (2)	1.16328 (2)	0.02545 (11)
B1	0.3962 (3)	0.14694 (17)	1.03801 (19)	0.0250 (6)
Cl1	0.42480 (9)	0.35077 (5)	0.82471 (6)	0.0524 (2)
N1	0.5770 (2)	0.21388 (12)	0.97311 (15)	0.0290 (5)
N2	0.5426 (2)	0.16585 (12)	1.02987 (14)	0.0267 (5)
N3	0.3235 (2)	0.16461 (13)	0.88420 (14)	0.0286 (5)
N4	0.3262 (2)	0.12114 (12)	0.95272 (14)	0.0258 (5)
N5	0.3263 (2)	0.28128 (12)	1.01220 (14)	0.0273 (5)
N6	0.3260 (2)	0.21895 (12)	1.05862 (14)	0.0261 (5)
C1	0.7094 (3)	0.21351 (15)	0.98062 (18)	0.0291 (6)
C2	0.7594 (3)	0.16510 (16)	1.04205 (19)	0.0338 (7)
H2A	0.8490	0.1542	1.0599	0.041*
C3	0.6520 (3)	0.13616 (16)	1.07172 (18)	0.0295 (6)
H3A	0.6548	0.1014	1.1142	0.035*
C4	0.7832 (3)	0.25858 (16)	0.9262 (2)	0.0352 (7)
C5	0.7669 (4)	0.34014 (17)	0.9433 (2)	0.0482 (9)
H5A	0.8047	0.3509	0.9996	0.072*
H5B	0.6735	0.3526	0.9348	0.072*
H5C	0.8120	0.3689	0.9063	0.072*
C6	0.7302 (3)	0.24227 (19)	0.8365 (2)	0.0450 (8)
H6A	0.7343	0.1897	0.8268	0.067*
H6B	0.7836	0.2679	0.8015	0.067*
H6C	0.6392	0.2588	0.8242	0.067*
C7	0.9292 (3)	0.23841 (19)	0.9422 (2)	0.0491 (9)
H7A	0.9650	0.2501	0.9986	0.074*
H7B	0.9764	0.2661	0.9054	0.074*
H7C	0.9392	0.1862	0.9328	0.074*
C8	0.2519 (3)	0.12865 (17)	0.82198 (17)	0.0302 (6)
C9	0.2081 (3)	0.06309 (17)	0.84974 (18)	0.0323 (7)
H9A	0.1562	0.0273	0.8187	0.039*
C10	0.2552 (3)	0.06081 (16)	0.93147 (18)	0.0298 (6)
H10A	0.2400	0.0226	0.9674	0.036*
C11	0.2247 (3)	0.15991 (19)	0.73661 (19)	0.0392 (8)
C12	0.1368 (4)	0.2278 (2)	0.7373 (2)	0.0572 (11)
H12A	0.0574	0.2148	0.7598	0.086*
H12B	0.1127	0.2459	0.6817	0.086*
H12C	0.1846	0.2658	0.7710	0.086*
C13	0.1527 (4)	0.1033 (2)	0.6797 (2)	0.0655 (12)
H13A	0.2068	0.0594	0.6800	0.098*
H13B	0.1356	0.1231	0.6244	0.098*
H13C	0.0695	0.0910	0.6979	0.098*
C14	0.3527 (3)	0.1802 (2)	0.7051 (2)	0.0452 (8)
H14A	0.4052	0.1362	0.7013	0.068*
H14B	0.4023	0.2148	0.7426	0.068*
H14C	0.3321	0.2026	0.6512	0.068*
C15	0.2533 (3)	0.33115 (15)	1.04467 (18)	0.0279 (6)
C16	0.2061 (3)	0.30090 (16)	1.11124 (19)	0.0350 (7)
H16A	0.1527	0.3240	1.1455	0.042*
C17	0.2526 (3)	0.23079 (16)	1.11704 (18)	0.0325 (7)
H17A	0.2354	0.1961	1.1564	0.039*
C18	0.2321 (3)	0.40836 (15)	1.01227 (19)	0.0315 (7)
C19	0.3636 (3)	0.44720 (17)	1.0143 (2)	0.0425 (8)
H19A	0.4173	0.4207	0.9802	0.064*
H19B	0.4091	0.4488	1.0703	0.064*
H19C	0.3485	0.4969	0.9936	0.064*
C20	0.1567 (3)	0.40836 (17)	0.9256 (2)	0.0393 (8)
H20A	0.2058	0.3804	0.8900	0.059*
H20B	0.1458	0.4586	0.9058	0.059*
H20C	0.0704	0.3861	0.9256	0.059*
C21	0.1489 (3)	0.44981 (17)	1.0669 (2)	0.0438 (8)
H21A	0.0643	0.4253	1.0656	0.066*
H21B	0.1345	0.4998	1.0470	0.066*
H21C	0.1951	0.4507	1.1228	0.066*
C22	0.0861 (3)	0.0503 (2)	1.1010 (2)	0.0409 (8)
H22A	0.0659	0.0794	1.0499	0.049*
C23	0.0939 (3)	0.07762 (17)	1.1810 (2)	0.0365 (7)
H23A	0.0818	0.1296	1.1962	0.044*
C24	0.1240 (3)	0.01915 (18)	1.2357 (2)	0.0375 (7)
H24A	0.1365	0.0223	1.2964	0.045*
C25	0.1344 (3)	−0.04484 (18)	1.1893 (2)	0.0423 (8)
H25A	0.1543	−0.0949	1.2114	0.051*
C26	0.1115 (3)	−0.02540 (19)	1.1061 (2)	0.0426 (8)
H26A	0.1114	−0.0594	1.0591	0.051*
C27	0.4234 (3)	0.09951 (16)	1.19444 (17)	0.0301 (6)
H27A	0.4182	0.1481	1.2209	0.036*
C28	0.4481 (3)	0.03229 (17)	1.23637 (19)	0.0351 (7)
H28A	0.4644	0.0255	1.2967	0.042*
C29	0.4448 (3)	−0.02316 (16)	1.17725 (19)	0.0336 (7)
H29A	0.4583	−0.0763	1.1886	0.040*
C30	0.4191 (3)	0.00903 (15)	1.09927 (18)	0.0290 (6)
H30A	0.4109	−0.0179	1.0465	0.035*
C31	0.4031 (2)	0.08674 (15)	1.10771 (17)	0.0247 (6)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Co1	0.0355 (2)	0.0276 (2)	0.0283 (2)	−0.00018 (17)	0.00935 (17)	0.00600 (17)
Fe1	0.0269 (2)	0.0267 (2)	0.0232 (2)	−0.00034 (16)	0.00494 (16)	0.00253 (17)
B1	0.0282 (15)	0.0254 (16)	0.0215 (16)	−0.0012 (13)	0.0039 (12)	−0.0011 (13)
Cl1	0.0672 (6)	0.0445 (5)	0.0507 (6)	0.0045 (4)	0.0259 (5)	0.0225 (4)
N1	0.0335 (13)	0.0261 (12)	0.0286 (14)	−0.0037 (10)	0.0092 (10)	0.0017 (10)
N2	0.0301 (12)	0.0259 (12)	0.0248 (13)	−0.0025 (10)	0.0061 (10)	0.0014 (10)
N3	0.0335 (13)	0.0306 (13)	0.0217 (13)	−0.0002 (10)	0.0038 (10)	0.0043 (10)
N4	0.0303 (12)	0.0275 (12)	0.0205 (12)	−0.0002 (10)	0.0064 (10)	0.0026 (10)
N5	0.0328 (13)	0.0235 (12)	0.0263 (13)	0.0017 (10)	0.0068 (10)	0.0053 (10)
N6	0.0328 (13)	0.0232 (12)	0.0229 (13)	0.0017 (10)	0.0064 (10)	0.0049 (10)
C1	0.0344 (15)	0.0250 (14)	0.0287 (16)	−0.0065 (12)	0.0075 (12)	−0.0063 (12)
C2	0.0314 (15)	0.0357 (17)	0.0351 (18)	−0.0009 (13)	0.0075 (13)	0.0005 (14)
C3	0.0326 (15)	0.0300 (15)	0.0260 (15)	−0.0006 (12)	0.0048 (12)	0.0000 (12)
C4	0.0378 (17)	0.0307 (16)	0.0399 (19)	−0.0085 (13)	0.0154 (14)	−0.0011 (14)
C5	0.056 (2)	0.0346 (18)	0.057 (2)	−0.0158 (16)	0.0163 (18)	−0.0024 (16)
C6	0.055 (2)	0.047 (2)	0.037 (2)	−0.0062 (16)	0.0206 (17)	0.0003 (16)
C7	0.0379 (19)	0.049 (2)	0.063 (3)	−0.0075 (16)	0.0154 (17)	0.0021 (19)
C8	0.0276 (14)	0.0413 (17)	0.0214 (15)	0.0020 (12)	0.0030 (11)	0.0023 (13)
C9	0.0318 (15)	0.0393 (17)	0.0253 (16)	−0.0058 (13)	0.0027 (12)	−0.0001 (13)
C10	0.0322 (15)	0.0297 (15)	0.0284 (16)	−0.0040 (12)	0.0078 (12)	0.0004 (12)
C11	0.0392 (17)	0.053 (2)	0.0240 (16)	−0.0031 (15)	0.0014 (13)	0.0053 (15)
C12	0.051 (2)	0.077 (3)	0.044 (2)	0.020 (2)	0.0089 (17)	0.026 (2)
C13	0.073 (3)	0.092 (3)	0.028 (2)	−0.026 (2)	−0.0056 (18)	0.004 (2)
C14	0.050 (2)	0.061 (2)	0.0263 (18)	−0.0014 (17)	0.0090 (15)	0.0086 (16)
C15	0.0262 (14)	0.0273 (15)	0.0296 (16)	0.0017 (11)	0.0019 (12)	−0.0039 (12)
C16	0.0430 (17)	0.0320 (16)	0.0324 (17)	0.0051 (13)	0.0138 (14)	−0.0006 (13)
C17	0.0411 (17)	0.0317 (16)	0.0267 (16)	0.0015 (13)	0.0119 (13)	0.0038 (13)
C18	0.0308 (15)	0.0238 (15)	0.0383 (18)	−0.0001 (12)	−0.0004 (13)	0.0034 (13)
C19	0.0374 (17)	0.0324 (17)	0.054 (2)	−0.0026 (14)	−0.0036 (15)	0.0055 (16)
C20	0.0390 (18)	0.0325 (17)	0.044 (2)	−0.0016 (14)	−0.0011 (15)	0.0072 (14)
C21	0.049 (2)	0.0293 (17)	0.054 (2)	0.0076 (15)	0.0078 (17)	−0.0042 (15)
C22	0.0276 (15)	0.064 (2)	0.0306 (18)	0.0041 (15)	0.0034 (13)	0.0046 (16)
C23	0.0337 (16)	0.0359 (17)	0.043 (2)	0.0058 (13)	0.0145 (14)	0.0055 (14)
C24	0.0358 (17)	0.048 (2)	0.0309 (18)	0.0008 (14)	0.0116 (13)	0.0038 (15)
C25	0.0328 (17)	0.0360 (18)	0.061 (2)	−0.0056 (13)	0.0176 (16)	0.0041 (16)
C26	0.0319 (17)	0.053 (2)	0.044 (2)	−0.0109 (15)	0.0083 (14)	−0.0153 (17)
C27	0.0307 (15)	0.0359 (16)	0.0236 (15)	−0.0049 (12)	0.0035 (12)	−0.0019 (12)
C28	0.0325 (16)	0.0441 (18)	0.0273 (16)	−0.0022 (13)	−0.0001 (12)	0.0123 (14)
C29	0.0297 (15)	0.0306 (16)	0.0402 (19)	0.0041 (12)	0.0046 (13)	0.0117 (14)
C30	0.0279 (14)	0.0292 (15)	0.0308 (17)	0.0028 (12)	0.0073 (12)	0.0022 (12)
C31	0.0236 (13)	0.0271 (14)	0.0237 (15)	−0.0005 (11)	0.0039 (11)	0.0034 (11)

Geometric parameters (Å, º) top

Co1—N1	2.026 (2)	C1—C4	1.514 (4)
Co1—N3	2.032 (2)	C2—C3	1.385 (4)
Co1—N5	2.035 (2)	C4—C7	1.536 (4)
Co1—Cl1	2.2115 (9)	C4—C5	1.538 (4)
Fe1—C26	2.027 (3)	C4—C6	1.540 (5)
Fe1—C22	2.043 (3)	C8—C9	1.389 (4)
Fe1—C25	2.043 (3)	C8—C11	1.519 (4)
Fe1—C29	2.048 (3)	C9—C10	1.375 (4)
Fe1—C30	2.049 (3)	C11—C13	1.523 (5)
Fe1—C27	2.051 (3)	C11—C12	1.542 (5)
Fe1—C28	2.060 (3)	C11—C14	1.539 (4)
Fe1—C23	2.063 (3)	C15—C16	1.391 (4)
Fe1—C31	2.063 (3)	C15—C18	1.521 (4)
Fe1—C24	2.063 (3)	C16—C17	1.372 (4)
B1—N4	1.567 (4)	C18—C19	1.529 (4)
B1—N6	1.570 (4)	C18—C20	1.533 (4)
B1—N2	1.576 (4)	C18—C21	1.542 (4)
B1—C31	1.596 (4)	C22—C26	1.415 (5)
N1—C1	1.354 (3)	C22—C23	1.413 (4)
N1—N2	1.377 (3)	C23—C24	1.412 (4)
N2—C3	1.350 (4)	C24—C25	1.419 (4)
N3—C8	1.351 (4)	C25—C26	1.415 (5)
N3—N4	1.389 (3)	C27—C28	1.422 (4)
N4—C10	1.346 (3)	C27—C31	1.446 (4)
N5—C15	1.349 (3)	C28—C29	1.413 (4)
N5—N6	1.381 (3)	C29—C30	1.414 (4)
N6—C17	1.336 (4)	C30—C31	1.446 (4)
C1—C2	1.394 (4)

N1—Co1—N3	93.23 (10)	N6—N5—Co1	110.23 (16)
N1—Co1—N5	96.32 (9)	C17—N6—N5	108.7 (2)
N3—Co1—N5	95.83 (9)	C17—N6—B1	128.8 (2)
N1—Co1—Cl1	121.84 (7)	N5—N6—B1	122.4 (2)
N3—Co1—Cl1	124.20 (7)	N1—C1—C2	109.2 (2)
N5—Co1—Cl1	118.63 (7)	N1—C1—C4	122.3 (3)
C26—Fe1—C22	40.69 (13)	C2—C1—C4	128.5 (3)
C26—Fe1—C25	40.70 (14)	C3—C2—C1	106.1 (3)
C22—Fe1—C25	68.13 (14)	N2—C3—C2	108.3 (3)
C26—Fe1—C29	116.63 (13)	C1—C4—C7	109.5 (3)
C22—Fe1—C29	151.70 (14)	C1—C4—C5	110.1 (3)
C25—Fe1—C29	105.89 (13)	C7—C4—C5	109.5 (3)
C26—Fe1—C30	106.07 (13)	C1—C4—C6	109.6 (2)
C22—Fe1—C30	118.97 (12)	C7—C4—C6	108.5 (3)
C25—Fe1—C30	125.06 (12)	C5—C4—C6	109.6 (3)
C29—Fe1—C30	40.39 (11)	N3—C8—C9	109.7 (3)
C26—Fe1—C27	165.87 (13)	N3—C8—C11	122.4 (3)
C22—Fe1—C27	129.77 (13)	C9—C8—C11	127.9 (3)
C25—Fe1—C27	153.21 (13)	C10—C9—C8	105.7 (3)
C29—Fe1—C27	67.78 (12)	N4—C10—C9	109.5 (3)
C30—Fe1—C27	67.97 (12)	C13—C11—C8	109.2 (3)
C26—Fe1—C28	150.83 (14)	C13—C11—C12	108.9 (3)
C22—Fe1—C28	167.31 (14)	C8—C11—C12	109.0 (3)
C25—Fe1—C28	117.84 (13)	C13—C11—C14	108.5 (3)
C29—Fe1—C28	40.23 (12)	C8—C11—C14	111.2 (3)
C30—Fe1—C28	67.96 (12)	C12—C11—C14	110.0 (3)
C27—Fe1—C28	40.47 (11)	N5—C15—C16	109.3 (3)
C26—Fe1—C23	68.03 (13)	N5—C15—C18	123.4 (3)
C22—Fe1—C23	40.25 (12)	C16—C15—C18	127.3 (3)
C25—Fe1—C23	67.71 (13)	C17—C16—C15	105.7 (3)
C29—Fe1—C23	165.05 (13)	N6—C17—C16	109.4 (3)
C30—Fe1—C23	154.32 (12)	C15—C18—C19	110.3 (2)
C27—Fe1—C23	111.42 (13)	C15—C18—C20	111.1 (2)
C28—Fe1—C23	129.44 (13)	C19—C18—C20	110.1 (3)
C26—Fe1—C31	126.00 (13)	C15—C18—C21	108.3 (2)
C22—Fe1—C31	108.21 (12)	C19—C18—C21	109.1 (3)
C25—Fe1—C31	163.33 (13)	C20—C18—C21	107.8 (3)
C29—Fe1—C31	69.19 (11)	C26—C22—C23	108.0 (3)
C30—Fe1—C31	41.17 (11)	C26—C22—Fe1	69.04 (18)
C27—Fe1—C31	41.17 (11)	C23—C22—Fe1	70.64 (18)
C28—Fe1—C31	69.35 (11)	C24—C23—C22	108.3 (3)
C23—Fe1—C31	120.79 (12)	C24—C23—Fe1	69.96 (17)
C26—Fe1—C24	68.22 (13)	C22—C23—Fe1	69.11 (17)
C22—Fe1—C24	67.79 (13)	C23—C24—C25	107.8 (3)
C25—Fe1—C24	40.45 (13)	C23—C24—Fe1	70.00 (17)
C29—Fe1—C24	126.53 (12)	C25—C24—Fe1	69.03 (17)
C30—Fe1—C24	163.12 (12)	C26—C25—C24	108.0 (3)
C27—Fe1—C24	121.13 (13)	C26—C25—Fe1	69.04 (18)
C28—Fe1—C24	108.80 (13)	C24—C25—Fe1	70.52 (18)
C23—Fe1—C24	40.03 (12)	C22—C26—C25	107.9 (3)
C31—Fe1—C24	154.88 (12)	C22—C26—Fe1	70.27 (18)
N4—B1—N6	106.7 (2)	C25—C26—Fe1	70.26 (19)
N4—B1—N2	107.9 (2)	C28—C27—C31	109.7 (3)
N6—B1—N2	108.2 (2)	C28—C27—Fe1	70.13 (17)
N4—B1—C31	114.4 (2)	C31—C27—Fe1	69.87 (15)
N6—B1—C31	113.4 (2)	C29—C28—C27	107.5 (3)
N2—B1—C31	106.0 (2)	C29—C28—Fe1	69.43 (17)
C1—N1—N2	107.1 (2)	C27—C28—Fe1	69.40 (16)
C1—N1—Co1	143.2 (2)	C30—C29—C28	108.6 (3)
N2—N1—Co1	109.67 (16)	C30—C29—Fe1	69.83 (16)
C3—N2—N1	109.3 (2)	C28—C29—Fe1	70.34 (17)
C3—N2—B1	127.3 (2)	C29—C30—C31	109.4 (3)
N1—N2—B1	123.3 (2)	C29—C30—Fe1	69.78 (16)
C8—N3—N4	106.9 (2)	C31—C30—Fe1	69.94 (15)
C8—N3—Co1	141.8 (2)	C30—C31—C27	104.8 (2)
N4—N3—Co1	111.09 (17)	C30—C31—B1	127.3 (2)
C10—N4—N3	108.3 (2)	C27—C31—B1	126.7 (2)
C10—N4—B1	130.2 (2)	C30—C31—Fe1	68.89 (15)
N3—N4—B1	121.3 (2)	C27—C31—Fe1	68.96 (15)
C15—N5—N6	106.9 (2)	B1—C31—Fe1	135.64 (19)
C15—N5—Co1	142.2 (2)

N3—Co1—N1—C1	131.2 (3)	C27—Fe1—C25—C26	175.4 (3)
N5—Co1—N1—C1	−132.6 (3)	C28—Fe1—C25—C26	−154.2 (2)
Cl1—Co1—N1—C1	−3.0 (4)	C23—Fe1—C25—C26	81.7 (2)
N3—Co1—N1—N2	−52.18 (18)	C31—Fe1—C25—C26	−42.3 (5)
N5—Co1—N1—N2	44.06 (18)	C24—Fe1—C25—C26	119.1 (3)
Cl1—Co1—N1—N2	173.57 (14)	C26—Fe1—C25—C24	−119.1 (3)
C1—N1—N2—C3	−0.1 (3)	C22—Fe1—C25—C24	−81.0 (2)
Co1—N1—N2—C3	−177.99 (18)	C29—Fe1—C25—C24	128.3 (2)
C1—N1—N2—B1	−176.6 (2)	C30—Fe1—C25—C24	168.18 (18)
Co1—N1—N2—B1	5.6 (3)	C27—Fe1—C25—C24	56.3 (4)
N4—B1—N2—C3	−121.6 (3)	C28—Fe1—C25—C24	86.7 (2)
N6—B1—N2—C3	123.4 (3)	C23—Fe1—C25—C24	−37.38 (19)
C31—B1—N2—C3	1.4 (4)	C31—Fe1—C25—C24	−161.4 (4)
N4—B1—N2—N1	54.2 (3)	C23—C22—C26—C25	0.3 (3)
N6—B1—N2—N1	−60.9 (3)	Fe1—C22—C26—C25	60.4 (2)
C31—B1—N2—N1	177.2 (2)	C23—C22—C26—Fe1	−60.1 (2)
N1—Co1—N3—C8	−136.0 (3)	C24—C25—C26—C22	−0.5 (3)
N5—Co1—N3—C8	127.3 (3)	Fe1—C25—C26—C22	−60.5 (2)
Cl1—Co1—N3—C8	−3.4 (4)	C24—C25—C26—Fe1	60.0 (2)
N1—Co1—N3—N4	50.75 (18)	C25—Fe1—C26—C22	118.4 (3)
N5—Co1—N3—N4	−45.94 (18)	C29—Fe1—C26—C22	−158.07 (18)
Cl1—Co1—N3—N4	−176.62 (13)	C30—Fe1—C26—C22	−115.99 (19)
C8—N3—N4—C10	−1.0 (3)	C27—Fe1—C26—C22	−53.1 (6)
Co1—N3—N4—C10	174.62 (18)	C28—Fe1—C26—C22	170.6 (2)
C8—N3—N4—B1	−177.5 (2)	C23—Fe1—C26—C22	37.53 (18)
Co1—N3—N4—B1	−1.8 (3)	C31—Fe1—C26—C22	−75.4 (2)
N6—B1—N4—C10	−115.4 (3)	C24—Fe1—C26—C22	80.8 (2)
N2—B1—N4—C10	128.5 (3)	C22—Fe1—C26—C25	−118.4 (3)
C31—B1—N4—C10	10.8 (4)	C29—Fe1—C26—C25	83.5 (2)
N6—B1—N4—N3	60.1 (3)	C30—Fe1—C26—C25	125.58 (19)
N2—B1—N4—N3	−56.0 (3)	C27—Fe1—C26—C25	−171.5 (5)
C31—B1—N4—N3	−173.6 (2)	C28—Fe1—C26—C25	52.2 (3)
N1—Co1—N5—C15	141.8 (3)	C23—Fe1—C26—C25	−80.9 (2)
N3—Co1—N5—C15	−124.3 (3)	C31—Fe1—C26—C25	166.20 (18)
Cl1—Co1—N5—C15	10.1 (3)	C24—Fe1—C26—C25	−37.61 (19)
N1—Co1—N5—N6	−49.78 (18)	C26—Fe1—C27—C28	−148.8 (5)
N3—Co1—N5—N6	44.14 (18)	C22—Fe1—C27—C28	168.53 (19)
Cl1—Co1—N5—N6	178.53 (14)	C25—Fe1—C27—C28	43.6 (4)
C15—N5—N6—C17	0.9 (3)	C29—Fe1—C27—C28	−37.64 (18)
Co1—N5—N6—C17	−171.65 (19)	C30—Fe1—C27—C28	−81.40 (19)
C15—N5—N6—B1	177.6 (2)	C23—Fe1—C27—C28	126.27 (19)
Co1—N5—N6—B1	5.0 (3)	C31—Fe1—C27—C28	−121.0 (2)
N4—B1—N6—C17	113.2 (3)	C24—Fe1—C27—C28	82.7 (2)
N2—B1—N6—C17	−131.0 (3)	C26—Fe1—C27—C31	−27.8 (6)
C31—B1—N6—C17	−13.7 (4)	C22—Fe1—C27—C31	−70.5 (2)
N4—B1—N6—N5	−62.7 (3)	C25—Fe1—C27—C31	164.5 (2)
N2—B1—N6—N5	53.2 (3)	C29—Fe1—C27—C31	83.34 (17)
C31—B1—N6—N5	170.4 (2)	C30—Fe1—C27—C31	39.58 (16)
N2—N1—C1—C2	0.2 (3)	C28—Fe1—C27—C31	121.0 (2)
Co1—N1—C1—C2	176.8 (3)	C23—Fe1—C27—C31	−112.75 (17)
N2—N1—C1—C4	178.3 (2)	C24—Fe1—C27—C31	−156.37 (16)
Co1—N1—C1—C4	−5.0 (5)	C31—C27—C28—C29	0.4 (3)
N1—C1—C2—C3	−0.1 (3)	Fe1—C27—C28—C29	59.2 (2)
C4—C1—C2—C3	−178.2 (3)	C31—C27—C28—Fe1	−58.78 (19)
N1—N2—C3—C2	0.0 (3)	C26—Fe1—C28—C29	46.0 (3)
B1—N2—C3—C2	176.3 (3)	C22—Fe1—C28—C29	−163.0 (5)
C1—C2—C3—N2	0.1 (3)	C25—Fe1—C28—C29	81.7 (2)
N1—C1—C4—C7	−172.3 (3)	C30—Fe1—C28—C29	−37.48 (17)
C2—C1—C4—C7	5.5 (4)	C27—Fe1—C28—C29	−118.9 (2)
N1—C1—C4—C5	67.2 (4)	C23—Fe1—C28—C29	164.72 (17)
C2—C1—C4—C5	−115.0 (3)	C31—Fe1—C28—C29	−81.81 (18)
N1—C1—C4—C6	−53.4 (4)	C24—Fe1—C28—C29	124.83 (18)
C2—C1—C4—C6	124.4 (3)	C26—Fe1—C28—C27	165.0 (2)
N4—N3—C8—C9	0.4 (3)	C22—Fe1—C28—C27	−44.1 (6)
Co1—N3—C8—C9	−173.0 (2)	C25—Fe1—C28—C27	−159.43 (18)
N4—N3—C8—C11	178.8 (3)	C29—Fe1—C28—C27	118.9 (2)
Co1—N3—C8—C11	5.4 (5)	C30—Fe1—C28—C27	81.43 (18)
N3—C8—C9—C10	0.3 (3)	C23—Fe1—C28—C27	−76.4 (2)
C11—C8—C9—C10	−178.0 (3)	C31—Fe1—C28—C27	37.10 (16)
N3—N4—C10—C9	1.3 (3)	C24—Fe1—C28—C27	−116.26 (18)
B1—N4—C10—C9	177.3 (3)	C27—C28—C29—C30	0.3 (3)
C8—C9—C10—N4	−1.0 (3)	Fe1—C28—C29—C30	59.5 (2)
N3—C8—C11—C13	174.8 (3)	C27—C28—C29—Fe1	−59.2 (2)
C9—C8—C11—C13	−7.1 (5)	C26—Fe1—C29—C30	83.6 (2)
N3—C8—C11—C12	−66.3 (4)	C22—Fe1—C29—C30	52.7 (3)
C9—C8—C11—C12	111.7 (4)	C25—Fe1—C29—C30	125.94 (19)
N3—C8—C11—C14	55.1 (4)	C27—Fe1—C29—C30	−81.65 (18)
C9—C8—C11—C14	−126.8 (3)	C28—Fe1—C29—C30	−119.5 (2)
N6—N5—C15—C16	−0.3 (3)	C23—Fe1—C29—C30	−171.6 (4)
Co1—N5—C15—C16	168.3 (2)	C31—Fe1—C29—C30	−37.26 (17)
N6—N5—C15—C18	178.4 (2)	C24—Fe1—C29—C30	165.25 (18)
Co1—N5—C15—C18	−13.0 (5)	C26—Fe1—C29—C28	−156.89 (18)
N5—C15—C16—C17	−0.5 (3)	C22—Fe1—C29—C28	172.2 (3)
C18—C15—C16—C17	−179.1 (3)	C25—Fe1—C29—C28	−114.54 (19)
N5—N6—C17—C16	−1.3 (3)	C30—Fe1—C29—C28	119.5 (2)
B1—N6—C17—C16	−177.6 (3)	C27—Fe1—C29—C28	37.86 (17)
C15—C16—C17—N6	1.1 (4)	C23—Fe1—C29—C28	−52.1 (5)
N5—C15—C18—C19	−58.3 (4)	C31—Fe1—C29—C28	82.25 (18)
C16—C15—C18—C19	120.2 (3)	C24—Fe1—C29—C28	−75.2 (2)
N5—C15—C18—C20	64.1 (4)	C28—C29—C30—C31	−1.0 (3)
C16—C15—C18—C20	−117.5 (3)	Fe1—C29—C30—C31	58.86 (19)
N5—C15—C18—C21	−177.6 (3)	C28—C29—C30—Fe1	−59.9 (2)
C16—C15—C18—C21	0.8 (4)	C26—Fe1—C30—C29	−112.4 (2)
C25—Fe1—C22—C26	−38.2 (2)	C22—Fe1—C30—C29	−154.47 (19)
C29—Fe1—C22—C26	44.8 (3)	C25—Fe1—C30—C29	−72.0 (2)
C30—Fe1—C22—C26	80.9 (2)	C27—Fe1—C30—C29	81.15 (19)
C27—Fe1—C22—C26	165.30 (19)	C28—Fe1—C30—C29	37.33 (18)
C28—Fe1—C22—C26	−158.7 (5)	C23—Fe1—C30—C29	175.0 (3)
C23—Fe1—C22—C26	−119.0 (3)	C31—Fe1—C30—C29	120.7 (2)
C31—Fe1—C22—C26	124.51 (19)	C24—Fe1—C30—C29	−44.8 (5)
C24—Fe1—C22—C26	−82.0 (2)	C26—Fe1—C30—C31	126.86 (18)
C26—Fe1—C22—C23	119.0 (3)	C22—Fe1—C30—C31	84.8 (2)
C25—Fe1—C22—C23	80.9 (2)	C25—Fe1—C30—C31	167.25 (18)
C29—Fe1—C22—C23	163.8 (2)	C29—Fe1—C30—C31	−120.7 (2)
C30—Fe1—C22—C23	−160.09 (18)	C27—Fe1—C30—C31	−39.58 (16)
C27—Fe1—C22—C23	−75.7 (2)	C28—Fe1—C30—C31	−83.40 (18)
C28—Fe1—C22—C23	−39.7 (7)	C23—Fe1—C30—C31	54.3 (3)
C31—Fe1—C22—C23	−116.45 (19)	C24—Fe1—C30—C31	−165.5 (4)
C24—Fe1—C22—C23	37.09 (19)	C29—C30—C31—C27	1.2 (3)
C26—C22—C23—C24	0.0 (3)	Fe1—C30—C31—C27	60.00 (18)
Fe1—C22—C23—C24	−59.2 (2)	C29—C30—C31—B1	169.2 (3)
C26—C22—C23—Fe1	59.1 (2)	Fe1—C30—C31—B1	−132.0 (3)
C26—Fe1—C23—C24	81.8 (2)	C29—C30—C31—Fe1	−58.8 (2)
C22—Fe1—C23—C24	119.8 (3)	C28—C27—C31—C30	−1.0 (3)
C25—Fe1—C23—C24	37.8 (2)	Fe1—C27—C31—C30	−59.95 (18)
C29—Fe1—C23—C24	−29.4 (6)	C28—C27—C31—B1	−169.1 (3)
C30—Fe1—C23—C24	163.2 (3)	Fe1—C27—C31—B1	132.0 (3)
C27—Fe1—C23—C24	−113.4 (2)	C28—C27—C31—Fe1	58.9 (2)
C28—Fe1—C23—C24	−70.7 (2)	N4—B1—C31—C30	34.9 (4)
C31—Fe1—C23—C24	−158.32 (18)	N6—B1—C31—C30	157.6 (3)
C26—Fe1—C23—C22	−37.9 (2)	N2—B1—C31—C30	−83.8 (3)
C25—Fe1—C23—C22	−82.0 (2)	N4—B1—C31—C27	−159.6 (2)
C29—Fe1—C23—C22	−149.2 (5)	N6—B1—C31—C27	−36.9 (4)
C30—Fe1—C23—C22	43.4 (4)	N2—B1—C31—C27	81.7 (3)
C27—Fe1—C23—C22	126.9 (2)	N4—B1—C31—Fe1	−62.6 (4)
C28—Fe1—C23—C22	169.5 (2)	N6—B1—C31—Fe1	60.0 (4)
C31—Fe1—C23—C22	81.9 (2)	N2—B1—C31—Fe1	178.6 (2)
C24—Fe1—C23—C22	−119.8 (3)	C26—Fe1—C31—C30	−71.9 (2)
C22—C23—C24—C25	−0.2 (3)	C22—Fe1—C31—C30	−113.48 (18)
Fe1—C23—C24—C25	−58.9 (2)	C25—Fe1—C31—C30	−39.0 (5)
C22—C23—C24—Fe1	58.7 (2)	C29—Fe1—C31—C30	36.58 (17)
C26—Fe1—C24—C23	−81.3 (2)	C27—Fe1—C31—C30	116.2 (2)
C22—Fe1—C24—C23	−37.3 (2)	C28—Fe1—C31—C30	79.73 (18)
C25—Fe1—C24—C23	−119.2 (3)	C23—Fe1—C31—C30	−155.82 (18)
C29—Fe1—C24—C23	170.93 (19)	C24—Fe1—C31—C30	170.1 (3)
C30—Fe1—C24—C23	−154.4 (4)	C26—Fe1—C31—C27	171.91 (18)
C27—Fe1—C24—C23	86.8 (2)	C22—Fe1—C31—C27	130.30 (18)
C28—Fe1—C24—C23	129.7 (2)	C25—Fe1—C31—C27	−155.3 (4)
C31—Fe1—C24—C23	48.4 (4)	C29—Fe1—C31—C27	−79.64 (18)
C26—Fe1—C24—C25	37.8 (2)	C30—Fe1—C31—C27	−116.2 (2)
C22—Fe1—C24—C25	81.9 (2)	C28—Fe1—C31—C27	−36.49 (17)
C29—Fe1—C24—C25	−69.9 (2)	C23—Fe1—C31—C27	88.0 (2)
C30—Fe1—C24—C25	−35.3 (5)	C24—Fe1—C31—C27	53.9 (3)
C27—Fe1—C24—C25	−154.0 (2)	C26—Fe1—C31—B1	50.5 (3)
C28—Fe1—C24—C25	−111.2 (2)	C22—Fe1—C31—B1	8.9 (3)
C23—Fe1—C24—C25	119.2 (3)	C25—Fe1—C31—B1	83.3 (5)
C31—Fe1—C24—C25	167.5 (3)	C29—Fe1—C31—B1	158.9 (3)
C23—C24—C25—C26	0.4 (3)	C30—Fe1—C31—B1	122.3 (3)
Fe1—C24—C25—C26	−59.1 (2)	C27—Fe1—C31—B1	−121.4 (3)
C23—C24—C25—Fe1	59.5 (2)	C28—Fe1—C31—B1	−157.9 (3)
C22—Fe1—C25—C26	38.15 (19)	C23—Fe1—C31—B1	−33.5 (3)
C29—Fe1—C25—C26	−112.6 (2)	C24—Fe1—C31—B1	−67.5 (4)
C30—Fe1—C25—C26	−72.7 (2)

(4) [Ferrocenyltris(3-tert-butylpyrazol-1-yl-κN²)borato]iodidocobalt(II) benzene disolvate top

Crystal data top

[CoFe(C₅H₅)(C₂₆H₃₇BN₆)I]·2C₆H₆	F(000) = 1860
M_r = 907.41	D_x = 1.416 Mg m⁻³
Monoclinic, P2₁/n	Mo Kα radiation, λ = 0.71073 Å
a = 10.015 (6) Å	Cell parameters from 54732 reflections
b = 27.481 (7) Å	θ = 2.0–27.6°
c = 15.483 Å	µ = 1.49 mm⁻¹
β = 92.66°	T = 200 K
V = 4257 (3) Å³	Plate, green
Z = 4	0.58 × 0.55 × 0.08 mm

Data collection top

Bruker APEXII diffractometer	8431 reflections with I > 2σ(I)
Detector resolution: 8.33 pixels mm^-1	R_int = 0.035
φ and ω scans	θ_max = 27.6°, θ_min = 2.0°
Absorption correction: multi-scan (APEX2; Bruker, 2006)	h = −13→13
T_min = 0.780, T_max = 1.000	k = −35→35
54758 measured reflections	l = −20→20
9772 independent reflections

Refinement top

Refinement on F²	96 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F² > 2σ(F²)] = 0.029	H-atom parameters constrained
wR(F²) = 0.071	w = 1/[σ²(F_o²) + (0.0302P)² + 2.8748P] where P = (F_o² + 2F_c²)/3
S = 1.03	(Δ/σ)_max = 0.002
9772 reflections	Δρ_max = 0.74 e Å⁻³
480 parameters	Δρ_min = −0.82 e Å⁻³

Special details top

Refinement. Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement.

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
Co1	0.49548 (3)	0.23151 (2)	0.78793 (2)	0.02023 (6)
I1	0.67117 (2)	0.16804 (2)	0.84231 (2)	0.03834 (5)
Fe1	0.11371 (3)	0.40778 (2)	0.66904 (2)	0.02536 (7)
N1	0.38271 (16)	0.29449 (6)	0.65821 (10)	0.0208 (3)
N2	0.48201 (16)	0.25987 (6)	0.66551 (10)	0.0212 (3)
N3	0.22520 (15)	0.25420 (5)	0.76038 (10)	0.0197 (3)
N4	0.29904 (16)	0.21377 (6)	0.78486 (10)	0.0205 (3)
N5	0.37687 (16)	0.32459 (6)	0.80973 (10)	0.0201 (3)
N6	0.48249 (15)	0.29843 (6)	0.84620 (10)	0.0200 (3)
C1	0.3894 (2)	0.31704 (7)	0.58151 (13)	0.0263 (4)
H1A	0.3331	0.3428	0.5612	0.032*
C2	0.4912 (2)	0.29663 (8)	0.53725 (13)	0.0292 (4)
H2A	0.5177	0.3051	0.4811	0.035*
C3	0.54781 (19)	0.26096 (7)	0.59161 (12)	0.0226 (4)
C4	0.6634 (2)	0.22743 (8)	0.57484 (13)	0.0278 (4)
C5	0.7075 (3)	0.23452 (11)	0.48270 (16)	0.0466 (6)
H5A	0.7381	0.2681	0.4754	0.070*
H5B	0.6321	0.2280	0.4418	0.070*
H5C	0.7807	0.2120	0.4717	0.070*
C6	0.7817 (2)	0.23955 (9)	0.63796 (16)	0.0380 (5)
H6A	0.8091	0.2734	0.6296	0.057*
H6B	0.8567	0.2179	0.6271	0.057*
H6C	0.7548	0.2351	0.6975	0.057*
C7	0.6208 (2)	0.17433 (8)	0.58542 (16)	0.0369 (5)
H7A	0.5452	0.1672	0.5450	0.055*
H7B	0.5942	0.1690	0.6448	0.055*
H7C	0.6958	0.1529	0.5733	0.055*
C8	0.0950 (2)	0.24273 (7)	0.75861 (13)	0.0260 (4)
H8A	0.0235	0.2643	0.7438	0.031*
C9	0.0815 (2)	0.19499 (7)	0.78144 (14)	0.0283 (4)
H9A	0.0005	0.1774	0.7858	0.034*
C10	0.2103 (2)	0.17752 (7)	0.79685 (12)	0.0237 (4)
C11	0.2512 (2)	0.12592 (7)	0.82110 (14)	0.0296 (5)
C12	0.1262 (3)	0.09412 (9)	0.82413 (19)	0.0467 (6)
H12A	0.0691	0.1062	0.8691	0.070*
H12B	0.1525	0.0605	0.8372	0.070*
H12C	0.0769	0.0953	0.7680	0.070*
C13	0.3227 (3)	0.12528 (9)	0.91101 (15)	0.0391 (5)
H13A	0.2628	0.1382	0.9537	0.059*
H13B	0.4034	0.1454	0.9103	0.059*
H13C	0.3475	0.0918	0.9264	0.059*
C14	0.3421 (3)	0.10555 (8)	0.75249 (16)	0.0391 (5)
H14A	0.3686	0.0722	0.7680	0.059*
H14B	0.2937	0.1055	0.6960	0.059*
H14C	0.4220	0.1260	0.7497	0.059*
C15	0.3775 (2)	0.36949 (7)	0.84340 (13)	0.0259 (4)
H15A	0.3156	0.3946	0.8282	0.031*
C16	0.4821 (2)	0.37323 (7)	0.90335 (13)	0.0287 (4)
H16A	0.5055	0.4008	0.9378	0.034*
C17	0.54670 (19)	0.32858 (7)	0.90351 (12)	0.0225 (4)
C18	0.6701 (2)	0.31417 (8)	0.95768 (13)	0.0293 (4)
C19	0.7127 (3)	0.35700 (11)	1.01626 (19)	0.0546 (8)
H19A	0.6396	0.3654	1.0534	0.082*
H19B	0.7340	0.3851	0.9805	0.082*
H19C	0.7918	0.3478	1.0523	0.082*
C20	0.6385 (2)	0.27106 (9)	1.01520 (15)	0.0389 (5)
H20A	0.6082	0.2436	0.9791	0.058*
H20B	0.5679	0.2802	1.0539	0.058*
H20C	0.7190	0.2617	1.0496	0.058*
C21	0.7841 (2)	0.30210 (9)	0.89865 (16)	0.0390 (5)
H21A	0.7566	0.2755	0.8596	0.059*
H21B	0.8632	0.2922	0.9339	0.059*
H21C	0.8056	0.3309	0.8647	0.059*
C22	0.2156 (5)	0.44351 (11)	0.5788 (3)	0.0786 (12)
H22A	0.2554	0.4285	0.5270	0.094*
C23	0.2797 (3)	0.44973 (10)	0.6592 (3)	0.0633 (9)
H23A	0.3735	0.4398	0.6757	0.076*
C24	0.1909 (3)	0.47209 (9)	0.7132 (2)	0.0510 (7)
H24A	0.2098	0.4810	0.7752	0.061*
C25	0.0700 (3)	0.47992 (8)	0.6655 (2)	0.0519 (7)
H25A	−0.0120	0.4955	0.6875	0.062*
C26	0.0847 (4)	0.46236 (10)	0.5822 (2)	0.0705 (11)
H26A	0.0156	0.4633	0.5335	0.085*
C27	0.0803 (2)	0.36167 (7)	0.76915 (13)	0.0256 (4)
H27A	0.1069	0.3679	0.8312	0.031*
C28	−0.0427 (2)	0.37620 (8)	0.72732 (15)	0.0315 (5)
H28A	−0.1173	0.3937	0.7548	0.038*
C29	−0.0406 (2)	0.36164 (8)	0.63998 (15)	0.0327 (5)
H29A	−0.1136	0.3669	0.5947	0.039*
C30	0.0827 (2)	0.33816 (7)	0.62794 (14)	0.0274 (4)
H30A	0.1118	0.3246	0.5719	0.033*
C31	0.16181 (19)	0.33792 (6)	0.70816 (12)	0.0210 (4)
C32	0.1269 (3)	0.08401 (12)	0.1917 (2)	0.0575 (8)
H32A	0.1089	0.1158	0.2123	0.069*
C33	0.1516 (3)	0.04690 (13)	0.2491 (2)	0.0610 (8)
H33A	0.1502	0.0529	0.3095	0.073*
C34	0.1784 (3)	0.00130 (13)	0.2195 (2)	0.0682 (9)
H34A	0.1966	−0.0243	0.2596	0.082*
C35	0.1793 (4)	−0.00784 (13)	0.1322 (2)	0.0755 (10)
H35A	0.1968	−0.0397	0.1118	0.091*
C36	0.1547 (4)	0.02942 (14)	0.0750 (2)	0.0724 (10)
H36A	0.1562	0.0234	0.0146	0.087*
C37	0.1279 (3)	0.07545 (13)	0.1044 (2)	0.0601 (8)
H37A	0.1103	0.1012	0.0645	0.072*
C38	0.5029 (4)	0.95119 (10)	0.5171 (3)	0.0858 (11)
H38	0.5058	0.9174	0.5302	0.103*
C39	0.5208 (3)	0.98529 (14)	0.58292 (16)	0.0861 (11)
H39	0.5358	0.9748	0.6410	0.103*
C40	0.5166 (4)	1.03469 (12)	0.5637 (3)	0.0876 (12)
H40	0.5288	1.0580	0.6087	0.105*
C41	0.4946 (11)	1.05000 (14)	0.4787 (4)	0.0858 (11)	0
H41	0.4917	1.0838	0.4656	0.103*	0
C42	0.4767 (15)	1.0159 (2)	0.4128 (2)	0.0861 (11)	0
H42	0.4617	1.0264	0.3547	0.103*	0
C43	0.4809 (11)	0.9665 (2)	0.4320 (2)	0.0876 (12)	0
H43	0.4687	0.9432	0.3870	0.105*	0
C44	0.8687 (3)	1.00011 (14)	0.4708 (3)	0.0831 (12)
H44	0.7783	0.9998	0.4491	0.100*
C45	0.9676 (4)	0.97901 (12)	0.42302 (17)	0.0870 (12)
H45	0.9449	0.9643	0.3688	0.104*
C46	1.0998 (3)	0.97944 (15)	0.4546 (3)	0.0876 (11)
H46	1.1674	0.9650	0.4220	0.105*
C47	1.1330 (4)	1.0010 (4)	0.5340 (4)	0.0831 (12)	0
H47	1.2234	1.0013	0.5556	0.100*	0
C48	1.0341 (7)	1.0221 (5)	0.5817 (5)	0.0870 (12)	0
H48	1.0568	1.0368	0.6359	0.104*	0
C49	0.9019 (5)	1.0216 (4)	0.5501 (4)	0.0876 (11)	0
H49	0.8343	1.0361	0.5827	0.105*	0
B1	0.2870 (2)	0.30408 (7)	0.73303 (13)	0.0190 (4)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Co1	0.02047 (13)	0.01987 (13)	0.02028 (13)	0.00243 (10)	0.00036 (10)	0.00247 (10)
I1	0.03401 (9)	0.03690 (9)	0.04368 (10)	0.01114 (6)	−0.00274 (6)	0.00763 (6)
Fe1	0.02905 (16)	0.01782 (14)	0.02883 (16)	0.00389 (11)	−0.00295 (12)	0.00292 (11)
N1	0.0240 (8)	0.0195 (8)	0.0188 (8)	0.0020 (6)	0.0006 (6)	0.0009 (6)
N2	0.0216 (8)	0.0226 (8)	0.0194 (8)	0.0023 (6)	0.0015 (6)	0.0007 (6)
N3	0.0207 (8)	0.0167 (7)	0.0214 (8)	0.0022 (6)	−0.0006 (6)	0.0022 (6)
N4	0.0241 (8)	0.0164 (7)	0.0210 (8)	0.0023 (6)	0.0001 (6)	0.0024 (6)
N5	0.0214 (8)	0.0193 (8)	0.0194 (8)	0.0018 (6)	−0.0010 (6)	0.0006 (6)
N6	0.0196 (8)	0.0215 (8)	0.0186 (8)	0.0019 (6)	−0.0013 (6)	0.0026 (6)
C1	0.0335 (11)	0.0240 (10)	0.0214 (10)	0.0015 (8)	0.0009 (8)	0.0059 (8)
C2	0.0346 (11)	0.0313 (11)	0.0220 (10)	−0.0003 (9)	0.0056 (8)	0.0048 (8)
C3	0.0225 (9)	0.0260 (10)	0.0196 (9)	−0.0030 (8)	0.0029 (7)	−0.0022 (7)
C4	0.0249 (10)	0.0341 (11)	0.0246 (10)	0.0033 (8)	0.0047 (8)	−0.0016 (8)
C5	0.0450 (14)	0.0646 (17)	0.0316 (13)	0.0178 (13)	0.0172 (11)	0.0025 (12)
C6	0.0252 (11)	0.0477 (14)	0.0410 (13)	−0.0023 (10)	0.0016 (9)	0.0000 (11)
C7	0.0361 (12)	0.0324 (12)	0.0423 (13)	0.0055 (9)	0.0013 (10)	−0.0099 (10)
C8	0.0223 (10)	0.0256 (10)	0.0299 (11)	−0.0012 (8)	−0.0018 (8)	0.0022 (8)
C9	0.0240 (10)	0.0271 (10)	0.0333 (11)	−0.0062 (8)	−0.0017 (8)	0.0035 (9)
C10	0.0303 (10)	0.0199 (9)	0.0207 (9)	−0.0036 (8)	0.0007 (8)	0.0011 (7)
C11	0.0368 (12)	0.0187 (10)	0.0331 (11)	−0.0016 (8)	0.0008 (9)	0.0070 (8)
C12	0.0496 (15)	0.0257 (12)	0.0646 (18)	−0.0091 (11)	0.0016 (13)	0.0110 (11)
C13	0.0476 (14)	0.0379 (13)	0.0316 (12)	0.0034 (11)	0.0005 (10)	0.0147 (10)
C14	0.0533 (15)	0.0220 (11)	0.0420 (13)	0.0048 (10)	0.0038 (11)	0.0009 (9)
C15	0.0313 (11)	0.0198 (9)	0.0262 (10)	0.0019 (8)	−0.0033 (8)	−0.0022 (8)
C16	0.0343 (11)	0.0235 (10)	0.0275 (10)	−0.0013 (8)	−0.0056 (9)	−0.0034 (8)
C17	0.0230 (10)	0.0245 (10)	0.0199 (9)	−0.0034 (7)	−0.0009 (7)	0.0022 (7)
C18	0.0254 (10)	0.0346 (11)	0.0272 (10)	−0.0002 (9)	−0.0065 (8)	−0.0004 (9)
C19	0.0454 (15)	0.0566 (17)	0.0590 (17)	0.0035 (13)	−0.0273 (13)	−0.0205 (14)
C20	0.0385 (13)	0.0516 (15)	0.0264 (11)	0.0106 (11)	−0.0002 (9)	0.0129 (10)
C21	0.0245 (11)	0.0491 (14)	0.0435 (14)	−0.0031 (10)	0.0018 (10)	0.0062 (11)
C22	0.133 (4)	0.0332 (15)	0.074 (2)	0.0054 (19)	0.051 (2)	0.0241 (15)
C23	0.0387 (15)	0.0342 (14)	0.118 (3)	0.0005 (12)	0.0139 (17)	0.0322 (17)
C24	0.0560 (17)	0.0256 (12)	0.0697 (19)	−0.0099 (11)	−0.0143 (14)	0.0015 (12)
C25	0.0442 (15)	0.0175 (11)	0.093 (2)	0.0052 (10)	−0.0033 (14)	0.0052 (12)
C26	0.112 (3)	0.0315 (14)	0.065 (2)	−0.0103 (16)	−0.035 (2)	0.0278 (14)
C27	0.0261 (10)	0.0241 (10)	0.0265 (10)	0.0030 (8)	0.0021 (8)	0.0019 (8)
C28	0.0253 (10)	0.0285 (11)	0.0406 (12)	0.0048 (8)	0.0018 (9)	0.0026 (9)
C29	0.0299 (11)	0.0259 (11)	0.0409 (12)	0.0030 (9)	−0.0120 (9)	0.0003 (9)
C30	0.0332 (11)	0.0203 (10)	0.0278 (10)	0.0026 (8)	−0.0076 (9)	−0.0016 (8)
C31	0.0242 (10)	0.0163 (9)	0.0225 (9)	−0.0003 (7)	−0.0010 (7)	0.0007 (7)
C32	0.0348 (14)	0.0610 (19)	0.078 (2)	−0.0122 (13)	0.0151 (14)	−0.0125 (16)
C33	0.0473 (17)	0.083 (2)	0.0528 (18)	−0.0112 (16)	0.0078 (14)	−0.0125 (17)
C34	0.071 (2)	0.072 (2)	0.064 (2)	−0.0026 (17)	0.0166 (17)	0.0124 (17)
C35	0.103 (3)	0.059 (2)	0.067 (2)	−0.0021 (19)	0.030 (2)	−0.0077 (17)
C36	0.085 (3)	0.086 (3)	0.0482 (18)	0.002 (2)	0.0242 (17)	−0.0044 (17)
C37	0.0431 (16)	0.072 (2)	0.067 (2)	−0.0017 (14)	0.0194 (14)	0.0129 (16)
C38	0.072 (2)	0.0508 (19)	0.136 (3)	0.0069 (17)	0.027 (3)	0.012 (2)
C39	0.058 (2)	0.131 (3)	0.070 (2)	0.003 (2)	0.0104 (18)	0.026 (2)
C40	0.071 (2)	0.095 (3)	0.100 (3)	−0.012 (2)	0.025 (2)	−0.041 (2)
C41	0.072 (2)	0.0508 (19)	0.136 (3)	0.0069 (17)	0.027 (3)	0.012 (2)
C42	0.058 (2)	0.131 (3)	0.070 (2)	0.003 (2)	0.0104 (18)	0.026 (2)
C43	0.071 (2)	0.095 (3)	0.100 (3)	−0.012 (2)	0.025 (2)	−0.041 (2)
C44	0.059 (2)	0.105 (3)	0.085 (2)	−0.0284 (19)	−0.0098 (17)	0.047 (2)
C45	0.132 (3)	0.074 (2)	0.054 (2)	−0.032 (2)	−0.009 (2)	0.0090 (17)
C46	0.093 (3)	0.092 (3)	0.080 (2)	0.010 (2)	0.030 (2)	0.028 (2)
C47	0.059 (2)	0.105 (3)	0.085 (2)	−0.0284 (19)	−0.0098 (17)	0.047 (2)
C48	0.132 (3)	0.074 (2)	0.054 (2)	−0.032 (2)	−0.009 (2)	0.0090 (17)
C49	0.093 (3)	0.092 (3)	0.080 (2)	0.010 (2)	0.030 (2)	0.028 (2)
B1	0.0209 (10)	0.0175 (10)	0.0186 (10)	0.0000 (8)	−0.0006 (8)	0.0014 (8)

Geometric parameters (Å, º) top

Co1—N2	2.0480 (17)	C11—C14	1.536 (3)
Co1—N4	2.025 (2)	C15—C16	1.371 (3)
Co1—N6	2.0553 (17)	C16—C17	1.387 (3)
Co1—I1	2.5905 (8)	C17—C18	1.514 (3)
Fe1—C22	2.022 (3)	C18—C20	1.524 (3)
Fe1—C26	2.026 (3)	C18—C21	1.532 (3)
Fe1—C25	2.031 (2)	C18—C19	1.534 (3)
Fe1—C23	2.035 (3)	C22—C23	1.385 (5)
Fe1—C29	2.033 (2)	C22—C26	1.413 (5)
Fe1—C24	2.034 (3)	C23—C24	1.391 (4)
Fe1—C30	2.035 (2)	C24—C25	1.405 (4)
Fe1—C28	2.037 (2)	C25—C26	1.391 (5)
Fe1—C27	2.042 (2)	C27—C28	1.422 (3)
Fe1—C31	2.0633 (19)	C27—C31	1.434 (3)
N1—C1	1.344 (2)	C28—C29	1.411 (3)
N1—N2	1.377 (2)	C29—C30	1.413 (3)
N1—B1	1.560 (3)	C30—C31	1.442 (3)
N2—C3	1.347 (2)	C31—B1	1.594 (3)
N3—C8	1.341 (3)	C32—C33	1.368 (5)
N3—N4	1.378 (2)	C32—C37	1.372 (4)
N3—B1	1.570 (3)	C33—C34	1.365 (5)
N4—C10	1.353 (2)	C34—C35	1.375 (5)
N5—C15	1.339 (2)	C35—C36	1.369 (5)
N5—N6	1.378 (2)	C36—C37	1.375 (5)
N5—B1	1.561 (3)	C38—C39	1.3900
N6—C17	1.354 (2)	C38—C43	1.3900
C1—C2	1.374 (3)	C39—C40	1.3900
C2—C3	1.395 (3)	C40—C41	1.3900
C3—C4	1.512 (3)	C41—C42	1.3900
C4—C5	1.525 (3)	C42—C43	1.3900
C4—C7	1.531 (3)	C44—C45	1.3900
C4—C6	1.537 (3)	C44—C49	1.3900
C8—C9	1.367 (3)	C45—C46	1.3900
C9—C10	1.387 (3)	C46—C47	1.3900
C10—C11	1.518 (3)	C47—C48	1.3900
C11—C12	1.529 (3)	C48—C49	1.3900
C11—C13	1.536 (3)

N4—Co1—N2	92.73 (6)	N3—C8—C9	109.15 (18)
N4—Co1—N6	98.30 (6)	C8—C9—C10	105.93 (18)
N2—Co1—N6	93.61 (7)	N4—C10—C9	109.45 (17)
N4—Co1—I1	119.34 (5)	N4—C10—C11	123.40 (18)
N2—Co1—I1	124.87 (5)	C9—C10—C11	127.13 (18)
N6—Co1—I1	121.05 (5)	C10—C11—C12	109.27 (19)
C22—Fe1—C26	40.86 (15)	C10—C11—C13	110.11 (18)
C22—Fe1—C25	67.81 (13)	C12—C11—C13	108.28 (19)
C26—Fe1—C25	40.11 (13)	C10—C11—C14	109.32 (17)
C22—Fe1—C23	39.92 (15)	C12—C11—C14	109.0 (2)
C26—Fe1—C23	67.89 (14)	C13—C11—C14	110.85 (19)
C25—Fe1—C23	67.70 (11)	N5—C15—C16	108.80 (18)
C22—Fe1—C29	123.55 (15)	C15—C16—C17	106.06 (18)
C26—Fe1—C29	103.33 (12)	N6—C17—C16	109.43 (17)
C25—Fe1—C29	116.26 (10)	N6—C17—C18	123.62 (17)
C23—Fe1—C29	162.21 (14)	C16—C17—C18	126.96 (18)
C22—Fe1—C24	67.30 (14)	C17—C18—C20	109.92 (18)
C26—Fe1—C24	67.69 (12)	C17—C18—C21	109.77 (18)
C25—Fe1—C24	40.44 (11)	C20—C18—C21	111.18 (19)
C23—Fe1—C24	39.98 (13)	C17—C18—C19	108.93 (18)
C29—Fe1—C24	152.77 (11)	C20—C18—C19	108.1 (2)
C22—Fe1—C30	108.35 (12)	C21—C18—C19	108.9 (2)
C26—Fe1—C30	118.24 (12)	C23—C22—C26	108.3 (3)
C25—Fe1—C30	151.62 (10)	C23—C22—Fe1	70.52 (17)
C23—Fe1—C30	128.50 (12)	C26—C22—Fe1	69.72 (18)
C29—Fe1—C30	40.66 (9)	C22—C23—C24	108.1 (3)
C24—Fe1—C30	166.30 (10)	C22—C23—Fe1	69.56 (19)
C22—Fe1—C28	159.33 (15)	C24—C23—Fe1	69.99 (16)
C26—Fe1—C28	121.30 (14)	C23—C24—C25	108.2 (3)
C25—Fe1—C28	104.99 (11)	C23—C24—Fe1	70.03 (17)
C23—Fe1—C28	157.21 (14)	C25—C24—Fe1	69.64 (14)
C29—Fe1—C28	40.57 (9)	C26—C25—C24	108.0 (3)
C24—Fe1—C28	120.61 (11)	C26—C25—Fe1	69.78 (15)
C30—Fe1—C28	68.23 (9)	C24—C25—Fe1	69.93 (14)
C22—Fe1—C27	158.69 (14)	C25—C26—C22	107.4 (3)
C26—Fe1—C27	159.98 (14)	C25—C26—Fe1	70.11 (15)
C25—Fe1—C27	125.72 (11)	C22—C26—Fe1	69.42 (16)
C23—Fe1—C27	124.87 (12)	C28—C27—C31	109.60 (18)
C29—Fe1—C27	68.35 (9)	C28—C27—Fe1	69.44 (12)
C24—Fe1—C27	110.94 (11)	C31—C27—Fe1	70.36 (11)
C30—Fe1—C27	68.04 (9)	C29—C28—C27	107.81 (19)
C28—Fe1—C27	40.79 (8)	C29—C28—Fe1	69.55 (13)
C22—Fe1—C31	122.42 (12)	C27—C28—Fe1	69.77 (13)
C26—Fe1—C31	155.21 (12)	C28—C29—C30	107.92 (18)
C25—Fe1—C31	164.47 (11)	C28—C29—Fe1	69.88 (13)
C23—Fe1—C31	111.63 (10)	C30—C29—Fe1	69.76 (13)
C29—Fe1—C31	69.48 (8)	C29—C30—C31	109.69 (19)
C24—Fe1—C31	129.04 (10)	C29—C30—Fe1	69.59 (12)
C30—Fe1—C31	41.18 (8)	C31—C30—Fe1	70.45 (11)
C28—Fe1—C31	69.36 (8)	C27—C31—C30	104.97 (17)
C27—Fe1—C31	40.89 (8)	C27—C31—B1	124.90 (17)
C1—N1—N2	108.99 (16)	C30—C31—B1	127.26 (17)
C1—N1—B1	129.50 (16)	C27—C31—Fe1	68.75 (11)
N2—N1—B1	121.46 (15)	C30—C31—Fe1	68.37 (11)
C3—N2—N1	107.15 (15)	B1—C31—Fe1	141.63 (14)
C3—N2—Co1	141.33 (14)	C33—C32—C37	120.2 (3)
N1—N2—Co1	110.81 (11)	C34—C33—C32	119.9 (3)
C8—N3—N4	108.97 (15)	C33—C34—C35	120.5 (3)
C8—N3—B1	126.53 (16)	C36—C35—C34	119.4 (3)
N4—N3—B1	124.37 (15)	C35—C36—C37	120.4 (3)
C10—N4—N3	106.49 (16)	C32—C37—C36	119.6 (3)
C10—N4—Co1	144.80 (13)	C39—C38—C43	120.0
N3—N4—Co1	108.71 (11)	C38—C39—C40	120.0
C15—N5—N6	109.36 (15)	C41—C40—C39	120.0
C15—N5—B1	128.36 (16)	C40—C41—C42	120.0
N6—N5—B1	121.84 (15)	C43—C42—C41	120.0
C17—N6—N5	106.35 (15)	C42—C43—C38	120.0
C17—N6—Co1	142.86 (13)	C45—C44—C49	120.0
N5—N6—Co1	110.48 (11)	C44—C45—C46	120.0
N1—C1—C2	108.74 (18)	C47—C46—C45	120.0
C1—C2—C3	106.01 (18)	C48—C47—C46	120.0
N2—C3—C2	109.08 (17)	C47—C48—C49	120.0
N2—C3—C4	122.77 (17)	C48—C49—C44	120.0
C2—C3—C4	128.15 (18)	N1—B1—N5	105.89 (15)
C3—C4—C5	109.88 (18)	N1—B1—N3	108.44 (15)
C3—C4—C7	110.07 (17)	N5—B1—N3	109.31 (15)
C5—C4—C7	108.42 (19)	N1—B1—C31	115.00 (16)
C3—C4—C6	109.43 (18)	N5—B1—C31	113.09 (15)
C5—C4—C6	108.59 (19)	N3—B1—C31	104.98 (15)
C7—C4—C6	110.42 (19)

C1—N1—N2—C3	−1.1 (2)	C24—C25—C26—Fe1	59.74 (18)
B1—N1—N2—C3	−179.01 (16)	C23—C22—C26—C25	−0.2 (3)
C1—N1—N2—Co1	171.32 (13)	Fe1—C22—C26—C25	60.1 (2)
B1—N1—N2—Co1	−6.6 (2)	C23—C22—C26—Fe1	−60.2 (2)
C8—N3—N4—C10	0.7 (2)	C31—C27—C28—C29	0.3 (2)
B1—N3—N4—C10	−175.40 (16)	Fe1—C27—C28—C29	59.36 (16)
C8—N3—N4—Co1	−179.72 (12)	C31—C27—C28—Fe1	−59.03 (14)
B1—N3—N4—Co1	4.2 (2)	C27—C28—C29—C30	0.1 (2)
C15—N5—N6—C17	0.5 (2)	Fe1—C28—C29—C30	59.62 (16)
B1—N5—N6—C17	173.47 (16)	C27—C28—C29—Fe1	−59.51 (15)
C15—N5—N6—Co1	−174.65 (13)	C28—C29—C30—C31	−0.5 (2)
B1—N5—N6—Co1	−1.7 (2)	Fe1—C29—C30—C31	59.18 (14)
N2—N1—C1—C2	1.3 (2)	C28—C29—C30—Fe1	−59.70 (15)
B1—N1—C1—C2	178.98 (18)	C28—C27—C31—C30	−0.6 (2)
N1—C1—C2—C3	−1.0 (2)	Fe1—C27—C31—C30	−59.11 (13)
N1—N2—C3—C2	0.5 (2)	C28—C27—C31—B1	−162.55 (18)
Co1—N2—C3—C2	−168.16 (17)	Fe1—C27—C31—B1	138.97 (18)
N1—N2—C3—C4	−179.21 (17)	C28—C27—C31—Fe1	58.47 (15)
Co1—N2—C3—C4	12.1 (3)	C29—C30—C31—C27	0.7 (2)
C1—C2—C3—N2	0.3 (2)	Fe1—C30—C31—C27	59.36 (13)
C1—C2—C3—C4	179.97 (19)	C29—C30—C31—B1	162.05 (19)
N2—C3—C4—C5	174.8 (2)	Fe1—C30—C31—B1	−139.29 (19)
C2—C3—C4—C5	−4.8 (3)	C29—C30—C31—Fe1	−58.66 (15)
N2—C3—C4—C7	55.5 (3)	C37—C32—C33—C34	0.5 (5)
C2—C3—C4—C7	−124.2 (2)	C32—C33—C34—C35	−0.7 (5)
N2—C3—C4—C6	−66.0 (2)	C33—C34—C35—C36	0.9 (6)
C2—C3—C4—C6	114.3 (2)	C34—C35—C36—C37	−0.7 (6)
N4—N3—C8—C9	−0.2 (2)	C33—C32—C37—C36	−0.3 (5)
B1—N3—C8—C9	175.79 (17)	C35—C36—C37—C32	0.5 (5)
N3—C8—C9—C10	−0.4 (2)	C43—C38—C39—C40	0.0
N3—N4—C10—C9	−0.9 (2)	C38—C39—C40—C41	0.0
Co1—N4—C10—C9	179.75 (17)	C39—C40—C41—C42	0.0
N3—N4—C10—C11	177.60 (17)	C40—C41—C42—C43	0.0
Co1—N4—C10—C11	−1.7 (3)	C41—C42—C43—C38	0.0
C8—C9—C10—N4	0.8 (2)	C39—C38—C43—C42	0.0
C8—C9—C10—C11	−177.64 (19)	C49—C44—C45—C46	0.0
N4—C10—C11—C12	−176.7 (2)	C44—C45—C46—C47	0.0
C9—C10—C11—C12	1.5 (3)	C45—C46—C47—C48	0.0
N4—C10—C11—C13	64.5 (3)	C46—C47—C48—C49	0.0
C9—C10—C11—C13	−117.3 (2)	C47—C48—C49—C44	0.0
N4—C10—C11—C14	−57.6 (3)	C45—C44—C49—C48	0.0
C9—C10—C11—C14	120.7 (2)	C1—N1—B1—N5	−112.2 (2)
N6—N5—C15—C16	−0.9 (2)	N2—N1—B1—N5	65.2 (2)
B1—N5—C15—C16	−173.33 (18)	C1—N1—B1—N3	130.6 (2)
N5—C15—C16—C17	1.0 (2)	N2—N1—B1—N3	−52.0 (2)
N5—N6—C17—C16	0.2 (2)	C1—N1—B1—C31	13.4 (3)
Co1—N6—C17—C16	172.57 (17)	N2—N1—B1—C31	−169.18 (15)
N5—N6—C17—C18	−179.60 (17)	C15—N5—B1—N1	112.0 (2)
Co1—N6—C17—C18	−7.2 (3)	N6—N5—B1—N1	−59.5 (2)
C15—C16—C17—N6	−0.7 (2)	C15—N5—B1—N3	−131.32 (19)
C15—C16—C17—C18	179.04 (19)	N6—N5—B1—N3	57.1 (2)
N6—C17—C18—C20	−60.4 (3)	C15—N5—B1—C31	−14.8 (3)
C16—C17—C18—C20	119.9 (2)	N6—N5—B1—C31	173.68 (15)
N6—C17—C18—C21	62.2 (3)	C8—N3—B1—N1	−120.53 (19)
C16—C17—C18—C21	−117.5 (2)	N4—N3—B1—N1	54.8 (2)
N6—C17—C18—C19	−178.7 (2)	C8—N3—B1—N5	124.47 (19)
C16—C17—C18—C19	1.6 (3)	N4—N3—B1—N5	−60.2 (2)
C26—C22—C23—C24	0.2 (3)	C8—N3—B1—C31	2.9 (2)
Fe1—C22—C23—C24	−59.57 (19)	N4—N3—B1—C31	178.24 (15)
C26—C22—C23—Fe1	59.7 (2)	C27—C31—B1—N1	−163.46 (17)
C22—C23—C24—C25	−0.1 (3)	C30—C31—B1—N1	38.7 (3)
Fe1—C23—C24—C25	−59.41 (18)	Fe1—C31—B1—N1	−63.7 (3)
C22—C23—C24—Fe1	59.3 (2)	C27—C31—B1—N5	−41.6 (3)
C23—C24—C25—C26	0.0 (3)	C30—C31—B1—N5	160.49 (18)
Fe1—C24—C25—C26	−59.65 (19)	Fe1—C31—B1—N5	58.1 (3)
C23—C24—C25—Fe1	59.65 (18)	C27—C31—B1—N3	77.5 (2)
C24—C25—C26—C22	0.1 (3)	C30—C31—B1—N3	−80.4 (2)
Fe1—C25—C26—C22	−59.64 (19)	Fe1—C31—B1—N3	177.19 (16)

(5) [Ferrocenyltris(3-isopropylpyrazol-1-yl-κN²)borato]iodidocobalt(II) top

Crystal data top

[CoFe(C₅H₅)(C₂₃H₃₁BN₆)I]	F(000) = 1428
M_r = 709.12	D_x = 1.577 Mg m⁻³
Monoclinic, P2₁/n	Mo Kα radiation, λ = 0.71073 Å
a = 12.7937 (8) Å	Cell parameters from 8355 reflections
b = 16.0612 (10) Å	θ = 2.3–22.7°
c = 14.7531 (9) Å	µ = 2.10 mm⁻¹
β = 99.794 (1)°	T = 200 K
V = 2987.3 (3) Å³	Block, green
Z = 4	0.35 × 0.29 × 0.11 mm

Data collection top

Bruker APEX-II CCD diffractometer	5452 reflections with I > 2σ(I)
Detector resolution: 8.33 pixels mm^-1	R_int = 0.060
φ and ω scans	θ_max = 27.5°, θ_min = 1.9°
Absorption correction: multi-scan (APEX2; Bruker, 2006)	h = −16→16
T_min = 0.617, T_max = 0.746	k = −20→20
56247 measured reflections	l = −19→19
6875 independent reflections

Refinement top

Refinement on F²	0 restraints
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F² > 2σ(F²)] = 0.032	H-atom parameters constrained
wR(F²) = 0.093	w = 1/[σ²(F_o²) + (0.050P)²] where P = (F_o² + 2F_c²)/3
S = 1.09	(Δ/σ)_max = 0.001
6875 reflections	Δρ_max = 0.66 e Å⁻³
349 parameters	Δρ_min = −1.32 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
Co1	0.81448 (3)	0.89081 (2)	0.73131 (3)	0.02153 (10)
I1	1.01128 (2)	0.86024 (2)	0.76819 (2)	0.04107 (9)
Fe1	0.34078 (3)	1.01705 (2)	0.69716 (3)	0.02238 (10)
B1	0.5809 (2)	0.93189 (19)	0.6868 (2)	0.0208 (6)
N1	0.71493 (17)	0.82665 (14)	0.63763 (15)	0.0238 (5)
N2	0.61504 (17)	0.86058 (13)	0.62436 (15)	0.0213 (5)
N3	0.71710 (17)	0.88329 (14)	0.82450 (15)	0.0222 (5)
N4	0.61392 (17)	0.90423 (13)	0.78988 (15)	0.0218 (5)
N5	0.75934 (16)	1.00383 (13)	0.68634 (15)	0.0210 (5)
N6	0.64970 (16)	1.01050 (13)	0.67568 (15)	0.0214 (5)
C1	0.8723 (4)	0.7437 (3)	0.5025 (3)	0.0914 (18)
H1A	0.8900	0.8026	0.5137	0.137*
H1D	0.8285	0.7375	0.4416	0.137*
H1B	0.9377	0.7114	0.5050	0.137*
C2	0.7819 (3)	0.6205 (2)	0.5615 (3)	0.0632 (12)
H2A	0.7548	0.6000	0.6156	0.095*
H2B	0.8447	0.5883	0.5533	0.095*
H2D	0.7271	0.6144	0.5068	0.095*
C3	0.8119 (3)	0.71240 (19)	0.5750 (2)	0.0371 (7)
H3A	0.8591	0.7181	0.6361	0.045*
C4	0.7146 (2)	0.76389 (17)	0.57735 (19)	0.0268 (6)
C5	0.6139 (2)	0.75808 (18)	0.5241 (2)	0.0323 (7)
H5A	0.5911	0.7197	0.4758	0.039*
C6	0.5544 (2)	0.81918 (17)	0.55572 (19)	0.0273 (6)
H6A	0.4819	0.8304	0.5327	0.033*
C7	0.8085 (2)	0.79112 (19)	1.0535 (2)	0.0353 (7)
H7A	0.7730	0.7398	1.0291	0.053*
H7B	0.7639	0.8205	1.0909	0.053*
H7C	0.8768	0.7773	1.0916	0.053*
C8	0.8901 (3)	0.9243 (2)	1.0084 (2)	0.0394 (8)
H8A	0.9024	0.9579	0.9558	0.059*
H8B	0.9583	0.9079	1.0448	0.059*
H8C	0.8499	0.9571	1.0468	0.059*
C9	0.8272 (2)	0.84674 (18)	0.9740 (2)	0.0277 (6)
H9A	0.8699	0.8144	0.9354	0.033*
C10	0.7237 (2)	0.86927 (16)	0.91468 (18)	0.0226 (6)
C11	0.6234 (2)	0.88090 (18)	0.93821 (19)	0.0272 (6)
H11A	0.6048	0.8746	0.9975	0.033*
C12	0.5576 (2)	0.90316 (17)	0.85902 (19)	0.0261 (6)
H12A	0.4843	0.9158	0.8537	0.031*
C13	0.9522 (3)	1.0741 (3)	0.6001 (2)	0.0571 (11)
H13D	0.9303	1.0173	0.5816	0.086*
H13A	1.0296	1.0783	0.6081	0.086*
H13B	0.9202	1.1133	0.5523	0.086*
C14	0.9465 (3)	1.1830 (2)	0.7213 (3)	0.0502 (10)
H14A	0.9259	1.1931	0.7814	0.075*
H14B	0.9102	1.2228	0.6764	0.075*
H14C	1.0234	1.1899	0.7265	0.075*
C15	0.9158 (2)	1.09508 (17)	0.6901 (2)	0.0264 (6)
H15A	0.9526	1.0561	0.7380	0.032*
C16	0.7980 (2)	1.08080 (17)	0.68257 (18)	0.0230 (6)
C17	0.7155 (2)	1.13780 (17)	0.6709 (2)	0.0294 (6)
H17A	0.7208	1.1966	0.6662	0.035*
C18	0.6242 (2)	1.09169 (17)	0.66745 (19)	0.0254 (6)
H18A	0.5544	1.1137	0.6604	0.031*
C19	0.4575 (2)	0.94546 (16)	0.65524 (18)	0.0221 (6)
C20	0.4068 (2)	0.99755 (18)	0.58160 (18)	0.0275 (6)
H20A	0.4433	1.0410	0.5498	0.033*
C21	0.2969 (2)	0.9808 (2)	0.5636 (2)	0.0325 (7)
H21A	0.2434	1.0092	0.5163	0.039*
C22	0.2759 (2)	0.91700 (19)	0.6228 (2)	0.0325 (7)
H22A	0.2049	0.8920	0.6251	0.039*
C23	0.3729 (2)	0.89431 (17)	0.6791 (2)	0.0262 (6)
H23A	0.3813	0.8508	0.7283	0.031*
C24	0.4034 (2)	1.0862 (2)	0.8091 (2)	0.0387 (8)
H24A	0.4793	1.0862	0.8399	0.046*
C25	0.3585 (3)	1.13888 (19)	0.7371 (3)	0.0393 (8)
H25A	0.3970	1.1826	0.7075	0.047*
C26	0.2496 (2)	1.11883 (19)	0.7126 (2)	0.0371 (7)
H26A	0.1976	1.1461	0.6632	0.045*
C27	0.2276 (2)	1.0536 (2)	0.7706 (2)	0.0345 (7)
H27A	0.1571	1.0265	0.7693	0.041*
C28	0.3225 (2)	1.0333 (2)	0.8311 (2)	0.0357 (7)
H28A	0.3310	0.9896	0.8800	0.043*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Co1	0.01928 (18)	0.02067 (19)	0.0252 (2)	0.00151 (14)	0.00538 (14)	0.00102 (15)
I1	0.02319 (11)	0.03791 (13)	0.06212 (17)	0.00718 (8)	0.00726 (10)	0.01130 (10)
Fe1	0.01782 (19)	0.0258 (2)	0.0239 (2)	−0.00050 (15)	0.00475 (15)	−0.00378 (16)
B1	0.0227 (15)	0.0226 (15)	0.0184 (15)	−0.0009 (12)	0.0073 (12)	−0.0006 (12)
N1	0.0230 (11)	0.0220 (11)	0.0275 (13)	0.0027 (9)	0.0071 (9)	−0.0002 (10)
N2	0.0197 (11)	0.0221 (11)	0.0229 (12)	−0.0005 (9)	0.0060 (9)	−0.0026 (9)
N3	0.0188 (11)	0.0230 (11)	0.0247 (12)	−0.0007 (9)	0.0036 (9)	0.0010 (9)
N4	0.0174 (10)	0.0241 (12)	0.0237 (12)	−0.0001 (9)	0.0033 (9)	0.0010 (9)
N5	0.0169 (10)	0.0233 (11)	0.0232 (12)	0.0006 (9)	0.0042 (9)	0.0009 (9)
N6	0.0165 (10)	0.0222 (11)	0.0255 (12)	0.0015 (9)	0.0036 (9)	0.0024 (9)
C1	0.087 (3)	0.099 (4)	0.107 (4)	0.051 (3)	0.071 (3)	0.040 (3)
C2	0.068 (3)	0.036 (2)	0.078 (3)	0.0209 (19)	−0.007 (2)	−0.020 (2)
C3	0.0395 (18)	0.0345 (17)	0.0386 (18)	0.0113 (14)	0.0099 (14)	−0.0056 (14)
C4	0.0317 (15)	0.0241 (14)	0.0262 (15)	−0.0002 (12)	0.0094 (12)	−0.0022 (11)
C5	0.0356 (16)	0.0289 (15)	0.0324 (16)	−0.0011 (13)	0.0060 (13)	−0.0097 (13)
C6	0.0261 (14)	0.0284 (15)	0.0281 (15)	−0.0037 (12)	0.0070 (12)	−0.0018 (12)
C7	0.0425 (18)	0.0315 (16)	0.0307 (17)	0.0075 (14)	0.0026 (14)	0.0062 (13)
C8	0.0347 (17)	0.0389 (18)	0.0412 (19)	−0.0069 (14)	−0.0031 (14)	−0.0007 (15)
C9	0.0271 (14)	0.0300 (15)	0.0252 (15)	0.0029 (12)	0.0027 (12)	0.0015 (12)
C10	0.0258 (14)	0.0183 (13)	0.0236 (14)	−0.0008 (10)	0.0044 (11)	0.0006 (10)
C11	0.0288 (15)	0.0342 (16)	0.0196 (14)	−0.0006 (12)	0.0071 (11)	0.0015 (12)
C12	0.0250 (14)	0.0294 (15)	0.0253 (15)	0.0003 (12)	0.0085 (11)	0.0016 (12)
C13	0.0330 (18)	0.092 (3)	0.048 (2)	−0.024 (2)	0.0129 (16)	−0.017 (2)
C14	0.0323 (17)	0.0342 (19)	0.081 (3)	−0.0092 (15)	0.0004 (17)	−0.0149 (18)
C15	0.0234 (14)	0.0237 (14)	0.0313 (16)	−0.0019 (11)	0.0022 (12)	0.0017 (12)
C16	0.0242 (14)	0.0230 (13)	0.0216 (14)	−0.0026 (11)	0.0031 (11)	−0.0007 (11)
C17	0.0299 (15)	0.0200 (14)	0.0383 (17)	0.0006 (11)	0.0058 (13)	0.0038 (12)
C18	0.0234 (14)	0.0234 (14)	0.0304 (15)	0.0044 (11)	0.0072 (11)	0.0027 (11)
C19	0.0208 (13)	0.0249 (14)	0.0222 (14)	−0.0013 (11)	0.0080 (11)	−0.0045 (11)
C20	0.0240 (14)	0.0376 (16)	0.0209 (14)	0.0035 (12)	0.0039 (11)	−0.0018 (12)
C21	0.0251 (14)	0.0462 (18)	0.0244 (15)	0.0045 (13)	−0.0008 (12)	−0.0053 (13)
C22	0.0237 (14)	0.0379 (17)	0.0348 (17)	−0.0047 (13)	0.0023 (12)	−0.0144 (14)
C23	0.0257 (14)	0.0225 (14)	0.0313 (16)	−0.0040 (11)	0.0075 (12)	−0.0062 (12)
C24	0.0266 (15)	0.0463 (19)	0.0420 (19)	0.0016 (14)	0.0026 (13)	−0.0228 (16)
C25	0.0384 (18)	0.0262 (16)	0.057 (2)	−0.0043 (14)	0.0185 (16)	−0.0090 (15)
C26	0.0338 (17)	0.0336 (17)	0.0444 (19)	0.0106 (13)	0.0081 (14)	−0.0044 (14)
C27	0.0288 (15)	0.0381 (17)	0.0399 (18)	0.0013 (13)	0.0152 (13)	−0.0111 (14)
C28	0.0408 (18)	0.0428 (18)	0.0256 (16)	0.0076 (15)	0.0113 (13)	−0.0087 (13)

Geometric parameters (Å, º) top

Co1—N1	1.999 (2)	C7—H7C	0.9800
Co1—N3	2.010 (2)	C8—C9	1.523 (4)
Co1—N5	2.018 (2)	C8—H8A	0.9800
Co1—I1	2.5319 (4)	C8—H8B	0.9800
Fe1—C27	2.036 (3)	C8—H8C	0.9800
Fe1—C24	2.038 (3)	C9—C10	1.501 (4)
Fe1—C21	2.040 (3)	C9—H9A	1.0000
Fe1—C23	2.040 (3)	C10—C11	1.397 (4)
Fe1—C22	2.041 (3)	C11—C12	1.366 (4)
Fe1—C26	2.044 (3)	C11—H11A	0.9500
Fe1—C28	2.045 (3)	C12—H12A	0.9500
Fe1—C25	2.045 (3)	C13—C15	1.518 (4)
Fe1—C20	2.051 (3)	C13—H13D	0.9800
Fe1—C19	2.061 (3)	C13—H13A	0.9800
B1—N6	1.564 (4)	C13—H13B	0.9800
B1—N4	1.572 (4)	C14—C15	1.517 (4)
B1—N2	1.577 (4)	C14—H14A	0.9800
B1—C19	1.584 (4)	C14—H14B	0.9800
N1—C4	1.344 (3)	C14—H14C	0.9800
N1—N2	1.372 (3)	C15—C16	1.510 (4)
N2—C6	1.342 (3)	C15—H15A	1.0000
N3—C10	1.338 (3)	C16—C17	1.385 (4)
N3—N4	1.374 (3)	C17—C18	1.377 (4)
N4—C12	1.345 (3)	C17—H17A	0.9500
N5—C16	1.336 (3)	C18—H18A	0.9500
N5—N6	1.389 (3)	C19—C20	1.436 (4)
N6—C18	1.345 (3)	C19—C23	1.449 (4)
C1—C3	1.509 (5)	C20—C21	1.411 (4)
C1—H1A	0.9800	C20—H20A	1.0000
C1—H1D	0.9800	C21—C22	1.402 (4)
C1—H1B	0.9800	C21—H21A	1.0000
C2—C3	1.529 (5)	C22—C23	1.418 (4)
C2—H2A	0.9800	C22—H22A	1.0000
C2—H2B	0.9800	C23—H23A	1.0000
C2—H2D	0.9800	C24—C25	1.402 (5)
C3—C4	1.499 (4)	C24—C28	1.418 (5)
C3—H3A	1.0000	C24—H24A	1.0000
C4—C5	1.394 (4)	C25—C26	1.416 (4)
C5—C6	1.371 (4)	C25—H25A	1.0000
C5—H5A	0.9500	C26—C27	1.410 (5)
C6—H6A	0.9500	C26—H26A	1.0000
C7—C9	1.525 (4)	C27—C28	1.417 (4)
C7—H7A	0.9800	C27—H27A	1.0000
C7—H7B	0.9800	C28—H28A	1.0000

N1—Co1—N3	92.63 (9)	C9—C8—H8A	109.5
N1—Co1—N5	95.18 (9)	C9—C8—H8B	109.5
N3—Co1—N5	93.22 (9)	H8A—C8—H8B	109.5
N1—Co1—I1	122.82 (6)	C9—C8—H8C	109.5
N3—Co1—I1	123.43 (6)	H8A—C8—H8C	109.5
N5—Co1—I1	121.61 (6)	H8B—C8—H8C	109.5
C27—Fe1—C24	68.20 (12)	C10—C9—C8	111.1 (2)
C27—Fe1—C21	119.50 (12)	C10—C9—C7	110.6 (2)
C24—Fe1—C21	160.71 (14)	C8—C9—C7	111.4 (3)
C27—Fe1—C23	121.69 (12)	C10—C9—H9A	107.8
C24—Fe1—C23	124.93 (13)	C8—C9—H9A	107.8
C21—Fe1—C23	68.10 (12)	C7—C9—H9A	107.8
C27—Fe1—C22	104.63 (13)	N3—C10—C11	108.6 (2)
C24—Fe1—C22	158.88 (14)	N3—C10—C9	121.4 (2)
C21—Fe1—C22	40.20 (12)	C11—C10—C9	130.0 (3)
C23—Fe1—C22	40.67 (11)	C12—C11—C10	106.3 (2)
C27—Fe1—C26	40.43 (13)	C12—C11—H11A	126.8
C24—Fe1—C26	68.07 (13)	C10—C11—H11A	126.8
C21—Fe1—C26	105.51 (13)	N4—C12—C11	108.7 (2)
C23—Fe1—C26	156.76 (12)	N4—C12—H12A	125.7
C22—Fe1—C26	120.16 (13)	C11—C12—H12A	125.7
C27—Fe1—C28	40.64 (12)	C15—C13—H13D	109.5
C24—Fe1—C28	40.65 (13)	C15—C13—H13A	109.5
C21—Fe1—C28	155.77 (13)	H13D—C13—H13A	109.5
C23—Fe1—C28	107.95 (13)	C15—C13—H13B	109.5
C22—Fe1—C28	121.16 (13)	H13D—C13—H13B	109.5
C26—Fe1—C28	68.21 (13)	H13A—C13—H13B	109.5
C27—Fe1—C25	67.95 (13)	C15—C14—H14A	109.5
C24—Fe1—C25	40.16 (14)	C15—C14—H14B	109.5
C21—Fe1—C25	123.36 (14)	H14A—C14—H14B	109.5
C23—Fe1—C25	161.29 (13)	C15—C14—H14C	109.5
C22—Fe1—C25	157.42 (14)	H14A—C14—H14C	109.5
C26—Fe1—C25	40.52 (13)	H14B—C14—H14C	109.5
C28—Fe1—C25	67.95 (14)	C16—C15—C14	111.6 (2)
C27—Fe1—C20	156.40 (12)	C16—C15—C13	110.7 (2)
C24—Fe1—C20	126.59 (13)	C14—C15—C13	111.7 (3)
C21—Fe1—C20	40.35 (11)	C16—C15—H15A	107.5
C23—Fe1—C20	67.89 (12)	C14—C15—H15A	107.5
C22—Fe1—C20	67.66 (12)	C13—C15—H15A	107.5
C26—Fe1—C20	122.58 (13)	N5—C16—C17	109.7 (2)
C28—Fe1—C20	162.40 (12)	N5—C16—C15	120.6 (2)
C25—Fe1—C20	110.15 (13)	C17—C16—C15	129.7 (2)
C27—Fe1—C19	159.62 (12)	C18—C17—C16	105.8 (2)
C24—Fe1—C19	110.03 (12)	C18—C17—H17A	127.1
C21—Fe1—C19	69.23 (11)	C16—C17—H17A	127.1
C23—Fe1—C19	41.39 (10)	N6—C18—C17	109.1 (2)
C22—Fe1—C19	69.41 (11)	N6—C18—H18A	125.5
C26—Fe1—C19	159.43 (12)	C17—C18—H18A	125.5
C28—Fe1—C19	124.67 (12)	C20—C19—C23	104.7 (2)
C25—Fe1—C19	124.73 (12)	C20—C19—B1	127.0 (2)
C20—Fe1—C19	40.87 (10)	C23—C19—B1	126.8 (2)
N6—B1—N4	105.4 (2)	C20—C19—Fe1	69.20 (15)
N6—B1—N2	108.0 (2)	C23—C19—Fe1	68.54 (15)
N4—B1—N2	107.7 (2)	B1—C19—Fe1	136.52 (19)
N6—B1—C19	114.1 (2)	C21—C20—C19	109.8 (3)
N4—B1—C19	114.4 (2)	C21—C20—Fe1	69.39 (16)
N2—B1—C19	106.8 (2)	C19—C20—Fe1	69.93 (15)
C4—N1—N2	107.8 (2)	C21—C20—H20A	125.1
C4—N1—Co1	140.72 (19)	C19—C20—H20A	125.1
N2—N1—Co1	111.25 (16)	Fe1—C20—H20A	125.1
C6—N2—N1	108.4 (2)	C22—C21—C20	108.1 (3)
C6—N2—B1	128.2 (2)	C22—C21—Fe1	69.93 (16)
N1—N2—B1	123.3 (2)	C20—C21—Fe1	70.26 (16)
C10—N3—N4	107.8 (2)	C22—C21—H21A	125.9
C10—N3—Co1	138.47 (18)	C20—C21—H21A	125.9
N4—N3—Co1	113.53 (16)	Fe1—C21—H21A	125.9
C12—N4—N3	108.6 (2)	C21—C22—C23	108.2 (3)
C12—N4—B1	130.3 (2)	C21—C22—Fe1	69.87 (17)
N3—N4—B1	120.8 (2)	C23—C22—Fe1	69.65 (16)
C16—N5—N6	107.3 (2)	C21—C22—H22A	125.9
C16—N5—Co1	137.29 (18)	C23—C22—H22A	125.9
N6—N5—Co1	113.35 (16)	Fe1—C22—H22A	125.9
C18—N6—N5	108.1 (2)	C22—C23—C19	109.1 (3)
C18—N6—B1	131.3 (2)	C22—C23—Fe1	69.68 (16)
N5—N6—B1	120.1 (2)	C19—C23—Fe1	70.07 (15)
C3—C1—H1A	109.5	C22—C23—H23A	125.5
C3—C1—H1D	109.5	C19—C23—H23A	125.5
H1A—C1—H1D	109.5	Fe1—C23—H23A	125.5
C3—C1—H1B	109.5	C25—C24—C28	108.3 (3)
H1A—C1—H1B	109.5	C25—C24—Fe1	70.19 (18)
H1D—C1—H1B	109.5	C28—C24—Fe1	69.93 (17)
C3—C2—H2A	109.5	C25—C24—H24A	125.9
C3—C2—H2B	109.5	C28—C24—H24A	125.9
H2A—C2—H2B	109.5	Fe1—C24—H24A	125.9
C3—C2—H2D	109.5	C24—C25—C26	108.3 (3)
H2A—C2—H2D	109.5	C24—C25—Fe1	69.65 (17)
H2B—C2—H2D	109.5	C26—C25—Fe1	69.69 (17)
C4—C3—C1	111.1 (3)	C24—C25—H25A	125.8
C4—C3—C2	110.2 (3)	C26—C25—H25A	125.8
C1—C3—C2	112.1 (3)	Fe1—C25—H25A	125.8
C4—C3—H3A	107.8	C27—C26—C25	107.6 (3)
C1—C3—H3A	107.8	C27—C26—Fe1	69.50 (17)
C2—C3—H3A	107.8	C25—C26—Fe1	69.79 (17)
N1—C4—C5	108.7 (2)	C27—C26—H26A	126.2
N1—C4—C3	121.3 (3)	C25—C26—H26A	126.2
C5—C4—C3	129.9 (3)	Fe1—C26—H26A	126.2
C6—C5—C4	105.9 (3)	C26—C27—C28	108.4 (3)
C6—C5—H5A	127.1	C26—C27—Fe1	70.07 (17)
C4—C5—H5A	127.1	C28—C27—Fe1	70.01 (17)
N2—C6—C5	109.2 (2)	C26—C27—H27A	125.8
N2—C6—H6A	125.4	C28—C27—H27A	125.8
C5—C6—H6A	125.4	Fe1—C27—H27A	125.8
C9—C7—H7A	109.5	C24—C28—C27	107.3 (3)
C9—C7—H7B	109.5	C24—C28—Fe1	69.42 (17)
H7A—C7—H7B	109.5	C27—C28—Fe1	69.35 (17)
C9—C7—H7C	109.5	C24—C28—H28A	126.3
H7A—C7—H7C	109.5	C27—C28—H28A	126.3
H7B—C7—H7C	109.5	Fe1—C28—H28A	126.3

C4—N1—N2—C6	−0.6 (3)	N6—N5—C16—C17	0.8 (3)
Co1—N1—N2—C6	175.01 (18)	Co1—N5—C16—C17	−160.9 (2)
C4—N1—N2—B1	175.5 (2)	N6—N5—C16—C15	−178.8 (2)
Co1—N1—N2—B1	−8.9 (3)	Co1—N5—C16—C15	19.5 (4)
N6—B1—N2—C6	−121.8 (3)	C14—C15—C16—N5	−157.7 (3)
N4—B1—N2—C6	124.8 (3)	C13—C15—C16—N5	77.3 (3)
C19—B1—N2—C6	1.4 (4)	C14—C15—C16—C17	22.8 (4)
N6—B1—N2—N1	63.0 (3)	C13—C15—C16—C17	−102.2 (4)
N4—B1—N2—N1	−50.4 (3)	N5—C16—C17—C18	−0.2 (3)
C19—B1—N2—N1	−173.8 (2)	C15—C16—C17—C18	179.4 (3)
C10—N3—N4—C12	0.1 (3)	N5—N6—C18—C17	1.1 (3)
Co1—N3—N4—C12	−175.46 (17)	B1—N6—C18—C17	172.6 (3)
C10—N3—N4—B1	174.9 (2)	C16—C17—C18—N6	−0.6 (3)
Co1—N3—N4—B1	−0.7 (3)	N6—B1—C19—C20	33.7 (4)
N6—B1—N4—C12	114.2 (3)	N4—B1—C19—C20	155.3 (3)
N2—B1—N4—C12	−130.7 (3)	N2—B1—C19—C20	−85.6 (3)
C19—B1—N4—C12	−12.1 (4)	N6—B1—C19—C23	−162.1 (2)
N6—B1—N4—N3	−59.3 (3)	N4—B1—C19—C23	−40.5 (4)
N2—B1—N4—N3	55.8 (3)	N2—B1—C19—C23	78.7 (3)
C19—B1—N4—N3	174.4 (2)	N6—B1—C19—Fe1	−64.9 (3)
C16—N5—N6—C18	−1.2 (3)	N4—B1—C19—Fe1	56.7 (4)
Co1—N5—N6—C18	165.45 (17)	N2—B1—C19—Fe1	175.8 (2)
C16—N5—N6—B1	−173.8 (2)	C23—C19—C20—C21	1.7 (3)
Co1—N5—N6—B1	−7.2 (3)	B1—C19—C20—C21	168.7 (3)
N4—B1—N6—C18	−106.6 (3)	Fe1—C19—C20—C21	−58.0 (2)
N2—B1—N6—C18	138.5 (3)	C23—C19—C20—Fe1	59.70 (17)
C19—B1—N6—C18	19.9 (4)	B1—C19—C20—Fe1	−133.3 (3)
N4—B1—N6—N5	64.0 (3)	C19—C20—C21—C22	−1.6 (3)
N2—B1—N6—N5	−50.9 (3)	Fe1—C20—C21—C22	−59.9 (2)
C19—B1—N6—N5	−169.5 (2)	C19—C20—C21—Fe1	58.3 (2)
N2—N1—C4—C5	0.7 (3)	C20—C21—C22—C23	0.8 (3)
Co1—N1—C4—C5	−172.8 (2)	Fe1—C21—C22—C23	−59.3 (2)
N2—N1—C4—C3	−178.8 (2)	C20—C21—C22—Fe1	60.1 (2)
Co1—N1—C4—C3	7.7 (5)	C21—C22—C23—C19	0.3 (3)
C1—C3—C4—N1	−96.4 (4)	Fe1—C22—C23—C19	−59.17 (19)
C2—C3—C4—N1	138.8 (3)	C21—C22—C23—Fe1	59.5 (2)
C1—C3—C4—C5	84.2 (5)	C20—C19—C23—C22	−1.2 (3)
C2—C3—C4—C5	−40.6 (5)	B1—C19—C23—C22	−168.2 (2)
N1—C4—C5—C6	−0.6 (3)	Fe1—C19—C23—C22	58.9 (2)
C3—C4—C5—C6	178.9 (3)	C20—C19—C23—Fe1	−60.14 (18)
N1—N2—C6—C5	0.2 (3)	B1—C19—C23—Fe1	132.8 (3)
B1—N2—C6—C5	−175.6 (2)	C28—C24—C25—C26	−0.7 (3)
C4—C5—C6—N2	0.2 (3)	Fe1—C24—C25—C26	59.1 (2)
N4—N3—C10—C11	0.3 (3)	C28—C24—C25—Fe1	−59.8 (2)
Co1—N3—C10—C11	174.2 (2)	C24—C25—C26—C27	0.3 (3)
N4—N3—C10—C9	−178.6 (2)	Fe1—C25—C26—C27	59.4 (2)
Co1—N3—C10—C9	−4.7 (4)	C24—C25—C26—Fe1	−59.1 (2)
C8—C9—C10—N3	86.1 (3)	C25—C26—C27—C28	0.2 (3)
C7—C9—C10—N3	−149.5 (3)	Fe1—C26—C27—C28	59.8 (2)
C8—C9—C10—C11	−92.5 (4)	C25—C26—C27—Fe1	−59.6 (2)
C7—C9—C10—C11	31.8 (4)	C25—C24—C28—C27	0.7 (3)
N3—C10—C11—C12	−0.6 (3)	Fe1—C24—C28—C27	−59.2 (2)
C9—C10—C11—C12	178.2 (3)	C25—C24—C28—Fe1	60.0 (2)
N3—N4—C12—C11	−0.6 (3)	C26—C27—C28—C24	−0.6 (3)
B1—N4—C12—C11	−174.7 (3)	Fe1—C27—C28—C24	59.2 (2)
C10—C11—C12—N4	0.7 (3)	C26—C27—C28—Fe1	−59.8 (2)

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