Crystal structures and spectroscopic characterization of MBr₂(CNX­yl)_n (M = Fe and Co, n = 4; M = Ni, n = 2; Xyl = 2,6-di­methyl­phen­yl), and of formally zero-valent iron as a cocrystal of Fe(CNX­yl)₅ and Fe₂(CNX­yl)₉

Structures and spectroscopic characterization of the divalent complexes cis-di­bromido­tetra­kis­(2,6-di­methyl­phenyl isocyanide)iron(II) di­chloro­methane 0.771-solvate, [FeBr₂(C₉H₉N)₄]·0.771CH₂Cl₂ or cis-FeBr₂(CNX­yl)₄·0.771CH₂Cl₂ (Xyl = 2,6-di­methyl­phen­yl), trans-di­bromido­tetra­kis­(2,6-di­methyl­phenyl isocyanide)iron(II), [FeBr₂(C₉H₉N)₄] or trans-FeBr₂(CNX­yl)₄, trans-di­bromido­tetra­kis­(2,6-di­methyl­phenyl isocyanide)cobalt(II), [CoBr₂(C₉H₉N)₄] or trans-CoBr₂(CNX­yl)₄, and trans-di­bromido­bis­(2,6-di­methyl­phenyl isocyanide)nickel(II), [NiBr₂(C₉H₉N)₂] or trans-NiBr₂(CNX­yl)₂, are presented. Additionally, crystals grown from a cold diethyl ether solution of zero-valent Fe(CNX­yl)₅ produced a structure con­taining a cocrystallization of mononuclear Fe(CNX­yl)₅ and the previously unknown dinuclear [Fe(CNX­yl)₃]₂(μ₂-CNX­yl)₃, namely penta­kis­(2,6-di­methyl­phenyl isocyanide)iron(0) tris­(μ₂-2,6-di­methyl­phenyl isocyanide)bis[tris­(2,6-di­methyl­phenyl isocyanide)iron(0)], [Fe(C₉H₉N)₅][Fe₂(C₉H₉N)₉]. The (M)C—N—C(X­yl) angles of the isocyanide ligand are nearly linear for the metals in the +2 oxidation state, for which the ligands function essentially as pure donors. The νCN stretching frequencies for these divalent metal isocyanides are at or above that of the free ligand. Relative to Fe^II, in the structure containing iron in the formally zero-valent oxidation state, the Fe—C bond lengths have shortened, the C[triple bond]N bond lengths have elongated, the (M)C—N—C(X­yl) angles of the terminal CNXyl ligands are more bent, and the νCN stretching frequencies have shifted to lower energies, all indicative of substantial M(dπ)→π* backbonding.

Computing details

Data collection: CrysAlis PRO (Rigaku OD, 2018) for (1); SMART (Bruker, 2003) for (2a), (2b), (3), (4), (5). Cell refinement: CrysAlis PRO (Rigaku OD, 2018) for (1); SAINT (Bruker, 2003) for (2a), (2b), (3), (4), (5). Data reduction: CrysAlis PRO (Rigaku OD, 2018) for (1); SAINT (Bruker, 2003) for (2a), (2b), (3), (4), (5). Program(s) used to solve structure: SHELXT (Sheldrick, 2015a) for (1); SHELXS97 (Sheldrick, 2008) for (2a), (2b), (3), (4), (5). For all structures, program(s) used to refine structure: SHELXL2018 (Sheldrick, 2015b). Molecular graphics: OLEX2 (Dolomanov et al., 2009) for (1); SHELXTL (Sheldrick, 2008) for (2a), (2b), (3), (4), (5). Software used to prepare material for publication: OLEX2 (Dolomanov et al., 2009) for (1); SHELXTL (Sheldrick, 2008) for (2a), (2b), (3), (4), (5).

2,6-Dimethylphenyl isocyanide (1)

Crystal data

C9H9N	F(000) = 560
Mr = 131.17	Dx = 1.187 Mg m^−3
Monoclinic, I2/a	Cu Kα radiation, λ = 1.54184 Å
a = 14.5535 (6) Å	Cell parameters from 3228 reflections
b = 7.5199 (2) Å	θ = 6.6–77.2°
c = 14.6333 (7) Å	µ = 0.54 mm^−1
β = 113.548 (5)°	T = 100 K
V = 1468.12 (11) Å^3	Plate, colourless
Z = 8	0.15 × 0.12 × 0.06 mm

Data collection

XtaLAB Synergy, Dualflex, HyPix diffractometer	1521 independent reflections
Radiation source: micro-focus sealed X-ray tube, PhotonJet (Cu) X-ray Source	1375 reflections with I > 2σ(I)
Mirror monochromator	Rint = 0.032
ω scans	θmax = 77.7°, θmin = 6.6°
Absorption correction: multi-scan (CrysAlis PRO; Rigaku OD, 2018)	h = −17→18
Tmin = 0.927, Tmax = 0.968	k = −7→9
6065 measured reflections	l = −18→17

Refinement

Refinement on F^2	Primary atom site location: dual
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.040	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.117	H-atom parameters constrained
S = 1.11	w = 1/[σ^2(Fo^2) + (0.0648P)^2 + 0.6454P] where P = (Fo^2 + 2Fc^2)/3
1521 reflections	(Δ/σ)max < 0.001
93 parameters	Δρmax = 0.20 e Å^−3
0 restraints	Δρmin = −0.21 e Å^−3

Special details

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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
N1	0.19375 (7)	0.52937 (12)	0.37062 (7)	0.0216 (3)
C1	0.14211 (9)	0.40998 (16)	0.36776 (9)	0.0287 (3)
C2	0.25634 (8)	0.67397 (14)	0.37500 (7)	0.0194 (3)
C3	0.21774 (8)	0.84592 (15)	0.37156 (8)	0.0206 (3)
C4	0.28185 (8)	0.98676 (14)	0.37771 (8)	0.0218 (3)
H4	0.259422	1.102821	0.376752	0.026*
C5	0.37863 (8)	0.95713 (14)	0.38524 (8)	0.0226 (3)
H5	0.420152	1.053264	0.388885	0.027*
C6	0.41410 (8)	0.78494 (14)	0.38740 (8)	0.0212 (3)
H6	0.479072	0.766913	0.392141	0.025*
C7	0.35330 (8)	0.63899 (14)	0.38252 (8)	0.0201 (3)
C8	0.11209 (8)	0.87498 (15)	0.36144 (8)	0.0242 (3)
H8A	0.066418	0.821831	0.300578	0.036*
H8B	0.098978	1.000251	0.360303	0.036*
H8C	0.103281	0.821439	0.416947	0.036*
C9	0.38993 (8)	0.45156 (14)	0.38439 (8)	0.0240 (3)
H9A	0.387081	0.389722	0.440587	0.036*
H9B	0.457847	0.453512	0.389713	0.036*
H9C	0.348271	0.391761	0.324053	0.036*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
N1	0.0226 (5)	0.0205 (5)	0.0228 (5)	0.0008 (4)	0.0102 (4)	0.0010 (3)
C1	0.0295 (6)	0.0240 (6)	0.0348 (6)	−0.0018 (5)	0.0150 (5)	0.0009 (5)
C2	0.0234 (6)	0.0189 (5)	0.0169 (5)	−0.0033 (4)	0.0090 (4)	−0.0001 (4)
C3	0.0242 (6)	0.0217 (6)	0.0170 (5)	0.0010 (4)	0.0093 (4)	0.0004 (4)
C4	0.0269 (6)	0.0173 (5)	0.0216 (5)	0.0022 (4)	0.0102 (4)	0.0002 (4)
C5	0.0267 (6)	0.0192 (5)	0.0232 (5)	−0.0036 (4)	0.0114 (4)	0.0002 (4)
C6	0.0211 (5)	0.0228 (5)	0.0214 (5)	−0.0008 (4)	0.0103 (4)	0.0000 (4)
C7	0.0239 (5)	0.0192 (5)	0.0178 (5)	0.0007 (4)	0.0089 (4)	0.0000 (4)
C8	0.0242 (6)	0.0244 (5)	0.0255 (5)	0.0026 (4)	0.0115 (4)	0.0002 (4)
C9	0.0261 (6)	0.0187 (5)	0.0274 (6)	0.0015 (4)	0.0110 (4)	0.0006 (4)

Geometric parameters (Å, º)

N1—C1	1.1608 (15)	C6—H6	0.9300
N1—C2	1.4035 (13)	C6—C7	1.3936 (15)
C2—C3	1.4026 (15)	C7—C9	1.5033 (14)
C2—C7	1.3959 (15)	C8—H8A	0.9600
C3—C4	1.3904 (15)	C8—H8B	0.9600
C3—C8	1.5006 (15)	C8—H8C	0.9600
C4—H4	0.9300	C9—H9A	0.9600
C4—C5	1.3861 (16)	C9—H9B	0.9600
C5—H5	0.9300	C9—H9C	0.9600
C5—C6	1.3897 (15)
C1—N1—C2	179.47 (11)	C2—C7—C9	121.21 (10)
C3—C2—N1	117.99 (9)	C6—C7—C2	117.18 (10)
C7—C2—N1	118.35 (9)	C6—C7—C9	121.61 (10)
C7—C2—C3	123.66 (10)	C3—C8—H8A	109.5
C2—C3—C8	121.17 (10)	C3—C8—H8B	109.5
C4—C3—C2	116.81 (10)	C3—C8—H8C	109.5
C4—C3—C8	122.01 (10)	H8A—C8—H8B	109.5
C3—C4—H4	119.4	H8A—C8—H8C	109.5
C5—C4—C3	121.13 (10)	H8B—C8—H8C	109.5
C5—C4—H4	119.4	C7—C9—H9A	109.5
C4—C5—H5	119.7	C7—C9—H9B	109.5
C4—C5—C6	120.53 (10)	C7—C9—H9C	109.5
C6—C5—H5	119.7	H9A—C9—H9B	109.5
C5—C6—H6	119.7	H9A—C9—H9C	109.5
C5—C6—C7	120.67 (10)	H9B—C9—H9C	109.5
C7—C6—H6	119.7
N1—C2—C3—C4	178.95 (9)	C3—C4—C5—C6	−0.37 (17)
N1—C2—C3—C8	−1.20 (15)	C4—C5—C6—C7	−0.31 (17)
N1—C2—C7—C6	−179.59 (9)	C5—C6—C7—C2	0.29 (16)
N1—C2—C7—C9	0.90 (15)	C5—C6—C7—C9	179.80 (10)
C2—C3—C4—C5	1.01 (16)	C7—C2—C3—C4	−1.05 (16)
C3—C2—C7—C6	0.41 (16)	C7—C2—C3—C8	178.79 (9)
C3—C2—C7—C9	−179.10 (10)	C8—C3—C4—C5	−178.83 (10)

cis-Dibromidotetrakis(2,6-dimethylphenyl isocyanide)iron(II) dichloromethane 0.771-solvate (2a)

Crystal data

[FeBr2(C9H9N)4]·0.771CH2Cl2	F(000) = 1634
Mr = 805.87	Dx = 1.419 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
a = 16.8177 (13) Å	Cell parameters from 1861 reflections
b = 15.8912 (12) Å	θ = 2.4–27.5°
c = 14.1334 (11) Å	µ = 2.66 mm^−1
β = 92.9182 (10)°	T = 173 K
V = 3772.3 (5) Å^3	Needle, orange
Z = 4	0.44 × 0.16 × 0.08 mm

Data collection

Bruker SMART CCD platform diffractometer	3646 reflections with I > 2σ(I)
Radiation source: normal-focus sealed tube	Rint = 0.020
ω scans	θmax = 27.5°, θmin = 1.8°
Absorption correction: multi-scan (SADABS; Sheldrick, 2014)	h = −21→21
Tmin = 0.662, Tmax = 0.746	k = −19→20
15633 measured reflections	l = −18→17
4323 independent reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.025	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.066	H-atom parameters constrained
S = 1.03	w = 1/[σ^2(Fo^2) + (0.0376P)^2 + 1.3322P] where P = (Fo^2 + 2Fc^2)/3
4323 reflections	(Δ/σ)max = 0.001
230 parameters	Δρmax = 0.48 e Å^−3
20 restraints	Δρmin = −0.31 e Å^−3

Special details

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. During the mounting procedure there was a partial desolvation of the crystal. The cocrystallized dichloromethane solvent, which is modeled as disordered (see below), is found in channels along the [001] direction. The occupancies of the two components of the disorder were refined independently and summed to an occupancy of 0.771 (13) relative to one iron complex. A test using the SQUEEZE routine of program PLATON (Spek, 2015), also showed less than full occupancy of solvent in the channel: 168 electrons were expected, but only 150 were reported.

The cocrystallized dichloromethane solvent was modeled as disordered over a crystallographic two-fold axis (0.50:0.50), and additionally over two general positions (0.579 (9) and 0.192 (9), see above response to alert PLAT077 for an explanation of why the two numbers do not sum to 1.000). Analogous bond lengths and angles between the two positions of the dichloromethane solvent disordere were restrained to be similar. Anisotropic displacement parameters for proximal (including symmetry equivalent) atoms were constrained to be equivalent. Additionally, anisotropic displacement parameters for all atoms of the major component were restrained to be similar.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Fe1	0.500000	0.22824 (2)	0.250000	0.02214 (8)
Br1	0.40420 (2)	0.11942 (2)	0.29733 (2)	0.03483 (7)
C1	0.45319 (9)	0.22520 (10)	0.12645 (12)	0.0264 (3)
N1	0.42660 (9)	0.22521 (9)	0.04962 (10)	0.0309 (3)
C2	0.39319 (11)	0.22826 (12)	−0.04309 (12)	0.0348 (4)
C3	0.41615 (13)	0.16724 (14)	−0.10721 (14)	0.0432 (5)
C4	0.37932 (17)	0.17251 (19)	−0.19825 (16)	0.0632 (7)
H4A	0.393109	0.133019	−0.245145	0.076*
C5	0.32403 (18)	0.2332 (2)	−0.22106 (17)	0.0722 (9)
H5A	0.299385	0.234244	−0.283042	0.087*
C6	0.30326 (17)	0.29288 (19)	−0.15603 (19)	0.0687 (8)
H6A	0.264967	0.334674	−0.173779	0.082*
C7	0.33798 (14)	0.29235 (15)	−0.06463 (16)	0.0499 (5)
C8	0.47627 (15)	0.10095 (16)	−0.07896 (19)	0.0610 (7)
H8A	0.474795	0.056186	−0.126714	0.091*
H8B	0.463744	0.077275	−0.017445	0.091*
H8C	0.529541	0.126070	−0.074263	0.091*
C9	0.31701 (18)	0.35630 (18)	0.0082 (2)	0.0738 (8)
H9A	0.297795	0.327473	0.063952	0.111*
H9B	0.275227	0.393571	−0.018524	0.111*
H9C	0.364306	0.389593	0.026807	0.111*
C10	0.42775 (10)	0.30503 (11)	0.29015 (11)	0.0257 (3)
N2	0.38106 (9)	0.35035 (10)	0.32005 (10)	0.0299 (3)
C11	0.32158 (10)	0.38481 (11)	0.37402 (13)	0.0292 (4)
C12	0.26934 (10)	0.44403 (11)	0.33280 (13)	0.0318 (4)
C13	0.20789 (11)	0.47249 (12)	0.38735 (14)	0.0371 (4)
H13A	0.170436	0.511977	0.361295	0.045*
C14	0.20098 (11)	0.44380 (13)	0.47894 (14)	0.0404 (5)
H14A	0.158679	0.463631	0.515018	0.048*
C15	0.25476 (12)	0.38675 (12)	0.51853 (14)	0.0404 (5)
H15A	0.249421	0.368456	0.581887	0.049*
C16	0.31685 (11)	0.35549 (12)	0.46705 (13)	0.0343 (4)
C17	0.27863 (12)	0.47510 (13)	0.23332 (14)	0.0430 (5)
H17A	0.236722	0.516159	0.216789	0.065*	0.5
H17B	0.330863	0.501814	0.229207	0.065*	0.5
H17C	0.274360	0.427536	0.189211	0.065*	0.5
H17D	0.324574	0.447514	0.206683	0.065*	0.5
H17E	0.230434	0.461858	0.194264	0.065*	0.5
H17F	0.286937	0.536137	0.234260	0.065*	0.5
C18	0.37621 (14)	0.29283 (15)	0.50771 (15)	0.0498 (5)
H18A	0.362542	0.277862	0.572153	0.075*
H18B	0.429634	0.317589	0.509368	0.075*
H18C	0.375161	0.242179	0.468101	0.075*
Cl1	0.5113 (5)	0.4486 (7)	0.6584 (7)	0.1084 (12)	0.290 (5)
C19	0.5096 (9)	0.3872 (6)	0.7698 (10)	0.094 (8)	0.290 (5)
H19A	0.464105	0.347616	0.767632	0.113*	0.290 (5)
H19B	0.559526	0.354894	0.780593	0.113*	0.290 (5)
Cl2	0.4993 (4)	0.4653 (6)	0.8629 (8)	0.1084 (12)	0.290 (5)
Cl1'	0.4834 (9)	0.4791 (9)	0.6060 (13)	0.1084 (12)	0.096 (4)
C19'	0.471 (3)	0.3923 (15)	0.6878 (17)	0.094 (8)	0.096 (4)
H19C	0.414493	0.376005	0.686380	0.113*	0.096 (4)
H19D	0.501982	0.343358	0.666233	0.113*	0.096 (4)
Cl2'	0.5042 (11)	0.4174 (13)	0.8087 (14)	0.1084 (12)	0.096 (4)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.02145 (15)	0.02663 (17)	0.01831 (16)	0.000	0.00083 (12)	0.000
Br1	0.03405 (10)	0.03661 (11)	0.03405 (11)	−0.01018 (7)	0.00382 (7)	0.00266 (7)
C1	0.0249 (8)	0.0276 (8)	0.0268 (9)	0.0007 (6)	0.0027 (7)	0.0006 (7)
N1	0.0327 (7)	0.0360 (8)	0.0236 (8)	−0.0015 (6)	−0.0020 (6)	0.0000 (6)
C2	0.0373 (9)	0.0448 (11)	0.0215 (9)	−0.0091 (8)	−0.0054 (7)	0.0023 (8)
C3	0.0458 (11)	0.0521 (12)	0.0319 (10)	−0.0174 (10)	0.0022 (8)	−0.0081 (9)
C4	0.0738 (16)	0.0849 (19)	0.0309 (12)	−0.0353 (16)	0.0034 (11)	−0.0162 (12)
C5	0.0807 (19)	0.102 (2)	0.0307 (12)	−0.0364 (17)	−0.0225 (12)	0.0196 (14)
C6	0.0723 (17)	0.0808 (19)	0.0499 (15)	−0.0086 (15)	−0.0258 (13)	0.0245 (14)
C7	0.0536 (13)	0.0547 (13)	0.0400 (12)	0.0011 (11)	−0.0115 (10)	0.0121 (10)
C8	0.0578 (15)	0.0572 (14)	0.0685 (17)	−0.0023 (12)	0.0085 (12)	−0.0241 (13)
C9	0.0805 (19)	0.0667 (16)	0.0730 (19)	0.0321 (15)	−0.0076 (15)	0.0016 (15)
C10	0.0263 (8)	0.0308 (9)	0.0199 (8)	−0.0024 (7)	0.0007 (6)	0.0039 (7)
N2	0.0302 (7)	0.0324 (8)	0.0278 (8)	0.0025 (6)	0.0057 (6)	0.0004 (6)
C11	0.0274 (8)	0.0305 (9)	0.0302 (9)	0.0002 (7)	0.0072 (7)	−0.0050 (7)
C12	0.0330 (9)	0.0318 (9)	0.0309 (9)	0.0007 (7)	0.0044 (7)	−0.0040 (7)
C13	0.0327 (9)	0.0364 (10)	0.0426 (11)	0.0050 (8)	0.0055 (8)	−0.0060 (8)
C14	0.0354 (10)	0.0451 (11)	0.0419 (11)	0.0004 (9)	0.0145 (8)	−0.0112 (9)
C15	0.0435 (11)	0.0481 (12)	0.0309 (10)	−0.0011 (9)	0.0128 (8)	−0.0039 (9)
C16	0.0351 (9)	0.0380 (10)	0.0303 (10)	0.0000 (8)	0.0069 (8)	−0.0007 (8)
C17	0.0461 (11)	0.0458 (11)	0.0377 (11)	0.0136 (9)	0.0090 (9)	0.0060 (9)
C18	0.0563 (13)	0.0602 (14)	0.0337 (11)	0.0147 (11)	0.0089 (9)	0.0107 (10)
Cl1	0.085 (2)	0.068 (3)	0.169 (5)	−0.006 (2)	−0.022 (2)	−0.002 (2)
C19	0.059 (14)	0.051 (5)	0.17 (2)	0.018 (6)	−0.037 (11)	−0.047 (10)
Cl2	0.085 (2)	0.068 (3)	0.169 (5)	−0.006 (2)	−0.022 (2)	−0.002 (2)
Cl1'	0.085 (2)	0.068 (3)	0.169 (5)	−0.006 (2)	−0.022 (2)	−0.002 (2)
C19'	0.059 (14)	0.051 (5)	0.17 (2)	0.018 (6)	−0.037 (11)	−0.047 (10)
Cl2'	0.085 (2)	0.068 (3)	0.169 (5)	−0.006 (2)	−0.022 (2)	−0.002 (2)

Geometric parameters (Å, º)

Fe1—C10^i	1.8325 (17)	C11—C16	1.401 (3)
Fe1—C10	1.8325 (17)	C12—C13	1.396 (2)
Fe1—C1	1.8791 (17)	C12—C17	1.506 (3)
Fe1—C1^i	1.8791 (17)	C13—C14	1.383 (3)
Fe1—Br1	2.4785 (3)	C13—H13A	0.9500
Fe1—Br1^i	2.4785 (3)	C14—C15	1.379 (3)
C1—N1	1.153 (2)	C14—H14A	0.9500
N1—C2	1.400 (2)	C15—C16	1.394 (3)
C2—C3	1.395 (3)	C15—H15A	0.9500
C2—C7	1.401 (3)	C16—C18	1.503 (3)
C3—C4	1.402 (3)	C17—H17A	0.9800
C3—C8	1.500 (3)	C17—H17B	0.9800
C4—C5	1.367 (4)	C17—H17C	0.9800
C4—H4A	0.9500	C17—H17D	0.9800
C5—C6	1.378 (4)	C17—H17E	0.9800
C5—H5A	0.9500	C17—H17F	0.9800
C6—C7	1.390 (3)	C18—H18A	0.9800
C6—H6A	0.9500	C18—H18B	0.9800
C7—C9	1.502 (4)	C18—H18C	0.9800
C8—H8A	0.9800	Cl1—C19	1.854 (12)
C8—H8B	0.9800	C19—Cl2	1.823 (10)
C8—H8C	0.9800	C19—H19A	0.9900
C9—H9A	0.9800	C19—H19B	0.9900
C9—H9B	0.9800	Cl1'—C19'	1.817 (16)
C9—H9C	0.9800	C19'—Cl2'	1.813 (15)
C10—N2	1.161 (2)	C19'—H19C	0.9900
N2—C11	1.400 (2)	C19'—H19D	0.9900
C11—C12	1.394 (2)
C10^i—Fe1—C10	96.49 (10)	N2—C10—Fe1	175.84 (15)
C10^i—Fe1—C1	88.99 (7)	C10—N2—C11	163.00 (17)
C10—Fe1—C1	92.97 (7)	C12—C11—N2	119.25 (16)
C10^i—Fe1—C1^i	92.97 (7)	C12—C11—C16	123.50 (16)
C10—Fe1—C1^i	88.99 (7)	N2—C11—C16	117.23 (16)
C1—Fe1—C1^i	177.05 (10)	C11—C12—C13	117.15 (17)
C10^i—Fe1—Br1	176.96 (5)	C11—C12—C17	121.21 (16)
C10—Fe1—Br1	86.02 (5)	C13—C12—C17	121.63 (17)
C1—Fe1—Br1	89.17 (5)	C14—C13—C12	120.67 (18)
C1^i—Fe1—Br1	88.77 (5)	C14—C13—H13A	119.7
C10^i—Fe1—Br1^i	86.02 (5)	C12—C13—H13A	119.7
C10—Fe1—Br1^i	176.96 (5)	C15—C14—C13	120.80 (17)
C1—Fe1—Br1^i	88.77 (5)	C15—C14—H14A	119.6
C1^i—Fe1—Br1^i	89.17 (5)	C13—C14—H14A	119.6
Br1—Fe1—Br1^i	91.520 (15)	C14—C15—C16	121.04 (18)
N1—C1—Fe1	177.55 (15)	C14—C15—H15A	119.5
C1—N1—C2	177.85 (18)	C16—C15—H15A	119.5
C3—C2—N1	118.21 (18)	C15—C16—C11	116.81 (18)
C3—C2—C7	124.50 (18)	C15—C16—C18	122.47 (17)
N1—C2—C7	117.29 (18)	C11—C16—C18	120.71 (16)
C2—C3—C4	115.5 (2)	C12—C17—H17A	109.5
C2—C3—C8	121.35 (19)	C12—C17—H17B	109.5
C4—C3—C8	123.1 (2)	H17A—C17—H17B	109.5
C5—C4—C3	121.5 (2)	C12—C17—H17C	109.5
C5—C4—H4A	119.3	H17A—C17—H17C	109.5
C3—C4—H4A	119.3	H17B—C17—H17C	109.5
C4—C5—C6	121.4 (2)	H17D—C17—H17E	109.5
C4—C5—H5A	119.3	H17D—C17—H17F	109.5
C6—C5—H5A	119.3	H17E—C17—H17F	109.5
C5—C6—C7	120.5 (3)	C16—C18—H18A	109.5
C5—C6—H6A	119.8	C16—C18—H18B	109.5
C7—C6—H6A	119.8	H18A—C18—H18B	109.5
C6—C7—C2	116.7 (2)	C16—C18—H18C	109.5
C6—C7—C9	122.1 (2)	H18A—C18—H18C	109.5
C2—C7—C9	121.28 (19)	H18B—C18—H18C	109.5
C3—C8—H8A	109.5	Cl2—C19—Cl1	105.2 (5)
C3—C8—H8B	109.5	Cl2—C19—H19A	110.7
H8A—C8—H8B	109.5	Cl1—C19—H19A	110.7
C3—C8—H8C	109.5	Cl2—C19—H19B	110.7
H8A—C8—H8C	109.5	Cl1—C19—H19B	110.7
H8B—C8—H8C	109.5	H19A—C19—H19B	108.8
C7—C9—H9A	109.5	Cl2'—C19'—Cl1'	113.2 (14)
C7—C9—H9B	109.5	Cl2'—C19'—H19C	108.9
H9A—C9—H9B	109.5	Cl1'—C19'—H19C	108.9
C7—C9—H9C	109.5	Cl2'—C19'—H19D	108.9
H9A—C9—H9C	109.5	Cl1'—C19'—H19D	108.9
H9B—C9—H9C	109.5	H19C—C19'—H19D	107.7
N1—C2—C3—C4	178.63 (18)	C10—N2—C11—C16	27.6 (7)
C7—C2—C3—C4	−0.6 (3)	N2—C11—C12—C13	175.94 (16)
N1—C2—C3—C8	−1.3 (3)	C16—C11—C12—C13	−2.3 (3)
C7—C2—C3—C8	179.5 (2)	N2—C11—C12—C17	−3.5 (3)
C2—C3—C4—C5	−0.8 (3)	C16—C11—C12—C17	178.28 (18)
C8—C3—C4—C5	179.1 (2)	C11—C12—C13—C14	1.3 (3)
C3—C4—C5—C6	1.3 (4)	C17—C12—C13—C14	−179.29 (18)
C4—C5—C6—C7	−0.5 (4)	C12—C13—C14—C15	0.3 (3)
C5—C6—C7—C2	−0.8 (4)	C13—C14—C15—C16	−0.9 (3)
C5—C6—C7—C9	180.0 (3)	C14—C15—C16—C11	0.0 (3)
C3—C2—C7—C6	1.4 (3)	C14—C15—C16—C18	−179.6 (2)
N1—C2—C7—C6	−177.9 (2)	C12—C11—C16—C15	1.7 (3)
C3—C2—C7—C9	−179.4 (2)	N2—C11—C16—C15	−176.60 (17)
N1—C2—C7—C9	1.4 (3)	C12—C11—C16—C18	−178.75 (19)
C10—N2—C11—C12	−150.8 (5)	N2—C11—C16—C18	3.0 (3)

Symmetry code: (i) −x+1, y, −z+1/2.

trans-Dibromidotetrakis(2,6-dimethylphenyl isocyanide)iron(II) (2b)

Crystal data

[FeBr2(C9H9N)4]	Dx = 1.487 Mg m^−3
Mr = 740.36	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Pbca	Cell parameters from 2048 reflections
a = 14.4246 (13) Å	θ = 2.4–27.4°
b = 14.0229 (13) Å	µ = 2.90 mm^−1
c = 16.3444 (15) Å	T = 173 K
V = 3306.1 (5) Å^3	Block, blue-violet
Z = 4	0.25 × 0.20 × 0.15 mm
F(000) = 1504

Data collection

Siemens SMART CCD platform diffractometer	3151 reflections with I > 2σ(I)
Radiation source: normal-focus sealed tube	Rint = 0.023
ω scans	θmax = 27.5°, θmin = 2.4°
Absorption correction: multi-scan (SADABS; Sheldrick, 2014)	h = −17→18
Tmin = 0.592, Tmax = 0.746	k = −18→18
25764 measured reflections	l = −21→21
3790 independent reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.025	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.065	H-atom parameters constrained
S = 1.03	w = 1/[σ^2(Fo^2) + (0.031P)^2 + 2.1282P] where P = (Fo^2 + 2Fc^2)/3
3790 reflections	(Δ/σ)max < 0.001
198 parameters	Δρmax = 0.32 e Å^−3
0 restraints	Δρmin = −0.52 e Å^−3

Special details

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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Fe1	0.000000	0.500000	0.500000	0.01608 (8)
Br1	0.15064 (2)	0.50738 (2)	0.42887 (2)	0.02887 (7)
C1	−0.06328 (12)	0.56121 (11)	0.41390 (10)	0.0193 (3)
N1	−0.10460 (10)	0.60276 (10)	0.36485 (9)	0.0230 (3)
C2	−0.15108 (12)	0.67006 (12)	0.31575 (10)	0.0209 (3)
C3	−0.16043 (12)	0.65280 (12)	0.23198 (11)	0.0225 (4)
C4	−0.19996 (13)	0.72519 (13)	0.18514 (11)	0.0263 (4)
H4A	−0.206190	0.716791	0.127727	0.032*
C5	−0.23023 (13)	0.80895 (13)	0.22070 (12)	0.0283 (4)
H5A	−0.255244	0.858165	0.187406	0.034*
C6	−0.22434 (12)	0.82168 (12)	0.30484 (12)	0.0263 (4)
H6A	−0.248075	0.878373	0.328791	0.032*
C7	−0.18419 (12)	0.75256 (12)	0.35443 (11)	0.0231 (3)
C8	−0.13120 (14)	0.56026 (13)	0.19373 (12)	0.0314 (4)
H8A	−0.105081	0.518397	0.235850	0.047*	0.5
H8B	−0.185127	0.529337	0.168706	0.047*	0.5
H8C	−0.084299	0.572607	0.151663	0.047*	0.5
H8D	−0.144590	0.561831	0.134963	0.047*	0.5
H8E	−0.064544	0.550890	0.202107	0.047*	0.5
H8F	−0.165373	0.507620	0.219149	0.047*	0.5
C9	−0.17650 (15)	0.76572 (15)	0.44568 (12)	0.0346 (5)
H9A	−0.146411	0.709744	0.469840	0.052*	0.5
H9B	−0.139490	0.822717	0.457396	0.052*	0.5
H9C	−0.238583	0.773257	0.469151	0.052*	0.5
H9D	−0.203245	0.827402	0.461085	0.052*	0.5
H9E	−0.210166	0.714429	0.473529	0.052*	0.5
H9F	−0.111073	0.763888	0.461774	0.052*	0.5
C10	−0.02539 (12)	0.37964 (11)	0.45537 (10)	0.0201 (3)
N2	−0.04306 (11)	0.30496 (10)	0.42980 (9)	0.0237 (3)
C11	−0.06811 (12)	0.22107 (11)	0.38876 (10)	0.0205 (3)
C12	−0.09778 (13)	0.14231 (13)	0.43430 (11)	0.0264 (4)
C13	−0.12441 (14)	0.06187 (13)	0.39012 (13)	0.0330 (4)
H13A	−0.144915	0.006661	0.418526	0.040*
C14	−0.12147 (14)	0.06116 (13)	0.30577 (13)	0.0340 (4)
H14A	−0.139892	0.005522	0.276866	0.041*
C15	−0.09205 (13)	0.14043 (13)	0.26284 (11)	0.0277 (4)
H15A	−0.091054	0.138693	0.204738	0.033*
C16	−0.06396 (12)	0.22243 (12)	0.30311 (11)	0.0217 (3)
C17	−0.10146 (17)	0.14458 (17)	0.52657 (12)	0.0408 (5)
H17A	−0.056456	0.191126	0.547128	0.061*	0.5
H17B	−0.086430	0.081254	0.548182	0.061*	0.5
H17C	−0.163889	0.162832	0.544300	0.061*	0.5
H17D	−0.148061	0.099016	0.545946	0.061*	0.5
H17E	−0.118087	0.208888	0.544891	0.061*	0.5
H17F	−0.040628	0.127310	0.548773	0.061*	0.5
C18	−0.03274 (13)	0.31020 (13)	0.25826 (12)	0.0292 (4)
H18A	0.031277	0.325211	0.273649	0.044*
H18B	−0.073117	0.363829	0.272696	0.044*
H18C	−0.036025	0.298833	0.199171	0.044*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.02056 (17)	0.01488 (15)	0.01281 (15)	0.00096 (12)	−0.00284 (12)	0.00069 (12)
Br1	0.02599 (11)	0.03546 (11)	0.02516 (11)	0.00368 (7)	0.00558 (7)	0.00650 (7)
C1	0.0228 (9)	0.0182 (7)	0.0171 (8)	−0.0021 (6)	−0.0004 (7)	−0.0007 (6)
N1	0.0239 (8)	0.0242 (7)	0.0210 (7)	−0.0017 (6)	−0.0039 (6)	0.0047 (6)
C2	0.0185 (8)	0.0224 (8)	0.0219 (8)	−0.0028 (6)	−0.0048 (7)	0.0081 (6)
C3	0.0220 (9)	0.0231 (8)	0.0225 (9)	−0.0040 (7)	−0.0035 (7)	0.0042 (6)
C4	0.0250 (10)	0.0331 (9)	0.0209 (9)	−0.0016 (7)	−0.0054 (7)	0.0079 (7)
C5	0.0241 (9)	0.0272 (9)	0.0336 (10)	0.0002 (7)	−0.0039 (8)	0.0132 (8)
C6	0.0213 (9)	0.0218 (8)	0.0356 (10)	−0.0010 (7)	0.0006 (7)	0.0037 (7)
C7	0.0183 (8)	0.0267 (8)	0.0242 (9)	−0.0045 (7)	−0.0006 (7)	0.0024 (7)
C8	0.0351 (11)	0.0289 (9)	0.0302 (10)	0.0002 (8)	−0.0087 (8)	−0.0033 (8)
C9	0.0366 (12)	0.0408 (11)	0.0266 (10)	0.0001 (9)	−0.0019 (9)	−0.0034 (8)
C10	0.0228 (9)	0.0212 (8)	0.0161 (8)	0.0020 (6)	−0.0036 (7)	0.0022 (6)
N2	0.0260 (8)	0.0217 (7)	0.0236 (7)	0.0005 (6)	−0.0027 (6)	−0.0029 (6)
C11	0.0195 (8)	0.0186 (7)	0.0235 (9)	0.0007 (6)	−0.0018 (7)	−0.0046 (6)
C12	0.0259 (9)	0.0265 (8)	0.0268 (9)	−0.0020 (7)	−0.0017 (8)	0.0027 (7)
C13	0.0336 (11)	0.0225 (8)	0.0430 (12)	−0.0075 (8)	−0.0012 (9)	0.0031 (8)
C14	0.0333 (11)	0.0253 (9)	0.0434 (12)	−0.0042 (8)	−0.0046 (9)	−0.0125 (8)
C15	0.0264 (10)	0.0327 (9)	0.0238 (9)	0.0024 (8)	−0.0017 (8)	−0.0083 (7)
C16	0.0175 (8)	0.0246 (8)	0.0228 (8)	0.0021 (6)	−0.0006 (7)	−0.0015 (7)
C17	0.0476 (14)	0.0477 (12)	0.0271 (10)	−0.0098 (10)	−0.0004 (10)	0.0086 (9)
C18	0.0268 (10)	0.0325 (9)	0.0283 (10)	0.0012 (8)	0.0018 (8)	0.0057 (8)

Geometric parameters (Å, º)

Fe1—C10	1.8748 (16)	C9—H9C	0.9800
Fe1—C10^i	1.8748 (16)	C9—H9D	0.9800
Fe1—C1^i	1.8842 (16)	C9—H9E	0.9800
Fe1—C1	1.8842 (16)	C9—H9F	0.9800
Fe1—Br1	2.4665 (3)	C10—N2	1.156 (2)
Fe1—Br1^i	2.4665 (3)	N2—C11	1.402 (2)
C1—N1	1.156 (2)	C11—C12	1.399 (2)
N1—C2	1.409 (2)	C11—C16	1.401 (2)
C2—C3	1.397 (2)	C12—C13	1.393 (3)
C2—C7	1.402 (2)	C12—C17	1.509 (3)
C3—C4	1.393 (2)	C13—C14	1.379 (3)
C3—C8	1.501 (2)	C13—H13A	0.9500
C4—C5	1.381 (3)	C14—C15	1.381 (3)
C4—H4A	0.9500	C14—H14A	0.9500
C5—C6	1.389 (3)	C15—C16	1.386 (2)
C5—H5A	0.9500	C15—H15A	0.9500
C6—C7	1.390 (2)	C16—C18	1.502 (2)
C6—H6A	0.9500	C17—H17A	0.9800
C7—C9	1.507 (3)	C17—H17B	0.9800
C8—H8A	0.9800	C17—H17C	0.9800
C8—H8B	0.9800	C17—H17D	0.9800
C8—H8C	0.9800	C17—H17E	0.9800
C8—H8D	0.9800	C17—H17F	0.9800
C8—H8E	0.9800	C18—H18A	0.9800
C8—H8F	0.9800	C18—H18B	0.9800
C9—H9A	0.9800	C18—H18C	0.9800
C9—H9B	0.9800
C10—Fe1—C10^i	180.0	H9D—C9—H9E	109.5
C10—Fe1—C1^i	88.57 (7)	H9D—C9—H9F	109.5
C10^i—Fe1—C1^i	91.43 (7)	H9E—C9—H9F	109.5
C10—Fe1—C1	91.43 (7)	N2—C10—Fe1	177.84 (16)
C10^i—Fe1—C1	88.57 (7)	C10—N2—C11	171.99 (17)
C1^i—Fe1—C1	180.0	C12—C11—C16	123.74 (16)
C10—Fe1—Br1	91.52 (5)	C12—C11—N2	119.13 (16)
C10^i—Fe1—Br1	88.49 (5)	C16—C11—N2	117.10 (15)
C1^i—Fe1—Br1	86.81 (5)	C13—C12—C11	116.59 (17)
C1—Fe1—Br1	93.19 (5)	C13—C12—C17	121.68 (17)
C10—Fe1—Br1^i	88.49 (5)	C11—C12—C17	121.72 (17)
C10^i—Fe1—Br1^i	91.51 (5)	C14—C13—C12	121.02 (18)
C1^i—Fe1—Br1^i	93.19 (5)	C14—C13—H13A	119.5
C1—Fe1—Br1^i	86.81 (5)	C12—C13—H13A	119.5
Br1—Fe1—Br1^i	180.0	C13—C14—C15	120.76 (17)
N1—C1—Fe1	175.50 (15)	C13—C14—H14A	119.6
C1—N1—C2	167.90 (17)	C15—C14—H14A	119.6
C3—C2—C7	123.50 (15)	C14—C15—C16	121.09 (17)
C3—C2—N1	119.23 (15)	C14—C15—H15A	119.5
C7—C2—N1	117.26 (15)	C16—C15—H15A	119.5
C4—C3—C2	116.86 (16)	C15—C16—C11	116.80 (16)
C4—C3—C8	121.07 (16)	C15—C16—C18	122.41 (17)
C2—C3—C8	122.06 (15)	C11—C16—C18	120.77 (16)
C5—C4—C3	121.18 (17)	C12—C17—H17A	109.5
C5—C4—H4A	119.4	C12—C17—H17B	109.5
C3—C4—H4A	119.4	H17A—C17—H17B	109.5
C4—C5—C6	120.42 (16)	C12—C17—H17C	109.5
C4—C5—H5A	119.8	H17A—C17—H17C	109.5
C6—C5—H5A	119.8	H17B—C17—H17C	109.5
C5—C6—C7	120.87 (17)	C12—C17—H17D	109.5
C5—C6—H6A	119.6	H17A—C17—H17D	141.1
C7—C6—H6A	119.6	H17B—C17—H17D	56.3
C6—C7—C2	117.02 (16)	H17C—C17—H17D	56.3
C6—C7—C9	121.50 (17)	C12—C17—H17E	109.5
C2—C7—C9	121.48 (16)	H17A—C17—H17E	56.3
C3—C8—H8A	109.5	H17B—C17—H17E	141.1
C3—C8—H8B	109.5	H17C—C17—H17E	56.3
H8A—C8—H8B	109.5	H17D—C17—H17E	109.5
C3—C8—H8C	109.5	C12—C17—H17F	109.5
H8A—C8—H8C	109.5	H17A—C17—H17F	56.3
H8B—C8—H8C	109.5	H17B—C17—H17F	56.3
H8D—C8—H8E	109.5	H17C—C17—H17F	141.1
H8D—C8—H8F	109.5	H17D—C17—H17F	109.5
H8E—C8—H8F	109.5	H17E—C17—H17F	109.5
C7—C9—H9A	109.5	C16—C18—H18A	109.5
C7—C9—H9B	109.5	C16—C18—H18B	109.5
H9A—C9—H9B	109.5	H18A—C18—H18B	109.5
C7—C9—H9C	109.5	C16—C18—H18C	109.5
H9A—C9—H9C	109.5	H18A—C18—H18C	109.5
H9B—C9—H9C	109.5	H18B—C18—H18C	109.5
C1—N1—C2—C3	154.1 (8)	N1—C2—C7—C9	−4.2 (3)
C1—N1—C2—C7	−24.8 (9)	C16—C11—C12—C13	−0.1 (3)
C7—C2—C3—C4	4.0 (3)	N2—C11—C12—C13	178.14 (17)
N1—C2—C3—C4	−174.72 (16)	C16—C11—C12—C17	−179.69 (19)
C7—C2—C3—C8	−174.87 (17)	N2—C11—C12—C17	−1.4 (3)
N1—C2—C3—C8	6.4 (3)	C11—C12—C13—C14	−0.1 (3)
C2—C3—C4—C5	−1.5 (3)	C17—C12—C13—C14	179.4 (2)
C8—C3—C4—C5	177.44 (17)	C12—C13—C14—C15	−0.1 (3)
C3—C4—C5—C6	−1.9 (3)	C13—C14—C15—C16	0.6 (3)
C4—C5—C6—C7	2.9 (3)	C14—C15—C16—C11	−0.8 (3)
C5—C6—C7—C2	−0.5 (3)	C14—C15—C16—C18	−179.21 (17)
C5—C6—C7—C9	179.43 (17)	C12—C11—C16—C15	0.6 (3)
C3—C2—C7—C6	−3.0 (3)	N2—C11—C16—C15	−177.71 (15)
N1—C2—C7—C6	175.72 (15)	C12—C11—C16—C18	179.04 (17)
C3—C2—C7—C9	177.00 (17)	N2—C11—C16—C18	0.7 (3)

Symmetry code: (i) −x, −y+1, −z+1.

Pentakis(2,6-dimethylphenyl isocyanide)iron(0) tris(µ₂-2,6-dimethylphenyl isocyanide)bis[tris(2,6-dimethylphenyl isocyanide)iron(0)] (3)

Crystal data

[Fe(C9H9N)5][Fe2(C9H9N)9]	F(000) = 4232
Mr = 2003.95	Dx = 1.217 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 24.901 (3) Å	Cell parameters from 4028 reflections
b = 14.2838 (19) Å	θ = 2.2–25.0°
c = 30.954 (4) Å	µ = 0.45 mm^−1
β = 96.654 (2)°	T = 173 K
V = 10935 (3) Å^3	Plate, red
Z = 4	0.36 × 0.28 × 0.08 mm

Data collection

Bruker SMART CCD platform diffractometer	10377 reflections with I > 2σ(I)
Radiation source: normal-focus sealed tube	Rint = 0.086
ω scans	θmax = 25.0°, θmin = 1.3°
Absorption correction: multi-scan (SADABS; Sheldrick, 2014)	h = −29→29
Tmin = 0.662, Tmax = 0.746	k = −16→16
75619 measured reflections	l = −36→36
19257 independent reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.063	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.153	H-atom parameters constrained
S = 1.02	w = 1/[σ^2(Fo^2) + (0.0675P)^2] where P = (Fo^2 + 2Fc^2)/3
19257 reflections	(Δ/σ)max = 0.001
1316 parameters	Δρmax = 0.44 e Å^−3
0 restraints	Δρmin = −0.47 e Å^−3

Special details

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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Fe1	0.22105 (2)	0.44139 (4)	0.03639 (2)	0.03866 (16)
N1	0.31653 (14)	0.3460 (2)	0.00409 (10)	0.0470 (9)
N2	0.21434 (14)	0.3871 (2)	0.12960 (12)	0.0543 (10)
N3	0.14953 (14)	0.2785 (2)	0.00842 (11)	0.0503 (9)
N4	0.13589 (14)	0.5677 (2)	−0.00815 (12)	0.0536 (9)
N5	0.27948 (13)	0.6227 (3)	0.05564 (11)	0.0491 (9)
C1	0.27835 (17)	0.3861 (3)	0.01537 (12)	0.0425 (10)
C2	0.36379 (16)	0.3255 (3)	−0.01425 (13)	0.0458 (11)
C3	0.38571 (18)	0.2355 (3)	−0.00936 (14)	0.0580 (12)
C4	0.4334 (2)	0.2192 (4)	−0.02749 (18)	0.0795 (16)
H4A	0.449717	0.158986	−0.024901	0.095*
C5	0.4571 (2)	0.2884 (5)	−0.0489 (2)	0.0890 (19)
H5A	0.489931	0.275914	−0.060662	0.107*
C6	0.4345 (2)	0.3753 (5)	−0.05379 (16)	0.0792 (16)
H6A	0.451290	0.422063	−0.069389	0.095*
C7	0.38719 (19)	0.3959 (3)	−0.03621 (14)	0.0546 (12)
C8	0.3592 (2)	0.1581 (3)	0.01352 (18)	0.0833 (16)
H8A	0.344875	0.183389	0.039305	0.125*
H8B	0.385871	0.109307	0.022359	0.125*
H8C	0.329546	0.131294	−0.006227	0.125*
C9	0.3605 (2)	0.4909 (3)	−0.04256 (16)	0.0835 (17)
H9A	0.383129	0.532089	−0.058207	0.125*
H9B	0.356197	0.518323	−0.014139	0.125*
H9C	0.324944	0.483925	−0.059448	0.125*
C10	0.21768 (16)	0.4112 (3)	0.09343 (14)	0.0438 (10)
C11	0.19994 (19)	0.3458 (3)	0.16815 (14)	0.0520 (12)
C12	0.1519 (2)	0.2937 (3)	0.16517 (16)	0.0617 (13)
C13	0.1386 (2)	0.2535 (4)	0.20327 (19)	0.0816 (16)
H13A	0.106560	0.217141	0.202681	0.098*
C14	0.1712 (3)	0.2654 (4)	0.2420 (2)	0.0914 (19)
H14A	0.161165	0.237742	0.267830	0.110*
C15	0.2178 (2)	0.3165 (4)	0.24370 (16)	0.0780 (16)
H15A	0.239792	0.323654	0.270716	0.094*
C16	0.23395 (19)	0.3588 (3)	0.20627 (15)	0.0575 (12)
C17	0.1167 (2)	0.2813 (4)	0.12288 (16)	0.0759 (15)
H17A	0.084003	0.246552	0.127904	0.114*
H17B	0.136486	0.246331	0.102558	0.114*
H17C	0.106461	0.342790	0.110536	0.114*
C18	0.28582 (19)	0.4142 (3)	0.20696 (15)	0.0652 (13)
H18A	0.298918	0.431227	0.237008	0.098*
H18B	0.279020	0.471104	0.189529	0.098*
H18C	0.313127	0.376004	0.194804	0.098*
C19	0.17827 (16)	0.3418 (3)	0.01932 (12)	0.0407 (10)
C20	0.11466 (17)	0.2052 (3)	−0.00479 (13)	0.0466 (11)
C21	0.0596 (2)	0.2142 (4)	−0.00154 (14)	0.0606 (13)
C22	0.0260 (2)	0.1390 (5)	−0.01518 (16)	0.0777 (17)
H22A	−0.011713	0.142358	−0.013234	0.093*
C23	0.0484 (3)	0.0589 (5)	−0.03170 (18)	0.099 (2)
H23A	0.025658	0.007596	−0.040891	0.119*
C24	0.1018 (3)	0.0533 (4)	−0.03480 (17)	0.0875 (18)
H24A	0.115507	−0.002024	−0.046533	0.105*
C25	0.1374 (2)	0.1244 (3)	−0.02172 (14)	0.0623 (13)
C26	0.0371 (2)	0.3001 (4)	0.01536 (17)	0.0859 (17)
H26A	−0.000313	0.308239	0.002230	0.129*
H26B	0.058738	0.354030	0.008097	0.129*
H26C	0.038043	0.295465	0.047023	0.129*
C27	0.1970 (2)	0.1167 (4)	−0.02383 (19)	0.0902 (18)
H27A	0.205654	0.053260	−0.032966	0.135*
H27B	0.216401	0.129506	0.004932	0.135*
H27C	0.207939	0.162113	−0.044856	0.135*
C28	0.16981 (17)	0.5161 (3)	0.00845 (13)	0.0427 (10)
C29	0.10708 (15)	0.6224 (3)	−0.04069 (13)	0.0423 (10)
C30	0.11309 (16)	0.7203 (3)	−0.03803 (14)	0.0461 (10)
C31	0.08544 (19)	0.7720 (3)	−0.07186 (16)	0.0614 (13)
H31A	0.088677	0.838300	−0.071667	0.074*
C32	0.0534 (2)	0.7290 (4)	−0.10564 (16)	0.0675 (14)
H32A	0.035772	0.765711	−0.128621	0.081*
C33	0.04705 (19)	0.6341 (4)	−0.10619 (15)	0.0669 (14)
H33A	0.024339	0.605667	−0.129292	0.080*
C34	0.07315 (17)	0.5786 (3)	−0.07361 (14)	0.0506 (11)
C35	0.14722 (19)	0.7643 (3)	−0.00035 (15)	0.0637 (13)
H35A	0.135167	0.742277	0.026925	0.096*
H35B	0.143655	0.832521	−0.002163	0.096*
H35C	0.185134	0.746762	−0.001199	0.096*
C36	0.0651 (2)	0.4748 (3)	−0.07404 (16)	0.0739 (15)
H36A	0.056710	0.453215	−0.104124	0.111*
H36B	0.035084	0.458960	−0.057484	0.111*
H36C	0.098180	0.444142	−0.060793	0.111*
C37	0.25862 (16)	0.5492 (3)	0.04894 (12)	0.0425 (10)
C38	0.29086 (16)	0.7164 (3)	0.06727 (15)	0.0479 (11)
C39	0.28553 (17)	0.7422 (3)	0.11051 (17)	0.0622 (13)
C40	0.2947 (2)	0.8368 (4)	0.1201 (2)	0.0900 (19)
H40A	0.291032	0.859020	0.148536	0.108*
C41	0.3090 (2)	0.8990 (4)	0.0890 (3)	0.094 (2)
H41A	0.314814	0.962978	0.096563	0.113*
C42	0.3151 (2)	0.8698 (4)	0.0476 (2)	0.0842 (18)
H42A	0.325212	0.913409	0.026827	0.101*
C43	0.30636 (17)	0.7762 (3)	0.03605 (17)	0.0598 (13)
C44	0.2726 (2)	0.6708 (4)	0.14287 (17)	0.0864 (17)
H44A	0.237639	0.641838	0.133016	0.130*
H44B	0.270815	0.701042	0.171093	0.130*
H44C	0.300807	0.622669	0.145769	0.130*
C45	0.3144 (2)	0.7401 (4)	−0.00862 (17)	0.0819 (16)
H45A	0.320106	0.792980	−0.027726	0.123*
H45B	0.282256	0.705059	−0.020659	0.123*
H45C	0.346027	0.698808	−0.006455	0.123*
Fe2	0.48319 (2)	0.29471 (4)	0.23064 (2)	0.03793 (16)
Fe3	0.57102 (2)	0.21657 (4)	0.22556 (2)	0.03666 (15)
N6	0.37587 (14)	0.1993 (2)	0.20430 (10)	0.0464 (9)
N7	0.44465 (14)	0.3945 (2)	0.30715 (11)	0.0488 (9)
N8	0.45217 (14)	0.4578 (2)	0.17140 (12)	0.0513 (9)
N9	0.48951 (13)	0.2150 (2)	0.14245 (11)	0.0449 (8)
N10	0.51659 (12)	0.1446 (2)	0.30016 (11)	0.0410 (8)
N11	0.57460 (13)	0.4306 (2)	0.24689 (10)	0.0418 (8)
N12	0.57532 (12)	0.0050 (3)	0.22404 (10)	0.0429 (8)
N13	0.66447 (12)	0.2235 (2)	0.29755 (10)	0.0418 (8)
N14	0.65374 (13)	0.2318 (2)	0.16143 (10)	0.0451 (9)
C46	0.41850 (17)	0.2319 (3)	0.21639 (12)	0.0412 (10)
C47	0.32775 (16)	0.1720 (3)	0.17897 (14)	0.0480 (11)
C48	0.31731 (16)	0.2094 (3)	0.13688 (14)	0.0493 (11)
C49	0.26981 (18)	0.1801 (3)	0.11257 (16)	0.0632 (13)
H49A	0.260780	0.204073	0.084023	0.076*
C50	0.2357 (2)	0.1173 (4)	0.1289 (2)	0.0765 (16)
H50A	0.204364	0.096081	0.111222	0.092*
C51	0.2466 (2)	0.0853 (3)	0.1705 (2)	0.0781 (17)
H51A	0.221760	0.043329	0.181367	0.094*
C52	0.29269 (18)	0.1117 (3)	0.19757 (17)	0.0595 (13)
C53	0.35431 (17)	0.2801 (3)	0.12026 (14)	0.0592 (13)
H53A	0.358936	0.333099	0.140453	0.089*
H53B	0.338660	0.302274	0.091572	0.089*
H53C	0.389532	0.251188	0.117877	0.089*
C54	0.3044 (2)	0.0807 (4)	0.24386 (18)	0.0861 (17)
H54A	0.270476	0.075600	0.256864	0.129*
H54B	0.328062	0.126488	0.260137	0.129*
H54C	0.322395	0.019533	0.244893	0.129*
C55	0.46174 (16)	0.3540 (3)	0.27856 (14)	0.0436 (10)
C56	0.41949 (19)	0.4209 (3)	0.34382 (14)	0.0529 (12)
C57	0.3740 (2)	0.3703 (4)	0.35267 (16)	0.0699 (15)
C58	0.3514 (2)	0.3932 (6)	0.3898 (2)	0.096 (2)
H58A	0.320550	0.360233	0.397044	0.116*
C59	0.3726 (3)	0.4613 (6)	0.4155 (2)	0.105 (2)
H59A	0.356554	0.473225	0.441313	0.126*
C60	0.4153 (3)	0.5152 (4)	0.40802 (19)	0.089 (2)
H60A	0.427635	0.564951	0.427021	0.107*
C61	0.4415 (2)	0.4934 (4)	0.36932 (18)	0.0751 (15)
C62	0.3520 (2)	0.2922 (4)	0.32309 (18)	0.0885 (17)
H62A	0.343778	0.316192	0.293399	0.133*
H62B	0.318904	0.267540	0.333198	0.133*
H62C	0.378916	0.242109	0.323433	0.133*
C63	0.4892 (3)	0.5446 (4)	0.3580 (2)	0.106 (2)
H63A	0.497263	0.596451	0.378483	0.160*
H63B	0.481753	0.569510	0.328408	0.160*
H63C	0.520204	0.502119	0.359595	0.160*
C64	0.46387 (15)	0.3933 (3)	0.19426 (13)	0.0421 (10)
C65	0.44089 (15)	0.5475 (3)	0.15406 (15)	0.0485 (11)
C66	0.42878 (16)	0.5576 (3)	0.10934 (15)	0.0543 (12)
C67	0.41855 (17)	0.6481 (4)	0.09363 (18)	0.0696 (15)
H67A	0.409979	0.658124	0.063270	0.083*
C68	0.42074 (19)	0.7228 (4)	0.1215 (2)	0.0756 (16)
H68A	0.413849	0.783834	0.110052	0.091*
C69	0.43256 (19)	0.7118 (3)	0.1655 (2)	0.0702 (14)
H69A	0.433379	0.764863	0.184082	0.084*
C70	0.44349 (17)	0.6225 (3)	0.18319 (16)	0.0570 (12)
C71	0.4263 (2)	0.4754 (4)	0.07893 (15)	0.0806 (16)
H71A	0.441062	0.493357	0.052122	0.121*
H71B	0.388631	0.455455	0.071971	0.121*
H71C	0.447602	0.423615	0.092856	0.121*
C72	0.4572 (2)	0.6066 (3)	0.23141 (15)	0.0721 (14)
H72A	0.459957	0.666999	0.246485	0.108*
H72B	0.491818	0.573458	0.236741	0.108*
H72C	0.428772	0.568871	0.242300	0.108*
C73	0.50909 (15)	0.2299 (3)	0.18069 (12)	0.0380 (9)
C74	0.50691 (16)	0.1606 (3)	0.10838 (13)	0.0442 (10)
C75	0.53932 (17)	0.2004 (3)	0.07920 (13)	0.0494 (11)
C76	0.55468 (19)	0.1432 (4)	0.04648 (15)	0.0627 (13)
H76A	0.576890	0.168436	0.026375	0.075*
C77	0.5387 (2)	0.0513 (4)	0.04234 (16)	0.0701 (14)
H77A	0.551050	0.012933	0.020459	0.084*
C78	0.50454 (19)	0.0150 (3)	0.07014 (15)	0.0609 (13)
H78A	0.492598	−0.047955	0.066515	0.073*
C79	0.48717 (17)	0.0688 (3)	0.10344 (14)	0.0492 (11)
C80	0.55509 (19)	0.3018 (3)	0.08107 (14)	0.0631 (13)
H80A	0.594497	0.307093	0.082549	0.095*
H80B	0.542865	0.330641	0.106940	0.095*
H80C	0.538218	0.333775	0.054960	0.095*
C81	0.44740 (18)	0.0334 (3)	0.13308 (16)	0.0645 (13)
H81A	0.436754	−0.030871	0.124927	0.097*
H81B	0.415330	0.073652	0.130247	0.097*
H81C	0.464362	0.034382	0.163272	0.097*
C82	0.51861 (15)	0.1951 (3)	0.26791 (13)	0.0392 (10)
C83	0.47746 (15)	0.1323 (3)	0.32913 (13)	0.0407 (10)
C84	0.44111 (17)	0.0582 (3)	0.32149 (14)	0.0511 (11)
C85	0.40438 (19)	0.0423 (4)	0.35142 (18)	0.0678 (14)
H85A	0.378699	−0.006804	0.346257	0.081*
C86	0.4045 (2)	0.0962 (4)	0.38833 (17)	0.0716 (15)
H86A	0.379091	0.084753	0.408354	0.086*
C87	0.44209 (19)	0.1669 (4)	0.39578 (15)	0.0606 (13)
H87A	0.442713	0.203257	0.421546	0.073*
C88	0.47908 (17)	0.1867 (3)	0.36669 (13)	0.0471 (11)
C89	0.44298 (19)	−0.0044 (3)	0.28213 (15)	0.0662 (13)
H89A	0.415480	−0.053418	0.282190	0.099*
H89B	0.478823	−0.033182	0.283187	0.099*
H89C	0.435846	0.033106	0.255558	0.099*
C90	0.52158 (18)	0.2613 (3)	0.37707 (14)	0.0571 (12)
H90A	0.505490	0.315231	0.390309	0.086*
H90B	0.535707	0.280928	0.350237	0.086*
H90C	0.551136	0.236064	0.397418	0.086*
C91	0.55543 (16)	0.3523 (3)	0.23772 (12)	0.0407 (10)
C92	0.62725 (15)	0.4684 (3)	0.24936 (13)	0.0387 (10)
C93	0.65795 (17)	0.4774 (3)	0.29009 (13)	0.0435 (10)
C94	0.70859 (18)	0.5188 (3)	0.29143 (15)	0.0548 (12)
H94A	0.730385	0.525246	0.318559	0.066*
C95	0.72785 (18)	0.5510 (3)	0.25394 (17)	0.0586 (13)
H95A	0.763051	0.577369	0.255498	0.070*
C96	0.69658 (18)	0.5452 (3)	0.21466 (15)	0.0548 (12)
H96A	0.709858	0.569395	0.189345	0.066*
C97	0.64535 (17)	0.5041 (3)	0.21135 (14)	0.0461 (11)
C98	0.63644 (18)	0.4466 (3)	0.33134 (14)	0.0623 (13)
H98A	0.666245	0.443052	0.354920	0.093*
H98B	0.619572	0.384785	0.326920	0.093*
H98C	0.609520	0.491798	0.339018	0.093*
C99	0.60969 (18)	0.4994 (3)	0.16868 (13)	0.0589 (12)
H99A	0.625660	0.536929	0.146932	0.088*
H99B	0.573795	0.524075	0.172435	0.088*
H99C	0.606390	0.434211	0.158888	0.088*
C100	0.57287 (15)	0.0881 (3)	0.22227 (12)	0.0401 (10)
C101	0.58373 (16)	−0.0894 (3)	0.23737 (14)	0.0440 (10)
C102	0.60646 (16)	−0.1047 (3)	0.28053 (14)	0.0498 (11)
C103	0.61455 (19)	−0.1973 (3)	0.29358 (16)	0.0615 (13)
H10I	0.630117	−0.210193	0.322457	0.074*
C104	0.6005 (2)	−0.2711 (3)	0.26565 (19)	0.0696 (14)
H10J	0.605780	−0.333778	0.275521	0.084*
C105	0.57881 (19)	−0.2533 (3)	0.22317 (18)	0.0641 (13)
H10K	0.569599	−0.304400	0.204103	0.077*
C106	0.57010 (17)	−0.1616 (3)	0.20767 (15)	0.0497 (11)
C107	0.62318 (17)	−0.0248 (3)	0.31054 (13)	0.0560 (12)
H10A	0.634405	−0.049012	0.339822	0.084*
H10B	0.592630	0.018109	0.311445	0.084*
H10C	0.653424	0.008661	0.299956	0.084*
C108	0.54868 (18)	−0.1427 (3)	0.16158 (14)	0.0613 (13)
H10D	0.545873	−0.201659	0.145285	0.092*
H10E	0.573227	−0.100140	0.148636	0.092*
H10F	0.512845	−0.113831	0.160480	0.092*
C109	0.62735 (16)	0.2221 (2)	0.27036 (12)	0.0362 (9)
C110	0.71351 (15)	0.2357 (3)	0.32387 (13)	0.0414 (10)
C111	0.71744 (16)	0.2082 (3)	0.36749 (13)	0.0460 (10)
C112	0.76614 (17)	0.2209 (3)	0.39254 (14)	0.0585 (12)
H11G	0.770084	0.201568	0.422107	0.070*
C113	0.80947 (18)	0.2612 (3)	0.37547 (16)	0.0637 (13)
H11H	0.842658	0.270596	0.393386	0.076*
C114	0.80446 (17)	0.2878 (3)	0.33233 (15)	0.0553 (12)
H11I	0.834599	0.314846	0.320771	0.066*
C115	0.75648 (16)	0.2760 (3)	0.30557 (13)	0.0426 (10)
C116	0.66989 (18)	0.1664 (4)	0.38705 (14)	0.0693 (14)
H11A	0.649506	0.125409	0.365677	0.104*
H11B	0.646300	0.216766	0.395198	0.104*
H11C	0.683072	0.129966	0.412956	0.104*
C117	0.75213 (17)	0.3015 (3)	0.25807 (13)	0.0521 (11)
H11D	0.783074	0.340481	0.252724	0.078*
H11E	0.718548	0.336351	0.250040	0.078*
H11F	0.751935	0.244344	0.240556	0.078*
C118	0.61970 (15)	0.2327 (3)	0.18491 (12)	0.0363 (9)
C119	0.69374 (16)	0.2018 (3)	0.13607 (12)	0.0436 (10)
C120	0.73373 (17)	0.2659 (3)	0.12729 (13)	0.0495 (11)
C121	0.77412 (18)	0.2317 (4)	0.10388 (14)	0.0611 (13)
H12G	0.802780	0.272001	0.098111	0.073*
C122	0.7735 (2)	0.1404 (4)	0.08887 (15)	0.0663 (14)
H12H	0.801121	0.119403	0.072490	0.080*
C123	0.73283 (19)	0.0796 (3)	0.09752 (14)	0.0586 (12)
H12I	0.732875	0.017105	0.087044	0.070*
C124	0.69179 (16)	0.1090 (3)	0.12146 (13)	0.0473 (11)
C125	0.73311 (19)	0.3655 (3)	0.14131 (15)	0.0636 (13)
H12A	0.761435	0.400123	0.128617	0.095*
H12B	0.739699	0.368867	0.173102	0.095*
H12C	0.697791	0.393138	0.131430	0.095*
C126	0.64974 (17)	0.0411 (3)	0.13299 (14)	0.0575 (12)
H12D	0.651205	−0.015825	0.115510	0.086*
H12E	0.613844	0.069641	0.127071	0.086*
H12F	0.656689	0.025192	0.163933	0.086*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.0395 (3)	0.0383 (3)	0.0386 (3)	0.0002 (3)	0.0059 (3)	−0.0026 (3)
N1	0.044 (2)	0.053 (2)	0.044 (2)	0.0076 (19)	0.0041 (17)	−0.0067 (17)
N2	0.066 (3)	0.054 (2)	0.046 (2)	0.0042 (19)	0.0147 (19)	0.0036 (19)
N3	0.052 (2)	0.046 (2)	0.054 (2)	−0.002 (2)	0.0087 (18)	−0.0046 (18)
N4	0.049 (2)	0.047 (2)	0.063 (2)	−0.0060 (19)	0.0005 (19)	0.000 (2)
N5	0.041 (2)	0.052 (2)	0.053 (2)	−0.0014 (19)	0.0005 (17)	−0.0074 (19)
C1	0.045 (3)	0.040 (3)	0.041 (2)	−0.007 (2)	0.000 (2)	−0.002 (2)
C2	0.041 (3)	0.061 (3)	0.035 (2)	−0.001 (2)	0.004 (2)	−0.010 (2)
C3	0.055 (3)	0.066 (3)	0.054 (3)	0.019 (3)	0.012 (2)	−0.012 (2)
C4	0.060 (3)	0.093 (4)	0.086 (4)	0.020 (3)	0.011 (3)	−0.018 (3)
C5	0.054 (3)	0.122 (6)	0.096 (5)	0.003 (4)	0.028 (3)	−0.030 (4)
C6	0.081 (4)	0.099 (5)	0.061 (3)	−0.031 (4)	0.024 (3)	0.002 (3)
C7	0.058 (3)	0.067 (3)	0.040 (3)	−0.009 (3)	0.010 (2)	−0.005 (2)
C8	0.096 (4)	0.061 (4)	0.096 (4)	0.022 (3)	0.024 (3)	0.005 (3)
C9	0.121 (5)	0.065 (4)	0.067 (4)	−0.003 (3)	0.023 (3)	0.015 (3)
C10	0.042 (2)	0.045 (3)	0.044 (3)	0.006 (2)	0.004 (2)	−0.006 (2)
C11	0.066 (3)	0.050 (3)	0.043 (3)	0.015 (2)	0.020 (2)	0.007 (2)
C12	0.066 (3)	0.058 (3)	0.065 (3)	0.006 (3)	0.027 (3)	0.011 (3)
C13	0.072 (4)	0.097 (4)	0.080 (4)	0.006 (3)	0.028 (3)	0.032 (3)
C14	0.079 (4)	0.119 (5)	0.081 (4)	0.015 (4)	0.032 (4)	0.047 (4)
C15	0.086 (4)	0.099 (4)	0.052 (3)	0.023 (3)	0.018 (3)	0.024 (3)
C16	0.065 (3)	0.059 (3)	0.053 (3)	0.020 (3)	0.022 (3)	0.008 (2)
C17	0.078 (4)	0.076 (4)	0.075 (4)	−0.002 (3)	0.014 (3)	0.002 (3)
C18	0.073 (3)	0.067 (3)	0.058 (3)	0.012 (3)	0.016 (3)	0.001 (2)
C19	0.042 (2)	0.038 (3)	0.043 (2)	0.002 (2)	0.010 (2)	0.001 (2)
C20	0.054 (3)	0.043 (3)	0.043 (2)	−0.017 (2)	0.004 (2)	0.003 (2)
C21	0.060 (3)	0.078 (4)	0.042 (3)	−0.007 (3)	0.003 (2)	0.016 (3)
C22	0.068 (4)	0.109 (5)	0.053 (3)	−0.037 (4)	−0.005 (3)	0.027 (3)
C23	0.127 (6)	0.103 (5)	0.061 (4)	−0.072 (5)	−0.014 (4)	0.018 (4)
C24	0.131 (6)	0.059 (4)	0.073 (4)	−0.037 (4)	0.012 (4)	−0.004 (3)
C25	0.090 (4)	0.047 (3)	0.052 (3)	−0.021 (3)	0.015 (3)	0.000 (2)
C26	0.062 (3)	0.115 (5)	0.084 (4)	0.012 (3)	0.022 (3)	0.024 (4)
C27	0.101 (5)	0.058 (3)	0.118 (5)	0.013 (3)	0.043 (4)	−0.017 (3)
C28	0.046 (3)	0.037 (2)	0.044 (2)	−0.003 (2)	0.001 (2)	0.000 (2)
C29	0.039 (2)	0.044 (3)	0.045 (3)	0.005 (2)	0.010 (2)	0.001 (2)
C30	0.037 (2)	0.048 (3)	0.055 (3)	0.000 (2)	0.014 (2)	0.000 (2)
C31	0.063 (3)	0.048 (3)	0.075 (3)	0.011 (2)	0.017 (3)	0.012 (3)
C32	0.070 (3)	0.072 (4)	0.058 (3)	0.019 (3)	−0.003 (3)	0.005 (3)
C33	0.063 (3)	0.075 (4)	0.060 (3)	0.005 (3)	−0.005 (3)	−0.012 (3)
C34	0.046 (3)	0.049 (3)	0.056 (3)	0.005 (2)	0.002 (2)	−0.006 (2)
C35	0.072 (3)	0.050 (3)	0.069 (3)	−0.004 (3)	0.008 (3)	−0.003 (2)
C36	0.078 (4)	0.061 (3)	0.081 (4)	−0.004 (3)	−0.001 (3)	−0.018 (3)
C37	0.037 (2)	0.052 (3)	0.039 (2)	0.004 (2)	0.0047 (19)	−0.006 (2)
C38	0.035 (2)	0.040 (3)	0.066 (3)	−0.002 (2)	−0.005 (2)	−0.004 (2)
C39	0.040 (3)	0.061 (3)	0.087 (4)	−0.007 (2)	0.009 (3)	−0.032 (3)
C40	0.067 (4)	0.079 (4)	0.125 (5)	−0.012 (3)	0.018 (4)	−0.054 (4)
C41	0.053 (3)	0.046 (4)	0.180 (7)	−0.010 (3)	0.003 (4)	−0.030 (4)
C42	0.059 (4)	0.051 (4)	0.140 (6)	0.002 (3)	−0.001 (4)	0.011 (4)
C43	0.043 (3)	0.051 (3)	0.081 (4)	0.000 (2)	−0.010 (2)	0.003 (3)
C44	0.089 (4)	0.107 (5)	0.067 (4)	−0.016 (4)	0.027 (3)	−0.021 (3)
C45	0.080 (4)	0.090 (4)	0.073 (4)	−0.012 (3)	−0.001 (3)	0.028 (3)
Fe2	0.0358 (3)	0.0380 (3)	0.0397 (3)	0.0001 (3)	0.0031 (2)	−0.0019 (3)
Fe3	0.0334 (3)	0.0406 (3)	0.0358 (3)	−0.0028 (3)	0.0032 (2)	−0.0029 (3)
N6	0.041 (2)	0.049 (2)	0.048 (2)	−0.0037 (18)	0.0006 (17)	−0.0008 (17)
N7	0.054 (2)	0.044 (2)	0.048 (2)	0.0021 (18)	0.0078 (19)	−0.0066 (18)
N8	0.049 (2)	0.045 (2)	0.059 (2)	0.0017 (18)	0.0007 (18)	0.0026 (19)
N9	0.042 (2)	0.048 (2)	0.043 (2)	0.0035 (17)	0.0003 (17)	−0.0042 (17)
N10	0.044 (2)	0.039 (2)	0.041 (2)	−0.0024 (16)	0.0093 (16)	0.0019 (17)
N11	0.043 (2)	0.036 (2)	0.045 (2)	−0.0060 (17)	0.0034 (16)	−0.0077 (16)
N12	0.038 (2)	0.045 (2)	0.047 (2)	0.0027 (18)	0.0098 (16)	−0.0014 (18)
N13	0.0319 (19)	0.045 (2)	0.047 (2)	0.0000 (16)	−0.0003 (17)	0.0031 (16)
N14	0.039 (2)	0.056 (2)	0.041 (2)	−0.0039 (18)	0.0067 (17)	−0.0004 (17)
C46	0.043 (3)	0.040 (3)	0.040 (2)	0.003 (2)	0.007 (2)	0.0040 (19)
C47	0.033 (2)	0.044 (3)	0.065 (3)	0.000 (2)	−0.004 (2)	−0.011 (2)
C48	0.041 (2)	0.052 (3)	0.054 (3)	0.010 (2)	−0.001 (2)	−0.010 (2)
C49	0.047 (3)	0.066 (3)	0.073 (3)	0.007 (3)	−0.009 (3)	−0.018 (3)
C50	0.050 (3)	0.066 (4)	0.107 (5)	−0.001 (3)	−0.018 (3)	−0.030 (3)
C51	0.050 (3)	0.048 (3)	0.135 (6)	−0.008 (2)	0.003 (3)	−0.018 (3)
C52	0.049 (3)	0.042 (3)	0.087 (4)	−0.004 (2)	0.007 (3)	−0.003 (3)
C53	0.051 (3)	0.076 (3)	0.049 (3)	0.009 (3)	−0.003 (2)	0.007 (2)
C54	0.072 (4)	0.078 (4)	0.110 (5)	−0.016 (3)	0.016 (3)	0.033 (3)
C55	0.038 (2)	0.046 (3)	0.046 (3)	0.001 (2)	0.003 (2)	−0.001 (2)
C56	0.056 (3)	0.059 (3)	0.043 (3)	0.020 (2)	0.006 (2)	−0.006 (2)
C57	0.053 (3)	0.107 (4)	0.053 (3)	0.034 (3)	0.020 (3)	0.027 (3)
C58	0.072 (4)	0.149 (6)	0.072 (4)	0.045 (4)	0.021 (4)	0.036 (4)
C59	0.108 (6)	0.129 (7)	0.075 (5)	0.072 (5)	0.001 (4)	−0.001 (5)
C60	0.126 (6)	0.073 (4)	0.060 (4)	0.045 (4)	−0.029 (4)	−0.022 (3)
C61	0.095 (4)	0.056 (3)	0.069 (4)	0.022 (3)	−0.012 (3)	−0.013 (3)
C62	0.064 (4)	0.108 (5)	0.090 (4)	−0.010 (3)	−0.007 (3)	0.021 (4)
C63	0.134 (6)	0.058 (4)	0.117 (5)	−0.005 (4)	−0.029 (4)	−0.014 (3)
C64	0.037 (2)	0.047 (3)	0.043 (3)	−0.001 (2)	0.0038 (19)	−0.007 (2)
C65	0.034 (2)	0.040 (3)	0.069 (3)	0.001 (2)	−0.001 (2)	0.011 (2)
C66	0.039 (3)	0.060 (3)	0.062 (3)	−0.001 (2)	−0.003 (2)	0.020 (3)
C67	0.044 (3)	0.073 (4)	0.089 (4)	−0.008 (3)	−0.006 (3)	0.029 (3)
C68	0.052 (3)	0.059 (4)	0.114 (5)	0.006 (3)	0.000 (3)	0.031 (4)
C69	0.058 (3)	0.047 (3)	0.108 (5)	0.002 (3)	0.020 (3)	0.005 (3)
C70	0.044 (3)	0.049 (3)	0.080 (4)	0.002 (2)	0.014 (2)	0.005 (3)
C71	0.095 (4)	0.086 (4)	0.057 (3)	−0.004 (3)	−0.010 (3)	0.009 (3)
C72	0.081 (4)	0.063 (3)	0.074 (4)	−0.004 (3)	0.020 (3)	−0.015 (3)
C73	0.042 (2)	0.036 (2)	0.036 (2)	−0.0059 (19)	0.0052 (19)	−0.0001 (18)
C74	0.039 (2)	0.048 (3)	0.044 (3)	0.008 (2)	−0.003 (2)	−0.009 (2)
C75	0.049 (3)	0.057 (3)	0.042 (3)	0.008 (2)	0.001 (2)	−0.003 (2)
C76	0.068 (3)	0.071 (4)	0.049 (3)	0.004 (3)	0.008 (2)	−0.004 (3)
C77	0.079 (4)	0.078 (4)	0.054 (3)	0.015 (3)	0.009 (3)	−0.019 (3)
C78	0.066 (3)	0.055 (3)	0.058 (3)	0.008 (3)	−0.005 (3)	−0.021 (3)
C79	0.045 (3)	0.051 (3)	0.049 (3)	0.000 (2)	−0.004 (2)	−0.009 (2)
C80	0.075 (3)	0.063 (3)	0.051 (3)	0.000 (3)	0.008 (2)	0.003 (2)
C81	0.054 (3)	0.051 (3)	0.087 (4)	−0.005 (2)	0.001 (3)	−0.014 (3)
C82	0.036 (2)	0.041 (2)	0.041 (2)	−0.0072 (19)	0.0066 (18)	−0.010 (2)
C83	0.037 (2)	0.042 (3)	0.043 (3)	0.007 (2)	0.0068 (19)	0.010 (2)
C84	0.053 (3)	0.047 (3)	0.055 (3)	0.002 (2)	0.010 (2)	0.010 (2)
C85	0.054 (3)	0.068 (4)	0.085 (4)	−0.007 (3)	0.020 (3)	0.021 (3)
C86	0.060 (3)	0.097 (4)	0.063 (4)	0.008 (3)	0.028 (3)	0.026 (3)
C87	0.055 (3)	0.079 (4)	0.049 (3)	0.019 (3)	0.012 (2)	0.005 (3)
C88	0.045 (3)	0.053 (3)	0.044 (3)	0.011 (2)	0.011 (2)	0.010 (2)
C89	0.067 (3)	0.054 (3)	0.077 (4)	−0.014 (3)	0.007 (3)	−0.003 (3)
C90	0.059 (3)	0.061 (3)	0.051 (3)	0.005 (2)	0.002 (2)	−0.006 (2)
C91	0.042 (2)	0.044 (3)	0.035 (2)	0.006 (2)	−0.0009 (18)	0.006 (2)
C92	0.041 (2)	0.028 (2)	0.047 (3)	−0.0021 (18)	0.005 (2)	−0.0067 (19)
C93	0.051 (3)	0.034 (2)	0.046 (3)	−0.003 (2)	0.009 (2)	−0.0053 (19)
C94	0.051 (3)	0.055 (3)	0.056 (3)	−0.003 (2)	−0.003 (2)	−0.012 (2)
C95	0.045 (3)	0.044 (3)	0.086 (4)	−0.010 (2)	0.002 (3)	−0.011 (3)
C96	0.058 (3)	0.039 (3)	0.070 (3)	−0.007 (2)	0.017 (3)	−0.001 (2)
C97	0.050 (3)	0.034 (2)	0.054 (3)	−0.002 (2)	0.006 (2)	−0.009 (2)
C98	0.061 (3)	0.067 (3)	0.057 (3)	−0.003 (3)	0.002 (2)	−0.006 (3)
C99	0.069 (3)	0.055 (3)	0.052 (3)	−0.001 (2)	0.002 (2)	0.001 (2)
C100	0.033 (2)	0.057 (3)	0.030 (2)	0.003 (2)	0.0035 (17)	−0.001 (2)
C101	0.041 (2)	0.038 (3)	0.054 (3)	0.009 (2)	0.011 (2)	0.001 (2)
C102	0.048 (3)	0.043 (3)	0.061 (3)	0.010 (2)	0.017 (2)	0.006 (2)
C103	0.063 (3)	0.064 (3)	0.059 (3)	0.010 (3)	0.014 (2)	0.005 (3)
C104	0.075 (4)	0.050 (3)	0.087 (4)	0.018 (3)	0.025 (3)	0.013 (3)
C105	0.063 (3)	0.045 (3)	0.086 (4)	0.003 (2)	0.020 (3)	−0.013 (3)
C106	0.047 (3)	0.037 (3)	0.067 (3)	0.001 (2)	0.011 (2)	−0.005 (2)
C107	0.057 (3)	0.059 (3)	0.052 (3)	0.009 (2)	0.005 (2)	−0.004 (2)
C108	0.056 (3)	0.058 (3)	0.069 (3)	−0.002 (2)	0.003 (2)	−0.011 (2)
C109	0.040 (2)	0.032 (2)	0.037 (2)	−0.0012 (19)	0.0090 (19)	0.0014 (18)
C110	0.036 (2)	0.045 (3)	0.042 (3)	0.002 (2)	0.000 (2)	−0.0039 (19)
C111	0.037 (2)	0.054 (3)	0.045 (3)	0.007 (2)	−0.001 (2)	0.000 (2)
C112	0.047 (3)	0.081 (4)	0.045 (3)	0.004 (3)	−0.005 (2)	−0.001 (2)
C113	0.041 (3)	0.083 (4)	0.063 (3)	0.001 (3)	−0.011 (2)	−0.002 (3)
C114	0.039 (3)	0.061 (3)	0.065 (3)	−0.004 (2)	0.004 (2)	−0.002 (3)
C115	0.041 (2)	0.038 (2)	0.049 (3)	0.004 (2)	0.006 (2)	−0.003 (2)
C116	0.058 (3)	0.096 (4)	0.053 (3)	−0.017 (3)	0.007 (2)	0.008 (3)
C117	0.057 (3)	0.051 (3)	0.050 (3)	0.000 (2)	0.013 (2)	0.005 (2)
C118	0.032 (2)	0.034 (2)	0.041 (2)	−0.0016 (18)	−0.0011 (19)	0.0041 (18)
C119	0.038 (2)	0.063 (3)	0.032 (2)	0.008 (2)	0.0093 (18)	0.002 (2)
C120	0.040 (2)	0.071 (3)	0.038 (2)	−0.003 (2)	0.007 (2)	0.000 (2)
C121	0.050 (3)	0.082 (4)	0.054 (3)	−0.001 (3)	0.017 (2)	0.009 (3)
C122	0.058 (3)	0.088 (4)	0.058 (3)	0.018 (3)	0.028 (3)	0.011 (3)
C123	0.062 (3)	0.066 (3)	0.050 (3)	0.012 (3)	0.016 (2)	0.004 (2)
C124	0.043 (3)	0.060 (3)	0.039 (2)	0.009 (2)	0.007 (2)	0.010 (2)
C125	0.066 (3)	0.064 (3)	0.061 (3)	−0.015 (3)	0.010 (2)	−0.001 (3)
C126	0.061 (3)	0.059 (3)	0.054 (3)	0.006 (2)	0.013 (2)	0.002 (2)

Geometric parameters (Å, º)

Fe1—C28	1.805 (4)	C53—H53A	0.9800
Fe1—C1	1.816 (4)	C53—H53B	0.9800
Fe1—C19	1.819 (4)	C53—H53C	0.9800
Fe1—C37	1.821 (5)	C54—H54A	0.9800
Fe1—C10	1.829 (4)	C54—H54B	0.9800
N1—C1	1.196 (5)	C54—H54C	0.9800
N1—C2	1.396 (5)	C56—C61	1.376 (6)
N2—C10	1.183 (5)	C56—C57	1.397 (6)
N2—C11	1.414 (5)	C57—C58	1.377 (7)
N3—C19	1.177 (5)	C57—C62	1.505 (7)
N3—C20	1.391 (5)	C58—C59	1.327 (9)
N4—C28	1.192 (5)	C58—H58A	0.9500
N4—C29	1.404 (5)	C59—C60	1.353 (9)
N5—C37	1.178 (5)	C59—H59A	0.9500
N5—C38	1.406 (5)	C60—C61	1.462 (8)
C2—C7	1.380 (6)	C60—H60A	0.9500
C2—C3	1.398 (6)	C61—C63	1.471 (8)
C3—C4	1.391 (6)	C62—H62A	0.9800
C3—C8	1.506 (6)	C62—H62B	0.9800
C4—C5	1.361 (7)	C62—H62C	0.9800
C4—H4A	0.9500	C63—H63A	0.9800
C5—C6	1.364 (7)	C63—H63B	0.9800
C5—H5A	0.9500	C63—H63C	0.9800
C6—C7	1.384 (7)	C65—C66	1.390 (6)
C6—H6A	0.9500	C65—C70	1.397 (6)
C7—C9	1.514 (6)	C66—C67	1.395 (6)
C8—H8A	0.9800	C66—C71	1.502 (6)
C8—H8B	0.9800	C67—C68	1.369 (7)
C8—H8C	0.9800	C67—H67A	0.9500
C9—H9A	0.9800	C68—C69	1.367 (7)
C9—H9B	0.9800	C68—H68A	0.9500
C9—H9C	0.9800	C69—C70	1.403 (6)
C11—C16	1.383 (6)	C69—H69A	0.9500
C11—C12	1.404 (6)	C70—C72	1.509 (6)
C12—C13	1.386 (6)	C71—H71A	0.9800
C12—C17	1.499 (6)	C71—H71B	0.9800
C13—C14	1.379 (8)	C71—H71C	0.9800
C13—H13A	0.9500	C72—H72A	0.9800
C14—C15	1.368 (7)	C72—H72B	0.9800
C14—H14A	0.9500	C72—H72C	0.9800
C15—C16	1.405 (6)	C74—C75	1.400 (5)
C15—H15A	0.9500	C74—C79	1.403 (5)
C16—C18	1.512 (6)	C75—C76	1.389 (6)
C17—H17A	0.9800	C75—C80	1.499 (6)
C17—H17B	0.9800	C76—C77	1.374 (6)
C17—H17C	0.9800	C76—H76A	0.9500
C18—H18A	0.9800	C77—C78	1.378 (6)
C18—H18B	0.9800	C77—H77A	0.9500
C18—H18C	0.9800	C78—C79	1.394 (6)
C20—C21	1.393 (6)	C78—H78A	0.9500
C20—C25	1.413 (6)	C79—C81	1.513 (6)
C21—C22	1.395 (7)	C80—H80A	0.9800
C21—C26	1.470 (7)	C80—H80B	0.9800
C22—C23	1.396 (8)	C80—H80C	0.9800
C22—H22A	0.9500	C81—H81A	0.9800
C23—C24	1.346 (8)	C81—H81B	0.9800
C23—H23A	0.9500	C81—H81C	0.9800
C24—C25	1.378 (7)	C83—C84	1.395 (5)
C24—H24A	0.9500	C83—C88	1.396 (5)
C25—C27	1.496 (7)	C84—C85	1.394 (6)
C26—H26A	0.9800	C84—C89	1.516 (6)
C26—H26B	0.9800	C85—C86	1.377 (7)
C26—H26C	0.9800	C85—H85A	0.9500
C27—H27A	0.9800	C86—C87	1.379 (6)
C27—H27B	0.9800	C86—H86A	0.9500
C27—H27C	0.9800	C87—C88	1.390 (6)
C29—C34	1.394 (5)	C87—H87A	0.9500
C29—C30	1.407 (5)	C88—C90	1.509 (6)
C30—C31	1.397 (6)	C89—H89A	0.9800
C30—C35	1.499 (6)	C89—H89B	0.9800
C31—C32	1.383 (6)	C89—H89C	0.9800
C31—H31A	0.9500	C90—H90A	0.9800
C32—C33	1.364 (6)	C90—H90B	0.9800
C32—H32A	0.9500	C90—H90C	0.9800
C33—C34	1.384 (6)	C92—C93	1.402 (5)
C33—H33A	0.9500	C92—C97	1.403 (5)
C34—C36	1.497 (6)	C93—C94	1.390 (5)
C35—H35A	0.9800	C93—C98	1.506 (6)
C35—H35B	0.9800	C94—C95	1.385 (6)
C35—H35C	0.9800	C94—H94A	0.9500
C36—H36A	0.9800	C95—C96	1.368 (6)
C36—H36B	0.9800	C95—H95A	0.9500
C36—H36C	0.9800	C96—C97	1.397 (6)
C38—C43	1.378 (6)	C96—H96A	0.9500
C38—C39	1.410 (6)	C97—C99	1.505 (5)
C39—C40	1.396 (7)	C98—H98A	0.9800
C39—C44	1.490 (7)	C98—H98B	0.9800
C40—C41	1.385 (8)	C98—H98C	0.9800
C40—H40A	0.9500	C99—H99A	0.9800
C41—C42	1.373 (8)	C99—H99B	0.9800
C41—H41A	0.9500	C99—H99C	0.9800
C42—C43	1.396 (7)	C101—C106	1.398 (5)
C42—H42A	0.9500	C101—C102	1.406 (6)
C43—C45	1.511 (7)	C102—C103	1.391 (6)
C44—H44A	0.9800	C102—C107	1.500 (6)
C44—H44B	0.9800	C103—C104	1.382 (6)
C44—H44C	0.9800	C103—H10I	0.9500
C45—H45A	0.9800	C104—C105	1.386 (6)
C45—H45B	0.9800	C104—H10J	0.9500
C45—H45C	0.9800	C105—C106	1.403 (6)
Fe2—C64	1.832 (5)	C105—H10K	0.9500
Fe2—C55	1.840 (4)	C106—C108	1.489 (6)
Fe2—C46	1.852 (4)	C107—H10A	0.9800
Fe2—C91	1.967 (4)	C107—H10B	0.9800
Fe2—C73	1.974 (4)	C107—H10C	0.9800
Fe2—C82	1.974 (4)	C108—H10D	0.9800
Fe2—Fe3	2.4764 (8)	C108—H10E	0.9800
Fe3—C100	1.838 (5)	C108—H10F	0.9800
Fe3—C109	1.856 (4)	C110—C115	1.392 (5)
Fe3—C118	1.860 (4)	C110—C111	1.399 (5)
Fe3—C73	1.962 (4)	C111—C112	1.374 (5)
Fe3—C82	1.978 (4)	C111—C116	1.514 (6)
Fe3—C91	2.022 (4)	C112—C113	1.381 (6)
N6—C46	1.180 (5)	C112—H11G	0.9500
N6—C47	1.409 (5)	C113—C114	1.380 (6)
N7—C55	1.178 (5)	C113—H11H	0.9500
N7—C56	1.410 (5)	C114—C115	1.383 (5)
N8—C64	1.178 (5)	C114—H11I	0.9500
N8—C65	1.404 (5)	C115—C117	1.507 (5)
N9—C73	1.245 (4)	C116—H11A	0.9800
N9—C74	1.418 (5)	C116—H11B	0.9800
N10—C82	1.237 (4)	C116—H11C	0.9800
N10—C83	1.410 (5)	C117—H11D	0.9800
N11—C91	1.235 (4)	C117—H11E	0.9800
N11—C92	1.412 (5)	C117—H11F	0.9800
N12—C100	1.190 (5)	C119—C124	1.399 (6)
N12—C101	1.418 (5)	C119—C120	1.403 (6)
N13—C109	1.176 (4)	C120—C121	1.394 (6)
N13—C110	1.398 (5)	C120—C125	1.488 (6)
N14—C118	1.179 (4)	C121—C122	1.383 (6)
N14—C119	1.405 (5)	C121—H12G	0.9500
C47—C52	1.397 (6)	C122—C123	1.383 (6)
C47—C48	1.404 (6)	C122—H12H	0.9500
C48—C49	1.391 (6)	C123—C124	1.395 (5)
C48—C53	1.497 (6)	C123—H12I	0.9500
C49—C50	1.372 (7)	C124—C126	1.500 (6)
C49—H49A	0.9500	C125—H12A	0.9800
C50—C51	1.362 (7)	C125—H12B	0.9800
C50—H50A	0.9500	C125—H12C	0.9800
C51—C52	1.394 (6)	C126—H12D	0.9800
C51—H51A	0.9500	C126—H12E	0.9800
C52—C54	1.496 (7)	C126—H12F	0.9800
C28—Fe1—C1	128.78 (18)	C61—C56—C57	123.7 (5)
C28—Fe1—C19	88.02 (17)	C61—C56—N7	118.6 (5)
C1—Fe1—C19	90.78 (17)	C57—C56—N7	117.7 (4)
C28—Fe1—C37	85.38 (17)	C58—C57—C56	117.4 (6)
C1—Fe1—C37	92.23 (17)	C58—C57—C62	121.9 (6)
C19—Fe1—C37	173.24 (17)	C56—C57—C62	120.7 (4)
C28—Fe1—C10	119.54 (18)	C59—C58—C57	120.1 (7)
C1—Fe1—C10	111.66 (17)	C59—C58—H58A	120.0
C19—Fe1—C10	90.29 (17)	C57—C58—H58A	120.0
C37—Fe1—C10	94.22 (17)	C58—C59—C60	125.5 (7)
C1—N1—C2	162.9 (4)	C58—C59—H59A	117.2
C10—N2—C11	166.4 (4)	C60—C59—H59A	117.2
C19—N3—C20	178.7 (4)	C59—C60—C61	116.8 (6)
C28—N4—C29	158.6 (4)	C59—C60—H60A	121.6
C37—N5—C38	164.6 (4)	C61—C60—H60A	121.6
N1—C1—Fe1	175.5 (4)	C56—C61—C60	116.4 (6)
C7—C2—N1	118.1 (4)	C56—C61—C63	121.1 (5)
C7—C2—C3	122.8 (4)	C60—C61—C63	122.5 (5)
N1—C2—C3	119.1 (4)	C57—C62—H62A	109.5
C4—C3—C2	116.8 (5)	C57—C62—H62B	109.5
C4—C3—C8	120.6 (5)	H62A—C62—H62B	109.5
C2—C3—C8	122.6 (4)	C57—C62—H62C	109.5
C5—C4—C3	120.8 (5)	H62A—C62—H62C	109.5
C5—C4—H4A	119.6	H62B—C62—H62C	109.5
C3—C4—H4A	119.6	C61—C63—H63A	109.5
C4—C5—C6	121.2 (5)	C61—C63—H63B	109.5
C4—C5—H5A	119.4	H63A—C63—H63B	109.5
C6—C5—H5A	119.4	C61—C63—H63C	109.5
C5—C6—C7	120.6 (5)	H63A—C63—H63C	109.5
C5—C6—H6A	119.7	H63B—C63—H63C	109.5
C7—C6—H6A	119.7	N8—C64—Fe2	178.6 (4)
C2—C7—C6	117.7 (5)	C66—C65—C70	123.5 (4)
C2—C7—C9	120.9 (4)	C66—C65—N8	119.1 (4)
C6—C7—C9	121.3 (5)	C70—C65—N8	117.4 (4)
C3—C8—H8A	109.5	C65—C66—C67	117.0 (5)
C3—C8—H8B	109.5	C65—C66—C71	122.1 (4)
H8A—C8—H8B	109.5	C67—C66—C71	120.9 (4)
C3—C8—H8C	109.5	C68—C67—C66	120.6 (5)
H8A—C8—H8C	109.5	C68—C67—H67A	119.7
H8B—C8—H8C	109.5	C66—C67—H67A	119.7
C7—C9—H9A	109.5	C69—C68—C67	121.8 (5)
C7—C9—H9B	109.5	C69—C68—H68A	119.1
H9A—C9—H9B	109.5	C67—C68—H68A	119.1
C7—C9—H9C	109.5	C68—C69—C70	120.1 (5)
H9A—C9—H9C	109.5	C68—C69—H69A	119.9
H9B—C9—H9C	109.5	C70—C69—H69A	119.9
N2—C10—Fe1	176.5 (4)	C65—C70—C69	117.0 (5)
C16—C11—C12	124.1 (4)	C65—C70—C72	120.7 (4)
C16—C11—N2	118.3 (4)	C69—C70—C72	122.3 (5)
C12—C11—N2	117.6 (4)	C66—C71—H71A	109.5
C13—C12—C11	116.7 (5)	C66—C71—H71B	109.5
C13—C12—C17	121.4 (5)	H71A—C71—H71B	109.5
C11—C12—C17	121.9 (4)	C66—C71—H71C	109.5
C14—C13—C12	121.0 (5)	H71A—C71—H71C	109.5
C14—C13—H13A	119.5	H71B—C71—H71C	109.5
C12—C13—H13A	119.5	C70—C72—H72A	109.5
C15—C14—C13	120.7 (5)	C70—C72—H72B	109.5
C15—C14—H14A	119.7	H72A—C72—H72B	109.5
C13—C14—H14A	119.7	C70—C72—H72C	109.5
C14—C15—C16	121.3 (5)	H72A—C72—H72C	109.5
C14—C15—H15A	119.3	H72B—C72—H72C	109.5
C16—C15—H15A	119.3	N9—C73—Fe3	147.8 (3)
C11—C16—C15	116.2 (5)	N9—C73—Fe2	134.2 (3)
C11—C16—C18	121.3 (4)	Fe3—C73—Fe2	78.00 (14)
C15—C16—C18	122.5 (5)	C75—C74—C79	122.1 (4)
C12—C17—H17A	109.5	C75—C74—N9	120.4 (4)
C12—C17—H17B	109.5	C79—C74—N9	117.4 (4)
H17A—C17—H17B	109.5	C76—C75—C74	117.4 (4)
C12—C17—H17C	109.5	C76—C75—C80	120.2 (4)
H17A—C17—H17C	109.5	C74—C75—C80	122.4 (4)
H17B—C17—H17C	109.5	C77—C76—C75	121.9 (5)
C16—C18—H18A	109.5	C77—C76—H76A	119.0
C16—C18—H18B	109.5	C75—C76—H76A	119.0
H18A—C18—H18B	109.5	C76—C77—C78	119.6 (5)
C16—C18—H18C	109.5	C76—C77—H77A	120.2
H18A—C18—H18C	109.5	C78—C77—H77A	120.2
H18B—C18—H18C	109.5	C77—C78—C79	121.4 (5)
N3—C19—Fe1	178.4 (4)	C77—C78—H78A	119.3
N3—C20—C21	119.7 (4)	C79—C78—H78A	119.3
N3—C20—C25	117.4 (4)	C78—C79—C74	117.4 (4)
C21—C20—C25	122.9 (4)	C78—C79—C81	123.1 (4)
C20—C21—C22	117.9 (5)	C74—C79—C81	119.5 (4)
C20—C21—C26	121.3 (5)	C75—C80—H80A	109.5
C22—C21—C26	120.8 (5)	C75—C80—H80B	109.5
C21—C22—C23	119.4 (5)	H80A—C80—H80B	109.5
C21—C22—H22A	120.3	C75—C80—H80C	109.5
C23—C22—H22A	120.3	H80A—C80—H80C	109.5
C24—C23—C22	121.0 (6)	H80B—C80—H80C	109.5
C24—C23—H23A	119.5	C79—C81—H81A	109.5
C22—C23—H23A	119.5	C79—C81—H81B	109.5
C23—C24—C25	122.9 (6)	H81A—C81—H81B	109.5
C23—C24—H24A	118.6	C79—C81—H81C	109.5
C25—C24—H24A	118.6	H81A—C81—H81C	109.5
C24—C25—C20	116.0 (5)	H81B—C81—H81C	109.5
C24—C25—C27	122.7 (5)	N10—C82—Fe2	146.6 (3)
C20—C25—C27	121.3 (4)	N10—C82—Fe3	135.8 (3)
C21—C26—H26A	109.5	Fe2—C82—Fe3	77.60 (15)
C21—C26—H26B	109.5	C84—C83—C88	121.3 (4)
H26A—C26—H26B	109.5	C84—C83—N10	118.0 (4)
C21—C26—H26C	109.5	C88—C83—N10	120.4 (4)
H26A—C26—H26C	109.5	C85—C84—C83	118.3 (4)
H26B—C26—H26C	109.5	C85—C84—C89	121.5 (4)
C25—C27—H27A	109.5	C83—C84—C89	120.3 (4)
C25—C27—H27B	109.5	C86—C85—C84	121.4 (5)
H27A—C27—H27B	109.5	C86—C85—H85A	119.3
C25—C27—H27C	109.5	C84—C85—H85A	119.3
H27A—C27—H27C	109.5	C85—C86—C87	119.0 (5)
H27B—C27—H27C	109.5	C85—C86—H86A	120.5
N4—C28—Fe1	176.8 (4)	C87—C86—H86A	120.5
C34—C29—N4	119.4 (4)	C86—C87—C88	121.9 (5)
C34—C29—C30	122.6 (4)	C86—C87—H87A	119.0
N4—C29—C30	117.9 (4)	C88—C87—H87A	119.0
C31—C30—C29	116.2 (4)	C87—C88—C83	118.0 (4)
C31—C30—C35	123.2 (4)	C87—C88—C90	120.4 (4)
C29—C30—C35	120.6 (4)	C83—C88—C90	121.5 (4)
C32—C31—C30	121.5 (4)	C84—C89—H89A	109.5
C32—C31—H31A	119.3	C84—C89—H89B	109.5
C30—C31—H31A	119.3	H89A—C89—H89B	109.5
C33—C32—C31	120.5 (5)	C84—C89—H89C	109.5
C33—C32—H32A	119.8	H89A—C89—H89C	109.5
C31—C32—H32A	119.8	H89B—C89—H89C	109.5
C32—C33—C34	121.0 (4)	C88—C90—H90A	109.5
C32—C33—H33A	119.5	C88—C90—H90B	109.5
C34—C33—H33A	119.5	H90A—C90—H90B	109.5
C33—C34—C29	118.0 (4)	C88—C90—H90C	109.5
C33—C34—C36	120.6 (4)	H90A—C90—H90C	109.5
C29—C34—C36	121.3 (4)	H90B—C90—H90C	109.5
C30—C35—H35A	109.5	N11—C91—Fe2	136.7 (3)
C30—C35—H35B	109.5	N11—C91—Fe3	146.4 (3)
H35A—C35—H35B	109.5	Fe2—C91—Fe3	76.74 (15)
C30—C35—H35C	109.5	C93—C92—C97	121.7 (4)
H35A—C35—H35C	109.5	C93—C92—N11	119.3 (4)
H35B—C35—H35C	109.5	C97—C92—N11	118.7 (3)
C34—C36—H36A	109.5	C94—C93—C92	117.6 (4)
C34—C36—H36B	109.5	C94—C93—C98	120.6 (4)
H36A—C36—H36B	109.5	C92—C93—C98	121.7 (4)
C34—C36—H36C	109.5	C95—C94—C93	121.2 (4)
H36A—C36—H36C	109.5	C95—C94—H94A	119.4
H36B—C36—H36C	109.5	C93—C94—H94A	119.4
N5—C37—Fe1	174.9 (4)	C96—C95—C94	120.5 (4)
C43—C38—N5	118.4 (4)	C96—C95—H95A	119.7
C43—C38—C39	124.6 (4)	C94—C95—H95A	119.7
N5—C38—C39	117.0 (4)	C95—C96—C97	120.7 (4)
C40—C39—C38	115.1 (5)	C95—C96—H96A	119.6
C40—C39—C44	124.2 (5)	C97—C96—H96A	119.6
C38—C39—C44	120.7 (4)	C96—C97—C92	118.1 (4)
C41—C40—C39	121.5 (6)	C96—C97—C99	121.6 (4)
C41—C40—H40A	119.3	C92—C97—C99	120.3 (4)
C39—C40—H40A	119.3	C93—C98—H98A	109.5
C42—C41—C40	121.2 (5)	C93—C98—H98B	109.5
C42—C41—H41A	119.4	H98A—C98—H98B	109.5
C40—C41—H41A	119.4	C93—C98—H98C	109.5
C41—C42—C43	120.0 (6)	H98A—C98—H98C	109.5
C41—C42—H42A	120.0	H98B—C98—H98C	109.5
C43—C42—H42A	120.0	C97—C99—H99A	109.5
C38—C43—C42	117.5 (5)	C97—C99—H99B	109.5
C38—C43—C45	120.5 (4)	H99A—C99—H99B	109.5
C42—C43—C45	121.9 (5)	C97—C99—H99C	109.5
C39—C44—H44A	109.5	H99A—C99—H99C	109.5
C39—C44—H44B	109.5	H99B—C99—H99C	109.5
H44A—C44—H44B	109.5	N12—C100—Fe3	174.2 (3)
C39—C44—H44C	109.5	C106—C101—C102	123.4 (4)
H44A—C44—H44C	109.5	C106—C101—N12	119.6 (4)
H44B—C44—H44C	109.5	C102—C101—N12	117.0 (4)
C43—C45—H45A	109.5	C103—C102—C101	117.0 (4)
C43—C45—H45B	109.5	C103—C102—C107	121.6 (4)
H45A—C45—H45B	109.5	C101—C102—C107	121.4 (4)
C43—C45—H45C	109.5	C104—C103—C102	121.7 (5)
H45A—C45—H45C	109.5	C104—C103—H10I	119.1
H45B—C45—H45C	109.5	C102—C103—H10I	119.1
C64—Fe2—C55	93.53 (17)	C103—C104—C105	119.7 (5)
C64—Fe2—C46	93.81 (17)	C103—C104—H10J	120.1
C55—Fe2—C46	95.13 (17)	C105—C104—H10J	120.1
C64—Fe2—C91	85.33 (16)	C104—C105—C106	121.6 (4)
C55—Fe2—C91	93.71 (17)	C104—C105—H10K	119.2
C46—Fe2—C91	171.16 (17)	C106—C105—H10K	119.2
C64—Fe2—C73	88.00 (16)	C101—C106—C105	116.6 (4)
C55—Fe2—C73	177.63 (17)	C101—C106—C108	121.9 (4)
C46—Fe2—C73	86.57 (16)	C105—C106—C108	121.4 (4)
C91—Fe2—C73	84.61 (16)	C102—C107—H10A	109.5
C64—Fe2—C82	168.76 (17)	C102—C107—H10B	109.5
C55—Fe2—C82	90.74 (16)	H10A—C107—H10B	109.5
C46—Fe2—C82	96.16 (16)	C102—C107—H10C	109.5
C91—Fe2—C82	84.02 (15)	H10A—C107—H10C	109.5
C73—Fe2—C82	87.43 (16)	H10B—C107—H10C	109.5
C64—Fe2—Fe3	118.57 (12)	C106—C108—H10D	109.5
C55—Fe2—Fe3	126.85 (12)	C106—C108—H10E	109.5
C46—Fe2—Fe3	121.11 (12)	H10D—C108—H10E	109.5
C91—Fe2—Fe3	52.62 (12)	C106—C108—H10F	109.5
C73—Fe2—Fe3	50.78 (11)	H10D—C108—H10F	109.5
C82—Fe2—Fe3	51.27 (11)	H10E—C108—H10F	109.5
C100—Fe3—C109	93.56 (16)	N13—C109—Fe3	177.0 (3)
C100—Fe3—C118	93.66 (16)	C115—C110—N13	118.4 (3)
C109—Fe3—C118	90.28 (16)	C115—C110—C111	122.5 (4)
C100—Fe3—C73	94.61 (16)	N13—C110—C111	119.1 (4)
C109—Fe3—C73	171.46 (16)	C112—C111—C110	117.8 (4)
C118—Fe3—C73	91.68 (15)	C112—C111—C116	120.4 (4)
C100—Fe3—C82	84.51 (16)	C110—C111—C116	121.8 (4)
C109—Fe3—C82	90.63 (16)	C111—C112—C113	121.1 (4)
C118—Fe3—C82	178.00 (16)	C111—C112—H11G	119.4
C73—Fe3—C82	87.67 (16)	C113—C112—H11G	119.4
C100—Fe3—C91	166.97 (16)	C114—C113—C112	119.9 (4)
C109—Fe3—C91	87.99 (15)	C114—C113—H11H	120.1
C118—Fe3—C91	99.28 (16)	C112—C113—H11H	120.1
C73—Fe3—C91	83.49 (15)	C113—C114—C115	121.4 (4)
C82—Fe3—C91	82.53 (16)	C113—C114—H11I	119.3
C100—Fe3—Fe2	118.77 (12)	C115—C114—H11I	119.3
C109—Fe3—Fe2	122.00 (11)	C114—C115—C110	117.3 (4)
C118—Fe3—Fe2	129.54 (11)	C114—C115—C117	120.9 (4)
C73—Fe3—Fe2	51.22 (11)	C110—C115—C117	121.7 (4)
C82—Fe3—Fe2	51.14 (12)	C111—C116—H11A	109.5
C91—Fe3—Fe2	50.64 (11)	C111—C116—H11B	109.5
C46—N6—C47	164.1 (4)	H11A—C116—H11B	109.5
C55—N7—C56	165.8 (4)	C111—C116—H11C	109.5
C64—N8—C65	165.4 (4)	H11A—C116—H11C	109.5
C73—N9—C74	132.9 (3)	H11B—C116—H11C	109.5
C82—N10—C83	133.0 (3)	C115—C117—H11D	109.5
C91—N11—C92	133.7 (3)	C115—C117—H11E	109.5
C100—N12—C101	165.2 (4)	H11D—C117—H11E	109.5
C109—N13—C110	168.6 (4)	C115—C117—H11F	109.5
C118—N14—C119	162.7 (4)	H11D—C117—H11F	109.5
N6—C46—Fe2	173.1 (4)	H11E—C117—H11F	109.5
C52—C47—C48	124.0 (4)	N14—C118—Fe3	170.9 (3)
C52—C47—N6	118.2 (4)	C124—C119—C120	123.7 (4)
C48—C47—N6	117.7 (4)	C124—C119—N14	118.0 (4)
C49—C48—C47	116.2 (4)	C120—C119—N14	118.3 (4)
C49—C48—C53	122.4 (4)	C121—C120—C119	116.3 (4)
C47—C48—C53	121.3 (4)	C121—C120—C125	121.3 (4)
C50—C49—C48	121.4 (5)	C119—C120—C125	122.5 (4)
C50—C49—H49A	119.3	C122—C121—C120	121.6 (4)
C48—C49—H49A	119.3	C122—C121—H12G	119.2
C51—C50—C49	120.3 (5)	C120—C121—H12G	119.2
C51—C50—H50A	119.8	C121—C122—C123	120.5 (4)
C49—C50—H50A	119.8	C121—C122—H12H	119.8
C50—C51—C52	122.5 (5)	C123—C122—H12H	119.8
C50—C51—H51A	118.8	C122—C123—C124	120.7 (4)
C52—C51—H51A	118.8	C122—C123—H12I	119.6
C51—C52—C47	115.4 (5)	C124—C123—H12I	119.6
C51—C52—C54	123.5 (5)	C123—C124—C119	117.2 (4)
C47—C52—C54	121.0 (4)	C123—C124—C126	120.4 (4)
C48—C53—H53A	109.5	C119—C124—C126	122.3 (4)
C48—C53—H53B	109.5	C120—C125—H12A	109.5
H53A—C53—H53B	109.5	C120—C125—H12B	109.5
C48—C53—H53C	109.5	H12A—C125—H12B	109.5
H53A—C53—H53C	109.5	C120—C125—H12C	109.5
H53B—C53—H53C	109.5	H12A—C125—H12C	109.5
C52—C54—H54A	109.5	H12B—C125—H12C	109.5
C52—C54—H54B	109.5	C124—C126—H12D	109.5
H54A—C54—H54B	109.5	C124—C126—H12E	109.5
C52—C54—H54C	109.5	H12D—C126—H12E	109.5
H54A—C54—H54C	109.5	C124—C126—H12F	109.5
H54B—C54—H54C	109.5	H12D—C126—H12F	109.5
N7—C55—Fe2	174.9 (4)	H12E—C126—H12F	109.5
C1—N1—C2—C7	−0.8 (14)	C70—C65—C66—C71	−180.0 (4)
C7—C2—C3—C4	0.6 (6)	N8—C65—C66—C71	1.2 (6)
N1—C2—C3—C4	−178.7 (4)	C65—C66—C67—C68	0.2 (7)
C7—C2—C3—C8	−178.2 (4)	C71—C66—C67—C68	179.8 (4)
N1—C2—C3—C8	2.5 (6)	C66—C67—C68—C69	−0.4 (8)
C2—C3—C4—C5	0.0 (7)	C67—C68—C69—C70	0.7 (8)
C8—C3—C4—C5	178.8 (5)	C66—C65—C70—C69	0.7 (6)
C3—C4—C5—C6	−0.9 (9)	N8—C65—C70—C69	179.5 (4)
C4—C5—C6—C7	1.3 (9)	C66—C65—C70—C72	−179.6 (4)
N1—C2—C7—C6	179.1 (4)	N8—C65—C70—C72	−0.8 (6)
C3—C2—C7—C6	−0.2 (6)	C68—C69—C70—C65	−0.8 (7)
N1—C2—C7—C9	−3.7 (6)	C68—C69—C70—C72	179.5 (4)
C3—C2—C7—C9	177.0 (4)	C74—N9—C73—Fe3	9.4 (9)
C5—C6—C7—C2	−0.8 (7)	C74—N9—C73—Fe2	−172.9 (3)
C5—C6—C7—C9	−178.0 (5)	C73—N9—C74—C75	−90.7 (5)
C10—N2—C11—C16	171.8 (16)	C73—N9—C74—C79	93.8 (5)
C10—N2—C11—C12	−8.0 (19)	C79—C74—C75—C76	−4.5 (6)
C16—C11—C12—C13	0.0 (7)	N9—C74—C75—C76	−179.7 (4)
N2—C11—C12—C13	179.7 (4)	C79—C74—C75—C80	172.5 (4)
C16—C11—C12—C17	−179.6 (4)	N9—C74—C75—C80	−2.7 (6)
N2—C11—C12—C17	0.2 (6)	C74—C75—C76—C77	0.5 (6)
C11—C12—C13—C14	0.5 (8)	C80—C75—C76—C77	−176.6 (4)
C17—C12—C13—C14	−179.9 (5)	C75—C76—C77—C78	2.8 (7)
C12—C13—C14—C15	−0.7 (9)	C76—C77—C78—C79	−2.1 (7)
C13—C14—C15—C16	0.3 (9)	C77—C78—C79—C74	−1.7 (6)
C12—C11—C16—C15	−0.4 (7)	C77—C78—C79—C81	176.6 (4)
N2—C11—C16—C15	179.9 (4)	C75—C74—C79—C78	5.1 (6)
C12—C11—C16—C18	178.6 (4)	N9—C74—C79—C78	−179.6 (3)
N2—C11—C16—C18	−1.1 (6)	C75—C74—C79—C81	−173.3 (4)
C14—C15—C16—C11	0.2 (7)	N9—C74—C79—C81	2.1 (5)
C14—C15—C16—C18	−178.8 (5)	C83—N10—C82—Fe2	4.3 (8)
N3—C20—C21—C22	180.0 (4)	C83—N10—C82—Fe3	−179.7 (3)
C25—C20—C21—C22	0.9 (6)	C82—N10—C83—C84	96.4 (5)
N3—C20—C21—C26	0.4 (6)	C82—N10—C83—C88	−90.3 (5)
C25—C20—C21—C26	−178.6 (4)	C88—C83—C84—C85	3.0 (6)
C20—C21—C22—C23	−0.5 (7)	N10—C83—C84—C85	176.3 (4)
C26—C21—C22—C23	179.0 (5)	C88—C83—C84—C89	−175.4 (4)
C21—C22—C23—C24	−0.3 (8)	N10—C83—C84—C89	−2.1 (6)
C22—C23—C24—C25	0.7 (9)	C83—C84—C85—C86	−1.8 (7)
C23—C24—C25—C20	−0.4 (8)	C89—C84—C85—C86	176.7 (4)
C23—C24—C25—C27	177.9 (5)	C84—C85—C86—C87	−0.4 (7)
N3—C20—C25—C24	−179.6 (4)	C85—C86—C87—C88	1.4 (7)
C21—C20—C25—C24	−0.5 (6)	C86—C87—C88—C83	−0.2 (6)
N3—C20—C25—C27	2.2 (6)	C86—C87—C88—C90	−176.7 (4)
C21—C20—C25—C27	−178.7 (4)	C84—C83—C88—C87	−2.1 (6)
C28—N4—C29—C34	75.3 (11)	N10—C83—C88—C87	−175.2 (3)
C28—N4—C29—C30	−105.9 (11)	C84—C83—C88—C90	174.4 (4)
C34—C29—C30—C31	−3.6 (6)	N10—C83—C88—C90	1.3 (6)
N4—C29—C30—C31	177.6 (4)	C92—N11—C91—Fe2	−176.3 (3)
C34—C29—C30—C35	175.9 (4)	C92—N11—C91—Fe3	9.0 (9)
N4—C29—C30—C35	−2.8 (6)	C91—N11—C92—C93	−99.7 (5)
C29—C30—C31—C32	0.9 (6)	C91—N11—C92—C97	86.2 (5)
C35—C30—C31—C32	−178.7 (4)	C97—C92—C93—C94	−3.2 (6)
C30—C31—C32—C33	1.6 (7)	N11—C92—C93—C94	−177.1 (3)
C31—C32—C33—C34	−1.3 (7)	C97—C92—C93—C98	174.6 (4)
C32—C33—C34—C29	−1.3 (7)	N11—C92—C93—C98	0.7 (6)
C32—C33—C34—C36	178.8 (4)	C92—C93—C94—C95	0.6 (6)
N4—C29—C34—C33	−177.4 (4)	C98—C93—C94—C95	−177.2 (4)
C30—C29—C34—C33	3.9 (6)	C93—C94—C95—C96	2.0 (7)
N4—C29—C34—C36	2.4 (6)	C94—C95—C96—C97	−2.0 (6)
C30—C29—C34—C36	−176.3 (4)	C95—C96—C97—C92	−0.5 (6)
C37—N5—C38—C43	−122.1 (15)	C95—C96—C97—C99	178.3 (4)
C37—N5—C38—C39	58.0 (16)	C93—C92—C97—C96	3.2 (6)
C43—C38—C39—C40	3.0 (6)	N11—C92—C97—C96	177.1 (3)
N5—C38—C39—C40	−177.1 (4)	C93—C92—C97—C99	−175.6 (4)
C43—C38—C39—C44	−175.3 (4)	N11—C92—C97—C99	−1.7 (5)
N5—C38—C39—C44	4.6 (6)	C100—N12—C101—C102	−1.1 (16)
C38—C39—C40—C41	−1.3 (7)	C106—C101—C102—C103	−1.0 (6)
C44—C39—C40—C41	177.0 (5)	N12—C101—C102—C103	179.8 (4)
C39—C40—C41—C42	−0.3 (9)	C106—C101—C102—C107	176.7 (4)
C40—C41—C42—C43	0.5 (8)	N12—C101—C102—C107	−2.5 (6)
N5—C38—C43—C42	177.1 (4)	C101—C102—C103—C104	−0.5 (7)
C39—C38—C43—C42	−2.9 (6)	C107—C102—C103—C104	−178.2 (4)
N5—C38—C43—C45	−3.9 (6)	C102—C103—C104—C105	1.3 (7)
C39—C38—C43—C45	176.0 (4)	C103—C104—C105—C106	−0.6 (7)
C41—C42—C43—C38	1.1 (7)	C102—C101—C106—C105	1.7 (6)
C41—C42—C43—C45	−177.8 (5)	N12—C101—C106—C105	−179.2 (4)
C46—N6—C47—C52	174.3 (13)	C102—C101—C106—C108	−176.8 (4)
C46—N6—C47—C48	−7.5 (16)	N12—C101—C106—C108	2.3 (6)
C52—C47—C48—C49	−2.6 (6)	C104—C105—C106—C101	−0.9 (7)
N6—C47—C48—C49	179.2 (4)	C104—C105—C106—C108	177.7 (4)
C52—C47—C48—C53	174.7 (4)	C109—N13—C110—C115	−8 (2)
N6—C47—C48—C53	−3.5 (6)	C109—N13—C110—C111	171.1 (18)
C47—C48—C49—C50	−0.8 (6)	C115—C110—C111—C112	−0.9 (6)
C53—C48—C49—C50	−178.1 (4)	N13—C110—C111—C112	179.9 (4)
C48—C49—C50—C51	3.0 (7)	C115—C110—C111—C116	178.7 (4)
C49—C50—C51—C52	−1.9 (8)	N13—C110—C111—C116	−0.5 (6)
C50—C51—C52—C47	−1.2 (7)	C110—C111—C112—C113	1.3 (7)
C50—C51—C52—C54	177.4 (5)	C116—C111—C112—C113	−178.3 (4)
C48—C47—C52—C51	3.6 (6)	C111—C112—C113—C114	−1.2 (7)
N6—C47—C52—C51	−178.3 (4)	C112—C113—C114—C115	0.7 (7)
C48—C47—C52—C54	−175.1 (4)	C113—C114—C115—C110	−0.3 (6)
N6—C47—C52—C54	3.1 (6)	C113—C114—C115—C117	−177.4 (4)
C55—N7—C56—C61	148.0 (15)	N13—C110—C115—C114	179.6 (4)
C55—N7—C56—C57	−30.7 (18)	C111—C110—C115—C114	0.4 (6)
C61—C56—C57—C58	−2.0 (7)	N13—C110—C115—C117	−3.3 (6)
N7—C56—C57—C58	176.6 (4)	C111—C110—C115—C117	177.5 (4)
C61—C56—C57—C62	179.6 (4)	C118—N14—C119—C124	24.1 (14)
N7—C56—C57—C62	−1.8 (6)	C118—N14—C119—C120	−155.0 (11)
C56—C57—C58—C59	0.3 (8)	C124—C119—C120—C121	−2.3 (6)
C62—C57—C58—C59	178.7 (5)	N14—C119—C120—C121	176.9 (4)
C57—C58—C59—C60	2.3 (10)	C124—C119—C120—C125	176.7 (4)
C58—C59—C60—C61	−2.9 (9)	N14—C119—C120—C125	−4.2 (6)
C57—C56—C61—C60	1.2 (7)	C119—C120—C121—C122	2.3 (6)
N7—C56—C61—C60	−177.4 (4)	C125—C120—C121—C122	−176.7 (4)
C57—C56—C61—C63	−179.4 (5)	C120—C121—C122—C123	−1.3 (7)
N7—C56—C61—C63	2.0 (7)	C121—C122—C123—C124	0.1 (7)
C59—C60—C61—C56	1.1 (7)	C122—C123—C124—C119	0.0 (6)
C59—C60—C61—C63	−178.2 (5)	C122—C123—C124—C126	−176.3 (4)
C64—N8—C65—C66	175.5 (15)	C120—C119—C124—C123	1.1 (6)
C64—N8—C65—C70	−3.4 (18)	N14—C119—C124—C123	−178.0 (3)
C70—C65—C66—C67	−0.4 (6)	C120—C119—C124—C126	177.4 (4)
N8—C65—C66—C67	−179.2 (4)	N14—C119—C124—C126	−1.7 (6)

trans-Dibromidotetrakis(2,6-dimethylphenylisocyanide)cobalt(II) (4)

Crystal data

[Co(C9H9N)4]	Dx = 1.483 Mg m^−3
Mr = 743.44	Mo Kα radiation, λ = 0.71073 Å
Orthorhombic, Pbca	Cell parameters from 3950 reflections
a = 14.5902 (14) Å	θ = 2.4–27.5°
b = 14.0206 (13) Å	µ = 2.95 mm^−1
c = 16.2747 (15) Å	T = 173 K
V = 3329.2 (5) Å^3	Block, green
Z = 4	0.25 × 0.15 × 0.10 mm
F(000) = 1508

Data collection

Siemens SMART CCD platform diffractometer	3240 reflections with I > 2σ(I)
Radiation source: normal-focus sealed tube	Rint = 0.037
ω scans	θmax = 27.5°, θmin = 2.4°
Absorption correction: multi-scan (SADABS; Sheldrick, 2014)	h = −18→18
Tmin = 0.676, Tmax = 0.746	k = −18→18
36969 measured reflections	l = −21→21
3815 independent reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.027	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.057	H-atom parameters constrained
S = 1.08	w = 1/[σ^2(Fo^2) + (0.0214P)^2 + 2.1684P] where P = (Fo^2 + 2Fc^2)/3
3815 reflections	(Δ/σ)max = 0.004
200 parameters	Δρmax = 0.28 e Å^−3
0 restraints	Δρmin = −0.44 e Å^−3

Special details

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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Co1	1.000000	0.500000	0.500000	0.01630 (8)
Br1	1.16858 (2)	0.48649 (2)	0.43493 (2)	0.02843 (6)
C1	0.94105 (12)	0.43581 (12)	0.41343 (10)	0.0193 (4)
N1	0.90141 (10)	0.39272 (10)	0.36473 (9)	0.0216 (3)
C2	0.85537 (12)	0.32585 (12)	0.31491 (11)	0.0202 (4)
C3	0.82015 (12)	0.24477 (13)	0.35419 (11)	0.0229 (4)
C4	0.78053 (13)	0.17621 (13)	0.30419 (12)	0.0268 (4)
H4A	0.755319	0.120366	0.328316	0.032*
C5	0.77698 (13)	0.18757 (14)	0.21948 (12)	0.0293 (4)
H5A	0.752326	0.138253	0.186106	0.035*
C6	0.80919 (13)	0.27036 (14)	0.18356 (12)	0.0268 (4)
H6A	0.804256	0.278191	0.125748	0.032*
C7	0.84881 (12)	0.34267 (13)	0.23054 (11)	0.0215 (4)
C8	0.82543 (15)	0.23332 (15)	0.44612 (12)	0.0334 (5)
H8A	0.785087	0.181145	0.463367	0.050*
H8B	0.805971	0.292672	0.472712	0.050*
H8C	0.888655	0.218700	0.462062	0.050*
C9	0.88025 (14)	0.43415 (14)	0.19205 (12)	0.0303 (4)
H9A	0.934578	0.457632	0.221106	0.046*	0.5
H9B	0.831180	0.481694	0.195670	0.046*	0.5
H9C	0.895532	0.422904	0.134222	0.046*	0.5
H9D	0.839615	0.450521	0.146226	0.046*	0.5
H9E	0.943013	0.426459	0.171662	0.046*	0.5
H9F	0.878662	0.485249	0.233110	0.046*	0.5
C10	0.97606 (12)	0.61811 (12)	0.45087 (10)	0.0194 (4)
N2	0.95741 (10)	0.69076 (10)	0.42283 (9)	0.0216 (3)
C11	0.92893 (12)	0.77415 (12)	0.38220 (11)	0.0194 (4)
C12	0.93025 (12)	0.77252 (12)	0.29626 (11)	0.0207 (4)
C13	0.89904 (13)	0.85373 (14)	0.25628 (12)	0.0273 (4)
H13A	0.898734	0.855701	0.197936	0.033*
C14	0.86837 (14)	0.93189 (14)	0.30042 (13)	0.0326 (5)
H14A	0.847565	0.986972	0.271993	0.039*
C15	0.86765 (14)	0.93073 (14)	0.38533 (13)	0.0316 (5)
H15A	0.845846	0.984878	0.414474	0.038*
C16	0.89841 (13)	0.85136 (14)	0.42887 (11)	0.0261 (4)
C17	0.96157 (14)	0.68566 (13)	0.25024 (12)	0.0284 (4)
H17A	0.960780	0.698844	0.191107	0.043*
H17B	0.920368	0.632255	0.262282	0.043*
H17C	1.024012	0.669161	0.267278	0.043*
C18	0.89717 (16)	0.84881 (17)	0.52141 (12)	0.0384 (5)
H18A	0.851547	0.894239	0.541927	0.058*
H18B	0.957850	0.866121	0.542493	0.058*
H18C	0.881320	0.784406	0.539998	0.058*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Co1	0.02112 (16)	0.01458 (14)	0.01321 (15)	0.00015 (12)	−0.00401 (12)	−0.00021 (12)
Br1	0.02527 (10)	0.03428 (11)	0.02574 (10)	−0.00235 (8)	0.00502 (8)	−0.00528 (8)
C1	0.0221 (9)	0.0192 (8)	0.0166 (8)	0.0024 (7)	−0.0013 (7)	0.0008 (7)
N1	0.0223 (8)	0.0232 (8)	0.0194 (8)	0.0023 (6)	−0.0032 (6)	−0.0039 (6)
C2	0.0176 (9)	0.0214 (9)	0.0216 (9)	0.0025 (6)	−0.0052 (7)	−0.0072 (7)
C3	0.0206 (9)	0.0253 (9)	0.0229 (9)	0.0051 (7)	−0.0019 (7)	−0.0021 (7)
C4	0.0209 (9)	0.0221 (9)	0.0375 (11)	−0.0001 (7)	−0.0008 (8)	−0.0033 (8)
C5	0.0259 (10)	0.0289 (10)	0.0332 (11)	0.0006 (8)	−0.0061 (8)	−0.0143 (8)
C6	0.0264 (10)	0.0345 (10)	0.0195 (9)	0.0025 (8)	−0.0046 (7)	−0.0086 (8)
C7	0.0200 (9)	0.0239 (9)	0.0206 (9)	0.0045 (7)	−0.0039 (7)	−0.0024 (7)
C8	0.0349 (11)	0.0400 (11)	0.0252 (10)	−0.0022 (9)	−0.0012 (9)	0.0044 (8)
C9	0.0335 (11)	0.0298 (10)	0.0277 (10)	0.0010 (8)	−0.0073 (9)	0.0031 (8)
C10	0.0202 (9)	0.0232 (9)	0.0148 (8)	−0.0005 (7)	−0.0022 (7)	−0.0014 (7)
N2	0.0224 (8)	0.0210 (8)	0.0213 (8)	−0.0003 (6)	−0.0020 (6)	0.0038 (6)
C11	0.0183 (8)	0.0174 (8)	0.0226 (9)	0.0005 (7)	−0.0024 (7)	0.0047 (7)
C12	0.0176 (9)	0.0221 (8)	0.0224 (9)	−0.0036 (7)	−0.0010 (7)	0.0017 (7)
C13	0.0276 (10)	0.0305 (10)	0.0237 (10)	−0.0030 (8)	−0.0029 (8)	0.0083 (8)
C14	0.0337 (11)	0.0240 (10)	0.0400 (12)	0.0042 (8)	−0.0077 (9)	0.0114 (9)
C15	0.0332 (11)	0.0233 (10)	0.0382 (12)	0.0099 (8)	−0.0024 (9)	−0.0029 (8)
C16	0.0248 (10)	0.0279 (10)	0.0254 (10)	0.0031 (7)	−0.0029 (8)	−0.0017 (8)
C17	0.0298 (10)	0.0298 (10)	0.0257 (10)	0.0000 (8)	0.0001 (8)	−0.0051 (8)
C18	0.0427 (13)	0.0483 (13)	0.0242 (11)	0.0122 (10)	−0.0003 (9)	−0.0053 (9)

Geometric parameters (Å, º)

Co1—C10^i	1.8718 (17)	C9—H9C	0.9800
Co1—C10	1.8718 (17)	C9—H9D	0.9800
Co1—C1^i	1.8800 (17)	C9—H9E	0.9800
Co1—C1	1.8800 (17)	C9—H9F	0.9800
Co1—Br1^i	2.6846 (3)	C10—N2	1.149 (2)
Co1—Br1	2.6846 (3)	N2—C11	1.406 (2)
C1—N1	1.152 (2)	C11—C16	1.395 (3)
N1—C2	1.410 (2)	C11—C12	1.399 (2)
C2—C7	1.397 (2)	C12—C13	1.388 (2)
C2—C3	1.402 (3)	C12—C17	1.501 (2)
C3—C4	1.386 (2)	C13—C14	1.385 (3)
C3—C8	1.507 (3)	C13—H13A	0.9500
C4—C5	1.389 (3)	C14—C15	1.382 (3)
C4—H4A	0.9500	C14—H14A	0.9500
C5—C6	1.382 (3)	C15—C16	1.393 (3)
C5—H5A	0.9500	C15—H15A	0.9500
C6—C7	1.395 (2)	C16—C18	1.507 (3)
C6—H6A	0.9500	C17—H17A	0.9800
C7—C9	1.499 (3)	C17—H17B	0.9800
C8—H8A	0.9800	C17—H17C	0.9800
C8—H8B	0.9800	C18—H18A	0.9800
C8—H8C	0.9800	C18—H18B	0.9800
C9—H9A	0.9800	C18—H18C	0.9800
C9—H9B	0.9800
C10^i—Co1—C10	180.0	C7—C9—H9D	109.5
C10^i—Co1—C1^i	91.03 (7)	H9A—C9—H9D	141.1
C10—Co1—C1^i	88.96 (7)	H9B—C9—H9D	56.3
C10^i—Co1—C1	88.97 (7)	H9C—C9—H9D	56.3
C10—Co1—C1	91.03 (7)	C7—C9—H9E	109.5
C1^i—Co1—C1	180.0	H9A—C9—H9E	56.3
C10^i—Co1—Br1^i	93.72 (5)	H9B—C9—H9E	141.1
C10—Co1—Br1^i	86.28 (5)	H9C—C9—H9E	56.3
C1^i—Co1—Br1^i	95.15 (5)	H9D—C9—H9E	109.5
C1—Co1—Br1^i	84.85 (5)	C7—C9—H9F	109.5
C10^i—Co1—Br1	86.28 (5)	H9A—C9—H9F	56.3
C10—Co1—Br1	93.72 (5)	H9B—C9—H9F	56.3
C1^i—Co1—Br1	84.85 (5)	H9C—C9—H9F	141.1
C1—Co1—Br1	95.15 (5)	H9D—C9—H9F	109.5
Br1^i—Co1—Br1	180.0	H9E—C9—H9F	109.5
N1—C1—Co1	174.92 (16)	N2—C10—Co1	176.65 (17)
C1—N1—C2	169.55 (17)	C10—N2—C11	173.77 (18)
C7—C2—C3	124.07 (16)	C16—C11—C12	124.14 (16)
C7—C2—N1	119.07 (16)	C16—C11—N2	118.92 (16)
C3—C2—N1	116.85 (16)	C12—C11—N2	116.91 (16)
C4—C3—C2	116.59 (17)	C13—C12—C11	116.79 (17)
C4—C3—C8	122.04 (18)	C13—C12—C17	122.11 (17)
C2—C3—C8	121.37 (16)	C11—C12—C17	121.08 (16)
C3—C4—C5	121.26 (18)	C14—C13—C12	120.80 (18)
C3—C4—H4A	119.4	C14—C13—H13A	119.6
C5—C4—H4A	119.4	C12—C13—H13A	119.6
C6—C5—C4	120.23 (17)	C15—C14—C13	120.78 (18)
C6—C5—H5A	119.9	C15—C14—H14A	119.6
C4—C5—H5A	119.9	C13—C14—H14A	119.6
C5—C6—C7	121.29 (18)	C14—C15—C16	121.02 (18)
C5—C6—H6A	119.4	C14—C15—H15A	119.5
C7—C6—H6A	119.4	C16—C15—H15A	119.5
C6—C7—C2	116.39 (17)	C15—C16—C11	116.46 (17)
C6—C7—C9	121.29 (17)	C15—C16—C18	121.56 (18)
C2—C7—C9	122.30 (16)	C11—C16—C18	121.97 (17)
C3—C8—H8A	109.5	C12—C17—H17A	109.5
C3—C8—H8B	109.5	C12—C17—H17B	109.5
H8A—C8—H8B	109.5	H17A—C17—H17B	109.5
C3—C8—H8C	109.5	C12—C17—H17C	109.5
H8A—C8—H8C	109.5	H17A—C17—H17C	109.5
H8B—C8—H8C	109.5	H17B—C17—H17C	109.5
C7—C9—H9A	109.5	C16—C18—H18A	109.5
C7—C9—H9B	109.5	C16—C18—H18B	109.5
H9A—C9—H9B	109.5	H18A—C18—H18B	109.5
C7—C9—H9C	109.5	C16—C18—H18C	109.5
H9A—C9—H9C	109.5	H18A—C18—H18C	109.5
H9B—C9—H9C	109.5	H18B—C18—H18C	109.5
C1—N1—C2—C7	−155.7 (9)	N1—C2—C7—C9	−6.6 (3)
C1—N1—C2—C3	23.2 (10)	C16—C11—C12—C13	0.1 (3)
C7—C2—C3—C4	3.1 (3)	N2—C11—C12—C13	177.80 (16)
N1—C2—C3—C4	−175.71 (15)	C16—C11—C12—C17	−178.22 (18)
C7—C2—C3—C8	−176.91 (17)	N2—C11—C12—C17	−0.5 (3)
N1—C2—C3—C8	4.3 (3)	C11—C12—C13—C14	0.0 (3)
C2—C3—C4—C5	0.6 (3)	C17—C12—C13—C14	178.33 (18)
C8—C3—C4—C5	−179.43 (18)	C12—C13—C14—C15	−0.3 (3)
C3—C4—C5—C6	−3.2 (3)	C13—C14—C15—C16	0.5 (3)
C4—C5—C6—C7	2.3 (3)	C14—C15—C16—C11	−0.4 (3)
C5—C6—C7—C2	1.1 (3)	C14—C15—C16—C18	−179.4 (2)
C5—C6—C7—C9	−177.47 (18)	C12—C11—C16—C15	0.1 (3)
C3—C2—C7—C6	−3.9 (3)	N2—C11—C16—C15	−177.56 (17)
N1—C2—C7—C6	174.89 (16)	C12—C11—C16—C18	179.09 (19)
C3—C2—C7—C9	174.63 (17)	N2—C11—C16—C18	1.5 (3)

Symmetry code: (i) −x+2, −y+1, −z+1.

trans-Dibromidobis(2,6-dimethylphenyl isocyanide)nickel(II) (5)

Crystal data

[NiBr2(C9H9N)2]	F(000) = 952
Mr = 480.87	Dx = 1.695 Mg m^−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
a = 20.433 (7) Å	Cell parameters from 2252 reflections
b = 4.5010 (15) Å	θ = 2.9–25.1°
c = 21.285 (7) Å	µ = 5.27 mm^−1
β = 105.682 (5)°	T = 173 K
V = 1884.7 (11) Å^3	Rod, orange-brown
Z = 4	0.50 × 0.10 × 0.05 mm

Data collection

Siemens SMART CCD platform diffractometer	2241 reflections with I > 2σ(I)
Radiation source: normal-focus sealed tube	Rint = 0.074
ω scans	θmax = 25.1°, θmin = 1.2°
Absorption correction: multi-scan (SADABS; Sheldrick, 2014)	h = −24→22
Tmin = 0.592, Tmax = 0.746	k = −5→5
9617 measured reflections	l = −24→25
3287 independent reflections

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.061	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.109	H-atom parameters constrained
S = 1.14	w = 1/[σ^2(Fo^2) + (0.0243P)^2 + 4.2164P] where P = (Fo^2 + 2Fc^2)/3
3287 reflections	(Δ/σ)max = 0.001
215 parameters	Δρmax = 0.94 e Å^−3
0 restraints	Δρmin = −0.62 e Å^−3

Special details

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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Ni1	1.000000	0.000000	1.000000	0.0276 (3)
Br1	1.08394 (4)	−0.1766 (2)	0.95588 (4)	0.0397 (2)
C1	0.9623 (3)	0.2110 (16)	0.9247 (4)	0.0280 (17)
N1	0.9390 (3)	0.3399 (14)	0.8775 (3)	0.0304 (15)
C2	0.9126 (3)	0.5015 (18)	0.8193 (3)	0.0301 (17)
C3	0.9466 (4)	0.4754 (18)	0.7704 (3)	0.0349 (19)
C4	0.9187 (4)	0.6311 (19)	0.7131 (4)	0.042 (2)
H4A	0.940261	0.622905	0.678815	0.051*
C5	0.8608 (4)	0.7960 (19)	0.7050 (4)	0.044 (2)
H5A	0.842345	0.897487	0.664973	0.053*
C6	0.8288 (4)	0.8168 (18)	0.7545 (4)	0.0371 (19)
H6A	0.789015	0.935114	0.747880	0.045*
C7	0.8532 (4)	0.6699 (17)	0.8133 (3)	0.0296 (17)
C8	1.0111 (4)	0.301 (2)	0.7816 (4)	0.049 (2)
H8A	1.003809	0.099341	0.795851	0.073*
H8B	1.046981	0.398147	0.815317	0.073*
H8C	1.024815	0.290244	0.740916	0.073*
C9	0.8196 (4)	0.6850 (19)	0.8679 (3)	0.040 (2)
H9A	0.776709	0.794649	0.853356	0.060*
H9B	0.849723	0.786953	0.905414	0.060*
H9C	0.810442	0.483274	0.880695	0.060*
Ni2	1.000000	1.000000	0.500000	0.0261 (3)
Br2	1.04377 (4)	0.88606 (19)	0.41400 (3)	0.0369 (2)
C10	0.9259 (4)	0.7604 (18)	0.4649 (3)	0.0303 (18)
N2	0.8800 (3)	0.6054 (14)	0.4427 (3)	0.0283 (14)
C11	0.8253 (3)	0.4165 (17)	0.4161 (3)	0.0294 (18)
C12	0.7765 (3)	0.3712 (17)	0.4513 (3)	0.0314 (18)
C13	0.7222 (4)	0.1865 (19)	0.4234 (4)	0.042 (2)
H13A	0.687754	0.154628	0.445056	0.050*
C14	0.7176 (4)	0.0498 (19)	0.3651 (4)	0.045 (2)
H14A	0.680554	−0.080039	0.347475	0.054*
C15	0.7658 (4)	0.0956 (19)	0.3309 (4)	0.042 (2)
H15A	0.760984	−0.000329	0.290088	0.051*
C16	0.8212 (4)	0.2812 (17)	0.3560 (3)	0.0305 (18)
C17	0.7838 (4)	0.523 (2)	0.5167 (3)	0.042 (2)
H17A	0.797115	0.731026	0.513827	0.063*
H17B	0.818735	0.421277	0.550474	0.063*
H17C	0.740339	0.515522	0.527775	0.063*
C18	0.8747 (4)	0.339 (2)	0.3211 (4)	0.043 (2)
H18A	0.919338	0.283240	0.349374	0.065*
H18B	0.874819	0.550877	0.310311	0.065*
H18C	0.864908	0.221556	0.280917	0.065*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ni1	0.0253 (7)	0.0318 (8)	0.0249 (7)	0.0010 (6)	0.0057 (6)	0.0028 (6)
Br1	0.0346 (5)	0.0464 (6)	0.0411 (5)	0.0056 (4)	0.0154 (4)	0.0012 (4)
C1	0.025 (4)	0.023 (5)	0.037 (4)	0.002 (3)	0.009 (3)	−0.006 (4)
N1	0.029 (3)	0.035 (4)	0.025 (3)	−0.004 (3)	0.001 (3)	0.003 (3)
C2	0.028 (4)	0.035 (5)	0.022 (4)	−0.005 (4)	−0.002 (3)	0.003 (4)
C3	0.038 (5)	0.035 (5)	0.033 (4)	−0.014 (4)	0.012 (4)	−0.006 (4)
C4	0.055 (6)	0.041 (6)	0.033 (4)	−0.008 (5)	0.017 (4)	−0.001 (4)
C5	0.057 (6)	0.042 (6)	0.029 (4)	−0.005 (5)	0.003 (4)	0.011 (4)
C6	0.036 (4)	0.035 (5)	0.037 (4)	0.004 (4)	0.003 (4)	0.005 (4)
C7	0.033 (4)	0.033 (5)	0.021 (3)	−0.003 (4)	0.003 (3)	0.002 (3)
C8	0.040 (5)	0.063 (7)	0.047 (5)	0.007 (5)	0.018 (4)	0.002 (5)
C9	0.035 (5)	0.047 (6)	0.034 (4)	0.004 (4)	0.002 (4)	−0.002 (4)
Ni2	0.0251 (7)	0.0303 (8)	0.0229 (6)	−0.0018 (6)	0.0066 (6)	0.0044 (6)
Br2	0.0399 (5)	0.0448 (5)	0.0296 (4)	−0.0011 (4)	0.0159 (4)	0.0011 (4)
C10	0.033 (4)	0.041 (5)	0.016 (3)	0.004 (4)	0.005 (3)	0.007 (3)
N2	0.026 (4)	0.033 (4)	0.023 (3)	0.000 (3)	0.002 (3)	0.005 (3)
C11	0.019 (4)	0.034 (5)	0.029 (4)	0.000 (3)	−0.004 (3)	0.008 (4)
C12	0.028 (4)	0.028 (5)	0.033 (4)	0.004 (4)	0.001 (3)	0.012 (4)
C13	0.023 (4)	0.044 (6)	0.055 (5)	−0.002 (4)	0.006 (4)	0.008 (5)
C14	0.036 (5)	0.033 (6)	0.056 (5)	−0.014 (4)	−0.005 (4)	0.004 (4)
C15	0.040 (5)	0.040 (6)	0.040 (4)	−0.005 (4)	−0.004 (4)	−0.003 (4)
C16	0.026 (4)	0.031 (5)	0.030 (4)	0.008 (3)	0.002 (3)	0.010 (4)
C17	0.044 (5)	0.050 (6)	0.035 (4)	0.003 (4)	0.017 (4)	0.002 (4)
C18	0.040 (5)	0.051 (6)	0.034 (4)	0.004 (4)	0.002 (4)	−0.008 (4)

Geometric parameters (Å, º)

Ni1—C1	1.844 (8)	Ni2—C10	1.845 (8)
Ni1—C1^i	1.844 (8)	Ni2—C10^ii	1.845 (8)
Ni1—Br1	2.3079 (9)	Ni2—Br2	2.3020 (9)
Ni1—Br1^i	2.3080 (9)	Ni2—Br2^ii	2.3020 (9)
C1—N1	1.146 (8)	C10—N2	1.161 (9)
N1—C2	1.411 (9)	N2—C11	1.397 (9)
C2—C3	1.404 (9)	C11—C16	1.398 (9)
C2—C7	1.409 (10)	C11—C12	1.415 (9)
C3—C4	1.387 (10)	C12—C13	1.385 (10)
C3—C8	1.498 (11)	C12—C17	1.522 (10)
C4—C5	1.367 (11)	C13—C14	1.366 (11)
C4—H4A	0.9500	C13—H13A	0.9500
C5—C6	1.385 (10)	C14—C15	1.390 (11)
C5—H5A	0.9500	C14—H14A	0.9500
C6—C7	1.383 (10)	C15—C16	1.391 (10)
C6—H6A	0.9500	C15—H15A	0.9500
C7—C9	1.504 (9)	C16—C18	1.502 (10)
C8—H8A	0.9800	C17—H17A	0.9800
C8—H8B	0.9800	C17—H17B	0.9800
C8—H8C	0.9800	C17—H17C	0.9800
C9—H9A	0.9800	C18—H18A	0.9800
C9—H9B	0.9800	C18—H18B	0.9800
C9—H9C	0.9800	C18—H18C	0.9800
C1—Ni1—C1^i	180.0	C10—Ni2—C10^ii	180.0
C1—Ni1—Br1	90.3 (2)	C10—Ni2—Br2	90.1 (2)
C1^i—Ni1—Br1	89.7 (2)	C10^ii—Ni2—Br2	89.9 (2)
C1—Ni1—Br1^i	89.7 (2)	C10—Ni2—Br2^ii	89.9 (2)
C1^i—Ni1—Br1^i	90.3 (2)	C10^ii—Ni2—Br2^ii	90.1 (2)
Br1—Ni1—Br1^i	180.00 (4)	Br2—Ni2—Br2^ii	180.0
N1—C1—Ni1	179.3 (7)	N2—C10—Ni2	178.7 (7)
C1—N1—C2	178.0 (7)	C10—N2—C11	179.4 (8)
C3—C2—C7	124.4 (6)	N2—C11—C16	118.7 (6)
C3—C2—N1	117.4 (7)	N2—C11—C12	118.3 (6)
C7—C2—N1	118.2 (6)	C16—C11—C12	123.0 (7)
C4—C3—C2	116.2 (7)	C13—C12—C11	117.3 (7)
C4—C3—C8	122.7 (7)	C13—C12—C17	122.1 (7)
C2—C3—C8	121.0 (7)	C11—C12—C17	120.7 (7)
C5—C4—C3	121.4 (7)	C14—C13—C12	120.6 (7)
C5—C4—H4A	119.3	C14—C13—H13A	119.7
C3—C4—H4A	119.3	C12—C13—H13A	119.7
C4—C5—C6	120.7 (7)	C13—C14—C15	121.7 (8)
C4—C5—H5A	119.6	C13—C14—H14A	119.1
C6—C5—H5A	119.6	C15—C14—H14A	119.1
C7—C6—C5	121.8 (7)	C14—C15—C16	120.3 (8)
C7—C6—H6A	119.1	C14—C15—H15A	119.8
C5—C6—H6A	119.1	C16—C15—H15A	119.8
C6—C7—C2	115.5 (6)	C15—C16—C11	117.1 (7)
C6—C7—C9	123.4 (7)	C15—C16—C18	122.6 (7)
C2—C7—C9	121.1 (6)	C11—C16—C18	120.3 (7)
C3—C8—H8A	109.5	C12—C17—H17A	109.5
C3—C8—H8B	109.5	C12—C17—H17B	109.5
H8A—C8—H8B	109.5	H17A—C17—H17B	109.5
C3—C8—H8C	109.5	C12—C17—H17C	109.5
H8A—C8—H8C	109.5	H17A—C17—H17C	109.5
H8B—C8—H8C	109.5	H17B—C17—H17C	109.5
C7—C9—H9A	109.5	C16—C18—H18A	109.5
C7—C9—H9B	109.5	C16—C18—H18B	109.5
H9A—C9—H9B	109.5	H18A—C18—H18B	109.5
C7—C9—H9C	109.5	C16—C18—H18C	109.5
H9A—C9—H9C	109.5	H18A—C18—H18C	109.5
H9B—C9—H9C	109.5	H18B—C18—H18C	109.5
C7—C2—C3—C4	0.7 (11)	N2—C11—C12—C13	179.1 (7)
N1—C2—C3—C4	178.5 (7)	C16—C11—C12—C13	−0.8 (11)
C7—C2—C3—C8	177.7 (8)	N2—C11—C12—C17	−0.4 (10)
N1—C2—C3—C8	−4.4 (11)	C16—C11—C12—C17	179.7 (7)
C2—C3—C4—C5	−1.0 (12)	C11—C12—C13—C14	1.6 (11)
C8—C3—C4—C5	−178.0 (8)	C17—C12—C13—C14	−179.0 (7)
C3—C4—C5—C6	1.1 (13)	C12—C13—C14—C15	−1.6 (13)
C4—C5—C6—C7	−0.9 (13)	C13—C14—C15—C16	0.9 (12)
C5—C6—C7—C2	0.5 (11)	C14—C15—C16—C11	−0.2 (11)
C5—C6—C7—C9	−179.5 (7)	C14—C15—C16—C18	−179.9 (7)
C3—C2—C7—C6	−0.4 (11)	N2—C11—C16—C15	−179.7 (7)
N1—C2—C7—C6	−178.3 (7)	C12—C11—C16—C15	0.2 (11)
C3—C2—C7—C9	179.6 (7)	N2—C11—C16—C18	0.0 (10)
N1—C2—C7—C9	1.8 (11)	C12—C11—C16—C18	179.9 (7)

Symmetry codes: (i) −x+2, −y, −z+2; (ii) −x+2, −y+2, −z+1.