3-Ferrocenyl-5-methyl-1H-pyrazole

Shi, Y.-C.; Zhu, B.-B.; Sui, C.-X.

doi:10.1107/S1600536806034143

3-Ferrocenyl-5-methyl-1H-pyrazole

The title compound, [Fe(C₅H₅)(C₉H₉N₂)], has four molecules in the asymmetric unit and exists in the form of an R₄⁴(12) tetramer as tautomeric 3-ferrocenyl-5-methyl-1H-pyrazole and 5-ferrocenyl-3-methyl-1H-pyrazole (3:1). In a unit cell, two tetramers are linked by C—H

π hydrogen bonds involving the cyclopentadienyl rings as acceptors into a double chain in the [010] direction.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806034143/ng2067sup1.cif Contains datablocks I, global
	Structure factor file (CIF format) https://doi.org/10.1107/S1600536806034143/ng2067Isup2.hkl Contains datablock I

CCDC reference: 621425

checkCIF report

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.009 Å
R factor = 0.058
wR factor = 0.152
Data-to-parameter ratio = 15.2

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.50 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.83 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C24
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C25
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C28
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C38
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C41
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C42
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C52
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Fe2
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Fe3
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Fe4
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.32
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  14 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  13 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Computing details top

Data collection: CAD-4 Software (Enraf–Nonius, 1989); cell refinement: CAD-4 Software; data reduction: XCAD4 (Harms & Wocadlo, 1995); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2003); software used to prepare material for publication: PLATON.

3-Ferrocenyl-5-methyl-1H-pyrazole top

Crystal data top

[Fe(C₅H₅)(C₉H₉N₂)]	Z = 8
M_r = 266.12	F(000) = 1104
Triclinic, P1	D_x = 1.446 Mg m⁻³
a = 11.533 (2) Å	Mo Kα radiation, λ = 0.71073 Å
b = 13.375 (3) Å	Cell parameters from 25 reflections
c = 17.109 (3) Å	θ = 10–12°
α = 70.99 (3)°	µ = 1.21 mm⁻¹
β = 78.50 (3)°	T = 295 K
γ = 86.16 (3)°	Prism, orange-yellow
V = 2445.1 (10) Å³	0.40 × 0.20 × 0.10 mm

Data collection top

Enraf–Nonius CAD-4 diffractometer	6355 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	R_int = 0.031
Graphite monochromator	θ_max = 26.0°, θ_min = 1.3°
ω/2θ scans	h = 0→14
Absorption correction: psi scan via ψ scan (North et al., 1968)	k = −16→16
T_min = 0.743, T_max = 0.882	l = −20→21
10086 measured reflections	3 standard reflections every 200 reflections
9581 independent reflections	intensity decay: none

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)] = 0.058	Hydrogen site location: inferred from neighbouring sites
wR(F²) = 0.152	H atoms treated by a mixture of independent and constrained refinement
S = 1.04	w = 1/[σ²(F_o²) + (0.0702P)² + 0.8041P] where P = (F_o² + 2F_c²)/3
9581 reflections	(Δ/σ)_max < 0.001
629 parameters	Δρ_max = 0.50 e Å⁻³
1 restraint	Δρ_min = −0.69 e Å⁻³

Special details top

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

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

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

	x	y	z	U_iso*/U_eq
Fe1	0.51859 (5)	0.84995 (5)	0.16719 (4)	0.04227 (18)
N1	0.6874 (3)	0.5898 (3)	0.4140 (2)	0.0449 (9)
N2	0.6747 (3)	0.6162 (3)	0.3322 (2)	0.0434 (9)
C1	0.5696 (5)	0.6034 (4)	0.5472 (3)	0.0608 (14)
H1A	0.6159	0.5444	0.5737	0.091*
H1B	0.4875	0.5904	0.5720	0.091*
H1C	0.5942	0.6662	0.5549	0.091*
C2	0.5871 (4)	0.6179 (4)	0.4553 (3)	0.0460 (11)
C3	0.5095 (4)	0.6618 (4)	0.3995 (3)	0.0496 (12)
H3	0.4336	0.6872	0.4127	0.060*
C4	0.5670 (4)	0.6599 (3)	0.3216 (3)	0.0414 (11)
C5	0.5290 (4)	0.6958 (3)	0.2409 (3)	0.0415 (11)
C6	0.4098 (4)	0.7236 (4)	0.2300 (3)	0.0514 (13)
H6	0.3450	0.7211	0.2729	0.062*
C7	0.4075 (5)	0.7554 (4)	0.1434 (4)	0.0631 (15)
H7	0.3407	0.7771	0.1194	0.076*
C8	0.5236 (5)	0.7489 (4)	0.0991 (4)	0.0621 (14)
H8	0.5467	0.7666	0.0410	0.075*
C9	0.5984 (4)	0.7108 (4)	0.1591 (3)	0.0506 (12)
H9	0.6791	0.6978	0.1470	0.061*
C10	0.6463 (5)	0.9592 (4)	0.1467 (3)	0.0562 (13)
H10	0.7276	0.9497	0.1333	0.067*
C11	0.5788 (5)	0.9368 (4)	0.2282 (3)	0.0526 (13)
H11	0.6073	0.9088	0.2781	0.063*
C12	0.4603 (5)	0.9640 (4)	0.2213 (3)	0.0565 (13)
H12	0.3968	0.9581	0.2657	0.068*
C13	0.4553 (5)	1.0018 (4)	0.1351 (4)	0.0643 (15)
H13	0.3875	1.0250	0.1128	0.077*
C14	0.5696 (5)	0.9989 (4)	0.0884 (3)	0.0632 (15)
H14	0.5910	1.0192	0.0300	0.076*
Fe2	0.98426 (6)	0.77488 (5)	0.02310 (4)	0.04375 (19)
N4	0.8839 (3)	0.5497 (3)	0.2363 (2)	0.0389 (8)
N3	0.8948 (3)	0.4439 (3)	0.2695 (3)	0.0422 (9)
C15	1.0311 (5)	0.2933 (4)	0.2726 (4)	0.0663 (15)
H15A	1.0598	0.2773	0.3243	0.100*
H15B	1.0913	0.2773	0.2308	0.100*
H15C	0.9620	0.2516	0.2819	0.100*
C16	1.0000 (4)	0.4078 (3)	0.2429 (3)	0.0404 (10)
C17	1.0649 (4)	0.4950 (4)	0.1896 (3)	0.0455 (11)
H17	1.1427	0.4960	0.1612	0.055*
C18	0.9896 (3)	0.5812 (3)	0.1875 (2)	0.0326 (9)
C19	1.0136 (4)	0.6930 (3)	0.1413 (3)	0.0372 (10)
C20	1.1217 (4)	0.7340 (4)	0.0864 (3)	0.0491 (12)
H20	1.1879	0.6947	0.0734	0.059*
C21	1.1103 (5)	0.8458 (4)	0.0550 (3)	0.0587 (15)
H21	1.1680	0.8926	0.0179	0.070*
C22	0.9963 (5)	0.8735 (4)	0.0899 (3)	0.0554 (13)
H22	0.9657	0.9417	0.0797	0.066*
C23	0.9371 (4)	0.7803 (3)	0.1428 (3)	0.0418 (11)
H23	0.8605	0.7764	0.1737	0.050*
C24	1.0273 (7)	0.7860 (11)	−0.0991 (4)	0.114 (4)
H24	1.1011	0.8065	−0.1328	0.137*
C25	0.9314 (9)	0.8529 (6)	−0.0873 (4)	0.101 (3)
H25	0.9288	0.9259	−0.1119	0.121*
C26	0.8404 (6)	0.7882 (7)	−0.0313 (4)	0.082 (2)
H26	0.7656	0.8105	−0.0112	0.099*
C27	0.8803 (8)	0.6876 (6)	−0.0113 (4)	0.091 (2)
H27	0.8371	0.6287	0.0250	0.109*
C28	0.9925 (9)	0.6859 (8)	−0.0524 (6)	0.109 (3)
H28	1.0389	0.6256	−0.0492	0.131*
Fe3	1.02652 (6)	0.07421 (5)	0.63388 (4)	0.04404 (19)
N5	0.8211 (3)	0.4335 (3)	0.5232 (2)	0.0410 (9)
N6	0.8175 (3)	0.3299 (3)	0.5301 (2)	0.0374 (8)
C29	0.8853 (5)	0.5563 (4)	0.5879 (3)	0.0563 (13)
H29A	0.8820	0.6079	0.5341	0.085*
H29B	0.9605	0.5606	0.6026	0.085*
H29C	0.8232	0.5697	0.6297	0.085*
C30	0.8704 (4)	0.4488 (3)	0.5835 (3)	0.0413 (10)
C31	0.9000 (4)	0.3507 (3)	0.6322 (3)	0.0417 (11)
H31	0.9352	0.3350	0.6792	0.050*
C32	0.8666 (3)	0.2790 (3)	0.5972 (3)	0.0357 (10)
C33	0.8755 (4)	0.1637 (3)	0.6228 (3)	0.0402 (10)
C34	0.8918 (4)	0.1013 (4)	0.5682 (3)	0.0495 (12)
H34	0.9003	0.1283	0.5068	0.059*
C35	0.8950 (5)	−0.0062 (4)	0.6175 (4)	0.0592 (14)
H35	0.9056	−0.0666	0.5961	0.071*
C36	0.8801 (5)	−0.0119 (4)	0.7021 (4)	0.0625 (15)
H36	0.8788	−0.0769	0.7500	0.075*
C37	0.8692 (4)	0.0929 (4)	0.7067 (3)	0.0487 (12)
H37	0.8584	0.1128	0.7580	0.058*
C38	1.1792 (5)	0.1323 (7)	0.5541 (5)	0.097 (2)
H38	1.1863	0.1751	0.4948	0.116*
C39	1.1865 (5)	0.0251 (6)	0.5840 (5)	0.083 (2)
H39	1.1992	−0.0222	0.5498	0.099*
C40	1.1719 (5)	−0.0063 (5)	0.6714 (5)	0.081 (2)
H40	1.1745	−0.0788	0.7098	0.097*
C41	1.1568 (5)	0.0872 (8)	0.6932 (5)	0.098 (3)
H41	1.1461	0.0916	0.7503	0.117*
C42	1.1622 (6)	0.1710 (6)	0.6208 (8)	0.101 (3)
H42	1.1552	0.2458	0.6170	0.121*
Fe4	0.51868 (6)	0.35122 (6)	0.16261 (4)	0.04432 (19)
N7	0.6857 (3)	0.2463 (3)	0.4364 (2)	0.0379 (9)
N8	0.7093 (3)	0.2990 (3)	0.3532 (2)	0.0370 (8)
C43	0.5647 (6)	0.1003 (4)	0.5437 (3)	0.0706 (17)
H43A	0.6013	0.0319	0.5523	0.106*
H43B	0.4803	0.0928	0.5542	0.106*
H43C	0.5860	0.1324	0.5815	0.106*
C44	0.6062 (4)	0.1686 (3)	0.4548 (3)	0.0420 (11)
C45	0.5782 (4)	0.1705 (3)	0.3802 (3)	0.0428 (11)
H45	0.5259	0.1260	0.3727	0.051*
C46	0.6437 (3)	0.2526 (3)	0.3179 (3)	0.0341 (9)
C47	0.6523 (4)	0.2871 (3)	0.2268 (3)	0.0389 (10)
C48	0.6842 (4)	0.3896 (4)	0.1692 (3)	0.0522 (13)
H48	0.7037	0.4475	0.1828	0.063*
C49	0.6808 (4)	0.3875 (5)	0.0877 (3)	0.0660 (16)
H49	0.6986	0.4439	0.0381	0.079*
C50	0.6456 (5)	0.2850 (5)	0.0938 (3)	0.0631 (15)
H50	0.6355	0.2628	0.0495	0.076*
C51	0.6291 (4)	0.2237 (4)	0.1787 (3)	0.0512 (12)
H51	0.6066	0.1530	0.2003	0.061*
C52	0.3505 (5)	0.2977 (6)	0.1874 (5)	0.083 (2)
H52	0.3288	0.2284	0.1970	0.100*
C53	0.3680 (5)	0.3424 (6)	0.2487 (4)	0.0762 (18)
H53	0.3604	0.3072	0.3062	0.091*
C54	0.3980 (5)	0.4469 (6)	0.2087 (4)	0.0767 (19)
H54	0.4133	0.4946	0.2346	0.092*
C55	0.4018 (5)	0.4697 (5)	0.1221 (4)	0.0748 (17)
H55	0.4208	0.5344	0.0806	0.090*
C56	0.3720 (5)	0.3777 (6)	0.1098 (4)	0.0773 (19)
H56	0.3672	0.3705	0.0583	0.093*
H3N	0.832 (6)	0.410 (5)	0.296 (4)	0.093*
H5N	0.799 (6)	0.480 (5)	0.483 (4)	0.093*
H2N	0.732 (4)	0.603 (5)	0.298 (3)	0.093*
H7N	0.714 (5)	0.270 (5)	0.471 (4)	0.093*

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Fe1	0.0300 (3)	0.0514 (4)	0.0457 (4)	0.0000 (3)	−0.0166 (3)	−0.0105 (3)
N1	0.038 (2)	0.042 (2)	0.047 (2)	0.0070 (17)	−0.0062 (18)	−0.0059 (18)
N2	0.026 (2)	0.046 (2)	0.049 (2)	0.0049 (17)	−0.0029 (17)	−0.0071 (19)
C1	0.056 (3)	0.069 (4)	0.052 (3)	0.016 (3)	−0.009 (3)	−0.017 (3)
C2	0.038 (3)	0.041 (3)	0.055 (3)	0.008 (2)	−0.005 (2)	−0.013 (2)
C3	0.035 (3)	0.052 (3)	0.055 (3)	0.009 (2)	−0.005 (2)	−0.011 (2)
C4	0.027 (2)	0.039 (2)	0.054 (3)	0.0009 (19)	−0.006 (2)	−0.011 (2)
C5	0.030 (2)	0.042 (3)	0.052 (3)	−0.0009 (19)	−0.009 (2)	−0.014 (2)
C6	0.027 (2)	0.053 (3)	0.076 (4)	−0.004 (2)	−0.014 (2)	−0.019 (3)
C7	0.045 (3)	0.073 (4)	0.083 (4)	−0.001 (3)	−0.035 (3)	−0.028 (3)
C8	0.057 (3)	0.079 (4)	0.062 (3)	−0.001 (3)	−0.022 (3)	−0.030 (3)
C9	0.038 (3)	0.061 (3)	0.059 (3)	0.005 (2)	−0.017 (2)	−0.023 (3)
C10	0.043 (3)	0.052 (3)	0.066 (4)	−0.012 (2)	−0.014 (3)	−0.003 (3)
C11	0.057 (3)	0.048 (3)	0.056 (3)	−0.006 (2)	−0.029 (3)	−0.010 (2)
C12	0.050 (3)	0.057 (3)	0.064 (3)	−0.001 (2)	−0.011 (3)	−0.021 (3)
C13	0.060 (4)	0.060 (3)	0.073 (4)	0.015 (3)	−0.035 (3)	−0.010 (3)
C14	0.070 (4)	0.059 (3)	0.047 (3)	−0.010 (3)	−0.015 (3)	0.007 (3)
Fe2	0.0348 (4)	0.0530 (4)	0.0407 (4)	−0.0085 (3)	−0.0099 (3)	−0.0080 (3)
N4	0.0268 (18)	0.038 (2)	0.046 (2)	−0.0028 (15)	−0.0039 (16)	−0.0070 (17)
N3	0.0244 (19)	0.041 (2)	0.058 (3)	−0.0043 (16)	−0.0076 (17)	−0.0099 (19)
C15	0.057 (3)	0.048 (3)	0.091 (4)	0.008 (3)	−0.018 (3)	−0.016 (3)
C16	0.035 (2)	0.035 (2)	0.051 (3)	0.0026 (19)	−0.014 (2)	−0.012 (2)
C17	0.025 (2)	0.051 (3)	0.057 (3)	0.003 (2)	−0.005 (2)	−0.015 (2)
C18	0.024 (2)	0.039 (2)	0.034 (2)	−0.0029 (17)	−0.0057 (17)	−0.0101 (18)
C19	0.030 (2)	0.044 (3)	0.036 (2)	−0.0065 (19)	−0.0086 (18)	−0.009 (2)
C20	0.030 (2)	0.066 (3)	0.045 (3)	−0.015 (2)	−0.007 (2)	−0.005 (2)
C21	0.054 (3)	0.062 (3)	0.054 (3)	−0.032 (3)	−0.020 (3)	0.001 (3)
C22	0.066 (4)	0.038 (3)	0.063 (3)	−0.009 (2)	−0.021 (3)	−0.010 (2)
C23	0.041 (3)	0.040 (3)	0.044 (3)	−0.003 (2)	−0.009 (2)	−0.011 (2)
C24	0.067 (5)	0.231 (12)	0.044 (4)	−0.043 (7)	−0.002 (4)	−0.040 (6)
C25	0.158 (8)	0.075 (5)	0.065 (4)	−0.032 (5)	−0.070 (5)	0.018 (4)
C26	0.051 (4)	0.131 (6)	0.078 (5)	0.012 (4)	−0.035 (3)	−0.041 (5)
C27	0.122 (7)	0.088 (5)	0.071 (5)	−0.044 (5)	−0.047 (5)	−0.012 (4)
C28	0.118 (8)	0.144 (8)	0.105 (7)	0.049 (6)	−0.055 (6)	−0.082 (6)
Fe3	0.0403 (4)	0.0439 (4)	0.0572 (4)	0.0123 (3)	−0.0265 (3)	−0.0209 (3)
N5	0.035 (2)	0.038 (2)	0.053 (2)	0.0087 (17)	−0.0149 (18)	−0.0169 (18)
N6	0.0334 (19)	0.037 (2)	0.046 (2)	0.0078 (16)	−0.0176 (17)	−0.0147 (17)
C29	0.054 (3)	0.051 (3)	0.074 (4)	0.005 (2)	−0.016 (3)	−0.033 (3)
C30	0.034 (2)	0.042 (3)	0.052 (3)	0.002 (2)	−0.008 (2)	−0.021 (2)
C31	0.040 (3)	0.047 (3)	0.044 (3)	0.002 (2)	−0.020 (2)	−0.016 (2)
C32	0.025 (2)	0.042 (2)	0.041 (2)	0.0062 (18)	−0.0090 (18)	−0.014 (2)
C33	0.031 (2)	0.038 (2)	0.053 (3)	0.0074 (19)	−0.018 (2)	−0.013 (2)
C34	0.052 (3)	0.047 (3)	0.061 (3)	0.010 (2)	−0.034 (3)	−0.021 (2)
C35	0.060 (3)	0.045 (3)	0.088 (4)	0.008 (2)	−0.041 (3)	−0.027 (3)
C36	0.050 (3)	0.043 (3)	0.082 (4)	−0.002 (2)	−0.021 (3)	0.002 (3)
C37	0.043 (3)	0.054 (3)	0.048 (3)	0.007 (2)	−0.014 (2)	−0.012 (2)
C38	0.043 (4)	0.116 (7)	0.110 (6)	0.004 (4)	−0.016 (4)	−0.006 (5)
C39	0.043 (3)	0.118 (6)	0.119 (6)	0.028 (4)	−0.028 (4)	−0.079 (5)
C40	0.056 (4)	0.071 (4)	0.111 (6)	0.026 (3)	−0.047 (4)	−0.011 (4)
C41	0.048 (4)	0.180 (9)	0.115 (6)	0.028 (5)	−0.046 (4)	−0.102 (6)
C42	0.044 (4)	0.071 (5)	0.207 (10)	0.001 (3)	−0.035 (5)	−0.063 (6)
Fe4	0.0319 (3)	0.0611 (4)	0.0438 (4)	0.0019 (3)	−0.0138 (3)	−0.0184 (3)
N7	0.035 (2)	0.042 (2)	0.037 (2)	−0.0034 (16)	−0.0114 (16)	−0.0091 (17)
N8	0.0308 (19)	0.042 (2)	0.035 (2)	−0.0046 (16)	−0.0079 (15)	−0.0071 (16)
C43	0.096 (5)	0.058 (3)	0.048 (3)	−0.025 (3)	−0.008 (3)	−0.002 (3)
C44	0.043 (3)	0.035 (2)	0.042 (3)	−0.005 (2)	−0.005 (2)	−0.005 (2)
C45	0.044 (3)	0.037 (2)	0.047 (3)	−0.011 (2)	−0.011 (2)	−0.009 (2)
C46	0.026 (2)	0.036 (2)	0.039 (2)	0.0012 (17)	−0.0071 (18)	−0.0097 (19)
C47	0.029 (2)	0.047 (3)	0.041 (2)	0.0029 (19)	−0.0078 (19)	−0.013 (2)
C48	0.039 (3)	0.061 (3)	0.048 (3)	−0.013 (2)	−0.016 (2)	0.001 (2)
C49	0.044 (3)	0.100 (5)	0.037 (3)	−0.010 (3)	−0.007 (2)	0.002 (3)
C50	0.045 (3)	0.099 (5)	0.051 (3)	0.007 (3)	−0.007 (2)	−0.035 (3)
C51	0.043 (3)	0.059 (3)	0.059 (3)	0.007 (2)	−0.011 (2)	−0.029 (3)
C52	0.030 (3)	0.088 (5)	0.134 (7)	−0.009 (3)	−0.010 (3)	−0.040 (5)
C53	0.038 (3)	0.119 (6)	0.065 (4)	0.016 (3)	−0.003 (3)	−0.027 (4)
C54	0.052 (4)	0.107 (5)	0.094 (5)	0.026 (4)	−0.026 (3)	−0.060 (4)
C55	0.052 (4)	0.081 (4)	0.092 (5)	0.018 (3)	−0.031 (3)	−0.022 (4)
C56	0.045 (3)	0.131 (6)	0.078 (4)	0.022 (4)	−0.036 (3)	−0.054 (4)

Geometric parameters (Å, º) top

Fe1—C11	2.027 (5)	Fe3—C41	2.019 (5)
Fe1—C6	2.037 (5)	Fe3—C38	2.025 (7)
Fe1—C7	2.041 (5)	Fe3—C42	2.028 (6)
Fe1—C12	2.043 (5)	Fe3—C35	2.030 (5)
Fe1—C8	2.043 (5)	Fe3—C40	2.030 (5)
Fe1—C10	2.044 (5)	Fe3—C39	2.034 (6)
Fe1—C5	2.047 (5)	Fe3—C36	2.035 (5)
Fe1—C13	2.048 (5)	Fe3—C37	2.037 (5)
Fe1—C9	2.054 (5)	Fe3—C34	2.041 (4)
Fe1—C14	2.055 (5)	Fe3—C33	2.051 (4)
N1—N2	1.362 (5)	N5—N6	1.355 (5)
N1—C2	1.331 (6)	N5—H5N	0.83 (6)
N2—C4	1.357 (5)	N5—C30	1.346 (6)
N2—H2N	0.84 (3)	N6—C32	1.341 (5)
C1—C2	1.493 (7)	C29—C30	1.487 (6)
C1—H1A	0.9600	C29—H29A	0.9600
C1—H1B	0.9600	C29—H29B	0.9600
C1—H1C	0.9600	C29—H29C	0.9600
C2—C3	1.401 (6)	C30—C31	1.369 (6)
C3—C4	1.372 (6)	C31—C32	1.394 (6)
C3—H3	0.9300	C31—H31	0.9300
C4—C5	1.453 (6)	C32—C33	1.462 (6)
C5—C9	1.426 (7)	C33—C34	1.422 (6)
C5—C6	1.432 (6)	C33—C37	1.430 (6)
C6—C7	1.407 (7)	C34—C35	1.412 (7)
C6—H6	0.9300	C34—H34	0.9800
C7—C8	1.414 (8)	C35—C36	1.400 (8)
C7—H7	0.9300	C35—H35	0.9800
C8—C9	1.418 (7)	C36—C37	1.426 (7)
C8—H8	0.9300	C36—H36	0.9800
C9—H9	0.9300	C37—H37	0.9800
C10—C11	1.402 (7)	C38—C39	1.359 (9)
C10—C14	1.416 (7)	C38—C42	1.374 (10)
C10—H10	0.9300	C38—H38	0.9800
C11—C12	1.409 (7)	C39—C40	1.392 (9)
C11—H11	0.9300	C39—H39	0.9800
C12—C13	1.406 (7)	C40—C41	1.409 (9)
C12—H12	0.9300	C40—H40	0.9800
C13—C14	1.405 (8)	C41—C42	1.366 (11)
C13—H13	0.9300	C41—H41	0.9800
C14—H14	0.9300	C42—H42	0.9800
Fe2—C28	2.008 (7)	Fe4—C53	2.025 (6)
Fe2—C24	2.009 (6)	Fe4—C52	2.028 (5)
Fe2—C27	2.016 (6)	Fe4—C56	2.031 (5)
Fe2—C26	2.029 (5)	Fe4—C50	2.032 (5)
Fe2—C25	2.030 (6)	Fe4—C49	2.033 (5)
Fe2—C22	2.034 (5)	Fe4—C51	2.037 (5)
Fe2—C23	2.035 (5)	Fe4—C48	2.043 (5)
Fe2—C21	2.037 (5)	Fe4—C54	2.044 (6)
Fe2—C20	2.041 (5)	Fe4—C55	2.044 (6)
Fe2—C19	2.045 (4)	Fe4—C47	2.050 (4)
N3—N4	1.350 (5)	N7—N8	1.347 (5)
N3—C16	1.325 (6)	N7—C44	1.349 (5)
N3—H3N	0.84 (6)	N7—H7N	0.87 (6)
N4—C18	1.339 (5)	N8—C46	1.345 (5)
C15—C16	1.491 (6)	C43—C44	1.496 (6)
C15—H15A	0.9600	C43—H43A	0.9600
C15—H15B	0.9600	C43—H43B	0.9600
C15—H15C	0.9600	C43—H43C	0.9600
C16—C17	1.380 (6)	C44—C45	1.370 (6)
C17—C18	1.391 (6)	C45—C46	1.394 (6)
C17—H17	0.9300	C45—H45	0.9300
C18—C19	1.462 (6)	C46—C47	1.458 (6)
C19—C23	1.419 (6)	C47—C48	1.425 (6)
C19—C20	1.423 (6)	C47—C51	1.429 (6)
C20—C21	1.422 (7)	C48—C49	1.413 (7)
C20—H20	0.9300	C48—H48	0.9300
C21—C22	1.410 (7)	C49—C50	1.420 (8)
C21—H21	0.9300	C49—H49	0.9300
C22—C23	1.405 (6)	C50—C51	1.396 (7)
C22—H22	0.9300	C50—H50	0.9300
C23—H23	0.9300	C51—H51	0.9300
C24—C28	1.357 (11)	C52—C56	1.395 (9)
C24—C25	1.400 (11)	C52—C53	1.417 (9)
C24—H24	0.9300	C52—H52	0.9300
C25—C26	1.397 (10)	C53—C54	1.374 (9)
C25—H25	0.9300	C53—H53	0.9300
C26—C27	1.349 (9)	C54—C55	1.404 (8)
C26—H26	0.9300	C54—H54	0.9300
C27—C28	1.347 (11)	C55—C56	1.390 (8)
C27—H27	0.9300	C55—H55	0.9300
C28—H28	0.9300	C56—H56	0.9300

C11—Fe1—C6	121.7 (2)	C41—Fe3—C38	66.6 (3)
C11—Fe1—C7	158.5 (2)	C41—Fe3—C42	39.5 (3)
C6—Fe1—C7	40.4 (2)	C38—Fe3—C42	39.6 (3)
C11—Fe1—C12	40.5 (2)	C41—Fe3—C35	152.6 (4)
C6—Fe1—C12	105.9 (2)	C38—Fe3—C35	129.4 (3)
C7—Fe1—C12	123.2 (2)	C42—Fe3—C35	166.6 (4)
C11—Fe1—C8	158.5 (2)	C41—Fe3—C40	40.7 (3)
C6—Fe1—C8	68.3 (2)	C38—Fe3—C40	66.9 (3)
C7—Fe1—C8	40.5 (2)	C42—Fe3—C40	67.3 (3)
C12—Fe1—C8	160.4 (2)	C35—Fe3—C40	118.9 (2)
C11—Fe1—C10	40.3 (2)	C41—Fe3—C39	67.1 (3)
C6—Fe1—C10	158.6 (2)	C38—Fe3—C39	39.1 (3)
C7—Fe1—C10	160.1 (2)	C42—Fe3—C39	66.3 (3)
C12—Fe1—C10	67.7 (2)	C35—Fe3—C39	109.9 (2)
C8—Fe1—C10	124.3 (2)	C40—Fe3—C39	40.1 (3)
C11—Fe1—C5	105.47 (19)	C41—Fe3—C36	119.1 (3)
C6—Fe1—C5	41.06 (17)	C38—Fe3—C36	166.6 (3)
C7—Fe1—C5	68.5 (2)	C42—Fe3—C36	152.0 (4)
C12—Fe1—C5	120.1 (2)	C35—Fe3—C36	40.3 (2)
C8—Fe1—C5	68.7 (2)	C40—Fe3—C36	108.7 (2)
C10—Fe1—C5	122.90 (19)	C39—Fe3—C36	129.6 (3)
C11—Fe1—C13	67.7 (2)	C41—Fe3—C37	107.8 (2)
C6—Fe1—C13	121.8 (2)	C38—Fe3—C37	151.7 (3)
C7—Fe1—C13	109.1 (2)	C42—Fe3—C37	118.1 (3)
C12—Fe1—C13	40.2 (2)	C35—Fe3—C37	68.7 (2)
C8—Fe1—C13	125.7 (2)	C40—Fe3—C37	128.2 (3)
C10—Fe1—C13	67.4 (2)	C39—Fe3—C37	166.8 (3)
C5—Fe1—C13	156.5 (2)	C36—Fe3—C37	41.0 (2)
C11—Fe1—C9	121.8 (2)	C41—Fe3—C34	165.5 (3)
C6—Fe1—C9	68.3 (2)	C38—Fe3—C34	109.5 (3)
C7—Fe1—C9	67.9 (2)	C42—Fe3—C34	128.7 (3)
C12—Fe1—C9	156.7 (2)	C35—Fe3—C34	40.60 (19)
C8—Fe1—C9	40.49 (19)	C40—Fe3—C34	152.3 (3)
C10—Fe1—C9	109.0 (2)	C39—Fe3—C34	119.5 (2)
C5—Fe1—C9	40.69 (18)	C36—Fe3—C34	68.1 (2)
C13—Fe1—C9	162.0 (2)	C37—Fe3—C34	68.6 (2)
C11—Fe1—C14	68.1 (2)	C41—Fe3—C33	127.6 (3)
C6—Fe1—C14	158.2 (2)	C38—Fe3—C33	118.8 (3)
C7—Fe1—C14	124.2 (2)	C42—Fe3—C33	108.3 (2)
C12—Fe1—C14	67.8 (2)	C35—Fe3—C33	68.55 (19)
C8—Fe1—C14	110.1 (2)	C40—Fe3—C33	166.1 (3)
C10—Fe1—C14	40.4 (2)	C39—Fe3—C33	151.8 (3)
C5—Fe1—C14	160.4 (2)	C36—Fe3—C33	68.57 (19)
C13—Fe1—C14	40.0 (2)	C37—Fe3—C33	40.96 (17)
C9—Fe1—C14	125.7 (2)	C34—Fe3—C33	40.66 (18)
C2—N1—N2	106.2 (4)	C30—N5—N6	112.2 (4)
C4—N2—N1	111.3 (4)	C30—N5—H5N	127 (4)
C4—N2—H2N	131 (4)	N6—N5—H5N	120 (4)
N1—N2—H2N	117 (4)	C32—N6—N5	104.8 (3)
C2—C1—H1A	109.5	C30—C29—H29A	109.5
C2—C1—H1B	109.5	C30—C29—H29B	109.5
H1A—C1—H1B	109.5	H29A—C29—H29B	109.5
C2—C1—H1C	109.5	C30—C29—H29C	109.5
H1A—C1—H1C	109.5	H29A—C29—H29C	109.5
H1B—C1—H1C	109.5	H29B—C29—H29C	109.5
N1—C2—C3	109.6 (4)	N5—C30—C31	106.4 (4)
N1—C2—C1	121.6 (4)	N5—C30—C29	121.9 (4)
C3—C2—C1	128.9 (4)	C31—C30—C29	131.7 (4)
C4—C3—C2	106.8 (4)	C30—C31—C32	106.1 (4)
C4—C3—H3	126.6	C30—C31—H31	126.9
C2—C3—H3	126.6	C32—C31—H31	126.9
N2—C4—C3	106.0 (4)	N6—C32—C31	110.4 (4)
N2—C4—C5	123.4 (4)	N6—C32—C33	118.9 (4)
C3—C4—C5	130.5 (4)	C31—C32—C33	130.7 (4)
C9—C5—C6	106.9 (4)	C34—C33—C37	107.4 (4)
C9—C5—C4	128.6 (4)	C34—C33—C32	126.0 (4)
C6—C5—C4	124.6 (4)	C37—C33—C32	126.7 (4)
C9—C5—Fe1	69.9 (3)	C34—C33—Fe3	69.3 (2)
C6—C5—Fe1	69.1 (3)	C37—C33—Fe3	69.0 (2)
C4—C5—Fe1	125.7 (3)	C32—C33—Fe3	127.1 (3)
C7—C6—C5	108.3 (5)	C35—C34—C33	108.4 (4)
C7—C6—Fe1	70.0 (3)	C35—C34—Fe3	69.3 (3)
C5—C6—Fe1	69.9 (3)	C33—C34—Fe3	70.0 (2)
C7—C6—H6	125.9	C35—C34—H34	125.8
C5—C6—H6	125.9	C33—C34—H34	125.8
Fe1—C6—H6	125.9	Fe3—C34—H34	125.8
C6—C7—C8	108.6 (4)	C36—C35—C34	108.4 (5)
C6—C7—Fe1	69.6 (3)	C36—C35—Fe3	70.0 (3)
C8—C7—Fe1	69.8 (3)	C34—C35—Fe3	70.1 (3)
C6—C7—H7	125.7	C36—C35—H35	125.8
C8—C7—H7	125.7	C34—C35—H35	125.8
Fe1—C7—H7	126.4	Fe3—C35—H35	125.8
C7—C8—C9	107.7 (5)	C35—C36—C37	108.5 (4)
C7—C8—Fe1	69.7 (3)	C35—C36—Fe3	69.7 (3)
C9—C8—Fe1	70.2 (3)	C37—C36—Fe3	69.6 (3)
C7—C8—H8	126.1	C35—C36—H36	125.7
C9—C8—H8	126.1	C37—C36—H36	125.7
Fe1—C8—H8	125.6	Fe3—C36—H36	125.7
C8—C9—C5	108.5 (4)	C36—C37—C33	107.4 (5)
C8—C9—Fe1	69.4 (3)	C36—C37—Fe3	69.4 (3)
C5—C9—Fe1	69.4 (3)	C33—C37—Fe3	70.0 (3)
C8—C9—H9	125.7	C36—C37—H37	126.3
C5—C9—H9	125.7	C33—C37—H37	126.3
Fe1—C9—H9	127.1	Fe3—C37—H37	126.3
C11—C10—C14	108.3 (5)	C39—C38—C42	108.8 (7)
C11—C10—Fe1	69.2 (3)	C39—C38—Fe3	70.8 (4)
C14—C10—Fe1	70.2 (3)	C42—C38—Fe3	70.3 (4)
C11—C10—H10	125.8	C39—C38—H38	125.6
C14—C10—H10	125.8	C42—C38—H38	125.6
Fe1—C10—H10	126.3	Fe3—C38—H38	125.6
C10—C11—C12	108.1 (4)	C38—C39—C40	108.7 (6)
C10—C11—Fe1	70.5 (3)	C38—C39—Fe3	70.1 (4)
C12—C11—Fe1	70.3 (3)	C40—C39—Fe3	69.8 (3)
C10—C11—H11	125.9	C38—C39—H39	125.6
C12—C11—H11	125.9	C40—C39—H39	125.6
Fe1—C11—H11	124.8	Fe3—C39—H39	125.6
C13—C12—C11	107.6 (5)	C39—C40—C41	106.1 (6)
C13—C12—Fe1	70.1 (3)	C39—C40—Fe3	70.1 (3)
C11—C12—Fe1	69.1 (3)	C41—C40—Fe3	69.2 (3)
C13—C12—H12	126.2	C39—C40—H40	126.9
C11—C12—H12	126.2	C41—C40—H40	126.9
Fe1—C12—H12	126.1	Fe3—C40—H40	126.9
C14—C13—C12	108.9 (5)	C42—C41—C40	108.2 (7)
C14—C13—Fe1	70.3 (3)	C42—C41—Fe3	70.6 (4)
C12—C13—Fe1	69.7 (3)	C40—C41—Fe3	70.1 (3)
C14—C13—H13	125.6	C42—C41—H41	125.9
C12—C13—H13	125.6	C40—C41—H41	125.9
Fe1—C13—H13	126.1	Fe3—C41—H41	125.9
C13—C14—C10	107.1 (5)	C41—C42—C38	108.3 (7)
C13—C14—Fe1	69.7 (3)	C41—C42—Fe3	69.9 (4)
C10—C14—Fe1	69.4 (3)	C38—C42—Fe3	70.1 (4)
C13—C14—H14	126.4	C41—C42—H42	125.9
C10—C14—H14	126.4	C38—C42—H42	125.9
Fe1—C14—H14	126.0	Fe3—C42—H42	125.9
C28—Fe2—C24	39.5 (3)	C53—Fe4—C52	40.9 (3)
C28—Fe2—C27	39.1 (3)	C53—Fe4—C56	67.7 (3)
C24—Fe2—C27	66.4 (3)	C52—Fe4—C56	40.2 (3)
C28—Fe2—C26	65.9 (3)	C53—Fe4—C50	151.8 (3)
C24—Fe2—C26	67.3 (3)	C52—Fe4—C50	117.9 (3)
C27—Fe2—C26	38.9 (3)	C56—Fe4—C50	108.9 (2)
C28—Fe2—C25	66.7 (3)	C53—Fe4—C49	165.8 (3)
C24—Fe2—C25	40.6 (3)	C52—Fe4—C49	152.3 (3)
C27—Fe2—C25	66.5 (3)	C56—Fe4—C49	119.6 (2)
C26—Fe2—C25	40.3 (3)	C50—Fe4—C49	40.9 (2)
C28—Fe2—C22	172.5 (4)	C53—Fe4—C51	118.5 (3)
C24—Fe2—C22	134.6 (4)	C52—Fe4—C51	107.9 (2)
C27—Fe2—C22	147.9 (3)	C56—Fe4—C51	128.4 (2)
C26—Fe2—C22	118.1 (3)	C50—Fe4—C51	40.1 (2)
C25—Fe2—C22	111.7 (3)	C49—Fe4—C51	67.8 (2)
C28—Fe2—C23	145.9 (4)	C53—Fe4—C48	127.6 (2)
C24—Fe2—C23	174.0 (4)	C52—Fe4—C48	165.8 (3)
C27—Fe2—C23	116.3 (3)	C56—Fe4—C48	152.5 (3)
C26—Fe2—C23	111.1 (2)	C50—Fe4—C48	68.8 (2)
C25—Fe2—C23	134.5 (3)	C49—Fe4—C48	40.5 (2)
C22—Fe2—C23	40.40 (18)	C51—Fe4—C48	68.5 (2)
C28—Fe2—C21	132.8 (4)	C53—Fe4—C54	39.5 (2)
C24—Fe2—C21	110.1 (3)	C52—Fe4—C54	67.4 (3)
C27—Fe2—C21	170.7 (3)	C56—Fe4—C54	67.1 (2)
C26—Fe2—C21	149.0 (3)	C50—Fe4—C54	167.3 (3)
C25—Fe2—C21	117.0 (3)	C49—Fe4—C54	129.4 (3)
C22—Fe2—C21	40.5 (2)	C51—Fe4—C54	151.8 (3)
C23—Fe2—C21	68.1 (2)	C48—Fe4—C54	108.8 (2)
C28—Fe2—C20	108.6 (3)	C53—Fe4—C55	67.4 (3)
C24—Fe2—C20	114.4 (3)	C52—Fe4—C55	67.6 (3)
C27—Fe2—C20	131.6 (3)	C56—Fe4—C55	39.9 (2)
C26—Fe2—C20	169.9 (3)	C50—Fe4—C55	129.1 (3)
C25—Fe2—C20	147.0 (3)	C49—Fe4—C55	109.6 (3)
C22—Fe2—C20	68.4 (2)	C51—Fe4—C55	166.2 (2)
C23—Fe2—C20	68.31 (19)	C48—Fe4—C55	119.1 (2)
C21—Fe2—C20	40.81 (19)	C54—Fe4—C55	40.2 (2)
C28—Fe2—C19	114.2 (3)	C53—Fe4—C47	107.6 (2)
C24—Fe2—C19	144.7 (4)	C52—Fe4—C47	127.7 (3)
C27—Fe2—C19	109.0 (2)	C56—Fe4—C47	166.0 (3)
C26—Fe2—C19	132.3 (3)	C50—Fe4—C47	68.62 (19)
C25—Fe2—C19	172.2 (3)	C49—Fe4—C47	68.22 (19)
C22—Fe2—C19	68.45 (19)	C51—Fe4—C47	40.94 (18)
C23—Fe2—C19	40.70 (17)	C48—Fe4—C47	40.76 (17)
C21—Fe2—C19	68.52 (18)	C54—Fe4—C47	118.3 (2)
C20—Fe2—C19	40.75 (17)	C55—Fe4—C47	152.1 (2)
C18—N4—N3	104.3 (3)	N8—N7—C44	111.3 (4)
C16—N3—N4	113.2 (4)	N8—N7—H7N	119 (4)
C16—N3—H3N	129 (4)	C44—N7—H7N	129 (4)
N4—N3—H3N	117 (4)	C46—N8—N7	106.1 (3)
C16—C15—H15A	109.5	C44—C43—H43A	109.5
C16—C15—H15B	109.5	C44—C43—H43B	109.5
H15A—C15—H15B	109.5	H43A—C43—H43B	109.5
C16—C15—H15C	109.5	C44—C43—H43C	109.5
H15A—C15—H15C	109.5	H43A—C43—H43C	109.5
H15B—C15—H15C	109.5	H43B—C43—H43C	109.5
N3—C16—C17	106.2 (4)	N7—C44—C45	106.9 (4)
N3—C16—C15	121.9 (4)	N7—C44—C43	121.0 (4)
C17—C16—C15	131.8 (4)	C45—C44—C43	132.1 (4)
C16—C17—C18	105.5 (4)	C44—C45—C46	106.2 (4)
C16—C17—H17	127.2	C44—C45—H45	126.9
C18—C17—H17	127.2	C46—C45—H45	126.9
N4—C18—C17	110.6 (4)	N8—C46—C45	109.5 (4)
N4—C18—C19	120.8 (4)	N8—C46—C47	120.7 (4)
C17—C18—C19	128.5 (4)	C45—C46—C47	129.8 (4)
C23—C19—C20	107.3 (4)	C48—C47—C51	107.1 (4)
C23—C19—C18	127.6 (4)	C48—C47—C46	126.9 (4)
C20—C19—C18	125.1 (4)	C51—C47—C46	126.1 (4)
C23—C19—Fe2	69.3 (2)	C48—C47—Fe4	69.4 (2)
C20—C19—Fe2	69.5 (2)	C51—C47—Fe4	69.0 (3)
C18—C19—Fe2	127.1 (3)	C46—C47—Fe4	126.3 (3)
C21—C20—C19	107.8 (4)	C49—C48—C47	107.6 (5)
C21—C20—Fe2	69.5 (3)	C49—C48—Fe4	69.3 (3)
C19—C20—Fe2	69.8 (2)	C47—C48—Fe4	69.9 (3)
C21—C20—H20	126.1	C49—C48—H48	126.2
C19—C20—H20	126.1	C47—C48—H48	126.2
Fe2—C20—H20	126.2	Fe4—C48—H48	126.1
C22—C21—C20	108.1 (4)	C48—C49—C50	108.8 (5)
C22—C21—Fe2	69.6 (3)	C48—C49—Fe4	70.1 (3)
C20—C21—Fe2	69.7 (3)	C50—C49—Fe4	69.5 (3)
C22—C21—H21	126.0	C48—C49—H49	125.6
C20—C21—H21	126.0	C50—C49—H49	125.6
Fe2—C21—H21	126.3	Fe4—C49—H49	126.4
C23—C22—C21	108.1 (4)	C51—C50—C49	107.5 (5)
C23—C22—Fe2	69.8 (3)	C51—C50—Fe4	70.1 (3)
C21—C22—Fe2	69.9 (3)	C49—C50—Fe4	69.6 (3)
C23—C22—H22	125.9	C51—C50—H50	126.2
C21—C22—H22	125.9	C49—C50—H50	126.2
Fe2—C22—H22	125.9	Fe4—C50—H50	125.6
C22—C23—C19	108.7 (4)	C50—C51—C47	109.0 (5)
C22—C23—Fe2	69.8 (3)	C50—C51—Fe4	69.8 (3)
C19—C23—Fe2	70.0 (3)	C47—C51—Fe4	70.0 (3)
C22—C23—H23	125.7	C50—C51—H51	125.5
C19—C23—H23	125.7	C47—C51—H51	125.5
Fe2—C23—H23	126.1	Fe4—C51—H51	126.3
C28—C24—C25	107.3 (7)	C56—C52—C53	106.9 (6)
C28—C24—Fe2	70.2 (4)	C56—C52—Fe4	70.0 (3)
C25—C24—Fe2	70.5 (4)	C53—C52—Fe4	69.4 (3)
C28—C24—H24	126.4	C56—C52—H52	126.6
C25—C24—H24	126.4	C53—C52—H52	126.6
Fe2—C24—H24	124.5	Fe4—C52—H52	125.6
C26—C25—C24	106.4 (7)	C54—C53—C52	108.2 (6)
C26—C25—Fe2	69.9 (3)	C54—C53—Fe4	71.0 (4)
C24—C25—Fe2	68.9 (4)	C52—C53—Fe4	69.7 (3)
C26—C25—H25	126.8	C54—C53—H53	125.9
C24—C25—H25	126.8	C52—C53—H53	125.9
Fe2—C25—H25	126.0	Fe4—C53—H53	125.0
C27—C26—C25	107.8 (7)	C53—C54—C55	108.6 (6)
C27—C26—Fe2	70.0 (4)	C53—C54—Fe4	69.5 (3)
C25—C26—Fe2	69.9 (4)	C55—C54—Fe4	69.9 (3)
C27—C26—H26	126.1	C53—C54—H54	125.7
C25—C26—H26	126.1	C55—C54—H54	125.7
Fe2—C26—H26	125.6	Fe4—C54—H54	126.5
C28—C27—C26	109.2 (7)	C56—C55—C54	107.4 (6)
C28—C27—Fe2	70.1 (4)	C56—C55—Fe4	69.5 (3)
C26—C27—Fe2	71.1 (4)	C54—C55—Fe4	69.9 (3)
C28—C27—H27	125.4	C56—C55—H55	126.3
C26—C27—H27	125.4	C54—C55—H55	126.3
Fe2—C27—H27	125.0	Fe4—C55—H55	125.8
C27—C28—C24	109.3 (8)	C55—C56—C52	108.9 (6)
C27—C28—Fe2	70.8 (4)	C55—C56—Fe4	70.6 (3)
C24—C28—Fe2	70.3 (5)	C52—C56—Fe4	69.8 (3)
C27—C28—H28	125.4	C55—C56—H56	125.6
C24—C28—H28	125.4	C52—C56—H56	125.6
Fe2—C28—H28	125.1	Fe4—C56—H56	125.6

Hydrogen-bond geometry (Å, º) top

D—H···A	D—H	H···A	D···A	D—H···A
N2—H2N···N4	0.84 (5)	2.07 (5)	2.896 (5)	168 (5)
N3—H3N···N8	0.85 (7)	1.99 (7)	2.812 (6)	165 (7)
N5—H5N···N1	0.83 (7)	2.11 (7)	2.900 (5)	160 (7)
N7—H7N···N6	0.88 (7)	2.06 (6)	2.915 (5)	166 (6)
C1—H1B···Cg1ⁱ	0.96	3.00	3.554 (6)	118
C1—H1B···Cg10ⁱ	0.96	2.98	3.496 (6)	115
C51—H51···Cg3ⁱⁱ	0.93	2.86	3.674 (6)	146

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

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