Polymorphs of phenazine hexa­cyano­ferrate(II) hydrate: supramolecular isomerism in a 2D hydrogen-bonded network

The crystal structures of two polymorphs of a phenazine hexa­cyano­ferrate(II) salt/cocrystal, with the formula (Hphen)₃[H₂Fe(CN)₆][H₃Fe(CN)₆]·2(phen)·2H₂O, are reported. The polymorphs are comprised of (Hphen)₂[H₂Fe(CN)₆] trimers and (Hphen)[(phen)₂(H₂O)₂][H₃Fe(CN)₆] hexamers connected into two-dimensional (2D) hydrogen-bonded networks through strong hydrogen bonds between the [H₂Fe(CN)₆]²⁻ and [H₃Fe(CN)₆]⁻ anions. The layers are further connected by hydrogen bonds, as well as through π–π stacking of phenazine moieties. Aside from the identical 2D hydrogen-bonded networks, the two polymorphs share phenazine stacks comprising both protonated and neutral phenazine molecules. On the other hand, the polymorphs differ in the conformation, placement and orientation of the hydrogen-bonded trimers and hexamers within the hydrogen-bonded networks, which leads to different packing of the hydrogen-bonded layers, as well as to different hydrogen bonding between the layers. Thus, aside from an exceptional number of symmetry-independent units (nine in total), these two polymorphs show how robust structural motifs, such as charge-assisted hydrogen bonding or π-stacking, allow for different arrangements of the supramolecular units, resulting in polymorphism.

Computing details

For both structures, data collection: CrysAlis CCD (Oxford Diffraction, 2008); cell refinement: CrysAlis RED (Oxford Diffraction, 2008); data reduction: CrysAlis RED (Oxford Diffraction, 2008); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2018 (Sheldrick, 2015); molecular graphics: Mercury (Macrae et al., 2020), ORTEP-3 (Farrugia, 2012) and POV-RAY (Persistence of Vision Pty Ltd, 2004); software used to prepare material for publication: PARST (Nardelli, 1995).

Tris(phenazinium) tetracyanobis(hydrogen cyanide)ferrate(II) triscyanotris(hydrogen cyanide)ferrate(II)–phenazine–water (1/2/2) (I)

Crystal data

(C12H9N2)3[Fe(CN)4(HCN)2][Fe(CN)3(HCN)3]·2C12H8N2·2H2O	F(000) = 2824
Mr = 1369.05	Dx = 1.407 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
a = 18.1614 (5) Å	Cell parameters from 15728 reflections
b = 22.1885 (6) Å	θ = 3.9–32.3°
c = 17.1716 (5) Å	µ = 0.52 mm^−1
β = 110.894 (3)°	T = 295 K
V = 6464.7 (3) Å^3	Needle, red
Z = 4	0.80 × 0.15 × 0.12 mm

Data collection

Oxford Diffraction Xcalibur CCD diffractometer	7178 reflections with I > 2σ(I)
Radiation source: Enhance (Mo) X-ray Source	Rint = 0.040
ω scan	θmax = 27.0°, θmin = 3.9°
Absorption correction: multi-scan (CrysAlis RED; Oxford Diffraction, 2008)	h = −22→23
Tmin = 0.974, Tmax = 1.000	k = −28→28
55801 measured reflections	l = −20→21
13853 independent reflections

Refinement

Refinement on F^2	11 restraints
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.031	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.057	w = 1/[σ^2(Fo^2) + (0.0248P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 0.74	(Δ/σ)max = 0.001
13853 reflections	Δρmax = 0.46 e Å^−3
931 parameters	Δρmin = −0.33 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
O1	0.05224 (12)	0.46715 (7)	0.23309 (13)	0.0739 (5)
O2	0.04421 (11)	0.06303 (9)	0.30272 (17)	0.0866 (6)
H6	0.1553 (11)	1.0317 (8)	0.1924 (11)	0.043 (6)*
H7	0.3209 (12)	0.5758 (9)	0.1645 (12)	0.055 (7)*
H5	0.3714 (15)	0.9694 (10)	0.0923 (14)	0.099 (9)*
H3	0.0530 (12)	0.0830 (10)	0.2655 (9)	0.125 (13)*
H4	0.0829 (8)	0.0636 (11)	0.3477 (7)	0.080 (10)*
H2	0.0987 (4)	0.4784 (8)	0.2587 (12)	0.072 (9)*
H12	0.1881 (16)	0.7746 (10)	0.0198 (15)	0.106 (8)*
H11	0.4251 (14)	0.7783 (10)	0.3890 (16)	0.100 (9)*
H9	0.0703 (14)	0.2583 (10)	−0.0894 (16)	0.101 (9)*
H1	0.0206 (8)	0.4961 (6)	0.2200 (14)	0.098 (11)*
H8	0.0494 (15)	0.4043 (11)	0.1816 (15)	0.101 (9)*
H10	0.3254 (18)	0.2434 (10)	0.2464 (15)	0.117 (8)*
Fe1	0.06809 (2)	0.23331 (2)	0.13979 (2)	0.02330 (7)
C2	0.07495 (10)	0.24072 (8)	0.03350 (12)	0.0323 (4)
C4	0.06110 (10)	0.22922 (8)	0.24781 (12)	0.0336 (4)
C5	−0.04252 (10)	0.22856 (8)	0.08460 (10)	0.0274 (4)
C3	0.05900 (11)	0.31651 (9)	0.14942 (11)	0.0325 (5)
C6	0.17972 (10)	0.23668 (8)	0.18800 (10)	0.0285 (4)
N5	−0.10890 (9)	0.22765 (7)	0.04637 (10)	0.0417 (4)
N6	0.24731 (10)	0.23673 (7)	0.21508 (10)	0.0451 (4)
C1	0.07813 (10)	0.14739 (8)	0.14108 (11)	0.0288 (4)
N3	0.05085 (11)	0.36720 (9)	0.15929 (11)	0.0499 (5)
N4	0.05884 (11)	0.22944 (8)	0.31404 (11)	0.0621 (5)
N2	0.07603 (11)	0.24763 (8)	−0.03199 (12)	0.0521 (5)
N1	0.08724 (10)	0.09590 (7)	0.14736 (10)	0.0464 (5)
Fe2	0.42490 (2)	0.76619 (2)	0.15638 (2)	0.02433 (7)
C8	0.43112 (10)	0.74936 (7)	0.04968 (12)	0.0287 (5)
C7	0.41199 (10)	0.68191 (9)	0.17097 (11)	0.0312 (5)
C11	0.31445 (10)	0.77278 (8)	0.10257 (10)	0.0281 (4)
C10	0.42201 (10)	0.77747 (8)	0.26388 (12)	0.0298 (4)
C12	0.53548 (10)	0.75779 (7)	0.20202 (10)	0.0261 (4)
N11	0.24838 (10)	0.77684 (7)	0.06575 (10)	0.0410 (4)
N12	0.60225 (10)	0.75041 (6)	0.22767 (10)	0.0394 (4)
C9	0.42879 (10)	0.85147 (9)	0.14050 (11)	0.0302 (5)
N7	0.40090 (10)	0.63151 (7)	0.18099 (10)	0.0475 (5)
N8	0.43426 (10)	0.73781 (7)	−0.01440 (10)	0.0445 (4)
N10	0.42304 (10)	0.78138 (7)	0.33077 (12)	0.0441 (5)
N9	0.42469 (10)	0.90307 (7)	0.12891 (10)	0.0445 (4)
N13	0.20303 (11)	0.03755 (7)	0.40882 (10)	0.0476 (5)
C17	0.22241 (13)	−0.02100 (9)	0.42433 (11)	0.0390 (5)
C18	0.30231 (14)	−0.03987 (10)	0.46011 (12)	0.0464 (6)
C16	0.16189 (13)	−0.06486 (9)	0.40435 (12)	0.0473 (6)
H16	0.109394	−0.053053	0.381461	0.057*
C15	0.18028 (17)	−0.12390 (10)	0.41850 (13)	0.0592 (7)
H15	0.140176	−0.152416	0.405645	0.071*
N14	0.36187 (12)	−0.00029 (10)	0.48118 (10)	0.0608 (5)
C13	0.31785 (16)	−0.10266 (11)	0.47258 (13)	0.0617 (7)
H13	0.369681	−0.116095	0.495164	0.074*
C24	0.26262 (17)	0.07701 (10)	0.42938 (13)	0.0547 (6)
C19	0.34235 (17)	0.05790 (13)	0.46597 (14)	0.0625 (7)
C20	0.40292 (19)	0.10286 (16)	0.48590 (15)	0.0942 (10)
H20	0.455477	0.091658	0.510909	0.113*
C14	0.2589 (2)	−0.14258 (10)	0.45223 (14)	0.0659 (8)
H14	0.270346	−0.183447	0.460648	0.079*
C23	0.24570 (19)	0.13959 (10)	0.41278 (15)	0.0793 (9)
H23	0.193837	0.152718	0.388796	0.095*
C22	0.3060 (3)	0.17969 (14)	0.4323 (2)	0.1129 (14)
H22	0.294983	0.220413	0.421329	0.135*
C21	0.3841 (3)	0.16090 (19)	0.4687 (2)	0.1167 (16)
H21	0.424206	0.189435	0.481228	0.140*
N22	0.18918 (11)	1.00277 (8)	0.21020 (10)	0.0382 (4)
N20	0.33526 (11)	1.00164 (8)	0.07483 (9)	0.0364 (4)
N19	0.23010 (10)	1.09768 (7)	0.02413 (10)	0.0418 (4)
C54	0.25712 (12)	0.99086 (8)	0.04256 (11)	0.0335 (5)
C60	0.36306 (12)	1.05867 (9)	0.08292 (11)	0.0369 (5)
N23	0.29710 (11)	0.91015 (7)	0.26353 (10)	0.0457 (4)
C72	0.32081 (13)	0.96794 (9)	0.26840 (12)	0.0415 (5)
C59	0.30785 (13)	1.10657 (9)	0.05695 (11)	0.0399 (5)
C71	0.26612 (13)	1.01651 (9)	0.24046 (11)	0.0370 (5)
N15	0.20771 (10)	0.50119 (7)	0.31700 (9)	0.0437 (4)
C29	0.26722 (14)	0.46114 (9)	0.34334 (12)	0.0427 (5)
C65	0.16265 (13)	0.94554 (9)	0.20630 (11)	0.0379 (5)
C53	0.20454 (12)	1.04045 (9)	0.01690 (11)	0.0367 (5)
C56	0.46919 (15)	1.12912 (12)	0.12546 (13)	0.0619 (7)
H56	0.522842	1.137503	0.147938	0.074*
C49	0.22725 (13)	0.93154 (9)	0.03430 (12)	0.0441 (5)
H49	0.261199	0.898792	0.051203	0.053*
N16	0.36594 (11)	0.53794 (8)	0.40144 (10)	0.0511 (5)
C66	0.21981 (14)	0.89902 (9)	0.23317 (12)	0.0413 (5)
C70	0.29338 (14)	1.07633 (9)	0.24584 (12)	0.0462 (5)
H70	0.258009	1.108042	0.226837	0.055*
C30	0.34706 (13)	0.47972 (10)	0.38527 (12)	0.0437 (5)
C28	0.25057 (14)	0.39828 (9)	0.32939 (13)	0.0540 (6)
H28	0.199047	0.385137	0.302655	0.065*
C26	0.38862 (16)	0.37691 (11)	0.39573 (13)	0.0598 (6)
H26	0.428597	0.348262	0.412430	0.072*
C34	0.16669 (14)	0.60407 (10)	0.30797 (12)	0.0524 (6)
H34	0.114622	0.592680	0.280002	0.063*
C35	0.22676 (13)	0.55999 (9)	0.33309 (12)	0.0415 (5)
C52	0.12291 (13)	1.02882 (10)	−0.01681 (12)	0.0497 (6)
H52	0.087492	1.060669	−0.033970	0.060*
C25	0.40693 (14)	0.43557 (11)	0.41071 (13)	0.0550 (6)
H25	0.459093	0.447055	0.437857	0.066*
C55	0.44463 (13)	1.07079 (11)	0.11682 (12)	0.0521 (6)
H55	0.480943	1.039452	0.132969	0.062*
C62	0.11465 (18)	0.82713 (10)	0.19928 (15)	0.0655 (7)
H62	0.097394	0.787433	0.196102	0.079*
C27	0.31038 (17)	0.35806 (10)	0.35540 (14)	0.0586 (7)
H27	0.299474	0.317153	0.346401	0.070*
C50	0.14851 (14)	0.92322 (10)	0.00141 (12)	0.0512 (6)
H50	0.128618	0.884183	−0.004339	0.061*
C36	0.30646 (14)	0.57789 (10)	0.37605 (12)	0.0467 (6)
C64	0.08211 (13)	0.93213 (10)	0.17796 (13)	0.0508 (6)
H64	0.044922	0.962863	0.161518	0.061*
C51	0.09598 (14)	0.97157 (10)	−0.02427 (13)	0.0542 (6)
H51	0.042047	0.964244	−0.046665	0.065*
C61	0.19222 (16)	0.83857 (9)	0.22717 (14)	0.0558 (6)
H61	0.228085	0.806910	0.242629	0.067*
C58	0.33723 (15)	1.16702 (9)	0.06787 (13)	0.0560 (6)
H58	0.302460	1.199349	0.051982	0.067*
C68	0.42627 (14)	1.03970 (12)	0.30811 (14)	0.0605 (6)
H68	0.479755	1.048515	0.331525	0.073*
C31	0.32262 (16)	0.64018 (10)	0.39292 (14)	0.0629 (7)
H31	0.374010	0.652918	0.421452	0.075*
C69	0.37159 (15)	1.08694 (10)	0.27896 (13)	0.0559 (6)
H69	0.389797	1.126396	0.282624	0.067*
C32	0.26398 (19)	0.68067 (11)	0.36783 (16)	0.0695 (8)
H32	0.275412	0.721313	0.379036	0.083*
C57	0.41527 (17)	1.17686 (11)	0.10119 (14)	0.0654 (7)
H57	0.433934	1.216264	0.108300	0.078*
C33	0.18516 (17)	0.66281 (11)	0.32471 (14)	0.0605 (7)
H33	0.145621	0.691792	0.307693	0.073*
C67	0.40219 (14)	0.98178 (11)	0.30256 (13)	0.0561 (6)
H67	0.439052	0.950971	0.321174	0.067*
C63	0.05891 (15)	0.87384 (10)	0.17475 (14)	0.0632 (7)
H63	0.005451	0.864665	0.156084	0.076*
N18	0.28113 (12)	0.55292 (8)	0.15071 (10)	0.0442 (5)
N17	0.15186 (11)	0.47799 (8)	0.09080 (10)	0.0501 (5)
C47	0.14332 (14)	0.53785 (10)	0.09445 (12)	0.0465 (6)
C41	0.22473 (14)	0.45568 (9)	0.11825 (12)	0.0448 (5)
C48	0.20893 (14)	0.57721 (9)	0.12388 (12)	0.0410 (5)
C42	0.29283 (14)	0.49283 (9)	0.15111 (12)	0.0429 (5)
C44	0.12416 (18)	0.66216 (11)	0.09678 (14)	0.0624 (7)
H44	0.116668	0.703644	0.096212	0.075*
C37	0.36892 (14)	0.46739 (11)	0.18284 (13)	0.0575 (6)
H37	0.413083	0.491787	0.205396	0.069*
C43	0.19774 (16)	0.64030 (9)	0.12385 (13)	0.0535 (6)
H43	0.240792	0.666184	0.142322	0.064*
C40	0.23708 (16)	0.39243 (9)	0.11517 (14)	0.0580 (6)
H40	0.194249	0.366739	0.092656	0.070*
C39	0.31081 (18)	0.36979 (10)	0.14488 (15)	0.0664 (7)
H39	0.318086	0.328477	0.141984	0.080*
C38	0.37655 (16)	0.40688 (11)	0.17991 (14)	0.0644 (7)
H38	0.426431	0.389653	0.201591	0.077*
C46	0.06665 (14)	0.56373 (12)	0.06807 (14)	0.0635 (7)
H46	0.022409	0.539003	0.049990	0.076*
C45	0.05799 (17)	0.62415 (12)	0.06924 (14)	0.0699 (7)
H45	0.007688	0.640764	0.051621	0.084*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
O1	0.0477 (12)	0.0492 (10)	0.1205 (16)	−0.0061 (10)	0.0250 (12)	−0.0324 (11)
O2	0.0590 (13)	0.0810 (13)	0.1154 (17)	−0.0074 (11)	0.0260 (14)	0.0376 (14)
Fe1	0.01657 (14)	0.02966 (14)	0.02087 (15)	−0.00045 (13)	0.00326 (11)	−0.00056 (13)
C2	0.0258 (10)	0.0407 (11)	0.0295 (11)	0.0035 (9)	0.0088 (9)	0.0035 (10)
C4	0.0266 (10)	0.0428 (11)	0.0292 (11)	0.0062 (10)	0.0073 (9)	0.0009 (11)
C5	0.0218 (10)	0.0280 (10)	0.0281 (10)	−0.0013 (10)	0.0038 (8)	0.0021 (9)
C3	0.0200 (11)	0.0448 (12)	0.0283 (11)	−0.0050 (10)	0.0033 (8)	0.0020 (10)
C6	0.0236 (10)	0.0297 (10)	0.0300 (10)	−0.0020 (10)	0.0067 (8)	−0.0026 (9)
N5	0.0233 (9)	0.0432 (10)	0.0480 (10)	−0.0026 (9)	−0.0002 (8)	0.0033 (9)
N6	0.0201 (9)	0.0502 (10)	0.0576 (11)	−0.0027 (9)	0.0049 (8)	−0.0008 (9)
C1	0.0193 (11)	0.0383 (11)	0.0272 (11)	0.0019 (9)	0.0064 (8)	0.0006 (9)
N3	0.0452 (12)	0.0329 (11)	0.0654 (13)	−0.0006 (10)	0.0124 (10)	−0.0060 (10)
N4	0.0730 (14)	0.0876 (14)	0.0306 (11)	0.0160 (12)	0.0245 (10)	0.0037 (11)
N2	0.0655 (13)	0.0669 (13)	0.0305 (11)	0.0066 (10)	0.0250 (10)	0.0071 (10)
N1	0.0451 (12)	0.0333 (10)	0.0557 (12)	0.0032 (9)	0.0118 (9)	0.0005 (9)
Fe2	0.01567 (14)	0.03433 (15)	0.02040 (15)	0.00102 (13)	0.00328 (11)	0.00058 (13)
C8	0.0198 (10)	0.0367 (11)	0.0276 (11)	0.0010 (8)	0.0059 (8)	0.0010 (9)
C7	0.0195 (10)	0.0472 (13)	0.0221 (11)	0.0007 (10)	0.0018 (8)	−0.0040 (9)
C11	0.0219 (10)	0.0330 (10)	0.0275 (10)	0.0007 (10)	0.0067 (8)	−0.0004 (9)
C10	0.0217 (10)	0.0359 (11)	0.0290 (11)	0.0055 (9)	0.0057 (9)	0.0024 (10)
C12	0.0224 (10)	0.0298 (10)	0.0246 (10)	−0.0001 (9)	0.0066 (8)	0.0009 (8)
N11	0.0205 (9)	0.0467 (10)	0.0462 (10)	0.0010 (9)	0.0001 (8)	0.0014 (9)
N12	0.0194 (9)	0.0443 (11)	0.0496 (11)	0.0018 (8)	0.0062 (8)	0.0033 (8)
C9	0.0169 (10)	0.0468 (12)	0.0248 (11)	0.0010 (9)	0.0049 (8)	−0.0001 (10)
N7	0.0487 (12)	0.0416 (10)	0.0439 (11)	−0.0088 (10)	0.0064 (9)	0.0030 (9)
N8	0.0510 (11)	0.0565 (10)	0.0281 (10)	0.0058 (10)	0.0165 (8)	−0.0019 (9)
N10	0.0528 (12)	0.0550 (12)	0.0270 (11)	0.0136 (9)	0.0174 (9)	0.0039 (9)
N9	0.0395 (11)	0.0393 (10)	0.0553 (12)	0.0038 (9)	0.0177 (9)	0.0051 (9)
N13	0.0620 (13)	0.0398 (10)	0.0423 (11)	−0.0033 (10)	0.0202 (10)	0.0011 (9)
C17	0.0492 (15)	0.0401 (12)	0.0282 (12)	−0.0038 (11)	0.0145 (10)	0.0011 (10)
C18	0.0544 (16)	0.0586 (15)	0.0281 (12)	−0.0009 (13)	0.0170 (11)	0.0037 (11)
C16	0.0530 (15)	0.0479 (13)	0.0398 (13)	−0.0051 (12)	0.0151 (11)	0.0022 (11)
C15	0.086 (2)	0.0487 (15)	0.0480 (15)	−0.0145 (15)	0.0306 (15)	−0.0011 (12)
N14	0.0515 (13)	0.0891 (16)	0.0383 (11)	−0.0086 (12)	0.0121 (9)	0.0029 (11)
C13	0.0695 (18)	0.0719 (17)	0.0441 (16)	0.0274 (16)	0.0209 (14)	0.0155 (13)
C24	0.082 (2)	0.0474 (14)	0.0382 (14)	−0.0145 (15)	0.0261 (14)	−0.0041 (11)
C19	0.071 (2)	0.0837 (19)	0.0337 (14)	−0.0354 (17)	0.0195 (13)	−0.0067 (14)
C20	0.099 (2)	0.129 (3)	0.0529 (18)	−0.062 (2)	0.0248 (16)	−0.0124 (19)
C14	0.114 (3)	0.0418 (14)	0.0515 (16)	0.0117 (17)	0.0411 (17)	0.0082 (12)
C23	0.129 (3)	0.0463 (15)	0.0656 (18)	−0.0158 (17)	0.0386 (17)	0.0000 (13)
C22	0.211 (5)	0.0575 (19)	0.076 (2)	−0.055 (3)	0.057 (3)	−0.0122 (17)
C21	0.167 (4)	0.117 (3)	0.069 (2)	−0.098 (3)	0.046 (3)	−0.024 (2)
N22	0.0421 (12)	0.0346 (11)	0.0388 (11)	0.0136 (10)	0.0155 (9)	0.0052 (8)
N20	0.0369 (11)	0.0390 (11)	0.0324 (10)	0.0052 (9)	0.0113 (8)	0.0017 (8)
N19	0.0435 (11)	0.0346 (9)	0.0440 (10)	0.0001 (9)	0.0116 (9)	−0.0007 (8)
C54	0.0369 (13)	0.0374 (12)	0.0270 (11)	−0.0022 (10)	0.0123 (10)	−0.0015 (9)
C60	0.0400 (13)	0.0432 (12)	0.0266 (11)	−0.0023 (11)	0.0107 (10)	−0.0037 (10)
N23	0.0502 (12)	0.0451 (11)	0.0449 (11)	0.0154 (10)	0.0207 (9)	0.0079 (9)
C72	0.0441 (14)	0.0501 (13)	0.0353 (12)	0.0108 (12)	0.0203 (11)	0.0054 (11)
C59	0.0471 (14)	0.0397 (12)	0.0329 (12)	−0.0067 (11)	0.0145 (10)	−0.0059 (10)
C71	0.0441 (14)	0.0407 (12)	0.0316 (12)	0.0079 (11)	0.0202 (10)	0.0040 (10)
N15	0.0486 (12)	0.0427 (11)	0.0378 (10)	−0.0028 (9)	0.0131 (9)	−0.0044 (8)
C29	0.0530 (15)	0.0462 (13)	0.0314 (12)	0.0022 (12)	0.0181 (11)	−0.0048 (10)
C65	0.0471 (14)	0.0367 (12)	0.0326 (12)	0.0063 (11)	0.0174 (10)	−0.0004 (9)
C53	0.0364 (13)	0.0387 (12)	0.0323 (12)	−0.0009 (10)	0.0091 (10)	0.0003 (10)
C56	0.0479 (16)	0.094 (2)	0.0410 (14)	−0.0338 (15)	0.0124 (12)	−0.0166 (14)
C49	0.0521 (15)	0.0358 (12)	0.0477 (13)	0.0006 (11)	0.0220 (12)	−0.0015 (10)
N16	0.0466 (12)	0.0583 (12)	0.0517 (12)	−0.0064 (10)	0.0215 (10)	−0.0103 (10)
C66	0.0559 (16)	0.0366 (12)	0.0364 (13)	0.0120 (12)	0.0227 (11)	0.0023 (10)
C70	0.0541 (16)	0.0430 (13)	0.0463 (14)	0.0021 (12)	0.0238 (12)	0.0020 (11)
C30	0.0471 (15)	0.0553 (14)	0.0339 (12)	0.0007 (12)	0.0206 (11)	−0.0060 (11)
C28	0.0618 (17)	0.0491 (14)	0.0457 (14)	−0.0046 (13)	0.0128 (12)	−0.0079 (11)
C26	0.0662 (19)	0.0702 (17)	0.0491 (15)	0.0190 (15)	0.0279 (14)	−0.0019 (13)
C34	0.0591 (16)	0.0547 (15)	0.0427 (14)	0.0022 (13)	0.0175 (12)	0.0022 (12)
C35	0.0503 (15)	0.0466 (13)	0.0315 (12)	−0.0001 (12)	0.0191 (11)	−0.0019 (10)
C52	0.0389 (14)	0.0512 (14)	0.0509 (14)	0.0027 (12)	0.0061 (11)	0.0043 (11)
C25	0.0504 (16)	0.0693 (16)	0.0492 (14)	0.0048 (14)	0.0228 (12)	−0.0064 (13)
C55	0.0415 (14)	0.0756 (16)	0.0378 (13)	−0.0068 (13)	0.0126 (11)	−0.0046 (12)
C62	0.087 (2)	0.0390 (14)	0.0706 (18)	−0.0077 (15)	0.0285 (16)	−0.0072 (12)
C27	0.082 (2)	0.0455 (14)	0.0522 (15)	0.0070 (15)	0.0284 (14)	−0.0061 (12)
C50	0.0604 (17)	0.0436 (13)	0.0531 (15)	−0.0171 (13)	0.0247 (13)	−0.0104 (11)
C36	0.0553 (16)	0.0515 (14)	0.0389 (13)	−0.0073 (13)	0.0234 (12)	−0.0059 (11)
C64	0.0439 (15)	0.0490 (14)	0.0539 (14)	0.0080 (12)	0.0104 (12)	0.0000 (11)
C51	0.0390 (14)	0.0650 (16)	0.0520 (15)	−0.0120 (13)	0.0081 (11)	−0.0042 (12)
C61	0.0727 (19)	0.0361 (13)	0.0600 (16)	0.0118 (13)	0.0254 (14)	0.0019 (11)
C58	0.0670 (18)	0.0437 (13)	0.0550 (15)	−0.0104 (13)	0.0190 (13)	−0.0073 (11)
C68	0.0423 (15)	0.0841 (18)	0.0593 (16)	−0.0058 (15)	0.0233 (13)	−0.0042 (14)
C31	0.0694 (19)	0.0528 (15)	0.0708 (17)	−0.0181 (14)	0.0305 (15)	−0.0181 (13)
C69	0.0664 (18)	0.0565 (14)	0.0559 (15)	−0.0087 (14)	0.0354 (14)	−0.0016 (12)
C32	0.100 (2)	0.0435 (15)	0.0744 (19)	−0.0091 (16)	0.0431 (18)	−0.0110 (13)
C57	0.079 (2)	0.0621 (16)	0.0569 (16)	−0.0317 (16)	0.0265 (15)	−0.0194 (13)
C33	0.081 (2)	0.0519 (15)	0.0532 (16)	0.0124 (15)	0.0300 (15)	0.0054 (13)
C67	0.0451 (15)	0.0706 (17)	0.0558 (15)	0.0154 (14)	0.0218 (12)	0.0090 (13)
C63	0.0544 (17)	0.0560 (15)	0.0725 (17)	−0.0102 (14)	0.0145 (13)	−0.0073 (13)
N18	0.0455 (13)	0.0471 (12)	0.0402 (11)	−0.0167 (11)	0.0158 (10)	−0.0002 (9)
N17	0.0495 (13)	0.0474 (11)	0.0528 (12)	−0.0099 (10)	0.0176 (10)	0.0002 (9)
C47	0.0506 (16)	0.0498 (14)	0.0399 (13)	−0.0065 (12)	0.0169 (12)	0.0013 (11)
C41	0.0555 (16)	0.0422 (13)	0.0396 (13)	−0.0069 (12)	0.0207 (12)	0.0051 (11)
C48	0.0498 (15)	0.0460 (13)	0.0326 (12)	−0.0031 (12)	0.0210 (11)	0.0046 (10)
C42	0.0534 (15)	0.0442 (13)	0.0339 (12)	−0.0053 (12)	0.0192 (11)	0.0080 (10)
C44	0.092 (2)	0.0490 (14)	0.0585 (16)	0.0106 (16)	0.0423 (16)	0.0100 (13)
C37	0.0516 (17)	0.0707 (17)	0.0496 (15)	−0.0055 (14)	0.0174 (12)	0.0104 (13)
C43	0.0720 (19)	0.0459 (14)	0.0517 (15)	−0.0044 (13)	0.0330 (14)	0.0019 (12)
C40	0.0719 (19)	0.0438 (14)	0.0616 (16)	−0.0081 (13)	0.0280 (14)	0.0066 (12)
C39	0.098 (2)	0.0449 (14)	0.0665 (18)	0.0040 (15)	0.0416 (17)	0.0154 (13)
C38	0.0668 (18)	0.0679 (17)	0.0604 (17)	0.0189 (15)	0.0251 (14)	0.0241 (14)
C46	0.0460 (16)	0.0740 (18)	0.0660 (17)	−0.0027 (14)	0.0145 (13)	−0.0013 (14)
C45	0.069 (2)	0.0770 (19)	0.0661 (18)	0.0215 (17)	0.0265 (15)	0.0111 (15)

Geometric parameters (Å, º)

O1—H2	0.838 (2)	C29—C30	1.431 (3)
O1—H1	0.838 (2)	C65—C64	1.399 (3)
O2—H3	0.838 (2)	C65—C66	1.419 (3)
O2—H4	0.839 (2)	C53—C52	1.410 (3)
Fe1—C3	1.866 (2)	C56—C55	1.360 (3)
Fe1—C2	1.880 (2)	C56—C57	1.401 (3)
Fe1—C5	1.8939 (17)	C56—H56	0.9300
Fe1—C6	1.8985 (18)	C49—C50	1.350 (3)
Fe1—C4	1.906 (2)	C49—H49	0.9300
Fe1—C1	1.9145 (19)	N16—C30	1.340 (2)
C2—N2	1.142 (2)	N16—C36	1.344 (2)
C4—N4	1.153 (2)	C66—C61	1.423 (3)
C5—N5	1.149 (2)	C70—C69	1.349 (3)
C3—N3	1.155 (2)	C70—H70	0.9300
C6—N6	1.147 (2)	C30—C25	1.412 (3)
N6—H10	1.33 (3)	C28—C27	1.353 (3)
C1—N1	1.1540 (19)	C28—H28	0.9300
N3—H8	0.91 (2)	C26—C25	1.345 (3)
N2—H9	0.98 (3)	C26—C27	1.404 (3)
Fe2—C10	1.882 (2)	C26—H26	0.9300
Fe2—C12	1.8866 (18)	C34—C33	1.351 (3)
Fe2—C11	1.8912 (18)	C34—C35	1.413 (3)
Fe2—C8	1.9122 (19)	C34—H34	0.9300
Fe2—C7	1.912 (2)	C35—C36	1.427 (3)
Fe2—C9	1.917 (2)	C52—C51	1.351 (3)
C8—N8	1.1509 (19)	C52—H52	0.9300
C7—N7	1.160 (2)	C25—H25	0.9300
C11—N11	1.143 (2)	C55—H55	0.9300
C10—N10	1.145 (2)	C62—C61	1.341 (3)
C12—N12	1.145 (2)	C62—C63	1.404 (3)
N11—H12	1.10 (3)	C62—H62	0.9300
C9—N9	1.160 (2)	C27—H27	0.9300
N10—H11	0.99 (2)	C50—C51	1.398 (3)
N13—C24	1.338 (3)	C50—H50	0.9300
N13—C17	1.347 (2)	C36—C31	1.421 (3)
C17—C16	1.416 (3)	C64—C63	1.355 (3)
C17—C18	1.422 (3)	C64—H64	0.9300
C18—N14	1.339 (3)	C51—H51	0.9300
C18—C13	1.422 (3)	C61—H61	0.9300
C16—C15	1.352 (3)	C58—C57	1.344 (3)
C16—H16	0.9300	C58—H58	0.9300
C15—C14	1.399 (3)	C68—C67	1.350 (3)
C15—H15	0.9300	C68—C69	1.407 (3)
N14—C19	1.340 (3)	C68—H68	0.9300
C13—C14	1.336 (3)	C31—C32	1.341 (3)
C13—H13	0.9300	C31—H31	0.9300
C24—C19	1.422 (3)	C69—H69	0.9300
C24—C23	1.429 (3)	C32—C33	1.414 (3)
C19—C20	1.433 (3)	C32—H32	0.9300
C20—C21	1.338 (4)	C57—H57	0.9300
C20—H20	0.9300	C33—H33	0.9300
C14—H14	0.9300	C67—H67	0.9300
C23—C22	1.357 (4)	C63—H63	0.9300
C23—H23	0.9300	N18—C48	1.338 (3)
C22—C21	1.396 (5)	N18—C42	1.350 (2)
C22—H22	0.9300	N18—H7	0.84 (2)
C21—H21	0.9300	N17—C41	1.332 (3)
N22—C71	1.341 (2)	N17—C47	1.341 (2)
N22—C65	1.351 (2)	C47—C48	1.417 (3)
N22—H6	0.866 (18)	C47—C46	1.423 (3)
N20—C54	1.348 (2)	C41—C42	1.425 (3)
N20—C60	1.351 (2)	C41—C40	1.425 (3)
N20—H5	0.95 (2)	C48—C43	1.415 (3)
N19—C59	1.335 (2)	C42—C37	1.410 (3)
N19—C53	1.342 (2)	C44—C43	1.339 (3)
C54—C49	1.411 (2)	C44—C45	1.405 (3)
C54—C53	1.420 (2)	C44—H44	0.9300
C60—C55	1.411 (3)	C37—C38	1.353 (3)
C60—C59	1.419 (3)	C37—H37	0.9300
N23—C66	1.335 (2)	C43—H43	0.9300
N23—C72	1.346 (2)	C40—C39	1.348 (3)
C72—C67	1.416 (3)	C40—H40	0.9300
C72—C71	1.428 (3)	C39—C38	1.397 (3)
C59—C58	1.431 (3)	C39—H39	0.9300
C71—C70	1.408 (2)	C38—H38	0.9300
N15—C29	1.347 (2)	C46—C45	1.351 (3)
N15—C35	1.353 (2)	C46—H46	0.9300
C29—C28	1.429 (3)	C45—H45	0.9300
H2—O1—H1	112.2 (6)	C50—C49—C54	118.8 (2)
H3—O2—H4	111.7 (6)	C50—C49—H49	120.6
C3—Fe1—C2	92.18 (8)	C54—C49—H49	120.6
C3—Fe1—C5	89.31 (8)	C30—N16—C36	116.87 (19)
C2—Fe1—C5	86.83 (7)	N23—C66—C65	122.54 (19)
C3—Fe1—C6	92.11 (8)	N23—C66—C61	119.8 (2)
C2—Fe1—C6	89.41 (7)	C65—C66—C61	117.7 (2)
C5—Fe1—C6	176.03 (7)	C69—C70—C71	119.0 (2)
C3—Fe1—C4	85.54 (8)	C69—C70—H70	120.5
C2—Fe1—C4	177.72 (8)	C71—C70—H70	120.5
C5—Fe1—C4	93.29 (7)	N16—C30—C25	119.5 (2)
C6—Fe1—C4	90.51 (7)	N16—C30—C29	121.4 (2)
C3—Fe1—C1	174.38 (7)	C25—C30—C29	119.1 (2)
C2—Fe1—C1	93.39 (7)	C27—C28—C29	119.4 (2)
C5—Fe1—C1	91.72 (7)	C27—C28—H28	120.3
C6—Fe1—C1	87.23 (8)	C29—C28—H28	120.3
C4—Fe1—C1	88.88 (8)	C25—C26—C27	121.3 (2)
N2—C2—Fe1	176.24 (17)	C25—C26—H26	119.3
N4—C4—Fe1	176.59 (19)	C27—C26—H26	119.3
N5—C5—Fe1	175.14 (16)	C33—C34—C35	119.8 (2)
N3—C3—Fe1	175.26 (18)	C33—C34—H34	120.1
N6—C6—Fe1	177.16 (18)	C35—C34—H34	120.1
C6—N6—H10	173.7 (10)	N15—C35—C34	119.5 (2)
N1—C1—Fe1	175.47 (17)	N15—C35—C36	120.8 (2)
C3—N3—H8	164.8 (16)	C34—C35—C36	119.7 (2)
C2—N2—H9	170.8 (14)	C51—C52—C53	120.2 (2)
C10—Fe2—C12	90.21 (7)	C51—C52—H52	119.9
C10—Fe2—C11	94.20 (7)	C53—C52—H52	119.9
C12—Fe2—C11	175.55 (7)	C26—C25—C30	120.1 (2)
C10—Fe2—C8	176.00 (7)	C26—C25—H25	119.9
C12—Fe2—C8	87.76 (7)	C30—C25—H25	119.9
C11—Fe2—C8	87.81 (7)	C56—C55—C60	118.8 (2)
C10—Fe2—C7	87.35 (7)	C56—C55—H55	120.6
C12—Fe2—C7	90.63 (7)	C60—C55—H55	120.6
C11—Fe2—C7	88.94 (8)	C61—C62—C63	121.4 (2)
C8—Fe2—C7	89.23 (7)	C61—C62—H62	119.3
C10—Fe2—C9	91.35 (7)	C63—C62—H62	119.3
C12—Fe2—C9	93.95 (7)	C28—C27—C26	121.2 (2)
C11—Fe2—C9	86.60 (8)	C28—C27—H27	119.4
C8—Fe2—C9	92.22 (7)	C26—C27—H27	119.4
C7—Fe2—C9	175.25 (8)	C49—C50—C51	121.9 (2)
N8—C8—Fe2	178.33 (16)	C49—C50—H50	119.0
N7—C7—Fe2	176.50 (17)	C51—C50—H50	119.0
N11—C11—Fe2	176.04 (16)	N16—C36—C31	119.4 (2)
N10—C10—Fe2	175.94 (16)	N16—C36—C35	122.27 (19)
N12—C12—Fe2	176.96 (16)	C31—C36—C35	118.3 (2)
C11—N11—H12	167.0 (12)	C63—C64—C65	119.2 (2)
N9—C9—Fe2	174.57 (17)	C63—C64—H64	120.4
C10—N10—H11	171.7 (13)	C65—C64—H64	120.4
C24—N13—C17	116.7 (2)	C52—C51—C50	120.5 (2)
N13—C17—C16	119.3 (2)	C52—C51—H51	119.7
N13—C17—C18	121.6 (2)	C50—C51—H51	119.7
C16—C17—C18	119.11 (19)	C62—C61—C66	120.2 (2)
N14—C18—C17	121.7 (2)	C62—C61—H61	119.9
N14—C18—C13	120.3 (2)	C66—C61—H61	119.9
C17—C18—C13	118.1 (2)	C57—C58—C59	119.7 (2)
C15—C16—C17	120.1 (2)	C57—C58—H58	120.1
C15—C16—H16	119.9	C59—C58—H58	120.1
C17—C16—H16	119.9	C67—C68—C69	120.9 (2)
C16—C15—C14	120.8 (2)	C67—C68—H68	119.5
C16—C15—H15	119.6	C69—C68—H68	119.5
C14—C15—H15	119.6	C32—C31—C36	120.2 (2)
C18—N14—C19	116.6 (2)	C32—C31—H31	119.9
C14—C13—C18	120.8 (2)	C36—C31—H31	119.9
C14—C13—H13	119.6	C70—C69—C68	121.5 (2)
C18—C13—H13	119.6	C70—C69—H69	119.2
N13—C24—C19	121.5 (2)	C68—C69—H69	119.2
N13—C24—C23	119.2 (3)	C31—C32—C33	121.3 (2)
C19—C24—C23	119.4 (3)	C31—C32—H32	119.3
N14—C19—C24	122.0 (2)	C33—C32—H32	119.3
N14—C19—C20	119.8 (3)	C58—C57—C56	121.5 (2)
C24—C19—C20	118.1 (3)	C58—C57—H57	119.2
C21—C20—C19	120.3 (3)	C56—C57—H57	119.2
C21—C20—H20	119.9	C34—C33—C32	120.7 (2)
C19—C20—H20	119.9	C34—C33—H33	119.7
C13—C14—C15	121.1 (2)	C32—C33—H33	119.7
C13—C14—H14	119.5	C68—C67—C72	120.0 (2)
C15—C14—H14	119.5	C68—C67—H67	120.0
C22—C23—C24	119.4 (3)	C72—C67—H67	120.0
C22—C23—H23	120.3	C64—C63—C62	120.8 (2)
C24—C23—H23	120.3	C64—C63—H63	119.6
C23—C22—C21	121.1 (3)	C62—C63—H63	119.6
C23—C22—H22	119.4	C48—N18—C42	122.2 (2)
C21—C22—H22	119.4	C48—N18—H7	119.4 (14)
C20—C21—C22	121.7 (3)	C42—N18—H7	118.3 (14)
C20—C21—H21	119.2	C41—N17—C47	117.94 (19)
C22—C21—H21	119.2	N17—C47—C48	122.0 (2)
C71—N22—C65	122.47 (18)	N17—C47—C46	120.1 (2)
C71—N22—H6	118.7 (12)	C48—C47—C46	117.9 (2)
C65—N22—H6	118.9 (12)	N17—C41—C42	122.53 (19)
C54—N20—C60	120.55 (18)	N17—C41—C40	120.2 (2)
C54—N20—H5	120.4 (15)	C42—C41—C40	117.3 (2)
C60—N20—H5	119.0 (15)	N18—C48—C43	121.4 (2)
C59—N19—C53	117.22 (17)	N18—C48—C47	118.08 (19)
N20—C54—C49	121.14 (19)	C43—C48—C47	120.5 (2)
N20—C54—C53	118.88 (17)	N18—C42—C37	121.9 (2)
C49—C54—C53	119.97 (19)	N18—C42—C41	117.2 (2)
N20—C60—C55	121.3 (2)	C37—C42—C41	120.9 (2)
N20—C60—C59	118.21 (19)	C43—C44—C45	121.8 (2)
C55—C60—C59	120.47 (19)	C43—C44—H44	119.1
C66—N23—C72	117.99 (18)	C45—C44—H44	119.1
N23—C72—C67	119.7 (2)	C38—C37—C42	118.8 (2)
N23—C72—C71	122.0 (2)	C38—C37—H37	120.6
C67—C72—C71	118.3 (2)	C42—C37—H37	120.6
N19—C59—C60	122.97 (18)	C44—C43—C48	118.9 (2)
N19—C59—C58	118.9 (2)	C44—C43—H43	120.5
C60—C59—C58	118.2 (2)	C48—C43—H43	120.5
N22—C71—C70	122.23 (19)	C39—C40—C41	120.1 (2)
N22—C71—C72	117.55 (19)	C39—C40—H40	120.0
C70—C71—C72	120.2 (2)	C41—C40—H40	120.0
C29—N15—C35	116.85 (18)	C40—C39—C38	121.6 (2)
N15—C29—C28	119.4 (2)	C40—C39—H39	119.2
N15—C29—C30	121.79 (19)	C38—C39—H39	119.2
C28—C29—C30	118.8 (2)	C37—C38—C39	121.2 (2)
N22—C65—C64	121.81 (19)	C37—C38—H38	119.4
N22—C65—C66	117.4 (2)	C39—C38—H38	119.4
C64—C65—C66	120.74 (19)	C45—C46—C47	120.1 (2)
N19—C53—C52	119.30 (18)	C45—C46—H46	119.9
N19—C53—C54	122.15 (18)	C47—C46—H46	119.9
C52—C53—C54	118.55 (18)	C46—C45—C44	120.7 (3)
C55—C56—C57	121.3 (2)	C46—C45—H45	119.6
C55—C56—H56	119.3	C44—C45—H45	119.6
C57—C56—H56	119.3

Tris(phenazinium) tetracyanobis(hydrogen cyanide)ferrate(II) triscyanotris(hydrogen cyanide)ferrate(II)–phenazine–water (1/2/2) (II)

Crystal data

(C12H9N2)3[Fe(CN)4(HCN)2][Fe(CN)3(HCN)3]·2C12H8N2·2H2O	Z = 2
Mr = 1369.05	F(000) = 1412
Triclinic, P1	Dx = 1.426 Mg m^−3
a = 14.2252 (6) Å	Mo Kα radiation, λ = 0.71073 Å
b = 16.1364 (6) Å	Cell parameters from 10842 reflections
c = 16.2813 (7) Å	θ = 3.8–39.0°
α = 89.859 (3)°	µ = 0.52 mm^−1
β = 67.664 (4)°	T = 150 K
γ = 68.977 (4)°	Block, red
V = 3187.7 (3) Å^3	0.40 × 0.32 × 0.26 mm

Data collection

Oxford Diffraction Xcalibur CCD diffractometer	12564 reflections with I > 2σ(I)
Radiation source: Enhance (Mo) X-ray Source	Rint = 0.029
ω scan	θmax = 25.0°, θmin = 3.8°
Absorption correction: multi-scan (CrysAlis RED; Oxford Diffraction, 2008)	h = −16→16
Tmin = 0.966, Tmax = 1.000	k = −19→19
17578 measured reflections	l = −19→19
17578 independent reflections

Refinement

Refinement on F^2	8 restraints
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.036	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.092	w = 1/[σ^2(Fo^2) + (0.0505P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 0.94	(Δ/σ)max = 0.001
17578 reflections	Δρmax = 0.63 e Å^−3
931 parameters	Δρmin = −0.36 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. Refined as a 2-component twin using 'Make HKLF' routine implemented in WinGX (Farugia, 2012), with twin law matrix obtained from PLATON (Spek, 2003).

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

	x	y	z	Uiso*/Ueq
O1	0.75164 (18)	0.93866 (17)	0.76859 (15)	0.0282 (5)
N18	0.82088 (19)	0.71160 (17)	1.04585 (15)	0.0200 (6)
N20	1.0720 (2)	0.67340 (18)	0.85569 (16)	0.0259 (6)
N17	0.6712 (2)	0.75558 (18)	0.96585 (15)	0.0251 (6)
N19	0.92017 (19)	0.80888 (17)	0.80613 (15)	0.0208 (6)
C41	0.7982 (2)	0.6458 (2)	1.01611 (17)	0.0178 (7)
C59	0.9796 (2)	0.8289 (2)	0.84462 (17)	0.0192 (7)
C60	1.0564 (2)	0.7601 (2)	0.86975 (19)	0.0222 (7)
C57	1.0300 (2)	0.9394 (2)	0.89685 (18)	0.0277 (8)
H57	1.023184	0.998601	0.905576	0.033*
C48	0.7727 (2)	0.7981 (2)	1.03735 (17)	0.0206 (7)
C52	1.0283 (2)	0.5621 (2)	0.79813 (19)	0.0252 (7)
H52	1.077596	0.516983	0.814351	0.030*
C54	0.9367 (2)	0.7219 (2)	0.79097 (18)	0.0200 (7)
C42	0.7212 (2)	0.6702 (2)	0.97504 (17)	0.0203 (7)
C53	1.0137 (2)	0.6533 (2)	0.81632 (18)	0.0208 (7)
C39	0.8210 (2)	0.4924 (2)	0.99697 (19)	0.0277 (8)
H39	0.852396	0.433125	1.004552	0.033*
C37	0.6988 (3)	0.6003 (2)	0.94355 (19)	0.0270 (8)
H37	0.650470	0.613694	0.915230	0.032*
C40	0.8473 (2)	0.5564 (2)	1.02728 (18)	0.0240 (7)
H40	0.896597	0.541054	1.054677	0.029*
C50	0.8951 (2)	0.6082 (2)	0.73267 (19)	0.0270 (8)
H50	0.856675	0.592036	0.704802	0.032*
C56	1.1039 (3)	0.8715 (2)	0.9227 (2)	0.0351 (9)
H56	1.144263	0.886999	0.949021	0.042*
C58	0.9685 (2)	0.9195 (2)	0.85942 (18)	0.0235 (7)
H58	0.919315	0.965023	0.843471	0.028*
C51	0.9715 (3)	0.5406 (2)	0.75771 (19)	0.0286 (8)
H51	0.982431	0.480770	0.745995	0.034*
C49	0.8777 (2)	0.6962 (2)	0.74905 (19)	0.0242 (7)
H49	0.827041	0.739778	0.732821	0.029*
C43	0.7969 (3)	0.8664 (2)	1.06879 (18)	0.0255 (7)
H43	0.847306	0.852642	1.095019	0.031*
C55	1.1175 (3)	0.7849 (2)	0.9100 (2)	0.0341 (8)
H55	1.166647	0.741212	0.927596	0.041*
C47	0.6957 (2)	0.8190 (2)	0.99650 (18)	0.0226 (7)
C38	0.7471 (3)	0.5143 (2)	0.95445 (19)	0.0301 (8)
H38	0.731507	0.469328	0.933699	0.036*
C46	0.6438 (3)	0.9105 (2)	0.9886 (2)	0.0319 (8)
H46	0.593345	0.926112	0.962360	0.038*
C45	0.6682 (3)	0.9747 (2)	1.0196 (2)	0.0353 (9)
H45	0.634085	1.034346	1.014310	0.042*
C44	0.7448 (3)	0.9523 (2)	1.05981 (19)	0.0339 (8)
H44	0.759700	0.997722	1.080607	0.041*
Fe1	0.03403 (3)	0.74839 (3)	0.24856 (2)	0.01114 (10)
Fe2	0.49475 (3)	0.76435 (3)	0.72995 (2)	0.01107 (10)
N5	−0.13258 (19)	0.92649 (16)	0.23911 (15)	0.0166 (5)
N6	0.19193 (19)	0.57050 (17)	0.26828 (15)	0.0181 (6)
N7	0.36863 (19)	0.66686 (16)	0.67847 (14)	0.0177 (5)
N12	0.66794 (18)	0.58411 (16)	0.72971 (14)	0.0174 (5)
N1	−0.1607 (2)	0.74593 (16)	0.41320 (16)	0.0194 (6)
N11	0.30667 (19)	0.93404 (16)	0.73367 (14)	0.0182 (6)
N10	0.3626 (2)	0.76776 (17)	0.92808 (17)	0.0215 (6)
N8	0.6532 (2)	0.76139 (16)	0.53862 (16)	0.0206 (6)
N9	0.6103 (2)	0.87291 (17)	0.77342 (16)	0.0206 (6)
N3	0.2201 (2)	0.75730 (19)	0.07945 (17)	0.0291 (7)
N2	−0.04810 (19)	0.66717 (17)	0.13346 (16)	0.0240 (6)
N4	0.12403 (19)	0.84577 (16)	0.34332 (15)	0.0206 (6)
C5	−0.0663 (2)	0.85990 (19)	0.24077 (16)	0.0124 (6)
C10	0.4119 (2)	0.76623 (18)	0.85317 (19)	0.0144 (6)
C6	0.1312 (2)	0.63737 (19)	0.26044 (16)	0.0128 (6)
C7	0.4193 (2)	0.70032 (18)	0.69596 (17)	0.0138 (6)
C2	−0.0147 (2)	0.69368 (19)	0.17741 (18)	0.0158 (6)
C8	0.5884 (2)	0.76206 (18)	0.60841 (19)	0.0146 (6)
C11	0.3804 (2)	0.87082 (18)	0.73103 (17)	0.0126 (6)
C9	0.5653 (2)	0.83067 (19)	0.75992 (17)	0.0143 (6)
C3	0.1485 (2)	0.75316 (19)	0.14230 (19)	0.0171 (7)
C1	−0.0839 (2)	0.74559 (18)	0.35317 (18)	0.0140 (6)
C12	0.6038 (2)	0.65271 (19)	0.72978 (17)	0.0130 (6)
C4	0.0852 (2)	0.80951 (19)	0.31183 (17)	0.0143 (6)
C17	0.4159 (2)	0.71702 (19)	0.44388 (17)	0.0137 (6)
C18	0.3384 (2)	0.73504 (19)	0.40354 (17)	0.0144 (6)
C19	0.4000 (2)	0.9396 (2)	0.50069 (17)	0.0182 (7)
H19	0.447884	0.927953	0.529318	0.022*
C31	0.6783 (2)	0.7553 (2)	0.28199 (18)	0.0220 (7)
H31	0.731634	0.716813	0.299347	0.026*
C13	0.3187 (2)	0.66438 (19)	0.37235 (17)	0.0167 (6)
H13	0.267170	0.676219	0.347426	0.020*
C16	0.4722 (2)	0.62664 (19)	0.45062 (17)	0.0179 (7)
H16	0.521854	0.613470	0.477614	0.021*
C15	0.4542 (2)	0.5592 (2)	0.41798 (17)	0.0190 (7)
H15	0.493179	0.499977	0.421093	0.023*
C14	0.3759 (2)	0.57848 (19)	0.37896 (17)	0.0188 (7)
H14	0.363669	0.531586	0.357647	0.023*
C22	0.2544 (2)	0.97814 (19)	0.41437 (18)	0.0181 (7)
H22	0.206806	0.991607	0.385371	0.022*
C23	0.3065 (2)	0.88875 (19)	0.42498 (17)	0.0147 (6)
C27	0.5564 (3)	0.4765 (2)	0.15397 (19)	0.0276 (8)
H27	0.570966	0.415319	0.147241	0.033*
C20	0.3469 (2)	1.0254 (2)	0.49130 (18)	0.0224 (7)
H20	0.358117	1.072043	0.514186	0.027*
C32	0.6549 (2)	0.8448 (2)	0.29228 (18)	0.0241 (7)
H32	0.692643	0.867032	0.316096	0.029*
C25	0.4526 (2)	0.6261 (2)	0.13653 (18)	0.0236 (7)
H25	0.399531	0.664447	0.118866	0.028*
C35	0.5408 (2)	0.7800 (2)	0.21833 (17)	0.0173 (7)
C36	0.6224 (2)	0.7195 (2)	0.24495 (17)	0.0177 (6)
C24	0.3829 (2)	0.86778 (19)	0.46702 (17)	0.0154 (6)
C21	0.2746 (2)	1.0445 (2)	0.44711 (18)	0.0220 (7)
H21	0.240316	1.103500	0.440306	0.026*
C34	0.5184 (2)	0.8737 (2)	0.23058 (18)	0.0223 (7)
H34	0.465877	0.913886	0.213485	0.027*
C26	0.4755 (3)	0.5367 (2)	0.12792 (19)	0.0276 (8)
H26	0.437473	0.514385	0.104496	0.033*
C30	0.5097 (2)	0.6614 (2)	0.17254 (17)	0.0182 (7)
C33	0.5733 (2)	0.9047 (2)	0.26705 (18)	0.0240 (7)
H33	0.557091	0.966071	0.275547	0.029*
C28	0.6128 (2)	0.5075 (2)	0.18868 (18)	0.0225 (7)
H28	0.665734	0.467493	0.205369	0.027*
C29	0.5914 (2)	0.6006 (2)	0.19964 (18)	0.0196 (7)
N15	0.48553 (18)	0.75022 (16)	0.18233 (14)	0.0182 (5)
N13	0.28631 (19)	0.82132 (16)	0.39624 (14)	0.0149 (5)
N14	0.43626 (18)	0.78321 (16)	0.47573 (14)	0.0161 (5)
N16	0.64675 (18)	0.63037 (16)	0.23537 (14)	0.0192 (6)
N21	0.06207 (18)	0.70299 (16)	0.54214 (14)	0.0179 (5)
N22	0.20910 (18)	0.67662 (16)	0.62416 (14)	0.0154 (5)
C62	0.1728 (2)	0.4605 (2)	0.52270 (19)	0.0252 (7)
H62	0.168184	0.411343	0.497253	0.030*
C71	0.0767 (2)	0.77231 (19)	0.57335 (17)	0.0156 (6)
C70	0.0167 (2)	0.8610 (2)	0.56354 (18)	0.0207 (7)
H70	−0.033045	0.870421	0.537030	0.025*
C67	0.1687 (2)	0.83522 (19)	0.64290 (17)	0.0181 (7)
H67	0.219036	0.827605	0.668488	0.022*
C65	0.1950 (2)	0.60518 (19)	0.59476 (17)	0.0153 (6)
C61	0.1131 (2)	0.5446 (2)	0.51520 (18)	0.0216 (7)
H61	0.066274	0.552868	0.485928	0.026*
C68	0.1085 (2)	0.9187 (2)	0.63207 (18)	0.0208 (7)
H68	0.118050	0.968246	0.651053	0.025*
C69	0.0320 (2)	0.9319 (2)	0.59277 (18)	0.0226 (7)
H69	−0.008256	0.989694	0.586922	0.027*
C72	0.1527 (2)	0.76102 (19)	0.61440 (17)	0.0153 (6)
C64	0.2539 (2)	0.51719 (19)	0.60533 (18)	0.0190 (7)
H64	0.299189	0.507505	0.636169	0.023*
C66	0.1211 (2)	0.6202 (2)	0.55151 (17)	0.0176 (7)
C63	0.2427 (2)	0.4466 (2)	0.56914 (19)	0.0227 (7)
H63	0.281566	0.388421	0.575079	0.027*
H10	0.297 (4)	0.757 (3)	1.005 (3)	0.102 (15)*
H4	0.231 (3)	0.837 (2)	0.3735 (19)	0.041 (10)*
H8	0.264 (3)	0.668 (2)	0.647 (2)	0.061 (12)*
H7	0.876 (3)	0.695 (2)	1.080 (2)	0.058 (11)*
H2	0.8059 (18)	0.8996 (14)	0.777 (2)	0.047 (11)*
H3	0.740 (3)	0.9905 (8)	0.793 (2)	0.064 (14)*
H1	−0.236 (3)	0.747 (3)	0.464 (3)	0.075 (13)*
H9	0.662 (3)	0.902 (3)	0.774 (3)	0.087 (15)*
H5	−0.225 (3)	1.000 (3)	0.255 (2)	0.077 (13)*
H6	0.255 (4)	0.500 (3)	0.273 (3)	0.115 (17)*
O2	0.3037 (3)	0.88965 (18)	0.1594 (2)	0.0575 (8)
H11	0.344 (2)	0.8453 (19)	0.176 (2)	0.086*
H12	0.2367 (10)	0.894 (3)	0.184 (2)	0.16 (3)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
O1	0.0305 (13)	0.0316 (15)	0.0382 (13)	−0.0196 (11)	−0.0230 (12)	0.0147 (12)
N18	0.0182 (13)	0.0284 (16)	0.0132 (12)	−0.0103 (12)	−0.0049 (11)	0.0010 (11)
N20	0.0260 (14)	0.0284 (17)	0.0247 (14)	−0.0107 (12)	−0.0116 (13)	0.0031 (11)
N17	0.0249 (14)	0.0354 (18)	0.0170 (13)	−0.0145 (13)	−0.0078 (12)	0.0061 (11)
N19	0.0197 (13)	0.0234 (16)	0.0183 (13)	−0.0100 (11)	−0.0049 (12)	0.0027 (11)
C41	0.0142 (14)	0.0292 (19)	0.0091 (14)	−0.0131 (14)	0.0005 (13)	−0.0001 (12)
C59	0.0173 (15)	0.0283 (19)	0.0118 (14)	−0.0121 (14)	−0.0028 (13)	0.0035 (13)
C60	0.0207 (16)	0.0250 (19)	0.0216 (16)	−0.0112 (14)	−0.0071 (14)	−0.0003 (13)
C57	0.0327 (18)	0.030 (2)	0.0187 (16)	−0.0194 (16)	−0.0021 (16)	−0.0032 (14)
C48	0.0214 (16)	0.0274 (19)	0.0106 (14)	−0.0114 (14)	−0.0021 (14)	0.0018 (13)
C52	0.0268 (17)	0.0257 (19)	0.0230 (16)	−0.0122 (15)	−0.0083 (15)	0.0072 (13)
C54	0.0148 (15)	0.0256 (19)	0.0149 (15)	−0.0088 (14)	−0.0002 (13)	0.0013 (13)
C42	0.0196 (15)	0.030 (2)	0.0116 (15)	−0.0130 (14)	−0.0033 (13)	0.0020 (13)
C53	0.0214 (16)	0.0256 (19)	0.0167 (15)	−0.0125 (14)	−0.0061 (14)	0.0040 (13)
C39	0.0241 (17)	0.027 (2)	0.0211 (16)	−0.0077 (15)	0.0005 (15)	−0.0034 (14)
C37	0.0284 (17)	0.043 (2)	0.0182 (16)	−0.0210 (16)	−0.0110 (15)	0.0024 (14)
C40	0.0190 (16)	0.031 (2)	0.0152 (15)	−0.0067 (14)	−0.0031 (14)	0.0011 (13)
C50	0.0224 (16)	0.037 (2)	0.0257 (17)	−0.0188 (16)	−0.0074 (15)	0.0004 (15)
C56	0.0317 (19)	0.042 (2)	0.038 (2)	−0.0185 (17)	−0.0173 (17)	−0.0044 (16)
C58	0.0268 (17)	0.0236 (19)	0.0200 (16)	−0.0132 (15)	−0.0062 (15)	0.0036 (13)
C51	0.0326 (18)	0.024 (2)	0.0268 (18)	−0.0171 (16)	−0.0035 (16)	0.0015 (14)
C49	0.0202 (16)	0.028 (2)	0.0262 (17)	−0.0118 (14)	−0.0091 (15)	0.0024 (14)
C43	0.0294 (17)	0.036 (2)	0.0147 (15)	−0.0213 (16)	−0.0051 (15)	0.0026 (14)
C55	0.0317 (18)	0.037 (2)	0.041 (2)	−0.0126 (17)	−0.0229 (17)	0.0003 (16)
C47	0.0227 (16)	0.029 (2)	0.0135 (15)	−0.0102 (14)	−0.0044 (14)	0.0030 (13)
C38	0.0300 (18)	0.035 (2)	0.0210 (17)	−0.0195 (17)	0.0005 (16)	−0.0069 (14)
C46	0.038 (2)	0.035 (2)	0.0219 (17)	−0.0136 (17)	−0.0118 (16)	0.0085 (15)
C45	0.044 (2)	0.030 (2)	0.0243 (18)	−0.0118 (17)	−0.0080 (17)	0.0063 (15)
C44	0.046 (2)	0.034 (2)	0.0196 (17)	−0.0253 (18)	−0.0014 (17)	−0.0008 (15)
Fe1	0.0092 (2)	0.0093 (2)	0.0133 (2)	−0.00230 (16)	−0.00408 (18)	0.00231 (16)
Fe2	0.0094 (2)	0.0088 (2)	0.0131 (2)	−0.00259 (16)	−0.00350 (18)	0.00201 (16)
N5	0.0164 (12)	0.0104 (14)	0.0260 (13)	−0.0043 (11)	−0.0125 (11)	0.0035 (10)
N6	0.0181 (13)	0.0126 (15)	0.0237 (13)	−0.0035 (11)	−0.0110 (12)	0.0014 (10)
N7	0.0198 (13)	0.0145 (14)	0.0206 (13)	−0.0062 (11)	−0.0104 (12)	0.0041 (10)
N12	0.0154 (12)	0.0121 (14)	0.0253 (13)	−0.0030 (11)	−0.0111 (11)	0.0038 (10)
N1	0.0139 (13)	0.0215 (15)	0.0167 (13)	−0.0074 (11)	0.0006 (13)	0.0028 (11)
N11	0.0180 (13)	0.0135 (15)	0.0224 (13)	−0.0038 (11)	−0.0098 (12)	0.0020 (10)
N10	0.0203 (13)	0.0261 (16)	0.0168 (14)	−0.0113 (12)	−0.0040 (12)	0.0025 (11)
N8	0.0218 (13)	0.0144 (14)	0.0190 (13)	−0.0070 (11)	−0.0015 (13)	0.0009 (10)
N9	0.0215 (14)	0.0193 (15)	0.0247 (14)	−0.0097 (12)	−0.0116 (12)	0.0036 (11)
N3	0.0213 (14)	0.0447 (19)	0.0190 (14)	−0.0137 (13)	−0.0050 (13)	0.0119 (13)
N2	0.0199 (13)	0.0245 (16)	0.0265 (14)	−0.0056 (12)	−0.0109 (13)	−0.0052 (11)
N4	0.0214 (13)	0.0144 (14)	0.0280 (14)	−0.0044 (11)	−0.0146 (12)	0.0016 (11)
C5	0.0124 (14)	0.0157 (17)	0.0124 (14)	−0.0088 (13)	−0.0054 (12)	0.0026 (11)
C10	0.0132 (15)	0.0088 (15)	0.0219 (17)	−0.0032 (12)	−0.0089 (14)	0.0013 (12)
C6	0.0111 (14)	0.0161 (17)	0.0122 (14)	−0.0073 (13)	−0.0038 (12)	−0.0009 (11)
C7	0.0132 (14)	0.0105 (16)	0.0129 (14)	0.0006 (12)	−0.0053 (13)	0.0021 (11)
C2	0.0097 (14)	0.0134 (16)	0.0159 (15)	0.0001 (12)	−0.0007 (13)	0.0029 (12)
C8	0.0140 (15)	0.0079 (15)	0.0212 (16)	−0.0022 (12)	−0.0086 (14)	0.0026 (12)
C11	0.0154 (14)	0.0121 (16)	0.0134 (14)	−0.0082 (13)	−0.0062 (13)	0.0021 (11)
C9	0.0109 (14)	0.0121 (16)	0.0131 (14)	0.0007 (12)	−0.0029 (13)	0.0003 (11)
C3	0.0143 (15)	0.0166 (17)	0.0171 (15)	0.0000 (13)	−0.0087 (14)	0.0030 (12)
C1	0.0164 (15)	0.0076 (15)	0.0158 (15)	0.0003 (12)	−0.0090 (14)	−0.0003 (11)
C12	0.0130 (14)	0.0130 (17)	0.0146 (14)	−0.0075 (12)	−0.0051 (13)	0.0010 (11)
C4	0.0096 (14)	0.0133 (16)	0.0122 (14)	0.0022 (12)	−0.0027 (13)	0.0030 (11)
C17	0.0097 (13)	0.0177 (17)	0.0123 (14)	−0.0061 (12)	−0.0023 (12)	0.0026 (12)
C18	0.0128 (14)	0.0151 (17)	0.0110 (14)	−0.0045 (12)	−0.0012 (13)	0.0023 (11)
C19	0.0167 (15)	0.0230 (18)	0.0180 (15)	−0.0096 (13)	−0.0084 (13)	0.0012 (12)
C31	0.0173 (15)	0.030 (2)	0.0181 (15)	−0.0102 (14)	−0.0059 (14)	0.0046 (13)
C13	0.0152 (14)	0.0196 (17)	0.0154 (14)	−0.0077 (13)	−0.0053 (13)	0.0022 (12)
C16	0.0154 (14)	0.0195 (18)	0.0148 (14)	−0.0044 (13)	−0.0043 (13)	0.0048 (12)
C15	0.0190 (15)	0.0126 (17)	0.0186 (15)	−0.0033 (13)	−0.0035 (14)	0.0053 (12)
C14	0.0201 (15)	0.0163 (17)	0.0178 (15)	−0.0091 (13)	−0.0037 (14)	−0.0002 (12)
C22	0.0179 (15)	0.0150 (17)	0.0204 (15)	−0.0042 (13)	−0.0088 (14)	0.0028 (12)
C23	0.0122 (14)	0.0182 (17)	0.0118 (14)	−0.0050 (12)	−0.0038 (13)	−0.0008 (12)
C27	0.0337 (18)	0.0151 (18)	0.0260 (17)	−0.0127 (15)	−0.0009 (16)	−0.0002 (13)
C20	0.0237 (16)	0.0222 (19)	0.0247 (16)	−0.0129 (14)	−0.0094 (15)	0.0001 (13)
C32	0.0233 (16)	0.032 (2)	0.0196 (16)	−0.0185 (15)	−0.0042 (14)	−0.0011 (13)
C25	0.0225 (16)	0.029 (2)	0.0238 (16)	−0.0134 (15)	−0.0105 (15)	0.0042 (14)
C35	0.0152 (14)	0.0222 (18)	0.0140 (14)	−0.0097 (13)	−0.0032 (13)	0.0026 (12)
C36	0.0163 (15)	0.0225 (18)	0.0114 (14)	−0.0084 (13)	−0.0018 (13)	0.0019 (12)
C24	0.0109 (14)	0.0198 (17)	0.0110 (14)	−0.0043 (12)	−0.0015 (12)	0.0009 (12)
C21	0.0230 (16)	0.0140 (17)	0.0272 (17)	−0.0052 (13)	−0.0102 (15)	0.0052 (13)
C34	0.0181 (15)	0.0205 (18)	0.0242 (16)	−0.0080 (13)	−0.0040 (14)	0.0039 (13)
C26	0.0305 (18)	0.032 (2)	0.0263 (17)	−0.0226 (16)	−0.0073 (16)	0.0000 (14)
C30	0.0169 (15)	0.0209 (18)	0.0136 (15)	−0.0083 (13)	−0.0018 (13)	0.0027 (12)
C33	0.0250 (17)	0.0203 (18)	0.0228 (16)	−0.0140 (14)	−0.0008 (15)	0.0007 (13)
C28	0.0223 (16)	0.0202 (18)	0.0220 (16)	−0.0105 (14)	−0.0037 (14)	0.0030 (13)
C29	0.0174 (15)	0.0216 (18)	0.0150 (15)	−0.0088 (13)	−0.0006 (13)	0.0039 (12)
N15	0.0172 (12)	0.0218 (15)	0.0179 (12)	−0.0108 (11)	−0.0065 (11)	0.0050 (10)
N13	0.0149 (12)	0.0150 (14)	0.0159 (12)	−0.0058 (11)	−0.0073 (11)	0.0034 (10)
N14	0.0139 (12)	0.0177 (14)	0.0176 (12)	−0.0063 (10)	−0.0070 (11)	0.0032 (10)
N16	0.0170 (12)	0.0218 (15)	0.0174 (12)	−0.0091 (11)	−0.0041 (11)	0.0029 (10)
N21	0.0139 (12)	0.0185 (15)	0.0200 (13)	−0.0065 (11)	−0.0053 (11)	0.0002 (10)
N22	0.0136 (12)	0.0173 (14)	0.0147 (12)	−0.0063 (11)	−0.0048 (11)	0.0013 (10)
C62	0.0241 (16)	0.0201 (19)	0.0294 (17)	−0.0101 (14)	−0.0074 (15)	−0.0033 (13)
C71	0.0108 (14)	0.0164 (17)	0.0164 (15)	−0.0048 (12)	−0.0025 (13)	−0.0011 (12)
C70	0.0163 (15)	0.0193 (18)	0.0228 (16)	−0.0030 (13)	−0.0076 (14)	0.0010 (13)
C67	0.0179 (15)	0.0200 (18)	0.0175 (15)	−0.0091 (13)	−0.0067 (13)	0.0015 (12)
C65	0.0127 (14)	0.0182 (17)	0.0122 (14)	−0.0078 (12)	−0.0006 (13)	0.0001 (12)
C61	0.0193 (15)	0.0239 (19)	0.0252 (16)	−0.0116 (14)	−0.0098 (14)	0.0011 (13)
C68	0.0232 (16)	0.0173 (18)	0.0186 (15)	−0.0101 (14)	−0.0030 (14)	−0.0019 (12)
C69	0.0194 (16)	0.0164 (18)	0.0260 (17)	−0.0026 (13)	−0.0070 (15)	0.0023 (13)
C72	0.0120 (14)	0.0168 (17)	0.0121 (14)	−0.0045 (12)	−0.0007 (13)	0.0000 (12)
C64	0.0155 (15)	0.0180 (17)	0.0208 (15)	−0.0039 (13)	−0.0070 (14)	0.0043 (12)
C66	0.0133 (14)	0.0187 (17)	0.0156 (15)	−0.0042 (13)	−0.0023 (13)	−0.0001 (12)
C63	0.0225 (16)	0.0139 (17)	0.0310 (17)	−0.0073 (13)	−0.0100 (15)	0.0040 (13)
O2	0.069 (2)	0.0292 (18)	0.109 (2)	−0.0254 (14)	−0.0661 (19)	0.0261 (15)

Geometric parameters (Å, º)

O1—H2	0.859 (3)	N2—C2	1.152 (3)
O1—H3	0.859 (3)	N4—C4	1.166 (3)
N18—C48	1.349 (4)	C17—N14	1.353 (4)
N18—C41	1.354 (4)	C17—C16	1.417 (4)
N18—H7	1.08 (3)	C17—C18	1.433 (3)
N20—C60	1.341 (4)	C18—N13	1.352 (3)
N20—C53	1.342 (4)	C18—C13	1.405 (4)
N17—C42	1.343 (4)	C19—C20	1.359 (4)
N17—C47	1.346 (4)	C19—C24	1.418 (4)
N19—C54	1.344 (4)	C19—H19	0.9300
N19—C59	1.346 (4)	C31—C32	1.356 (4)
C41—C40	1.405 (4)	C31—C36	1.424 (4)
C41—C42	1.432 (4)	C31—H31	0.9300
C59—C58	1.425 (4)	C13—C14	1.361 (4)
C59—C60	1.435 (4)	C13—H13	0.9300
C60—C55	1.424 (4)	C16—C15	1.356 (4)
C57—C58	1.358 (4)	C16—H16	0.9300
C57—C56	1.411 (4)	C15—C14	1.424 (4)
C57—H57	0.9300	C15—H15	0.9300
C48—C43	1.415 (4)	C14—H14	0.9300
C48—C47	1.429 (4)	C22—C21	1.362 (4)
C52—C51	1.346 (4)	C22—C23	1.410 (4)
C52—C53	1.426 (4)	C22—H22	0.9300
C52—H52	0.9300	C23—N13	1.347 (4)
C54—C49	1.425 (4)	C23—C24	1.437 (4)
C54—C53	1.437 (4)	C27—C28	1.359 (4)
C42—C37	1.422 (4)	C27—C26	1.420 (4)
C39—C40	1.367 (4)	C27—H27	0.9300
C39—C38	1.412 (4)	C20—C21	1.415 (4)
C39—H39	0.9300	C20—H20	0.9300
C37—C38	1.355 (4)	C32—C33	1.416 (4)
C37—H37	0.9300	C32—H32	0.9300
C40—H40	0.9300	C25—C26	1.355 (4)
C50—C49	1.359 (4)	C25—C30	1.422 (4)
C50—C51	1.421 (4)	C25—H25	0.9300
C50—H50	0.9300	C35—N15	1.347 (4)
C56—C55	1.347 (5)	C35—C34	1.428 (4)
C56—H56	0.9300	C35—C36	1.433 (4)
C58—H58	0.9300	C36—N16	1.348 (4)
C51—H51	0.9300	C24—N14	1.340 (3)
C49—H49	0.9300	C21—H21	0.9300
C43—C44	1.355 (4)	C34—C33	1.359 (4)
C43—H43	0.9300	C34—H34	0.9300
C55—H55	0.9300	C26—H26	0.9300
C47—C46	1.424 (4)	C30—N15	1.342 (4)
C38—H38	0.9300	C30—C29	1.442 (4)
C46—C45	1.357 (5)	C33—H33	0.9300
C46—H46	0.9300	C28—C29	1.418 (4)
C45—C44	1.416 (4)	C28—H28	0.9300
C45—H45	0.9300	C29—N16	1.346 (4)
C44—H44	0.9300	N13—H4	0.95 (3)
Fe1—C6	1.893 (3)	N21—C71	1.343 (4)
Fe1—C5	1.893 (3)	N21—C66	1.343 (3)
Fe1—C3	1.897 (3)	N22—C72	1.355 (3)
Fe1—C1	1.897 (3)	N22—C65	1.356 (4)
Fe1—C4	1.912 (3)	N22—H8	0.96 (4)
Fe1—C2	1.912 (3)	C62—C61	1.353 (4)
Fe2—C9	1.880 (3)	C62—C63	1.421 (4)
Fe2—C11	1.890 (3)	C62—H62	0.9300
Fe2—C10	1.895 (3)	C71—C70	1.425 (4)
Fe2—C12	1.909 (3)	C71—C72	1.434 (4)
Fe2—C8	1.911 (3)	C70—C69	1.356 (4)
Fe2—C7	1.943 (3)	C70—H70	0.9300
N5—C5	1.156 (3)	C67—C68	1.365 (4)
N5—H5	1.35 (4)	C67—C72	1.407 (4)
N6—C6	1.158 (3)	C67—H67	0.9300
N6—H6	1.19 (5)	C65—C64	1.415 (4)
N7—C7	1.152 (4)	C65—C66	1.429 (4)
N12—C12	1.155 (3)	C61—C66	1.416 (4)
N1—C1	1.154 (3)	C61—H61	0.9300
N1—H1	1.07 (4)	C68—C69	1.415 (4)
N11—C11	1.158 (3)	C68—H68	0.9300
N10—C10	1.148 (3)	C69—H69	0.9300
N10—H10	1.31 (5)	C64—C63	1.369 (4)
N8—C8	1.157 (3)	C64—H64	0.9300
N9—C9	1.160 (4)	C63—H63	0.9300
N9—H9	1.01 (5)	O2—H11	0.858 (3)
N3—C3	1.160 (3)	O2—H12	0.859 (3)
H2—O1—H3	107.7 (7)	N1—C1—Fe1	174.8 (2)
C48—N18—C41	121.4 (3)	N12—C12—Fe2	178.3 (2)
C48—N18—H7	119.0 (19)	N4—C4—Fe1	174.1 (2)
C41—N18—H7	119.4 (19)	N14—C17—C16	119.6 (2)
C60—N20—C53	117.3 (2)	N14—C17—C18	122.2 (2)
C42—N17—C47	117.9 (3)	C16—C17—C18	118.3 (3)
C54—N19—C59	117.4 (2)	N13—C18—C13	121.9 (2)
N18—C41—C40	120.7 (3)	N13—C18—C17	117.8 (3)
N18—C41—C42	118.2 (3)	C13—C18—C17	120.3 (3)
C40—C41—C42	121.1 (3)	C20—C19—C24	120.3 (3)
N19—C59—C58	119.9 (3)	C20—C19—H19	119.9
N19—C59—C60	121.2 (3)	C24—C19—H19	119.9
C58—C59—C60	118.8 (3)	C32—C31—C36	120.8 (3)
N20—C60—C55	119.6 (3)	C32—C31—H31	119.6
N20—C60—C59	121.5 (3)	C36—C31—H31	119.6
C55—C60—C59	119.0 (3)	C14—C13—C18	119.4 (3)
C58—C57—C56	120.9 (3)	C14—C13—H13	120.3
C58—C57—H57	119.6	C18—C13—H13	120.3
C56—C57—H57	119.6	C15—C16—C17	120.5 (3)
N18—C48—C43	121.0 (3)	C15—C16—H16	119.8
N18—C48—C47	118.2 (3)	C17—C16—H16	119.8
C43—C48—C47	120.8 (3)	C16—C15—C14	120.5 (3)
C51—C52—C53	120.7 (3)	C16—C15—H15	119.8
C51—C52—H52	119.7	C14—C15—H15	119.8
C53—C52—H52	119.7	C13—C14—C15	121.1 (3)
N19—C54—C49	120.1 (3)	C13—C14—H14	119.5
N19—C54—C53	121.1 (3)	C15—C14—H14	119.5
C49—C54—C53	118.8 (3)	C21—C22—C23	119.1 (3)
N17—C42—C37	120.4 (3)	C21—C22—H22	120.4
N17—C42—C41	122.1 (3)	C23—C22—H22	120.4
C37—C42—C41	117.6 (3)	N13—C23—C22	121.3 (2)
N20—C53—C52	119.9 (3)	N13—C23—C24	118.5 (3)
N20—C53—C54	121.5 (3)	C22—C23—C24	120.3 (3)
C52—C53—C54	118.6 (3)	C28—C27—C26	120.4 (3)
C40—C39—C38	121.5 (3)	C28—C27—H27	119.8
C40—C39—H39	119.3	C26—C27—H27	119.8
C38—C39—H39	119.3	C19—C20—C21	120.8 (3)
C38—C37—C42	120.6 (3)	C19—C20—H20	119.6
C38—C37—H37	119.7	C21—C20—H20	119.6
C42—C37—H37	119.7	C31—C32—C33	120.5 (3)
C39—C40—C41	118.5 (3)	C31—C32—H32	119.7
C39—C40—H40	120.7	C33—C32—H32	119.7
C41—C40—H40	120.7	C26—C25—C30	120.1 (3)
C49—C50—C51	120.7 (3)	C26—C25—H25	119.9
C49—C50—H50	119.7	C30—C25—H25	119.9
C51—C50—H50	119.7	N15—C35—C34	119.8 (2)
C55—C56—C57	121.5 (3)	N15—C35—C36	121.5 (3)
C55—C56—H56	119.3	C34—C35—C36	118.6 (3)
C57—C56—H56	119.3	N16—C36—C31	119.9 (3)
C57—C58—C59	119.9 (3)	N16—C36—C35	121.3 (3)
C57—C58—H58	120.1	C31—C36—C35	118.7 (3)
C59—C58—H58	120.1	N14—C24—C19	120.1 (2)
C52—C51—C50	120.9 (3)	N14—C24—C23	121.8 (3)
C52—C51—H51	119.5	C19—C24—C23	118.2 (3)
C50—C51—H51	119.5	C22—C21—C20	121.3 (3)
C50—C49—C54	120.3 (3)	C22—C21—H21	119.4
C50—C49—H49	119.8	C20—C21—H21	119.4
C54—C49—H49	119.8	C33—C34—C35	120.4 (3)
C44—C43—C48	118.5 (3)	C33—C34—H34	119.8
C44—C43—H43	120.8	C35—C34—H34	119.8
C48—C43—H43	120.8	C25—C26—C27	121.2 (3)
C56—C55—C60	119.9 (3)	C25—C26—H26	119.4
C56—C55—H55	120.0	C27—C26—H26	119.4
C60—C55—H55	120.0	N15—C30—C25	120.0 (3)
N17—C47—C46	119.6 (3)	N15—C30—C29	121.2 (3)
N17—C47—C48	122.2 (3)	C25—C30—C29	118.8 (3)
C46—C47—C48	118.2 (3)	C34—C33—C32	120.9 (3)
C37—C38—C39	120.7 (3)	C34—C33—H33	119.6
C37—C38—H38	119.7	C32—C33—H33	119.6
C39—C38—H38	119.7	C27—C28—C29	120.5 (3)
C45—C46—C47	119.8 (3)	C27—C28—H28	119.7
C45—C46—H46	120.1	C29—C28—H28	119.7
C47—C46—H46	120.1	N16—C29—C28	119.7 (3)
C46—C45—C44	121.0 (3)	N16—C29—C30	121.4 (3)
C46—C45—H45	119.5	C28—C29—C30	118.9 (3)
C44—C45—H45	119.5	C30—N15—C35	117.3 (2)
C43—C44—C45	121.7 (3)	C23—N13—C18	121.8 (2)
C43—C44—H44	119.1	C23—N13—H4	117 (2)
C45—C44—H44	119.1	C18—N13—H4	121 (2)
C6—Fe1—C5	178.09 (11)	C24—N14—C17	118.0 (2)
C6—Fe1—C3	90.18 (11)	C29—N16—C36	117.2 (2)
C5—Fe1—C3	91.63 (11)	C71—N21—C66	117.5 (2)
C6—Fe1—C1	91.43 (11)	C72—N22—C65	120.8 (2)
C5—Fe1—C1	86.78 (11)	C72—N22—H8	119 (2)
C3—Fe1—C1	178.08 (11)	C65—N22—H8	120 (2)
C6—Fe1—C4	89.19 (11)	C61—C62—C63	120.5 (3)
C5—Fe1—C4	90.31 (11)	C61—C62—H62	119.7
C3—Fe1—C4	86.36 (12)	C63—C62—H62	119.7
C1—Fe1—C4	94.73 (11)	N21—C71—C70	119.1 (2)
C6—Fe1—C2	93.93 (11)	N21—C71—C72	122.8 (3)
C5—Fe1—C2	86.69 (11)	C70—C71—C72	118.0 (3)
C3—Fe1—C2	89.77 (12)	C69—C70—C71	120.1 (3)
C1—Fe1—C2	89.06 (11)	C69—C70—H70	119.9
C4—Fe1—C2	175.03 (12)	C71—C70—H70	119.9
C9—Fe2—C11	91.36 (11)	C68—C67—C72	118.4 (3)
C9—Fe2—C10	90.99 (11)	C68—C67—H67	120.8
C11—Fe2—C10	89.66 (11)	C72—C67—H67	120.8
C9—Fe2—C12	92.27 (11)	N22—C65—C64	120.7 (2)
C11—Fe2—C12	176.13 (12)	N22—C65—C66	118.8 (3)
C10—Fe2—C12	88.97 (11)	C64—C65—C66	120.6 (3)
C9—Fe2—C8	84.95 (11)	C62—C61—C66	120.6 (3)
C11—Fe2—C8	93.16 (11)	C62—C61—H61	119.7
C10—Fe2—C8	175.11 (11)	C66—C61—H61	119.7
C12—Fe2—C8	88.47 (11)	C67—C68—C69	121.8 (3)
C9—Fe2—C7	177.28 (11)	C67—C68—H68	119.1
C11—Fe2—C7	86.32 (11)	C69—C68—H68	119.1
C10—Fe2—C7	90.41 (11)	C70—C69—C68	120.7 (3)
C12—Fe2—C7	90.08 (11)	C70—C69—H69	119.7
C8—Fe2—C7	93.76 (11)	C68—C69—H69	119.7
C5—N5—H5	166.7 (16)	N22—C72—C67	121.2 (2)
C6—N6—H6	177 (2)	N22—C72—C71	117.9 (3)
C1—N1—H1	173.6 (19)	C67—C72—C71	121.0 (3)
C10—N10—H10	165 (2)	C63—C64—C65	118.5 (3)
C9—N9—H9	169 (2)	C63—C64—H64	120.7
N5—C5—Fe1	175.9 (2)	C65—C64—H64	120.7
N10—C10—Fe2	179.1 (3)	N21—C66—C61	119.5 (2)
N6—C6—Fe1	178.4 (3)	N21—C66—C65	122.1 (3)
N7—C7—Fe2	175.8 (2)	C61—C66—C65	118.3 (3)
N2—C2—Fe1	174.8 (3)	C64—C63—C62	121.4 (3)
N8—C8—Fe2	172.4 (2)	C64—C63—H63	119.3
N11—C11—Fe2	176.6 (2)	C62—C63—H63	119.3
N9—C9—Fe2	176.0 (2)	H11—O2—H12	108.3 (7)
N3—C3—Fe1	177.3 (3)