Di-μ-sulfato-bis­[diaqua­(dipyrido[3,2-a:2′,3′-c]phen­azine)iron(II)] monohydrate

In the title compound, [Fe₂(SO₄)₂(C₁₈H₁₀N₄)₂(H₂O)₄]·H₂O, the Fe^II atoms are octa­hedrally coordinated by two N atoms from one bidentate dipyrido[3,2-a:2′,3′-c]phenazine (dppz) ligand, two O atoms belonging to two SO₄²⁻ anions and two water O atoms. The two crystallographically independent dinuclear complex mol­ecules are both generated by inversion symmetry with the sulfate ions acting as bridges. Neighbouring dinuclear complexes inter­act via O—H...O hydrogen bonds, leading to a chain structure.

Key indicators

• Single-crystal X-ray study
• T = 292 K
• Mean [sigma](C-C) = 0.009 Å
• R factor = 0.065
• wR factor = 0.109
• Data-to-parameter ratio = 12.9

checkCIF/PLATON results

No syntax errors found



Alert level B
PLAT415_ALERT_2_B Short Inter D-H..H-X       HW5B   ..  H25     ..       1.99 Ang.
PLAT420_ALERT_2_B D-H Without Acceptor       O5W    -   HW5B   ...          ?

Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         43 Perc.
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         98
            O2W -FE1 -O1  -S1     84.00  4.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        107
            O3W -FE2 -O5  -S2   -148.00  3.00   1.555   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        147
            O2  -FE1 -N2  -C1     91.60  1.10   2.767   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        152
            O2  -FE1 -N2  -C18   -85.20  1.10   2.767   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        163
            O8  -FE2 -N5  -C31  -154.80  1.10   2.657   1.555   1.555   1.555
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        168
            O8  -FE2 -N5  -C51    27.30  1.50   2.657   1.555   1.555   1.555
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........         10

   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  10 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
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   7 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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Computing details

Data collection: SMART (Bruker, 2002); cell refinement: SAINT (Bruker, 2002); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 2002); software used to prepare material for publication: SHELXTL.

Di-µ-sulfato-bis[diaqua(dipyrido[3,2 - a:2',3'-c]phenazine)iron(II)] monohydrate

Crystal data

[Fe2(SO4)2(C18H10N4)2(H2O)4]·H2O	Z = 2
Mr = 958.52	F(000) = 980.0
Triclinic, P1	Dx = 1.748 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71073 Å
a = 7.643 (5) Å	Cell parameters from 2.30 reflections
b = 14.463 (9) Å	θ = 26.0°
c = 16.879 (11) Å	µ = 1.00 mm^−1
α = 87.596 (14)°	T = 292 K
β = 78.218 (13)°	Block, dark red
γ = 85.906 (13)°	0.19 × 0.10 × 0.09 mm
V = 1821 (2) Å^3

Data collection

Bruker APEX-II CCD diffractometer	7304 independent reflections
Radiation source: fine-focus sealed tube	3167 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.063
Detector resolution: 0 pixels mm^-1	θmax = 26.2°, θmin = 1.4°
not measured scans	h = −9→9
Absorption correction: multi-scan (SADABS; Bruker, 2002)	k = −17→8
Tmin = 0.892, Tmax = 0.918	l = −20→20
9808 measured 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)] = 0.065	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.109	H-atom parameters constrained
S = 0.92	w = 1/[σ^2(Fo^2) + (0.0167P)^2] where P = (Fo^2 + 2Fc^2)/3
7090 reflections	(Δ/σ)max < 0.001
550 parameters	Δρmax = 0.41 e Å^−3
0 restraints	Δρmin = −0.43 e Å^−3

Special details

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 (Ų)

	x	y	z	Uiso*/Ueq
Fe1	0.87364 (11)	0.55286 (6)	0.89494 (5)	0.0329 (2)
Fe2	0.72566 (11)	0.07198 (6)	0.91287 (5)	0.0338 (3)
S1	1.2415 (2)	0.59178 (11)	0.94719 (10)	0.0325 (4)
S2	0.3030 (2)	0.10838 (11)	0.95360 (10)	0.0357 (4)
C53	0.7633 (9)	−0.0767 (5)	0.3310 (4)	0.056 (2)
H2	0.7554	−0.1160	0.2898	0.068*
C1	0.8590 (8)	0.6767 (4)	0.7356 (4)	0.0420 (18)
H3	0.7851	0.7174	0.7709	0.050*
C17	1.1109 (7)	0.4597 (4)	0.7493 (3)	0.0270 (14)
C52	0.7740 (8)	0.1309 (4)	0.6530 (4)	0.0363 (16)
C4	1.0717 (7)	0.5586 (4)	0.6306 (3)	0.0277 (14)
C14	1.3153 (8)	0.3255 (4)	0.7362 (4)	0.0405 (17)
H10	1.3974	0.2845	0.7048	0.049*
C9	1.5820 (8)	0.3318 (5)	0.3541 (4)	0.050 (2)
H11	1.6633	0.2922	0.3206	0.060*
C18	1.0336 (7)	0.5414 (4)	0.7135 (4)	0.0279 (15)
C15	1.2771 (8)	0.3142 (4)	0.8184 (4)	0.0479 (19)
H13	1.3352	0.2670	0.8442	0.057*
C51	0.7428 (7)	0.0978 (4)	0.7321 (4)	0.0332 (16)
C5	1.1909 (8)	0.4951 (4)	0.5780 (4)	0.0357 (16)
C11	1.4166 (8)	0.3724 (5)	0.4849 (4)	0.0384 (17)
C50	0.8359 (8)	0.0708 (5)	0.3718 (4)	0.0509 (19)
H17	0.8766	0.1297	0.3584	0.061*
C2	0.8928 (8)	0.6996 (4)	0.6535 (4)	0.0426 (17)
H18	0.8437	0.7547	0.6343	0.051*
C19	0.6405 (7)	−0.0481 (4)	0.6918 (4)	0.0294 (15)
C20	0.6931 (7)	−0.0184 (4)	0.6073 (4)	0.0310 (15)
C13	1.2306 (8)	0.3985 (4)	0.6999 (4)	0.0319 (15)
C22	0.7876 (8)	0.0428 (5)	0.4537 (4)	0.0431 (18)
C8	1.5067 (9)	0.4117 (5)	0.3204 (4)	0.054 (2)
H23	1.5376	0.4243	0.2650	0.064*
C24	0.6762 (7)	0.0065 (4)	0.7514 (4)	0.0316 (15)
C25	0.5128 (8)	−0.1547 (4)	0.7946 (4)	0.0408 (17)
H25	0.4523	−0.2079	0.8112	0.049*
C12	1.2679 (8)	0.4135 (4)	0.6124 (4)	0.0333 (15)
C27	0.7264 (8)	−0.0468 (5)	0.4730 (4)	0.0391 (17)
C3	0.9968 (8)	0.6411 (4)	0.6028 (4)	0.0400 (17)
H28	1.0200	0.6556	0.5476	0.048*
C7	1.3885 (9)	0.4709 (5)	0.3686 (4)	0.0488 (19)
H29	1.3386	0.5234	0.3458	0.059*
C30	0.8239 (8)	0.0130 (5)	0.3119 (4)	0.056 (2)
H30	0.8559	0.0326	0.2580	0.068*
C31	0.8170 (8)	0.2320 (5)	0.7784 (4)	0.0509 (19)
H31	0.8344	0.2673	0.8206	0.061*
C32	0.7166 (8)	−0.1054 (4)	0.4090 (4)	0.0467 (18)
H32	0.6774	−0.1647	0.4211	0.056*
C16	1.1486 (8)	0.3756 (4)	0.8628 (3)	0.0379 (16)
H33	1.1180	0.3657	0.9186	0.045*
C34	0.5596 (7)	−0.0980 (4)	0.8517 (4)	0.0358 (16)
H34	0.5346	−0.1164	0.9061	0.043*
C6	1.3409 (8)	0.4530 (5)	0.4532 (4)	0.0387 (17)
C36	0.7552 (8)	0.0722 (4)	0.5880 (4)	0.0380 (17)
C10	1.5385 (8)	0.3118 (5)	0.4335 (4)	0.050 (2)
H37	1.5882	0.2583	0.4549	0.060*
C38	0.5580 (8)	−0.1301 (4)	0.7138 (4)	0.0359 (16)
H38	0.5336	−0.1679	0.6747	0.043*
C39	0.8196 (8)	0.2215 (5)	0.6389 (4)	0.0506 (19)
H39	0.8358	0.2475	0.5868	0.061*
C40	0.8406 (9)	0.2722 (5)	0.7013 (4)	0.055 (2)
H40	0.8707	0.3335	0.6926	0.066*
O8	0.3073 (5)	0.0129 (2)	0.9869 (2)	0.0396 (11)
O2	1.2101 (5)	0.5022 (2)	0.9904 (2)	0.0380 (11)
O6	0.2601 (5)	0.1063 (3)	0.8728 (2)	0.0460 (12)
O3	1.3674 (5)	0.5775 (3)	0.8724 (2)	0.0481 (12)
O4	1.3128 (5)	0.6523 (3)	0.9987 (3)	0.0477 (12)
O7	0.1685 (5)	0.1655 (3)	1.0072 (2)	0.0498 (13)
O1	1.0698 (5)	0.6330 (2)	0.9307 (2)	0.0374 (11)
O5	0.4792 (5)	0.1471 (2)	0.9489 (2)	0.0397 (11)
O1W	0.6987 (5)	0.6748 (2)	0.9274 (2)	0.0407 (11)
HW1A	0.5865	0.6672	0.9386	0.049*
HW1B	0.7421	0.7163	0.9514	0.049*
O5W	0.0830 (8)	0.7936 (4)	0.8176 (4)	0.139 (3)
HW5A	0.0273	0.8006	0.8662	0.167*
HW5B	0.1998	0.7913	0.7974	0.167*
O2W	0.6692 (5)	0.4697 (3)	0.8633 (2)	0.0449 (12)
HW2A	0.5763	0.5072	0.8717	0.054*
HW2B	0.6691	0.4204	0.8925	0.054*
O3W	0.9888 (5)	−0.0021 (3)	0.8795 (2)	0.0517 (13)
HW3A	1.0689	0.0322	0.8873	0.062*
HW3B	0.9850	−0.0552	0.9035	0.062*
O4W	0.8372 (5)	0.1759 (3)	0.9655 (2)	0.0542 (14)
HW4A	0.9412	0.1690	0.9763	0.065*
HW4B	0.7874	0.2302	0.9778	0.065*
N3	1.2251 (6)	0.5130 (3)	0.4992 (3)	0.0372 (13)
N8	0.6785 (6)	−0.0773 (3)	0.5503 (3)	0.0384 (14)
N4	1.3779 (6)	0.3533 (3)	0.5659 (3)	0.0397 (14)
N7	0.8026 (6)	0.1023 (4)	0.5124 (3)	0.0451 (15)
N6	0.6380 (6)	−0.0194 (3)	0.8307 (3)	0.0347 (13)
N2	0.9271 (6)	0.5996 (3)	0.7663 (3)	0.0356 (13)
N5	0.7709 (6)	0.1458 (3)	0.7947 (3)	0.0400 (14)
N1	1.0675 (6)	0.4471 (3)	0.8302 (3)	0.0284 (12)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Fe1	0.0325 (5)	0.0363 (6)	0.0291 (5)	0.0001 (5)	−0.0045 (4)	−0.0036 (5)
Fe2	0.0336 (6)	0.0344 (5)	0.0347 (6)	−0.0043 (5)	−0.0077 (4)	−0.0062 (5)
S1	0.0276 (9)	0.0330 (10)	0.0360 (10)	0.0000 (8)	−0.0047 (8)	−0.0009 (8)
S2	0.0301 (10)	0.0373 (10)	0.0406 (11)	0.0026 (8)	−0.0109 (8)	−0.0033 (9)
C53	0.064 (5)	0.065 (6)	0.033 (5)	0.005 (4)	0.003 (4)	−0.007 (4)
C1	0.040 (4)	0.033 (4)	0.055 (5)	0.014 (3)	−0.016 (4)	−0.011 (4)
C17	0.026 (4)	0.028 (4)	0.029 (4)	−0.005 (3)	−0.009 (3)	0.000 (3)
C52	0.050 (4)	0.019 (4)	0.041 (4)	−0.008 (3)	−0.010 (3)	0.001 (3)
C4	0.029 (4)	0.034 (4)	0.022 (4)	−0.010 (3)	−0.005 (3)	0.004 (3)
C14	0.051 (5)	0.026 (4)	0.039 (4)	0.001 (3)	0.003 (4)	−0.006 (3)
C9	0.044 (5)	0.061 (5)	0.040 (5)	−0.019 (4)	0.014 (4)	−0.025 (4)
C18	0.019 (3)	0.026 (4)	0.041 (4)	−0.006 (3)	−0.008 (3)	−0.002 (3)
C15	0.056 (5)	0.038 (4)	0.046 (5)	0.012 (4)	−0.010 (4)	−0.006 (4)
C51	0.023 (4)	0.037 (4)	0.039 (4)	0.000 (3)	−0.006 (3)	−0.003 (4)
C5	0.031 (4)	0.043 (4)	0.036 (4)	−0.018 (3)	−0.007 (3)	−0.006 (4)
C11	0.038 (4)	0.047 (5)	0.030 (4)	−0.015 (4)	0.001 (3)	−0.011 (4)
C50	0.057 (5)	0.044 (5)	0.047 (5)	0.000 (4)	−0.003 (4)	0.009 (4)
C2	0.044 (4)	0.043 (4)	0.039 (4)	0.002 (4)	−0.008 (4)	0.008 (4)
C19	0.030 (4)	0.026 (4)	0.034 (4)	0.000 (3)	−0.010 (3)	−0.003 (3)
C20	0.026 (4)	0.036 (4)	0.030 (4)	0.003 (3)	−0.005 (3)	0.002 (3)
C13	0.039 (4)	0.023 (4)	0.035 (4)	−0.005 (3)	−0.007 (3)	−0.002 (3)
C22	0.038 (4)	0.057 (5)	0.034 (4)	−0.001 (4)	−0.009 (3)	0.004 (4)
C8	0.061 (5)	0.076 (6)	0.027 (4)	−0.031 (5)	−0.002 (4)	−0.020 (4)
C24	0.022 (4)	0.036 (4)	0.038 (4)	0.002 (3)	−0.011 (3)	0.000 (3)
C25	0.040 (4)	0.036 (4)	0.049 (5)	−0.010 (3)	−0.012 (4)	−0.001 (4)
C12	0.036 (4)	0.028 (4)	0.037 (4)	−0.007 (3)	−0.008 (3)	−0.002 (3)
C27	0.036 (4)	0.051 (5)	0.026 (4)	−0.006 (4)	0.002 (3)	0.006 (4)
C3	0.035 (4)	0.050 (4)	0.035 (4)	−0.015 (4)	−0.006 (3)	0.012 (4)
C7	0.052 (5)	0.063 (5)	0.033 (4)	−0.023 (4)	−0.009 (4)	0.007 (4)
C30	0.045 (5)	0.083 (6)	0.033 (4)	0.007 (4)	0.006 (4)	0.010 (5)
C31	0.051 (5)	0.046 (5)	0.062 (5)	−0.014 (4)	−0.019 (4)	−0.008 (4)
C32	0.053 (5)	0.048 (5)	0.038 (4)	−0.004 (4)	−0.006 (4)	−0.005 (4)
C16	0.054 (5)	0.041 (4)	0.020 (4)	−0.008 (4)	−0.009 (3)	0.003 (3)
C34	0.039 (4)	0.040 (4)	0.027 (4)	−0.003 (3)	−0.005 (3)	0.001 (3)
C6	0.033 (4)	0.054 (5)	0.033 (4)	−0.018 (4)	−0.007 (3)	−0.004 (4)
C36	0.033 (4)	0.040 (4)	0.040 (4)	−0.001 (3)	−0.005 (3)	−0.001 (4)
C10	0.053 (5)	0.049 (5)	0.045 (5)	−0.018 (4)	0.008 (4)	−0.018 (4)
C38	0.041 (4)	0.034 (4)	0.032 (4)	0.002 (3)	−0.006 (3)	−0.008 (3)
C39	0.059 (5)	0.049 (5)	0.049 (5)	−0.016 (4)	−0.017 (4)	0.001 (4)
C40	0.067 (5)	0.040 (4)	0.062 (5)	−0.015 (4)	−0.022 (4)	0.024 (4)
O8	0.052 (3)	0.031 (2)	0.037 (3)	−0.007 (2)	−0.014 (2)	0.006 (2)
O2	0.052 (3)	0.026 (2)	0.034 (3)	−0.006 (2)	−0.004 (2)	−0.001 (2)
O6	0.056 (3)	0.051 (3)	0.039 (3)	−0.008 (2)	−0.026 (2)	−0.003 (2)
O3	0.037 (3)	0.067 (3)	0.031 (3)	0.006 (2)	0.009 (2)	0.008 (2)
O4	0.042 (3)	0.034 (3)	0.074 (3)	−0.002 (2)	−0.026 (3)	−0.012 (3)
O7	0.023 (2)	0.061 (3)	0.064 (3)	0.014 (2)	−0.007 (2)	−0.028 (3)
O1	0.026 (2)	0.036 (2)	0.053 (3)	0.005 (2)	−0.018 (2)	−0.002 (2)
O5	0.033 (3)	0.032 (2)	0.056 (3)	−0.008 (2)	−0.011 (2)	−0.013 (2)
O1W	0.026 (2)	0.037 (3)	0.061 (3)	0.002 (2)	−0.012 (2)	−0.010 (2)
O5W	0.133 (6)	0.146 (6)	0.146 (6)	−0.059 (5)	−0.034 (5)	0.014 (5)
O2W	0.034 (3)	0.051 (3)	0.051 (3)	0.006 (2)	−0.014 (2)	0.000 (2)
O3W	0.043 (3)	0.051 (3)	0.060 (3)	0.000 (2)	−0.007 (2)	−0.010 (3)
O4W	0.034 (3)	0.045 (3)	0.091 (4)	0.008 (2)	−0.027 (3)	−0.033 (3)
N3	0.035 (3)	0.051 (4)	0.025 (3)	−0.010 (3)	−0.005 (3)	0.005 (3)
N8	0.038 (3)	0.042 (3)	0.035 (3)	0.000 (3)	−0.008 (3)	−0.007 (3)
N4	0.039 (3)	0.038 (3)	0.040 (3)	−0.003 (3)	0.000 (3)	−0.015 (3)
N7	0.043 (4)	0.049 (4)	0.043 (4)	−0.002 (3)	−0.009 (3)	0.008 (3)
N6	0.037 (3)	0.032 (3)	0.035 (3)	0.002 (3)	−0.006 (3)	−0.007 (3)
N2	0.028 (3)	0.035 (3)	0.042 (3)	0.001 (3)	−0.004 (3)	−0.008 (3)
N5	0.051 (4)	0.031 (3)	0.044 (4)	−0.014 (3)	−0.017 (3)	−0.006 (3)
N1	0.036 (3)	0.026 (3)	0.026 (3)	−0.002 (2)	−0.014 (3)	−0.002 (2)

Geometric parameters (Å, º)

Fe1—O2^i	2.057 (4)	C50—C22	1.406 (8)
Fe1—O1	2.152 (4)	C50—H17	0.9300
Fe1—O1W	2.154 (3)	C2—C3	1.330 (7)
Fe1—O2W	2.199 (4)	C2—H18	0.9300
Fe1—N1	2.210 (4)	C19—C38	1.385 (7)
Fe1—N2	2.213 (5)	C19—C24	1.386 (7)
Fe2—O8^ii	2.032 (4)	C19—C20	1.456 (8)
Fe2—O4W	2.092 (3)	C20—N8	1.337 (6)
Fe2—O5	2.096 (4)	C20—C36	1.428 (8)
Fe2—N6	2.186 (5)	C13—C12	1.457 (8)
Fe2—O3W	2.189 (4)	C22—N7	1.367 (7)
Fe2—N5	2.198 (5)	C22—C27	1.412 (8)
S1—O3	1.435 (4)	C8—C7	1.363 (8)
S1—O4	1.464 (4)	C8—H23	0.9300
S1—O2	1.470 (4)	C24—N6	1.354 (7)
S1—O1	1.476 (3)	C25—C38	1.374 (8)
S2—O7	1.456 (4)	C25—C34	1.407 (7)
S2—O6	1.469 (4)	C25—H25	0.9300
S2—O8	1.470 (4)	C12—N4	1.328 (6)
S2—O5	1.481 (4)	C27—N8	1.346 (7)
C53—C32	1.348 (8)	C27—C32	1.416 (7)
C53—C30	1.411 (9)	C3—H28	0.9300
C53—H2	0.9300	C7—C6	1.417 (8)
C1—N2	1.327 (7)	C7—H29	0.9300
C1—C2	1.388 (8)	C30—H30	0.9300
C1—H3	0.9300	C31—N5	1.323 (7)
C17—N1	1.346 (6)	C31—C40	1.385 (8)
C17—C13	1.396 (7)	C31—H31	0.9300
C17—C18	1.448 (7)	C32—H32	0.9300
C52—C39	1.378 (8)	C16—N1	1.326 (6)
C52—C51	1.379 (8)	C16—H33	0.9300
C52—C36	1.451 (7)	C34—N6	1.324 (7)
C4—C18	1.385 (7)	C34—H34	0.9300
C4—C3	1.392 (7)	C6—N3	1.343 (7)
C4—C5	1.442 (7)	C36—N7	1.318 (7)
C14—C15	1.363 (8)	C10—H37	0.9300
C14—C13	1.385 (7)	C38—H38	0.9300
C14—H10	0.9300	C39—C40	1.350 (7)
C9—C10	1.339 (8)	C39—H39	0.9300
C9—C8	1.405 (8)	C40—H40	0.9300
C9—H11	0.9300	O8—Fe2^ii	2.032 (4)
C18—N2	1.355 (6)	O2—Fe1^i	2.057 (4)
C15—C16	1.394 (7)	O1W—HW1A	0.8532
C15—H13	0.9300	O1W—HW1B	0.8591
C51—N5	1.350 (6)	O5W—HW5A	0.8507
C51—C24	1.450 (8)	O5W—HW5B	0.8864
C5—N3	1.320 (7)	O2W—HW2A	0.8536
C5—C12	1.435 (8)	O2W—HW2B	0.8504
C11—N4	1.360 (7)	O3W—HW3A	0.8477
C11—C6	1.399 (8)	O3W—HW3B	0.8517
C11—C10	1.416 (7)	O4W—HW4A	0.8500
C50—C30	1.360 (8)	O4W—HW4B	0.8630
O2^i—Fe1—O1	93.43 (15)	C17—C13—C12	120.1 (5)
O2^i—Fe1—O1W	89.58 (15)	N7—C22—C50	119.4 (7)
O1—Fe1—O1W	83.54 (14)	N7—C22—C27	121.7 (6)
O2^i—Fe1—O2W	84.42 (15)	C50—C22—C27	118.9 (6)
O1—Fe1—O2W	177.82 (16)	C7—C8—C9	120.3 (7)
O1W—Fe1—O2W	96.08 (14)	C7—C8—H23	119.9
O2^i—Fe1—N1	105.55 (17)	C9—C8—H23	119.9
O1—Fe1—N1	95.97 (15)	N6—C24—C19	121.9 (6)
O1W—Fe1—N1	164.86 (17)	N6—C24—C51	116.8 (5)
O2W—Fe1—N1	84.95 (15)	C19—C24—C51	121.1 (6)
O2^i—Fe1—N2	170.37 (16)	C38—C25—C34	118.9 (6)
O1—Fe1—N2	96.17 (16)	C38—C25—H25	120.5
O1W—Fe1—N2	90.77 (16)	C34—C25—H25	120.5
O2W—Fe1—N2	85.98 (16)	N4—C12—C5	121.1 (6)
N1—Fe1—N2	74.21 (18)	N4—C12—C13	119.5 (6)
O8^ii—Fe2—O4W	94.72 (16)	C5—C12—C13	119.4 (6)
O8^ii—Fe2—O5	94.30 (16)	N8—C27—C22	121.4 (6)
O4W—Fe2—O5	86.41 (14)	N8—C27—C32	119.9 (6)
O8^ii—Fe2—N6	98.47 (19)	C22—C27—C32	118.7 (6)
O4W—Fe2—N6	166.15 (19)	C2—C3—C4	121.3 (6)
O5—Fe2—N6	96.75 (16)	C2—C3—H28	119.3
O8^ii—Fe2—O3W	85.14 (16)	C4—C3—H28	119.3
O4W—Fe2—O3W	90.68 (15)	C8—C7—C6	120.5 (7)
O5—Fe2—O3W	176.98 (14)	C8—C7—H29	119.7
N6—Fe2—O3W	86.27 (16)	C6—C7—H29	119.7
O8^ii—Fe2—N5	171.92 (16)	C50—C30—C53	120.4 (7)
O4W—Fe2—N5	91.74 (18)	C50—C30—H30	119.8
O5—Fe2—N5	90.94 (17)	C53—C30—H30	119.8
N6—Fe2—N5	74.77 (19)	N5—C31—C40	123.0 (6)
O3W—Fe2—N5	89.93 (17)	N5—C31—H31	118.5
O3—S1—O4	110.2 (3)	C40—C31—H31	118.5
O3—S1—O2	109.4 (2)	C53—C32—C27	121.2 (7)
O4—S1—O2	108.4 (2)	C53—C32—H32	119.4
O3—S1—O1	109.9 (2)	C27—C32—H32	119.4
O4—S1—O1	110.2 (2)	N1—C16—C15	123.9 (6)
O2—S1—O1	108.7 (2)	N1—C16—H33	118.1
O7—S2—O6	110.9 (2)	C15—C16—H33	118.1
O7—S2—O8	109.3 (3)	N6—C34—C25	122.3 (6)
O6—S2—O8	108.1 (2)	N6—C34—H34	118.9
O7—S2—O5	108.1 (2)	C25—C34—H34	118.9
O6—S2—O5	110.7 (3)	N3—C6—C11	123.0 (6)
O8—S2—O5	109.7 (2)	N3—C6—C7	119.1 (6)
C32—C53—C30	120.0 (7)	C11—C6—C7	117.9 (6)
C32—C53—H2	120.0	N7—C36—C20	121.5 (6)
C30—C53—H2	120.0	N7—C36—C52	119.2 (6)
N2—C1—C2	123.2 (6)	C20—C36—C52	119.3 (6)
N2—C1—H3	118.4	C9—C10—C11	119.8 (7)
C2—C1—H3	118.4	C9—C10—H37	120.1
N1—C17—C13	122.3 (5)	C11—C10—H37	120.1
N1—C17—C18	118.0 (5)	C25—C38—C19	118.8 (6)
C13—C17—C18	119.6 (5)	C25—C38—H38	120.6
C39—C52—C51	117.5 (6)	C19—C38—H38	120.6
C39—C52—C36	122.0 (6)	C40—C39—C52	119.6 (7)
C51—C52—C36	120.5 (6)	C40—C39—H39	120.2
C18—C4—C3	116.6 (6)	C52—C39—H39	120.2
C18—C4—C5	120.3 (6)	C39—C40—C31	119.4 (6)
C3—C4—C5	123.0 (6)	C39—C40—H40	120.3
C15—C14—C13	119.5 (6)	C31—C40—H40	120.3
C15—C14—H10	120.3	S2—O8—Fe2^ii	147.4 (2)
C13—C14—H10	120.3	S1—O2—Fe1^i	141.0 (2)
C10—C9—C8	120.9 (6)	S1—O1—Fe1	123.1 (2)
C10—C9—H11	119.5	S2—O5—Fe2	124.1 (2)
C8—C9—H11	119.5	Fe1—O1W—HW1A	116.6
N2—C18—C4	123.1 (5)	Fe1—O1W—HW1B	115.3
N2—C18—C17	115.6 (5)	HW1A—O1W—HW1B	120.1
C4—C18—C17	121.2 (5)	HW5A—O5W—HW5B	129.5
C14—C15—C16	118.2 (6)	Fe1—O2W—HW2A	102.1
C14—C15—H13	120.9	Fe1—O2W—HW2B	105.8
C16—C15—H13	120.9	HW2A—O2W—HW2B	118.3
N5—C51—C52	123.8 (6)	Fe2—O3W—HW3A	109.4
N5—C51—C24	116.4 (6)	Fe2—O3W—HW3B	108.7
C52—C51—C24	119.8 (6)	HW3A—O3W—HW3B	116.9
N3—C5—C12	121.5 (6)	Fe2—O4W—HW4A	122.5
N3—C5—C4	119.2 (6)	Fe2—O4W—HW4B	125.9
C12—C5—C4	119.3 (6)	HW4A—O4W—HW4B	111.7
N4—C11—C6	120.0 (6)	C5—N3—C6	116.7 (5)
N4—C11—C10	119.5 (6)	C20—N8—C27	116.4 (6)
C6—C11—C10	120.5 (6)	C12—N4—C11	117.6 (5)
C30—C50—C22	120.8 (7)	C36—N7—C22	116.6 (6)
C30—C50—H17	119.6	C34—N6—C24	118.7 (5)
C22—C50—H17	119.6	C34—N6—Fe2	125.8 (4)
C3—C2—C1	118.5 (6)	C24—N6—Fe2	115.5 (4)
C3—C2—H18	120.7	C1—N2—C18	117.1 (5)
C1—C2—H18	120.7	C1—N2—Fe1	126.5 (4)
C38—C19—C24	119.3 (6)	C18—N2—Fe1	116.3 (4)
C38—C19—C20	121.5 (5)	C31—N5—C51	116.5 (6)
C24—C19—C20	119.1 (6)	C31—N5—Fe2	127.8 (5)
N8—C20—C36	122.4 (6)	C51—N5—Fe2	115.7 (4)
N8—C20—C19	118.3 (6)	C16—N1—C17	117.4 (5)
C36—C20—C19	119.4 (6)	C16—N1—Fe1	127.0 (4)
C14—C13—C17	118.5 (6)	C17—N1—Fe1	115.5 (4)
C14—C13—C12	121.4 (6)
C3—C4—C18—N2	1.1 (8)	O2—S1—O1—Fe1	−39.4 (3)
C5—C4—C18—N2	178.0 (5)	O2^i—Fe1—O1—S1	75.2 (3)
C3—C4—C18—C17	−177.3 (5)	O1W—Fe1—O1—S1	164.3 (3)
C5—C4—C18—C17	−0.4 (8)	O2W—Fe1—O1—S1	84 (4)
N1—C17—C18—N2	1.8 (7)	N1—Fe1—O1—S1	−30.9 (3)
C13—C17—C18—N2	−176.3 (5)	N2—Fe1—O1—S1	−105.6 (3)
N1—C17—C18—C4	−179.7 (5)	O7—S2—O5—Fe2	159.4 (3)
C13—C17—C18—C4	2.2 (8)	O6—S2—O5—Fe2	−79.0 (3)
C13—C14—C15—C16	2.1 (10)	O8—S2—O5—Fe2	40.3 (4)
C39—C52—C51—N5	−6.5 (9)	O8^ii—Fe2—O5—S2	−68.8 (3)
C36—C52—C51—N5	174.7 (5)	O4W—Fe2—O5—S2	−163.2 (3)
C39—C52—C51—C24	173.5 (5)	N6—Fe2—O5—S2	30.3 (3)
C36—C52—C51—C24	−5.3 (9)	O3W—Fe2—O5—S2	−148 (3)
C18—C4—C5—N3	180.0 (5)	N5—Fe2—O5—S2	105.1 (3)
C3—C4—C5—N3	−3.4 (8)	C12—C5—N3—C6	−2.6 (8)
C18—C4—C5—C12	0.7 (8)	C4—C5—N3—C6	178.1 (5)
C3—C4—C5—C12	177.4 (5)	C11—C6—N3—C5	3.4 (9)
N2—C1—C2—C3	0.8 (10)	C7—C6—N3—C5	−177.3 (5)
C38—C19—C20—N8	−7.5 (8)	C36—C20—N8—C27	0.2 (8)
C24—C19—C20—N8	171.6 (5)	C19—C20—N8—C27	179.2 (5)
C38—C19—C20—C36	171.6 (5)	C22—C27—N8—C20	−0.3 (9)
C24—C19—C20—C36	−9.3 (8)	C32—C27—N8—C20	179.3 (5)
C15—C14—C13—C17	1.3 (9)	C5—C12—N4—C11	0.9 (8)
C15—C14—C13—C12	179.7 (6)	C13—C12—N4—C11	−176.6 (5)
N1—C17—C13—C14	−3.8 (8)	C6—C11—N4—C12	−0.2 (8)
C18—C17—C13—C14	174.2 (5)	C10—C11—N4—C12	177.6 (5)
N1—C17—C13—C12	177.8 (5)	C20—C36—N7—C22	0.5 (9)
C18—C17—C13—C12	−4.2 (8)	C52—C36—N7—C22	177.9 (5)
C30—C50—C22—N7	179.5 (6)	C50—C22—N7—C36	180.0 (6)
C30—C50—C22—C27	0.1 (10)	C27—C22—N7—C36	−0.7 (9)
C10—C9—C8—C7	0.5 (10)	C25—C34—N6—C24	−0.8 (8)
C38—C19—C24—N6	2.2 (8)	C25—C34—N6—Fe2	−177.7 (4)
C20—C19—C24—N6	−176.9 (5)	C19—C24—N6—C34	−2.0 (8)
C38—C19—C24—C51	−172.7 (5)	C51—C24—N6—C34	173.1 (5)
C20—C19—C24—C51	8.2 (8)	C19—C24—N6—Fe2	175.2 (4)
N5—C51—C24—N6	4.0 (8)	C51—C24—N6—Fe2	−9.7 (6)
C52—C51—C24—N6	−176.0 (5)	O8^ii—Fe2—N6—C34	10.1 (5)
N5—C51—C24—C19	179.1 (5)	O4W—Fe2—N6—C34	172.2 (5)
C52—C51—C24—C19	−0.9 (8)	O5—Fe2—N6—C34	−85.3 (5)
N3—C5—C12—N4	0.5 (9)	O3W—Fe2—N6—C34	94.6 (5)
C4—C5—C12—N4	179.8 (5)	N5—Fe2—N6—C34	−174.4 (5)
N3—C5—C12—C13	178.0 (5)	O8^ii—Fe2—N6—C24	−166.9 (4)
C4—C5—C12—C13	−2.7 (8)	O4W—Fe2—N6—C24	−4.8 (9)
C14—C13—C12—N4	3.7 (9)	O5—Fe2—N6—C24	97.7 (4)
C17—C13—C12—N4	−178.0 (5)	O3W—Fe2—N6—C24	−82.4 (4)
C14—C13—C12—C5	−173.8 (5)	N5—Fe2—N6—C24	8.6 (4)
C17—C13—C12—C5	4.5 (8)	C2—C1—N2—C18	−0.3 (9)
N7—C22—C27—N8	0.6 (10)	C2—C1—N2—Fe1	−177.1 (4)
C50—C22—C27—N8	180.0 (6)	C4—C18—N2—C1	−0.6 (8)
N7—C22—C27—C32	−179.1 (5)	C17—C18—N2—C1	177.8 (5)
C50—C22—C27—C32	0.3 (9)	C4—C18—N2—Fe1	176.5 (4)
C1—C2—C3—C4	−0.2 (9)	C17—C18—N2—Fe1	−5.1 (6)
C18—C4—C3—C2	−0.6 (9)	O2^i—Fe1—N2—C1	91.6 (11)
C5—C4—C3—C2	−177.4 (6)	O1—Fe1—N2—C1	−84.0 (5)
C9—C8—C7—C6	0.4 (9)	O1W—Fe1—N2—C1	−0.4 (5)
C22—C50—C30—C53	−0.3 (10)	O2W—Fe1—N2—C1	95.6 (5)
C32—C53—C30—C50	0.1 (10)	N1—Fe1—N2—C1	−178.5 (5)
C30—C53—C32—C27	0.3 (10)	O2^i—Fe1—N2—C18	−85.2 (11)
N8—C27—C32—C53	179.8 (6)	O1—Fe1—N2—C18	99.2 (4)
C22—C27—C32—C53	−0.5 (9)	O1W—Fe1—N2—C18	−177.2 (4)
C14—C15—C16—N1	−3.5 (10)	O2W—Fe1—N2—C18	−81.2 (4)
C38—C25—C34—N6	3.3 (9)	N1—Fe1—N2—C18	4.7 (4)
N4—C11—C6—N3	−2.1 (9)	C40—C31—N5—C51	−1.5 (10)
C10—C11—C6—N3	−179.8 (6)	C40—C31—N5—Fe2	−179.4 (5)
N4—C11—C6—C7	178.6 (5)	C52—C51—N5—C31	5.6 (9)
C10—C11—C6—C7	0.9 (9)	C24—C51—N5—C31	−174.4 (5)
C8—C7—C6—N3	179.6 (5)	C52—C51—N5—Fe2	−176.3 (5)
C8—C7—C6—C11	−1.1 (9)	C24—C51—N5—Fe2	3.7 (6)
N8—C20—C36—N7	−0.3 (9)	O8^ii—Fe2—N5—C31	−154.8 (11)
C19—C20—C36—N7	−179.3 (5)	O4W—Fe2—N5—C31	−11.8 (5)
N8—C20—C36—C52	−177.7 (5)	O5—Fe2—N5—C31	74.7 (5)
C19—C20—C36—C52	3.3 (8)	N6—Fe2—N5—C31	171.4 (6)
C39—C52—C36—N7	7.8 (9)	O3W—Fe2—N5—C31	−102.4 (5)
C51—C52—C36—N7	−173.4 (6)	O8^ii—Fe2—N5—C51	27.3 (15)
C39—C52—C36—C20	−174.8 (6)	O4W—Fe2—N5—C51	170.4 (4)
C51—C52—C36—C20	4.0 (9)	O5—Fe2—N5—C51	−103.2 (4)
C8—C9—C10—C11	−0.8 (10)	N6—Fe2—N5—C51	−6.5 (4)
N4—C11—C10—C9	−177.7 (6)	O3W—Fe2—N5—C51	79.7 (4)
C6—C11—C10—C9	0.1 (9)	C15—C16—N1—C17	1.1 (9)
C34—C25—C38—C19	−3.0 (9)	C15—C16—N1—Fe1	−176.4 (4)
C24—C19—C38—C25	0.4 (8)	C13—C17—N1—C16	2.6 (8)
C20—C19—C38—C25	179.5 (5)	C18—C17—N1—C16	−175.4 (5)
C51—C52—C39—C40	3.3 (10)	C13—C17—N1—Fe1	−179.6 (4)
C36—C52—C39—C40	−178.0 (6)	C18—C17—N1—Fe1	2.3 (6)
C52—C39—C40—C31	0.4 (10)	O2^i—Fe1—N1—C16	−16.1 (5)
N5—C31—C40—C39	−1.4 (11)	O1—Fe1—N1—C16	79.1 (5)
O7—S2—O8—Fe2^ii	−31.4 (5)	O1W—Fe1—N1—C16	166.5 (5)
O6—S2—O8—Fe2^ii	−152.2 (4)	O2W—Fe1—N1—C16	−98.9 (5)
O5—S2—O8—Fe2^ii	87.0 (5)	N2—Fe1—N1—C16	173.9 (5)
O3—S1—O2—Fe1^i	156.6 (3)	O2^i—Fe1—N1—C17	166.4 (4)
O4—S1—O2—Fe1^i	36.4 (5)	O1—Fe1—N1—C17	−98.4 (4)
O1—S1—O2—Fe1^i	−83.4 (4)	O1W—Fe1—N1—C17	−11.0 (8)
O3—S1—O1—Fe1	80.3 (3)	O2W—Fe1—N1—C17	83.6 (4)
O4—S1—O1—Fe1	−158.1 (3)	N2—Fe1—N1—C17	−3.6 (4)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O1W—HW1A···O4^iii	0.85	2.15	2.985 (6)	165
O1W—HW1B···O7^iv	0.86	2.08	2.931 (6)	169
O2W—HW2A···O3^iii	0.85	1.83	2.672 (6)	169
O2W—HW2B···O4^i	0.85	2.10	2.883 (6)	153
O3W—HW3A···O6^v	0.85	1.84	2.669 (6)	164
O3W—HW3B···O7^ii	0.85	2.35	3.127 (6)	151
O4W—HW4A···O7^v	0.85	1.91	2.756 (6)	174
O4W—HW4B···O4^i	0.86	1.84	2.700 (6)	178
O5W—HW5A···O7^vi	0.85	2.39	3.233 (8)	170

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