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The two aqua­(1,10-phenanthroline)iron(III) parts of the title compound, [Fe2O(SO4)2(C12H8N2)2(H2O)2]·4H2O, are linked through one oxo and two sulfate bridges. Both metal centres show octa­hedral coordination, in which the three O atoms that are involved in bridging occupy the fac sites. Hydrogen bonds link adjacent dinuclear complexes into a three-dimensional network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806027292/bt2141sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806027292/bt2141Isup2.hkl
Contains datablock I

CCDC reference: 618138

Key indicators

  • Single-crystal X-ray study
  • T = 291 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.036
  • wR factor = 0.100
  • Data-to-parameter ratio = 14.7

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT482_ALERT_4_C Small D-H..A Angle Rep for O5W .. O6W .. 97.00 Deg. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 12 PLAT731_ALERT_1_C Bond Calc 0.86(3), Rep 0.860(10) ...... 3.00 su-Ra O1W -H1W1 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.860(10) ...... 3.00 su-Ra O3W -H3W1 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.84(4), Rep 0.850(10) ...... 4.00 su-Ra O4W -H4W1 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.85(4), Rep 0.850(10) ...... 4.00 su-Ra O4W -H4W2 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.86(3), Rep 0.860(10) ...... 3.00 su-Ra O5W -H5W1 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.87(4), Rep 0.870(10) ...... 4.00 su-Ra O5W -H5W2 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.84(4), Rep 0.850(10) ...... 4.00 su-Ra O6W -H6W1 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.85(4), Rep 0.850(10) ...... 4.00 su-Ra O6W -H6W2 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.86(3), Rep 0.860(10) ...... 3.00 su-Ra O1W -H1# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(3), Rep 0.860(10) ...... 3.00 su-Ra O3W -H5# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.84(4), Rep 0.850(10) ...... 4.00 su-Ra O4W -H7# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(4), Rep 0.850(10) ...... 4.00 su-Ra O4W -H8# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.86(3), Rep 0.860(10) ...... 3.00 su-Ra O5W -H9# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.87(4), Rep 0.870(10) ...... 4.00 su-Ra O5W -H10# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.84(4), Rep 0.850(10) ...... 4.00 su-Ra O6W -H11# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(4), Rep 0.850(10) ...... 4.00 su-Ra O6W -H12# 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 2.02(3), Rep 2.020(10) ...... 3.00 su-Ra H1# -O3W 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 1.96(3), Rep 1.950(10) ...... 3.00 su-Ra H5# -O3 1.555 2.766 PLAT736_ALERT_1_C H...A Calc 1.96(4), Rep 1.960(10) ...... 4.00 su-Ra H7# -O7 1.555 1.455 PLAT736_ALERT_1_C H...A Calc 2.14(3), Rep 2.140(10) ...... 3.00 su-Ra H11# -O7 1.555 1.555 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 5 H2 O
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 25 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 21 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 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 3 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 2004); cell refinement: SAINT (Bruker, 2004); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

µ-Oxo-di-µ-sulfato-bis[aqua(1,10-phenanthroline-κ2N,N')iron(III)] tetrahydrate top
Crystal data top
[Fe2O(SO4)2(C12H8N2)2(H2O)2]·4H2OZ = 2
Mr = 788.32F(000) = 808
Triclinic, P1Dx = 1.734 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 8.7682 (7) ÅCell parameters from 4782 reflections
b = 12.253 (1) Åθ = 2.4–27.5°
c = 14.736 (1) ŵ = 1.18 mm1
α = 103.289 (1)°T = 291 K
β = 100.135 (1)°Block, red
γ = 93.053 (1)°0.26 × 0.22 × 0.18 mm
V = 1509.5 (2) Å3
Data collection top
Bruker APEX-II area-detector
diffractometer
6747 independent reflections
Radiation source: fine-focus sealed tube5205 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.020
φ and ω scansθmax = 27.5°, θmin = 2.4°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1111
Tmin = 0.749, Tmax = 0.816k = 1515
12825 measured reflectionsl = 1918
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.036Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.100H atoms treated by a mixture of independent and constrained refinement
S = 1.03 w = 1/[σ2(Fo2) + (0.0509P)2 + 0.7248P]
where P = (Fo2 + 2Fc2)/3
6747 reflections(Δ/σ)max = 0.001
460 parametersΔρmax = 0.72 e Å3
18 restraintsΔρmin = 0.68 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Fe10.77132 (4)0.76355 (3)0.62638 (2)0.0241 (1)
Fe20.77184 (4)0.71018 (3)0.82635 (2)0.0234 (1)
S10.96636 (8)0.56765 (6)0.67470 (5)0.0277 (2)
S20.98295 (7)0.92532 (5)0.81898 (5)0.0274 (2)
O10.9092 (2)0.6386 (2)0.6080 (1)0.0302 (4)
O20.9411 (2)0.6213 (2)0.7715 (1)0.0314 (4)
O31.1336 (2)0.5626 (2)0.6795 (2)0.0496 (6)
O40.8800 (3)0.4570 (2)0.6407 (2)0.0478 (6)
O50.9565 (2)0.8640 (2)0.7167 (1)0.0300 (4)
O60.9185 (2)0.8512 (2)0.8731 (1)0.0337 (4)
O80.9069 (3)1.0280 (2)0.8295 (2)0.0456 (5)
O71.1513 (2)0.9466 (2)0.8538 (2)0.0458 (5)
O90.6745 (2)0.7304 (2)0.7148 (1)0.0284 (4)
O1W0.5925 (2)0.6577 (2)0.5157 (1)0.0352 (4)
O2W0.6078 (2)0.7888 (2)0.8965 (2)0.0397 (5)
O3W0.6906 (2)0.4378 (2)0.4626 (2)0.0468 (6)
O4W0.3276 (3)0.7716 (3)0.7873 (3)0.094 (1)
O5W0.6096 (4)0.8765 (3)1.0957 (3)0.106 (1)
O6W1.3122 (3)0.9426 (4)1.0481 (2)0.101 (1)
N10.6727 (3)0.9200 (2)0.6200 (2)0.0299 (5)
N20.8390 (2)0.8058 (2)0.5015 (2)0.0261 (5)
N30.6369 (2)0.5548 (2)0.8195 (2)0.0278 (5)
N40.8627 (2)0.6687 (2)0.9609 (2)0.0259 (5)
C10.7149 (3)0.9701 (2)0.5531 (2)0.0297 (6)
C20.5997 (3)0.9781 (3)0.6835 (2)0.0408 (7)
C30.5644 (4)1.0884 (3)0.6848 (3)0.0485 (8)
C40.6034 (4)1.1381 (3)0.6171 (3)0.0485 (8)
C50.6787 (3)1.0793 (2)0.5473 (2)0.0382 (7)
C60.7210 (4)1.1219 (3)0.4713 (3)0.0463 (8)
C70.7939 (4)1.0602 (3)0.4067 (3)0.0460 (8)
C80.8348 (3)0.9498 (2)0.4123 (2)0.0350 (6)
C90.9135 (4)0.8817 (3)0.3489 (2)0.0419 (7)
C100.9525 (4)0.7799 (3)0.3630 (2)0.0406 (7)
C110.9150 (3)0.7445 (2)0.4407 (2)0.0325 (6)
C120.7978 (3)0.9065 (2)0.4872 (2)0.0275 (5)
C130.6699 (3)0.5121 (2)0.8969 (2)0.0260 (5)
C140.5228 (3)0.5017 (3)0.7485 (2)0.0401 (7)
C150.4360 (4)0.4044 (3)0.7523 (2)0.0454 (8)
C160.4691 (3)0.3599 (2)0.8290 (2)0.0399 (7)
C170.5903 (3)0.4131 (2)0.9055 (2)0.0322 (6)
C180.6356 (4)0.3746 (2)0.9902 (2)0.0402 (7)
C190.7516 (4)0.4303 (2)1.0604 (2)0.0390 (7)
C200.8328 (3)0.5322 (2)1.0548 (2)0.0305 (6)
C210.9532 (4)0.5968 (2)1.1266 (2)0.0381 (7)
C221.0227 (4)0.6935 (3)1.1148 (2)0.0405 (7)
C230.9735 (3)0.7272 (2)1.0309 (2)0.0342 (6)
C240.7923 (3)0.5725 (2)0.9733 (2)0.0258 (5)
H1W10.631 (3)0.597 (2)0.493 (2)0.042*
H1W20.505 (2)0.640 (2)0.529 (2)0.042*
H2W10.518 (2)0.790 (3)0.865 (2)0.048*
H2W20.619 (3)0.826 (2)0.952 (1)0.048*
H3W10.744 (3)0.441 (3)0.420 (2)0.056*
H3W20.752 (3)0.429 (3)0.511 (1)0.056*
H4W10.272 (4)0.823 (3)0.806 (3)0.113*
H4W20.275 (4)0.720 (3)0.742 (3)0.113*
H5W10.702 (3)0.910 (4)1.110 (3)0.127*
H5W20.567 (5)0.905 (5)1.144 (3)0.127*
H6W11.257 (5)0.946 (5)0.996 (2)0.122*
H6W21.259 (5)0.954 (5)1.092 (2)0.122*
H20.57050.94440.72910.049*
H30.51491.12750.73140.058*
H40.57991.21130.61730.058*
H60.69761.19370.46650.056*
H70.81801.08990.35770.055*
H90.93890.90600.29760.050*
H101.00380.73410.32110.049*
H110.94440.67550.45020.039*
H140.50010.53010.69480.048*
H150.35540.37000.70220.054*
H160.41220.29470.83110.048*
H180.58350.30950.99660.048*
H190.77960.40211.11380.047*
H210.98520.57341.18210.046*
H221.10180.73641.16200.049*
H231.02070.79381.02380.041*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Fe10.0246 (2)0.0268 (2)0.0237 (2)0.0043 (1)0.0067 (1)0.0098 (2)
Fe20.0242 (2)0.0248 (2)0.0231 (2)0.0004 (1)0.0064 (1)0.0085 (2)
S10.0293 (3)0.0310 (3)0.0258 (3)0.0113 (3)0.0076 (3)0.0093 (3)
S20.0280 (3)0.0251 (3)0.0288 (3)0.0034 (3)0.0066 (3)0.0064 (3)
O10.037 (1)0.032 (1)0.026 (1)0.012 (1)0.009 (1)0.012 (1)
O20.034 (1)0.039 (1)0.025 (1)0.014 (1)0.008 (1)0.010 (1)
O30.033 (1)0.083 (2)0.042 (1)0.026 (1)0.014 (1)0.024 (1)
O40.070 (2)0.031 (1)0.042 (1)0.003 (1)0.008 (1)0.009 (1)
O50.030 (1)0.032 (1)0.027 (1)0.004 (1)0.007 (1)0.006 (1)
O60.042 (1)0.033 (1)0.026 (1)0.009 (1)0.006 (1)0.008 (1)
O80.061 (1)0.029 (1)0.048 (1)0.010 (1)0.015 (1)0.009 (1)
O70.029 (1)0.056 (1)0.045 (1)0.012 (1)0.003 (1)0.004 (1)
O90.023 (1)0.036 (1)0.029 (1)0.002 (1)0.006 (1)0.012 (1)
O1W0.028 (1)0.041 (1)0.035 (1)0.004 (1)0.005 (1)0.008 (1)
O2W0.033 (1)0.052 (1)0.033 (1)0.011 (1)0.011 (1)0.005 (1)
O3W0.031 (1)0.067 (2)0.037 (1)0.002 (1)0.00 ( (1)0.002 (1)
O4W0.042 (2)0.098 (3)0.118 (3)0.022 (2)0.004 (2)0.011 (2)
O5W0.070 (2)0.061 (2)0.177 (4)0.019 (2)0.006 (2)0.032 (2)
O6W0.057 (2)0.175 (4)0.064 (2)0.013 (2)0.019 (2)0.005 (2)
N10.027 (1)0.032 (1)0.033 (1)0.006 (1)0.008 (1)0.010 (1)
N20.026 (1)0.029 (1)0.026 (1)0.001 (1)0.006 (1)0.010 (1)
N30.028 (1)0.028 (1)0.027 (1)0.001 (1)0.003 (1)0.009 (1)
N40.027 (1)0.028 (1)0.024 (1)0.000 (1)0.005 (1)0.008 (1)
C10.022 (1)0.030 (1)0.037 (2)0.001 (1)0.002 (1)0.012 (1)
C20.037 (2)0.046 (2)0.042 (2)0.013 (1)0.013 (1)0.010 (1)
C30.046 (2)0.044 (2)0.054 (2)0.016 (2)0.013 (2)0.005 (2)
C40.040 (2)0.034 (2)0.070 (2)0.014 (1)0.004 (2)0.011 (2)
C50.029 (1)0.034 (2)0.053 (2)0.004 (1)0.003 (1)0.016 (1)
C60.040 (2)0.035 (2)0.069 (2)0.004 (1)0.002 (2)0.028 (2)
C70.037 (2)0.050 (2)0.059 (2)0.004 (1)0.004 (2)0.035 (2)
C80.030 (1)0.041 (2)0.038 (2)0.003 (1)0.004 (1)0.020 (1)
C90.040 (2)0.058 (2)0.036 (2)0.002 (1)0.013 (1)0.023 (2)
C100.041 (2)0.050 (2)0.033 (2)0.002 (1)0.016 (1)0.008 (1)
C110.035 (2)0.034 (2)0.029 (1)0.002 (1)0.009 (1)0.008 (1)
C120.023 (1)0.031 (1)0.029 (1)0.000 (1)0.003 (1)0.012 (1)
C130.027 (1)0.025 (1)0.030 (1)0.004 (1)0.012 (1)0.009 (1)
C140.040 (2)0.043 (2)0.034 (2)0.006 (1)0.000 (1)0.011 (1)
C150.039 (2)0.042 (2)0.046 (2)0.013 (1)0.004 (1)0.006 (2)
C160.040 (2)0.027 (2)0.053 (2)0.005 (1)0.014 (1)0.009 (1)
C170.032 (1)0.025 (1)0.043 (2)0.002 (1)0.014 (1)0.010 (1)
C180.049 (2)0.030 (2)0.049 (2)0.002 (1)0.019 (2)0.019 (1)
C190.052 (2)0.037 (2)0.037 (2)0.007 (1)0.016 (1)0.020 (1)
C200.036 (1)0.031 (1)0.028 (1)0.008 (1)0.011 (1)0.010 (1)
C210.051 (2)0.042 (2)0.023 (1)0.012 (1)0.003 (1)0.013 (1)
C220.046 (2)0.041 (2)0.030 (2)0.000 (1)0.004 (1)0.008 (1)
C230.038 (2)0.032 (2)0.030 (1)0.002 (1)0.002 (1)0.006 (1)
C240.027 (1)0.026 (1)0.026 (1)0.004 (1)0.010 (1)0.007 (1)
Geometric parameters (Å, º) top
Fe1—O12.001 (2)C13—C171.409 (3)
Fe1—O52.049 (2)C13—C241.440 (4)
Fe1—O91.782 (2)C14—C151.398 (4)
Fe1—O1W2.170 (2)C15—C161.357 (4)
Fe1—N12.159 (2)C16—C171.411 (4)
Fe1—N22.189 (2)C17—C181.434 (4)
Fe2—O22.057 (2)C18—C191.342 (4)
Fe2—O62.004 (2)C19—C201.432 (4)
Fe2—O2W2.069 (2)C20—C241.397 (4)
Fe2—O91.792 (2)C20—C211.412 (4)
Fe2—N32.160 (2)C21—C221.364 (4)
Fe2—N42.185 (2)C22—C231.397 (4)
S1—O41.452 (2)O1W—H1W10.86 (1)
S1—O31.461 (2)O1W—H1W20.85 (1)
S1—O21.487 (2)O2W—H2W10.85 (1)
S1—O11.496 (2)O2W—H2W20.83 (1)
S2—O81.445 (2)O3W—H3W10.86 (1)
S2—O71.463 (2)O3W—H3W20.85 (1)
S2—O61.490 (2)O4W—H4W10.85 (1)
S2—O51.493 (2)O4W—H4W20.85 (1)
N1—C21.321 (3)O5W—H5W10.86 (1)
N1—C11.368 (3)O5W—H5W20.87 (1)
N2—C111.329 (3)O6W—H6W10.85 (1)
N2—C121.356 (3)O6W—H6W20.85 (1)
N3—C141.330 (3)C2—H20.93
N3—C131.353 (3)C3—H30.93
N4—C231.324 (3)C4—H40.93
N4—C241.365 (3)C6—H60.93
C1—C51.409 (4)C7—H70.93
C1—C121.428 (4)C9—H90.93
C2—C31.400 (4)C10—H100.93
C3—C41.363 (5)C11—H110.93
C4—C51.401 (4)C14—H140.93
C5—C61.434 (4)C15—H150.93
C6—C71.349 (5)C16—H160.93
C7—C81.435 (4)C18—H180.93
C8—C91.405 (4)C19—H190.93
C8—C121.408 (4)C21—H210.93
C9—C101.362 (4)C22—H220.93
C10—C111.397 (4)C23—H230.93
O1—Fe1—O588.46 (8)C9—C8—C7124.4 (3)
O1—Fe1—O9101.07 (8)C12—C8—C7118.5 (3)
O1—Fe1—O1W88.58 (8)C10—C9—C8119.6 (3)
O1—Fe1—N286.82 (8)C9—C10—C11119.8 (3)
O1—Fe1—N1161.01 (8)N2—C11—C10122.4 (3)
O5—Fe1—O997.42 (8)N2—C12—C8123.0 (2)
O5—Fe1—O1W172.32 (7)N2—C12—C1117.0 (2)
O5—Fe1—N184.93 (8)C8—C12—C1120.0 (2)
O5—Fe1—N292.33 (8)N3—C13—C17123.1 (2)
O9—Fe1—O1W90.10 (8)N3—C13—C24117.3 (2)
O9—Fe1—N197.42 (8)C17—C13—C24119.6 (2)
O9—Fe1—N2167.57 (8)N3—C14—C15121.8 (3)
O1W—Fe1—N195.67 (8)C16—C15—C14120.2 (3)
O1W—Fe1—N280.43 (8)C15—C16—C17119.8 (3)
N1—Fe1—N275.71 (8)C13—C17—C16116.5 (3)
O2—Fe2—O691.34 (8)C13—C17—C18118.6 (3)
O2—Fe2—O995.20 (8)C16—C17—C18124.9 (3)
O2—Fe2—O2W172.19 (8)C19—C18—C17121.5 (3)
O2—Fe2—N390.52 (8)C18—C19—C20121.3 (3)
O2—Fe2—N487.23 (7)C24—C20—C21116.5 (2)
O6—Fe2—O9100.45 (8)C24—C20—C19119.0 (3)
O6—Fe2—O2W90.41 (9)C21—C20—C19124.5 (3)
O6—Fe2—N3162.69 (8)C22—C21—C20120.1 (3)
O6—Fe2—N487.10 (8)C21—C22—C23119.2 (3)
O9—Fe2—O2W91.97 (8)N4—C23—C22122.9 (3)
O9—Fe2—N396.52 (8)N4—C24—C20123.5 (2)
O9—Fe2—N4171.99 (8)N4—C24—C13116.5 (2)
O2W—Fe2—N385.58 (9)C20—C24—C13120.0 (2)
O2W—Fe2—N485.25 (8)Fe1—O1W—H1W1108 (2)
N3—Fe2—N475.81 (8)Fe1—O1W—H1W2119 (2)
O4—S1—O3112.3 (2)H1W1—O1W—H1W2108 (2)
O4—S1—O2110.0 (1)Fe2—O2W—H2W1119 (2)
O3—S1—O2108.0 (1)Fe2—O2W—H2W2129 (2)
O4—S1—O1108.5 (1)H2W1—O2W—H2W2112 (2)
O3—S1—O1108.6 (1)H3W1—O3W—H3W2108 (2)
O2—S1—O1109.5 (1)H4W1—O4W—H4W2111 (2)
O8—S2—O7112.3 (1)H5W1—O5W—H5W2105 (2)
O8—S2—O6109.7 (1)H6W1—O6W—H6W2110 (2)
O7—S2—O6108.2 (1)N1—C2—H2118.7
O8—S2—O5110.2 (1)C3—C2—H2118.7
O7—S2—O5107.5 (1)C4—C3—H3120.3
O6—S2—O5108.8 (1)C2—C3—H3120.3
S1—O1—Fe1128.7 (1)C3—C4—H4119.9
S1—O2—Fe2135.6 (1)C5—C4—H4119.9
S2—O5—Fe1133.0 (1)C7—C6—H6119.2
S2—O6—Fe2130.0 (1)C5—C6—H6119.2
Fe1—O9—Fe2124.4 (1)C6—C7—H7119.4
C2—N1—C1118.3 (2)C8—C7—H7119.4
C2—N1—Fe1125.7 (2)C10—C9—H9120.2
C1—N1—Fe1114.9 (2)C8—C9—H9120.2
C11—N2—C12118.2 (2)C9—C10—H10120.1
C11—N2—Fe1127.2 (2)C11—C10—H10120.1
C12—N2—Fe1114.6 (2)N2—C11—H11118.8
C14—N3—C13118.6 (2)C10—C11—H11118.8
C14—N3—Fe2125.7 (2)N3—C14—H14119.1
C13—N3—Fe2115.6 (2)C15—C14—H14119.1
C23—N4—C24117.8 (2)C16—C15—H15119.9
C23—N4—Fe2127.5 (2)C14—C15—H15119.9
C24—N4—Fe2114.8 (2)C15—C16—H16120.1
N1—C1—C5122.6 (3)C17—C16—H16120.1
N1—C1—C12117.1 (2)C19—C18—H18119.2
C5—C1—C12120.3 (3)C17—C18—H18119.2
N1—C2—C3122.6 (3)C18—C19—H19119.4
C4—C3—C2119.4 (3)C20—C19—H19119.4
C3—C4—C5120.2 (3)C22—C21—H21120.0
C4—C5—C1116.8 (3)C20—C21—H21120.0
C4—C5—C6125.0 (3)C21—C22—H22120.4
C1—C5—C6118.2 (3)C23—C22—H22120.4
C7—C6—C5121.6 (3)N4—C23—H23118.5
C6—C7—C8121.2 (3)C22—C23—H23118.5
C9—C8—C12117.0 (3)
O4—S1—O1—Fe1105.0 (2)N3—Fe2—N4—C240.7 (2)
O3—S1—O1—Fe1132.7 (2)C2—N1—C1—C52.3 (4)
O2—S1—O1—Fe115.0 (2)Fe1—N1—C1—C5171.4 (2)
O9—Fe1—O1—S122.6 (2)C2—N1—C1—C12178.1 (2)
O5—Fe1—O1—S174.7 (2)Fe1—N1—C1—C129.0 (3)
N1—Fe1—O1—S1144.2 (2)C1—N1—C2—C30.1 (4)
O1W—Fe1—O1—S1112.4 (2)Fe1—N1—C2—C3167.7 (2)
N2—Fe1—O1—S1167.1 (2)N1—C2—C3—C41.4 (5)
O4—S1—O2—Fe282.4 (2)C2—C3—C4—C50.3 (5)
O3—S1—O2—Fe2154.8 (2)C3—C4—C5—C11.9 (5)
O1—S1—O2—Fe236.7 (2)C3—C4—C5—C6178.1 (3)
O9—Fe2—O2—S111.7 (2)N1—C1—C5—C43.2 (4)
O6—Fe2—O2—S1112.4 (2)C12—C1—C5—C4177.2 (3)
N3—Fe2—O2—S184.9 (2)N1—C1—C5—C6176.7 (3)
N4—Fe2—O2—S1160.6 (2)C12—C1—C5—C62.8 (4)
O8—S2—O5—Fe178.5 (2)C4—C5—C6—C7179.8 (3)
O7—S2—O5—Fe1158.8 (2)C1—C5—C6—C70.2 (5)
O6—S2—O5—Fe141.9 (2)C5—C6—C7—C81.1 (5)
O9—Fe1—O5—S219.2 (2)C6—C7—C8—C9178.6 (3)
O1—Fe1—O5—S2120.1 (2)C6—C7—C8—C120.2 (4)
N1—Fe1—O5—S277.7 (2)C12—C8—C9—C101.1 (4)
N2—Fe1—O5—S2153.1 (2)C7—C8—C9—C10177.3 (3)
O8—S2—O6—Fe2105.4 (2)C8—C9—C10—C110.5 (5)
O7—S2—O6—Fe2131.7 (2)C12—N2—C11—C100.5 (4)
O5—S2—O6—Fe215.2 (2)Fe1—N2—C11—C10180.0 (2)
O9—Fe2—O6—S224.4 (2)C9—C10—C11—N21.4 (5)
O2—Fe2—O6—S271.1 (2)C11—N2—C12—C81.3 (4)
O2W—Fe2—O6—S2116.5 (2)Fe1—N2—C12—C8178.2 (2)
N3—Fe2—O6—S2167.2 (2)C11—N2—C12—C1179.4 (2)
N4—Fe2—O6—S2158.3 (2)Fe1—N2—C12—C11.1 (3)
O1—Fe1—O9—Fe254.3 (1)C9—C8—C12—N22.1 (4)
O5—Fe1—O9—Fe235.6 (1)C7—C8—C12—N2176.4 (2)
N1—Fe1—O9—Fe2121.4 (1)C9—C8—C12—C1178.6 (2)
O1W—Fe1—O9—Fe2142.9 (1)C7—C8—C12—C12.9 (4)
N2—Fe1—O9—Fe2177.0 (3)N1—C1—C12—N25.3 (3)
O6—Fe2—O9—Fe151.62 (13)C5—C1—C12—N2175.1 (2)
O2—Fe2—O9—Fe140.7 (1)N1—C1—C12—C8175.4 (2)
O2W—Fe2—O9—Fe1142.4 (1)C5—C1—C12—C84.2 (4)
N3—Fe2—O9—Fe1131.8 (1)C14—N3—C13—C170.8 (4)
O9—Fe1—N1—C215.3 (2)Fe2—N3—C13—C17178.3 (2)
O1—Fe1—N1—C2151.6 (2)C14—N3—C13—C24179.0 (2)
O5—Fe1—N1—C281.5 (2)Fe2—N3—C13—C241.5 (3)
O1W—Fe1—N1—C2106.2 (2)C13—N3—C14—C150.7 (4)
N2—Fe1—N1—C2175.2 (2)Fe2—N3—C14—C15176.6 (2)
O9—Fe1—N1—C1176.5 (2)N3—C14—C15—C161.4 (5)
O1—Fe1—N1—C116.6 (4)C14—C15—C16—C170.8 (5)
O5—Fe1—N1—C186.6 (2)N3—C13—C17—C161.3 (4)
O1W—Fe1—N1—C185.7 (2)C24—C13—C17—C16178.4 (2)
N2—Fe1—N1—C17.1 (2)N3—C13—C17—C18179.4 (2)
O9—Fe1—N2—C11118.6 (4)C24—C13—C17—C180.9 (4)
O1—Fe1—N2—C1111.3 (2)C15—C16—C17—C130.5 (4)
O5—Fe1—N2—C1199.6 (2)C15—C16—C17—C18179.7 (3)
N1—Fe1—N2—C11176.2 (2)C13—C17—C18—C190.2 (4)
O1W—Fe1—N2—C1177.8 (2)C16—C17—C18—C19179.4 (3)
O9—Fe1—N2—C1261.9 (4)C17—C18—C19—C201.4 (5)
O1—Fe1—N2—C12168.2 (2)C18—C19—C20—C241.5 (4)
O5—Fe1—N2—C1279.9 (2)C18—C19—C20—C21178.4 (3)
N1—Fe1—N2—C124.3 (2)C24—C20—C21—C220.5 (4)
O1W—Fe1—N2—C12102.7 (2)C19—C20—C21—C22179.4 (3)
O9—Fe2—N3—C140.8 (2)C20—C21—C22—C230.2 (5)
O6—Fe2—N3—C14169.3 (3)C24—N4—C23—C221.4 (4)
O2—Fe2—N3—C1494.5 (2)Fe2—N4—C23—C22179.6 (2)
O2W—Fe2—N3—C1492.3 (2)C21—C22—C23—N40.8 (5)
N4—Fe2—N3—C14178.5 (3)C23—N4—C24—C201.0 (4)
O9—Fe2—N3—C13176.5 (2)Fe2—N4—C24—C20179.5 (2)
O6—Fe2—N3—C138.0 (4)C23—N4—C24—C13178.6 (2)
O2—Fe2—N3—C1388.2 (2)Fe2—N4—C24—C130.2 (3)
O2W—Fe2—N3—C1385.0 (2)C21—C20—C24—N40.1 (4)
N4—Fe2—N3—C131.2 (2)C19—C20—C24—N4180.0 (2)
O6—Fe2—N4—C231.7 (2)C21—C20—C24—C13179.6 (2)
O2—Fe2—N4—C2389.8 (2)C19—C20—C24—C130.4 (4)
O2W—Fe2—N4—C2392.3 (2)N3—C13—C24—N40.9 (3)
N3—Fe2—N4—C23179.0 (2)C17—C13—C24—N4178.9 (2)
O6—Fe2—N4—C24176.6 (2)N3—C13—C24—C20179.5 (2)
O2—Fe2—N4—C2492.0 (2)C17—C13—C24—C200.8 (4)
O2W—Fe2—N4—C2485.9 (2)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1W1···O3W0.86 (1)2.02 (1)2.850 (3)164 (3)
O1W—H1W2···O3Wi0.85 (1)1.96 (1)2.788 (3)166 (3)
O2W—H2W1···O4W0.85 (1)1.82 (1)2.658 (3)171 (3)
O2W—H2W2···O5W0.83 (1)2.08 (2)2.882 (5)162 (3)
O3W—H3W1···O3ii0.86 (1)1.95 (1)2.809 (3)177 (3)
O3W—H3W2···O40.85 (1)1.98 (1)2.801 (3)162 (3)
O4W—H4W1···O7iii0.85 (1)1.96 (1)2.805 (4)177 (4)
O4W—H4W2···O3iii0.85 (1)2.16 (2)2.948 (4)155 (5)
O5W—H5W1···O7iv0.86 (1)2.02 (3)2.806 (4)151 (5)
O5W—H5W2···O6Wiii0.87 (1)2.55 (6)2.791 (5)97 (4)
O6W—H6W1···O70.85 (1)2.14 (1)2.974 (4)171 (4)
O6W—H6W2···O8iv0.85 (1)2.01 (2)2.840 (4)168 (4)
Symmetry codes: (i) x+1, y+1, z+1; (ii) x+2, y+1, z+1; (iii) x1, y, z; (iv) x+2, y+2, z+2.
 

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