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The crystal structure of the title compound, [Fe(C11H9O2N2)2]BF4·3H2O, contains two independent bis­[di-2-pyri­dyl­(hydroxy)­methano­lato-κ3O,N,N′)]­iron(III) cations, with the Fe atom occupying a special position of \overline 1 symmetry in each case; the Fe atom is O,N,N′-chelated by the anionic ligands in an octahedral geometry. The cation, the disordered BF4 counter-ion and the uncoordinated water mol­ecules interact via hydrogen bonds to form a sheet motif.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805002369/hb6146sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805002369/hb6146Isup2.hkl
Contains datablock I

CCDC reference: 263582

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.007 Å
  • R factor = 0.067
  • wR factor = 0.172
  • Data-to-parameter ratio = 12.4

checkCIF/PLATON results

No syntax errors found



Alert level A PLAT241_ALERT_2_A Check High Ueq as Compared to Neighbors for F1'
Author Response: The [BF~4~] ion is disordered over two sites. The disordered is described.
PLAT241_ALERT_2_A Check High      Ueq as Compared to Neighbors for         F2
Author Response: The [BF~4~] ion is disordered over two sites. The disordered is described.
PLAT241_ALERT_2_A Check High      Ueq as Compared to Neighbors for        F2'
Author Response: The [BF~4~] ion is disordered over two sites. The disordered is described.
PLAT241_ALERT_2_A Check High      Ueq as Compared to Neighbors for         F3
Author Response: The [BF~4~] ion is disordered over two sites. The disordered is described.
PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for         B1
PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for        B1'

Alert level B PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for F3'
Author Response: The [BF~4~] ion is disordered over two sites. The disordered is described.
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        F4'
Author Response: The [BF~4~] ion is disordered over two sites. The disordered is described.
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for         F1
PLAT731_ALERT_1_B Bond    Calc     0.86(5), Rep   0.850(10) ......       5.00 su-Rat
              O1W  -H1W2    1.555   1.555
PLAT735_ALERT_1_B D-H     Calc     0.86(5), Rep   0.850(10) ......       5.00 su-Rat
              O1W  -H2#     1.555   1.555
PLAT735_ALERT_1_B D-H     Calc     0.86(5), Rep   0.850(10) ......       5.00 su-Rat
              O1W  -H2#     1.555   1.555

Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.03 PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT301_ALERT_3_C Main Residue Disorder ......................... 7.00 Perc. PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 6 PLAT731_ALERT_1_C Bond Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Rat O2 -H2O 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.84(4), Rep 0.850(10) ...... 4.00 su-Rat O4 -H4O 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.85(4), Rep 0.850(10) ...... 4.00 su-Rat O1W -H1W1 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.86(4), Rep 0.850(10) ...... 4.00 su-Rat O2W -H2W1 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.85(4), Rep 0.850(10) ...... 4.00 su-Rat O2W -H2W2 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.85(4), Rep 0.850(10) ...... 4.00 su-Rat O3W -H3W1 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.84(4), Rep 0.850(10) ...... 4.00 su-Rat O3W -H3W2 1.555 1.555 PLAT732_ALERT_1_C Angle Calc 109(5), Rep 109(2) ...... 2.50 su-Rat H1W1 -O1W -H1W2 1.555 1.555 1.555 PLAT732_ALERT_1_C Angle Calc 111(5), Rep 110(2) ...... 2.50 su-Rat H3W1 -O3W -H3W2 1.555 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(3), Rep 0.850(10) ...... 3.00 su-Rat O2 -H2O 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.84(4), Rep 0.850(10) ...... 4.00 su-Rat O4 -H4O 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(4), Rep 0.850(10) ...... 4.00 su-Rat O1W -H1# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.86(4), Rep 0.850(10) ...... 4.00 su-Rat O2W -H3# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(4), Rep 0.850(10) ...... 4.00 su-Rat O2W -H4# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(4), Rep 0.850(10) ...... 4.00 su-Rat O2W -H4# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(4), Rep 0.850(10) ...... 4.00 su-Rat O3W -H5# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(4), Rep 0.850(10) ...... 4.00 su-Rat O3W -H5# 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.84(4), Rep 0.850(10) ...... 4.00 su-Rat O3W -H6# 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 1.86(3), Rep 1.860(10) ...... 3.00 su-Rat H2O -O3W 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 1.78(4), Rep 1.770(10) ...... 4.00 su-Rat H4O -O1W 1.555 1.545 PLAT736_ALERT_1_C H...A Calc 1.89(5), Rep 1.89(2) ...... 2.50 su-Rat H3# -O3 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 1.96(3), Rep 1.960(10) ...... 3.00 su-Rat H6# -O2W 1.555 1.555
6 ALERT level A = In general: serious problem 6 ALERT level B = Potentially serious problem 28 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 27 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 10 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

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: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Bis[di-2-pyridyl(hydroxy)methanolato-κ3O,N,N')]iron(III) tetrafluoroborate trihydrate top
Crystal data top
[Fe(C11H9O2N2)2]BF4·3H2OZ = 2
Mr = 599.11F(000) = 614
Triclinic, P1Dx = 1.538 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 8.9669 (6) ÅCell parameters from 3106 reflections
b = 9.0527 (6) Åθ = 2.3–26.2°
c = 16.295 (1) ŵ = 0.66 mm1
α = 86.608 (1)°T = 298 K
β = 78.840 (1)°Block, orange
γ = 86.593 (1)°0.23 × 0.10 × 0.07 mm
V = 1293.9 (2) Å3
Data collection top
Bruker APEX area-detector
diffractometer
5202 independent reflections
Radiation source: fine-focus sealed tube4175 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.035
φ and ω scansθmax = 26.3°, θmin = 1.3°
Absorption correction: multi-scan
(SADABS; Bruker, 2002)
h = 1111
Tmin = 0.793, Tmax = 0.955k = 1111
13700 measured reflectionsl = 2020
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)] = 0.067Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.172H atoms treated by a mixture of independent and constrained refinement
S = 1.14 w = 1/[σ2(Fo2) + (0.0799P)2 + 0.9114P]
where P = (Fo2 + 2Fc2)/3
5202 reflections(Δ/σ)max = 0.001
418 parametersΔρmax = 0.77 e Å3
79 restraintsΔρmin = 0.38 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Fe10.50000.50000.50000.0278 (2)
Fe20.50000.00000.00000.0297 (2)
F10.1627 (8)0.6763 (10)0.2269 (5)0.094 (2)0.50
F20.0527 (14)0.8486 (10)0.3128 (8)0.171 (5)0.50
F30.0813 (12)0.7478 (18)0.2314 (8)0.187 (6)0.50
F40.0130 (12)0.6212 (9)0.3412 (5)0.111 (3)0.50
F1'0.0802 (16)0.6217 (14)0.1888 (7)0.199 (6)0.50
F2'0.0930 (16)0.6453 (17)0.3222 (9)0.208 (7)0.50
F3'0.0029 (15)0.8361 (10)0.2490 (9)0.158 (5)0.50
F4'0.1266 (10)0.6315 (12)0.2852 (7)0.143 (4)0.50
O10.4994 (3)0.5106 (3)0.3858 (2)0.0343 (6)
O20.5769 (4)0.3521 (4)0.2752 (2)0.0490 (8)
O30.4525 (3)0.0019 (3)0.1160 (2)0.0355 (6)
O40.5847 (4)0.0585 (4)0.2253 (2)0.0471 (8)
O1w0.3945 (5)0.7581 (4)0.3135 (3)0.0695 (11)
O2w0.1869 (5)0.0942 (4)0.2157 (3)0.0750 (12)
O3w0.2985 (5)0.3702 (5)0.2331 (3)0.0831 (13)
N10.4172 (4)0.3059 (3)0.4941 (2)0.0318 (7)
N20.7017 (4)0.4014 (3)0.4636 (2)0.0311 (7)
N30.5913 (4)0.1965 (3)0.0237 (2)0.0314 (7)
N40.6914 (4)0.0782 (4)0.0170 (2)0.0343 (8)
C10.3317 (5)0.2237 (5)0.5533 (3)0.0397 (10)
C20.2820 (5)0.0902 (5)0.5351 (3)0.0500 (12)
C30.3201 (6)0.0413 (5)0.4548 (3)0.0520 (12)
C40.4093 (5)0.1264 (5)0.3938 (3)0.0447 (11)
C50.4551 (4)0.2596 (4)0.4156 (2)0.0326 (9)
C60.5592 (5)0.3692 (5)0.3599 (3)0.0381 (9)
C70.7110 (5)0.3457 (4)0.3883 (3)0.0349 (9)
C80.8404 (5)0.2719 (5)0.3482 (3)0.0482 (11)
C90.9641 (5)0.2539 (6)0.3882 (3)0.0552 (13)
C100.9527 (5)0.3109 (5)0.4657 (3)0.0502 (12)
C110.8206 (5)0.3857 (5)0.5022 (3)0.0385 (10)
C120.6212 (5)0.3127 (5)0.0251 (3)0.0417 (10)
C130.6834 (6)0.4441 (5)0.0043 (3)0.0565 (13)
C140.7083 (6)0.4555 (5)0.0850 (4)0.0582 (13)
C150.6790 (5)0.3351 (5)0.1344 (3)0.0479 (11)
C160.6206 (5)0.2069 (4)0.1013 (3)0.0347 (9)
C170.5878 (5)0.0558 (5)0.1408 (2)0.0361 (9)
C180.7139 (5)0.0404 (4)0.0949 (3)0.0363 (9)
C190.8396 (5)0.0816 (5)0.1231 (3)0.0473 (11)
C200.9436 (6)0.1658 (6)0.0698 (4)0.0564 (13)
C210.9195 (5)0.2052 (5)0.0094 (3)0.0525 (12)
C220.7920 (5)0.1582 (4)0.0354 (3)0.0393 (10)
B10.0298 (11)0.7209 (12)0.2767 (6)0.068 (3)0.50
B1'0.0138 (12)0.6864 (13)0.2607 (7)0.068 (3)0.50
H2o0.489 (3)0.357 (6)0.263 (3)0.059*
H4o0.518 (4)0.113 (5)0.253 (3)0.057*
H1w10.439 (6)0.680 (3)0.330 (4)0.083*
H1w20.324 (5)0.734 (5)0.289 (4)0.083*
H2w10.277 (3)0.066 (5)0.192 (4)0.090*
H2w20.133 (5)0.019 (4)0.228 (4)0.090*
H3w10.234 (5)0.443 (4)0.239 (4)0.100*
H3w20.255 (6)0.291 (3)0.231 (4)0.100*
H10.30510.25650.60750.048*
H20.22280.03310.57700.060*
H30.28600.04800.44200.062*
H40.43790.09520.33930.054*
H80.84510.23490.29570.058*
H91.05340.20410.36300.066*
H101.03430.29880.49340.060*
H110.81410.42560.55420.046*
H120.60010.30510.07890.050*
H130.70800.52370.03010.068*
H140.74520.54490.10630.070*
H150.69820.34060.18860.057*
H190.85420.05320.17690.057*
H201.02930.19570.08730.068*
H210.98830.26310.04560.063*
H220.77690.18270.08950.047*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Fe10.0314 (4)0.0253 (4)0.0271 (4)0.0005 (3)0.0069 (3)0.0006 (3)
Fe20.0325 (4)0.0240 (4)0.0313 (4)0.0016 (3)0.0037 (3)0.0008 (3)
F10.070 (4)0.132 (6)0.073 (5)0.009 (4)0.000 (4)0.005 (4)
F20.195 (9)0.147 (8)0.174 (9)0.032 (7)0.033 (7)0.018 (7)
F30.156 (8)0.227 (10)0.204 (9)0.003 (8)0.107 (8)0.021 (8)
F40.127 (7)0.115 (6)0.089 (5)0.032 (5)0.018 (5)0.044 (5)
F1'0.234 (10)0.196 (10)0.150 (9)0.027 (8)0.003 (8)0.010 (7)
F2'0.196 (10)0.255 (11)0.201 (10)0.032 (8)0.121 (8)0.048 (8)
F3'0.171 (9)0.112 (7)0.193 (9)0.025 (7)0.046 (7)0.024 (7)
F4'0.127 (7)0.148 (7)0.160 (8)0.042 (6)0.044 (6)0.028 (6)
O10.0413 (16)0.0321 (15)0.0301 (14)0.0012 (12)0.0089 (12)0.0011 (11)
O20.060 (2)0.057 (2)0.0303 (16)0.0032 (17)0.0080 (15)0.0081 (14)
O30.0339 (15)0.0347 (15)0.0352 (15)0.0053 (12)0.0017 (12)0.0024 (12)
O40.060 (2)0.0481 (19)0.0331 (17)0.0004 (15)0.0106 (15)0.0018 (14)
O1w0.073 (3)0.055 (2)0.080 (3)0.0023 (19)0.023 (2)0.028 (2)
O2w0.053 (2)0.073 (3)0.093 (3)0.0047 (19)0.006 (2)0.029 (2)
O3w0.079 (3)0.079 (3)0.098 (3)0.002 (2)0.031 (3)0.019 (3)
N10.0318 (17)0.0284 (17)0.0363 (18)0.0009 (13)0.0093 (14)0.0026 (14)
N20.0328 (17)0.0271 (17)0.0326 (18)0.0010 (13)0.0050 (14)0.0009 (14)
N30.0333 (18)0.0252 (17)0.0347 (18)0.0016 (13)0.0049 (14)0.0015 (14)
N40.0351 (18)0.0267 (17)0.0401 (19)0.0008 (14)0.0048 (15)0.0032 (14)
C10.035 (2)0.038 (2)0.044 (2)0.0027 (18)0.0035 (18)0.0046 (19)
C20.045 (3)0.036 (2)0.068 (3)0.008 (2)0.010 (2)0.010 (2)
C30.054 (3)0.033 (2)0.073 (4)0.008 (2)0.019 (3)0.007 (2)
C40.049 (3)0.035 (2)0.053 (3)0.000 (2)0.016 (2)0.011 (2)
C50.035 (2)0.027 (2)0.037 (2)0.0003 (16)0.0112 (17)0.0023 (16)
C60.046 (2)0.036 (2)0.031 (2)0.0016 (18)0.0061 (18)0.0061 (17)
C70.042 (2)0.025 (2)0.036 (2)0.0018 (17)0.0041 (18)0.0013 (17)
C80.050 (3)0.042 (3)0.047 (3)0.001 (2)0.005 (2)0.008 (2)
C90.037 (3)0.052 (3)0.070 (3)0.006 (2)0.006 (2)0.006 (3)
C100.031 (2)0.052 (3)0.066 (3)0.002 (2)0.009 (2)0.001 (2)
C110.037 (2)0.036 (2)0.044 (2)0.0043 (18)0.0131 (19)0.0031 (19)
C120.051 (3)0.030 (2)0.044 (3)0.0012 (19)0.009 (2)0.0054 (19)
C130.069 (3)0.030 (2)0.070 (4)0.010 (2)0.012 (3)0.011 (2)
C140.067 (3)0.034 (3)0.072 (4)0.013 (2)0.017 (3)0.003 (2)
C150.054 (3)0.041 (3)0.050 (3)0.008 (2)0.018 (2)0.005 (2)
C160.035 (2)0.030 (2)0.037 (2)0.0015 (17)0.0044 (17)0.0020 (17)
C170.042 (2)0.035 (2)0.030 (2)0.0051 (18)0.0055 (17)0.0031 (17)
C180.042 (2)0.028 (2)0.039 (2)0.0019 (17)0.0084 (18)0.0060 (17)
C190.051 (3)0.042 (3)0.053 (3)0.001 (2)0.019 (2)0.011 (2)
C200.047 (3)0.047 (3)0.080 (4)0.001 (2)0.020 (3)0.016 (3)
C210.043 (3)0.036 (3)0.075 (4)0.006 (2)0.000 (2)0.005 (2)
C220.038 (2)0.030 (2)0.048 (3)0.0005 (17)0.0024 (19)0.0027 (18)
B10.058 (5)0.085 (8)0.065 (6)0.008 (5)0.031 (5)0.026 (6)
B1'0.058 (5)0.085 (8)0.065 (6)0.008 (5)0.031 (5)0.026 (6)
Geometric parameters (Å, º) top
Fe1—O11.858 (3)C16—C171.535 (6)
Fe1—O1i1.858 (3)C17—C181.519 (6)
Fe1—N11.962 (3)C18—C191.376 (6)
Fe1—N1i1.962 (3)C19—C201.377 (7)
Fe1—N21.969 (3)C20—C211.372 (7)
Fe1—N2i1.969 (3)C21—C221.390 (6)
Fe2—O31.856 (3)F1—B11.360 (9)
Fe2—O3ii1.856 (3)F2—B11.371 (9)
Fe2—N31.963 (3)F3—B11.353 (9)
Fe2—N3ii1.963 (3)F4—B11.356 (9)
Fe2—N41.969 (3)F1'—B1'1.357 (9)
Fe2—N4ii1.969 (3)F2'—B1'1.357 (9)
O1—C61.414 (5)F3'—B1'1.361 (9)
O2—C61.375 (5)F4'—B1'1.359 (9)
O3—C171.413 (5)O2—H2o0.85 (1)
O4—C171.372 (5)O4—H4o0.85 (1)
N1—C11.330 (5)O1w—H1w10.85 (1)
N1—C51.345 (5)O1w—H1w20.85 (1)
N2—C111.336 (5)O2w—H2w10.85 (1)
N2—C71.340 (5)O2w—H2w20.85 (1)
N3—C161.337 (5)O3w—H3w10.85 (1)
N3—C121.339 (5)O3w—H3w20.85 (1)
N4—C221.331 (5)C1—H10.93
N4—C181.344 (5)C2—H20.93
C1—C21.381 (6)C3—H30.93
C2—C31.379 (7)C4—H40.93
C3—C41.377 (7)C8—H80.93
C4—C51.383 (6)C9—H90.93
C5—C61.534 (6)C10—H100.93
C6—C71.520 (6)C11—H110.93
C7—C81.373 (6)C12—H120.93
C8—C91.388 (7)C13—H130.93
C9—C101.375 (7)C14—H140.93
C10—C111.377 (6)C15—H150.93
C12—C131.383 (6)C19—H190.93
C13—C141.372 (7)C20—H200.93
C14—C151.376 (7)C21—H210.93
C15—C161.369 (6)C22—H220.93
O1—Fe1—O1i180C16—C15—C14117.9 (4)
O1—Fe1—N182.6 (1)N3—C16—C15122.2 (4)
O1—Fe1—N1i97.4 (1)N3—C16—C17109.6 (3)
O1—Fe1—N282.7 (1)C15—C16—C17128.1 (4)
O1—Fe1—N2i97.3 (1)O4—C17—O3114.8 (3)
O1i—Fe1—N197.4 (1)O4—C17—C18109.9 (3)
O1i—Fe1—N1i82.6 (1)O3—C17—C18106.2 (3)
O1i—Fe1—N297.3 (1)O4—C17—C16114.9 (3)
O1i—Fe1—N2i82.7 (1)O3—C17—C16105.0 (3)
N1i—Fe1—N1180C18—C17—C16105.2 (3)
N1—Fe1—N286.3 (1)N4—C18—C19121.9 (4)
N1—Fe1—N2i93.7 (1)N4—C18—C17110.2 (3)
N1i—Fe1—N2i86.3 (1)C19—C18—C17127.9 (4)
N1i—Fe1—N293.7 (1)C20—C19—C18118.5 (5)
N2—Fe1—N2i180C21—C20—C19119.4 (5)
O3—Fe2—O3ii180C20—C21—C22119.9 (5)
O3—Fe2—N382.7 (1)N4—C22—C21120.2 (4)
O3—Fe2—N3ii97.3 (1)F3—B1—F4111.1 (9)
O3—Fe2—N482.6 (1)F3—B1—F1110.8 (8)
O3—Fe2—N4ii97.4 (1)F4—B1—F1111.6 (8)
O3ii—Fe2—N397.3 (1)F3—B1—F2109.2 (8)
O3ii—Fe2—N3ii82.7 (1)F4—B1—F2105.7 (8)
O3ii—Fe2—N497.4 (1)F1—B1—F2108.4 (8)
O3ii—Fe2—N4ii82.6 (1)F2'—B1'—F4'106.7 (8)
N3—Fe2—N3ii180F2'—B1'—F3'112.7 (9)
N3—Fe2—N486.1 (1)F4'—B1'—F3'108.4 (8)
N3—Fe2—N4ii93.9 (1)F2'—B1'—F1'109.8 (9)
N3ii—Fe2—N493.9 (1)F4'—B1'—F1'107.3 (8)
N3ii—Fe2—N4ii86.1 (1)F3'—B1'—F1'111.7 (8)
N4—Fe2—N4ii180C6—O2—H2o107 (4)
C6—O1—Fe1103.4 (2)C17—O4—H4o113 (4)
C17—O3—Fe2103.3 (2)H1w1—O1w—H1w2109 (2)
C1—N1—C5120.0 (4)H2w1—O2w—H2w2109 (2)
C1—N1—Fe1130.0 (3)H3w1—O3w—H3w2110 (2)
C5—N1—Fe1110.0 (3)N1—C1—H1119.7
C11—N2—C7120.1 (4)C2—C1—H1119.7
C11—N2—Fe1129.7 (3)C1—C2—H2120.0
C7—N2—Fe1110.3 (3)C3—C2—H2120.0
C16—N3—C12120.3 (3)C4—C3—H3120.4
C16—N3—Fe2110.6 (2)C2—C3—H3120.4
C12—N3—Fe2129.1 (3)C3—C4—H4120.9
C22—N4—C18120.2 (4)C5—C4—H4120.9
C22—N4—Fe2129.8 (3)C7—C8—H8120.9
C18—N4—Fe2110.0 (3)C9—C8—H8120.9
N1—C1—C2120.6 (4)C10—C9—H9120.5
C1—C2—C3120.0 (4)C8—C9—H9120.5
C4—C3—C2119.2 (4)C11—C10—H10120.0
C3—C4—C5118.2 (4)C9—C10—H10120.0
N1—C5—C4122.0 (4)N2—C11—H11119.8
N1—C5—C6110.2 (3)C10—C11—H11119.8
C4—C5—C6127.7 (4)N3—C12—H12119.9
O2—C6—O1114.4 (3)C13—C12—H12119.9
O2—C6—C7110.7 (3)C14—C13—H13120.4
O1—C6—C7106.3 (3)C12—C13—H13120.4
O2—C6—C5115.1 (3)C15—C14—H14119.9
O1—C6—C5104.8 (3)C13—C14—H14119.9
C7—C6—C5104.7 (3)C16—C15—H15121.1
N2—C7—C8122.1 (4)C14—C15—H15121.1
N2—C7—C6110.2 (3)C20—C19—H19120.8
C8—C7—C6127.6 (4)C18—C19—H19120.8
C7—C8—C9118.2 (4)C21—C20—H20120.3
C10—C9—C8119.0 (4)C19—C20—H20120.3
C11—C10—C9120.1 (4)C20—C21—H21120.1
N2—C11—C10120.4 (4)C22—C21—H21120.1
N3—C12—C13120.1 (4)N4—C22—H22119.9
C14—C13—C12119.2 (4)C21—C22—H22119.9
C15—C14—C13120.3 (4)
N1i—Fe1—O1—C6135.6 (2)C4—C5—C6—O1144.2 (4)
N1—Fe1—O1—C644.4 (2)N1—C5—C6—C772.4 (4)
N2i—Fe1—O1—C6137.2 (2)C4—C5—C6—C7104.1 (5)
N2—Fe1—O1—C642.8 (2)C11—N2—C7—C80.2 (6)
N3—Fe2—O3—C1743.5 (2)Fe1—N2—C7—C8179.6 (3)
N3ii—Fe2—O3—C17136.5 (2)C11—N2—C7—C6176.5 (3)
N4ii—Fe2—O3—C17136.5 (2)Fe1—N2—C7—C63.7 (4)
N4—Fe2—O3—C1743.5 (2)O2—C6—C7—N2162.9 (3)
O1—Fe1—N1—C1155.4 (4)O1—C6—C7—N238.2 (4)
O1i—Fe1—N1—C124.6 (4)C5—C6—C7—N272.4 (4)
N2i—Fe1—N1—C158.6 (4)O2—C6—C7—C820.6 (6)
N2—Fe1—N1—C1121.4 (4)O1—C6—C7—C8145.3 (4)
O1—Fe1—N1—C522.6 (3)C5—C6—C7—C8104.1 (5)
O1i—Fe1—N1—C5157.4 (3)N2—C7—C8—C90.7 (6)
N2i—Fe1—N1—C5119.5 (3)C6—C7—C8—C9175.4 (4)
N2—Fe1—N1—C560.5 (3)C7—C8—C9—C100.3 (7)
O1—Fe1—N2—C11157.5 (4)C8—C9—C10—C110.6 (7)
O1i—Fe1—N2—C1122.5 (4)C7—N2—C11—C100.8 (6)
N1i—Fe1—N2—C1160.5 (3)Fe1—N2—C11—C10179.5 (3)
N1—Fe1—N2—C11119.5 (3)C9—C10—C11—N21.2 (7)
O1—Fe1—N2—C722.2 (3)C16—N3—C12—C130.3 (6)
O1i—Fe1—N2—C7157.8 (3)Fe2—N3—C12—C13178.5 (3)
N1i—Fe1—N2—C7119.2 (3)N3—C12—C13—C142.5 (8)
N1—Fe1—N2—C760.8 (3)C12—C13—C14—C153.3 (8)
O3ii—Fe2—N3—C16158.9 (3)C13—C14—C15—C161.9 (8)
O3—Fe2—N3—C1621.1 (3)C12—N3—C16—C151.1 (6)
N4ii—Fe2—N3—C16118.1 (3)Fe2—N3—C16—C15177.3 (4)
N4—Fe2—N3—C1661.9 (3)C12—N3—C16—C17175.6 (4)
O3ii—Fe2—N3—C1222.8 (4)Fe2—N3—C16—C175.9 (4)
O3—Fe2—N3—C12157.2 (4)C14—C15—C16—N30.4 (7)
N4ii—Fe2—N3—C1260.2 (4)C14—C15—C16—C17175.8 (4)
N4—Fe2—N3—C12119.8 (4)Fe2—O3—C17—O4176.7 (3)
O3ii—Fe2—N4—C2223.5 (4)Fe2—O3—C17—C1855.0 (3)
O3—Fe2—N4—C22156.5 (4)Fe2—O3—C17—C1656.1 (3)
N3—Fe2—N4—C22120.4 (4)N3—C16—C17—O4167.8 (3)
N3ii—Fe2—N4—C2259.6 (4)C15—C16—C17—O415.7 (6)
O3ii—Fe2—N4—C18156.8 (3)N3—C16—C17—O340.6 (4)
O3—Fe2—N4—C1823.2 (3)C15—C16—C17—O3142.9 (4)
N3—Fe2—N4—C1859.9 (3)N3—C16—C17—C1871.2 (4)
N3ii—Fe2—N4—C18120.1 (3)C15—C16—C17—C18105.3 (5)
C5—N1—C1—C20.5 (6)C22—N4—C18—C190.2 (6)
Fe1—N1—C1—C2178.4 (3)Fe2—N4—C18—C19179.9 (3)
N1—C1—C2—C30.4 (7)C22—N4—C18—C17177.5 (3)
C1—C2—C3—C40.7 (7)Fe2—N4—C18—C172.8 (4)
C2—C3—C4—C51.1 (7)O4—C17—C18—N4162.5 (3)
C1—N1—C5—C40.8 (6)O3—C17—C18—N437.8 (4)
Fe1—N1—C5—C4179.1 (3)C16—C17—C18—N473.2 (4)
C1—N1—C5—C6177.6 (3)O4—C17—C18—C1920.4 (6)
Fe1—N1—C5—C64.1 (4)O3—C17—C18—C19145.1 (4)
C3—C4—C5—N11.1 (6)C16—C17—C18—C19103.9 (5)
C3—C4—C5—C6177.3 (4)N4—C18—C19—C201.0 (7)
Fe1—O1—C6—O2177.1 (3)C17—C18—C19—C20177.8 (4)
Fe1—O1—C6—C754.6 (3)C18—C19—C20—C210.4 (7)
Fe1—O1—C6—C555.9 (3)C19—C20—C21—C220.9 (7)
N1—C5—C6—O2165.8 (3)C18—N4—C22—C211.1 (6)
C4—C5—C6—O217.7 (6)Fe2—N4—C22—C21178.5 (3)
N1—C5—C6—O139.3 (4)C20—C21—C22—N41.6 (7)
Symmetry codes: (i) x+1, y+1, z+1; (ii) x+1, y, z.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O2—H2o···O3w0.85 (1)1.86 (1)2.708 (5)178 (5)
O4—H4o···O1wiii0.85 (1)1.77 (1)2.614 (5)174 (5)
O1w—H1w1···O10.85 (1)1.84 (2)2.676 (4)167 (6)
O1w—H1w2···F10.85 (1)2.03 (1)2.881 (9)177 (6)
O1w—H1w2···F20.85 (1)2.22 (5)2.92 (1)139 (6)
O2w—H2w1···O30.85 (1)1.89 (2)2.727 (5)165 (6)
O2w—H2w2···F2iii0.85 (1)2.07 (4)2.84 (1)150 (6)
O2w—H2w2···F3iii0.85 (1)2.09 (2)2.94 (1)175 (7)
O3w—H3w1···F10.85 (1)2.18 (3)2.964 (9)154 (5)
O3w—H3w1···F10.85 (1)2.28 (4)3.06 (2)153 (7)
O3w—H3w2···O2w0.85 (1)1.96 (1)2.795 (6)171 (6)
Symmetry code: (iii) x, y1, z.
 

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