Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802017798/om6111sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536802017798/om6111Isup2.hkl |
CCDC reference: 200717
Key indicators
- Single-crystal X-ray study
- T = 153 K
- Mean (C-C) = 0.003 Å
- R factor = 0.042
- wR factor = 0.108
- Data-to-parameter ratio = 14.7
checkCIF results
No syntax errors found ADDSYM reports no extra symmetry
Alert Level B:
REFLT_03 From the CIF: _diffrn_reflns_theta_max 28.30 From the CIF: _reflns_number_total 5174 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 5777 Completeness (_total/calc) 89.56% Alert B: < 90% complete (theta max?)
Author response: Data on several crystals were attempted since many diffracted poorly. Other labs were given crystals and one data set was collected on a supercell and refined to only 20%... the reason turned out to be possible twinning (horrible E2-1 stats). Needless to say, we tried to get higher resolution and stopped barely below 90.00 (Its 89.56%! Please round up! |
General Notes
ABSTM_02 When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 0.925 Tmax scaled 0.925 Tmin scaled 0.831
0 Alert Level A = Potentially serious problem
1 Alert Level B = Potential problem
0 Alert Level C = Please check
Data collection: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1997); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: SHELXTL (Bruker, 1997).
[Fe(C11H10N2O2)2]NO3·2H2O | F(000) = 566 |
Mr = 556.30 | Dx = 1.579 Mg m−3 |
Triclinic, P1 | Melting point: not measured K |
a = 8.7813 (10) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 8.8586 (10) Å | Cell parameters from 7293 reflections |
c = 16.1136 (18) Å | θ = 2.4–28.2° |
α = 103.703 (2)° | µ = 0.71 mm−1 |
β = 105.009 (2)° | T = 153 K |
γ = 94.870 (2)° | Parallelepiped, orange–yellow |
V = 1161.9 (2) Å3 | 0.35 × 0.13 × 0.11 mm |
Z = 2 |
Bruker SMART APEX CCD diffractometer | 5174 independent reflections |
Radiation source: fine-focus sealed tube | 4609 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.035 |
ω scans | θmax = 28.3°, θmin = 2.4° |
Absorption correction: multi-scan (SADABS, Bruker, 1997) | h = −11→11 |
Tmin = 0.899, Tmax = 1.000 | k = −11→11 |
9820 measured reflections | l = −20→20 |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.042 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.108 | H atoms treated by a mixture of independent and constrained refinement |
S = 1.02 | w = 1/[σ2(Fo2) + (0.0557P)2 + 0.7918P] where P = (Fo2 + 2Fc2)/3 |
5174 reflections | (Δ/σ)max = 0.041 |
353 parameters | Δρmax = 0.64 e Å−3 |
0 restraints | Δρmin = −0.36 e Å−3 |
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. |
x | y | z | Uiso*/Ueq | ||
Fe1 | 0.0000 | 0.5000 | 0.0000 | 0.01265 (11) | |
O1 | 0.21972 (17) | 0.55349 (17) | 0.02537 (10) | 0.0163 (3) | |
C6 | 0.2350 (2) | 0.6899 (2) | −0.00505 (14) | 0.0152 (4) | |
O2 | 0.38930 (17) | 0.75839 (18) | 0.00981 (10) | 0.0190 (3) | |
H2A | 0.4320 | 0.7010 | −0.0242 | 0.029* | |
N1 | 0.0129 (2) | 0.7257 (2) | 0.04898 (11) | 0.0154 (4) | |
C1 | −0.0814 (3) | 0.8030 (3) | 0.09190 (15) | 0.0204 (4) | |
H1A | −0.1778 | 0.7477 | 0.0934 | 0.024* | |
C2 | −0.0399 (3) | 0.9619 (3) | 0.13390 (16) | 0.0254 (5) | |
H2B | −0.1067 | 1.0155 | 0.1648 | 0.030* | |
C3 | 0.0992 (3) | 1.0424 (3) | 0.13077 (16) | 0.0251 (5) | |
H3A | 0.1294 | 1.1516 | 0.1599 | 0.030* | |
C4 | 0.1952 (3) | 0.9626 (3) | 0.08458 (15) | 0.0211 (5) | |
H4A | 0.2905 | 1.0160 | 0.0806 | 0.025* | |
C5 | 0.1476 (2) | 0.8040 (2) | 0.04484 (14) | 0.0156 (4) | |
N2 | 0.0005 (2) | 0.5440 (2) | −0.11285 (11) | 0.0142 (3) | |
C7 | 0.1356 (2) | 0.6381 (2) | −0.10328 (14) | 0.0151 (4) | |
C8 | 0.1721 (3) | 0.6746 (3) | −0.17544 (15) | 0.0179 (4) | |
H8A | 0.2685 | 0.7407 | −0.1678 | 0.022* | |
C9 | 0.0641 (3) | 0.6123 (3) | −0.25912 (15) | 0.0205 (5) | |
H9A | 0.0862 | 0.6345 | −0.3101 | 0.025* | |
C10 | −0.0762 (3) | 0.5175 (3) | −0.26814 (15) | 0.0209 (5) | |
H10A | −0.1516 | 0.4750 | −0.3252 | 0.025* | |
C11 | −0.1055 (3) | 0.4851 (3) | −0.19330 (14) | 0.0178 (4) | |
H11A | −0.2017 | 0.4205 | −0.1991 | 0.021* | |
Fe2 | 0.0000 | 0.0000 | 0.5000 | 0.01261 (11) | |
O3 | 0.01782 (17) | −0.18958 (17) | 0.53020 (10) | 0.0153 (3) | |
C17 | 0.1848 (2) | −0.1809 (2) | 0.56511 (14) | 0.0148 (4) | |
O4 | 0.23057 (18) | −0.30616 (18) | 0.59671 (10) | 0.0187 (3) | |
H4B | 0.2187 | −0.3854 | 0.5536 | 0.028* | |
N3 | 0.1606 (2) | 0.0853 (2) | 0.61532 (12) | 0.0152 (4) | |
C12 | 0.1935 (3) | 0.2305 (3) | 0.66982 (15) | 0.0196 (4) | |
H12A | 0.1406 | 0.3111 | 0.6511 | 0.024* | |
C13 | 0.3038 (3) | 0.2657 (3) | 0.75346 (15) | 0.0230 (5) | |
H13A | 0.3269 | 0.3696 | 0.7917 | 0.028* | |
C14 | 0.3794 (3) | 0.1474 (3) | 0.78026 (15) | 0.0227 (5) | |
H14A | 0.4531 | 0.1690 | 0.8379 | 0.027* | |
C15 | 0.3476 (3) | −0.0033 (3) | 0.72266 (14) | 0.0193 (4) | |
H15A | 0.4001 | −0.0856 | 0.7395 | 0.023* | |
C16 | 0.2372 (2) | −0.0294 (2) | 0.64029 (14) | 0.0152 (4) | |
N4 | 0.1748 (2) | −0.0549 (2) | 0.45089 (11) | 0.0144 (3) | |
C18 | 0.2547 (2) | −0.1530 (2) | 0.49140 (14) | 0.0143 (4) | |
C19 | 0.3799 (2) | −0.2144 (2) | 0.46627 (15) | 0.0173 (4) | |
H19A | 0.4366 | −0.2817 | 0.4964 | 0.021* | |
C20 | 0.4208 (3) | −0.1750 (3) | 0.39562 (15) | 0.0201 (5) | |
H20A | 0.5053 | −0.2170 | 0.3759 | 0.024* | |
C21 | 0.3379 (3) | −0.0743 (3) | 0.35396 (15) | 0.0210 (5) | |
H21A | 0.3650 | −0.0465 | 0.3055 | 0.025* | |
C22 | 0.2155 (3) | −0.0147 (3) | 0.38364 (14) | 0.0181 (4) | |
H22A | 0.1594 | 0.0558 | 0.3559 | 0.022* | |
N5 | 0.4219 (2) | 0.3514 (2) | 0.29685 (14) | 0.0235 (4) | |
O5 | 0.4654 (3) | 0.4937 (2) | 0.32015 (15) | 0.0437 (5) | |
O6 | 0.3647 (2) | 0.2817 (2) | 0.34301 (13) | 0.0376 (5) | |
O7 | 0.4314 (2) | 0.2714 (2) | 0.22236 (12) | 0.0328 (4) | |
O8 | 0.5282 (2) | 0.5852 (2) | −0.09369 (13) | 0.0288 (4) | |
H8B | 0.551 (4) | 0.620 (4) | −0.128 (2) | 0.035 (9)* | |
H8C | 0.608 (4) | 0.540 (4) | −0.073 (2) | 0.042 (9)* | |
O9 | 0.2008 (2) | −0.5686 (2) | 0.46872 (13) | 0.0304 (4) | |
H9B | 0.261 (4) | −0.609 (4) | 0.440 (2) | 0.039 (9)* | |
H9C | 0.141 (4) | −0.642 (4) | 0.472 (2) | 0.040 (9)* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Fe1 | 0.0152 (2) | 0.0130 (2) | 0.0105 (2) | 0.00328 (15) | 0.00487 (16) | 0.00282 (16) |
O1 | 0.0176 (7) | 0.0187 (8) | 0.0142 (7) | 0.0049 (6) | 0.0053 (6) | 0.0057 (6) |
C6 | 0.0161 (10) | 0.0152 (10) | 0.0139 (10) | 0.0015 (8) | 0.0049 (8) | 0.0030 (8) |
O2 | 0.0169 (7) | 0.0202 (8) | 0.0183 (8) | 0.0005 (6) | 0.0063 (6) | 0.0016 (6) |
N1 | 0.0190 (9) | 0.0149 (9) | 0.0122 (8) | 0.0033 (7) | 0.0051 (7) | 0.0030 (7) |
C1 | 0.0226 (11) | 0.0216 (11) | 0.0222 (11) | 0.0083 (9) | 0.0125 (9) | 0.0075 (9) |
C2 | 0.0309 (13) | 0.0224 (12) | 0.0265 (12) | 0.0110 (10) | 0.0148 (10) | 0.0038 (10) |
C3 | 0.0320 (13) | 0.0146 (11) | 0.0250 (12) | 0.0036 (9) | 0.0076 (10) | −0.0010 (9) |
C4 | 0.0228 (11) | 0.0180 (11) | 0.0207 (11) | 0.0011 (8) | 0.0057 (9) | 0.0033 (9) |
C5 | 0.0178 (10) | 0.0176 (10) | 0.0126 (10) | 0.0039 (8) | 0.0048 (8) | 0.0058 (8) |
N2 | 0.0190 (9) | 0.0137 (8) | 0.0108 (8) | 0.0039 (7) | 0.0052 (7) | 0.0034 (7) |
C7 | 0.0183 (10) | 0.0140 (10) | 0.0146 (10) | 0.0052 (8) | 0.0068 (8) | 0.0033 (8) |
C8 | 0.0207 (10) | 0.0171 (10) | 0.0203 (11) | 0.0060 (8) | 0.0103 (9) | 0.0074 (9) |
C9 | 0.0291 (12) | 0.0214 (11) | 0.0157 (10) | 0.0096 (9) | 0.0105 (9) | 0.0077 (9) |
C10 | 0.0272 (12) | 0.0222 (11) | 0.0137 (10) | 0.0077 (9) | 0.0047 (9) | 0.0057 (9) |
C11 | 0.0196 (10) | 0.0182 (10) | 0.0150 (10) | 0.0032 (8) | 0.0046 (8) | 0.0037 (8) |
Fe2 | 0.0132 (2) | 0.0125 (2) | 0.0123 (2) | 0.00184 (15) | 0.00522 (16) | 0.00204 (16) |
O3 | 0.0144 (7) | 0.0159 (7) | 0.0173 (7) | 0.0029 (6) | 0.0063 (6) | 0.0051 (6) |
C17 | 0.0151 (10) | 0.0146 (10) | 0.0157 (10) | 0.0029 (8) | 0.0056 (8) | 0.0043 (8) |
O4 | 0.0238 (8) | 0.0161 (7) | 0.0186 (8) | 0.0057 (6) | 0.0082 (6) | 0.0062 (6) |
N3 | 0.0139 (8) | 0.0172 (9) | 0.0149 (9) | 0.0018 (7) | 0.0062 (7) | 0.0028 (7) |
C12 | 0.0186 (10) | 0.0193 (11) | 0.0215 (11) | 0.0025 (8) | 0.0102 (9) | 0.0019 (9) |
C13 | 0.0237 (11) | 0.0212 (11) | 0.0192 (11) | −0.0019 (9) | 0.0088 (9) | −0.0045 (9) |
C14 | 0.0171 (10) | 0.0325 (13) | 0.0144 (10) | −0.0001 (9) | 0.0032 (8) | 0.0016 (9) |
C15 | 0.0177 (10) | 0.0256 (12) | 0.0174 (10) | 0.0042 (9) | 0.0079 (9) | 0.0075 (9) |
C16 | 0.0144 (9) | 0.0191 (10) | 0.0147 (10) | 0.0030 (8) | 0.0079 (8) | 0.0048 (8) |
N4 | 0.0155 (8) | 0.0125 (8) | 0.0137 (8) | 0.0001 (6) | 0.0049 (7) | 0.0005 (7) |
C18 | 0.0150 (9) | 0.0121 (9) | 0.0133 (10) | −0.0007 (7) | 0.0038 (8) | 0.0002 (8) |
C19 | 0.0168 (10) | 0.0140 (10) | 0.0201 (11) | 0.0027 (8) | 0.0063 (8) | 0.0016 (8) |
C20 | 0.0175 (10) | 0.0189 (11) | 0.0237 (11) | 0.0022 (8) | 0.0108 (9) | 0.0003 (9) |
C21 | 0.0237 (11) | 0.0225 (11) | 0.0191 (11) | 0.0011 (9) | 0.0110 (9) | 0.0052 (9) |
C22 | 0.0193 (10) | 0.0181 (10) | 0.0179 (10) | 0.0017 (8) | 0.0069 (8) | 0.0058 (9) |
N5 | 0.0241 (10) | 0.0217 (10) | 0.0264 (10) | 0.0069 (8) | 0.0078 (8) | 0.0077 (8) |
O5 | 0.0525 (13) | 0.0184 (9) | 0.0577 (14) | 0.0020 (8) | 0.0184 (11) | 0.0041 (9) |
O6 | 0.0452 (11) | 0.0375 (11) | 0.0421 (11) | 0.0104 (9) | 0.0231 (10) | 0.0203 (9) |
O7 | 0.0396 (10) | 0.0306 (10) | 0.0269 (9) | 0.0080 (8) | 0.0098 (8) | 0.0037 (8) |
O8 | 0.0291 (10) | 0.0402 (11) | 0.0240 (9) | 0.0189 (8) | 0.0112 (8) | 0.0129 (8) |
O9 | 0.0385 (11) | 0.0208 (9) | 0.0306 (10) | −0.0069 (8) | 0.0176 (9) | −0.0002 (8) |
Fe1—O1i | 1.8598 (15) | Fe2—N3ii | 1.9517 (18) |
Fe1—O1 | 1.8598 (15) | Fe2—N3 | 1.9517 (18) |
Fe1—N2 | 1.9491 (17) | O3—C17 | 1.416 (2) |
Fe1—N2i | 1.9491 (17) | C17—O4 | 1.374 (2) |
Fe1—N1i | 1.9499 (17) | C17—C16 | 1.523 (3) |
Fe1—N1 | 1.9499 (17) | C17—C18 | 1.530 (3) |
O1—C6 | 1.417 (2) | O4—H4B | 0.8400 |
C6—O2 | 1.373 (2) | N3—C12 | 1.334 (3) |
C6—C5 | 1.524 (3) | N3—C16 | 1.347 (3) |
C6—C7 | 1.533 (3) | C12—C13 | 1.388 (3) |
O2—H2A | 0.8400 | C12—H12A | 0.9500 |
N1—C1 | 1.342 (3) | C13—C14 | 1.382 (3) |
N1—C5 | 1.345 (3) | C13—H13A | 0.9500 |
C1—C2 | 1.381 (3) | C14—C15 | 1.392 (3) |
C1—H1A | 0.9500 | C14—H14A | 0.9500 |
C2—C3 | 1.380 (3) | C15—C16 | 1.380 (3) |
C2—H2B | 0.9500 | C15—H15A | 0.9500 |
C3—C4 | 1.393 (3) | N4—C22 | 1.338 (3) |
C3—H3A | 0.9500 | N4—C18 | 1.346 (3) |
C4—C5 | 1.376 (3) | C18—C19 | 1.377 (3) |
C4—H4A | 0.9500 | C19—C20 | 1.387 (3) |
N2—C11 | 1.338 (3) | C19—H19A | 0.9500 |
N2—C7 | 1.342 (3) | C20—C21 | 1.385 (3) |
C7—C8 | 1.383 (3) | C20—H20A | 0.9500 |
C8—C9 | 1.385 (3) | C21—C22 | 1.381 (3) |
C8—H8A | 0.9500 | C21—H21A | 0.9500 |
C9—C10 | 1.385 (3) | C22—H22A | 0.9500 |
C9—H9A | 0.9500 | N5—O5 | 1.223 (3) |
C10—C11 | 1.384 (3) | N5—O6 | 1.243 (3) |
C10—H10A | 0.9500 | N5—O7 | 1.269 (3) |
C11—H11A | 0.9500 | O8—H8B | 0.75 (3) |
Fe2—O3ii | 1.8639 (14) | O8—H8C | 0.87 (4) |
Fe2—O3 | 1.8639 (14) | O9—H9B | 0.84 (3) |
Fe2—N4 | 1.9470 (17) | O9—H9C | 0.82 (3) |
Fe2—N4ii | 1.9470 (17) | ||
O1i—Fe1—O1 | 180.00 (3) | O3ii—Fe2—N4ii | 82.45 (7) |
O1i—Fe1—N2 | 97.30 (7) | O3—Fe2—N4ii | 97.55 (7) |
O1—Fe1—N2 | 82.70 (7) | N4—Fe2—N4ii | 180.000 (1) |
O1i—Fe1—N2i | 82.70 (7) | O3ii—Fe2—N3ii | 82.95 (7) |
O1—Fe1—N2i | 97.30 (7) | O3—Fe2—N3ii | 97.05 (7) |
N2—Fe1—N2i | 180.00 (9) | N4—Fe2—N3ii | 92.90 (7) |
O1i—Fe1—N1i | 82.59 (7) | N4ii—Fe2—N3ii | 87.10 (7) |
O1—Fe1—N1i | 97.41 (7) | O3ii—Fe2—N3 | 97.05 (7) |
N2—Fe1—N1i | 92.74 (7) | O3—Fe2—N3 | 82.95 (7) |
N2i—Fe1—N1i | 87.26 (7) | N4—Fe2—N3 | 87.10 (7) |
O1i—Fe1—N1 | 97.41 (7) | N4ii—Fe2—N3 | 92.90 (7) |
O1—Fe1—N1 | 82.59 (7) | N3ii—Fe2—N3 | 180.0 |
N2—Fe1—N1 | 87.26 (7) | C17—O3—Fe2 | 102.92 (11) |
N2i—Fe1—N1 | 92.74 (7) | O4—C17—O3 | 114.71 (16) |
N1i—Fe1—N1 | 180.00 (11) | O4—C17—C16 | 110.15 (17) |
C6—O1—Fe1 | 103.10 (11) | O3—C17—C16 | 105.08 (16) |
O2—C6—O1 | 114.85 (17) | O4—C17—C18 | 114.79 (16) |
O2—C6—C5 | 110.09 (17) | O3—C17—C18 | 105.16 (16) |
O1—C6—C5 | 104.85 (16) | C16—C17—C18 | 106.15 (16) |
O2—C6—C7 | 114.71 (17) | C17—O4—H4B | 109.5 |
O1—C6—C7 | 104.45 (16) | C12—N3—C16 | 120.12 (19) |
C5—C6—C7 | 107.13 (16) | C12—N3—Fe2 | 129.47 (15) |
C6—O2—H2A | 109.5 | C16—N3—Fe2 | 110.30 (14) |
C1—N1—C5 | 119.93 (19) | N3—C12—C13 | 121.0 (2) |
C1—N1—Fe1 | 129.03 (15) | N3—C12—H12A | 119.5 |
C5—N1—Fe1 | 110.59 (14) | C13—C12—H12A | 119.5 |
N1—C1—C2 | 120.7 (2) | C14—C13—C12 | 119.0 (2) |
N1—C1—H1A | 119.6 | C14—C13—H13A | 120.5 |
C2—C1—H1A | 119.6 | C12—C13—H13A | 120.5 |
C3—C2—C1 | 119.6 (2) | C13—C14—C15 | 120.0 (2) |
C3—C2—H2B | 120.2 | C13—C14—H14A | 120.0 |
C1—C2—H2B | 120.2 | C15—C14—H14A | 120.0 |
C2—C3—C4 | 119.6 (2) | C16—C15—C14 | 117.8 (2) |
C2—C3—H3A | 120.2 | C16—C15—H15A | 121.1 |
C4—C3—H3A | 120.2 | C14—C15—H15A | 121.1 |
C5—C4—C3 | 117.9 (2) | N3—C16—C15 | 122.1 (2) |
C5—C4—H4A | 121.0 | N3—C16—C17 | 109.93 (17) |
C3—C4—H4A | 121.0 | C15—C16—C17 | 127.97 (19) |
N1—C5—C4 | 122.26 (19) | C22—N4—C18 | 120.05 (18) |
N1—C5—C6 | 109.77 (18) | C22—N4—Fe2 | 129.24 (15) |
C4—C5—C6 | 127.92 (19) | C18—N4—Fe2 | 110.63 (13) |
C11—N2—C7 | 120.44 (18) | N4—C18—C19 | 122.02 (19) |
C11—N2—Fe1 | 128.93 (15) | N4—C18—C17 | 109.84 (17) |
C7—N2—Fe1 | 110.43 (14) | C19—C18—C17 | 128.14 (19) |
N2—C7—C8 | 121.75 (19) | C18—C19—C20 | 118.1 (2) |
N2—C7—C6 | 110.01 (17) | C18—C19—H19A | 121.0 |
C8—C7—C6 | 128.23 (19) | C20—C19—H19A | 121.0 |
C7—C8—C9 | 118.2 (2) | C21—C20—C19 | 119.72 (19) |
C7—C8—H8A | 120.9 | C21—C20—H20A | 120.1 |
C9—C8—H8A | 120.9 | C19—C20—H20A | 120.1 |
C8—C9—C10 | 119.6 (2) | C22—C21—C20 | 119.2 (2) |
C8—C9—H9A | 120.2 | C22—C21—H21A | 120.4 |
C10—C9—H9A | 120.2 | C20—C21—H21A | 120.4 |
C11—C10—C9 | 119.3 (2) | N4—C22—C21 | 120.9 (2) |
C11—C10—H10A | 120.3 | N4—C22—H22A | 119.5 |
C9—C10—H10A | 120.3 | C21—C22—H22A | 119.5 |
N2—C11—C10 | 120.6 (2) | O5—N5—O6 | 122.2 (2) |
N2—C11—H11A | 119.7 | O5—N5—O7 | 119.6 (2) |
C10—C11—H11A | 119.7 | O6—N5—O7 | 118.2 (2) |
O3ii—Fe2—O3 | 180.0 | H8B—O8—H8C | 106 (3) |
O3ii—Fe2—N4 | 97.55 (7) | H9B—O9—H9C | 106 (3) |
O3—Fe2—N4 | 82.45 (7) |
Symmetry codes: (i) −x, −y+1, −z; (ii) −x, −y, −z+1. |
D—H···A | D—H | H···A | D···A | D—H···A |
O2—H2A···O8 | 0.84 | 1.76 | 2.604 (2) | 178 |
O4—H4B···O9 | 0.84 | 1.82 | 2.660 (2) | 174 |
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