Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806004636/hg2003sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806004636/hg2003Isup2.hkl |
CCDC reference: 601793
Data collection: CAD-4 EXPRESS (Enraf–Nonius, 1994); cell refinement: SET4 (Boer et al., 1984); data reduction: MolEN (Nonius, 1990); program(s) used to solve structure: SHELXS86 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP (Siemens, 1990); software used to prepare material for publication: XP.
[Fe2(C26H26N4O4)O]·1.5H2O | F(000) = 4448 |
Mr = 1071.72 | Dx = 1.385 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -C 2yc | Cell parameters from 25 reflections |
a = 27.322 (6) Å | θ = 20.1–27.8° |
b = 13.494 (4) Å | µ = 0.63 mm−1 |
c = 29.838 (5) Å | T = 213 K |
β = 111.26 (2)° | Cube, red |
V = 10252 (4) Å3 | 0.6 × 0.4 × 0.3 mm |
Z = 8 |
Enraf–Nonius CAD-4 diffractometer | 6718 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.024 |
Graphite monochromator | θmax = 25.0°, θmin = 2.5° |
ω/2θ scans | h = 0→32 |
Absorption correction: ψ scan (North et al., 1968) | k = −16→0 |
Tmin = 0.776, Tmax = 0.830 | l = −35→33 |
9161 measured reflections | 3 standard reflections every 600 min |
8963 independent reflections | intensity decay: 3.6% |
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)] = 0.047 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.131 | H-atom parameters constrained |
S = 1.09 | w = 1/[σ2(Fo2) + (0.0507P)2 + 35.0302P] where P = (Fo2 + 2Fc2)/3 |
8963 reflections | (Δ/σ)max = 0.004 |
681 parameters | Δρmax = 0.74 e Å−3 |
0 restraints | Δρmin = −0.52 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 | Occ. (<1) | |
Fe1 | 0.455878 (18) | 0.11981 (4) | 0.363464 (18) | 0.02613 (14) | |
Fe2 | 0.345151 (18) | 0.04404 (4) | 0.282503 (17) | 0.02348 (13) | |
O1 | 0.40880 (9) | 0.10002 (18) | 0.30446 (8) | 0.0287 (5) | |
N1 | 0.47942 (11) | −0.0180 (2) | 0.39148 (10) | 0.0299 (7) | |
C1 | 0.47211 (14) | −0.0668 (3) | 0.42675 (12) | 0.0320 (8) | |
C2 | 0.50456 (16) | −0.1576 (3) | 0.44782 (15) | 0.0418 (10) | |
H2A | 0.4858 | −0.2158 | 0.4323 | 0.050 (5)* | |
H2B | 0.5112 | −0.1609 | 0.4817 | 0.050 (5)* | |
H2C | 0.5373 | −0.1539 | 0.4429 | 0.050 (5)* | |
C3 | 0.43734 (14) | −0.0282 (3) | 0.44852 (12) | 0.0317 (8) | |
C4 | 0.42105 (16) | −0.0860 (3) | 0.48288 (14) | 0.0393 (9) | |
O2 | 0.40931 (14) | −0.0512 (2) | 0.51489 (11) | 0.0558 (8) | |
O3 | 0.41855 (12) | −0.1836 (2) | 0.47378 (10) | 0.0491 (8) | |
C5 | 0.4070 (2) | −0.2457 (4) | 0.50843 (19) | 0.0659 (15) | |
H5A | 0.3696 | −0.2462 | 0.5021 | 0.15 (2)* | |
H5B | 0.4253 | −0.2217 | 0.5409 | 0.15 (2)* | |
C6 | 0.4269 (8) | −0.3538 (9) | 0.5018 (5) | 0.060 (5)* | 0.46 (3) |
H6A | 0.4205 | −0.3985 | 0.5241 | 0.063 (12)* | 0.46 (3) |
H6B | 0.4639 | −0.3517 | 0.5077 | 0.063 (12)* | 0.46 (3) |
H6C | 0.4083 | −0.3763 | 0.4696 | 0.063 (12)* | 0.46 (3) |
C6X | 0.3989 (8) | −0.3424 (8) | 0.4914 (4) | 0.066 (4)* | 0.54 (3) |
H6D | 0.3681 | −0.3450 | 0.4625 | 0.063 (12)* | 0.54 (3) |
H6E | 0.3941 | −0.3848 | 0.5153 | 0.063 (12)* | 0.54 (3) |
H6F | 0.4288 | −0.3643 | 0.4845 | 0.063 (12)* | 0.54 (3) |
C7 | 0.41673 (13) | 0.0674 (3) | 0.44219 (13) | 0.0320 (8) | |
H7 | 0.3970 | 0.0845 | 0.4607 | 0.035 (7)* | |
N2 | 0.42203 (11) | 0.1358 (2) | 0.41314 (10) | 0.0298 (7) | |
C8 | 0.40418 (14) | 0.2339 (3) | 0.41391 (13) | 0.0323 (8) | |
C9 | 0.36520 (15) | 0.2631 (3) | 0.43082 (14) | 0.0413 (10) | |
H9 | 0.3481 | 0.2163 | 0.4428 | 0.044 (4)* | |
C10 | 0.35202 (17) | 0.3624 (3) | 0.42971 (16) | 0.0495 (11) | |
H10 | 0.3269 | 0.3828 | 0.4420 | 0.044 (4)* | |
C11 | 0.37628 (17) | 0.4312 (3) | 0.41032 (17) | 0.0515 (12) | |
H11 | 0.3669 | 0.4976 | 0.4093 | 0.044 (4)* | |
C12 | 0.41401 (16) | 0.4029 (3) | 0.39252 (16) | 0.0450 (10) | |
H12 | 0.4296 | 0.4498 | 0.3791 | 0.044 (4)* | |
C13 | 0.42877 (14) | 0.3046 (3) | 0.39460 (14) | 0.0344 (8) | |
N3 | 0.46826 (11) | 0.2654 (2) | 0.37936 (11) | 0.0310 (7) | |
C14 | 0.50674 (14) | 0.3208 (3) | 0.37633 (13) | 0.0339 (8) | |
H14 | 0.5040 | 0.3887 | 0.3802 | 0.035 (7)* | |
C15 | 0.55094 (14) | 0.2887 (3) | 0.36793 (13) | 0.0337 (8) | |
C16 | 0.58724 (18) | 0.3652 (3) | 0.36345 (18) | 0.0528 (12) | |
O4 | 0.57978 (16) | 0.4520 (3) | 0.38086 (18) | 0.0863 (13) | |
O5 | 0.62041 (15) | 0.3554 (3) | 0.34659 (17) | 0.0843 (13) | |
C17 | 0.6168 (7) | 0.5338 (13) | 0.3897 (7) | 0.064 (4)* | 0.33 |
H17A | 0.6519 | 0.5063 | 0.3989 | 0.055 (13)* | 0.33 |
H17B | 0.6096 | 0.5693 | 0.3598 | 0.055 (13)* | 0.33 |
C18 | 0.6166 (18) | 0.600 (3) | 0.4239 (14) | 0.20 (2)* | 0.33 |
H18A | 0.5818 | 0.6259 | 0.4162 | 0.15 (3)* | 0.33 |
H18B | 0.6403 | 0.6535 | 0.4249 | 0.15 (3)* | 0.33 |
H18C | 0.6277 | 0.5679 | 0.4547 | 0.15 (3)* | 0.33 |
C17X | 0.6038 (4) | 0.5365 (7) | 0.3616 (4) | 0.085 (3)* | 0.67 |
H17C | 0.6405 | 0.5235 | 0.3672 | 0.055 (13)* | 0.67 |
H17D | 0.5850 | 0.5460 | 0.3274 | 0.055 (13)* | 0.67 |
C18X | 0.5987 (7) | 0.6169 (12) | 0.3870 (6) | 0.142 (5)* | 0.67 |
H18D | 0.5621 | 0.6320 | 0.3786 | 0.15 (3)* | 0.67 |
H18E | 0.6162 | 0.6726 | 0.3795 | 0.15 (3)* | 0.67 |
H18F | 0.6141 | 0.6029 | 0.4208 | 0.15 (3)* | 0.67 |
C19 | 0.56351 (14) | 0.1871 (3) | 0.36384 (13) | 0.0325 (8) | |
C20 | 0.61972 (15) | 0.1584 (3) | 0.37214 (16) | 0.0475 (11) | |
H20A | 0.6432 | 0.2019 | 0.3956 | 0.050 (5)* | |
H20B | 0.6258 | 0.1637 | 0.3425 | 0.050 (5)* | |
H20C | 0.6258 | 0.0913 | 0.3836 | 0.050 (5)* | |
N4 | 0.52804 (11) | 0.1178 (2) | 0.35791 (10) | 0.0294 (7) | |
C21 | 0.53450 (13) | 0.0183 (3) | 0.34651 (13) | 0.0328 (8) | |
C22 | 0.55615 (15) | −0.0084 (3) | 0.31257 (15) | 0.0418 (10) | |
H22 | 0.5725 | 0.0393 | 0.3003 | 0.044 (4)* | |
C23 | 0.55339 (16) | −0.1051 (3) | 0.29719 (17) | 0.0512 (12) | |
H23 | 0.5682 | −0.1228 | 0.2748 | 0.044 (4)* | |
C24 | 0.52890 (16) | −0.1755 (3) | 0.31477 (17) | 0.0497 (11) | |
H24 | 0.5277 | −0.2408 | 0.3045 | 0.044 (4)* | |
C25 | 0.50607 (15) | −0.1505 (3) | 0.34748 (15) | 0.0399 (9) | |
H25 | 0.4887 | −0.1985 | 0.3585 | 0.044 (4)* | |
C26 | 0.50887 (13) | −0.0540 (3) | 0.36408 (13) | 0.0317 (8) | |
N5 | 0.29887 (11) | 0.1301 (2) | 0.30736 (10) | 0.0280 (6) | |
C27 | 0.27784 (13) | 0.1125 (3) | 0.34000 (12) | 0.0292 (8) | |
C28 | 0.23440 (15) | 0.1776 (3) | 0.34246 (15) | 0.0418 (10) | |
H28A | 0.2484 | 0.2248 | 0.3680 | 0.051 (5)* | |
H28B | 0.2084 | 0.1376 | 0.3485 | 0.051 (5)* | |
H28C | 0.2186 | 0.2120 | 0.3125 | 0.051 (5)* | |
C29 | 0.29145 (13) | 0.0259 (3) | 0.36951 (12) | 0.0277 (8) | |
C30 | 0.27606 (14) | 0.0208 (3) | 0.41182 (13) | 0.0345 (9) | |
O6 | 0.26572 (13) | 0.0907 (2) | 0.43203 (10) | 0.0530 (8) | |
O7 | 0.27648 (13) | −0.0720 (2) | 0.42814 (10) | 0.0481 (7) | |
C31 | 0.2684 (2) | −0.0826 (4) | 0.47340 (16) | 0.0542 (12) | |
H31A | 0.2829 | −0.0254 | 0.4935 | 0.080 (9)* | |
H31B | 0.2870 | −0.1410 | 0.4901 | 0.080 (9)* | |
C32 | 0.2125 (4) | −0.0918 (9) | 0.4660 (4) | 0.071 (4)* | 0.539 (14) |
H32A | 0.1976 | −0.1459 | 0.4445 | 0.092 (14)* | 0.539 (14) |
H32B | 0.1947 | −0.0315 | 0.4524 | 0.092 (14)* | 0.539 (14) |
H32C | 0.2088 | −0.1040 | 0.4963 | 0.092 (14)* | 0.539 (14) |
C32X | 0.2382 (6) | −0.1653 (12) | 0.4724 (5) | 0.087 (5)* | 0.461 (14) |
H32D | 0.2354 | −0.1742 | 0.5033 | 0.092 (14)* | 0.461 (14) |
H32E | 0.2543 | −0.2227 | 0.4647 | 0.092 (14)* | 0.461 (14) |
H32F | 0.2037 | −0.1565 | 0.4485 | 0.092 (14)* | 0.461 (14) |
C33 | 0.31809 (13) | −0.0560 (3) | 0.36091 (12) | 0.0286 (8) | |
H33 | 0.3215 | −0.1108 | 0.3807 | 0.029 (7)* | |
N6 | 0.33886 (10) | −0.0633 (2) | 0.32762 (9) | 0.0245 (6) | |
C34 | 0.35855 (13) | −0.1543 (3) | 0.31836 (12) | 0.0259 (7) | |
C35 | 0.37697 (14) | −0.2313 (3) | 0.35113 (13) | 0.0315 (8) | |
H35 | 0.3775 | −0.2248 | 0.3823 | 0.038 (4)* | |
C36 | 0.39440 (15) | −0.3174 (3) | 0.33706 (14) | 0.0360 (9) | |
H36 | 0.4061 | −0.3693 | 0.3588 | 0.038 (4)* | |
C37 | 0.39470 (15) | −0.3277 (3) | 0.29101 (14) | 0.0367 (9) | |
H37 | 0.4062 | −0.3864 | 0.2819 | 0.038 (4)* | |
C38 | 0.37778 (14) | −0.2504 (3) | 0.25874 (13) | 0.0310 (8) | |
H38 | 0.3787 | −0.2567 | 0.2280 | 0.038 (4)* | |
C39 | 0.35946 (13) | −0.1634 (3) | 0.27180 (12) | 0.0261 (7) | |
N7 | 0.34043 (10) | −0.0792 (2) | 0.24262 (10) | 0.0249 (6) | |
C40 | 0.32261 (13) | −0.0847 (3) | 0.19529 (12) | 0.0262 (7) | |
H40 | 0.3279 | −0.1447 | 0.1823 | 0.029 (7)* | |
C41 | 0.29677 (13) | −0.0110 (3) | 0.16235 (12) | 0.0265 (7) | |
C42 | 0.28416 (14) | −0.0345 (3) | 0.11098 (12) | 0.0311 (8) | |
O8 | 0.26757 (12) | 0.0217 (2) | 0.07774 (9) | 0.0477 (7) | |
O9 | 0.29414 (12) | −0.1307 (2) | 0.10434 (9) | 0.0422 (7) | |
C43 | 0.29166 (18) | −0.1593 (3) | 0.05698 (14) | 0.0466 (11) | |
H43A | 0.2644 | −0.1216 | 0.0329 | 0.080 (9)* | |
H43B | 0.2828 | −0.2291 | 0.0518 | 0.080 (9)* | |
C44 | 0.3433 (2) | −0.1409 (4) | 0.05182 (18) | 0.0657 (14) | |
H44A | 0.3503 | −0.0710 | 0.0536 | 0.109 (13)* | |
H44B | 0.3422 | −0.1657 | 0.0213 | 0.109 (13)* | |
H44C | 0.3706 | −0.1742 | 0.0772 | 0.109 (13)* | |
C45 | 0.28257 (13) | 0.0840 (3) | 0.17507 (12) | 0.0282 (8) | |
C46 | 0.24108 (15) | 0.1450 (3) | 0.13775 (13) | 0.0384 (9) | |
H46A | 0.2144 | 0.1019 | 0.1172 | 0.051 (5)* | |
H46B | 0.2569 | 0.1813 | 0.1189 | 0.051 (5)* | |
H46C | 0.2256 | 0.1905 | 0.1535 | 0.051 (5)* | |
N8 | 0.30255 (11) | 0.1152 (2) | 0.22006 (10) | 0.0263 (6) | |
C47 | 0.29520 (13) | 0.2122 (3) | 0.23481 (13) | 0.0299 (8) | |
C48 | 0.29926 (14) | 0.2980 (3) | 0.21042 (14) | 0.0346 (8) | |
H48 | 0.3020 | 0.2935 | 0.1803 | 0.038 (4)* | |
C49 | 0.29919 (15) | 0.3895 (3) | 0.23075 (15) | 0.0403 (9) | |
H49 | 0.3013 | 0.4465 | 0.2140 | 0.038 (4)* | |
C50 | 0.29606 (16) | 0.3974 (3) | 0.27569 (16) | 0.0435 (10) | |
H50 | 0.2953 | 0.4596 | 0.2889 | 0.038 (4)* | |
C51 | 0.29405 (15) | 0.3134 (3) | 0.30102 (14) | 0.0370 (9) | |
H51 | 0.2933 | 0.3193 | 0.3318 | 0.038 (4)* | |
C52 | 0.29306 (13) | 0.2198 (3) | 0.28127 (12) | 0.0284 (8) | |
O10 | 0.44529 (18) | 0.2355 (4) | 0.24846 (15) | 0.1080 (17) | |
O11 | 0.4385 (7) | −0.5757 (12) | 0.2695 (6) | 0.096 (5)* | 0.30 |
O11X | 0.4666 (8) | −0.5359 (16) | 0.2685 (7) | 0.078 (5)* | 0.20 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Fe1 | 0.0197 (2) | 0.0288 (3) | 0.0291 (3) | −0.0002 (2) | 0.0080 (2) | −0.0037 (2) |
Fe2 | 0.0200 (2) | 0.0271 (3) | 0.0226 (2) | 0.0013 (2) | 0.00675 (19) | 0.0003 (2) |
O1 | 0.0220 (12) | 0.0342 (14) | 0.0286 (12) | −0.0030 (10) | 0.0079 (10) | −0.0022 (11) |
N1 | 0.0233 (15) | 0.0332 (17) | 0.0319 (16) | 0.0000 (13) | 0.0084 (13) | −0.0027 (13) |
C1 | 0.0252 (18) | 0.035 (2) | 0.0267 (18) | −0.0034 (16) | −0.0012 (15) | −0.0046 (16) |
C2 | 0.035 (2) | 0.037 (2) | 0.044 (2) | 0.0038 (18) | 0.0024 (18) | 0.0026 (18) |
C3 | 0.0258 (18) | 0.040 (2) | 0.0255 (18) | −0.0029 (16) | 0.0044 (15) | 0.0032 (16) |
C4 | 0.037 (2) | 0.046 (2) | 0.029 (2) | −0.0017 (19) | 0.0049 (17) | 0.0036 (18) |
O2 | 0.075 (2) | 0.060 (2) | 0.0438 (17) | −0.0021 (17) | 0.0357 (17) | −0.0012 (15) |
O3 | 0.069 (2) | 0.0469 (18) | 0.0321 (15) | −0.0167 (15) | 0.0188 (14) | 0.0007 (13) |
C5 | 0.089 (4) | 0.056 (3) | 0.058 (3) | −0.009 (3) | 0.033 (3) | 0.020 (3) |
C7 | 0.0203 (17) | 0.042 (2) | 0.0300 (19) | −0.0020 (16) | 0.0044 (15) | −0.0054 (17) |
N2 | 0.0272 (16) | 0.0299 (17) | 0.0316 (16) | 0.0008 (13) | 0.0098 (13) | −0.0019 (13) |
C8 | 0.0256 (18) | 0.038 (2) | 0.0295 (19) | 0.0024 (16) | 0.0056 (15) | −0.0093 (16) |
C9 | 0.032 (2) | 0.051 (3) | 0.041 (2) | 0.0042 (19) | 0.0141 (18) | −0.0090 (19) |
C10 | 0.038 (2) | 0.059 (3) | 0.053 (3) | 0.013 (2) | 0.017 (2) | −0.017 (2) |
C11 | 0.041 (2) | 0.039 (2) | 0.072 (3) | 0.005 (2) | 0.017 (2) | −0.016 (2) |
C12 | 0.038 (2) | 0.032 (2) | 0.064 (3) | 0.0031 (18) | 0.019 (2) | −0.009 (2) |
C13 | 0.0274 (19) | 0.036 (2) | 0.039 (2) | −0.0003 (16) | 0.0105 (16) | −0.0082 (17) |
N3 | 0.0246 (15) | 0.0328 (17) | 0.0349 (16) | 0.0008 (13) | 0.0098 (13) | −0.0043 (13) |
C14 | 0.035 (2) | 0.027 (2) | 0.037 (2) | −0.0012 (16) | 0.0106 (17) | 0.0004 (16) |
C15 | 0.0286 (19) | 0.037 (2) | 0.037 (2) | −0.0077 (16) | 0.0128 (16) | −0.0027 (17) |
C16 | 0.047 (3) | 0.042 (3) | 0.073 (3) | −0.010 (2) | 0.026 (2) | −0.001 (2) |
O4 | 0.079 (3) | 0.039 (2) | 0.157 (4) | −0.0224 (19) | 0.063 (3) | −0.011 (2) |
O5 | 0.068 (2) | 0.074 (3) | 0.141 (4) | −0.009 (2) | 0.075 (3) | 0.010 (2) |
C19 | 0.0270 (19) | 0.040 (2) | 0.0303 (19) | −0.0024 (17) | 0.0099 (15) | −0.0074 (16) |
C20 | 0.027 (2) | 0.055 (3) | 0.059 (3) | −0.0045 (19) | 0.0147 (19) | −0.016 (2) |
N4 | 0.0220 (15) | 0.0320 (16) | 0.0330 (16) | −0.0011 (13) | 0.0085 (13) | −0.0069 (13) |
C21 | 0.0179 (17) | 0.039 (2) | 0.039 (2) | 0.0013 (15) | 0.0072 (15) | −0.0097 (17) |
C22 | 0.027 (2) | 0.050 (3) | 0.053 (2) | −0.0086 (18) | 0.0212 (18) | −0.018 (2) |
C23 | 0.034 (2) | 0.060 (3) | 0.066 (3) | −0.006 (2) | 0.027 (2) | −0.028 (2) |
C24 | 0.036 (2) | 0.042 (2) | 0.072 (3) | −0.0024 (19) | 0.022 (2) | −0.028 (2) |
C25 | 0.029 (2) | 0.036 (2) | 0.053 (2) | −0.0006 (17) | 0.0128 (19) | −0.0104 (19) |
C26 | 0.0202 (17) | 0.035 (2) | 0.037 (2) | 0.0026 (15) | 0.0076 (15) | −0.0063 (16) |
N5 | 0.0259 (15) | 0.0301 (16) | 0.0270 (15) | 0.0026 (13) | 0.0085 (12) | 0.0002 (12) |
C27 | 0.0211 (17) | 0.041 (2) | 0.0249 (17) | −0.0013 (16) | 0.0073 (14) | −0.0058 (16) |
C28 | 0.034 (2) | 0.054 (3) | 0.040 (2) | 0.0118 (19) | 0.0171 (18) | 0.0002 (19) |
C29 | 0.0239 (17) | 0.037 (2) | 0.0233 (17) | −0.0025 (15) | 0.0098 (14) | −0.0026 (15) |
C30 | 0.0294 (19) | 0.047 (2) | 0.0284 (19) | −0.0012 (17) | 0.0121 (16) | −0.0011 (18) |
O6 | 0.073 (2) | 0.0555 (19) | 0.0424 (17) | 0.0108 (17) | 0.0347 (16) | −0.0043 (15) |
O7 | 0.072 (2) | 0.0490 (18) | 0.0364 (15) | −0.0080 (15) | 0.0359 (15) | −0.0015 (13) |
C31 | 0.071 (3) | 0.061 (3) | 0.042 (2) | −0.013 (3) | 0.035 (2) | 0.000 (2) |
C33 | 0.0241 (17) | 0.036 (2) | 0.0236 (17) | −0.0025 (15) | 0.0064 (14) | 0.0017 (15) |
N6 | 0.0213 (14) | 0.0298 (16) | 0.0215 (14) | 0.0002 (12) | 0.0065 (12) | −0.0012 (12) |
C34 | 0.0217 (17) | 0.0291 (18) | 0.0267 (17) | −0.0027 (14) | 0.0086 (14) | −0.0009 (15) |
C35 | 0.033 (2) | 0.034 (2) | 0.0284 (19) | −0.0014 (16) | 0.0122 (16) | 0.0037 (16) |
C36 | 0.040 (2) | 0.028 (2) | 0.038 (2) | 0.0013 (17) | 0.0130 (18) | 0.0078 (17) |
C37 | 0.040 (2) | 0.026 (2) | 0.045 (2) | 0.0015 (17) | 0.0160 (18) | −0.0008 (17) |
C38 | 0.0305 (19) | 0.0302 (19) | 0.0337 (19) | −0.0025 (16) | 0.0134 (16) | −0.0062 (16) |
C39 | 0.0202 (17) | 0.0278 (18) | 0.0279 (18) | −0.0045 (14) | 0.0056 (14) | 0.0026 (15) |
N7 | 0.0210 (14) | 0.0298 (15) | 0.0243 (14) | −0.0021 (12) | 0.0088 (12) | 0.0001 (12) |
C40 | 0.0225 (17) | 0.0316 (19) | 0.0260 (17) | −0.0076 (15) | 0.0107 (14) | −0.0035 (15) |
C41 | 0.0226 (17) | 0.0325 (19) | 0.0238 (17) | −0.0054 (15) | 0.0076 (14) | −0.0017 (14) |
C42 | 0.0268 (18) | 0.039 (2) | 0.0272 (19) | −0.0075 (16) | 0.0096 (15) | 0.0000 (17) |
O8 | 0.064 (2) | 0.0514 (18) | 0.0240 (14) | 0.0069 (15) | 0.0120 (13) | 0.0062 (13) |
O9 | 0.0629 (19) | 0.0409 (16) | 0.0247 (13) | −0.0040 (14) | 0.0183 (13) | −0.0036 (12) |
C43 | 0.066 (3) | 0.047 (3) | 0.028 (2) | −0.005 (2) | 0.019 (2) | −0.0066 (18) |
C44 | 0.066 (3) | 0.085 (4) | 0.053 (3) | 0.007 (3) | 0.030 (3) | 0.002 (3) |
C45 | 0.0193 (17) | 0.038 (2) | 0.0279 (18) | −0.0033 (15) | 0.0095 (14) | 0.0063 (16) |
C46 | 0.031 (2) | 0.048 (2) | 0.031 (2) | 0.0038 (18) | 0.0042 (16) | 0.0021 (18) |
N8 | 0.0230 (14) | 0.0287 (16) | 0.0261 (15) | 0.0011 (12) | 0.0077 (12) | −0.0002 (12) |
C47 | 0.0201 (17) | 0.033 (2) | 0.034 (2) | 0.0044 (15) | 0.0069 (15) | 0.0014 (16) |
C48 | 0.0288 (19) | 0.037 (2) | 0.036 (2) | 0.0071 (17) | 0.0101 (16) | 0.0050 (17) |
C49 | 0.036 (2) | 0.031 (2) | 0.048 (2) | 0.0061 (17) | 0.0085 (19) | 0.0076 (18) |
C50 | 0.041 (2) | 0.031 (2) | 0.054 (3) | 0.0108 (18) | 0.013 (2) | 0.0007 (19) |
C51 | 0.033 (2) | 0.037 (2) | 0.039 (2) | 0.0071 (17) | 0.0110 (17) | −0.0031 (18) |
C52 | 0.0206 (17) | 0.035 (2) | 0.0279 (18) | 0.0069 (15) | 0.0067 (14) | 0.0025 (15) |
O10 | 0.084 (3) | 0.162 (5) | 0.078 (3) | −0.017 (3) | 0.029 (2) | 0.033 (3) |
Fe1—O1 | 1.784 (2) | C20—H20C | 0.9600 |
Fe1—N3 | 2.020 (3) | N4—C21 | 1.412 (5) |
Fe1—N2 | 2.023 (3) | C21—C22 | 1.393 (5) |
Fe1—N4 | 2.038 (3) | C21—C26 | 1.407 (5) |
Fe1—N1 | 2.045 (3) | C22—C23 | 1.377 (6) |
Fe1—C21 | 2.745 (3) | C22—H22 | 0.9300 |
Fe1—C26 | 2.753 (4) | C23—C24 | 1.371 (6) |
Fe1—C13 | 2.851 (4) | C23—H23 | 0.9300 |
Fe1—C8 | 2.859 (4) | C24—C25 | 1.377 (6) |
Fe1—Fe2 | 3.2762 (11) | C24—H24 | 0.9300 |
Fe2—O1 | 1.788 (2) | C25—C26 | 1.385 (5) |
Fe2—N7 | 2.022 (3) | C25—H25 | 0.9300 |
Fe2—N6 | 2.026 (3) | N5—C27 | 1.320 (4) |
Fe2—N8 | 2.043 (3) | N5—C52 | 1.416 (4) |
Fe2—N5 | 2.044 (3) | C27—C29 | 1.429 (5) |
Fe2—C52 | 2.759 (4) | C27—C28 | 1.499 (5) |
Fe2—C47 | 2.762 (4) | C28—H28A | 0.9600 |
Fe2—C34 | 2.857 (4) | C28—H28B | 0.9600 |
Fe2—C39 | 2.860 (4) | C28—H28C | 0.9600 |
N1—C1 | 1.317 (5) | C29—C33 | 1.397 (5) |
N1—C26 | 1.424 (4) | C29—C30 | 1.470 (5) |
C1—C3 | 1.429 (5) | C30—O6 | 1.207 (5) |
C1—C2 | 1.509 (5) | C30—O7 | 1.342 (5) |
C2—H2A | 0.9600 | O7—C31 | 1.452 (5) |
C2—H2B | 0.9600 | C31—C32X | 1.382 (14) |
C2—H2C | 0.9600 | C31—C32 | 1.466 (11) |
C3—C7 | 1.392 (5) | C31—H31A | 0.9700 |
C3—C4 | 1.480 (5) | C31—H31B | 0.9700 |
C4—O2 | 1.207 (5) | C32—H32A | 0.9600 |
C4—O3 | 1.342 (5) | C32—H32B | 0.9600 |
O3—C5 | 1.452 (5) | C32—H32C | 0.9600 |
C5—C6X | 1.390 (11) | C32X—H32D | 0.9600 |
C5—C6 | 1.595 (15) | C32X—H32E | 0.9600 |
C5—H5A | 0.9700 | C32X—H32F | 0.9600 |
C5—H5B | 0.9700 | C33—N6 | 1.314 (4) |
C6—H6A | 0.9600 | C33—H33 | 0.9300 |
C6—H6B | 0.9600 | N6—C34 | 1.409 (4) |
C6—H6C | 0.9600 | C34—C35 | 1.390 (5) |
C6X—H6D | 0.9600 | C34—C39 | 1.404 (5) |
C6X—H6E | 0.9600 | C35—C36 | 1.377 (5) |
C6X—H6F | 0.9600 | C35—H35 | 0.9300 |
C7—N2 | 1.311 (5) | C36—C37 | 1.384 (5) |
C7—H7 | 0.9300 | C36—H36 | 0.9300 |
N2—C8 | 1.413 (5) | C37—C38 | 1.381 (5) |
C8—C9 | 1.391 (5) | C37—H37 | 0.9300 |
C8—C13 | 1.405 (5) | C38—C39 | 1.386 (5) |
C9—C10 | 1.385 (6) | C38—H38 | 0.9300 |
C9—H9 | 0.9300 | C39—N7 | 1.411 (4) |
C10—C11 | 1.384 (6) | N7—C40 | 1.318 (4) |
C10—H10 | 0.9300 | C40—C41 | 1.397 (5) |
C11—C12 | 1.374 (6) | C40—H40 | 0.9300 |
C11—H11 | 0.9300 | C41—C45 | 1.429 (5) |
C12—C13 | 1.381 (5) | C41—C42 | 1.478 (5) |
C12—H12 | 0.9300 | C42—O8 | 1.199 (4) |
C13—N3 | 1.416 (5) | C42—O9 | 1.356 (5) |
N3—C14 | 1.320 (5) | O9—C43 | 1.443 (4) |
C14—C15 | 1.388 (5) | C43—C44 | 1.495 (6) |
C14—H14 | 0.9300 | C43—H43A | 0.9700 |
C15—C19 | 1.430 (5) | C43—H43B | 0.9700 |
C15—C16 | 1.470 (6) | C44—H44A | 0.9600 |
C16—O5 | 1.192 (5) | C44—H44B | 0.9600 |
C16—O4 | 1.327 (6) | C44—H44C | 0.9600 |
O4—C17 | 1.455 (17) | C45—N8 | 1.322 (4) |
O4—C17X | 1.530 (11) | C45—C46 | 1.512 (5) |
C17—C18 | 1.36 (4) | C46—H46A | 0.9600 |
C17—H17A | 0.9700 | C46—H46B | 0.9600 |
C17—H17B | 0.9700 | C46—H46C | 0.9600 |
C18—H18A | 0.9600 | N8—C47 | 1.419 (5) |
C18—H18B | 0.9600 | C47—C48 | 1.393 (5) |
C18—H18C | 0.9600 | C47—C52 | 1.412 (5) |
C17X—C18X | 1.360 (17) | C48—C49 | 1.375 (5) |
C17X—H17C | 0.9700 | C48—H48 | 0.9300 |
C17X—H17D | 0.9700 | C49—C50 | 1.378 (6) |
C18X—H18D | 0.9600 | C49—H49 | 0.9300 |
C18X—H18E | 0.9600 | C50—C51 | 1.374 (6) |
C18X—H18F | 0.9600 | C50—H50 | 0.9300 |
C19—N4 | 1.311 (5) | C51—C52 | 1.391 (5) |
C19—C20 | 1.515 (5) | C51—H51 | 0.9300 |
C20—H20A | 0.9600 | O11—O11X | 0.95 (2) |
C20—H20B | 0.9600 | ||
O1—Fe1—N3 | 112.13 (12) | C18—C17—O4 | 116 (2) |
O1—Fe1—N2 | 112.42 (11) | C18—C17—H17A | 108.2 |
N3—Fe1—N2 | 78.82 (12) | O4—C17—H17A | 108.2 |
O1—Fe1—N4 | 106.88 (11) | C18—C17—H17B | 108.2 |
N3—Fe1—N4 | 87.00 (12) | O4—C17—H17B | 108.2 |
N2—Fe1—N4 | 140.70 (12) | H17A—C17—H17B | 107.3 |
O1—Fe1—N1 | 105.93 (12) | C18X—C17X—O4 | 103.8 (10) |
N3—Fe1—N1 | 141.93 (12) | C18X—C17X—H17C | 111.0 |
N2—Fe1—N1 | 87.56 (12) | O4—C17X—H17C | 111.0 |
N4—Fe1—N1 | 81.42 (12) | C18X—C17X—H17D | 111.0 |
O1—Fe1—C21 | 94.35 (11) | O4—C17X—H17D | 111.0 |
N3—Fe1—C21 | 116.94 (12) | H17C—C17X—H17D | 109.0 |
N2—Fe1—C21 | 141.67 (12) | N4—C19—C15 | 120.5 (3) |
N4—Fe1—C21 | 29.94 (11) | N4—C19—C20 | 119.7 (3) |
N1—Fe1—C21 | 58.00 (12) | C15—C19—C20 | 119.4 (3) |
O1—Fe1—C26 | 93.92 (11) | C19—C20—H20A | 109.5 |
N3—Fe1—C26 | 141.62 (11) | C19—C20—H20B | 109.5 |
N2—Fe1—C26 | 117.73 (12) | H20A—C20—H20B | 109.5 |
N4—Fe1—C26 | 57.79 (11) | C19—C20—H20C | 109.5 |
N1—Fe1—C26 | 30.19 (11) | H20A—C20—H20C | 109.5 |
C21—Fe1—C26 | 29.66 (11) | H20B—C20—H20C | 109.5 |
O1—Fe1—C13 | 105.84 (11) | C19—N4—C21 | 124.0 (3) |
N3—Fe1—C13 | 27.66 (11) | C19—N4—Fe1 | 132.0 (3) |
N2—Fe1—C13 | 54.97 (12) | C21—N4—Fe1 | 104.0 (2) |
N4—Fe1—C13 | 114.31 (11) | C22—C21—C26 | 119.5 (4) |
N1—Fe1—C13 | 137.96 (12) | C22—C21—N4 | 122.9 (4) |
C21—Fe1—C13 | 144.07 (11) | C26—C21—N4 | 116.5 (3) |
C26—Fe1—C13 | 160.24 (11) | C22—C21—Fe1 | 146.1 (3) |
O1—Fe1—C8 | 106.45 (10) | C26—C21—Fe1 | 75.5 (2) |
N3—Fe1—C8 | 54.93 (11) | N4—C21—Fe1 | 46.08 (15) |
N2—Fe1—C8 | 27.41 (11) | C23—C22—C21 | 120.0 (4) |
N4—Fe1—C8 | 136.68 (11) | C23—C22—H22 | 120.0 |
N1—Fe1—C8 | 114.63 (11) | C21—C22—H22 | 120.0 |
C21—Fe1—C8 | 159.20 (10) | C24—C23—C22 | 120.3 (4) |
C26—Fe1—C8 | 144.52 (11) | C24—C23—H23 | 119.8 |
C13—Fe1—C8 | 28.49 (11) | C22—C23—H23 | 119.8 |
O1—Fe1—Fe2 | 23.52 (7) | C23—C24—C25 | 120.7 (4) |
N3—Fe1—Fe2 | 120.52 (9) | C23—C24—H24 | 119.7 |
N2—Fe1—Fe2 | 91.63 (9) | C25—C24—H24 | 119.7 |
N4—Fe1—Fe2 | 126.71 (8) | C24—C25—C26 | 120.2 (4) |
N1—Fe1—Fe2 | 94.99 (8) | C24—C25—H25 | 119.9 |
C21—Fe1—Fe2 | 106.46 (8) | C26—C25—H25 | 119.9 |
C26—Fe1—Fe2 | 94.70 (8) | C25—C26—C21 | 119.2 (3) |
C13—Fe1—Fe2 | 103.51 (8) | C25—C26—N1 | 123.8 (3) |
C8—Fe1—Fe2 | 93.20 (7) | C21—C26—N1 | 116.0 (3) |
O1—Fe2—N7 | 114.15 (11) | C25—C26—Fe1 | 146.9 (3) |
O1—Fe2—N6 | 111.34 (11) | C21—C26—Fe1 | 74.9 (2) |
N7—Fe2—N6 | 78.50 (11) | N1—C26—Fe1 | 46.24 (16) |
O1—Fe2—N8 | 107.00 (11) | C27—N5—C52 | 124.6 (3) |
N7—Fe2—N8 | 87.49 (11) | C27—N5—Fe2 | 131.1 (3) |
N6—Fe2—N8 | 141.63 (11) | C52—N5—Fe2 | 104.3 (2) |
O1—Fe2—N5 | 105.92 (11) | N5—C27—C29 | 121.1 (3) |
N7—Fe2—N5 | 139.93 (11) | N5—C27—C28 | 119.7 (3) |
N6—Fe2—N5 | 87.27 (11) | C29—C27—C28 | 118.9 (3) |
N8—Fe2—N5 | 80.85 (11) | C27—C28—H28A | 109.5 |
O1—Fe2—C52 | 94.03 (11) | C27—C28—H28B | 109.5 |
N7—Fe2—C52 | 140.96 (11) | H28A—C28—H28B | 109.5 |
N6—Fe2—C52 | 117.09 (11) | C27—C28—H28C | 109.5 |
N8—Fe2—C52 | 57.54 (11) | H28A—C28—H28C | 109.5 |
N5—Fe2—C52 | 29.82 (11) | H28B—C28—H28C | 109.5 |
O1—Fe2—C47 | 94.29 (11) | C33—C29—C27 | 124.8 (3) |
N7—Fe2—C47 | 117.29 (11) | C33—C29—C30 | 116.8 (3) |
N6—Fe2—C47 | 141.65 (11) | C27—C29—C30 | 118.4 (3) |
N8—Fe2—C47 | 29.83 (11) | O6—C30—O7 | 121.4 (3) |
N5—Fe2—C47 | 57.65 (11) | O6—C30—C29 | 125.7 (4) |
C52—Fe2—C47 | 29.63 (10) | O7—C30—C29 | 112.8 (3) |
O1—Fe2—C34 | 106.45 (10) | C30—O7—C31 | 116.5 (3) |
N7—Fe2—C34 | 54.67 (10) | C32X—C31—O7 | 110.5 (7) |
N6—Fe2—C34 | 27.36 (10) | C32X—C31—C32 | 49.2 (7) |
N8—Fe2—C34 | 137.32 (11) | O7—C31—C32 | 111.7 (5) |
N5—Fe2—C34 | 114.13 (11) | C32X—C31—H31A | 139.8 |
C52—Fe2—C34 | 143.69 (10) | O7—C31—H31A | 109.3 |
C47—Fe2—C34 | 159.25 (10) | C32—C31—H31A | 109.3 |
O1—Fe2—C39 | 107.47 (10) | C32X—C31—H31B | 63.5 |
N7—Fe2—C39 | 27.30 (10) | O7—C31—H31B | 109.3 |
N6—Fe2—C39 | 54.75 (10) | C32—C31—H31B | 109.3 |
N8—Fe2—C39 | 114.45 (11) | H31A—C31—H31B | 107.9 |
N5—Fe2—C39 | 136.41 (11) | C31—C32—H32A | 109.5 |
C52—Fe2—C39 | 158.50 (10) | C31—C32—H32B | 109.5 |
C47—Fe2—C39 | 143.96 (10) | C31—C32—H32C | 109.5 |
C34—Fe2—C39 | 28.43 (9) | C31—C32X—H32D | 109.5 |
O1—Fe2—Fe1 | 23.46 (7) | C31—C32X—H32E | 109.5 |
N7—Fe2—Fe1 | 122.38 (8) | C31—C32X—H32F | 109.5 |
N6—Fe2—Fe1 | 90.65 (8) | N6—C33—C29 | 126.5 (3) |
N8—Fe2—Fe1 | 126.44 (8) | N6—C33—H33 | 116.8 |
N5—Fe2—Fe1 | 94.73 (8) | C29—C33—H33 | 116.8 |
C52—Fe2—Fe1 | 94.33 (8) | C33—N6—C34 | 120.9 (3) |
C47—Fe2—Fe1 | 105.97 (8) | C33—N6—Fe2 | 127.8 (2) |
C34—Fe2—Fe1 | 93.31 (7) | C34—N6—Fe2 | 111.3 (2) |
C39—Fe2—Fe1 | 105.11 (7) | C35—C34—C39 | 120.0 (3) |
Fe1—O1—Fe2 | 133.01 (14) | C35—C34—N6 | 125.5 (3) |
C1—N1—C26 | 124.7 (3) | C39—C34—N6 | 114.5 (3) |
C1—N1—Fe1 | 131.7 (3) | C35—C34—Fe2 | 158.2 (3) |
C26—N1—Fe1 | 103.6 (2) | C39—C34—Fe2 | 75.9 (2) |
N1—C1—C3 | 119.9 (3) | N6—C34—Fe2 | 41.38 (15) |
N1—C1—C2 | 120.2 (3) | C36—C35—C34 | 119.5 (3) |
C3—C1—C2 | 119.6 (3) | C36—C35—H35 | 120.2 |
C1—C2—H2A | 109.5 | C34—C35—H35 | 120.2 |
C1—C2—H2B | 109.5 | C35—C36—C37 | 121.0 (3) |
H2A—C2—H2B | 109.5 | C35—C36—H36 | 119.5 |
C1—C2—H2C | 109.5 | C37—C36—H36 | 119.5 |
H2A—C2—H2C | 109.5 | C38—C37—C36 | 119.7 (4) |
H2B—C2—H2C | 109.5 | C38—C37—H37 | 120.2 |
C7—C3—C1 | 125.4 (3) | C36—C37—H37 | 120.2 |
C7—C3—C4 | 112.0 (3) | C37—C38—C39 | 120.5 (3) |
C1—C3—C4 | 122.6 (3) | C37—C38—H38 | 119.8 |
O2—C4—O3 | 122.2 (4) | C39—C38—H38 | 119.8 |
O2—C4—C3 | 125.2 (4) | C38—C39—C34 | 119.3 (3) |
O3—C4—C3 | 112.6 (3) | C38—C39—N7 | 126.7 (3) |
C4—O3—C5 | 115.5 (3) | C34—C39—N7 | 114.0 (3) |
C6X—C5—O3 | 109.1 (6) | C38—C39—Fe2 | 159.7 (2) |
C6X—C5—C6 | 27.3 (6) | C34—C39—Fe2 | 75.7 (2) |
O3—C5—C6 | 105.5 (6) | N7—C39—Fe2 | 41.09 (15) |
C6X—C5—H5A | 84.6 | C40—N7—C39 | 121.7 (3) |
O3—C5—H5A | 110.6 | C40—N7—Fe2 | 126.6 (2) |
C6—C5—H5A | 110.6 | C39—N7—Fe2 | 111.6 (2) |
C6X—C5—H5B | 129.4 | N7—C40—C41 | 127.6 (3) |
O3—C5—H5B | 110.6 | N7—C40—H40 | 116.2 |
C6—C5—H5B | 110.6 | C41—C40—H40 | 116.2 |
H5A—C5—H5B | 108.8 | C40—C41—C45 | 124.6 (3) |
C5—C6—H6A | 109.5 | C40—C41—C42 | 116.4 (3) |
C5—C6—H6B | 109.5 | C45—C41—C42 | 118.9 (3) |
C5—C6—H6C | 109.5 | O8—C42—O9 | 121.3 (3) |
C5—C6X—H6D | 109.5 | O8—C42—C41 | 126.8 (4) |
C5—C6X—H6E | 109.5 | O9—C42—C41 | 111.9 (3) |
H6D—C6X—H6E | 109.5 | C42—O9—C43 | 117.3 (3) |
C5—C6X—H6F | 109.5 | O9—C43—C44 | 110.2 (4) |
H6D—C6X—H6F | 109.5 | O9—C43—H43A | 109.6 |
H6E—C6X—H6F | 109.5 | C44—C43—H43A | 109.6 |
N2—C7—C3 | 127.3 (3) | O9—C43—H43B | 109.6 |
N2—C7—H7 | 116.3 | C44—C43—H43B | 109.6 |
C3—C7—H7 | 116.3 | H43A—C43—H43B | 108.1 |
C7—N2—C8 | 121.8 (3) | C43—C44—H44A | 109.5 |
C7—N2—Fe1 | 126.8 (2) | C43—C44—H44B | 109.5 |
C8—N2—Fe1 | 111.4 (2) | H44A—C44—H44B | 109.5 |
C9—C8—C13 | 119.9 (4) | C43—C44—H44C | 109.5 |
C9—C8—N2 | 125.9 (4) | H44A—C44—H44C | 109.5 |
C13—C8—N2 | 114.2 (3) | H44B—C44—H44C | 109.5 |
C9—C8—Fe1 | 159.0 (3) | N8—C45—C41 | 120.3 (3) |
C13—C8—Fe1 | 75.4 (2) | N8—C45—C46 | 119.8 (3) |
N2—C8—Fe1 | 41.23 (16) | C41—C45—C46 | 119.7 (3) |
C10—C9—C8 | 119.5 (4) | C45—C46—H46A | 109.5 |
C10—C9—H9 | 120.2 | C45—C46—H46B | 109.5 |
C8—C9—H9 | 120.2 | H46A—C46—H46B | 109.5 |
C11—C10—C9 | 120.0 (4) | C45—C46—H46C | 109.5 |
C11—C10—H10 | 120.0 | H46A—C46—H46C | 109.5 |
C9—C10—H10 | 120.0 | H46B—C46—H46C | 109.5 |
C12—C11—C10 | 121.0 (4) | C45—N8—C47 | 123.8 (3) |
C12—C11—H11 | 119.5 | C45—N8—Fe2 | 131.7 (2) |
C10—C11—H11 | 119.5 | C47—N8—Fe2 | 104.4 (2) |
C11—C12—C13 | 119.8 (4) | C48—C47—C52 | 119.5 (3) |
C11—C12—H12 | 120.1 | C48—C47—N8 | 123.9 (3) |
C13—C12—H12 | 120.1 | C52—C47—N8 | 115.6 (3) |
C12—C13—C8 | 119.7 (4) | C48—C47—Fe2 | 146.5 (2) |
C12—C13—N3 | 126.0 (4) | C52—C47—Fe2 | 75.0 (2) |
C8—C13—N3 | 114.3 (3) | N8—C47—Fe2 | 45.76 (15) |
C12—C13—Fe1 | 158.7 (3) | C49—C48—C47 | 120.1 (4) |
C8—C13—Fe1 | 76.1 (2) | C49—C48—H48 | 119.9 |
N3—C13—Fe1 | 41.47 (16) | C47—C48—H48 | 119.9 |
C14—N3—C13 | 121.9 (3) | C48—C49—C50 | 120.6 (4) |
C14—N3—Fe1 | 127.2 (3) | C48—C49—H49 | 119.7 |
C13—N3—Fe1 | 110.9 (2) | C50—C49—H49 | 119.7 |
N3—C14—C15 | 127.1 (4) | C51—C50—C49 | 120.0 (4) |
N3—C14—H14 | 116.5 | C51—C50—H50 | 120.0 |
C15—C14—H14 | 116.5 | C49—C50—H50 | 120.0 |
C14—C15—C19 | 124.4 (3) | C50—C51—C52 | 121.0 (4) |
C14—C15—C16 | 117.2 (4) | C50—C51—H51 | 119.5 |
C19—C15—C16 | 118.3 (3) | C52—C51—H51 | 119.5 |
O5—C16—O4 | 120.7 (4) | C51—C52—C47 | 118.7 (3) |
O5—C16—C15 | 127.0 (4) | C51—C52—N5 | 124.2 (3) |
O4—C16—C15 | 112.3 (4) | C47—C52—N5 | 116.2 (3) |
C16—O4—C17 | 123.1 (8) | C51—C52—Fe2 | 147.7 (3) |
C16—O4—C17X | 111.3 (5) | C47—C52—Fe2 | 75.3 (2) |
C17—O4—C17X | 30.4 (7) | N5—C52—Fe2 | 45.89 (15) |