Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804020951/tk6178sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536804020951/tk6178Isup2.hkl |
CCDC reference: 251623
Data collection: SMART (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SHELXTL (Bruker, 2000); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL; software used to prepare material for publication: SHEXLTL.
[Fe(C36H36N4O4)2O] | Z = 2 |
Mr = 1305.08 | F(000) = 1368 |
Triclinic, P1 | Dx = 1.375 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 8.9496 (6) Å | Cell parameters from 6348 reflections |
b = 15.1684 (12) Å | θ = 2.5–25.0° |
c = 24.860 (2) Å | µ = 0.53 mm−1 |
α = 107.509 (2)° | T = 133 K |
β = 91.601 (2)° | Prism, black |
γ = 100.455 (2)° | 0.42 × 0.22 × 0.20 mm |
V = 3152.7 (4) Å3 |
Bruker SMART/P4 diffractometer | 10870 independent reflections |
Radiation source: fine-focus sealed tube | 6685 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.057 |
φ scans | θmax = 25.0°, θmin = 1.7° |
Absorption correction: multi-scan (SADABS; Sheldrick, 2000) | h = −10→10 |
Tmin = 0.809, Tmax = 0.902 | k = −18→18 |
35132 measured reflections | l = −29→29 |
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)] = 0.067 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.216 | H-atom parameters constrained |
S = 1.05 | w = 1/[σ2(Fo2) + (0.14P)2 + 1.54P] where P = (Fo2 + 2Fc2)/3 |
10870 reflections | (Δ/σ)max = 0.012 |
875 parameters | Δρmax = 0.82 e Å−3 |
524 restraints | Δρmin = −0.73 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) | |
Fe1A | 0.68638 (8) | 0.28034 (5) | 0.69132 (3) | 0.0380 (2) | |
O1 | 0.5373 (3) | 0.3009 (2) | 0.73440 (13) | 0.0377 (8) | |
O1A | 0.8271 (5) | −0.0608 (3) | 0.8812 (2) | 0.0777 (14) | |
O2A | 0.6610 (5) | 0.0185 (3) | 0.9301 (2) | 0.0617 (11) | |
O3A | 1.0797 (6) | 0.3224 (4) | 1.01392 (18) | 0.0833 (15) | |
O4A | 1.0230 (4) | 0.1948 (3) | 0.93732 (17) | 0.0615 (11) | |
N1A | 0.7093 (5) | 0.1481 (3) | 0.69578 (18) | 0.0444 (11) | |
N2A | 0.8724 (4) | 0.3390 (3) | 0.75059 (17) | 0.0341 (9) | |
N3A | 0.7330 (5) | 0.4009 (4) | 0.66736 (19) | 0.0506 (12) | |
N4A | 0.5701 (5) | 0.2082 (4) | 0.61162 (19) | 0.0603 (14) | |
C1A | 0.6141 (7) | 0.0635 (4) | 0.6678 (3) | 0.0600 (17) | |
C2A | 0.6274 (7) | −0.0053 (4) | 0.6955 (3) | 0.0607 (17) | |
C3A | 0.7292 (6) | 0.0372 (4) | 0.7410 (3) | 0.0565 (16) | |
C4A | 0.7793 (6) | 0.1340 (3) | 0.7410 (2) | 0.0416 (13) | |
C5A | 0.8808 (5) | 0.2028 (3) | 0.7820 (2) | 0.0364 (12) | |
H5A | 0.9267 | 0.1826 | 0.8100 | 0.044* | |
C6A | 0.9230 (5) | 0.2970 (3) | 0.7870 (2) | 0.0338 (11) | |
C7A | 1.0211 (5) | 0.3664 (3) | 0.8334 (2) | 0.0356 (11) | |
C8A | 1.0285 (5) | 0.4510 (3) | 0.8248 (2) | 0.0378 (12) | |
C9A | 0.9347 (5) | 0.4331 (3) | 0.7730 (2) | 0.0346 (11) | |
C10A | 0.9051 (6) | 0.5018 (4) | 0.7496 (2) | 0.0457 (13) | |
H10A | 0.9544 | 0.5651 | 0.7688 | 0.055* | |
C11A | 0.8116 (6) | 0.4869 (4) | 0.7014 (3) | 0.0517 (15) | |
C12A | 0.7840 (7) | 0.5593 (5) | 0.6770 (3) | 0.0732 (19) | |
C13A | 0.6924 (8) | 0.5161 (7) | 0.6296 (4) | 0.085 (2) | |
C14A | 0.6558 (7) | 0.4161 (6) | 0.6235 (3) | 0.0661 (19) | |
C15A | 0.5568 (7) | 0.3437 (7) | 0.5816 (3) | 0.080 (3) | |
H15A | 0.5138 | 0.3624 | 0.5524 | 0.096* | |
C16A | 0.5136 (8) | 0.2491 (6) | 0.5769 (3) | 0.074 (2) | |
C17A | 0.4001 (8) | 0.1780 (7) | 0.5347 (3) | 0.085 (2) | |
C18A | 0.3880 (9) | 0.0983 (7) | 0.5465 (3) | 0.096 (2) | |
C19A | 0.4943 (7) | 0.1136 (6) | 0.5954 (3) | 0.070 (2) | |
C20A | 0.5158 (8) | 0.0505 (5) | 0.6221 (3) | 0.0713 (19) | |
H20A | 0.4543 | −0.0109 | 0.6068 | 0.086* | |
C21A | 0.5351 (9) | −0.1055 (5) | 0.6772 (4) | 0.097 (3) | |
H21A | 0.5522 | −0.1354 | 0.7061 | 0.146* | |
H21B | 0.5672 | −0.1414 | 0.6411 | 0.146* | |
H21C | 0.4265 | −0.1042 | 0.6726 | 0.146* | |
C22A | 0.7773 (7) | −0.0018 (4) | 0.7860 (3) | 0.0586 (16) | |
H22A | 0.8873 | 0.0233 | 0.7977 | 0.070* | |
H22B | 0.7622 | −0.0713 | 0.7703 | 0.070* | |
C23A | 0.6872 (6) | 0.0238 (4) | 0.8371 (3) | 0.0563 (16) | |
H23A | 0.6995 | 0.0933 | 0.8515 | 0.068* | |
H23B | 0.5777 | −0.0029 | 0.8252 | 0.068* | |
C24A | 0.7344 (7) | −0.0109 (4) | 0.8847 (3) | 0.0579 (17) | |
C25A | 0.6921 (8) | −0.0169 (5) | 0.9761 (3) | 0.077 (2) | |
H25A | 0.6581 | 0.0218 | 1.0109 | 0.115* | |
H25B | 0.8019 | −0.0143 | 0.9814 | 0.115* | |
H25C | 0.6373 | −0.0824 | 0.9672 | 0.115* | |
C26A | 1.0911 (6) | 0.3440 (4) | 0.8817 (2) | 0.0393 (12) | |
H26A | 1.1815 | 0.3938 | 0.8996 | 0.047* | |
H26B | 1.1259 | 0.2835 | 0.8671 | 0.047* | |
C27A | 0.9778 (6) | 0.3366 (4) | 0.9265 (2) | 0.0507 (14) | |
H27A | 0.9673 | 0.4007 | 0.9493 | 0.061* | |
H27B | 0.8763 | 0.3019 | 0.9074 | 0.061* | |
C28A | 1.0308 (6) | 0.2866 (5) | 0.9648 (3) | 0.0558 (15) | |
C29A | 1.0917 (8) | 0.1431 (5) | 0.9683 (3) | 0.077 (2) | |
H29A | 1.0876 | 0.0785 | 0.9437 | 0.116* | |
H29B | 1.0357 | 0.1415 | 1.0014 | 0.116* | |
H29C | 1.1982 | 0.1743 | 0.9807 | 0.116* | |
C30A | 1.1143 (6) | 0.5458 (4) | 0.8620 (3) | 0.0540 (15) | |
H30A | 1.1986 | 0.5370 | 0.8846 | 0.081* | |
H30B | 1.0451 | 0.5777 | 0.8872 | 0.081* | |
H30C | 1.1549 | 0.5842 | 0.8383 | 0.081* | |
C31A | 0.8506 (8) | 0.6584 (5) | 0.6988 (4) | 0.101 (3) | |
H31B | 0.8804 | 0.6887 | 0.6714 | 0.121* | |
C32A | 0.874 (2) | 0.7100 (10) | 0.7496 (6) | 0.258 (8) | |
H32A | 0.8469 | 0.6840 | 0.7791 | 0.310* | |
H32B | 0.9193 | 0.7750 | 0.7585 | 0.310* | |
C33A | 0.6327 (10) | 0.5588 (8) | 0.5864 (4) | 0.124 (3) | |
H33A | 0.6783 | 0.6262 | 0.5971 | 0.186* | |
H33B | 0.5215 | 0.5507 | 0.5859 | 0.186* | |
H33C | 0.6603 | 0.5267 | 0.5486 | 0.186* | |
C34A | 0.3180 (10) | 0.2064 (9) | 0.4913 (3) | 0.127 (3) | |
H34A | 0.3188 | 0.2706 | 0.4948 | 0.153* | |
C35A | 0.2429 (16) | 0.1350 (12) | 0.4468 (5) | 0.225 (7) | |
H35A | 0.2444 | 0.0715 | 0.4445 | 0.270* | |
H35B | 0.1885 | 0.1482 | 0.4177 | 0.270* | |
C36A | 0.2746 (9) | 0.0041 (6) | 0.5196 (3) | 0.121 (3) | |
H36A | 0.1964 | 0.0131 | 0.4945 | 0.181* | |
H36B | 0.2260 | −0.0173 | 0.5496 | 0.181* | |
H36C | 0.3293 | −0.0433 | 0.4978 | 0.181* | |
Fe1B | 0.37688 (7) | 0.32903 (4) | 0.76904 (3) | 0.0319 (2) | |
O1B | 0.4044 (5) | 0.8327 (3) | 0.8654 (2) | 0.0657 (11) | |
O2B | 0.1603 (5) | 0.7702 (3) | 0.8348 (2) | 0.0670 (11) | |
N1B | 0.4256 (4) | 0.4749 (3) | 0.79452 (15) | 0.0318 (9) | |
N2B | 0.2314 (5) | 0.3325 (3) | 0.70427 (17) | 0.0404 (10) | |
N3B | 0.2528 (5) | 0.1955 (3) | 0.76129 (19) | 0.0435 (10) | |
N4B | 0.4460 (4) | 0.3391 (3) | 0.85233 (17) | 0.0347 (9) | |
C1B | 0.5259 (5) | 0.5319 (3) | 0.84003 (19) | 0.0313 (10) | |
C2B | 0.5668 (6) | 0.6259 (3) | 0.8349 (2) | 0.0404 (12) | |
C3B | 0.4919 (6) | 0.6250 (3) | 0.7875 (2) | 0.0420 (12) | |
C4B | 0.4046 (6) | 0.5298 (3) | 0.7614 (2) | 0.0383 (11) | |
C5B | 0.3146 (7) | 0.4980 (4) | 0.7110 (2) | 0.0589 (16) | |
H5B | 0.3073 | 0.5432 | 0.6921 | 0.071* | |
C6B | 0.2320 (7) | 0.4059 (4) | 0.6843 (2) | 0.0561 (15) | |
C7B | 0.1338 (9) | 0.3750 (6) | 0.6310 (3) | 0.082 (2) | |
C8B | 0.0819 (7) | 0.2819 (5) | 0.6205 (3) | 0.0653 (16) | |
C9B | 0.1404 (6) | 0.2551 (4) | 0.6654 (2) | 0.0516 (13) | |
C10B | 0.1169 (6) | 0.1632 (4) | 0.6708 (2) | 0.0503 (13) | |
H10B | 0.0581 | 0.1142 | 0.6403 | 0.060* | |
C11B | 0.1694 (6) | 0.1366 (4) | 0.7153 (3) | 0.0514 (13) | |
C12B | 0.1381 (6) | 0.0395 (4) | 0.7184 (3) | 0.0539 (14) | |
C13B | 0.2034 (6) | 0.0440 (4) | 0.7686 (3) | 0.0598 (15) | |
C14B | 0.2794 (6) | 0.1415 (3) | 0.7970 (3) | 0.0441 (12) | |
C15B | 0.3646 (6) | 0.1755 (4) | 0.8474 (2) | 0.0456 (12) | |
H15B | 0.3715 | 0.1307 | 0.8667 | 0.055* | |
C16B | 0.4423 (6) | 0.2656 (3) | 0.8746 (2) | 0.0411 (11) | |
C17B | 0.5291 (6) | 0.2976 (4) | 0.9285 (2) | 0.0408 (12) | |
C18B | 0.5896 (6) | 0.3920 (4) | 0.9391 (2) | 0.0412 (12) | |
C19B | 0.5374 (5) | 0.4160 (3) | 0.89073 (19) | 0.0331 (10) | |
C20B | 0.5747 (6) | 0.5041 (3) | 0.8839 (2) | 0.0367 (11) | |
H20B | 0.6421 | 0.5509 | 0.9130 | 0.044* | |
C21B | 0.6787 (7) | 0.7044 (4) | 0.8757 (3) | 0.0586 (16) | |
H21D | 0.6868 | 0.7615 | 0.8643 | 0.088* | |
H21E | 0.7787 | 0.6868 | 0.8757 | 0.088* | |
H21F | 0.6440 | 0.7166 | 0.9138 | 0.088* | |
C22B | 0.4876 (7) | 0.7045 (4) | 0.7630 (3) | 0.0570 (15) | |
H22C | 0.5062 | 0.6832 | 0.7225 | 0.068* | |
H22D | 0.5709 | 0.7584 | 0.7826 | 0.068* | |
C23B | 0.3371 (7) | 0.7375 (4) | 0.7683 (3) | 0.0615 (15) | |
H23C | 0.3354 | 0.7820 | 0.7463 | 0.074* | |
H23D | 0.2532 | 0.6825 | 0.7516 | 0.074* | |
C24B | 0.3089 (7) | 0.7848 (4) | 0.8280 (3) | 0.0548 (14) | |
C25B | 0.1153 (8) | 0.8158 (5) | 0.8900 (3) | 0.081 (2) | |
H25D | 0.0041 | 0.8092 | 0.8880 | 0.122* | |
H25E | 0.1634 | 0.8829 | 0.9022 | 0.122* | |
H25F | 0.1478 | 0.7863 | 0.9172 | 0.122* | |
C26B | 0.1651 (19) | 0.4276 (10) | 0.5846 (6) | 0.094 (4) | 0.563 (8) |
H26C | 0.2742 | 0.4569 | 0.5866 | 0.113* | 0.563 (8) |
H26D | 0.1314 | 0.3844 | 0.5459 | 0.113* | 0.563 (8) |
C27B | 0.0628 (18) | 0.5043 (12) | 0.6037 (6) | 0.101 (5) | 0.563 (8) |
H27C | −0.0470 | 0.4749 | 0.5983 | 0.121* | 0.563 (8) |
H27D | 0.0898 | 0.5430 | 0.6438 | 0.121* | 0.563 (8) |
C28B | 0.104 (2) | 0.5647 (14) | 0.5626 (8) | 0.143 (8) | 0.563 (8) |
O3B | 0.0073 (13) | 0.5961 (11) | 0.5466 (5) | 0.153 (5) | 0.563 (8) |
O4B | 0.238 (2) | 0.6145 (10) | 0.5744 (8) | 0.107 (5) | 0.563 (8) |
C29B | 0.243 (4) | 0.6944 (17) | 0.5540 (14) | 0.137 (10) | 0.563 (8) |
H29D | 0.3266 | 0.7456 | 0.5751 | 0.206* | 0.563 (8) |
H29E | 0.1461 | 0.7160 | 0.5592 | 0.206* | 0.563 (8) |
H29F | 0.2596 | 0.6759 | 0.5136 | 0.206* | 0.563 (8) |
C26' | 0.0749 (12) | 0.4458 (10) | 0.6079 (5) | 0.042 (3) | 0.437 (8) |
H26E | 0.0486 | 0.4970 | 0.6394 | 0.050* | 0.437 (8) |
H26F | −0.0178 | 0.4143 | 0.5817 | 0.050* | 0.437 (8) |
C27' | 0.2056 (13) | 0.4878 (12) | 0.5755 (6) | 0.058 (3) | 0.437 (8) |
H27E | 0.3064 | 0.4841 | 0.5912 | 0.070* | 0.437 (8) |
H27F | 0.1918 | 0.4506 | 0.5348 | 0.070* | 0.437 (8) |
C28' | 0.199 (5) | 0.5939 (15) | 0.5826 (9) | 0.101 (9) | 0.437 (8) |
O3' | 0.182 (3) | 0.6510 (14) | 0.6250 (8) | 0.192 (9) | 0.437 (8) |
O4' | 0.263 (2) | 0.6261 (13) | 0.5455 (7) | 0.106 (6) | 0.437 (8) |
C29' | 0.262 (3) | 0.7193 (15) | 0.5421 (12) | 0.079 (6) | 0.437 (8) |
H29G | 0.2367 | 0.7153 | 0.5027 | 0.119* | 0.437 (8) |
H29H | 0.3627 | 0.7595 | 0.5556 | 0.119* | 0.437 (8) |
H29I | 0.1852 | 0.7463 | 0.5656 | 0.119* | 0.437 (8) |
C30B | −0.0269 (8) | 0.2160 (6) | 0.5709 (3) | 0.092 (3) | |
H30D | −0.0559 | 0.2518 | 0.5467 | 0.137* | |
H30E | −0.1183 | 0.1875 | 0.5851 | 0.137* | |
H30F | 0.0234 | 0.1663 | 0.5488 | 0.137* | |
C31B | 0.0500 (8) | −0.0416 (4) | 0.6744 (3) | 0.085 (2) | |
H31A | −0.0233 | −0.0307 | 0.6500 | 0.102* | |
C32B | 0.0657 (12) | −0.1271 (6) | 0.6666 (5) | 0.144 (4) | |
H32C | 0.1382 | −0.1401 | 0.6903 | 0.173* | |
H32D | 0.0049 | −0.1771 | 0.6372 | 0.173* | |
C33B | 0.1970 (8) | −0.0329 (4) | 0.7943 (4) | 0.083 (2) | |
H33D | 0.1253 | −0.0891 | 0.7708 | 0.125* | |
H33E | 0.1629 | −0.0127 | 0.8324 | 0.125* | |
H33F | 0.2987 | −0.0477 | 0.7966 | 0.125* | |
C34B | 0.5528 (6) | 0.2367 (4) | 0.9626 (3) | 0.0531 (15) | |
H34B | 0.5424 | 0.1712 | 0.9432 | 0.064* | |
C35B | 0.5879 (8) | 0.2656 (5) | 1.0186 (3) | 0.083 (2) | |
H35C | 0.5994 | 0.3305 | 1.0395 | 0.100* | |
H35D | 0.6014 | 0.2213 | 1.0374 | 0.100* | |
C36B | 0.6900 (6) | 0.4586 (4) | 0.9896 (2) | 0.0527 (15) | |
H36D | 0.7454 | 0.4229 | 1.0072 | 0.079* | |
H36E | 0.6273 | 0.4925 | 1.0170 | 0.079* | |
H36F | 0.7631 | 0.5038 | 0.9775 | 0.079* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Fe1A | 0.0255 (4) | 0.0523 (5) | 0.0342 (4) | 0.0090 (3) | 0.0061 (3) | 0.0095 (3) |
O1 | 0.0274 (18) | 0.043 (2) | 0.0416 (19) | 0.0056 (15) | 0.0083 (15) | 0.0114 (16) |
O1A | 0.058 (3) | 0.055 (3) | 0.136 (4) | 0.024 (2) | 0.016 (3) | 0.045 (3) |
O2A | 0.054 (3) | 0.043 (2) | 0.092 (3) | 0.0096 (19) | 0.006 (2) | 0.026 (2) |
O3A | 0.098 (4) | 0.101 (4) | 0.050 (3) | 0.014 (3) | −0.011 (3) | 0.026 (3) |
O4A | 0.055 (3) | 0.077 (3) | 0.057 (2) | 0.005 (2) | −0.004 (2) | 0.034 (2) |
N1A | 0.030 (2) | 0.042 (3) | 0.049 (3) | 0.006 (2) | 0.008 (2) | −0.004 (2) |
N2A | 0.022 (2) | 0.038 (2) | 0.044 (2) | 0.0060 (17) | 0.0039 (18) | 0.015 (2) |
N3A | 0.033 (2) | 0.082 (4) | 0.050 (3) | 0.015 (2) | 0.012 (2) | 0.038 (3) |
N4A | 0.043 (3) | 0.103 (4) | 0.036 (3) | 0.022 (3) | 0.005 (2) | 0.017 (3) |
C1A | 0.042 (3) | 0.056 (4) | 0.055 (4) | 0.002 (3) | 0.000 (3) | −0.018 (3) |
C2A | 0.052 (4) | 0.035 (3) | 0.079 (4) | 0.004 (3) | 0.017 (3) | −0.003 (3) |
C3A | 0.035 (3) | 0.032 (3) | 0.086 (4) | 0.001 (2) | 0.021 (3) | −0.002 (3) |
C4A | 0.030 (3) | 0.032 (3) | 0.060 (3) | 0.007 (2) | 0.010 (3) | 0.008 (3) |
C5A | 0.024 (3) | 0.036 (3) | 0.051 (3) | 0.007 (2) | 0.007 (2) | 0.016 (2) |
C6A | 0.020 (2) | 0.037 (3) | 0.044 (3) | 0.007 (2) | 0.008 (2) | 0.011 (2) |
C7A | 0.022 (2) | 0.040 (3) | 0.043 (3) | 0.008 (2) | 0.009 (2) | 0.009 (2) |
C8A | 0.026 (3) | 0.035 (3) | 0.047 (3) | 0.002 (2) | 0.004 (2) | 0.008 (2) |
C9A | 0.026 (3) | 0.035 (3) | 0.046 (3) | 0.004 (2) | 0.009 (2) | 0.018 (2) |
C10A | 0.032 (3) | 0.046 (3) | 0.065 (4) | 0.004 (2) | 0.004 (3) | 0.028 (3) |
C11A | 0.038 (3) | 0.067 (4) | 0.075 (4) | 0.020 (3) | 0.023 (3) | 0.050 (4) |
C12A | 0.048 (4) | 0.099 (5) | 0.115 (5) | 0.028 (3) | 0.030 (3) | 0.086 (4) |
C13A | 0.047 (4) | 0.148 (7) | 0.110 (5) | 0.038 (4) | 0.024 (3) | 0.099 (5) |
C14A | 0.041 (3) | 0.116 (6) | 0.071 (4) | 0.028 (4) | 0.016 (3) | 0.064 (4) |
C15A | 0.045 (4) | 0.176 (9) | 0.042 (4) | 0.044 (5) | 0.009 (3) | 0.055 (5) |
C16A | 0.060 (4) | 0.111 (6) | 0.051 (4) | 0.019 (4) | 0.011 (3) | 0.023 (4) |
C17A | 0.047 (4) | 0.148 (6) | 0.040 (3) | 0.028 (5) | −0.002 (3) | −0.004 (4) |
C18A | 0.058 (4) | 0.134 (6) | 0.065 (5) | 0.026 (5) | −0.005 (4) | −0.015 (5) |
C19A | 0.037 (3) | 0.087 (5) | 0.043 (4) | −0.003 (3) | −0.001 (3) | −0.031 (4) |
C20A | 0.062 (4) | 0.056 (4) | 0.075 (5) | 0.007 (3) | 0.004 (4) | −0.009 (4) |
C21A | 0.091 (6) | 0.048 (4) | 0.119 (7) | −0.017 (4) | 0.009 (5) | −0.004 (4) |
C22A | 0.055 (4) | 0.032 (3) | 0.093 (5) | 0.013 (3) | 0.016 (3) | 0.022 (3) |
C23A | 0.044 (3) | 0.037 (3) | 0.092 (5) | 0.010 (3) | 0.014 (3) | 0.024 (3) |
C24A | 0.040 (3) | 0.035 (3) | 0.101 (5) | 0.003 (3) | 0.002 (3) | 0.027 (3) |
C25A | 0.075 (5) | 0.067 (4) | 0.104 (6) | 0.010 (4) | 0.003 (4) | 0.052 (4) |
C26A | 0.034 (3) | 0.043 (3) | 0.044 (3) | 0.011 (2) | 0.003 (2) | 0.015 (2) |
C27A | 0.038 (3) | 0.070 (4) | 0.045 (3) | 0.015 (3) | 0.009 (2) | 0.017 (3) |
C28A | 0.044 (3) | 0.077 (5) | 0.048 (4) | 0.009 (3) | 0.007 (3) | 0.024 (3) |
C29A | 0.082 (5) | 0.081 (5) | 0.082 (5) | 0.010 (4) | −0.002 (4) | 0.048 (4) |
C30A | 0.045 (3) | 0.038 (3) | 0.069 (4) | 0.002 (3) | 0.001 (3) | 0.007 (3) |
C31A | 0.064 (5) | 0.106 (5) | 0.177 (7) | 0.022 (4) | 0.034 (5) | 0.103 (5) |
C32A | 0.263 (15) | 0.191 (11) | 0.263 (12) | 0.006 (11) | 0.022 (13) | 0.009 (9) |
C33A | 0.086 (6) | 0.185 (9) | 0.158 (7) | 0.038 (6) | 0.008 (5) | 0.130 (7) |
C34A | 0.090 (6) | 0.212 (9) | 0.065 (5) | 0.045 (6) | −0.019 (4) | 0.013 (5) |
C35A | 0.227 (12) | 0.265 (13) | 0.138 (9) | 0.048 (10) | −0.085 (8) | 0.007 (8) |
C36A | 0.085 (5) | 0.130 (6) | 0.088 (5) | 0.036 (4) | −0.047 (5) | −0.057 (5) |
Fe1B | 0.0237 (4) | 0.0275 (4) | 0.0428 (4) | 0.0048 (3) | 0.0078 (3) | 0.0081 (3) |
O1B | 0.049 (2) | 0.053 (3) | 0.092 (3) | 0.005 (2) | −0.004 (2) | 0.023 (2) |
O2B | 0.051 (2) | 0.054 (3) | 0.091 (3) | 0.004 (2) | −0.001 (2) | 0.019 (2) |
N1B | 0.032 (2) | 0.0321 (19) | 0.033 (2) | 0.0061 (16) | −0.0027 (16) | 0.0125 (17) |
N2B | 0.032 (2) | 0.037 (2) | 0.043 (2) | 0.0038 (18) | −0.0021 (18) | −0.0004 (18) |
N3B | 0.028 (2) | 0.031 (2) | 0.061 (3) | 0.0032 (17) | 0.0093 (19) | 0.0000 (19) |
N4B | 0.031 (2) | 0.034 (2) | 0.048 (2) | 0.0147 (17) | 0.0169 (17) | 0.0195 (18) |
C1B | 0.028 (2) | 0.030 (2) | 0.034 (2) | 0.0038 (19) | 0.0011 (19) | 0.008 (2) |
C2B | 0.036 (3) | 0.031 (2) | 0.052 (3) | 0.003 (2) | −0.001 (2) | 0.013 (2) |
C3B | 0.045 (3) | 0.032 (3) | 0.053 (3) | 0.006 (2) | 0.007 (2) | 0.021 (2) |
C4B | 0.040 (3) | 0.034 (2) | 0.043 (3) | 0.008 (2) | −0.001 (2) | 0.016 (2) |
C5B | 0.077 (4) | 0.050 (3) | 0.056 (3) | 0.011 (3) | −0.017 (3) | 0.029 (3) |
C6B | 0.054 (4) | 0.065 (3) | 0.042 (3) | 0.010 (3) | −0.014 (3) | 0.010 (3) |
C7B | 0.081 (5) | 0.097 (4) | 0.066 (4) | 0.007 (4) | −0.031 (4) | 0.028 (4) |
C8B | 0.046 (4) | 0.078 (4) | 0.055 (3) | 0.006 (3) | −0.004 (3) | 0.000 (3) |
C9B | 0.027 (3) | 0.069 (3) | 0.046 (3) | 0.013 (3) | 0.003 (2) | −0.002 (3) |
C10B | 0.029 (3) | 0.044 (3) | 0.051 (3) | −0.006 (2) | 0.008 (2) | −0.017 (2) |
C11B | 0.028 (3) | 0.050 (3) | 0.065 (3) | 0.007 (2) | 0.010 (2) | 0.002 (3) |
C12B | 0.031 (3) | 0.031 (3) | 0.082 (4) | 0.001 (2) | 0.014 (3) | −0.005 (3) |
C13B | 0.037 (3) | 0.035 (3) | 0.098 (4) | 0.004 (2) | 0.007 (3) | 0.008 (3) |
C14B | 0.030 (3) | 0.024 (2) | 0.078 (3) | 0.006 (2) | 0.020 (2) | 0.013 (2) |
C15B | 0.036 (3) | 0.037 (3) | 0.068 (3) | 0.011 (2) | 0.012 (2) | 0.020 (2) |
C16B | 0.031 (3) | 0.036 (3) | 0.062 (3) | 0.012 (2) | 0.018 (2) | 0.019 (2) |
C17B | 0.032 (3) | 0.052 (3) | 0.048 (3) | 0.017 (2) | 0.013 (2) | 0.023 (2) |
C18B | 0.039 (3) | 0.047 (3) | 0.048 (3) | 0.021 (2) | 0.015 (2) | 0.021 (2) |
C19B | 0.031 (3) | 0.037 (2) | 0.033 (2) | 0.013 (2) | 0.007 (2) | 0.009 (2) |
C20B | 0.037 (3) | 0.037 (3) | 0.037 (3) | 0.012 (2) | 0.000 (2) | 0.010 (2) |
C21B | 0.056 (4) | 0.034 (3) | 0.071 (4) | −0.010 (3) | −0.009 (3) | 0.008 (3) |
C22B | 0.065 (4) | 0.045 (3) | 0.073 (4) | 0.011 (3) | 0.008 (3) | 0.035 (3) |
C23B | 0.066 (4) | 0.051 (3) | 0.081 (4) | 0.018 (3) | 0.002 (3) | 0.037 (3) |
C24B | 0.051 (3) | 0.033 (3) | 0.085 (4) | 0.009 (3) | −0.003 (3) | 0.026 (3) |
C25B | 0.055 (4) | 0.081 (5) | 0.097 (5) | 0.011 (4) | 0.010 (4) | 0.013 (4) |
C26B | 0.098 (11) | 0.119 (9) | 0.065 (8) | 0.026 (8) | −0.011 (8) | 0.026 (7) |
C27B | 0.109 (11) | 0.123 (11) | 0.075 (9) | 0.037 (8) | −0.011 (8) | 0.030 (8) |
C28B | 0.136 (11) | 0.144 (12) | 0.140 (14) | −0.043 (8) | −0.102 (11) | 0.082 (11) |
O3B | 0.103 (7) | 0.248 (14) | 0.151 (10) | 0.000 (8) | −0.024 (7) | 0.151 (10) |
O4B | 0.091 (8) | 0.105 (9) | 0.119 (14) | 0.024 (7) | −0.016 (9) | 0.025 (8) |
C29B | 0.151 (19) | 0.118 (14) | 0.14 (2) | 0.000 (12) | 0.020 (14) | 0.049 (14) |
C26' | 0.016 (6) | 0.086 (8) | 0.023 (6) | 0.021 (5) | 0.013 (4) | 0.009 (6) |
C27' | 0.020 (6) | 0.124 (9) | 0.052 (8) | 0.035 (7) | 0.018 (5) | 0.045 (7) |
C28' | 0.13 (2) | 0.102 (10) | 0.062 (12) | −0.005 (12) | 0.014 (13) | 0.023 (9) |
O3' | 0.28 (2) | 0.149 (12) | 0.153 (13) | 0.077 (14) | 0.101 (14) | 0.029 (10) |
O4' | 0.124 (12) | 0.135 (11) | 0.091 (10) | 0.047 (10) | 0.022 (8) | 0.068 (10) |
C29' | 0.070 (12) | 0.099 (12) | 0.070 (11) | 0.023 (11) | 0.019 (9) | 0.023 (10) |
C30B | 0.076 (5) | 0.112 (6) | 0.057 (4) | 0.003 (5) | −0.026 (4) | −0.005 (4) |
C31B | 0.069 (5) | 0.036 (4) | 0.119 (6) | 0.000 (3) | 0.000 (4) | −0.015 (4) |
C32B | 0.136 (9) | 0.067 (6) | 0.178 (11) | −0.009 (6) | 0.025 (8) | −0.021 (6) |
C33B | 0.066 (4) | 0.029 (3) | 0.155 (7) | 0.007 (3) | 0.006 (5) | 0.031 (4) |
C34B | 0.055 (4) | 0.063 (4) | 0.061 (4) | 0.025 (3) | 0.011 (3) | 0.040 (3) |
C35B | 0.089 (5) | 0.082 (5) | 0.087 (5) | −0.003 (4) | −0.012 (4) | 0.051 (4) |
C36B | 0.052 (4) | 0.071 (4) | 0.042 (3) | 0.031 (3) | 0.004 (3) | 0.018 (3) |
Fe1A—O1 | 1.748 (3) | O2B—C25B | 1.444 (8) |
Fe1A—N3A | 2.065 (5) | N1B—C4B | 1.366 (6) |
Fe1A—N2A | 2.067 (4) | N1B—C1B | 1.381 (6) |
Fe1A—N1A | 2.087 (5) | N2B—C6B | 1.348 (7) |
Fe1A—N4A | 2.091 (5) | N2B—C9B | 1.379 (7) |
O1—Fe1B | 1.748 (3) | N3B—C11B | 1.327 (7) |
O1A—C24A | 1.209 (6) | N3B—C14B | 1.418 (7) |
O2A—C24A | 1.324 (7) | N4B—C19B | 1.372 (6) |
O2A—C25A | 1.442 (7) | N4B—C16B | 1.383 (6) |
O3A—C28A | 1.210 (7) | C1B—C20B | 1.370 (6) |
O4A—C28A | 1.342 (7) | C1B—C2B | 1.450 (6) |
O4A—C29A | 1.448 (7) | C2B—C3B | 1.335 (7) |
N1A—C4A | 1.363 (7) | C2B—C21B | 1.494 (7) |
N1A—C1A | 1.375 (7) | C3B—C4B | 1.455 (7) |
N2A—C6A | 1.362 (6) | C3B—C22B | 1.513 (7) |
N2A—C9A | 1.369 (6) | C4B—C5B | 1.375 (7) |
N3A—C14A | 1.372 (7) | C5B—C6B | 1.407 (8) |
N3A—C11A | 1.372 (8) | C5B—H5B | 0.9500 |
N4A—C16A | 1.340 (9) | C6B—C7B | 1.470 (8) |
N4A—C19A | 1.401 (9) | C7B—C8B | 1.347 (10) |
C1A—C20A | 1.360 (9) | C7B—C26' | 1.522 (16) |
C1A—C2A | 1.434 (9) | C7B—C26B | 1.592 (10) |
C2A—C3A | 1.348 (9) | C8B—C9B | 1.415 (9) |
C2A—C21A | 1.517 (8) | C8B—C30B | 1.518 (8) |
C3A—C4A | 1.456 (7) | C9B—C10B | 1.418 (8) |
C3A—C22A | 1.498 (9) | C10B—C11B | 1.383 (8) |
C4A—C5A | 1.385 (7) | C10B—H10B | 0.9500 |
C5A—C6A | 1.378 (6) | C11B—C12B | 1.475 (8) |
C5A—H5A | 0.9500 | C12B—C13B | 1.339 (9) |
C6A—C7A | 1.444 (7) | C12B—C31B | 1.456 (7) |
C7A—C8A | 1.355 (7) | C13B—C14B | 1.459 (7) |
C7A—C26A | 1.493 (7) | C13B—C33B | 1.482 (9) |
C8A—C9A | 1.443 (7) | C14B—C15B | 1.354 (8) |
C8A—C30A | 1.507 (7) | C15B—C16B | 1.372 (7) |
C9A—C10A | 1.397 (7) | C15B—H15B | 0.9500 |
C10A—C11A | 1.377 (8) | C16B—C17B | 1.429 (7) |
C10A—H10A | 0.9500 | C17B—C18B | 1.376 (7) |
C11A—C12A | 1.458 (8) | C17B—C34B | 1.467 (7) |
C12A—C13A | 1.333 (10) | C18B—C19B | 1.446 (7) |
C12A—C31A | 1.442 (8) | C18B—C36B | 1.499 (8) |
C13A—C14A | 1.453 (11) | C19B—C20B | 1.379 (7) |
C13A—C33A | 1.542 (9) | C20B—H20B | 0.9500 |
C14A—C15A | 1.409 (10) | C21B—H21D | 0.9800 |
C15A—C16A | 1.386 (11) | C21B—H21E | 0.9800 |
C15A—H15A | 0.9500 | C21B—H21F | 0.9800 |
C16A—C17A | 1.469 (10) | C22B—C23B | 1.516 (8) |
C17A—C18A | 1.314 (12) | C22B—H22C | 0.9900 |
C17A—C34A | 1.498 (12) | C22B—H22D | 0.9900 |
C18A—C19A | 1.457 (10) | C23B—C24B | 1.491 (9) |
C18A—C36A | 1.542 (12) | C23B—H23C | 0.9900 |
C19A—C20A | 1.354 (10) | C23B—H23D | 0.9900 |
C20A—H20A | 0.9500 | C25B—H25D | 0.9800 |
C21A—H21A | 0.9800 | C25B—H25E | 0.9800 |
C21A—H21B | 0.9800 | C25B—H25F | 0.9800 |
C21A—H21C | 0.9800 | C26B—C27B | 1.580 (10) |
C22A—C23A | 1.514 (8) | C26B—H26C | 0.9900 |
C22A—H22A | 0.9900 | C26B—H26D | 0.9900 |
C22A—H22B | 0.9900 | C27B—C28B | 1.576 (19) |
C23A—C24A | 1.510 (8) | C27B—H27C | 0.9900 |
C23A—H23A | 0.9900 | C27B—H27D | 0.9900 |
C23A—H23B | 0.9900 | C28B—O3B | 1.177 (18) |
C25A—H25A | 0.9800 | C28B—O4B | 1.269 (19) |
C25A—H25B | 0.9800 | O4B—C29B | 1.443 (15) |
C25A—H25C | 0.9800 | C29B—H29D | 0.9800 |
C26A—C27A | 1.544 (7) | C29B—H29E | 0.9800 |
C26A—H26A | 0.9900 | C29B—H29F | 0.9800 |
C26A—H26B | 0.9900 | C26'—C27' | 1.586 (10) |
C27A—C28A | 1.497 (8) | C26'—H26E | 0.9900 |
C27A—H27A | 0.9900 | C26'—H26F | 0.9900 |
C27A—H27B | 0.9900 | C27'—C28' | 1.578 (19) |
C29A—H29A | 0.9800 | C27'—H27E | 0.9900 |
C29A—H29B | 0.9800 | C27'—H27F | 0.9900 |
C29A—H29C | 0.9800 | C28'—O3' | 1.179 (18) |
C30A—H30A | 0.9800 | C28'—O4' | 1.271 (19) |
C30A—H30B | 0.9800 | O4'—C29' | 1.444 (15) |
C30A—H30C | 0.9800 | C29'—H29G | 0.9800 |
C31A—C32A | 1.257 (10) | C29'—H29H | 0.9800 |
C31A—H31B | 0.9500 | C29'—H29I | 0.9800 |
C32A—H32A | 0.9500 | C30B—H30D | 0.9800 |
C32A—H32B | 0.9500 | C30B—H30E | 0.9800 |
C33A—H33A | 0.9800 | C30B—H30F | 0.9800 |
C33A—H33B | 0.9800 | C31B—C32B | 1.287 (9) |
C33A—H33C | 0.9800 | C31B—H31A | 0.9500 |
C34A—C35A | 1.350 (15) | C32B—H32C | 0.9500 |
C34A—H34A | 0.9500 | C32B—H32D | 0.9500 |
C35A—H35A | 0.9500 | C33B—H33D | 0.9800 |
C35A—H35B | 0.9500 | C33B—H33E | 0.9800 |
C36A—H36A | 0.9800 | C33B—H33F | 0.9800 |
C36A—H36B | 0.9800 | C34B—C35B | 1.338 (9) |
C36A—H36C | 0.9800 | C34B—H34B | 0.9500 |
Fe1B—N2B | 2.062 (4) | C35B—H35C | 0.9500 |
Fe1B—N1B | 2.068 (4) | C35B—H35D | 0.9500 |
Fe1B—N3B | 2.077 (4) | C36B—H36D | 0.9800 |
Fe1B—N4B | 2.097 (4) | C36B—H36E | 0.9800 |
O1B—C24B | 1.203 (7) | C36B—H36F | 0.9800 |
O2B—C24B | 1.332 (7) | ||
O1—Fe1A—N3A | 102.35 (16) | C4B—N1B—Fe1B | 125.8 (3) |
O1—Fe1A—N2A | 100.60 (15) | C1B—N1B—Fe1B | 125.2 (3) |
N3A—Fe1A—N2A | 87.54 (17) | C6B—N2B—C9B | 106.6 (5) |
O1—Fe1A—N1A | 100.18 (16) | C6B—N2B—Fe1B | 126.2 (3) |
N3A—Fe1A—N1A | 157.46 (17) | C9B—N2B—Fe1B | 125.7 (4) |
N2A—Fe1A—N1A | 88.15 (16) | C11B—N3B—C14B | 107.1 (4) |
O1—Fe1A—N4A | 102.41 (17) | C11B—N3B—Fe1B | 125.9 (4) |
N3A—Fe1A—N4A | 89.0 (2) | C14B—N3B—Fe1B | 124.5 (3) |
N2A—Fe1A—N4A | 156.93 (17) | C19B—N4B—C16B | 105.6 (4) |
N1A—Fe1A—N4A | 86.3 (2) | C19B—N4B—Fe1B | 125.6 (3) |
Fe1A—O1—Fe1B | 170.5 (2) | C16B—N4B—Fe1B | 127.0 (3) |
C24A—O2A—C25A | 115.6 (5) | C20B—C1B—N1B | 124.8 (4) |
C28A—O4A—C29A | 115.8 (5) | C20B—C1B—C2B | 125.7 (4) |
C4A—N1A—C1A | 105.5 (5) | N1B—C1B—C2B | 109.5 (4) |
C4A—N1A—Fe1A | 124.1 (3) | C3B—C2B—C1B | 107.2 (4) |
C1A—N1A—Fe1A | 126.0 (4) | C3B—C2B—C21B | 129.0 (5) |
C6A—N2A—C9A | 105.8 (4) | C1B—C2B—C21B | 123.7 (5) |
C6A—N2A—Fe1A | 125.1 (3) | C2B—C3B—C4B | 107.3 (4) |
C9A—N2A—Fe1A | 126.1 (3) | C2B—C3B—C22B | 129.6 (5) |
C14A—N3A—C11A | 107.6 (5) | C4B—C3B—C22B | 123.0 (5) |
C14A—N3A—Fe1A | 125.2 (5) | N1B—C4B—C5B | 124.2 (5) |
C11A—N3A—Fe1A | 124.7 (3) | N1B—C4B—C3B | 109.7 (4) |
C16A—N4A—C19A | 107.8 (6) | C5B—C4B—C3B | 126.1 (5) |
C16A—N4A—Fe1A | 125.0 (5) | C4B—C5B—C6B | 127.1 (5) |
C19A—N4A—Fe1A | 123.8 (4) | C4B—C5B—H5B | 116.4 |
C20A—C1A—N1A | 123.6 (7) | C6B—C5B—H5B | 116.4 |
C20A—C1A—C2A | 125.7 (6) | N2B—C6B—C5B | 124.6 (5) |
N1A—C1A—C2A | 110.5 (5) | N2B—C6B—C7B | 109.8 (6) |
C3A—C2A—C1A | 107.3 (5) | C5B—C6B—C7B | 125.6 (6) |
C3A—C2A—C21A | 127.9 (7) | C8B—C7B—C6B | 105.4 (6) |
C1A—C2A—C21A | 124.7 (6) | C8B—C7B—C26' | 130.7 (7) |
C2A—C3A—C4A | 106.1 (6) | C6B—C7B—C26' | 121.2 (8) |
C2A—C3A—C22A | 128.8 (5) | C8B—C7B—C26B | 126.0 (8) |
C4A—C3A—C22A | 125.0 (5) | C6B—C7B—C26B | 120.8 (8) |
N1A—C4A—C5A | 124.7 (5) | C7B—C8B—C9B | 108.4 (6) |
N1A—C4A—C3A | 110.5 (5) | C7B—C8B—C30B | 126.8 (7) |
C5A—C4A—C3A | 124.7 (5) | C9B—C8B—C30B | 124.8 (7) |
C6A—C5A—C4A | 127.5 (5) | N2B—C9B—C8B | 109.8 (6) |
C6A—C5A—H5A | 116.3 | N2B—C9B—C10B | 123.0 (5) |
C4A—C5A—H5A | 116.3 | C8B—C9B—C10B | 127.2 (5) |
N2A—C6A—C5A | 125.1 (5) | C11B—C10B—C9B | 127.8 (5) |
N2A—C6A—C7A | 110.4 (4) | C11B—C10B—H10B | 116.1 |
C5A—C6A—C7A | 124.5 (5) | C9B—C10B—H10B | 116.1 |
C8A—C7A—C6A | 106.9 (4) | N3B—C11B—C10B | 124.4 (5) |
C8A—C7A—C26A | 129.2 (5) | N3B—C11B—C12B | 110.8 (5) |
C6A—C7A—C26A | 123.8 (4) | C10B—C11B—C12B | 124.7 (5) |
C7A—C8A—C9A | 106.3 (4) | C13B—C12B—C31B | 129.4 (6) |
C7A—C8A—C30A | 127.4 (5) | C13B—C12B—C11B | 106.3 (5) |
C9A—C8A—C30A | 126.3 (5) | C31B—C12B—C11B | 124.3 (6) |
N2A—C9A—C10A | 124.0 (5) | C12B—C13B—C14B | 108.2 (5) |
N2A—C9A—C8A | 110.6 (4) | C12B—C13B—C33B | 128.1 (6) |
C10A—C9A—C8A | 125.3 (5) | C14B—C13B—C33B | 123.7 (6) |
C11A—C10A—C9A | 126.4 (5) | C15B—C14B—N3B | 125.2 (5) |
C11A—C10A—H10A | 116.8 | C15B—C14B—C13B | 127.1 (5) |
C9A—C10A—H10A | 116.8 | N3B—C14B—C13B | 107.6 (5) |
N3A—C11A—C10A | 125.6 (5) | C14B—C15B—C16B | 129.0 (5) |
N3A—C11A—C12A | 108.6 (5) | C14B—C15B—H15B | 115.5 |
C10A—C11A—C12A | 125.8 (6) | C16B—C15B—H15B | 115.5 |
C13A—C12A—C31A | 126.6 (7) | C15B—C16B—N4B | 123.0 (5) |
C13A—C12A—C11A | 107.4 (6) | C15B—C16B—C17B | 126.5 (5) |
C31A—C12A—C11A | 125.9 (7) | N4B—C16B—C17B | 110.5 (5) |
C12A—C13A—C14A | 107.9 (6) | C18B—C17B—C16B | 107.1 (4) |
C12A—C13A—C33A | 128.9 (8) | C18B—C17B—C34B | 128.4 (5) |
C14A—C13A—C33A | 123.2 (8) | C16B—C17B—C34B | 124.4 (5) |
N3A—C14A—C15A | 123.3 (7) | C17B—C18B—C19B | 105.9 (5) |
N3A—C14A—C13A | 108.5 (6) | C17B—C18B—C36B | 128.5 (5) |
C15A—C14A—C13A | 128.2 (6) | C19B—C18B—C36B | 125.5 (5) |
C16A—C15A—C14A | 129.0 (6) | N4B—C19B—C20B | 124.5 (4) |
C16A—C15A—H15A | 115.5 | N4B—C19B—C18B | 110.7 (4) |
C14A—C15A—H15A | 115.5 | C20B—C19B—C18B | 124.8 (5) |
N4A—C16A—C15A | 124.3 (7) | C1B—C20B—C19B | 127.5 (5) |
N4A—C16A—C17A | 109.0 (8) | C1B—C20B—H20B | 116.2 |
C15A—C16A—C17A | 126.7 (8) | C19B—C20B—H20B | 116.2 |
C18A—C17A—C16A | 107.6 (7) | C2B—C21B—H21D | 109.5 |
C18A—C17A—C34A | 132.8 (9) | C2B—C21B—H21E | 109.5 |
C16A—C17A—C34A | 119.5 (9) | H21D—C21B—H21E | 109.5 |
C17A—C18A—C19A | 108.3 (8) | C2B—C21B—H21F | 109.5 |
C17A—C18A—C36A | 129.2 (8) | H21D—C21B—H21F | 109.5 |
C19A—C18A—C36A | 122.2 (9) | H21E—C21B—H21F | 109.5 |
C20A—C19A—N4A | 125.2 (6) | C3B—C22B—C23B | 112.9 (5) |
C20A—C19A—C18A | 127.5 (8) | C3B—C22B—H22C | 109.0 |
N4A—C19A—C18A | 107.3 (8) | C23B—C22B—H22C | 109.0 |
C19A—C20A—C1A | 128.4 (7) | C3B—C22B—H22D | 109.0 |
C19A—C20A—H20A | 115.8 | C23B—C22B—H22D | 109.0 |
C1A—C20A—H20A | 115.8 | H22C—C22B—H22D | 107.8 |
C2A—C21A—H21A | 109.5 | C24B—C23B—C22B | 113.4 (5) |
C2A—C21A—H21B | 109.5 | C24B—C23B—H23C | 108.9 |
H21A—C21A—H21B | 109.5 | C22B—C23B—H23C | 108.9 |
C2A—C21A—H21C | 109.5 | C24B—C23B—H23D | 108.9 |
H21A—C21A—H21C | 109.5 | C22B—C23B—H23D | 108.9 |
H21B—C21A—H21C | 109.5 | H23C—C23B—H23D | 107.7 |
C3A—C22A—C23A | 111.5 (5) | O1B—C24B—O2B | 123.1 (6) |
C3A—C22A—H22A | 109.3 | O1B—C24B—C23B | 125.9 (6) |
C23A—C22A—H22A | 109.3 | O2B—C24B—C23B | 110.9 (6) |
C3A—C22A—H22B | 109.3 | O2B—C25B—H25D | 109.5 |
C23A—C22A—H22B | 109.3 | O2B—C25B—H25E | 109.5 |
H22A—C22A—H22B | 108.0 | H25D—C25B—H25E | 109.5 |
C24A—C23A—C22A | 113.9 (5) | O2B—C25B—H25F | 109.5 |
C24A—C23A—H23A | 108.8 | H25D—C25B—H25F | 109.5 |
C22A—C23A—H23A | 108.8 | H25E—C25B—H25F | 109.5 |
C24A—C23A—H23B | 108.8 | C27B—C26B—C7B | 100.4 (10) |
C22A—C23A—H23B | 108.8 | C27B—C26B—H26C | 111.7 |
H23A—C23A—H23B | 107.7 | C7B—C26B—H26C | 111.7 |
O1A—C24A—O2A | 124.1 (6) | C27B—C26B—H26D | 111.7 |
O1A—C24A—C23A | 123.7 (7) | C7B—C26B—H26D | 111.7 |
O2A—C24A—C23A | 112.2 (5) | H26C—C26B—H26D | 109.5 |
O2A—C25A—H25A | 109.5 | C28B—C27B—C26B | 101.8 (12) |
O2A—C25A—H25B | 109.5 | C28B—C27B—H27C | 111.4 |
H25A—C25A—H25B | 109.5 | C26B—C27B—H27C | 111.4 |
O2A—C25A—H25C | 109.5 | C28B—C27B—H27D | 111.4 |
H25A—C25A—H25C | 109.5 | C26B—C27B—H27D | 111.4 |
H25B—C25A—H25C | 109.5 | H27C—C27B—H27D | 109.3 |
C7A—C26A—C27A | 111.9 (4) | O3B—C28B—O4B | 118.5 (18) |
C7A—C26A—H26A | 109.2 | O3B—C28B—C27B | 117.9 (17) |
C27A—C26A—H26A | 109.2 | O4B—C28B—C27B | 112.6 (16) |
C7A—C26A—H26B | 109.2 | C28B—O4B—C29B | 108 (2) |
C27A—C26A—H26B | 109.2 | O4B—C29B—H29D | 109.5 |
H26A—C26A—H26B | 107.9 | O4B—C29B—H29E | 109.4 |
C28A—C27A—C26A | 111.1 (4) | H29D—C29B—H29E | 109.5 |
C28A—C27A—H27A | 109.4 | O4B—C29B—H29F | 109.5 |
C26A—C27A—H27A | 109.4 | H29D—C29B—H29F | 109.5 |
C28A—C27A—H27B | 109.4 | H29E—C29B—H29F | 109.5 |
C26A—C27A—H27B | 109.4 | C7B—C26'—C27' | 107.8 (9) |
H27A—C27A—H27B | 108.0 | C7B—C26'—H26E | 110.1 |
O3A—C28A—O4A | 122.3 (6) | C27'—C26'—H26E | 110.1 |
O3A—C28A—C27A | 126.1 (6) | C7B—C26'—H26F | 110.1 |
O4A—C28A—C27A | 111.5 (5) | C27'—C26'—H26F | 110.1 |
O4A—C29A—H29A | 109.5 | H26E—C26'—H26F | 108.5 |
O4A—C29A—H29B | 109.5 | C28'—C27'—C26' | 109.3 (13) |
H29A—C29A—H29B | 109.5 | C28'—C27'—H27E | 109.8 |
O4A—C29A—H29C | 109.5 | C26'—C27'—H27E | 109.8 |
H29A—C29A—H29C | 109.5 | C28'—C27'—H27F | 109.8 |
H29B—C29A—H29C | 109.5 | C26'—C27'—H27F | 109.8 |
C8A—C30A—H30A | 109.5 | H27E—C27'—H27F | 108.3 |
C8A—C30A—H30B | 109.5 | O3'—C28'—O4' | 116 (2) |
H30A—C30A—H30B | 109.5 | O3'—C28'—C27' | 125.9 (19) |
C8A—C30A—H30C | 109.5 | O4'—C28'—C27' | 115 (2) |
H30A—C30A—H30C | 109.5 | C28'—O4'—C29' | 124 (2) |
H30B—C30A—H30C | 109.5 | O4'—C29'—H29G | 109.5 |
C32A—C31A—C12A | 128.2 (10) | O4'—C29'—H29H | 109.5 |
C32A—C31A—H31B | 115.9 | H29G—C29'—H29H | 109.5 |
C12A—C31A—H31B | 115.9 | O4'—C29'—H29I | 109.5 |
C31A—C32A—H32A | 120.0 | H29G—C29'—H29I | 109.5 |
C31A—C32A—H32B | 120.0 | H29H—C29'—H29I | 109.5 |
H32A—C32A—H32B | 120.0 | C8B—C30B—H30D | 109.5 |
C13A—C33A—H33A | 109.5 | C8B—C30B—H30E | 109.5 |
C13A—C33A—H33B | 109.5 | H30D—C30B—H30E | 109.5 |
H33A—C33A—H33B | 109.5 | C8B—C30B—H30F | 109.5 |
C13A—C33A—H33C | 109.5 | H30D—C30B—H30F | 109.5 |
H33A—C33A—H33C | 109.5 | H30E—C30B—H30F | 109.5 |
H33B—C33A—H33C | 109.5 | C32B—C31B—C12B | 123.8 (8) |
C35A—C34A—C17A | 115.8 (12) | C32B—C31B—H31A | 118.1 |
C35A—C34A—H34A | 122.1 | C12B—C31B—H31A | 118.1 |
C17A—C34A—H34A | 122.1 | C31B—C32B—H32C | 120.0 |
C34A—C35A—H35A | 120.0 | C31B—C32B—H32D | 120.0 |
C34A—C35A—H35B | 120.0 | H32C—C32B—H32D | 120.0 |
H35A—C35A—H35B | 120.0 | C13B—C33B—H33D | 109.5 |
C18A—C36A—H36A | 109.5 | C13B—C33B—H33E | 109.5 |
C18A—C36A—H36B | 109.5 | H33D—C33B—H33E | 109.5 |
H36A—C36A—H36B | 109.5 | C13B—C33B—H33F | 109.5 |
C18A—C36A—H36C | 109.5 | H33D—C33B—H33F | 109.5 |
H36A—C36A—H36C | 109.5 | H33E—C33B—H33F | 109.5 |
H36B—C36A—H36C | 109.5 | C35B—C34B—C17B | 125.4 (6) |
O1—Fe1B—N2B | 102.49 (16) | C35B—C34B—H34B | 117.3 |
O1—Fe1B—N1B | 102.23 (15) | C17B—C34B—H34B | 117.3 |
N2B—Fe1B—N1B | 87.96 (15) | C34B—C35B—H35C | 120.0 |
O1—Fe1B—N3B | 100.98 (15) | C34B—C35B—H35D | 120.0 |
N2B—Fe1B—N3B | 88.04 (18) | H35C—C35B—H35D | 120.0 |
N1B—Fe1B—N3B | 156.77 (16) | C18B—C36B—H36D | 109.5 |
O1—Fe1B—N4B | 101.26 (15) | C18B—C36B—H36E | 109.5 |
N2B—Fe1B—N4B | 156.25 (16) | H36D—C36B—H36E | 109.5 |
N1B—Fe1B—N4B | 87.15 (15) | C18B—C36B—H36F | 109.5 |
N3B—Fe1B—N4B | 87.35 (17) | H36D—C36B—H36F | 109.5 |
C24B—O2B—C25B | 117.0 (5) | H36E—C36B—H36F | 109.5 |
C4B—N1B—C1B | 106.3 (4) | ||
O1—Fe1A—N1A—C4A | −77.0 (4) | N4B—Fe1B—N1B—C1B | 23.8 (4) |
N3A—Fe1A—N1A—C4A | 102.5 (6) | O1—Fe1B—N2B—C6B | −83.3 (5) |
N2A—Fe1A—N1A—C4A | 23.4 (4) | N1B—Fe1B—N2B—C6B | 18.8 (5) |
N4A—Fe1A—N1A—C4A | −179.0 (4) | N3B—Fe1B—N2B—C6B | 175.9 (5) |
O1—Fe1A—N1A—C1A | 76.2 (5) | N4B—Fe1B—N2B—C6B | 97.0 (6) |
N3A—Fe1A—N1A—C1A | −104.3 (6) | O1—Fe1B—N2B—C9B | 80.9 (4) |
N2A—Fe1A—N1A—C1A | 176.7 (5) | N1B—Fe1B—N2B—C9B | −177.0 (4) |
N4A—Fe1A—N1A—C1A | −25.8 (5) | N3B—Fe1B—N2B—C9B | −19.9 (4) |
O1—Fe1A—N2A—C6A | 78.6 (4) | N4B—Fe1B—N2B—C9B | −98.8 (5) |
N3A—Fe1A—N2A—C6A | −179.3 (4) | O1—Fe1B—N3B—C11B | −78.2 (4) |
N1A—Fe1A—N2A—C6A | −21.4 (4) | N2B—Fe1B—N3B—C11B | 24.2 (4) |
N4A—Fe1A—N2A—C6A | −97.5 (6) | N1B—Fe1B—N3B—C11B | 104.4 (5) |
O1—Fe1A—N2A—C9A | −79.0 (4) | N4B—Fe1B—N3B—C11B | −179.1 (4) |
N3A—Fe1A—N2A—C9A | 23.1 (4) | O1—Fe1B—N3B—C14B | 81.5 (4) |
N1A—Fe1A—N2A—C9A | −179.0 (4) | N2B—Fe1B—N3B—C14B | −176.2 (4) |
N4A—Fe1A—N2A—C9A | 104.9 (6) | N1B—Fe1B—N3B—C14B | −95.9 (5) |
O1—Fe1A—N3A—C14A | −83.2 (5) | N4B—Fe1B—N3B—C14B | −19.5 (4) |
N2A—Fe1A—N3A—C14A | 176.5 (5) | O1—Fe1B—N4B—C19B | 81.2 (4) |
N1A—Fe1A—N3A—C14A | 97.3 (6) | N2B—Fe1B—N4B—C19B | −99.1 (5) |
N4A—Fe1A—N3A—C14A | 19.3 (5) | N1B—Fe1B—N4B—C19B | −20.7 (4) |
O1—Fe1A—N3A—C11A | 76.4 (4) | N3B—Fe1B—N4B—C19B | −178.2 (4) |
N2A—Fe1A—N3A—C11A | −23.9 (4) | O1—Fe1B—N4B—C16B | −81.4 (4) |
N1A—Fe1A—N3A—C11A | −103.1 (6) | N2B—Fe1B—N4B—C16B | 98.3 (5) |
N4A—Fe1A—N3A—C11A | 178.9 (4) | N1B—Fe1B—N4B—C16B | 176.7 (4) |
O1—Fe1A—N4A—C16A | 81.5 (5) | N3B—Fe1B—N4B—C16B | 19.2 (4) |
N3A—Fe1A—N4A—C16A | −20.9 (5) | C4B—N1B—C1B—C20B | 178.7 (5) |
N2A—Fe1A—N4A—C16A | −102.4 (6) | Fe1B—N1B—C1B—C20B | −19.4 (6) |
N1A—Fe1A—N4A—C16A | −178.9 (5) | C4B—N1B—C1B—C2B | 0.6 (5) |
O1—Fe1A—N4A—C19A | −74.9 (5) | Fe1B—N1B—C1B—C2B | 162.5 (3) |
N3A—Fe1A—N4A—C19A | −177.4 (5) | C20B—C1B—C2B—C3B | −177.8 (5) |
N2A—Fe1A—N4A—C19A | 101.2 (6) | N1B—C1B—C2B—C3B | 0.3 (6) |
N1A—Fe1A—N4A—C19A | 24.7 (4) | C20B—C1B—C2B—C21B | 4.7 (8) |
C4A—N1A—C1A—C20A | 175.4 (6) | N1B—C1B—C2B—C21B | −177.3 (5) |
Fe1A—N1A—C1A—C20A | 18.2 (8) | C1B—C2B—C3B—C4B | −1.0 (6) |
C4A—N1A—C1A—C2A | −1.1 (6) | C21B—C2B—C3B—C4B | 176.4 (5) |
Fe1A—N1A—C1A—C2A | −158.4 (4) | C1B—C2B—C3B—C22B | 177.4 (5) |
C20A—C1A—C2A—C3A | −175.6 (6) | C21B—C2B—C3B—C22B | −5.3 (10) |
N1A—C1A—C2A—C3A | 0.8 (7) | C1B—N1B—C4B—C5B | 178.4 (5) |
C20A—C1A—C2A—C21A | 1.5 (10) | Fe1B—N1B—C4B—C5B | 16.6 (7) |
N1A—C1A—C2A—C21A | 177.9 (6) | C1B—N1B—C4B—C3B | −1.3 (5) |
C1A—C2A—C3A—C4A | −0.1 (6) | Fe1B—N1B—C4B—C3B | −163.0 (3) |
C21A—C2A—C3A—C4A | −177.1 (6) | C2B—C3B—C4B—N1B | 1.5 (6) |
C1A—C2A—C3A—C22A | 176.2 (5) | C22B—C3B—C4B—N1B | −177.0 (5) |
C21A—C2A—C3A—C22A | −0.9 (11) | C2B—C3B—C4B—C5B | −178.2 (6) |
C1A—N1A—C4A—C5A | −177.3 (5) | C22B—C3B—C4B—C5B | 3.3 (9) |
Fe1A—N1A—C4A—C5A | −19.5 (7) | N1B—C4B—C5B—C6B | −1.2 (10) |
C1A—N1A—C4A—C3A | 1.1 (6) | C3B—C4B—C5B—C6B | 178.4 (6) |
Fe1A—N1A—C4A—C3A | 158.9 (3) | C9B—N2B—C6B—C5B | −178.6 (6) |
C2A—C3A—C4A—N1A | −0.6 (6) | Fe1B—N2B—C6B—C5B | −11.9 (9) |
C22A—C3A—C4A—N1A | −177.1 (5) | C9B—N2B—C6B—C7B | 1.6 (7) |
C2A—C3A—C4A—C5A | 177.7 (5) | Fe1B—N2B—C6B—C7B | 168.2 (4) |
C22A—C3A—C4A—C5A | 1.3 (8) | C4B—C5B—C6B—N2B | −1.4 (11) |
N1A—C4A—C5A—C6A | 4.0 (8) | C4B—C5B—C6B—C7B | 178.4 (7) |
C3A—C4A—C5A—C6A | −174.1 (5) | N2B—C6B—C7B—C8B | −1.9 (8) |
C9A—N2A—C6A—C5A | 176.4 (4) | C5B—C6B—C7B—C8B | 178.2 (6) |
Fe1A—N2A—C6A—C5A | 15.1 (7) | N2B—C6B—C7B—C26' | 161.6 (6) |
C9A—N2A—C6A—C7A | −0.6 (5) | C5B—C6B—C7B—C26' | −18.2 (11) |
Fe1A—N2A—C6A—C7A | −161.9 (3) | N2B—C6B—C7B—C26B | −152.8 (8) |
C4A—C5A—C6A—N2A | −1.4 (8) | C5B—C6B—C7B—C26B | 27.4 (12) |
C4A—C5A—C6A—C7A | 175.1 (5) | C6B—C7B—C8B—C9B | 1.5 (8) |
N2A—C6A—C7A—C8A | 0.3 (5) | C26'—C7B—C8B—C9B | −159.9 (8) |
C5A—C6A—C7A—C8A | −176.6 (4) | C26B—C7B—C8B—C9B | 150.3 (9) |
N2A—C6A—C7A—C26A | 177.8 (4) | C6B—C7B—C8B—C30B | 178.7 (6) |
C5A—C6A—C7A—C26A | 0.9 (7) | C26'—C7B—C8B—C30B | 17.4 (14) |
C6A—C7A—C8A—C9A | 0.0 (5) | C26B—C7B—C8B—C30B | −32.4 (14) |
C26A—C7A—C8A—C9A | −177.3 (5) | C6B—N2B—C9B—C8B | −0.7 (6) |
C6A—C7A—C8A—C30A | 178.8 (5) | Fe1B—N2B—C9B—C8B | −167.4 (4) |
C26A—C7A—C8A—C30A | 1.5 (8) | C6B—N2B—C9B—C10B | 177.4 (5) |
C6A—N2A—C9A—C10A | −177.0 (4) | Fe1B—N2B—C9B—C10B | 10.7 (7) |
Fe1A—N2A—C9A—C10A | −15.9 (7) | C7B—C8B—C9B—N2B | −0.6 (7) |
C6A—N2A—C9A—C8A | 0.6 (5) | C30B—C8B—C9B—N2B | −177.9 (6) |
Fe1A—N2A—C9A—C8A | 161.6 (3) | C7B—C8B—C9B—C10B | −178.6 (6) |
C7A—C8A—C9A—N2A | −0.4 (5) | C30B—C8B—C9B—C10B | 4.1 (10) |
C30A—C8A—C9A—N2A | −179.2 (5) | N2B—C9B—C10B—C11B | 4.4 (9) |
C7A—C8A—C9A—C10A | 177.2 (5) | C8B—C9B—C10B—C11B | −177.8 (6) |
C30A—C8A—C9A—C10A | −1.7 (8) | C14B—N3B—C11B—C10B | 178.4 (5) |
N2A—C9A—C10A—C11A | −0.2 (8) | Fe1B—N3B—C11B—C10B | −19.0 (7) |
C8A—C9A—C10A—C11A | −177.4 (5) | C14B—N3B—C11B—C12B | −0.6 (6) |
C14A—N3A—C11A—C10A | −179.0 (5) | Fe1B—N3B—C11B—C12B | 162.0 (3) |
Fe1A—N3A—C11A—C10A | 18.4 (7) | C9B—C10B—C11B—N3B | 0.1 (9) |
C14A—N3A—C11A—C12A | −1.0 (6) | C9B—C10B—C11B—C12B | 178.9 (5) |
Fe1A—N3A—C11A—C12A | −163.6 (4) | N3B—C11B—C12B—C13B | 1.4 (6) |
C9A—C10A—C11A—N3A | −1.2 (9) | C10B—C11B—C12B—C13B | −177.6 (5) |
C9A—C10A—C11A—C12A | −178.9 (5) | N3B—C11B—C12B—C31B | −179.7 (5) |
N3A—C11A—C12A—C13A | −0.5 (7) | C10B—C11B—C12B—C31B | 1.3 (9) |
C10A—C11A—C12A—C13A | 177.5 (6) | C31B—C12B—C13B—C14B | 179.7 (6) |
N3A—C11A—C12A—C31A | −177.5 (6) | C11B—C12B—C13B—C14B | −1.5 (6) |
C10A—C11A—C12A—C31A | 0.5 (10) | C31B—C12B—C13B—C33B | −3.3 (11) |
C31A—C12A—C13A—C14A | 178.7 (6) | C11B—C12B—C13B—C33B | 175.6 (6) |
C11A—C12A—C13A—C14A | 1.7 (7) | C11B—N3B—C14B—C15B | 177.7 (5) |
C31A—C12A—C13A—C33A | −0.5 (13) | Fe1B—N3B—C14B—C15B | 14.9 (7) |
C11A—C12A—C13A—C33A | −177.5 (7) | C11B—N3B—C14B—C13B | −0.3 (5) |
C11A—N3A—C14A—C15A | −176.9 (5) | Fe1B—N3B—C14B—C13B | −163.2 (3) |
Fe1A—N3A—C14A—C15A | −14.4 (8) | C12B—C13B—C14B—C15B | −176.8 (5) |
C11A—N3A—C14A—C13A | 2.0 (6) | C33B—C13B—C14B—C15B | 6.0 (9) |
Fe1A—N3A—C14A—C13A | 164.5 (4) | C12B—C13B—C14B—N3B | 1.2 (6) |
C12A—C13A—C14A—N3A | −2.4 (7) | C33B—C13B—C14B—N3B | −176.0 (5) |
C33A—C13A—C14A—N3A | 176.9 (6) | N3B—C14B—C15B—C16B | −0.3 (9) |
C12A—C13A—C14A—C15A | 176.5 (6) | C13B—C14B—C15B—C16B | 177.4 (5) |
C33A—C13A—C14A—C15A | −4.2 (11) | C14B—C15B—C16B—N4B | −0.8 (9) |
N3A—C14A—C15A—C16A | 2.9 (11) | C14B—C15B—C16B—C17B | 179.1 (5) |
C13A—C14A—C15A—C16A | −175.8 (7) | C19B—N4B—C16B—C15B | −178.4 (5) |
C19A—N4A—C16A—C15A | 177.3 (6) | Fe1B—N4B—C16B—C15B | −13.0 (7) |
Fe1A—N4A—C16A—C15A | 17.7 (9) | C19B—N4B—C16B—C17B | 1.7 (5) |
C19A—N4A—C16A—C17A | −2.3 (7) | Fe1B—N4B—C16B—C17B | 167.1 (3) |
Fe1A—N4A—C16A—C17A | −161.9 (4) | C15B—C16B—C17B—C18B | 179.0 (5) |
C14A—C15A—C16A—N4A | −4.9 (12) | N4B—C16B—C17B—C18B | −1.1 (6) |
C14A—C15A—C16A—C17A | 174.6 (6) | C15B—C16B—C17B—C34B | 2.3 (8) |
N4A—C16A—C17A—C18A | 2.2 (9) | N4B—C16B—C17B—C34B | −177.8 (4) |
C15A—C16A—C17A—C18A | −177.3 (7) | C16B—C17B—C18B—C19B | 0.0 (5) |
N4A—C16A—C17A—C34A | 179.1 (6) | C34B—C17B—C18B—C19B | 176.6 (5) |
C15A—C16A—C17A—C34A | −0.4 (11) | C16B—C17B—C18B—C36B | −179.6 (5) |
C16A—C17A—C18A—C19A | −1.2 (9) | C34B—C17B—C18B—C36B | −3.0 (9) |
C34A—C17A—C18A—C19A | −177.5 (7) | C16B—N4B—C19B—C20B | 178.2 (4) |
C16A—C17A—C18A—C36A | 173.2 (7) | Fe1B—N4B—C19B—C20B | 12.5 (6) |
C34A—C17A—C18A—C36A | −3.2 (16) | C16B—N4B—C19B—C18B | −1.6 (5) |
C16A—N4A—C19A—C20A | −177.1 (6) | Fe1B—N4B—C19B—C18B | −167.3 (3) |
Fe1A—N4A—C19A—C20A | −17.2 (9) | C17B—C18B—C19B—N4B | 1.0 (5) |
C16A—N4A—C19A—C18A | 1.5 (7) | C36B—C18B—C19B—N4B | −179.4 (4) |
Fe1A—N4A—C19A—C18A | 161.4 (4) | C17B—C18B—C19B—C20B | −178.8 (4) |
C17A—C18A—C19A—C20A | 178.5 (7) | C36B—C18B—C19B—C20B | 0.8 (8) |
C36A—C18A—C19A—C20A | 3.7 (12) | N1B—C1B—C20B—C19B | 1.4 (8) |
C17A—C18A—C19A—N4A | −0.2 (8) | C2B—C1B—C20B—C19B | 179.2 (5) |
C36A—C18A—C19A—N4A | −175.0 (6) | N4B—C19B—C20B—C1B | 2.2 (8) |
N4A—C19A—C20A—C1A | −1.6 (11) | C18B—C19B—C20B—C1B | −178.0 (5) |
C18A—C19A—C20A—C1A | −179.9 (7) | C2B—C3B—C22B—C23B | −107.5 (7) |
N1A—C1A—C20A—C19A | 1.3 (11) | C4B—C3B—C22B—C23B | 70.7 (7) |
C2A—C1A—C20A—C19A | 177.3 (6) | C3B—C22B—C23B—C24B | 67.5 (7) |
C2A—C3A—C22A—C23A | −95.1 (7) | C25B—O2B—C24B—O1B | 0.7 (8) |
C4A—C3A—C22A—C23A | 80.6 (7) | C25B—O2B—C24B—C23B | −177.1 (5) |
C3A—C22A—C23A—C24A | −178.1 (5) | C22B—C23B—C24B—O1B | 33.7 (8) |
C25A—O2A—C24A—O1A | −3.1 (8) | C22B—C23B—C24B—O2B | −148.6 (5) |
C25A—O2A—C24A—C23A | 176.0 (5) | C8B—C7B—C26B—C27B | 124.5 (11) |
C22A—C23A—C24A—O1A | −5.4 (8) | C6B—C7B—C26B—C27B | −90.9 (12) |
C22A—C23A—C24A—O2A | 175.4 (5) | C26'—C7B—C26B—C27B | 11.9 (11) |
C8A—C7A—C26A—C27A | 96.3 (6) | C7B—C26B—C27B—C28B | 174.3 (11) |
C6A—C7A—C26A—C27A | −80.6 (6) | C26B—C27B—C28B—O3B | 145.0 (18) |
C7A—C26A—C27A—C28A | 162.9 (5) | C26B—C27B—C28B—O4B | −71 (2) |
C29A—O4A—C28A—O3A | −6.3 (8) | O3B—C28B—O4B—C29B | −11 (3) |
C29A—O4A—C28A—C27A | 171.6 (5) | C27B—C28B—O4B—C29B | −154.8 (18) |
C26A—C27A—C28A—O3A | 108.6 (7) | C8B—C7B—C26'—C27' | −119.1 (11) |
C26A—C27A—C28A—O4A | −69.2 (6) | C6B—C7B—C26'—C27' | 82.1 (11) |
C13A—C12A—C31A—C32A | 143.7 (14) | C26B—C7B—C26'—C27' | −19.5 (12) |
C11A—C12A—C31A—C32A | −39.9 (17) | C7B—C26'—C27'—C28' | −146.7 (16) |
C18A—C17A—C34A—C35A | −18.6 (16) | C26'—C27'—C28'—O3' | 44 (5) |
C16A—C17A—C34A—C35A | 165.4 (10) | C26'—C27'—C28'—O4' | −159 (3) |
O1—Fe1B—N1B—C4B | 81.3 (4) | O3'—C28'—O4'—C29' | −24 (5) |
N2B—Fe1B—N1B—C4B | −21.0 (4) | C27'—C28'—O4'—C29' | 176 (2) |
N3B—Fe1B—N1B—C4B | −101.3 (5) | C13B—C12B—C31B—C32B | −26.9 (12) |
N4B—Fe1B—N1B—C4B | −177.8 (4) | C11B—C12B—C31B—C32B | 154.5 (8) |
O1—Fe1B—N1B—C1B | −77.1 (4) | C18B—C17B—C34B—C35B | 27.1 (9) |
N2B—Fe1B—N1B—C1B | −179.5 (4) | C16B—C17B—C34B—C35B | −157.0 (6) |
N3B—Fe1B—N1B—C1B | 100.3 (5) |