Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806048471/hg2115sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806048471/hg2115Isup2.hkl |
CCDC reference: 629899
Data collection: SMART (Bruker, 1998); cell refinement: SMART; data reduction: SAINT (Bruker, 1998); program(s) used to solve structure: SHELXTL (Bruker, 1998); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.
[FePdCl(C18H15P)(C5H5)(C11H15NO)]·CH2Cl2 | F(000) = 1600 |
Mr = 787.23 | Dx = 1.473 Mg m−3 |
Monoclinic, P21 | Melting point: 571(2) K |
Hall symbol: P 2yb | Mo Kα radiation, λ = 0.71073 Å |
a = 10.229 (3) Å | Cell parameters from 250 reflections |
b = 32.4690 (18) Å | θ = 2–25.2° |
c = 10.6860 (16) Å | µ = 1.21 mm−1 |
β = 90.130 (13)° | T = 293 K |
V = 3549.1 (12) Å3 | Block, orange |
Z = 4 | 0.32 × 0.25 × 0.22 mm |
Bruker SMART APEX CCD area-detector diffractometer | 12232 independent reflections |
Radiation source: sealed tube | 10975 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.033 |
φ and ω scans | θmax = 26.0°, θmin = 1.3° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −12→12 |
Tmin = 0.70, Tmax = 0.77 | k = −39→40 |
18654 measured reflections | l = −13→13 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.062 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.146 | w = 1/[σ2(Fo2) + (0.09P)2 + 1.99P] where P = (Fo2 + 2Fc2)/3 |
S = 1.07 | (Δ/σ)max < 0.001 |
12232 reflections | Δρmax = 0.44 e Å−3 |
773 parameters | Δρmin = −0.96 e Å−3 |
1 restraint | Absolute structure: Flack (1983) |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.05 (3) |
Experimental. IR (KBr, ν, cm-1): 3452, 3397, 3055, 2959, 2868, 1597, 1435, 1387, 1185, 1097, 819; 1H NMR (CDCl3): δ 8.15 (s, 1H), 7.26–7.79 (m, 15H), 4.02–4.40 (m, 4H), 3.93 (s, 5H), 3.90–3.91 (m, 1H), 3.85 (m, 1H), 1.60 (s, 2H), 1.06 (d, 3H, J = 6.4 Hz), 1.02 (d, 3H, J = 6.2 Hz); analysis calculated for C35H37Cl3FeNOPPd: C 53.37, H 4.70, N 1.78%; found: C 53.68, H 4.70, N 1.79%. |
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 | ||
C1 | 0.5560 (8) | 0.1052 (2) | 1.2238 (8) | 0.0332 (17) | |
H1 | 0.5954 | 0.0865 | 1.1627 | 0.040* | |
C2 | 0.4557 (8) | 0.1327 (2) | 1.2034 (8) | 0.0322 (17) | |
H2 | 0.4122 | 0.1365 | 1.1224 | 0.039* | |
C3 | 0.4195 (7) | 0.1513 (3) | 1.3073 (8) | 0.0347 (18) | |
H3 | 0.3466 | 0.1707 | 1.3165 | 0.042* | |
C4 | 0.5117 (7) | 0.1391 (3) | 1.4044 (8) | 0.0327 (17) | |
H4 | 0.5111 | 0.1482 | 1.4918 | 0.039* | |
C5 | 0.5918 (7) | 0.1099 (3) | 1.3543 (8) | 0.0312 (16) | |
H5 | 0.6615 | 0.0951 | 1.3982 | 0.037* | |
C6 | 0.6600 (7) | 0.2075 (3) | 1.1253 (7) | 0.0328 (17) | |
C7 | 0.6318 (7) | 0.2274 (3) | 1.2434 (8) | 0.0323 (17) | |
H7 | 0.5607 | 0.2472 | 1.2553 | 0.039* | |
C8 | 0.7162 (7) | 0.2160 (3) | 1.3350 (8) | 0.0347 (18) | |
H8 | 0.7148 | 0.2255 | 1.4221 | 0.042* | |
C9 | 0.8016 (8) | 0.1841 (3) | 1.2835 (7) | 0.0319 (16) | |
H9 | 0.8706 | 0.1691 | 1.3281 | 0.038* | |
C10 | 0.7663 (7) | 0.1798 (3) | 1.1525 (7) | 0.0318 (16) | |
C11 | 0.8080 (7) | 0.1535 (3) | 1.0573 (7) | 0.0316 (16) | |
H11 | 0.8779 | 0.1356 | 1.0699 | 0.038* | |
C12 | 0.7893 (7) | 0.1268 (2) | 0.8520 (7) | 0.0311 (16) | |
H12 | 0.8733 | 0.1147 | 0.8766 | 0.037* | |
C13 | 0.6927 (8) | 0.0925 (3) | 0.8417 (8) | 0.0369 (18) | |
H13A | 0.6068 | 0.1043 | 0.8277 | 0.044* | |
H13B | 0.7143 | 0.0761 | 0.7686 | 0.044* | |
C14 | 0.8097 (8) | 0.1485 (2) | 0.7240 (8) | 0.0328 (17) | |
H14 | 0.7251 | 0.1535 | 0.6836 | 0.039* | |
C15 | 0.8960 (8) | 0.1201 (2) | 0.6400 (10) | 0.040 (2) | |
H15A | 0.8997 | 0.1312 | 0.5568 | 0.061* | |
H15B | 0.8587 | 0.0930 | 0.6374 | 0.061* | |
H15C | 0.9828 | 0.1186 | 0.6742 | 0.061* | |
C16 | 0.8839 (7) | 0.1908 (2) | 0.7458 (8) | 0.0329 (18) | |
H16A | 0.8755 | 0.1989 | 0.8318 | 0.049* | |
H16B | 0.8464 | 0.2116 | 0.6930 | 0.049* | |
H16C | 0.9748 | 0.1875 | 0.7257 | 0.049* | |
C17 | 0.5100 (8) | 0.2973 (3) | 1.0716 (7) | 0.038 (2) | |
C18 | 0.6378 (8) | 0.3129 (2) | 1.0732 (7) | 0.0328 (17) | |
H18 | 0.6987 | 0.3040 | 1.0146 | 0.039* | |
C19 | 0.6733 (8) | 0.3422 (2) | 1.1642 (8) | 0.0333 (17) | |
H19 | 0.7581 | 0.3525 | 1.1677 | 0.040* | |
C20 | 0.5793 (7) | 0.3554 (2) | 1.2486 (7) | 0.0270 (14) | |
H20 | 0.6015 | 0.3742 | 1.3109 | 0.032* | |
C21 | 0.4550 (7) | 0.3410 (2) | 1.2403 (7) | 0.0311 (16) | |
H21 | 0.3930 | 0.3502 | 1.2974 | 0.037* | |
C22 | 0.4170 (8) | 0.3122 (3) | 1.1468 (8) | 0.0347 (17) | |
H22 | 0.3304 | 0.3040 | 1.1382 | 0.042* | |
C23 | 0.3012 (8) | 0.2503 (3) | 0.9544 (8) | 0.0372 (18) | |
C24 | 0.2566 (8) | 0.2260 (3) | 1.0508 (8) | 0.0383 (18) | |
H24 | 0.3162 | 0.2149 | 1.1072 | 0.046* | |
C25 | 0.1267 (7) | 0.2180 (3) | 1.0653 (8) | 0.0338 (17) | |
H25 | 0.0998 | 0.2007 | 1.1297 | 0.041* | |
C26 | 0.0369 (8) | 0.2346 (3) | 0.9887 (8) | 0.0371 (18) | |
H26 | −0.0516 | 0.2293 | 1.0003 | 0.045* | |
C27 | 0.0792 (8) | 0.2600 (2) | 0.8907 (7) | 0.0345 (17) | |
H27 | 0.0193 | 0.2717 | 0.8355 | 0.041* | |
C28 | 0.2155 (8) | 0.2678 (3) | 0.8773 (8) | 0.0352 (18) | |
H28 | 0.2447 | 0.2852 | 0.8141 | 0.042* | |
C29 | 0.5076 (7) | 0.2914 (2) | 0.8066 (7) | 0.0267 (15) | |
C30 | 0.5797 (7) | 0.2758 (3) | 0.7062 (7) | 0.0311 (16) | |
H30 | 0.6116 | 0.2490 | 0.7068 | 0.037* | |
C31 | 0.6020 (8) | 0.3023 (2) | 0.6041 (8) | 0.0352 (18) | |
H31 | 0.6519 | 0.2925 | 0.5379 | 0.042* | |
C32 | 0.5545 (7) | 0.3418 (2) | 0.5965 (8) | 0.0308 (16) | |
H32 | 0.5684 | 0.3584 | 0.5269 | 0.037* | |
C33 | 0.4843 (8) | 0.3552 (2) | 0.6996 (8) | 0.0326 (17) | |
H33 | 0.4482 | 0.3815 | 0.6983 | 0.039* | |
C34 | 0.4662 (7) | 0.3310 (2) | 0.8038 (7) | 0.0264 (15) | |
H34 | 0.4248 | 0.3421 | 0.8736 | 0.032* | |
C35 | 0.2376 (8) | 0.2303 (3) | 0.5591 (9) | 0.0389 (19) | |
H35A | 0.1985 | 0.2344 | 0.6407 | 0.047* | |
H35B | 0.3217 | 0.2171 | 0.5717 | 0.047* | |
C36 | 0.9275 (8) | 0.0438 (2) | 1.3174 (8) | 0.0350 (18) | |
H36 | 0.8598 | 0.0230 | 1.3326 | 0.042* | |
C37 | 0.9498 (7) | 0.0662 (2) | 1.2020 (8) | 0.0321 (17) | |
H37 | 0.9019 | 0.0626 | 1.1232 | 0.039* | |
C38 | 1.0599 (8) | 0.0915 (3) | 1.2209 (8) | 0.0369 (19) | |
H38 | 1.0997 | 0.1097 | 1.1584 | 0.044* | |
C39 | 1.0946 (8) | 0.0889 (3) | 1.3438 (8) | 0.0370 (18) | |
H39 | 1.1677 | 0.1042 | 1.3807 | 0.044* | |
C40 | 1.0237 (8) | 0.0593 (2) | 1.4079 (8) | 0.0342 (17) | |
H40 | 1.0325 | 0.0515 | 1.4961 | 0.041* | |
C41 | 1.1482 (8) | −0.0117 (3) | 1.1236 (8) | 0.0372 (18) | |
C42 | 1.1429 (7) | −0.0259 (2) | 1.2511 (7) | 0.0312 (16) | |
H42 | 1.0770 | −0.0456 | 1.2796 | 0.037* | |
C43 | 1.2423 (7) | −0.0116 (2) | 1.3297 (7) | 0.0314 (16) | |
H43 | 1.2602 | −0.0189 | 1.4171 | 0.038* | |
C44 | 1.3048 (8) | 0.0205 (3) | 1.2518 (8) | 0.0349 (17) | |
H44 | 1.3752 | 0.0389 | 1.2792 | 0.042* | |
C45 | 1.2530 (8) | 0.0193 (2) | 1.1351 (8) | 0.0328 (17) | |
C46 | 1.2714 (7) | 0.0451 (2) | 1.0266 (7) | 0.0288 (15) | |
H46 | 1.3386 | 0.0643 | 1.0235 | 0.035* | |
C47 | 1.2055 (7) | 0.0634 (2) | 0.8159 (7) | 0.0300 (15) | |
H47 | 1.1326 | 0.0553 | 0.7616 | 0.036* | |
C48 | 1.1894 (7) | 0.1117 (2) | 0.8463 (7) | 0.0302 (16) | |
H48A | 1.1880 | 0.1268 | 0.7680 | 0.036* | |
H48B | 1.1058 | 0.1160 | 0.8870 | 0.036* | |
C49 | 1.3342 (7) | 0.0522 (2) | 0.7477 (8) | 0.0321 (17) | |
H49 | 1.4090 | 0.0582 | 0.8022 | 0.038* | |
C50 | 1.3257 (7) | 0.0051 (2) | 0.7242 (8) | 0.0320 (16) | |
H50A | 1.3721 | −0.0092 | 0.7891 | 0.048* | |
H50B | 1.3641 | −0.0013 | 0.6446 | 0.048* | |
H50C | 1.2358 | −0.0033 | 0.7242 | 0.048* | |
C51 | 1.3468 (8) | 0.0769 (2) | 0.6247 (8) | 0.0339 (17) | |
H51A | 1.2628 | 0.0877 | 0.6015 | 0.051* | |
H51B | 1.3781 | 0.0591 | 0.5596 | 0.051* | |
H51C | 1.4073 | 0.0991 | 0.6365 | 0.051* | |
C52 | 0.7685 (8) | −0.0594 (3) | 0.9988 (8) | 0.0350 (17) | |
C53 | 0.7330 (8) | −0.0295 (2) | 1.0908 (7) | 0.0320 (16) | |
H53 | 0.7959 | −0.0154 | 1.1367 | 0.038* | |
C54 | 0.5991 (7) | −0.0224 (2) | 1.1091 (7) | 0.0312 (16) | |
H54 | 0.5729 | −0.0022 | 1.1655 | 0.037* | |
C55 | 0.5048 (8) | −0.0448 (2) | 1.0453 (7) | 0.0300 (15) | |
H55 | 0.4167 | −0.0413 | 1.0638 | 0.036* | |
C56 | 0.5426 (8) | −0.0721 (2) | 0.9546 (7) | 0.0310 (16) | |
H56 | 0.4790 | −0.0859 | 0.9086 | 0.037* | |
C57 | 0.6740 (8) | −0.0795 (3) | 0.9297 (8) | 0.0359 (18) | |
H57 | 0.6978 | −0.0979 | 0.8670 | 0.043* | |
C58 | 0.9875 (5) | −0.10224 (16) | 1.1058 (5) | 0.0352 (18) | |
C59 | 0.9027 (4) | −0.11473 (17) | 1.2000 (5) | 0.0387 (19) | |
H59 | 0.8175 | −0.1048 | 1.2017 | 0.046* | |
C60 | 0.9454 (4) | −0.14206 (17) | 1.2915 (4) | 0.0405 (19) | |
H60 | 0.8886 | −0.1504 | 1.3545 | 0.049* | |
C61 | 1.0728 (4) | −0.15690 (16) | 1.2889 (5) | 0.0356 (18) | |
H61 | 1.1013 | −0.1752 | 1.3501 | 0.043* | |
C62 | 1.1576 (4) | −0.14442 (16) | 1.1947 (5) | 0.0337 (17) | |
H62 | 1.2428 | −0.1544 | 1.1930 | 0.040* | |
C63 | 1.1149 (4) | −0.11709 (17) | 1.1032 (5) | 0.042 (2) | |
H63 | 1.1716 | −0.1087 | 1.0402 | 0.050* | |
C64 | 0.9693 (8) | −0.0983 (3) | 0.8429 (8) | 0.0351 (17) | |
C65 | 1.0253 (8) | −0.0860 (3) | 0.7323 (8) | 0.0374 (18) | |
H65 | 1.0533 | −0.0589 | 0.7236 | 0.045* | |
C66 | 1.0402 (8) | −0.1119 (2) | 0.6381 (9) | 0.0374 (18) | |
H66 | 1.0802 | −0.1022 | 0.5657 | 0.045* | |
C67 | 0.9997 (8) | −0.1526 (3) | 0.6409 (8) | 0.0348 (18) | |
H67 | 1.0071 | −0.1690 | 0.5700 | 0.042* | |
C68 | 0.9494 (8) | −0.1680 (3) | 0.7473 (8) | 0.0357 (18) | |
H68 | 0.9320 | −0.1960 | 0.7552 | 0.043* | |
C69 | 0.9236 (8) | −0.1404 (2) | 0.8474 (8) | 0.0314 (16) | |
H69 | 0.8767 | −0.1495 | 0.9165 | 0.038* | |
C70 | 0.7322 (9) | −0.0358 (3) | 0.5484 (9) | 0.0404 (19) | |
H70A | 0.8172 | −0.0315 | 0.5107 | 0.048* | |
H70B | 0.7428 | −0.0310 | 0.6375 | 0.048* | |
Cl1 | 0.48575 (17) | 0.18056 (6) | 0.76003 (18) | 0.0318 (4) | |
Cl2 | 0.14396 (16) | 0.19929 (7) | 0.47775 (18) | 0.0348 (4) | |
Cl3 | 0.2603 (2) | 0.27374 (7) | 0.4957 (2) | 0.0428 (5) | |
Cl4 | 0.9173 (2) | 0.01291 (7) | 0.7893 (2) | 0.0421 (5) | |
Cl5 | 0.6304 (2) | 0.00284 (6) | 0.4922 (2) | 0.0406 (5) | |
Cl6 | 0.7003 (2) | −0.08037 (7) | 0.5328 (2) | 0.0421 (5) | |
Fe1 | 0.61040 (10) | 0.16600 (3) | 1.26127 (11) | 0.0291 (2) | |
Fe2 | 1.11460 (11) | 0.03333 (4) | 1.25895 (12) | 0.0345 (3) | |
N1 | 0.7483 (6) | 0.1545 (2) | 0.9533 (6) | 0.0336 (14) | |
N2 | 1.1925 (6) | 0.0406 (2) | 0.9347 (6) | 0.0306 (14) | |
O1 | 0.6853 (5) | 0.06532 (18) | 0.9485 (5) | 0.0332 (12) | |
H1C | 0.716 (13) | 0.040 (4) | 0.923 (13) | 0.080* | |
O2 | 1.2859 (5) | 0.12768 (16) | 0.9209 (6) | 0.0345 (12) | |
H2C | 1.367 (13) | 0.121 (4) | 0.878 (13) | 0.080* | |
P1 | 0.4787 (2) | 0.25932 (6) | 0.9457 (2) | 0.0328 (4) | |
P2 | 0.94384 (19) | −0.06675 (7) | 0.9792 (2) | 0.0325 (4) | |
Pd1 | 0.59505 (5) | 0.201180 (16) | 0.95100 (5) | 0.03025 (14) | |
Pd2 | 1.05307 (6) | −0.006910 (18) | 0.96394 (6) | 0.03414 (15) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.032 (4) | 0.027 (4) | 0.040 (5) | 0.005 (3) | −0.012 (3) | −0.002 (3) |
C2 | 0.034 (4) | 0.029 (4) | 0.033 (4) | 0.011 (3) | 0.002 (3) | −0.010 (3) |
C3 | 0.027 (4) | 0.035 (4) | 0.042 (5) | 0.005 (3) | −0.009 (3) | −0.004 (4) |
C4 | 0.032 (4) | 0.040 (4) | 0.026 (4) | 0.000 (3) | 0.003 (3) | 0.001 (3) |
C5 | 0.025 (3) | 0.037 (4) | 0.032 (4) | 0.006 (3) | −0.003 (3) | −0.002 (3) |
C6 | 0.027 (3) | 0.047 (5) | 0.025 (4) | −0.006 (3) | 0.002 (3) | −0.001 (3) |
C7 | 0.031 (4) | 0.033 (4) | 0.033 (4) | −0.008 (3) | 0.002 (3) | 0.008 (3) |
C8 | 0.032 (4) | 0.037 (4) | 0.036 (4) | −0.016 (3) | −0.005 (3) | −0.001 (3) |
C9 | 0.037 (4) | 0.036 (4) | 0.023 (4) | −0.010 (3) | 0.003 (3) | 0.003 (3) |
C10 | 0.024 (3) | 0.045 (4) | 0.026 (4) | 0.000 (3) | −0.001 (3) | −0.002 (3) |
C11 | 0.026 (3) | 0.045 (4) | 0.024 (4) | −0.005 (3) | 0.002 (3) | 0.005 (3) |
C12 | 0.028 (4) | 0.035 (4) | 0.029 (4) | −0.005 (3) | −0.001 (3) | 0.000 (3) |
C13 | 0.040 (4) | 0.035 (4) | 0.036 (4) | 0.004 (3) | 0.009 (3) | 0.000 (3) |
C14 | 0.033 (4) | 0.026 (4) | 0.039 (5) | 0.002 (3) | 0.006 (3) | 0.001 (3) |
C15 | 0.031 (4) | 0.024 (4) | 0.066 (6) | 0.013 (3) | 0.008 (4) | −0.009 (4) |
C16 | 0.021 (3) | 0.034 (4) | 0.044 (4) | −0.017 (3) | −0.004 (3) | 0.016 (3) |
C17 | 0.041 (4) | 0.050 (5) | 0.023 (4) | 0.017 (4) | −0.019 (3) | −0.009 (3) |
C18 | 0.041 (4) | 0.031 (4) | 0.027 (4) | 0.014 (3) | −0.002 (3) | −0.007 (3) |
C19 | 0.035 (4) | 0.028 (4) | 0.038 (5) | 0.002 (3) | 0.001 (3) | −0.003 (3) |
C20 | 0.025 (3) | 0.027 (4) | 0.030 (4) | 0.005 (3) | −0.002 (3) | −0.006 (3) |
C21 | 0.030 (4) | 0.037 (4) | 0.026 (4) | 0.004 (3) | −0.009 (3) | −0.002 (3) |
C22 | 0.032 (4) | 0.036 (4) | 0.037 (4) | 0.007 (3) | −0.013 (3) | 0.000 (3) |
C23 | 0.026 (4) | 0.046 (5) | 0.039 (5) | 0.002 (3) | 0.002 (3) | −0.010 (4) |
C24 | 0.044 (4) | 0.040 (5) | 0.031 (4) | 0.005 (4) | 0.001 (3) | −0.006 (4) |
C25 | 0.026 (3) | 0.042 (4) | 0.034 (4) | 0.003 (3) | 0.005 (3) | −0.007 (3) |
C26 | 0.042 (4) | 0.043 (5) | 0.027 (4) | 0.007 (3) | 0.003 (3) | −0.012 (3) |
C27 | 0.046 (4) | 0.037 (4) | 0.021 (4) | 0.013 (3) | 0.007 (3) | −0.007 (3) |
C28 | 0.033 (4) | 0.042 (5) | 0.031 (4) | 0.018 (3) | 0.000 (3) | −0.011 (3) |
C29 | 0.035 (4) | 0.025 (3) | 0.020 (3) | 0.006 (3) | −0.008 (3) | −0.004 (3) |
C30 | 0.033 (4) | 0.034 (4) | 0.027 (4) | 0.004 (3) | −0.010 (3) | −0.003 (3) |
C31 | 0.035 (4) | 0.032 (4) | 0.038 (4) | 0.018 (3) | −0.007 (3) | −0.013 (3) |
C32 | 0.029 (4) | 0.032 (4) | 0.032 (4) | 0.013 (3) | 0.000 (3) | −0.002 (3) |
C33 | 0.033 (4) | 0.025 (4) | 0.039 (5) | 0.003 (3) | 0.002 (3) | −0.007 (3) |
C34 | 0.028 (3) | 0.024 (3) | 0.027 (4) | 0.013 (3) | −0.004 (3) | −0.003 (3) |
C35 | 0.036 (4) | 0.042 (5) | 0.039 (5) | 0.004 (3) | 0.002 (3) | 0.004 (4) |
C36 | 0.035 (4) | 0.032 (4) | 0.038 (5) | −0.006 (3) | 0.002 (3) | 0.010 (3) |
C37 | 0.025 (3) | 0.034 (4) | 0.037 (4) | −0.005 (3) | 0.010 (3) | 0.005 (3) |
C38 | 0.040 (4) | 0.038 (5) | 0.032 (4) | 0.000 (3) | 0.019 (3) | 0.013 (4) |
C39 | 0.036 (4) | 0.035 (4) | 0.041 (5) | −0.006 (3) | 0.003 (3) | 0.011 (4) |
C40 | 0.040 (4) | 0.026 (4) | 0.036 (4) | −0.010 (3) | 0.007 (3) | 0.003 (3) |
C41 | 0.050 (5) | 0.029 (4) | 0.032 (4) | −0.001 (3) | −0.002 (3) | 0.003 (3) |
C42 | 0.035 (4) | 0.029 (4) | 0.030 (4) | 0.012 (3) | 0.000 (3) | 0.009 (3) |
C43 | 0.040 (4) | 0.021 (3) | 0.033 (4) | 0.008 (3) | −0.007 (3) | −0.001 (3) |
C44 | 0.037 (4) | 0.035 (4) | 0.033 (4) | 0.002 (3) | −0.016 (3) | 0.005 (3) |
C45 | 0.036 (4) | 0.033 (4) | 0.029 (4) | −0.004 (3) | −0.007 (3) | 0.004 (3) |
C46 | 0.036 (4) | 0.028 (4) | 0.023 (4) | 0.010 (3) | −0.003 (3) | −0.002 (3) |
C47 | 0.030 (4) | 0.030 (4) | 0.030 (4) | 0.005 (3) | 0.008 (3) | 0.013 (3) |
C48 | 0.035 (4) | 0.032 (4) | 0.023 (4) | 0.008 (3) | 0.002 (3) | 0.007 (3) |
C49 | 0.028 (4) | 0.035 (4) | 0.034 (4) | 0.005 (3) | −0.008 (3) | 0.012 (3) |
C50 | 0.032 (4) | 0.028 (4) | 0.036 (4) | 0.004 (3) | −0.001 (3) | 0.004 (3) |
C51 | 0.043 (4) | 0.028 (4) | 0.030 (4) | 0.001 (3) | −0.013 (3) | −0.001 (3) |
C52 | 0.042 (4) | 0.035 (4) | 0.028 (4) | −0.006 (3) | −0.005 (3) | −0.005 (3) |
C53 | 0.038 (4) | 0.037 (4) | 0.021 (4) | −0.001 (3) | 0.001 (3) | −0.009 (3) |
C54 | 0.032 (4) | 0.029 (4) | 0.032 (4) | 0.005 (3) | 0.001 (3) | 0.001 (3) |
C55 | 0.034 (4) | 0.022 (3) | 0.033 (4) | 0.000 (3) | −0.005 (3) | −0.002 (3) |
C56 | 0.039 (4) | 0.023 (4) | 0.031 (4) | −0.005 (3) | 0.000 (3) | −0.002 (3) |
C57 | 0.039 (4) | 0.032 (4) | 0.037 (4) | −0.009 (3) | 0.004 (3) | 0.009 (3) |
C58 | 0.041 (4) | 0.039 (4) | 0.026 (4) | −0.001 (3) | 0.011 (3) | 0.010 (3) |
C59 | 0.042 (4) | 0.044 (5) | 0.031 (4) | −0.018 (4) | 0.002 (3) | 0.013 (4) |
C60 | 0.040 (4) | 0.047 (5) | 0.035 (5) | −0.008 (4) | 0.011 (3) | 0.004 (4) |
C61 | 0.025 (3) | 0.045 (5) | 0.037 (5) | −0.008 (3) | 0.013 (3) | 0.010 (4) |
C62 | 0.037 (4) | 0.031 (4) | 0.034 (4) | −0.003 (3) | 0.018 (3) | 0.007 (3) |
C63 | 0.036 (4) | 0.045 (5) | 0.044 (5) | −0.007 (4) | 0.012 (4) | 0.012 (4) |
C64 | 0.039 (4) | 0.039 (4) | 0.027 (4) | 0.008 (3) | 0.006 (3) | 0.005 (3) |
C65 | 0.045 (5) | 0.044 (5) | 0.024 (4) | 0.006 (4) | 0.007 (3) | 0.008 (3) |
C66 | 0.042 (4) | 0.029 (4) | 0.042 (5) | 0.009 (3) | 0.009 (4) | −0.006 (3) |
C67 | 0.038 (4) | 0.036 (4) | 0.031 (4) | 0.004 (3) | −0.001 (3) | −0.006 (3) |
C68 | 0.042 (4) | 0.030 (4) | 0.034 (4) | 0.005 (3) | 0.007 (3) | 0.010 (3) |
C69 | 0.040 (4) | 0.024 (3) | 0.030 (4) | 0.003 (3) | 0.005 (3) | 0.005 (3) |
C70 | 0.046 (5) | 0.035 (5) | 0.040 (5) | −0.006 (3) | −0.006 (4) | −0.002 (4) |
Cl1 | 0.0295 (8) | 0.0343 (9) | 0.0317 (10) | −0.0051 (7) | 0.0075 (7) | 0.0042 (7) |
Cl2 | 0.0278 (8) | 0.0360 (9) | 0.0404 (10) | −0.0092 (8) | −0.0094 (7) | 0.0097 (9) |
Cl3 | 0.0449 (11) | 0.0403 (11) | 0.0430 (12) | 0.0114 (8) | −0.0139 (9) | −0.0123 (9) |
Cl4 | 0.0402 (10) | 0.0391 (10) | 0.0469 (12) | 0.0055 (8) | −0.0142 (9) | −0.0088 (9) |
Cl5 | 0.0443 (10) | 0.0416 (11) | 0.0359 (10) | −0.0106 (8) | 0.0126 (8) | 0.0163 (8) |
Cl6 | 0.0458 (11) | 0.0451 (11) | 0.0353 (11) | −0.0001 (9) | −0.0182 (9) | 0.0041 (9) |
Fe1 | 0.0277 (5) | 0.0294 (6) | 0.0301 (6) | −0.0015 (4) | 0.0037 (4) | −0.0046 (5) |
Fe2 | 0.0341 (6) | 0.0341 (6) | 0.0354 (7) | −0.0021 (5) | 0.0041 (5) | 0.0068 (5) |
N1 | 0.033 (3) | 0.039 (4) | 0.029 (4) | −0.004 (3) | 0.003 (3) | −0.003 (3) |
N2 | 0.029 (3) | 0.030 (3) | 0.033 (4) | 0.011 (2) | 0.000 (3) | 0.005 (3) |
O1 | 0.034 (3) | 0.037 (3) | 0.029 (3) | −0.004 (2) | 0.006 (2) | 0.010 (2) |
O2 | 0.034 (3) | 0.027 (3) | 0.043 (3) | 0.007 (2) | 0.002 (2) | 0.009 (2) |
P1 | 0.0299 (10) | 0.0347 (10) | 0.0337 (11) | −0.0011 (8) | −0.0011 (8) | 0.0044 (9) |
P2 | 0.0321 (10) | 0.0378 (11) | 0.0275 (10) | 0.0042 (8) | 0.0008 (7) | 0.0006 (8) |
Pd1 | 0.0318 (3) | 0.0299 (3) | 0.0292 (3) | −0.0039 (2) | 0.0078 (2) | 0.0025 (3) |
Pd2 | 0.0346 (3) | 0.0345 (3) | 0.0333 (3) | 0.0040 (2) | 0.0017 (2) | −0.0081 (3) |
C1—C2 | 1.377 (10) | C37—Fe2 | 2.085 (8) |
C1—C5 | 1.449 (11) | C37—H37 | 0.9800 |
C1—Fe1 | 2.090 (8) | C38—C39 | 1.362 (12) |
C1—H1 | 0.9800 | C38—Fe2 | 2.012 (9) |
C2—C3 | 1.318 (12) | C38—H38 | 0.9800 |
C2—Fe1 | 2.014 (8) | C39—C40 | 1.386 (11) |
C2—H2 | 0.9800 | C39—Fe2 | 2.030 (9) |
C3—C4 | 1.457 (11) | C39—H39 | 0.9800 |
C3—Fe1 | 2.070 (8) | C40—Fe2 | 2.028 (9) |
C3—H3 | 0.9800 | C40—H40 | 0.9800 |
C4—C5 | 1.362 (11) | C41—C42 | 1.439 (11) |
C4—Fe1 | 2.032 (8) | C41—C45 | 1.476 (11) |
C4—H4 | 0.9800 | C41—Pd2 | 1.968 (8) |
C5—Fe1 | 2.084 (8) | C41—Fe2 | 2.086 (9) |
C5—H5 | 0.9800 | C42—C43 | 1.397 (11) |
C6—C10 | 1.439 (11) | C42—Fe2 | 1.946 (8) |
C6—C7 | 1.448 (12) | C42—H42 | 0.9800 |
C6—Pd1 | 1.987 (8) | C43—C44 | 1.480 (12) |
C6—Fe1 | 2.045 (8) | C43—Fe2 | 2.098 (7) |
C7—C8 | 1.356 (12) | C43—H43 | 0.9800 |
C7—Fe1 | 2.015 (8) | C44—C45 | 1.354 (11) |
C7—H7 | 0.9800 | C44—Fe2 | 1.991 (8) |
C8—C9 | 1.464 (12) | C44—H44 | 0.9800 |
C8—Fe1 | 2.104 (7) | C45—C46 | 1.442 (11) |
C8—H8 | 0.9800 | C45—Fe2 | 1.994 (8) |
C9—C10 | 1.452 (11) | C46—N2 | 1.278 (10) |
C9—Fe1 | 2.055 (8) | C46—H46 | 0.9300 |
C9—H9 | 0.9800 | C47—N2 | 1.476 (9) |
C10—C11 | 1.397 (12) | C47—C49 | 1.550 (10) |
C10—Fe1 | 2.026 (8) | C47—C48 | 1.610 (11) |
C11—N1 | 1.266 (10) | C47—H47 | 0.9800 |
C11—H11 | 0.9300 | C48—O2 | 1.369 (10) |
C12—N1 | 1.468 (10) | C48—H48A | 0.9700 |
C12—C13 | 1.495 (11) | C48—H48B | 0.9700 |
C12—C14 | 1.553 (11) | C49—C51 | 1.544 (11) |
C12—H12 | 0.9800 | C49—C50 | 1.552 (11) |
C13—O1 | 1.444 (10) | C49—H49 | 0.9800 |
C13—H13A | 0.9700 | C50—H50A | 0.9600 |
C13—H13B | 0.9700 | C50—H50B | 0.9600 |
C14—C15 | 1.563 (11) | C50—H50C | 0.9600 |
C14—C16 | 1.586 (10) | C51—H51A | 0.9600 |
C14—H14 | 0.9800 | C51—H51B | 0.9600 |
C15—H15A | 0.9600 | C51—H51C | 0.9600 |
C15—H15B | 0.9600 | C52—C57 | 1.380 (11) |
C15—H15C | 0.9600 | C52—C53 | 1.429 (11) |
C16—H16A | 0.9600 | C52—P2 | 1.822 (9) |
C16—H16B | 0.9600 | C53—C54 | 1.403 (11) |
C16—H16C | 0.9600 | C53—H53 | 0.9300 |
C17—C22 | 1.337 (12) | C54—C55 | 1.385 (11) |
C17—C18 | 1.403 (12) | C54—H54 | 0.9300 |
C17—P1 | 1.853 (8) | C55—C56 | 1.369 (11) |
C18—C19 | 1.407 (11) | C55—H55 | 0.9300 |
C18—H18 | 0.9300 | C56—C57 | 1.392 (11) |
C19—C20 | 1.387 (11) | C56—H56 | 0.9300 |
C19—H19 | 0.9300 | C57—H57 | 0.9300 |
C20—C21 | 1.358 (10) | C58—C59 | 1.3900 |
C20—H20 | 0.9300 | C58—C63 | 1.3900 |
C21—C22 | 1.423 (11) | C58—P2 | 1.832 (4) |
C21—H21 | 0.9300 | C59—C60 | 1.3900 |
C22—H22 | 0.9300 | C59—H59 | 0.9300 |
C23—C28 | 1.329 (12) | C60—C61 | 1.3900 |
C23—C24 | 1.376 (13) | C60—H60 | 0.9300 |
C23—P1 | 1.842 (8) | C61—C62 | 1.3900 |
C24—C25 | 1.363 (12) | C61—H61 | 0.9300 |
C24—H24 | 0.9300 | C62—C63 | 1.3900 |
C25—C26 | 1.342 (12) | C62—H62 | 0.9300 |
C25—H25 | 0.9300 | C63—H63 | 0.9300 |
C26—C27 | 1.403 (12) | C64—C65 | 1.374 (11) |
C26—H26 | 0.9300 | C64—C69 | 1.445 (11) |
C27—C28 | 1.424 (12) | C64—P2 | 1.800 (9) |
C27—H27 | 0.9300 | C65—C66 | 1.321 (12) |
C28—H28 | 0.9300 | C65—H65 | 0.9300 |
C29—C34 | 1.355 (10) | C66—C67 | 1.386 (12) |
C29—C30 | 1.398 (11) | C66—H66 | 0.9300 |
C29—P1 | 1.839 (8) | C67—C68 | 1.346 (12) |
C30—C31 | 1.408 (12) | C67—H67 | 0.9300 |
C30—H30 | 0.9300 | C68—C69 | 1.421 (12) |
C31—C32 | 1.374 (10) | C68—H68 | 0.9300 |
C31—H31 | 0.9300 | C69—H69 | 0.9300 |
C32—C33 | 1.387 (11) | C70—Cl6 | 1.494 (9) |
C32—H32 | 0.9300 | C70—Cl5 | 1.736 (9) |
C33—C34 | 1.375 (12) | C70—Pd1 | 8.927 (9) |
C33—H33 | 0.9300 | C70—H70A | 0.9700 |
C34—H34 | 0.9300 | C70—H70B | 0.9700 |
C35—Cl3 | 1.584 (9) | Cl1—Pd1 | 2.419 (2) |
C35—Cl2 | 1.637 (9) | Cl4—Pd2 | 2.412 (2) |
C35—H35A | 0.9700 | N1—Pd1 | 2.181 (7) |
C35—H35B | 0.9700 | N2—Pd2 | 2.124 (7) |
C36—C37 | 1.450 (11) | O1—H1C | 0.92 (14) |
C36—C40 | 1.467 (12) | O2—H2C | 0.96 (14) |
C36—Fe2 | 2.043 (8) | P1—Pd1 | 2.232 (2) |
C36—H36 | 0.9800 | P2—Pd2 | 2.247 (2) |
C37—C38 | 1.409 (12) | ||
C2—C1—C5 | 105.7 (7) | O2—C48—H48A | 108.7 |
C2—C1—Fe1 | 67.4 (5) | C47—C48—H48A | 108.7 |
C5—C1—Fe1 | 69.5 (5) | O2—C48—H48B | 108.7 |
C2—C1—H1 | 127.1 | C47—C48—H48B | 108.7 |
C5—C1—H1 | 127.1 | H48A—C48—H48B | 107.6 |
Fe1—C1—H1 | 127.1 | C51—C49—C47 | 110.6 (6) |
C3—C2—C1 | 112.0 (8) | C51—C49—C50 | 112.2 (7) |
C3—C2—Fe1 | 73.5 (5) | C47—C49—C50 | 105.1 (6) |
C1—C2—Fe1 | 73.4 (5) | C51—C49—H49 | 109.7 |
C3—C2—H2 | 123.9 | C47—C49—H49 | 109.7 |
C1—C2—H2 | 123.9 | C50—C49—H49 | 109.7 |
Fe1—C2—H2 | 123.9 | C49—C50—H50A | 109.5 |
C2—C3—C4 | 107.0 (7) | C49—C50—H50B | 109.5 |
C2—C3—Fe1 | 68.9 (5) | H50A—C50—H50B | 109.5 |
C4—C3—Fe1 | 67.8 (4) | C49—C50—H50C | 109.5 |
C2—C3—H3 | 126.5 | H50A—C50—H50C | 109.5 |
C4—C3—H3 | 126.5 | H50B—C50—H50C | 109.5 |
Fe1—C3—H3 | 126.5 | C49—C51—H51A | 109.5 |
C5—C4—C3 | 107.4 (7) | C49—C51—H51B | 109.5 |
C5—C4—Fe1 | 72.7 (5) | H51A—C51—H51B | 109.5 |
C3—C4—Fe1 | 70.6 (5) | C49—C51—H51C | 109.5 |
C5—C4—H4 | 126.2 | H51A—C51—H51C | 109.5 |
C3—C4—H4 | 126.2 | H51B—C51—H51C | 109.5 |
Fe1—C4—H4 | 126.2 | C57—C52—C53 | 120.7 (8) |
C4—C5—C1 | 107.5 (7) | C57—C52—P2 | 124.4 (7) |
C4—C5—Fe1 | 68.6 (5) | C53—C52—P2 | 114.8 (6) |
C1—C5—Fe1 | 69.9 (5) | C54—C53—C52 | 117.2 (7) |
C4—C5—H5 | 126.2 | C54—C53—H53 | 121.4 |
C1—C5—H5 | 126.2 | C52—C53—H53 | 121.4 |
Fe1—C5—H5 | 126.2 | C55—C54—C53 | 121.6 (7) |
C10—C6—C7 | 104.8 (7) | C55—C54—H54 | 119.2 |
C10—C6—Pd1 | 112.1 (6) | C53—C54—H54 | 119.2 |
C7—C6—Pd1 | 142.7 (6) | C56—C55—C54 | 119.4 (7) |
C10—C6—Fe1 | 68.6 (5) | C56—C55—H55 | 120.3 |
C7—C6—Fe1 | 68.0 (4) | C54—C55—H55 | 120.3 |
Pd1—C6—Fe1 | 121.0 (4) | C55—C56—C57 | 121.5 (7) |
C8—C7—C6 | 112.3 (8) | C55—C56—H56 | 119.3 |
C8—C7—Fe1 | 74.4 (5) | C57—C56—H56 | 119.3 |
C6—C7—Fe1 | 70.2 (5) | C52—C57—C56 | 119.4 (8) |
C8—C7—H7 | 123.8 | C52—C57—H57 | 120.3 |
C6—C7—H7 | 123.8 | C56—C57—H57 | 120.3 |
Fe1—C7—H7 | 123.8 | C59—C58—C63 | 120.0 |
C7—C8—C9 | 107.5 (8) | C59—C58—P2 | 124.5 (3) |
C7—C8—Fe1 | 67.3 (4) | C63—C58—P2 | 115.5 (3) |
C9—C8—Fe1 | 67.6 (4) | C58—C59—C60 | 120.0 |
C7—C8—H8 | 126.1 | C58—C59—H59 | 120.0 |
C9—C8—H8 | 126.1 | C60—C59—H59 | 120.0 |
Fe1—C8—H8 | 126.1 | C59—C60—C61 | 120.0 |
C10—C9—C8 | 106.4 (7) | C59—C60—H60 | 120.0 |
C10—C9—Fe1 | 68.1 (4) | C61—C60—H60 | 120.0 |
C8—C9—Fe1 | 71.2 (4) | C62—C61—C60 | 120.0 |
C10—C9—H9 | 126.8 | C62—C61—H61 | 120.0 |
C8—C9—H9 | 126.8 | C60—C61—H61 | 120.0 |
Fe1—C9—H9 | 126.8 | C61—C62—C63 | 120.0 |
C11—C10—C6 | 117.8 (7) | C61—C62—H62 | 120.0 |
C11—C10—C9 | 133.3 (8) | C63—C62—H62 | 120.0 |
C6—C10—C9 | 108.7 (7) | C62—C63—C58 | 120.0 |
C11—C10—Fe1 | 121.6 (6) | C62—C63—H63 | 120.0 |
C6—C10—Fe1 | 70.0 (4) | C58—C63—H63 | 120.0 |
C9—C10—Fe1 | 70.3 (4) | C65—C64—C69 | 116.0 (8) |
N1—C11—C10 | 118.4 (7) | C65—C64—P2 | 126.3 (7) |
N1—C11—H11 | 120.8 | C69—C64—P2 | 117.6 (6) |
C10—C11—H11 | 120.8 | C66—C65—C64 | 121.3 (9) |
N1—C12—C13 | 108.7 (6) | C66—C65—H65 | 119.3 |
N1—C12—C14 | 114.3 (6) | C64—C65—H65 | 119.3 |
C13—C12—C14 | 111.3 (7) | C65—C66—C67 | 123.8 (9) |
N1—C12—H12 | 107.4 | C65—C66—H66 | 118.1 |
C13—C12—H12 | 107.4 | C67—C66—H66 | 118.1 |
C14—C12—H12 | 107.4 | C68—C67—C66 | 119.2 (8) |
O1—C13—C12 | 115.6 (7) | C68—C67—H67 | 120.4 |
O1—C13—H13A | 108.4 | C66—C67—H67 | 120.4 |
C12—C13—H13A | 108.4 | C67—C68—C69 | 118.2 (8) |
O1—C13—H13B | 108.4 | C67—C68—H68 | 120.9 |
C12—C13—H13B | 108.4 | C69—C68—H68 | 120.9 |
H13A—C13—H13B | 107.4 | C68—C69—C64 | 120.8 (7) |
C12—C14—C15 | 108.4 (7) | C68—C69—H69 | 119.6 |
C12—C14—C16 | 109.2 (7) | C64—C69—H69 | 119.6 |
C15—C14—C16 | 109.0 (6) | Cl6—C70—Cl5 | 122.1 (5) |
C12—C14—H14 | 110.1 | Cl6—C70—Pd1 | 148.8 (4) |
C15—C14—H14 | 110.1 | Cl5—C70—Pd1 | 56.6 (3) |
C16—C14—H14 | 110.1 | Cl6—C70—H70A | 106.8 |
C14—C15—H15A | 109.5 | Cl5—C70—H70A | 106.8 |
C14—C15—H15B | 109.5 | Pd1—C70—H70A | 102.6 |
H15A—C15—H15B | 109.5 | Cl6—C70—H70B | 106.8 |
C14—C15—H15C | 109.5 | Cl5—C70—H70B | 106.8 |
H15A—C15—H15C | 109.5 | Pd1—C70—H70B | 53.6 |
H15B—C15—H15C | 109.5 | H70A—C70—H70B | 106.7 |
C14—C16—H16A | 109.5 | C2—Fe1—C7 | 126.0 (3) |
C14—C16—H16B | 109.5 | C2—Fe1—C10 | 124.2 (3) |
H16A—C16—H16B | 109.5 | C7—Fe1—C10 | 68.9 (3) |
C14—C16—H16C | 109.5 | C2—Fe1—C4 | 67.0 (3) |
H16A—C16—H16C | 109.5 | C7—Fe1—C4 | 123.5 (3) |
H16B—C16—H16C | 109.5 | C10—Fe1—C4 | 157.0 (3) |
C22—C17—C18 | 121.7 (8) | C2—Fe1—C6 | 109.4 (3) |
C22—C17—P1 | 123.7 (7) | C7—Fe1—C6 | 41.8 (3) |
C18—C17—P1 | 114.2 (6) | C10—Fe1—C6 | 41.4 (3) |
C17—C18—C19 | 119.5 (7) | C4—Fe1—C6 | 160.4 (3) |
C17—C18—H18 | 120.3 | C2—Fe1—C9 | 159.4 (3) |
C19—C18—H18 | 120.3 | C7—Fe1—C9 | 67.9 (3) |
C20—C19—C18 | 118.7 (7) | C10—Fe1—C9 | 41.7 (3) |
C20—C19—H19 | 120.7 | C4—Fe1—C9 | 120.7 (3) |
C18—C19—H19 | 120.7 | C6—Fe1—C9 | 69.9 (3) |
C21—C20—C19 | 120.1 (7) | C2—Fe1—C3 | 37.6 (3) |
C21—C20—H20 | 119.9 | C7—Fe1—C3 | 110.7 (3) |
C19—C20—H20 | 119.9 | C10—Fe1—C3 | 158.6 (3) |
C20—C21—C22 | 121.8 (8) | C4—Fe1—C3 | 41.6 (3) |
C20—C21—H21 | 119.1 | C6—Fe1—C3 | 123.8 (3) |
C22—C21—H21 | 119.1 | C9—Fe1—C3 | 159.4 (3) |
C17—C22—C21 | 117.8 (7) | C2—Fe1—C5 | 66.7 (3) |
C17—C22—H22 | 121.1 | C7—Fe1—C5 | 157.0 (3) |
C21—C22—H22 | 121.1 | C10—Fe1—C5 | 122.7 (3) |
C28—C23—C24 | 119.3 (8) | C4—Fe1—C5 | 38.6 (3) |
C28—C23—P1 | 123.3 (7) | C6—Fe1—C5 | 159.6 (3) |
C24—C23—P1 | 117.2 (6) | C9—Fe1—C5 | 106.4 (3) |
C25—C24—C23 | 121.3 (8) | C3—Fe1—C5 | 66.3 (3) |
C25—C24—H24 | 119.3 | C2—Fe1—C1 | 39.2 (3) |
C23—C24—H24 | 119.3 | C7—Fe1—C1 | 161.0 (3) |
C26—C25—C24 | 121.4 (9) | C10—Fe1—C1 | 108.0 (3) |
C26—C25—H25 | 119.3 | C4—Fe1—C1 | 66.7 (3) |
C24—C25—H25 | 119.3 | C6—Fe1—C1 | 123.5 (3) |
C25—C26—C27 | 118.6 (8) | C9—Fe1—C1 | 123.0 (3) |
C25—C26—H26 | 120.7 | C3—Fe1—C1 | 65.0 (3) |
C27—C26—H26 | 120.7 | C5—Fe1—C1 | 40.6 (3) |
C26—C27—C28 | 118.9 (8) | C2—Fe1—C8 | 158.9 (3) |
C26—C27—H27 | 120.6 | C7—Fe1—C8 | 38.3 (3) |
C28—C27—H27 | 120.6 | C10—Fe1—C8 | 68.8 (3) |
C23—C28—C27 | 120.4 (8) | C4—Fe1—C8 | 107.8 (3) |
C23—C28—H28 | 119.8 | C6—Fe1—C8 | 68.3 (3) |
C27—C28—H28 | 119.8 | C9—Fe1—C8 | 41.2 (3) |
C34—C29—C30 | 119.5 (7) | C3—Fe1—C8 | 125.0 (3) |
C34—C29—P1 | 120.3 (6) | C5—Fe1—C8 | 122.9 (3) |
C30—C29—P1 | 120.1 (6) | C1—Fe1—C8 | 159.7 (3) |
C29—C30—C31 | 117.4 (7) | C42—Fe2—C44 | 69.3 (3) |
C29—C30—H30 | 121.3 | C42—Fe2—C45 | 68.9 (3) |
C31—C30—H30 | 121.3 | C44—Fe2—C45 | 39.7 (3) |
C32—C31—C30 | 123.9 (8) | C42—Fe2—C38 | 163.8 (4) |
C32—C31—H31 | 118.0 | C44—Fe2—C38 | 117.4 (3) |
C30—C31—H31 | 118.0 | C45—Fe2—C38 | 106.1 (3) |
C31—C32—C33 | 115.5 (8) | C42—Fe2—C40 | 120.9 (3) |
C31—C32—H32 | 122.3 | C44—Fe2—C40 | 124.5 (4) |
C33—C32—H32 | 122.3 | C45—Fe2—C40 | 160.7 (3) |
C34—C33—C32 | 122.3 (7) | C38—Fe2—C40 | 68.9 (3) |
C34—C33—H33 | 118.9 | C42—Fe2—C39 | 155.9 (3) |
C32—C33—H33 | 118.9 | C44—Fe2—C39 | 107.6 (3) |
C29—C34—C33 | 121.2 (7) | C45—Fe2—C39 | 124.9 (3) |
C29—C34—H34 | 119.4 | C38—Fe2—C39 | 39.4 (4) |
C33—C34—H34 | 119.4 | C40—Fe2—C39 | 39.9 (3) |
Cl3—C35—Cl2 | 114.0 (5) | C42—Fe2—C36 | 108.5 (3) |
Cl3—C35—H35A | 108.7 | C44—Fe2—C36 | 164.3 (3) |
Cl2—C35—H35A | 108.7 | C45—Fe2—C36 | 155.3 (3) |
Cl3—C35—H35B | 108.7 | C38—Fe2—C36 | 69.2 (3) |
Cl2—C35—H35B | 108.7 | C40—Fe2—C36 | 42.2 (3) |
H35A—C35—H35B | 107.6 | C39—Fe2—C36 | 67.7 (3) |
C37—C36—C40 | 106.4 (7) | C42—Fe2—C37 | 127.8 (3) |
C37—C36—Fe2 | 71.0 (4) | C44—Fe2—C37 | 152.3 (3) |
C40—C36—Fe2 | 68.4 (4) | C45—Fe2—C37 | 119.9 (3) |
C37—C36—H36 | 126.8 | C38—Fe2—C37 | 40.2 (3) |
C40—C36—H36 | 126.8 | C40—Fe2—C37 | 69.2 (3) |
Fe2—C36—H36 | 126.8 | C39—Fe2—C37 | 66.0 (3) |
C38—C37—C36 | 107.3 (7) | C36—Fe2—C37 | 41.1 (3) |
C38—C37—Fe2 | 67.1 (5) | C42—Fe2—C41 | 41.6 (3) |
C36—C37—Fe2 | 67.9 (5) | C44—Fe2—C41 | 70.4 (3) |
C38—C37—H37 | 126.2 | C45—Fe2—C41 | 42.4 (3) |
C36—C37—H37 | 126.2 | C38—Fe2—C41 | 124.4 (3) |
Fe2—C37—H37 | 126.2 | C40—Fe2—C41 | 155.8 (3) |
C39—C38—C37 | 107.9 (7) | C39—Fe2—C41 | 161.8 (3) |
C39—C38—Fe2 | 71.0 (5) | C36—Fe2—C41 | 119.0 (3) |
C37—C38—Fe2 | 72.7 (5) | C37—Fe2—C41 | 106.9 (3) |
C39—C38—H38 | 125.9 | C42—Fe2—C43 | 40.2 (3) |
C37—C38—H38 | 125.9 | C44—Fe2—C43 | 42.3 (3) |
Fe2—C38—H38 | 125.9 | C45—Fe2—C43 | 68.8 (3) |
C38—C39—C40 | 112.6 (8) | C38—Fe2—C43 | 153.9 (3) |
C38—C39—Fe2 | 69.6 (5) | C40—Fe2—C43 | 107.0 (3) |
C40—C39—Fe2 | 70.0 (5) | C39—Fe2—C43 | 121.3 (3) |
C38—C39—H39 | 123.6 | C36—Fe2—C43 | 126.1 (3) |
C40—C39—H39 | 123.6 | C37—Fe2—C43 | 164.5 (3) |
Fe2—C39—H39 | 123.6 | C41—Fe2—C43 | 70.1 (3) |
C39—C40—C36 | 105.3 (8) | C11—N1—C12 | 119.5 (7) |
C39—C40—Fe2 | 70.1 (5) | C11—N1—Pd1 | 111.9 (6) |
C36—C40—Fe2 | 69.4 (5) | C12—N1—Pd1 | 128.6 (5) |
C39—C40—H40 | 127.3 | C46—N2—C47 | 123.1 (7) |
C36—C40—H40 | 127.3 | C46—N2—Pd2 | 113.1 (5) |
Fe2—C40—H40 | 127.3 | C47—N2—Pd2 | 123.5 (5) |
C42—C41—C45 | 99.7 (7) | C13—O1—H1C | 107 (9) |
C42—C41—Pd2 | 145.8 (7) | C48—O2—H2C | 105 (8) |
C45—C41—Pd2 | 112.1 (6) | C29—P1—C23 | 106.9 (4) |
C42—C41—Fe2 | 64.0 (4) | C29—P1—C17 | 100.5 (4) |
C45—C41—Fe2 | 65.5 (5) | C23—P1—C17 | 103.8 (4) |
Pd2—C41—Fe2 | 117.6 (4) | C29—P1—Pd1 | 114.4 (2) |
C43—C42—C41 | 115.8 (8) | C23—P1—Pd1 | 112.9 (3) |
C43—C42—Fe2 | 75.8 (5) | C17—P1—Pd1 | 116.9 (2) |
C41—C42—Fe2 | 74.4 (5) | C64—P2—C52 | 108.2 (4) |
C43—C42—H42 | 122.1 | C64—P2—C58 | 101.8 (3) |
C41—C42—H42 | 122.1 | C52—P2—C58 | 103.7 (3) |
Fe2—C42—H42 | 122.1 | C64—P2—Pd2 | 111.1 (3) |
C42—C43—C44 | 102.1 (7) | C52—P2—Pd2 | 112.6 (3) |
C42—C43—Fe2 | 64.0 (4) | C58—P2—Pd2 | 118.5 (2) |
C44—C43—Fe2 | 65.0 (4) | C6—Pd1—N1 | 79.7 (3) |
C42—C43—H43 | 128.8 | C6—Pd1—P1 | 96.6 (3) |
C44—C43—H43 | 128.8 | N1—Pd1—P1 | 166.26 (18) |
Fe2—C43—H43 | 128.8 | C6—Pd1—Cl1 | 166.5 (2) |
C45—C44—C43 | 109.2 (7) | N1—Pd1—Cl1 | 98.50 (18) |
C45—C44—Fe2 | 70.2 (5) | P1—Pd1—Cl1 | 88.11 (8) |
C43—C44—Fe2 | 72.7 (4) | C6—Pd1—Pd2 | 83.1 (2) |
C45—C44—H44 | 125.4 | N1—Pd1—Pd2 | 11.21 (18) |
C43—C44—H44 | 125.4 | P1—Pd1—Pd2 | 177.44 (6) |
Fe2—C44—H44 | 125.4 | Cl1—Pd1—Pd2 | 92.81 (5) |
C44—C45—C46 | 132.2 (7) | C6—Pd1—C70 | 119.2 (3) |
C44—C45—C41 | 112.2 (7) | N1—Pd1—C70 | 44.97 (19) |
C46—C45—C41 | 115.1 (7) | P1—Pd1—C70 | 143.21 (8) |
C44—C45—Fe2 | 70.0 (5) | Cl1—Pd1—C70 | 55.10 (7) |
C46—C45—Fe2 | 119.7 (6) | Pd2—Pd1—C70 | 37.80 (6) |
C41—C45—Fe2 | 72.2 (5) | C41—Pd2—N2 | 81.6 (3) |
N2—C46—C45 | 117.9 (7) | C41—Pd2—P2 | 96.5 (3) |
N2—C46—H46 | 121.0 | N2—Pd2—P2 | 166.51 (17) |
C45—C46—H46 | 121.0 | C41—Pd2—Cl4 | 167.1 (3) |
N2—C47—C49 | 111.4 (6) | N2—Pd2—Cl4 | 94.48 (18) |
N2—C47—C48 | 107.8 (6) | P2—Pd2—Cl4 | 90.08 (8) |
C49—C47—C48 | 114.2 (6) | C41—Pd2—Pd1 | 111.1 (3) |
N2—C47—H47 | 107.7 | N2—Pd2—Pd1 | 77.51 (16) |
C49—C47—H47 | 107.7 | P2—Pd2—Pd1 | 115.36 (6) |
C48—C47—H47 | 107.7 | Cl4—Pd2—Pd1 | 55.99 (5) |
O2—C48—C47 | 114.4 (6) |
D—H···A | D—H | H···A | D···A | D—H···A |
O2—H2C···Cl1i | 0.96 (14) | 2.60 (13) | 3.178 (6) | 119 (9) |
O1—H1C···Cl4 | 0.92 (14) | 2.65 (14) | 3.382 (6) | 136 (11) |
Symmetry code: (i) x+1, y, z. |