In the crytal structure of the title compound, [Pd
2(C
56H
50N
8)]
2(BF
4)
4·8CH
3CN·H
2O, the asymmetric 5-phenyl-3-
p-tolylpyrazolate ligands bridge (4,4′-dimethyl-2,2′-bipyridine-κ
2N,
N′)palladium(II) units in
cis and
trans fashions, resulting in two coexistent dipalladium complexes. The six-membered rings consisting of the two Pd atoms and the four pyrazolyl N atoms have boat-shaped conformations in both independent complexes; the Pd atoms are four-coordinate in square-planar environments. The crystal structure is stabilized by electrostatic forces between the cations and anions, and weak intermolecular hydrogen bonds involving tetrafluridoborate anions (C—H
F), the solvent acetonitrile molecules (C—H
N) and water molecules (C—H
O).
Supporting information
CCDC reference: 643095
Key indicators
- Single-crystal X-ray study
- T = 291 K
- Mean (C-C) = 0.007 Å
- Disorder in solvent or counterion
- R factor = 0.059
- wR factor = 0.158
- Data-to-parameter ratio = 16.2
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 3.00 Perc.
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
3 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
0 ALERT type 2 Indicator that the structure model may be wrong or deficient
1 ALERT type 3 Indicator that the structure quality may be low
1 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
Data collection: RAPID-AUTO (Rigaku Corporation, 1999); cell refinement: RAPID-AUTO; data reduction: RAPID-AUTO; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Sheldrick, 2001); software used to prepare material for publication: SHELXTL.
cis-Bis(µ-5-phenyl-3-
p-tolylpyrazolato-
κ2N:
N')bis[(4,4'-dimethyl-2,2'- bipyridine-
κ2N,
N')palladium(II)]
trans-bis(µ-5-phenyl-3-
p-tolylpyrazolato-
κ2N:
N')-bis[(4,4'-dimethyl-2,2'-
bipyridine-
κ2N,
N')palladium(II)]
tetrakis(tetrafluoridoborate) acetonitrile octasolvate monohydrate
top
Crystal data top
[Pd2(C56H50N8)]2(BF4)4·8C2H3N·H2O | F(000) = 5672 |
Mr = 2789.37 | Dx = 1.350 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 5120 reflections |
a = 22.7413 (10) Å | θ = 0.7–26.0° |
b = 21.5244 (7) Å | µ = 0.59 mm−1 |
c = 28.4239 (11) Å | T = 291 K |
β = 99.411 (3)° | Block, yellow |
V = 13726.0 (9) Å3 | 0.32 × 0.26 × 0.24 mm |
Z = 4 | |
Data collection top
Rigaku R-AXIS RAPID-IP diffractometer | 26322 independent reflections |
Radiation source: Rotating Anode | 19111 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.025 |
Oscillation scans | θmax = 26.0°, θmin = 0.9° |
Absorption correction: empirical (ABSCOR; Higashi, 1995) | h = −28→28 |
Tmin = 0.83, Tmax = 0.87 | k = −26→26 |
44262 measured reflections | l = −35→35 |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full with fixed elements per cycle | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.059 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.158 | H-atom parameters constrained |
S = 1.06 | w = 1/[σ2(Fo2) + (0.09P)2 + 1.99P] where P = (Fo2 + 2Fc2)/3 |
26322 reflections | (Δ/σ)max = 0.001 |
1629 parameters | Δρmax = 0.34 e Å−3 |
0 restraints | Δρmin = −0.91 e Å−3 |
Special details top
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
B1 | 0.8861 (2) | 0.5952 (3) | 0.38599 (19) | 0.0523 (12) | |
B2 | 0.3313 (2) | 0.8558 (3) | 0.1132 (2) | 0.0590 (14) | |
B3 | 0.1086 (2) | 0.8015 (3) | 0.3835 (2) | 0.0534 (12) | |
B4 | 0.6527 (2) | 0.5357 (3) | 0.1392 (2) | 0.0616 (15) | |
C1 | 0.0645 (2) | 0.3523 (2) | 0.42409 (16) | 0.0466 (9) | |
H1 | 0.0741 | 0.3117 | 0.4338 | 0.056* | |
C2 | 0.07371 (18) | 0.3972 (2) | 0.45786 (18) | 0.0522 (11) | |
H2 | 0.0901 | 0.3877 | 0.4892 | 0.063* | |
C3 | 0.0580 (2) | 0.4581 (3) | 0.44445 (16) | 0.0601 (12) | |
C4 | 0.0676 (2) | 0.5122 (2) | 0.47776 (17) | 0.0536 (11) | |
H4B | 0.0496 | 0.5038 | 0.5054 | 0.064* | |
H4C | 0.0498 | 0.5487 | 0.4620 | 0.064* | |
H4A | 0.1096 | 0.5190 | 0.4873 | 0.064* | |
C5 | 0.0318 (2) | 0.4679 (2) | 0.39838 (17) | 0.0566 (11) | |
H5 | 0.0188 | 0.5075 | 0.3887 | 0.068* | |
C6 | 0.0245 (2) | 0.4199 (2) | 0.36620 (17) | 0.0555 (11) | |
C7 | −0.0010 (2) | 0.4266 (2) | 0.31467 (14) | 0.0468 (9) | |
C8 | −0.0295 (2) | 0.4792 (2) | 0.29735 (16) | 0.0561 (11) | |
H8 | −0.0324 | 0.5131 | 0.3171 | 0.067* | |
C9 | −0.0552 (2) | 0.4813 (3) | 0.24783 (18) | 0.0610 (12) | |
C10 | −0.0893 (2) | 0.5372 (2) | 0.22877 (18) | 0.0582 (11) | |
H10A | −0.0813 | 0.5461 | 0.1973 | 0.087* | |
H10B | −0.0775 | 0.5720 | 0.2493 | 0.087* | |
H10C | −0.1312 | 0.5297 | 0.2274 | 0.087* | |
C11 | −0.0485 (2) | 0.4291 (2) | 0.22203 (18) | 0.0553 (11) | |
H11 | −0.0641 | 0.4283 | 0.1897 | 0.066* | |
C12 | −0.01926 (15) | 0.37742 (19) | 0.24274 (15) | 0.0402 (8) | |
H12 | −0.0153 | 0.3430 | 0.2237 | 0.048* | |
C13 | −0.08035 (19) | 0.1970 (2) | 0.42608 (16) | 0.0503 (10) | |
H13 | −0.0413 | 0.1834 | 0.4352 | 0.060* | |
C14 | −0.1161 (2) | 0.2048 (2) | 0.4596 (2) | 0.0613 (12) | |
H14 | −0.1005 | 0.1997 | 0.4917 | 0.074* | |
C15 | −0.1759 (2) | 0.2205 (3) | 0.44617 (18) | 0.0630 (13) | |
C16 | −0.2108 (3) | 0.2393 (4) | 0.48250 (17) | 0.083 (2) | |
H16A | −0.2240 | 0.2814 | 0.4768 | 0.125* | |
H16B | −0.1866 | 0.2363 | 0.5134 | 0.125* | |
H16C | −0.2447 | 0.2124 | 0.4812 | 0.125* | |
C17 | −0.1970 (2) | 0.2324 (2) | 0.40073 (16) | 0.0491 (10) | |
H17 | −0.2363 | 0.2451 | 0.3915 | 0.059* | |
C18 | −0.1586 (2) | 0.2255 (3) | 0.36657 (18) | 0.0608 (12) | |
C19 | −0.1755 (2) | 0.2395 (2) | 0.31719 (17) | 0.0527 (11) | |
C20 | −0.2302 (2) | 0.26543 (18) | 0.29774 (16) | 0.0476 (10) | |
H20 | −0.2588 | 0.2733 | 0.3169 | 0.057* | |
C21 | −0.2417 (2) | 0.2797 (2) | 0.24876 (17) | 0.0524 (10) | |
C22 | −0.3017 (2) | 0.3077 (2) | 0.22852 (16) | 0.0506 (10) | |
H22A | −0.2992 | 0.3521 | 0.2304 | 0.076* | |
H22B | −0.3312 | 0.2932 | 0.2465 | 0.076* | |
H22C | −0.3126 | 0.2954 | 0.1958 | 0.076* | |
C23 | −0.1993 (2) | 0.2656 (2) | 0.22335 (17) | 0.0507 (10) | |
H23 | −0.2063 | 0.2737 | 0.1908 | 0.061* | |
C24 | −0.1464 (2) | 0.23993 (19) | 0.24267 (16) | 0.0455 (9) | |
H24 | −0.1187 | 0.2298 | 0.2232 | 0.055* | |
C25 | 0.14342 (18) | 0.3007 (2) | 0.25044 (17) | 0.0538 (11) | |
H25 | 0.1425 | 0.2899 | 0.2820 | 0.065* | |
C26 | 0.18882 (18) | 0.3386 (2) | 0.23994 (16) | 0.0513 (11) | |
H26 | 0.2172 | 0.3545 | 0.2643 | 0.062* | |
C27 | 0.1915 (2) | 0.3529 (2) | 0.19118 (17) | 0.0524 (10) | |
C28 | 0.2427 (2) | 0.3835 (2) | 0.17720 (19) | 0.0595 (12) | |
H28A | 0.2695 | 0.3529 | 0.1684 | 0.089* | |
H28B | 0.2626 | 0.4076 | 0.2034 | 0.089* | |
H28C | 0.2297 | 0.4103 | 0.1505 | 0.089* | |
C29 | 0.14989 (19) | 0.3290 (2) | 0.15852 (17) | 0.0515 (10) | |
H29 | 0.1507 | 0.3372 | 0.1265 | 0.062* | |
C30 | 0.1041 (2) | 0.2913 (2) | 0.17092 (16) | 0.0541 (11) | |
H30 | 0.0759 | 0.2747 | 0.1468 | 0.065* | |
C31 | 0.10005 (19) | 0.2790 (2) | 0.21546 (15) | 0.0463 (9) | |
C32 | 0.05178 (17) | 0.23785 (18) | 0.22747 (15) | 0.0420 (9) | |
C33 | 0.0247 (2) | 0.1906 (2) | 0.20167 (17) | 0.0512 (10) | |
H33 | 0.0317 | 0.1766 | 0.1722 | 0.061* | |
C34 | −0.01697 (17) | 0.1668 (2) | 0.22900 (17) | 0.0474 (10) | |
C35 | −0.05772 (19) | 0.1121 (2) | 0.21796 (16) | 0.0473 (9) | |
C36 | −0.0843 (2) | 0.1015 (2) | 0.17090 (18) | 0.0567 (12) | |
H36 | −0.0747 | 0.1269 | 0.1468 | 0.068* | |
C37 | −0.1243 (2) | 0.0539 (3) | 0.15965 (18) | 0.0603 (12) | |
H37 | −0.1425 | 0.0481 | 0.1282 | 0.072* | |
C38 | −0.1379 (2) | 0.0142 (2) | 0.19545 (17) | 0.0564 (11) | |
H38 | −0.1647 | −0.0183 | 0.1877 | 0.068* | |
C39 | −0.1111 (2) | 0.0234 (2) | 0.24251 (18) | 0.0613 (13) | |
H39 | −0.1200 | −0.0028 | 0.2664 | 0.074* | |
C40 | −0.0711 (2) | 0.0721 (2) | 0.25347 (16) | 0.0496 (10) | |
H40 | −0.0530 | 0.0781 | 0.2849 | 0.059* | |
C41 | 0.22815 (18) | 0.1969 (2) | 0.39971 (15) | 0.0444 (9) | |
H41 | 0.2244 | 0.1545 | 0.4047 | 0.053* | |
C42 | 0.2839 (2) | 0.2238 (2) | 0.40443 (17) | 0.0517 (10) | |
H42 | 0.3180 | 0.2000 | 0.4129 | 0.062* | |
C43 | 0.2880 (2) | 0.2860 (2) | 0.39641 (18) | 0.0581 (12) | |
C44 | 0.3483 (3) | 0.3153 (3) | 0.4091 (2) | 0.0736 (16) | |
H44A | 0.3734 | 0.2892 | 0.4313 | 0.110* | |
H44B | 0.3444 | 0.3552 | 0.4233 | 0.110* | |
H44C | 0.3658 | 0.3203 | 0.3808 | 0.110* | |
C45 | 0.2393 (2) | 0.3238 (2) | 0.38443 (17) | 0.0551 (11) | |
H45 | 0.2437 | 0.3662 | 0.3797 | 0.066* | |
C46 | 0.1831 (2) | 0.2967 (2) | 0.37964 (15) | 0.0481 (10) | |
H46 | 0.1492 | 0.3209 | 0.3712 | 0.058* | |
C47 | 0.17782 (19) | 0.2335 (2) | 0.38740 (16) | 0.0481 (10) | |
C48 | 0.1193 (2) | 0.1990 (2) | 0.38359 (18) | 0.0578 (12) | |
C49 | 0.1117 (2) | 0.1417 (2) | 0.4002 (2) | 0.0618 (12) | |
H49 | 0.1406 | 0.1162 | 0.4174 | 0.074* | |
C50 | 0.0517 (2) | 0.1284 (2) | 0.38644 (17) | 0.0539 (11) | |
C51 | 0.02168 (19) | 0.06853 (18) | 0.39114 (15) | 0.0434 (9) | |
C52 | 0.0553 (2) | 0.0137 (2) | 0.39328 (14) | 0.0521 (11) | |
H52A | 0.0961 | 0.0162 | 0.3933 | 0.062* | |
C53 | 0.02887 (17) | −0.04441 (19) | 0.39538 (15) | 0.0425 (9) | |
H53A | 0.0526 | −0.0799 | 0.3982 | 0.051* | |
C54 | −0.03233 (18) | −0.05022 (19) | 0.39328 (14) | 0.0412 (8) | |
H54A | −0.0495 | −0.0893 | 0.3946 | 0.049* | |
C55 | −0.0692 (2) | 0.0049 (2) | 0.38896 (16) | 0.0531 (10) | |
H55A | −0.1106 | 0.0021 | 0.3849 | 0.064* | |
C56 | −0.04014 (19) | 0.0629 (2) | 0.39121 (16) | 0.0460 (9) | |
H56A | −0.0625 | 0.0988 | 0.3928 | 0.055* | |
C57 | 0.53365 (17) | 0.6213 (2) | 0.43112 (13) | 0.0424 (9) | |
H57 | 0.5243 | 0.6615 | 0.4393 | 0.051* | |
C58 | 0.55737 (17) | 0.57808 (17) | 0.46696 (12) | 0.0371 (8) | |
H58 | 0.5652 | 0.5912 | 0.4985 | 0.044* | |
C59 | 0.5690 (2) | 0.5184 (2) | 0.45670 (16) | 0.0494 (10) | |
C60 | 0.58974 (18) | 0.4698 (2) | 0.49321 (14) | 0.0435 (9) | |
H60A | 0.5980 | 0.4887 | 0.5242 | 0.065* | |
H60B | 0.6253 | 0.4506 | 0.4859 | 0.065* | |
H60C | 0.5592 | 0.4389 | 0.4930 | 0.065* | |
C61 | 0.56055 (18) | 0.50174 (19) | 0.40879 (14) | 0.0429 (9) | |
H61 | 0.5695 | 0.4615 | 0.4004 | 0.051* | |
C62 | 0.53950 (17) | 0.5431 (2) | 0.37420 (14) | 0.0430 (9) | |
C63 | 0.5358 (2) | 0.5327 (2) | 0.32206 (17) | 0.0564 (11) | |
C64 | 0.5544 (2) | 0.4786 (2) | 0.30419 (17) | 0.0521 (10) | |
H64 | 0.5670 | 0.4454 | 0.3243 | 0.063* | |
C65 | 0.5543 (2) | 0.4736 (3) | 0.25371 (19) | 0.0628 (13) | |
C66 | 0.5758 (2) | 0.4144 (2) | 0.23146 (18) | 0.0560 (11) | |
H66A | 0.5729 | 0.4200 | 0.1977 | 0.084* | |
H66B | 0.5514 | 0.3799 | 0.2376 | 0.084* | |
H66C | 0.6165 | 0.4064 | 0.2452 | 0.084* | |
C67 | 0.5322 (2) | 0.5248 (2) | 0.22625 (18) | 0.0557 (11) | |
H67 | 0.5313 | 0.5241 | 0.1934 | 0.067* | |
C68 | 0.5127 (2) | 0.5740 (3) | 0.24619 (17) | 0.0582 (12) | |
H68 | 0.4970 | 0.6066 | 0.2265 | 0.070* | |
C69 | 0.6506 (2) | 0.7558 (2) | 0.42360 (17) | 0.0529 (11) | |
H69 | 0.6151 | 0.7699 | 0.4320 | 0.063* | |
C70 | 0.6985 (2) | 0.7438 (2) | 0.45859 (18) | 0.0559 (11) | |
H70 | 0.6942 | 0.7484 | 0.4904 | 0.067* | |
C71 | 0.7528 (2) | 0.7251 (2) | 0.44778 (18) | 0.0569 (11) | |
C72 | 0.8065 (2) | 0.7178 (3) | 0.48535 (18) | 0.0618 (13) | |
H72A | 0.8078 | 0.7511 | 0.5080 | 0.093* | |
H72B | 0.8418 | 0.7190 | 0.4708 | 0.093* | |
H72C | 0.8046 | 0.6788 | 0.5013 | 0.093* | |
C73 | 0.7572 (2) | 0.7205 (2) | 0.39987 (17) | 0.0567 (12) | |
H73 | 0.7936 | 0.7120 | 0.3903 | 0.068* | |
C74 | 0.70605 (19) | 0.7289 (2) | 0.36666 (18) | 0.0513 (10) | |
C75 | 0.7059 (2) | 0.7172 (2) | 0.31497 (18) | 0.0563 (12) | |
C76 | 0.7518 (2) | 0.6926 (3) | 0.29570 (18) | 0.0664 (14) | |
H76 | 0.7876 | 0.6837 | 0.3155 | 0.080* | |
C77 | 0.7465 (2) | 0.6806 (3) | 0.2477 (2) | 0.0650 (14) | |
C78 | 0.7946 (2) | 0.6500 (3) | 0.22785 (17) | 0.0604 (12) | |
H78A | 0.8256 | 0.6379 | 0.2533 | 0.091* | |
H78B | 0.8105 | 0.6782 | 0.2070 | 0.091* | |
H78C | 0.7792 | 0.6138 | 0.2103 | 0.091* | |
C79 | 0.6919 (2) | 0.6918 (2) | 0.22046 (16) | 0.0511 (11) | |
H79 | 0.6857 | 0.6839 | 0.1879 | 0.061* | |
C80 | 0.6460 (2) | 0.7150 (2) | 0.24195 (17) | 0.0586 (12) | |
H80 | 0.6094 | 0.7221 | 0.2227 | 0.070* | |
C81 | 0.57370 (17) | 0.87549 (18) | 0.24264 (14) | 0.0398 (8) | |
H81 | 0.5774 | 0.8686 | 0.2753 | 0.048* | |
C82 | 0.60421 (17) | 0.92430 (19) | 0.22554 (14) | 0.0400 (8) | |
H82 | 0.6283 | 0.9501 | 0.2468 | 0.048* | |
C83 | 0.59866 (18) | 0.9345 (2) | 0.17673 (15) | 0.0448 (9) | |
C84 | 0.6291 (2) | 0.9876 (2) | 0.15822 (18) | 0.0571 (11) | |
H84A | 0.6296 | 1.0222 | 0.1796 | 0.086* | |
H84B | 0.6082 | 0.9990 | 0.1273 | 0.086* | |
H84C | 0.6692 | 0.9760 | 0.1557 | 0.086* | |
C85 | 0.56261 (16) | 0.89598 (18) | 0.14502 (14) | 0.0401 (8) | |
H85 | 0.5589 | 0.9028 | 0.1124 | 0.048* | |
C86 | 0.53210 (19) | 0.8472 (3) | 0.16213 (18) | 0.0578 (12) | |
H86 | 0.5080 | 0.8213 | 0.1409 | 0.069* | |
C87 | 0.5376 (2) | 0.8369 (3) | 0.21094 (18) | 0.0599 (13) | |
C88 | 0.5030 (2) | 0.7863 (2) | 0.22573 (16) | 0.0470 (9) | |
C89 | 0.44953 (19) | 0.7604 (2) | 0.20472 (19) | 0.0559 (11) | |
H89 | 0.4274 | 0.7721 | 0.1756 | 0.067* | |
C90 | 0.4349 (2) | 0.7151 (3) | 0.23363 (17) | 0.0606 (13) | |
C91 | 0.3813 (2) | 0.6760 (2) | 0.22708 (17) | 0.0534 (11) | |
C92 | 0.3549 (2) | 0.6607 (2) | 0.18099 (19) | 0.0606 (12) | |
H92 | 0.3712 | 0.6755 | 0.1552 | 0.073* | |
C93 | 0.3047 (2) | 0.6237 (3) | 0.17337 (18) | 0.0595 (12) | |
H93 | 0.2871 | 0.6138 | 0.1424 | 0.071* | |
C94 | 0.2802 (2) | 0.6011 (2) | 0.21186 (16) | 0.0548 (11) | |
H94 | 0.2465 | 0.5759 | 0.2067 | 0.066* | |
C95 | 0.3066 (2) | 0.6165 (2) | 0.25799 (17) | 0.0507 (10) | |
H95 | 0.2903 | 0.6017 | 0.2838 | 0.061* | |
C96 | 0.3571 (3) | 0.6535 (3) | 0.2658 (2) | 0.0656 (13) | |
H96 | 0.3748 | 0.6634 | 0.2968 | 0.079* | |
C97 | 0.3367 (2) | 0.7647 (3) | 0.39880 (18) | 0.0632 (13) | |
H97 | 0.3378 | 0.8077 | 0.3961 | 0.076* | |
C98 | 0.2844 (2) | 0.7355 (3) | 0.40587 (18) | 0.0613 (13) | |
H98 | 0.2508 | 0.7589 | 0.4088 | 0.074* | |
C99 | 0.2827 (2) | 0.6709 (2) | 0.40854 (17) | 0.0530 (10) | |
C100 | 0.2284 (2) | 0.6403 (3) | 0.42401 (17) | 0.0558 (11) | |
H10D | 0.2353 | 0.5965 | 0.4281 | 0.084* | |
H10E | 0.1940 | 0.6471 | 0.4000 | 0.084* | |
H10F | 0.2216 | 0.6581 | 0.4536 | 0.084* | |
C101 | 0.3331 (2) | 0.6365 (2) | 0.40527 (18) | 0.0591 (12) | |
H101 | 0.3318 | 0.5935 | 0.4077 | 0.071* | |
C102 | 0.3856 (2) | 0.6650 (2) | 0.39838 (18) | 0.0617 (13) | |
H102 | 0.4191 | 0.6414 | 0.3956 | 0.074* | |
C103 | 0.38751 (19) | 0.72996 (19) | 0.39569 (14) | 0.0433 (9) | |
C104 | 0.44139 (19) | 0.76244 (19) | 0.38657 (15) | 0.0451 (9) | |
C105 | 0.4559 (2) | 0.8228 (3) | 0.39735 (18) | 0.0619 (12) | |
H105 | 0.4338 | 0.8508 | 0.4123 | 0.074* | |
C106 | 0.5099 (2) | 0.8351 (2) | 0.38181 (17) | 0.0525 (10) | |
C107 | 0.5415 (2) | 0.89605 (19) | 0.38341 (15) | 0.0453 (9) | |
C108 | 0.5125 (2) | 0.9488 (2) | 0.39519 (18) | 0.0545 (11) | |
H108 | 0.4735 | 0.9457 | 0.4010 | 0.065* | |
C109 | 0.5408 (2) | 1.0069 (2) | 0.39862 (17) | 0.0558 (11) | |
H109 | 0.5214 | 1.0423 | 0.4071 | 0.067* | |
C110 | 0.5990 (2) | 1.0099 (2) | 0.38893 (17) | 0.0517 (10) | |
H110 | 0.6181 | 1.0482 | 0.3899 | 0.062* | |
C111 | 0.6285 (2) | 0.95784 (19) | 0.37802 (16) | 0.0477 (10) | |
H111 | 0.6679 | 0.9608 | 0.3732 | 0.057* | |
C112 | 0.60011 (19) | 0.9008 (2) | 0.37405 (18) | 0.0537 (11) | |
H112 | 0.6197 | 0.8659 | 0.3652 | 0.064* | |
C113 | 0.7439 (3) | 0.9744 (3) | 0.95952 (18) | 0.0661 (13) | |
H11A | 0.7236 | 0.9402 | 0.9422 | 0.099* | |
H11B | 0.7836 | 0.9774 | 0.9524 | 0.099* | |
H11C | 0.7227 | 1.0122 | 0.9503 | 0.099* | |
C114 | 0.7465 (2) | 0.9640 (2) | 1.01218 (18) | 0.0570 (11) | |
C115 | 0.2825 (2) | 0.0210 (2) | 0.19668 (15) | 0.0510 (10) | |
H11D | 0.2490 | 0.0438 | 0.2043 | 0.077* | |
H11E | 0.3088 | 0.0105 | 0.2256 | 0.077* | |
H11F | 0.2687 | −0.0164 | 0.1800 | 0.077* | |
C116 | 0.31395 (18) | 0.0586 (2) | 0.16690 (16) | 0.0462 (9) | |
C117 | 0.2284 (2) | 0.0962 (3) | 0.53564 (18) | 0.0605 (12) | |
H11G | 0.2061 | 0.0593 | 0.5398 | 0.091* | |
H11H | 0.2022 | 0.1272 | 0.5196 | 0.091* | |
H11I | 0.2466 | 0.1116 | 0.5663 | 0.091* | |
C118 | 0.2748 (2) | 0.0817 (3) | 0.50710 (18) | 0.0609 (13) | |
C119 | 0.4687 (2) | 0.1707 (3) | 0.3671 (2) | 0.0646 (13) | |
H11J | 0.4384 | 0.2019 | 0.3598 | 0.097* | |
H11K | 0.4607 | 0.1370 | 0.3449 | 0.097* | |
H11L | 0.5069 | 0.1884 | 0.3649 | 0.097* | |
C120 | 0.4690 (2) | 0.1472 (3) | 0.41637 (19) | 0.0625 (13) | |
C121 | 0.60271 (18) | 0.2514 (2) | 0.47011 (17) | 0.0490 (10) | |
H12A | 0.6336 | 0.2692 | 0.4933 | 0.074* | |
H12B | 0.6155 | 0.2504 | 0.4396 | 0.074* | |
H12C | 0.5945 | 0.2099 | 0.4796 | 0.074* | |
C122 | 0.5483 (2) | 0.2894 (2) | 0.46692 (18) | 0.0531 (11) | |
C123 | 0.6182 (2) | 0.0929 (2) | 0.49730 (16) | 0.0525 (10) | |
H12D | 0.5993 | 0.1216 | 0.5159 | 0.079* | |
H12E | 0.6135 | 0.0514 | 0.5084 | 0.079* | |
H12F | 0.6002 | 0.0960 | 0.4644 | 0.079* | |
C124 | 0.6820 (2) | 0.1077 (3) | 0.50211 (19) | 0.0609 (12) | |
C125 | 0.8443 (2) | 0.4114 (2) | 0.36545 (16) | 0.0502 (10) | |
H12G | 0.8277 | 0.4472 | 0.3784 | 0.075* | |
H12H | 0.8128 | 0.3837 | 0.3523 | 0.075* | |
H12I | 0.8661 | 0.4241 | 0.3409 | 0.075* | |
C126 | 0.8850 (2) | 0.3792 (2) | 0.40367 (18) | 0.0566 (11) | |
C127 | 1.0107 (2) | 0.6954 (3) | 0.45509 (17) | 0.0570 (11) | |
H12J | 0.9875 | 0.6810 | 0.4259 | 0.085* | |
H12K | 1.0208 | 0.6608 | 0.4762 | 0.085* | |
H12L | 1.0465 | 0.7146 | 0.4484 | 0.085* | |
C128 | 0.9752 (2) | 0.7418 (2) | 0.47816 (17) | 0.0510 (10) | |
F11 | 0.94393 (11) | 0.58193 (11) | 0.38873 (9) | 0.0513 (6) | |
F12 | 0.88117 (12) | 0.65735 (12) | 0.38618 (9) | 0.0546 (6) | |
F13 | 0.86440 (13) | 0.57143 (14) | 0.42226 (11) | 0.0675 (8) | |
F14 | 0.85499 (12) | 0.57849 (13) | 0.34366 (9) | 0.0557 (6) | |
F21 | 0.38971 (12) | 0.86540 (11) | 0.11317 (8) | 0.0498 (6) | |
F22 | 0.32331 (10) | 0.79406 (12) | 0.11284 (9) | 0.0483 (5) | |
F23 | 0.29659 (12) | 0.88028 (14) | 0.07526 (10) | 0.0618 (7) | |
F24 | 0.31939 (13) | 0.87925 (13) | 0.15475 (11) | 0.0642 (7) | |
F31 | 0.12260 (12) | 0.85058 (13) | 0.36060 (9) | 0.0569 (6) | |
F32 | 0.11329 (10) | 0.81003 (10) | 0.43158 (9) | 0.0451 (5) | |
F33 | 0.05224 (11) | 0.78555 (13) | 0.36874 (8) | 0.0527 (6) | |
F34 | 0.14269 (9) | 0.75426 (11) | 0.37511 (8) | 0.0430 (5) | |
F41 | 0.66607 (10) | 0.50163 (10) | 0.10330 (8) | 0.0421 (5) | |
F42 | 0.66531 (12) | 0.59604 (12) | 0.13201 (9) | 0.0549 (6) | |
F43 | 0.59324 (10) | 0.53150 (11) | 0.14003 (8) | 0.0457 (5) | |
F44 | 0.68545 (10) | 0.51913 (11) | 0.18095 (8) | 0.0450 (5) | |
N1 | 0.04343 (15) | 0.36101 (15) | 0.37960 (13) | 0.0433 (7) | |
N2 | 0.00355 (15) | 0.37476 (16) | 0.28895 (12) | 0.0439 (7) | |
N3 | −0.10099 (15) | 0.20884 (17) | 0.37981 (12) | 0.0447 (8) | |
N4 | −0.13395 (16) | 0.22928 (14) | 0.28866 (12) | 0.0415 (7) | |
N5 | 0.02962 (17) | 0.24265 (19) | 0.26880 (14) | 0.0530 (9) | |
N6 | −0.01283 (18) | 0.19793 (19) | 0.26918 (15) | 0.0570 (9) | |
N7 | 0.06719 (17) | 0.22474 (18) | 0.36373 (14) | 0.0523 (9) | |
N8 | 0.02539 (18) | 0.1795 (2) | 0.36520 (15) | 0.0584 (10) | |
N9 | 0.65446 (17) | 0.74749 (19) | 0.37739 (14) | 0.0543 (9) | |
N10 | 0.65049 (17) | 0.7276 (2) | 0.28726 (15) | 0.0568 (9) | |
N11 | 0.52502 (18) | 0.6037 (2) | 0.38563 (14) | 0.0571 (10) | |
N12 | 0.51408 (17) | 0.58007 (18) | 0.29448 (14) | 0.0546 (9) | |
N13 | 0.51997 (18) | 0.75624 (19) | 0.26753 (14) | 0.0562 (9) | |
N14 | 0.47733 (19) | 0.71098 (19) | 0.27181 (14) | 0.0567 (10) | |
N15 | 0.52535 (18) | 0.78107 (19) | 0.36297 (16) | 0.0583 (10) | |
N16 | 0.48613 (19) | 0.73642 (19) | 0.36697 (14) | 0.0597 (11) | |
N17 | 0.74568 (18) | 0.95712 (19) | 1.05238 (15) | 0.0623 (11) | |
N18 | 0.33499 (18) | 0.0907 (2) | 0.13963 (15) | 0.0596 (10) | |
N19 | 0.3122 (2) | 0.0704 (2) | 0.48510 (15) | 0.0659 (12) | |
N20 | 0.46869 (17) | 0.12847 (18) | 0.45387 (13) | 0.0546 (10) | |
N21 | 0.50470 (19) | 0.3187 (2) | 0.46512 (14) | 0.0614 (10) | |
N22 | 0.73212 (19) | 0.1157 (2) | 0.50751 (16) | 0.0645 (11) | |
N23 | 0.91725 (19) | 0.3541 (2) | 0.43263 (16) | 0.0706 (13) | |
N24 | 0.94684 (18) | 0.7778 (2) | 0.49433 (15) | 0.0647 (11) | |
O1 | 0.2151 (3) | 0.9374 (3) | 0.3576 (2) | 0.0351 (13) | 0.40 |
H1D | 0.2055 | 0.8999 | 0.3619 | 0.042* | 0.40 |
H1C | 0.2482 | 0.9454 | 0.3752 | 0.053* | 0.40 |
O2 | 1.0000 | 1.0000 | 0.5000 | 0.0580 (19) | 0.60 |
H2E | 1.0294 | 0.9868 | 0.5198 | 0.070* | 0.30 |
H2F | 0.9687 | 0.9992 | 0.5128 | 0.070* | 0.30 |
O3 | 0.1173 (5) | 0.9633 (6) | 0.5096 (4) | 0.066 (3) | 0.30 |
H3D | 0.1461 | 0.9603 | 0.5326 | 0.079* | 0.30 |
H3C | 0.1147 | 0.9300 | 0.4932 | 0.098* | 0.30 |
Pd1 | 0.039090 (17) | 0.30051 (2) | 0.324600 (14) | 0.06117 (11) | |
Pd2 | −0.054720 (14) | 0.200790 (19) | 0.325570 (14) | 0.05519 (10) | |
Pd3 | 0.587730 (15) | 0.756700 (15) | 0.323260 (12) | 0.04586 (8) | |
Pd4 | 0.496900 (14) | 0.658220 (18) | 0.329490 (14) | 0.05398 (10) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
B1 | 0.056 (3) | 0.049 (3) | 0.051 (3) | −0.023 (2) | 0.005 (2) | 0.012 (2) |
B2 | 0.056 (3) | 0.048 (3) | 0.072 (4) | −0.020 (2) | 0.011 (3) | 0.021 (3) |
B3 | 0.038 (2) | 0.060 (3) | 0.060 (3) | −0.013 (2) | 0.004 (2) | 0.004 (3) |
B4 | 0.038 (2) | 0.075 (4) | 0.069 (4) | −0.022 (2) | 0.004 (2) | −0.020 (3) |
C1 | 0.058 (2) | 0.036 (2) | 0.050 (2) | −0.0033 (17) | 0.0194 (19) | −0.0088 (18) |
C2 | 0.039 (2) | 0.055 (3) | 0.065 (3) | −0.0102 (18) | 0.0167 (19) | −0.013 (2) |
C3 | 0.069 (3) | 0.074 (3) | 0.039 (2) | −0.014 (2) | 0.015 (2) | −0.013 (2) |
C4 | 0.066 (3) | 0.045 (2) | 0.052 (3) | −0.013 (2) | 0.017 (2) | 0.001 (2) |
C5 | 0.068 (3) | 0.049 (3) | 0.055 (3) | −0.015 (2) | 0.016 (2) | 0.004 (2) |
C6 | 0.064 (3) | 0.052 (3) | 0.049 (2) | −0.003 (2) | 0.006 (2) | 0.002 (2) |
C7 | 0.065 (3) | 0.041 (2) | 0.036 (2) | −0.0038 (18) | 0.0120 (18) | −0.0041 (17) |
C8 | 0.063 (3) | 0.064 (3) | 0.044 (2) | 0.003 (2) | 0.017 (2) | 0.011 (2) |
C9 | 0.065 (3) | 0.063 (3) | 0.055 (3) | 0.011 (2) | 0.011 (2) | 0.016 (2) |
C10 | 0.062 (3) | 0.061 (3) | 0.052 (3) | −0.003 (2) | 0.012 (2) | 0.016 (2) |
C11 | 0.053 (2) | 0.058 (3) | 0.056 (3) | 0.012 (2) | 0.013 (2) | 0.012 (2) |
C12 | 0.0306 (17) | 0.040 (2) | 0.050 (2) | 0.0030 (14) | 0.0066 (15) | −0.0025 (17) |
C13 | 0.040 (2) | 0.060 (3) | 0.053 (2) | 0.0076 (18) | 0.0137 (18) | 0.011 (2) |
C14 | 0.064 (3) | 0.058 (3) | 0.065 (3) | 0.015 (2) | 0.017 (2) | 0.007 (2) |
C15 | 0.078 (3) | 0.061 (3) | 0.052 (3) | −0.031 (3) | 0.018 (2) | −0.022 (2) |
C16 | 0.079 (4) | 0.135 (6) | 0.034 (2) | −0.039 (4) | 0.005 (2) | 0.014 (3) |
C17 | 0.063 (3) | 0.040 (2) | 0.047 (2) | −0.0175 (19) | 0.019 (2) | −0.0175 (19) |
C18 | 0.067 (3) | 0.068 (3) | 0.052 (3) | 0.006 (2) | 0.022 (2) | −0.002 (2) |
C19 | 0.059 (3) | 0.049 (2) | 0.052 (2) | −0.018 (2) | 0.015 (2) | −0.014 (2) |
C20 | 0.064 (3) | 0.0274 (19) | 0.056 (2) | 0.0059 (17) | 0.023 (2) | 0.0008 (18) |
C21 | 0.053 (2) | 0.051 (3) | 0.055 (3) | 0.0008 (19) | 0.013 (2) | −0.009 (2) |
C22 | 0.056 (2) | 0.047 (2) | 0.052 (2) | 0.0121 (19) | 0.0171 (19) | 0.003 (2) |
C23 | 0.062 (3) | 0.044 (2) | 0.049 (2) | 0.0013 (19) | 0.017 (2) | −0.0036 (19) |
C24 | 0.056 (2) | 0.032 (2) | 0.049 (2) | 0.0014 (17) | 0.0078 (18) | 0.0051 (17) |
C25 | 0.037 (2) | 0.068 (3) | 0.057 (3) | −0.0143 (19) | 0.0095 (18) | 0.012 (2) |
C26 | 0.038 (2) | 0.066 (3) | 0.048 (2) | −0.0021 (19) | 0.0017 (17) | −0.016 (2) |
C27 | 0.057 (2) | 0.050 (3) | 0.053 (3) | 0.003 (2) | 0.017 (2) | −0.001 (2) |
C28 | 0.069 (3) | 0.049 (3) | 0.062 (3) | 0.017 (2) | 0.015 (2) | −0.007 (2) |
C29 | 0.047 (2) | 0.053 (3) | 0.055 (3) | 0.0112 (19) | 0.0104 (19) | 0.001 (2) |
C30 | 0.055 (2) | 0.067 (3) | 0.041 (2) | −0.003 (2) | 0.0129 (19) | −0.006 (2) |
C31 | 0.051 (2) | 0.044 (2) | 0.043 (2) | 0.0023 (18) | 0.0060 (18) | 0.0124 (18) |
C32 | 0.0428 (19) | 0.034 (2) | 0.049 (2) | 0.0089 (15) | 0.0076 (17) | 0.0192 (17) |
C33 | 0.058 (2) | 0.046 (2) | 0.051 (2) | −0.0022 (19) | 0.011 (2) | −0.003 (2) |
C34 | 0.0374 (19) | 0.039 (2) | 0.068 (3) | 0.0156 (16) | 0.0166 (18) | 0.016 (2) |
C35 | 0.049 (2) | 0.039 (2) | 0.054 (2) | 0.0060 (17) | 0.0107 (18) | −0.0006 (19) |
C36 | 0.049 (2) | 0.060 (3) | 0.064 (3) | −0.008 (2) | 0.015 (2) | −0.023 (2) |
C37 | 0.056 (3) | 0.069 (3) | 0.057 (3) | −0.014 (2) | 0.011 (2) | 0.004 (2) |
C38 | 0.050 (2) | 0.065 (3) | 0.057 (3) | −0.011 (2) | 0.018 (2) | 0.002 (2) |
C39 | 0.073 (3) | 0.059 (3) | 0.059 (3) | −0.018 (2) | 0.032 (2) | −0.014 (2) |
C40 | 0.065 (3) | 0.043 (2) | 0.042 (2) | 0.0057 (19) | 0.0124 (19) | 0.0001 (18) |
C41 | 0.044 (2) | 0.044 (2) | 0.045 (2) | 0.0109 (17) | 0.0106 (17) | 0.0053 (18) |
C42 | 0.064 (3) | 0.038 (2) | 0.056 (3) | 0.0051 (19) | 0.017 (2) | 0.0136 (19) |
C43 | 0.070 (3) | 0.057 (3) | 0.051 (3) | −0.012 (2) | 0.020 (2) | −0.011 (2) |
C44 | 0.076 (3) | 0.060 (3) | 0.091 (4) | −0.022 (3) | 0.032 (3) | −0.005 (3) |
C45 | 0.060 (3) | 0.052 (3) | 0.056 (3) | −0.007 (2) | 0.016 (2) | −0.017 (2) |
C46 | 0.062 (3) | 0.041 (2) | 0.042 (2) | 0.0081 (19) | 0.0125 (19) | −0.0094 (18) |
C47 | 0.046 (2) | 0.054 (3) | 0.046 (2) | −0.0010 (18) | 0.0139 (18) | 0.006 (2) |
C48 | 0.056 (3) | 0.060 (3) | 0.060 (3) | 0.016 (2) | 0.018 (2) | 0.025 (2) |
C49 | 0.066 (3) | 0.047 (3) | 0.075 (3) | 0.011 (2) | 0.017 (2) | 0.018 (2) |
C50 | 0.054 (2) | 0.047 (2) | 0.058 (3) | 0.0048 (19) | 0.002 (2) | −0.007 (2) |
C51 | 0.053 (2) | 0.0296 (19) | 0.049 (2) | −0.0085 (16) | 0.0134 (18) | −0.0021 (17) |
C52 | 0.064 (3) | 0.064 (3) | 0.032 (2) | 0.012 (2) | 0.0167 (18) | 0.018 (2) |
C53 | 0.0371 (18) | 0.042 (2) | 0.050 (2) | 0.0139 (16) | 0.0134 (16) | 0.0064 (18) |
C54 | 0.055 (2) | 0.035 (2) | 0.0364 (19) | 0.0103 (17) | 0.0134 (17) | 0.0031 (16) |
C55 | 0.064 (3) | 0.046 (2) | 0.050 (2) | 0.009 (2) | 0.013 (2) | 0.007 (2) |
C56 | 0.046 (2) | 0.042 (2) | 0.052 (2) | −0.0017 (17) | 0.0145 (18) | −0.0044 (19) |
C57 | 0.044 (2) | 0.053 (2) | 0.0303 (18) | −0.0039 (17) | 0.0082 (15) | −0.0010 (17) |
C58 | 0.051 (2) | 0.0355 (19) | 0.0266 (17) | −0.0163 (16) | 0.0126 (15) | −0.0059 (15) |
C59 | 0.058 (2) | 0.044 (2) | 0.051 (2) | 0.0093 (19) | 0.022 (2) | 0.0043 (19) |
C60 | 0.046 (2) | 0.049 (2) | 0.0354 (19) | 0.0008 (17) | 0.0071 (16) | 0.0052 (17) |
C61 | 0.055 (2) | 0.034 (2) | 0.042 (2) | 0.0039 (16) | 0.0140 (17) | 0.0067 (17) |
C62 | 0.0386 (19) | 0.050 (2) | 0.041 (2) | −0.0002 (16) | 0.0088 (16) | −0.0030 (18) |
C63 | 0.060 (3) | 0.063 (3) | 0.049 (2) | 0.005 (2) | 0.018 (2) | 0.010 (2) |
C64 | 0.055 (2) | 0.052 (3) | 0.052 (2) | −0.012 (2) | 0.016 (2) | −0.004 (2) |
C65 | 0.059 (3) | 0.073 (3) | 0.057 (3) | −0.017 (2) | 0.011 (2) | −0.015 (3) |
C66 | 0.050 (2) | 0.062 (3) | 0.058 (3) | −0.010 (2) | 0.013 (2) | −0.019 (2) |
C67 | 0.050 (2) | 0.062 (3) | 0.055 (3) | −0.001 (2) | 0.011 (2) | 0.002 (2) |
C68 | 0.061 (3) | 0.069 (3) | 0.047 (2) | −0.018 (2) | 0.015 (2) | −0.012 (2) |
C69 | 0.056 (2) | 0.052 (3) | 0.054 (2) | 0.018 (2) | 0.019 (2) | 0.005 (2) |
C70 | 0.062 (3) | 0.054 (3) | 0.053 (3) | −0.007 (2) | 0.013 (2) | 0.011 (2) |
C71 | 0.069 (3) | 0.048 (3) | 0.055 (3) | −0.008 (2) | 0.010 (2) | −0.019 (2) |
C72 | 0.068 (3) | 0.061 (3) | 0.055 (3) | −0.026 (2) | 0.007 (2) | −0.009 (2) |
C73 | 0.057 (3) | 0.057 (3) | 0.049 (3) | 0.018 (2) | −0.014 (2) | −0.014 (2) |
C74 | 0.043 (2) | 0.049 (2) | 0.065 (3) | −0.0094 (18) | 0.016 (2) | −0.012 (2) |
C75 | 0.050 (2) | 0.051 (3) | 0.058 (3) | −0.0087 (19) | −0.021 (2) | −0.013 (2) |
C76 | 0.053 (3) | 0.092 (4) | 0.055 (3) | 0.020 (3) | 0.010 (2) | 0.033 (3) |
C77 | 0.052 (3) | 0.067 (3) | 0.067 (3) | 0.023 (2) | −0.020 (2) | 0.007 (3) |
C78 | 0.064 (3) | 0.072 (3) | 0.040 (2) | 0.004 (2) | −0.006 (2) | 0.004 (2) |
C79 | 0.061 (3) | 0.040 (2) | 0.042 (2) | 0.0087 (19) | −0.0211 (19) | −0.0077 (19) |
C80 | 0.067 (3) | 0.061 (3) | 0.050 (3) | −0.028 (2) | 0.017 (2) | −0.019 (2) |
C81 | 0.0398 (19) | 0.039 (2) | 0.043 (2) | 0.0068 (15) | 0.0123 (16) | 0.0080 (17) |
C82 | 0.0404 (19) | 0.048 (2) | 0.0344 (18) | 0.0006 (16) | 0.0130 (15) | 0.0058 (17) |
C83 | 0.044 (2) | 0.046 (2) | 0.050 (2) | 0.0044 (17) | 0.0242 (18) | 0.0075 (19) |
C84 | 0.055 (2) | 0.056 (3) | 0.061 (3) | −0.017 (2) | 0.012 (2) | 0.007 (2) |
C85 | 0.0401 (18) | 0.042 (2) | 0.0407 (19) | −0.0193 (16) | 0.0135 (15) | 0.0126 (17) |
C86 | 0.037 (2) | 0.078 (3) | 0.056 (3) | −0.008 (2) | 0.0007 (18) | 0.005 (2) |
C87 | 0.041 (2) | 0.079 (3) | 0.058 (3) | 0.021 (2) | 0.0053 (19) | 0.029 (3) |
C88 | 0.057 (2) | 0.037 (2) | 0.049 (2) | 0.0081 (18) | 0.0153 (19) | 0.0065 (18) |
C89 | 0.038 (2) | 0.060 (3) | 0.072 (3) | 0.0160 (19) | 0.014 (2) | 0.010 (2) |
C90 | 0.062 (3) | 0.077 (3) | 0.044 (2) | 0.019 (2) | 0.013 (2) | 0.013 (2) |
C91 | 0.068 (3) | 0.043 (2) | 0.049 (2) | 0.019 (2) | 0.010 (2) | 0.0032 (19) |
C92 | 0.065 (3) | 0.057 (3) | 0.058 (3) | 0.014 (2) | 0.005 (2) | −0.008 (2) |
C93 | 0.057 (3) | 0.069 (3) | 0.052 (3) | 0.000 (2) | 0.007 (2) | 0.000 (2) |
C94 | 0.078 (3) | 0.046 (3) | 0.040 (2) | 0.012 (2) | 0.009 (2) | 0.0035 (19) |
C95 | 0.059 (3) | 0.039 (2) | 0.057 (3) | −0.0015 (18) | 0.020 (2) | 0.0079 (19) |
C96 | 0.072 (3) | 0.068 (3) | 0.059 (3) | −0.013 (3) | 0.015 (2) | −0.014 (3) |
C97 | 0.053 (3) | 0.082 (4) | 0.056 (3) | −0.001 (2) | 0.011 (2) | −0.019 (3) |
C98 | 0.052 (3) | 0.076 (3) | 0.058 (3) | −0.020 (2) | 0.013 (2) | −0.010 (3) |
C99 | 0.051 (2) | 0.054 (3) | 0.054 (3) | −0.004 (2) | 0.009 (2) | 0.001 (2) |
C100 | 0.043 (2) | 0.068 (3) | 0.055 (3) | −0.005 (2) | 0.0067 (19) | −0.009 (2) |
C101 | 0.066 (3) | 0.054 (3) | 0.058 (3) | −0.022 (2) | 0.011 (2) | −0.006 (2) |
C102 | 0.069 (3) | 0.061 (3) | 0.061 (3) | 0.020 (2) | 0.027 (2) | 0.018 (2) |
C103 | 0.057 (2) | 0.039 (2) | 0.037 (2) | 0.0038 (17) | 0.0183 (17) | 0.0015 (17) |
C104 | 0.057 (2) | 0.035 (2) | 0.046 (2) | 0.0162 (17) | 0.0158 (18) | 0.0185 (18) |
C105 | 0.065 (3) | 0.071 (3) | 0.052 (3) | −0.003 (2) | 0.017 (2) | 0.011 (2) |
C106 | 0.061 (3) | 0.044 (2) | 0.053 (3) | 0.011 (2) | 0.010 (2) | 0.015 (2) |
C107 | 0.060 (2) | 0.032 (2) | 0.048 (2) | −0.0028 (17) | 0.0209 (19) | −0.0012 (17) |
C108 | 0.049 (2) | 0.053 (3) | 0.062 (3) | −0.001 (2) | 0.010 (2) | 0.001 (2) |
C109 | 0.070 (3) | 0.048 (3) | 0.053 (3) | −0.013 (2) | 0.020 (2) | −0.005 (2) |
C110 | 0.067 (3) | 0.034 (2) | 0.057 (3) | −0.0058 (19) | 0.020 (2) | 0.0065 (19) |
C111 | 0.056 (2) | 0.0302 (19) | 0.056 (3) | −0.0072 (17) | 0.0075 (19) | −0.0176 (18) |
C112 | 0.041 (2) | 0.058 (3) | 0.064 (3) | 0.0122 (19) | 0.0142 (19) | −0.012 (2) |
C113 | 0.072 (3) | 0.073 (4) | 0.055 (3) | −0.003 (3) | 0.017 (2) | 0.013 (3) |
C114 | 0.054 (2) | 0.060 (3) | 0.058 (3) | −0.009 (2) | 0.013 (2) | 0.008 (2) |
C115 | 0.062 (3) | 0.053 (3) | 0.038 (2) | −0.003 (2) | 0.0104 (19) | −0.0081 (19) |
C116 | 0.044 (2) | 0.046 (2) | 0.049 (2) | −0.0083 (17) | 0.0082 (17) | −0.0093 (19) |
C117 | 0.059 (3) | 0.066 (3) | 0.059 (3) | 0.011 (2) | 0.017 (2) | −0.007 (2) |
C118 | 0.075 (3) | 0.062 (3) | 0.052 (3) | 0.018 (2) | 0.031 (2) | 0.014 (2) |
C119 | 0.059 (3) | 0.058 (3) | 0.078 (3) | 0.002 (2) | 0.017 (2) | 0.019 (3) |
C120 | 0.059 (3) | 0.075 (3) | 0.055 (3) | 0.008 (2) | 0.014 (2) | −0.003 (2) |
C121 | 0.0388 (19) | 0.044 (2) | 0.068 (3) | −0.0187 (17) | 0.0179 (19) | −0.006 (2) |
C122 | 0.054 (2) | 0.046 (2) | 0.061 (3) | −0.0074 (19) | 0.011 (2) | 0.009 (2) |
C123 | 0.064 (3) | 0.048 (2) | 0.045 (2) | −0.004 (2) | 0.008 (2) | −0.003 (2) |
C124 | 0.053 (3) | 0.069 (3) | 0.062 (3) | 0.008 (2) | 0.014 (2) | −0.003 (3) |
C125 | 0.058 (2) | 0.039 (2) | 0.055 (2) | −0.0152 (18) | 0.011 (2) | −0.0212 (19) |
C126 | 0.059 (3) | 0.048 (3) | 0.064 (3) | 0.002 (2) | 0.012 (2) | 0.005 (2) |
C127 | 0.056 (3) | 0.071 (3) | 0.047 (2) | 0.004 (2) | 0.018 (2) | −0.006 (2) |
C128 | 0.051 (2) | 0.047 (2) | 0.055 (3) | −0.0007 (19) | 0.0084 (19) | 0.007 (2) |
F11 | 0.0634 (15) | 0.0365 (12) | 0.0575 (14) | −0.0077 (10) | 0.0203 (12) | −0.0156 (11) |
F12 | 0.0575 (14) | 0.0547 (15) | 0.0531 (14) | 0.0138 (12) | 0.0137 (12) | 0.0110 (12) |
F13 | 0.0715 (18) | 0.0618 (18) | 0.0746 (19) | 0.0224 (14) | 0.0281 (15) | 0.0087 (15) |
F14 | 0.0572 (14) | 0.0562 (16) | 0.0552 (15) | 0.0081 (12) | 0.0135 (12) | 0.0164 (12) |
F21 | 0.0669 (15) | 0.0372 (12) | 0.0455 (13) | −0.0142 (11) | 0.0099 (11) | 0.0050 (10) |
F22 | 0.0459 (12) | 0.0540 (14) | 0.0480 (13) | −0.0022 (10) | 0.0166 (10) | 0.0022 (11) |
F23 | 0.0639 (16) | 0.0633 (17) | 0.0605 (16) | −0.0144 (13) | 0.0170 (13) | −0.0207 (13) |
F24 | 0.0709 (17) | 0.0522 (16) | 0.0720 (18) | −0.0138 (13) | 0.0195 (14) | −0.0145 (14) |
F31 | 0.0635 (15) | 0.0549 (15) | 0.0521 (14) | −0.0063 (12) | 0.0087 (12) | 0.0042 (12) |
F32 | 0.0532 (13) | 0.0301 (11) | 0.0548 (14) | 0.0088 (9) | 0.0166 (11) | 0.0035 (10) |
F33 | 0.0578 (14) | 0.0635 (16) | 0.0390 (12) | −0.0121 (12) | 0.0142 (11) | −0.0169 (11) |
F34 | 0.0360 (10) | 0.0464 (13) | 0.0495 (13) | −0.0157 (9) | 0.0158 (9) | −0.0087 (10) |
F41 | 0.0554 (13) | 0.0368 (12) | 0.0362 (11) | 0.0144 (10) | 0.0142 (9) | 0.0071 (9) |
F42 | 0.0677 (15) | 0.0485 (14) | 0.0518 (14) | 0.0104 (12) | 0.0192 (12) | 0.0054 (11) |
F43 | 0.0421 (11) | 0.0514 (14) | 0.0450 (12) | 0.0034 (10) | 0.0114 (10) | −0.0012 (11) |
F44 | 0.0470 (12) | 0.0496 (13) | 0.0398 (12) | 0.0039 (10) | 0.0113 (10) | 0.0029 (10) |
N1 | 0.0462 (17) | 0.0341 (17) | 0.0499 (19) | 0.0137 (14) | 0.0091 (14) | 0.0036 (15) |
N2 | 0.0510 (18) | 0.0389 (18) | 0.0445 (18) | −0.0089 (14) | 0.0158 (15) | 0.0007 (15) |
N3 | 0.0496 (18) | 0.051 (2) | 0.0345 (17) | 0.0027 (15) | 0.0095 (14) | −0.0053 (15) |
N4 | 0.0562 (19) | 0.0264 (16) | 0.0444 (18) | −0.0049 (13) | 0.0156 (15) | −0.0064 (13) |
N5 | 0.0484 (19) | 0.059 (2) | 0.052 (2) | −0.0030 (17) | 0.0071 (16) | 0.0163 (18) |
N6 | 0.060 (2) | 0.056 (2) | 0.059 (2) | −0.0026 (18) | 0.0189 (18) | −0.0101 (19) |
N7 | 0.055 (2) | 0.052 (2) | 0.053 (2) | 0.0073 (17) | 0.0166 (17) | 0.0076 (17) |
N8 | 0.055 (2) | 0.059 (2) | 0.061 (2) | 0.0129 (18) | 0.0069 (18) | 0.019 (2) |
N9 | 0.049 (2) | 0.058 (2) | 0.056 (2) | −0.0073 (17) | 0.0111 (17) | −0.0119 (19) |
N10 | 0.052 (2) | 0.061 (2) | 0.059 (2) | −0.0064 (18) | 0.0150 (18) | −0.0028 (19) |
N11 | 0.056 (2) | 0.065 (3) | 0.052 (2) | −0.0127 (18) | 0.0146 (17) | −0.0170 (19) |
N12 | 0.059 (2) | 0.048 (2) | 0.060 (2) | 0.0188 (17) | 0.0189 (18) | 0.0155 (18) |
N13 | 0.056 (2) | 0.056 (2) | 0.057 (2) | −0.0128 (17) | 0.0088 (18) | 0.0142 (19) |
N14 | 0.067 (2) | 0.053 (2) | 0.050 (2) | −0.0029 (18) | 0.0109 (18) | −0.0187 (18) |
N15 | 0.057 (2) | 0.052 (2) | 0.067 (3) | −0.0118 (18) | 0.0118 (19) | −0.018 (2) |
N16 | 0.063 (2) | 0.056 (2) | 0.051 (2) | 0.0269 (19) | −0.0155 (18) | −0.0141 (18) |
N17 | 0.062 (2) | 0.053 (2) | 0.061 (2) | −0.0160 (18) | −0.0250 (19) | −0.0148 (19) |
N18 | 0.061 (2) | 0.053 (2) | 0.065 (2) | −0.0127 (18) | 0.0109 (19) | −0.012 (2) |
N19 | 0.078 (3) | 0.065 (3) | 0.058 (2) | −0.034 (2) | 0.022 (2) | −0.019 (2) |
N20 | 0.058 (2) | 0.050 (2) | 0.0448 (19) | 0.0095 (17) | −0.0227 (16) | −0.0149 (17) |
N21 | 0.062 (2) | 0.068 (3) | 0.049 (2) | 0.004 (2) | −0.0069 (18) | 0.0012 (19) |
N22 | 0.065 (2) | 0.062 (3) | 0.066 (3) | −0.013 (2) | 0.010 (2) | −0.017 (2) |
N23 | 0.056 (2) | 0.075 (3) | 0.068 (3) | 0.022 (2) | −0.027 (2) | 0.007 (2) |
N24 | 0.053 (2) | 0.083 (3) | 0.060 (2) | −0.019 (2) | 0.0135 (18) | −0.029 (2) |
O1 | 0.043 (3) | 0.031 (3) | 0.036 (3) | −0.001 (2) | 0.020 (3) | 0.003 (3) |
O2 | 0.053 (4) | 0.063 (5) | 0.060 (4) | −0.019 (3) | 0.013 (3) | −0.019 (4) |
O3 | 0.057 (6) | 0.065 (7) | 0.063 (7) | 0.027 (5) | −0.023 (5) | 0.005 (6) |
Pd1 | 0.0531 (2) | 0.0749 (3) | 0.0569 (2) | −0.01714 (17) | 0.01276 (16) | −0.02670 (19) |
Pd2 | 0.03620 (15) | 0.0685 (2) | 0.0607 (2) | −0.01838 (15) | 0.00742 (14) | −0.01869 (18) |
Pd3 | 0.05428 (18) | 0.03837 (17) | 0.04826 (18) | 0.00647 (13) | 0.01827 (14) | 0.00924 (13) |
Pd4 | 0.03711 (16) | 0.0568 (2) | 0.0705 (2) | 0.01515 (14) | 0.01643 (15) | 0.01109 (17) |
Geometric parameters (Å, º) top
B1—F13 | 1.317 (5) | C68—H68 | 0.9300 |
B1—F11 | 1.335 (6) | C69—N9 | 1.343 (5) |
B1—F14 | 1.342 (5) | C69—C70 | 1.374 (7) |
B1—F12 | 1.342 (6) | C69—H69 | 0.9300 |
B2—F23 | 1.337 (6) | C70—C71 | 1.381 (7) |
B2—F22 | 1.342 (5) | C70—H70 | 0.9300 |
B2—F21 | 1.343 (5) | C71—C73 | 1.385 (7) |
B2—F24 | 1.351 (7) | C71—C72 | 1.494 (7) |
B3—F31 | 1.308 (5) | C72—H72A | 0.9600 |
B3—F34 | 1.323 (6) | C72—H72B | 0.9600 |
B3—F33 | 1.327 (5) | C72—H72C | 0.9600 |
B3—F32 | 1.366 (6) | C73—C74 | 1.386 (6) |
B4—F41 | 1.331 (6) | C73—H73 | 0.9300 |
B4—F44 | 1.343 (6) | C74—N9 | 1.322 (4) |
B4—F42 | 1.353 (6) | C74—C75 | 1.490 (7) |
B4—F43 | 1.359 (5) | C75—C76 | 1.363 (7) |
C1—N1 | 1.291 (5) | C75—N10 | 1.391 (4) |
C1—C2 | 1.354 (6) | C76—C77 | 1.374 (8) |
C1—H1 | 0.9300 | C76—H76 | 0.9300 |
C2—C3 | 1.396 (8) | C77—C79 | 1.373 (6) |
C2—H2 | 0.9300 | C77—C78 | 1.467 (7) |
C3—C5 | 1.363 (7) | C78—H78A | 0.9600 |
C3—C4 | 1.494 (7) | C78—H78B | 0.9600 |
C4—H4B | 0.9600 | C78—H78C | 0.9600 |
C4—H4C | 0.9600 | C79—C80 | 1.386 (7) |
C4—H4A | 0.9600 | C79—H79 | 0.9300 |
C5—C6 | 1.371 (7) | C80—N10 | 1.304 (5) |
C5—H5 | 0.9300 | C80—H80 | 0.9300 |
C6—N1 | 1.373 (5) | C81—C82 | 1.390 (5) |
C6—C7 | 1.491 (6) | C81—C87 | 1.390 (7) |
C7—N2 | 1.346 (4) | C81—H81 | 0.9300 |
C7—C8 | 1.358 (7) | C82—C83 | 1.390 (6) |
C8—C9 | 1.433 (7) | C82—H82 | 0.9300 |
C8—H8 | 0.9300 | C83—C85 | 1.390 (6) |
C9—C11 | 1.365 (7) | C83—C84 | 1.475 (6) |
C9—C10 | 1.485 (7) | C84—H84A | 0.9600 |
C10—H10A | 0.9600 | C84—H84B | 0.9600 |
C10—H10B | 0.9600 | C84—H84C | 0.9600 |
C10—H10C | 0.9600 | C85—C86 | 1.390 (6) |
C11—C12 | 1.377 (6) | C85—H85 | 0.9300 |
C11—H11 | 0.9300 | C86—C87 | 1.390 (7) |
C12—N2 | 1.332 (4) | C86—H86 | 0.9300 |
C12—H12 | 0.9300 | C87—C88 | 1.448 (7) |
C13—N3 | 1.346 (4) | C88—N13 | 1.352 (4) |
C13—C14 | 1.359 (7) | C88—C89 | 1.381 (7) |
C13—H13 | 0.9300 | C89—C90 | 1.351 (7) |
C14—C15 | 1.392 (8) | C89—H89 | 0.9300 |
C14—H14 | 0.9300 | C90—N14 | 1.332 (5) |
C15—C17 | 1.328 (7) | C90—C91 | 1.467 (8) |
C15—C16 | 1.459 (8) | C91—C92 | 1.388 (7) |
C16—H16A | 0.9600 | C91—C96 | 1.396 (7) |
C16—H16B | 0.9600 | C92—C93 | 1.381 (7) |
C16—H16C | 0.9600 | C92—H92 | 0.9300 |
C17—C18 | 1.417 (6) | C93—C94 | 1.394 (7) |
C17—H17 | 0.9300 | C93—H93 | 0.9300 |
C18—N3 | 1.350 (5) | C94—C95 | 1.390 (7) |
C18—C19 | 1.426 (7) | C94—H94 | 0.9300 |
C19—N4 | 1.360 (5) | C95—C96 | 1.387 (7) |
C19—C20 | 1.392 (7) | C95—H95 | 0.9300 |
C20—C21 | 1.408 (7) | C96—H96 | 0.9300 |
C20—H20 | 0.9300 | C97—C98 | 1.389 (7) |
C21—C23 | 1.331 (6) | C97—C103 | 1.390 (7) |
C21—C22 | 1.515 (6) | C97—H97 | 0.9300 |
C22—H22A | 0.9600 | C98—C99 | 1.394 (8) |
C22—H22B | 0.9600 | C98—H98 | 0.9300 |
C22—H22C | 0.9600 | C99—C101 | 1.380 (7) |
C23—C24 | 1.355 (6) | C99—C100 | 1.527 (6) |
C23—H23 | 0.9300 | C100—H10D | 0.9600 |
C24—N4 | 1.312 (4) | C100—H10E | 0.9600 |
C24—H24 | 0.9300 | C100—H10F | 0.9600 |
C25—C31 | 1.364 (6) | C101—C102 | 1.384 (7) |
C25—C26 | 1.386 (6) | C101—H101 | 0.9300 |
C25—H25 | 0.9300 | C102—C103 | 1.401 (7) |
C26—C27 | 1.431 (7) | C102—H102 | 0.9300 |
C26—H26 | 0.9300 | C103—C104 | 1.470 (6) |
C27—C29 | 1.317 (7) | C104—N16 | 1.358 (4) |
C27—C28 | 1.448 (7) | C104—C105 | 1.363 (7) |
C28—H28A | 0.9600 | C105—C106 | 1.395 (7) |
C28—H28B | 0.9600 | C105—H105 | 0.9300 |
C28—H28C | 0.9600 | C106—N15 | 1.350 (5) |
C29—C30 | 1.410 (7) | C106—C107 | 1.494 (6) |
C29—H29 | 0.9300 | C107—C108 | 1.381 (6) |
C30—C31 | 1.311 (6) | C107—C112 | 1.405 (6) |
C30—H30 | 0.9300 | C108—C109 | 1.403 (7) |
C31—C32 | 1.492 (6) | C108—H108 | 0.9300 |
C32—C33 | 1.343 (6) | C109—C110 | 1.397 (7) |
C32—N5 | 1.356 (4) | C109—H109 | 0.9300 |
C33—C34 | 1.415 (6) | C110—C111 | 1.368 (6) |
C33—H33 | 0.9300 | C110—H110 | 0.9300 |
C34—N6 | 1.314 (5) | C111—C112 | 1.382 (6) |
C34—C35 | 1.501 (6) | C111—H111 | 0.9300 |
C35—C36 | 1.393 (7) | C112—H112 | 0.9300 |
C35—C40 | 1.398 (6) | C113—C114 | 1.505 (7) |
C36—C37 | 1.372 (7) | C113—H11A | 0.9600 |
C36—H36 | 0.9300 | C113—H11B | 0.9600 |
C37—C38 | 1.402 (7) | C113—H11C | 0.9600 |
C37—H37 | 0.9300 | C114—N17 | 1.155 (5) |
C38—C39 | 1.390 (7) | C115—C116 | 1.444 (6) |
C38—H38 | 0.9300 | C115—H11D | 0.9600 |
C39—C40 | 1.389 (7) | C115—H11E | 0.9600 |
C39—H39 | 0.9300 | C115—H11F | 0.9600 |
C40—H40 | 0.9300 | C116—N18 | 1.195 (4) |
C41—C42 | 1.380 (6) | C117—C118 | 1.466 (6) |
C41—C47 | 1.387 (6) | C117—H11G | 0.9600 |
C41—H41 | 0.9300 | C117—H11H | 0.9600 |
C42—C43 | 1.364 (7) | C117—H11I | 0.9600 |
C42—H42 | 0.9300 | C118—N19 | 1.159 (4) |
C43—C45 | 1.372 (7) | C119—C120 | 1.487 (7) |
C43—C44 | 1.498 (7) | C119—H11J | 0.9600 |
C44—H44A | 0.9600 | C119—H11K | 0.9600 |
C44—H44B | 0.9600 | C119—H11L | 0.9600 |
C44—H44C | 0.9600 | C120—N20 | 1.141 (5) |
C45—C46 | 1.391 (7) | C121—C122 | 1.474 (6) |
C45—H45 | 0.9300 | C121—H12A | 0.9600 |
C46—C47 | 1.387 (6) | C121—H12B | 0.9600 |
C46—H46 | 0.9300 | C121—H12C | 0.9600 |
C47—C48 | 1.513 (7) | C122—N21 | 1.169 (5) |
C48—C49 | 1.342 (7) | C123—C124 | 1.469 (7) |
C48—N7 | 1.346 (5) | C123—H12D | 0.9600 |
C49—C50 | 1.385 (7) | C123—H12E | 0.9600 |
C49—H49 | 0.9300 | C123—H12F | 0.9600 |
C50—N8 | 1.347 (5) | C124—N22 | 1.138 (5) |
C50—C51 | 1.474 (6) | C125—C126 | 1.479 (7) |
C51—C52 | 1.402 (6) | C125—H12G | 0.9600 |
C51—C56 | 1.411 (6) | C125—H12H | 0.9600 |
C52—C53 | 1.393 (7) | C125—H12I | 0.9600 |
C52—H52A | 0.9300 | C126—N23 | 1.144 (5) |
C53—C54 | 1.389 (6) | C127—C128 | 1.502 (6) |
C53—H53A | 0.9300 | C127—H12J | 0.9600 |
C54—C55 | 1.446 (6) | C127—H12K | 0.9600 |
C54—H54A | 0.9300 | C127—H12L | 0.9600 |
C55—C56 | 1.410 (6) | C128—N24 | 1.150 (5) |
C55—H55A | 0.9300 | N1—Pd1 | 2.025 (4) |
C56—H56A | 0.9300 | N2—Pd1 | 1.992 (4) |
C57—N11 | 1.331 (4) | N3—Pd2 | 2.011 (3) |
C57—C58 | 1.420 (6) | N4—Pd2 | 2.026 (4) |
C57—H57 | 0.9300 | N5—N6 | 1.365 (6) |
C58—C59 | 1.354 (6) | N5—Pd1 | 2.000 (4) |
C58—H58 | 0.9300 | N6—Pd2 | 1.995 (4) |
C59—C61 | 1.391 (5) | N7—N8 | 1.367 (6) |
C59—C60 | 1.494 (6) | N7—Pd1 | 2.018 (4) |
C60—H60A | 0.9600 | N8—Pd2 | 2.032 (4) |
C60—H60B | 0.9600 | N9—Pd3 | 1.986 (4) |
C60—H60C | 0.9600 | N10—Pd3 | 1.988 (4) |
C61—C62 | 1.354 (6) | N11—Pd4 | 2.000 (4) |
C61—H61 | 0.9300 | N12—Pd4 | 2.025 (4) |
C62—N11 | 1.398 (4) | N13—N14 | 1.394 (6) |
C62—C63 | 1.487 (6) | N13—Pd3 | 2.021 (4) |
C63—N12 | 1.331 (5) | N14—Pd4 | 1.984 (4) |
C63—C64 | 1.366 (7) | N15—N16 | 1.329 (6) |
C64—C65 | 1.438 (7) | N15—Pd3 | 2.021 (4) |
C64—H64 | 0.9300 | N16—Pd4 | 2.028 (4) |
C65—C67 | 1.396 (8) | O1—H1D | 0.8500 |
C65—C66 | 1.538 (7) | O1—H1C | 0.8500 |
C66—H66A | 0.9600 | O2—H2E | 0.8500 |
C66—H66B | 0.9600 | O2—H2F | 0.8500 |
C66—H66C | 0.9600 | O3—H3D | 0.8500 |
C67—C68 | 1.312 (7) | O3—H3C | 0.8499 |
C67—H67 | 0.9300 | Pd1—Pd2 | 3.0296 (5) |
C68—N12 | 1.374 (5) | Pd3—Pd4 | 2.9851 (5) |
| | | |
F13—B1—F11 | 111.3 (4) | C73—C74—C75 | 121.0 (4) |
F13—B1—F14 | 112.8 (3) | C76—C75—N10 | 121.2 (4) |
F11—B1—F14 | 111.4 (4) | C76—C75—C74 | 125.7 (4) |
F13—B1—F12 | 110.0 (4) | N10—C75—C74 | 112.8 (4) |
F11—B1—F12 | 107.2 (3) | C75—C76—C77 | 121.5 (4) |
F14—B1—F12 | 103.8 (4) | C75—C76—H76 | 119.2 |
F23—B2—F22 | 108.8 (4) | C77—C76—H76 | 119.2 |
F23—B2—F21 | 113.1 (4) | C79—C77—C76 | 116.9 (5) |
F22—B2—F21 | 106.6 (4) | C79—C77—C78 | 121.6 (5) |
F23—B2—F24 | 112.4 (5) | C76—C77—C78 | 121.0 (4) |
F22—B2—F24 | 109.3 (4) | C77—C78—H78A | 109.5 |
F21—B2—F24 | 106.5 (4) | C77—C78—H78B | 109.5 |
F31—B3—F34 | 109.5 (4) | H78A—C78—H78B | 109.5 |
F31—B3—F33 | 110.6 (4) | C77—C78—H78C | 109.5 |
F34—B3—F33 | 108.0 (4) | H78A—C78—H78C | 109.5 |
F31—B3—F32 | 113.8 (4) | H78B—C78—H78C | 109.5 |
F34—B3—F32 | 109.4 (4) | C77—C79—C80 | 119.4 (5) |
F33—B3—F32 | 105.3 (4) | C77—C79—H79 | 120.3 |
F41—B4—F44 | 111.5 (5) | C80—C79—H79 | 120.3 |
F41—B4—F42 | 109.4 (4) | N10—C80—C79 | 124.6 (5) |
F44—B4—F42 | 106.7 (3) | N10—C80—H80 | 117.7 |
F41—B4—F43 | 109.3 (3) | C79—C80—H80 | 117.7 |
F44—B4—F43 | 112.1 (4) | C82—C81—C87 | 120.0 (4) |
F42—B4—F43 | 107.7 (5) | C82—C81—H81 | 120.0 |
N1—C1—C2 | 125.4 (4) | C87—C81—H81 | 120.0 |
N1—C1—H1 | 117.3 | C81—C82—C83 | 120.0 (4) |
C2—C1—H1 | 117.3 | C81—C82—H82 | 120.0 |
C1—C2—C3 | 118.3 (5) | C83—C82—H82 | 120.0 |
C1—C2—H2 | 120.8 | C85—C83—C82 | 120.0 (4) |
C3—C2—H2 | 120.8 | C85—C83—C84 | 119.5 (4) |
C5—C3—C2 | 117.4 (5) | C82—C83—C84 | 120.5 (4) |
C5—C3—C4 | 119.0 (5) | C83—C84—H84A | 109.5 |
C2—C3—C4 | 123.7 (4) | C83—C84—H84B | 109.5 |
C3—C4—H4B | 109.5 | H84A—C84—H84B | 109.5 |
C3—C4—H4C | 109.5 | C83—C84—H84C | 109.5 |
H4B—C4—H4C | 109.5 | H84A—C84—H84C | 109.5 |
C3—C4—H4A | 109.5 | H84B—C84—H84C | 109.5 |
H4B—C4—H4A | 109.5 | C83—C85—C86 | 120.0 (4) |
H4C—C4—H4A | 109.5 | C83—C85—H85 | 120.0 |
C3—C5—C6 | 120.7 (5) | C86—C85—H85 | 120.0 |
C3—C5—H5 | 119.6 | C87—C86—C85 | 120.0 (5) |
C6—C5—H5 | 119.6 | C87—C86—H86 | 120.0 |
C5—C6—N1 | 120.8 (4) | C85—C86—H86 | 120.0 |
C5—C6—C7 | 124.7 (4) | C81—C87—C86 | 120.0 (5) |
N1—C6—C7 | 114.5 (4) | C81—C87—C88 | 123.6 (4) |
N2—C7—C8 | 124.7 (4) | C86—C87—C88 | 116.4 (5) |
N2—C7—C6 | 113.7 (4) | N13—C88—C89 | 107.0 (4) |
C8—C7—C6 | 121.4 (4) | N13—C88—C87 | 121.6 (4) |
C7—C8—C9 | 118.4 (5) | C89—C88—C87 | 131.4 (4) |
C7—C8—H8 | 120.8 | C90—C89—C88 | 108.4 (5) |
C9—C8—H8 | 120.8 | C90—C89—H89 | 125.8 |
C11—C9—C8 | 116.0 (5) | C88—C89—H89 | 125.8 |
C11—C9—C10 | 124.7 (5) | N14—C90—C89 | 109.0 (5) |
C8—C9—C10 | 119.2 (5) | N14—C90—C91 | 122.8 (4) |
C9—C10—H10A | 109.5 | C89—C90—C91 | 128.2 (5) |
C9—C10—H10B | 109.5 | C92—C91—C96 | 119.8 (5) |
H10A—C10—H10B | 109.5 | C92—C91—C90 | 118.5 (5) |
C9—C10—H10C | 109.5 | C96—C91—C90 | 121.7 (5) |
H10A—C10—H10C | 109.5 | C93—C92—C91 | 120.2 (5) |
H10B—C10—H10C | 109.5 | C93—C92—H92 | 119.9 |
C9—C11—C12 | 121.6 (5) | C91—C92—H92 | 119.9 |
C9—C11—H11 | 119.2 | C92—C93—C94 | 120.3 (5) |
C12—C11—H11 | 119.2 | C92—C93—H93 | 119.8 |
N2—C12—C11 | 122.6 (4) | C94—C93—H93 | 119.8 |
N2—C12—H12 | 118.7 | C95—C94—C93 | 119.4 (5) |
C11—C12—H12 | 118.7 | C95—C94—H94 | 120.3 |
N3—C13—C14 | 120.6 (4) | C93—C94—H94 | 120.3 |
N3—C13—H13 | 119.7 | C96—C95—C94 | 120.5 (4) |
C14—C13—H13 | 119.7 | C96—C95—H95 | 119.7 |
C13—C14—C15 | 120.4 (5) | C94—C95—H95 | 119.7 |
C13—C14—H14 | 119.8 | C95—C96—C91 | 119.7 (5) |
C15—C14—H14 | 119.8 | C95—C96—H96 | 120.1 |
C17—C15—C14 | 119.7 (5) | C91—C96—H96 | 120.1 |
C17—C15—C16 | 118.8 (6) | C98—C97—C103 | 120.5 (6) |
C14—C15—C16 | 119.6 (5) | C98—C97—H97 | 119.8 |
C15—C16—H16A | 109.5 | C103—C97—H97 | 119.8 |
C15—C16—H16B | 109.5 | C97—C98—C99 | 119.4 (5) |
H16A—C16—H16B | 109.5 | C97—C98—H98 | 120.3 |
C15—C16—H16C | 109.5 | C99—C98—H98 | 120.3 |
H16A—C16—H16C | 109.5 | C101—C99—C98 | 120.0 (4) |
H16B—C16—H16C | 109.5 | C101—C99—C100 | 120.6 (5) |
C15—C17—C18 | 118.7 (5) | C98—C99—C100 | 118.5 (4) |
C15—C17—H17 | 120.7 | C99—C100—H10D | 109.5 |
C18—C17—H17 | 120.7 | C99—C100—H10E | 109.5 |
N3—C18—C17 | 121.1 (4) | H10D—C100—H10E | 109.5 |
N3—C18—C19 | 115.1 (4) | C99—C100—H10F | 109.5 |
C17—C18—C19 | 123.7 (5) | H10D—C100—H10F | 109.5 |
N4—C19—C20 | 119.4 (4) | H10E—C100—H10F | 109.5 |
N4—C19—C18 | 116.8 (4) | C99—C101—C102 | 121.1 (5) |
C20—C19—C18 | 123.8 (4) | C99—C101—H101 | 119.4 |
C19—C20—C21 | 119.3 (4) | C102—C101—H101 | 119.4 |
C19—C20—H20 | 120.3 | C101—C102—C103 | 119.0 (5) |
C21—C20—H20 | 120.3 | C101—C102—H102 | 120.5 |
C23—C21—C20 | 116.9 (4) | C103—C102—H102 | 120.5 |
C23—C21—C22 | 124.9 (4) | C97—C103—C102 | 119.9 (4) |
C20—C21—C22 | 118.2 (4) | C97—C103—C104 | 118.7 (4) |
C21—C22—H22A | 109.5 | C102—C103—C104 | 121.2 (4) |
C21—C22—H22B | 109.5 | N16—C104—C105 | 108.4 (4) |
H22A—C22—H22B | 109.5 | N16—C104—C103 | 125.3 (4) |
C21—C22—H22C | 109.5 | C105—C104—C103 | 126.3 (4) |
H22A—C22—H22C | 109.5 | C104—C105—C106 | 107.6 (5) |
H22B—C22—H22C | 109.5 | C104—C105—H105 | 126.2 |
C21—C23—C24 | 123.2 (5) | C106—C105—H105 | 126.2 |
C21—C23—H23 | 118.4 | N15—C106—C105 | 105.2 (4) |
C24—C23—H23 | 118.4 | N15—C106—C107 | 127.8 (4) |
N4—C24—C23 | 120.5 (4) | C105—C106—C107 | 126.9 (4) |
N4—C24—H24 | 119.8 | C108—C107—C112 | 119.4 (4) |
C23—C24—H24 | 119.8 | C108—C107—C106 | 118.8 (4) |
C31—C25—C26 | 121.4 (4) | C112—C107—C106 | 121.7 (4) |
C31—C25—H25 | 119.3 | C107—C108—C109 | 121.2 (4) |
C26—C25—H25 | 119.3 | C107—C108—H108 | 119.4 |
C25—C26—C27 | 119.1 (4) | C109—C108—H108 | 119.4 |
C25—C26—H26 | 120.5 | C110—C109—C108 | 117.8 (4) |
C27—C26—H26 | 120.5 | C110—C109—H109 | 121.1 |
C29—C27—C26 | 117.4 (4) | C108—C109—H109 | 121.1 |
C29—C27—C28 | 120.1 (4) | C111—C110—C109 | 121.5 (4) |
C26—C27—C28 | 121.8 (4) | C111—C110—H110 | 119.2 |
C27—C28—H28A | 109.5 | C109—C110—H110 | 119.2 |
C27—C28—H28B | 109.5 | C110—C111—C112 | 120.4 (4) |
H28A—C28—H28B | 109.5 | C110—C111—H111 | 119.8 |
C27—C28—H28C | 109.5 | C112—C111—H111 | 119.8 |
H28A—C28—H28C | 109.5 | C111—C112—C107 | 119.7 (4) |
H28B—C28—H28C | 109.5 | C111—C112—H112 | 120.2 |
C27—C29—C30 | 121.6 (5) | C107—C112—H112 | 120.2 |
C27—C29—H29 | 119.2 | C114—C113—H11A | 109.5 |
C30—C29—H29 | 119.2 | C114—C113—H11B | 109.5 |
C31—C30—C29 | 121.9 (5) | H11A—C113—H11B | 109.5 |
C31—C30—H30 | 119.0 | C114—C113—H11C | 109.5 |
C29—C30—H30 | 119.0 | H11A—C113—H11C | 109.5 |
C30—C31—C25 | 118.6 (4) | H11B—C113—H11C | 109.5 |
C30—C31—C32 | 120.7 (4) | N17—C114—C113 | 176.7 (5) |
C25—C31—C32 | 120.5 (4) | C116—C115—H11D | 109.5 |
C33—C32—N5 | 109.2 (3) | C116—C115—H11E | 109.5 |
C33—C32—C31 | 127.8 (4) | H11D—C115—H11E | 109.5 |
N5—C32—C31 | 123.0 (4) | C116—C115—H11F | 109.5 |
C32—C33—C34 | 105.2 (4) | H11D—C115—H11F | 109.5 |
C32—C33—H33 | 127.4 | H11E—C115—H11F | 109.5 |
C34—C33—H33 | 127.4 | N18—C116—C115 | 173.9 (4) |
N6—C34—C33 | 109.5 (4) | C118—C117—H11G | 109.5 |
N6—C34—C35 | 122.4 (3) | C118—C117—H11H | 109.5 |
C33—C34—C35 | 128.0 (4) | H11G—C117—H11H | 109.5 |
C36—C35—C40 | 118.7 (4) | C118—C117—H11I | 109.5 |
C36—C35—C34 | 119.0 (4) | H11G—C117—H11I | 109.5 |
C40—C35—C34 | 122.2 (4) | H11H—C117—H11I | 109.5 |
C37—C36—C35 | 120.8 (5) | N19—C118—C117 | 179.0 (6) |
C37—C36—H36 | 119.6 | C120—C119—H11J | 109.5 |
C35—C36—H36 | 119.6 | C120—C119—H11K | 109.5 |
C36—C37—C38 | 120.2 (5) | H11J—C119—H11K | 109.5 |
C36—C37—H37 | 119.9 | C120—C119—H11L | 109.5 |
C38—C37—H37 | 119.9 | H11J—C119—H11L | 109.5 |
C39—C38—C37 | 119.8 (5) | H11K—C119—H11L | 109.5 |
C39—C38—H38 | 120.1 | N20—C120—C119 | 179.0 (6) |
C37—C38—H38 | 120.1 | C122—C121—H12A | 109.5 |
C40—C39—C38 | 119.4 (5) | C122—C121—H12B | 109.5 |
C40—C39—H39 | 120.3 | H12A—C121—H12B | 109.5 |
C38—C39—H39 | 120.3 | C122—C121—H12C | 109.5 |
C39—C40—C35 | 121.0 (4) | H12A—C121—H12C | 109.5 |
C39—C40—H40 | 119.5 | H12B—C121—H12C | 109.5 |
C35—C40—H40 | 119.5 | N21—C122—C121 | 178.5 (5) |
C42—C41—C47 | 119.5 (4) | C124—C123—H12D | 109.5 |
C42—C41—H41 | 120.3 | C124—C123—H12E | 109.5 |
C47—C41—H41 | 120.3 | H12D—C123—H12E | 109.5 |
C43—C42—C41 | 119.0 (4) | C124—C123—H12F | 109.5 |
C43—C42—H42 | 120.5 | H12D—C123—H12F | 109.5 |
C41—C42—H42 | 120.5 | H12E—C123—H12F | 109.5 |
C42—C43—C45 | 123.2 (5) | N22—C124—C123 | 175.5 (5) |
C42—C43—C44 | 117.3 (5) | C126—C125—H12G | 109.5 |
C45—C43—C44 | 118.7 (5) | C126—C125—H12H | 109.5 |
C43—C44—H44A | 109.5 | H12G—C125—H12H | 109.5 |
C43—C44—H44B | 109.5 | C126—C125—H12I | 109.5 |
H44A—C44—H44B | 109.5 | H12G—C125—H12I | 109.5 |
C43—C44—H44C | 109.5 | H12H—C125—H12I | 109.5 |
H44A—C44—H44C | 109.5 | N23—C126—C125 | 178.6 (5) |
H44B—C44—H44C | 109.5 | C128—C127—H12J | 109.5 |
C43—C45—C46 | 117.9 (5) | C128—C127—H12K | 109.5 |
C43—C45—H45 | 121.1 | H12J—C127—H12K | 109.5 |
C46—C45—H45 | 121.1 | C128—C127—H12L | 109.5 |
C47—C46—C45 | 119.9 (4) | H12J—C127—H12L | 109.5 |
C47—C46—H46 | 120.1 | H12K—C127—H12L | 109.5 |
C45—C46—H46 | 120.1 | N24—C128—C127 | 177.7 (5) |
C41—C47—C46 | 120.5 (4) | C1—N1—C6 | 117.1 (3) |
C41—C47—C48 | 114.8 (4) | C1—N1—Pd1 | 128.8 (2) |
C46—C47—C48 | 124.7 (4) | C6—N1—Pd1 | 114.0 (2) |
C49—C48—N7 | 111.8 (4) | C12—N2—C7 | 116.6 (3) |
C49—C48—C47 | 126.1 (4) | C12—N2—Pd1 | 126.6 (2) |
N7—C48—C47 | 122.1 (4) | C7—N2—Pd1 | 116.7 (2) |
C48—C49—C50 | 105.5 (5) | C13—N3—C18 | 119.3 (3) |
C48—C49—H49 | 127.2 | C13—N3—Pd2 | 126.2 (2) |
C50—C49—H49 | 127.2 | C18—N3—Pd2 | 114.5 (2) |
N8—C50—C49 | 107.6 (4) | C24—N4—C19 | 120.6 (3) |
N8—C50—C51 | 125.1 (4) | C24—N4—Pd2 | 126.7 (2) |
C49—C50—C51 | 127.2 (4) | C19—N4—Pd2 | 112.7 (2) |
C52—C51—C56 | 117.7 (4) | C32—N5—N6 | 108.5 (3) |
C52—C51—C50 | 118.8 (4) | C32—N5—Pd1 | 136.7 (3) |
C56—C51—C50 | 123.5 (4) | N6—N5—Pd1 | 114.7 (3) |
C53—C52—C51 | 121.4 (4) | C34—N6—N5 | 107.6 (3) |
C53—C52—H52A | 119.3 | C34—N6—Pd2 | 137.6 (3) |
C51—C52—H52A | 119.3 | N5—N6—Pd2 | 114.6 (3) |
C54—C53—C52 | 121.0 (4) | C48—N7—N8 | 105.2 (3) |
C54—C53—H53A | 119.5 | C48—N7—Pd1 | 137.9 (3) |
C52—C53—H53A | 119.5 | N8—N7—Pd1 | 115.7 (3) |
C53—C54—C55 | 119.5 (4) | C50—N8—N7 | 109.6 (3) |
C53—C54—H54A | 120.2 | C50—N8—Pd2 | 136.5 (3) |
C55—C54—H54A | 120.2 | N7—N8—Pd2 | 112.8 (3) |
C56—C55—C54 | 117.5 (4) | C74—N9—C69 | 117.9 (3) |
C56—C55—H55A | 121.3 | C74—N9—Pd3 | 116.5 (2) |
C54—C55—H55A | 121.3 | C69—N9—Pd3 | 125.5 (2) |
C55—C56—C51 | 122.4 (4) | C80—N10—C75 | 116.3 (3) |
C55—C56—H56A | 118.8 | C80—N10—Pd3 | 128.8 (3) |
C51—C56—H56A | 118.8 | C75—N10—Pd3 | 114.8 (2) |
N11—C57—C58 | 119.2 (4) | C57—N11—C62 | 119.3 (3) |
N11—C57—H57 | 120.4 | C57—N11—Pd4 | 125.8 (3) |
C58—C57—H57 | 120.4 | C62—N11—Pd4 | 114.8 (2) |
C59—C58—C57 | 122.2 (4) | C63—N12—C68 | 117.5 (3) |
C59—C58—H58 | 118.9 | C63—N12—Pd4 | 115.4 (2) |
C57—C58—H58 | 118.9 | C68—N12—Pd4 | 126.5 (2) |
C58—C59—C61 | 117.0 (4) | C88—N13—N14 | 107.9 (3) |
C58—C59—C60 | 124.4 (4) | C88—N13—Pd3 | 139.3 (2) |
C61—C59—C60 | 118.5 (3) | N14—N13—Pd3 | 112.8 (3) |
C59—C60—H60A | 109.5 | C90—N14—N13 | 107.7 (3) |
C59—C60—H60B | 109.5 | C90—N14—Pd4 | 138.2 (3) |
H60A—C60—H60B | 109.5 | N13—N14—Pd4 | 114.0 (3) |
C59—C60—H60C | 109.5 | N16—N15—C106 | 111.5 (3) |
H60A—C60—H60C | 109.5 | N16—N15—Pd3 | 113.7 (3) |
H60B—C60—H60C | 109.5 | C106—N15—Pd3 | 134.2 (3) |
C62—C61—C59 | 121.2 (3) | N15—N16—C104 | 107.2 (3) |
C62—C61—H61 | 119.4 | N15—N16—Pd4 | 114.5 (3) |
C59—C61—H61 | 119.4 | C104—N16—Pd4 | 136.1 (3) |
C61—C62—N11 | 120.9 (3) | H1D—O1—H1C | 109.5 |
C61—C62—C63 | 125.5 (4) | H2E—O2—H2F | 109.5 |
N11—C62—C63 | 113.2 (4) | H3D—O3—H3C | 109.5 |
N12—C63—C64 | 122.8 (4) | N2—Pd1—N5 | 96.55 (15) |
N12—C63—C62 | 115.3 (4) | N2—Pd1—N7 | 173.99 (14) |
C64—C63—C62 | 121.8 (4) | N5—Pd1—N7 | 85.25 (16) |
C63—C64—C65 | 118.9 (5) | N2—Pd1—N1 | 80.86 (14) |
C63—C64—H64 | 120.5 | N5—Pd1—N1 | 176.41 (14) |
C65—C64—H64 | 120.5 | N7—Pd1—N1 | 97.08 (15) |
C67—C65—C64 | 116.2 (5) | N2—Pd1—Pd2 | 110.21 (10) |
C67—C65—C66 | 122.3 (5) | N5—Pd1—Pd2 | 65.26 (11) |
C64—C65—C66 | 121.5 (5) | N7—Pd1—Pd2 | 65.32 (12) |
C65—C66—H66A | 109.5 | N1—Pd1—Pd2 | 113.21 (10) |
C65—C66—H66B | 109.5 | N6—Pd2—N3 | 175.58 (17) |
H66A—C66—H66B | 109.5 | N6—Pd2—N4 | 95.42 (16) |
C65—C66—H66C | 109.5 | N3—Pd2—N4 | 80.70 (14) |
H66A—C66—H66C | 109.5 | N6—Pd2—N8 | 86.32 (17) |
H66B—C66—H66C | 109.5 | N3—Pd2—N8 | 97.39 (16) |
C68—C67—C65 | 120.8 (5) | N4—Pd2—N8 | 175.13 (16) |
C68—C67—H67 | 119.6 | N6—Pd2—Pd1 | 65.48 (12) |
C65—C67—H67 | 119.6 | N3—Pd2—Pd1 | 113.79 (10) |
C67—C68—N12 | 123.6 (5) | N4—Pd2—Pd1 | 110.41 (9) |
C67—C68—H68 | 118.2 | N8—Pd2—Pd1 | 66.18 (12) |
N12—C68—H68 | 118.2 | N9—Pd3—N10 | 81.11 (16) |
N9—C69—C70 | 120.8 (4) | N9—Pd3—N15 | 96.34 (17) |
N9—C69—H69 | 119.6 | N10—Pd3—N15 | 175.95 (18) |
C70—C69—H69 | 119.6 | N9—Pd3—N13 | 173.97 (17) |
C69—C70—C71 | 121.7 (5) | N10—Pd3—N13 | 96.58 (17) |
C69—C70—H70 | 119.1 | N15—Pd3—N13 | 85.65 (17) |
C71—C70—H70 | 119.1 | N9—Pd3—Pd4 | 109.37 (12) |
C70—C71—C73 | 116.8 (5) | N10—Pd3—Pd4 | 111.65 (12) |
C70—C71—C72 | 121.9 (5) | N15—Pd3—Pd4 | 66.14 (11) |
C73—C71—C72 | 120.8 (5) | N13—Pd3—Pd4 | 66.22 (10) |
C71—C72—H72A | 109.5 | N14—Pd4—N11 | 173.98 (16) |
C71—C72—H72B | 109.5 | N14—Pd4—N12 | 96.01 (15) |
H72A—C72—H72B | 109.5 | N11—Pd4—N12 | 80.94 (15) |
C71—C72—H72C | 109.5 | N14—Pd4—N16 | 85.93 (16) |
H72A—C72—H72C | 109.5 | N11—Pd4—N16 | 96.78 (16) |
H72B—C72—H72C | 109.5 | N12—Pd4—N16 | 175.73 (16) |
C71—C73—C74 | 118.2 (5) | N14—Pd4—Pd3 | 66.95 (12) |
C71—C73—H73 | 120.9 | N11—Pd4—Pd3 | 109.26 (11) |
C74—C73—H73 | 120.9 | N12—Pd4—Pd3 | 111.70 (11) |
N9—C74—C73 | 124.1 (4) | N16—Pd4—Pd3 | 65.54 (14) |
N9—C74—C75 | 114.8 (4) | | |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O1—H1D···F31 | 0.85 | 2.16 | 2.825 (10) | 135 |
O2—H2F···O3i | 0.85 | 2.11 | 2.752 (10) | 132 |
O2—H2E···O3ii | 0.85 | 2.13 | 2.752 (10) | 130 |
C5—H5···F11iii | 0.93 | 2.34 | 3.149 (5) | 146 |
C11—H11···F31iv | 0.93 | 2.45 | 3.149 (5) | 132 |
C127—H12J···F11 | 0.96 | 2.51 | 3.300 (5) | 140 |
C127—H12J···F12 | 0.96 | 2.55 | 3.361 (5) | 143 |
C14—H14···F32v | 0.93 | 2.26 | 3.100 (5) | 151 |
C16—H16B···F32v | 0.96 | 2.32 | 3.199 (6) | 153 |
C16—H16C···N22iii | 0.96 | 2.30 | 3.094 (6) | 139 |
C17—H17···F22iv | 0.93 | 2.23 | 3.129 (5) | 163 |
C46—H46···N1 | 0.93 | 2.60 | 3.465 (4) | 155 |
C53—H53A···F31vi | 0.93 | 2.55 | 3.364 (4) | 147 |
C56—H56A···N3 | 0.93 | 2.53 | 3.426 (4) | 162 |
C67—H67···F43 | 0.93 | 2.24 | 3.011 (5) | 140 |
C69—H69···N15 | 0.93 | 2.60 | 3.127 (5) | 116 |
C73—H73···F12 | 0.93 | 2.33 | 3.209 (5) | 157 |
C79—H79···F42 | 0.93 | 2.46 | 3.231 (4) | 140 |
C98—H98···F34 | 0.93 | 2.49 | 3.223 (5) | 136 |
C102—H102···N11 | 0.93 | 2.60 | 3.508 (5) | 165 |
Symmetry codes: (i) −x+1, −y+2, −z+1; (ii) x+1, y, z; (iii) x−1, y, z; (iv) −x, y−1/2, −z+1/2; (v) −x, −y+1, −z+1; (vi) x, y−1, z. |