Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802012515/tk6069sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536802012515/tk6069Isup2.hkl |
CCDC reference: 193713
Data collection: SMART (Siemens, 1994); cell refinement: SAINT (Siemens, 1994); data reduction: SADABS (Sheldrick, 1996); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997); software used to prepare material for publication: WinGX(Farrugia, 1999).
[Pd2(C7H4NO3S)2(C25H22P2)2]·CH2Cl2 | Dx = 1.590 Mg m−3 |
Mr = 1430.80 | Melting point: >230 degrees celcius K |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
a = 13.819 (4) Å | Cell parameters from 5200 reflections |
b = 22.550 (7) Å | θ = 2–26° |
c = 20.230 (6) Å | µ = 0.92 mm−1 |
β = 108.53 (1)° | T = 168 K |
V = 5977 (3) Å3 | Block, orange |
Z = 4 | 0.55 × 0.50 × 0.44 mm |
F(000) = 2896 |
Siemens CCD diffractometer | 12130 independent reflections |
Radiation source: fine-focus sealed tube | 10579 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.026 |
multi–scan | θmax = 26.4°, θmin = 2.1° |
Absorption correction: empirical (using intensity measurements) (Blessing, 1995) | h = −17→17 |
Tmin = 0.611, Tmax = 0.667 | k = −28→27 |
74438 measured reflections | l = −21→25 |
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)] = 0.025 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.068 | H-atom parameters constrained |
S = 1.02 | w = 1/[σ2(Fo2) + (0.0324P)2 + 6.6496P] where P = (Fo2 + 2Fc2)/3 |
12130 reflections | (Δ/σ)max = 0.002 |
748 parameters | Δρmax = 0.56 e Å−3 |
0 restraints | Δρmin = −0.66 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 | ||
Pd1 | 0.904498 (12) | 0.153705 (7) | 0.682640 (8) | 0.01628 (5) | |
Pd2 | 0.785921 (12) | 0.149524 (7) | 0.759601 (8) | 0.01743 (5) | |
P1 | 0.89314 (4) | 0.25522 (2) | 0.69516 (3) | 0.01959 (11) | |
P2 | 0.90447 (4) | 0.21183 (3) | 0.83390 (3) | 0.02144 (12) | |
P3 | 0.90952 (4) | 0.05107 (2) | 0.68962 (3) | 0.01781 (11) | |
P4 | 0.69760 (4) | 0.08185 (2) | 0.67697 (3) | 0.01759 (11) | |
S1 | 1.14259 (4) | 0.16363 (3) | 0.68182 (3) | 0.02406 (12) | |
S2 | 0.71083 (5) | 0.07953 (3) | 0.88248 (3) | 0.02765 (12) | |
Cl1 | 1.28094 (7) | 0.37360 (4) | 0.82435 (5) | 0.0619 (2) | |
Cl2 | 1.43217 (7) | 0.28487 (5) | 0.81931 (5) | 0.0675 (3) | |
O11 | 1.15783 (13) | 0.19783 (8) | 0.74483 (8) | 0.0324 (4) | |
O12 | 1.18394 (13) | 0.10442 (8) | 0.69243 (10) | 0.0347 (4) | |
O13 | 0.92511 (13) | 0.18971 (8) | 0.52265 (8) | 0.0307 (4) | |
O21 | 0.75004 (14) | 0.02814 (8) | 0.85667 (10) | 0.0363 (4) | |
O22 | 0.76924 (14) | 0.09833 (9) | 0.95178 (9) | 0.0400 (4) | |
O23 | 0.55558 (14) | 0.19108 (8) | 0.76124 (10) | 0.0361 (4) | |
N1 | 1.02239 (14) | 0.16309 (8) | 0.63323 (10) | 0.0216 (4) | |
N2 | 0.69060 (14) | 0.13500 (8) | 0.82725 (9) | 0.0217 (4) | |
C1 | 0.96669 (17) | 0.26282 (10) | 0.78756 (11) | 0.0237 (5) | |
H1A | 0.9645 | 0.3034 | 0.8030 | 0.028* | |
H1B | 1.0373 | 0.2516 | 0.7958 | 0.028* | |
C2 | 0.78783 (16) | 0.01974 (9) | 0.69522 (11) | 0.0202 (4) | |
H2A | 0.7633 | −0.0116 | 0.6612 | 0.024* | |
H2B | 0.7972 | 0.0038 | 0.7414 | 0.024* | |
C11 | 1.00804 (17) | 0.18738 (10) | 0.56907 (11) | 0.0233 (5) | |
C12 | 1.10629 (18) | 0.21187 (10) | 0.56233 (12) | 0.0255 (5) | |
C13 | 1.1195 (2) | 0.24336 (11) | 0.50679 (13) | 0.0325 (5) | |
H13 | 1.0654 | 0.2492 | 0.4660 | 0.039* | |
C14 | 1.2167 (2) | 0.26612 (12) | 0.51412 (14) | 0.0393 (6) | |
H14 | 1.2271 | 0.2879 | 0.4779 | 0.047* | |
C15 | 1.2978 (2) | 0.25654 (13) | 0.57477 (15) | 0.0415 (7) | |
H15 | 1.3615 | 0.2722 | 0.5784 | 0.050* | |
C16 | 1.2859 (2) | 0.22428 (12) | 0.62995 (14) | 0.0361 (6) | |
H16 | 1.3404 | 0.2172 | 0.6702 | 0.043* | |
C17 | 1.18833 (18) | 0.20292 (10) | 0.62220 (12) | 0.0261 (5) | |
C21 | 0.58975 (18) | 0.15173 (10) | 0.80397 (12) | 0.0274 (5) | |
C22 | 0.52499 (18) | 0.11447 (11) | 0.83552 (12) | 0.0273 (5) | |
C23 | 0.4201 (2) | 0.11846 (12) | 0.82307 (13) | 0.0339 (6) | |
H23 | 0.3819 | 0.1484 | 0.7951 | 0.041* | |
C24 | 0.3743 (2) | 0.07651 (13) | 0.85358 (14) | 0.0381 (6) | |
H24 | 0.3041 | 0.0777 | 0.8451 | 0.046* | |
C25 | 0.4323 (2) | 0.03272 (12) | 0.89673 (14) | 0.0375 (6) | |
H25 | 0.4000 | 0.0056 | 0.9173 | 0.045* | |
C26 | 0.5366 (2) | 0.02833 (12) | 0.91003 (13) | 0.0364 (6) | |
H26 | 0.5750 | −0.0011 | 0.9387 | 0.044* | |
C27 | 0.58105 (18) | 0.07032 (11) | 0.87824 (12) | 0.0289 (5) | |
C111 | 0.77480 (17) | 0.29633 (10) | 0.68557 (11) | 0.0227 (4) | |
C112 | 0.7775 (2) | 0.35849 (10) | 0.68863 (13) | 0.0294 (5) | |
H112 | 0.8376 | 0.3785 | 0.6916 | 0.035* | |
C113 | 0.6907 (2) | 0.39020 (11) | 0.68723 (14) | 0.0343 (6) | |
H113 | 0.6927 | 0.4314 | 0.6883 | 0.041* | |
C114 | 0.6009 (2) | 0.36107 (12) | 0.68428 (14) | 0.0353 (6) | |
H114 | 0.5440 | 0.3826 | 0.6852 | 0.042* | |
C115 | 0.59661 (19) | 0.30008 (11) | 0.67997 (13) | 0.0329 (6) | |
H115 | 0.5364 | 0.2804 | 0.6773 | 0.039* | |
C116 | 0.68278 (17) | 0.26785 (10) | 0.67964 (12) | 0.0265 (5) | |
H116 | 0.6788 | 0.2268 | 0.6754 | 0.032* | |
C121 | 0.95779 (18) | 0.30281 (9) | 0.64882 (12) | 0.0245 (5) | |
C122 | 1.0577 (2) | 0.32248 (11) | 0.67916 (14) | 0.0323 (5) | |
H122 | 1.0925 | 0.3135 | 0.7255 | 0.039* | |
C123 | 1.1058 (2) | 0.35565 (12) | 0.64021 (16) | 0.0410 (7) | |
H123 | 1.1725 | 0.3686 | 0.6608 | 0.049* | |
C124 | 1.0555 (2) | 0.36907 (12) | 0.57208 (16) | 0.0426 (7) | |
H124 | 1.0881 | 0.3908 | 0.5463 | 0.051* | |
C125 | 0.9561 (2) | 0.35024 (12) | 0.54158 (15) | 0.0423 (7) | |
H125 | 0.9217 | 0.3599 | 0.4954 | 0.051* | |
C126 | 0.9067 (2) | 0.31685 (11) | 0.57937 (13) | 0.0333 (5) | |
H126 | 0.8400 | 0.3040 | 0.5583 | 0.040* | |
C211 | 0.85627 (18) | 0.26575 (10) | 0.88301 (12) | 0.0267 (5) | |
C212 | 0.75493 (19) | 0.28397 (11) | 0.85776 (13) | 0.0306 (5) | |
H212 | 0.7086 | 0.2634 | 0.8214 | 0.037* | |
C213 | 0.7232 (2) | 0.33340 (12) | 0.88737 (15) | 0.0395 (6) | |
H213 | 0.6555 | 0.3456 | 0.8706 | 0.047* | |
C214 | 0.7916 (2) | 0.36408 (13) | 0.94124 (16) | 0.0436 (7) | |
H214 | 0.7705 | 0.3975 | 0.9598 | 0.052* | |
C215 | 0.8915 (2) | 0.34504 (13) | 0.96754 (16) | 0.0442 (7) | |
H215 | 0.9371 | 0.3653 | 1.0045 | 0.053* | |
C216 | 0.9247 (2) | 0.29581 (12) | 0.93922 (14) | 0.0365 (6) | |
H216 | 0.9919 | 0.2829 | 0.9575 | 0.044* | |
C221 | 1.00788 (17) | 0.17356 (11) | 0.89847 (12) | 0.0260 (5) | |
C222 | 1.1025 (2) | 0.16205 (13) | 0.89010 (14) | 0.0358 (6) | |
H222 | 1.1164 | 0.1757 | 0.8507 | 0.043* | |
C223 | 1.1761 (2) | 0.13014 (15) | 0.94076 (16) | 0.0479 (7) | |
H223 | 1.2392 | 0.1229 | 0.9351 | 0.057* | |
C224 | 1.1566 (2) | 0.10935 (14) | 0.99892 (15) | 0.0482 (7) | |
H224 | 1.2066 | 0.0886 | 1.0328 | 0.058* | |
C225 | 1.0625 (2) | 0.11928 (14) | 1.00696 (14) | 0.0466 (7) | |
H225 | 1.0488 | 0.1045 | 1.0460 | 0.056* | |
C226 | 0.9884 (2) | 0.15109 (13) | 0.95753 (13) | 0.0373 (6) | |
H226 | 0.9253 | 0.1576 | 0.9635 | 0.045* | |
C311 | 0.91858 (16) | 0.01309 (9) | 0.61214 (11) | 0.0210 (4) | |
C312 | 0.88046 (17) | 0.04258 (10) | 0.54841 (12) | 0.0248 (5) | |
H312 | 0.8642 | 0.0827 | 0.5473 | 0.030* | |
C313 | 0.86679 (18) | 0.01167 (11) | 0.48634 (12) | 0.0295 (5) | |
H313 | 0.8391 | 0.0309 | 0.4438 | 0.035* | |
C314 | 0.89419 (19) | −0.04755 (11) | 0.48762 (13) | 0.0318 (5) | |
H314 | 0.8846 | −0.0679 | 0.4461 | 0.038* | |
C315 | 0.93580 (19) | −0.07642 (11) | 0.55070 (13) | 0.0313 (5) | |
H315 | 0.9566 | −0.1157 | 0.5514 | 0.038* | |
C316 | 0.94664 (18) | −0.04700 (10) | 0.61295 (12) | 0.0262 (5) | |
H316 | 0.9724 | −0.0670 | 0.6551 | 0.031* | |
C321 | 1.00566 (17) | 0.01922 (9) | 0.76507 (11) | 0.0220 (4) | |
C322 | 1.09865 (17) | −0.00241 (11) | 0.76079 (13) | 0.0293 (5) | |
H322 | 1.1128 | 0.0000 | 0.7189 | 0.035* | |
C323 | 1.1697 (2) | −0.02743 (12) | 0.81896 (16) | 0.0424 (7) | |
H323 | 1.2307 | −0.0423 | 0.8155 | 0.051* | |
C324 | 1.1505 (2) | −0.03051 (13) | 0.88186 (15) | 0.0456 (7) | |
H324 | 1.1976 | −0.0482 | 0.9203 | 0.055* | |
C325 | 1.0603 (2) | −0.00694 (12) | 0.88724 (13) | 0.0417 (7) | |
H325 | 1.0481 | −0.0079 | 0.9299 | 0.050* | |
C326 | 0.98840 (19) | 0.01795 (11) | 0.82984 (12) | 0.0302 (5) | |
H326 | 0.9286 | 0.0339 | 0.8342 | 0.036* | |
C411 | 0.57747 (16) | 0.05206 (10) | 0.68280 (11) | 0.0205 (4) | |
C412 | 0.57005 (18) | −0.00150 (11) | 0.71539 (12) | 0.0278 (5) | |
H412 | 0.6278 | −0.0249 | 0.7336 | 0.033* | |
C413 | 0.4762 (2) | −0.02021 (12) | 0.72090 (13) | 0.0338 (6) | |
H413 | 0.4722 | −0.0558 | 0.7431 | 0.041* | |
C414 | 0.38993 (19) | 0.01377 (13) | 0.69357 (14) | 0.0366 (6) | |
H414 | 0.3280 | 0.0013 | 0.6978 | 0.044* | |
C415 | 0.39528 (19) | 0.06666 (12) | 0.65960 (14) | 0.0349 (6) | |
H415 | 0.3366 | 0.0890 | 0.6399 | 0.042* | |
C416 | 0.48846 (18) | 0.08604 (11) | 0.65507 (12) | 0.0280 (5) | |
H416 | 0.4920 | 0.1220 | 0.6334 | 0.034* | |
C421 | 0.66644 (16) | 0.09332 (10) | 0.58308 (11) | 0.0203 (4) | |
C422 | 0.69065 (17) | 0.14578 (10) | 0.55556 (12) | 0.0244 (5) | |
H422 | 0.7192 | 0.1772 | 0.5851 | 0.029* | |
C423 | 0.67233 (18) | 0.15137 (11) | 0.48428 (12) | 0.0293 (5) | |
H423 | 0.6897 | 0.1862 | 0.4663 | 0.035* | |
C424 | 0.62819 (19) | 0.10506 (12) | 0.44000 (12) | 0.0331 (6) | |
H424 | 0.6155 | 0.1090 | 0.3922 | 0.040* | |
C425 | 0.60276 (19) | 0.05267 (12) | 0.46695 (13) | 0.0325 (5) | |
H425 | 0.5730 | 0.0216 | 0.4372 | 0.039* | |
C426 | 0.62180 (17) | 0.04680 (11) | 0.53808 (12) | 0.0260 (5) | |
H426 | 0.6048 | 0.0118 | 0.5560 | 0.031* | |
C91 | 1.3320 (2) | 0.30195 (16) | 0.85192 (17) | 0.0528 (8) | |
H91A | 1.3569 | 0.3006 | 0.9025 | 0.063* | |
H91B | 1.2785 | 0.2725 | 0.8358 | 0.063* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Pd1 | 0.01605 (8) | 0.01613 (8) | 0.01796 (8) | −0.00035 (6) | 0.00726 (6) | −0.00084 (6) |
Pd2 | 0.01643 (8) | 0.01926 (8) | 0.01796 (8) | −0.00166 (6) | 0.00738 (6) | −0.00286 (6) |
P1 | 0.0206 (3) | 0.0173 (3) | 0.0217 (3) | −0.0016 (2) | 0.0078 (2) | −0.0021 (2) |
P2 | 0.0203 (3) | 0.0252 (3) | 0.0200 (3) | −0.0042 (2) | 0.0080 (2) | −0.0052 (2) |
P3 | 0.0167 (3) | 0.0168 (2) | 0.0205 (3) | 0.0006 (2) | 0.0068 (2) | −0.0001 (2) |
P4 | 0.0163 (3) | 0.0184 (3) | 0.0184 (3) | −0.0008 (2) | 0.0060 (2) | −0.0013 (2) |
S1 | 0.0202 (3) | 0.0293 (3) | 0.0250 (3) | −0.0012 (2) | 0.0106 (2) | 0.0009 (2) |
S2 | 0.0281 (3) | 0.0305 (3) | 0.0262 (3) | −0.0014 (2) | 0.0114 (2) | −0.0009 (2) |
Cl1 | 0.0568 (5) | 0.0653 (5) | 0.0604 (5) | 0.0081 (4) | 0.0140 (4) | −0.0113 (4) |
Cl2 | 0.0534 (5) | 0.0873 (7) | 0.0588 (5) | 0.0130 (5) | 0.0138 (4) | −0.0219 (5) |
O11 | 0.0296 (9) | 0.0453 (10) | 0.0238 (8) | −0.0050 (8) | 0.0105 (7) | −0.0041 (7) |
O12 | 0.0289 (9) | 0.0353 (10) | 0.0428 (10) | 0.0063 (7) | 0.0154 (8) | 0.0074 (8) |
O13 | 0.0285 (9) | 0.0352 (9) | 0.0262 (9) | −0.0029 (7) | 0.0058 (7) | 0.0014 (7) |
O21 | 0.0389 (10) | 0.0329 (9) | 0.0405 (10) | 0.0048 (8) | 0.0174 (8) | −0.0003 (8) |
O22 | 0.0387 (10) | 0.0515 (12) | 0.0280 (9) | −0.0061 (9) | 0.0081 (8) | −0.0025 (8) |
O23 | 0.0349 (10) | 0.0323 (9) | 0.0439 (11) | 0.0033 (8) | 0.0165 (8) | 0.0065 (8) |
N1 | 0.0165 (9) | 0.0228 (9) | 0.0270 (10) | −0.0020 (7) | 0.0091 (7) | 0.0013 (7) |
N2 | 0.0207 (9) | 0.0263 (9) | 0.0216 (9) | −0.0062 (7) | 0.0118 (8) | −0.0001 (7) |
C1 | 0.0233 (11) | 0.0247 (11) | 0.0244 (11) | −0.0066 (9) | 0.0094 (9) | −0.0047 (9) |
C2 | 0.0185 (10) | 0.0191 (10) | 0.0238 (11) | −0.0003 (8) | 0.0080 (9) | 0.0003 (8) |
C11 | 0.0280 (12) | 0.0203 (11) | 0.0242 (11) | −0.0012 (9) | 0.0118 (10) | −0.0033 (9) |
C12 | 0.0311 (12) | 0.0220 (11) | 0.0270 (12) | −0.0035 (9) | 0.0144 (10) | −0.0045 (9) |
C13 | 0.0410 (14) | 0.0335 (13) | 0.0272 (12) | −0.0068 (11) | 0.0168 (11) | −0.0024 (10) |
C14 | 0.0485 (16) | 0.0406 (15) | 0.0390 (15) | −0.0120 (13) | 0.0282 (13) | −0.0001 (12) |
C15 | 0.0374 (15) | 0.0503 (17) | 0.0446 (16) | −0.0183 (13) | 0.0242 (13) | −0.0075 (13) |
C16 | 0.0306 (13) | 0.0461 (15) | 0.0358 (14) | −0.0098 (12) | 0.0167 (11) | −0.0035 (12) |
C17 | 0.0279 (12) | 0.0283 (12) | 0.0263 (12) | −0.0044 (9) | 0.0149 (10) | −0.0034 (9) |
C21 | 0.0293 (13) | 0.0292 (12) | 0.0263 (12) | −0.0021 (10) | 0.0125 (10) | −0.0042 (10) |
C22 | 0.0289 (12) | 0.0290 (12) | 0.0271 (12) | −0.0027 (10) | 0.0135 (10) | −0.0070 (10) |
C23 | 0.0320 (13) | 0.0374 (14) | 0.0338 (13) | −0.0015 (11) | 0.0125 (11) | −0.0049 (11) |
C24 | 0.0304 (13) | 0.0515 (17) | 0.0386 (14) | −0.0107 (12) | 0.0195 (12) | −0.0118 (12) |
C25 | 0.0444 (15) | 0.0425 (15) | 0.0339 (14) | −0.0168 (12) | 0.0241 (12) | −0.0034 (11) |
C26 | 0.0447 (15) | 0.0369 (14) | 0.0298 (13) | −0.0054 (12) | 0.0149 (12) | 0.0017 (11) |
C27 | 0.0293 (12) | 0.0324 (13) | 0.0277 (12) | −0.0044 (10) | 0.0131 (10) | −0.0056 (10) |
C111 | 0.0240 (11) | 0.0228 (11) | 0.0221 (11) | 0.0030 (9) | 0.0085 (9) | −0.0014 (9) |
C112 | 0.0326 (13) | 0.0227 (11) | 0.0341 (13) | −0.0030 (10) | 0.0123 (11) | −0.0053 (10) |
C113 | 0.0418 (15) | 0.0219 (12) | 0.0390 (14) | 0.0058 (10) | 0.0123 (12) | −0.0050 (10) |
C114 | 0.0340 (14) | 0.0346 (13) | 0.0387 (14) | 0.0120 (11) | 0.0138 (11) | 0.0039 (11) |
C115 | 0.0232 (12) | 0.0356 (14) | 0.0390 (14) | 0.0039 (10) | 0.0086 (10) | 0.0088 (11) |
C116 | 0.0258 (12) | 0.0224 (11) | 0.0286 (12) | 0.0010 (9) | 0.0050 (9) | 0.0038 (9) |
C121 | 0.0314 (12) | 0.0160 (10) | 0.0299 (12) | −0.0017 (9) | 0.0153 (10) | −0.0011 (9) |
C122 | 0.0358 (14) | 0.0269 (12) | 0.0352 (13) | −0.0076 (10) | 0.0128 (11) | −0.0014 (10) |
C123 | 0.0436 (16) | 0.0321 (14) | 0.0533 (18) | −0.0139 (12) | 0.0241 (14) | −0.0026 (12) |
C124 | 0.0590 (19) | 0.0278 (13) | 0.0526 (18) | −0.0043 (13) | 0.0340 (15) | 0.0075 (12) |
C125 | 0.0553 (18) | 0.0397 (15) | 0.0373 (15) | 0.0061 (13) | 0.0222 (14) | 0.0116 (12) |
C126 | 0.0353 (14) | 0.0315 (13) | 0.0356 (14) | 0.0021 (11) | 0.0147 (11) | 0.0038 (11) |
C211 | 0.0289 (12) | 0.0287 (12) | 0.0265 (12) | −0.0073 (10) | 0.0143 (10) | −0.0086 (9) |
C212 | 0.0311 (13) | 0.0329 (13) | 0.0304 (13) | −0.0042 (10) | 0.0131 (10) | −0.0085 (10) |
C213 | 0.0393 (15) | 0.0376 (14) | 0.0456 (16) | 0.0023 (12) | 0.0191 (13) | −0.0093 (12) |
C214 | 0.0517 (18) | 0.0362 (15) | 0.0514 (17) | −0.0050 (13) | 0.0286 (14) | −0.0187 (13) |
C215 | 0.0430 (16) | 0.0491 (17) | 0.0451 (16) | −0.0181 (13) | 0.0203 (13) | −0.0271 (13) |
C216 | 0.0297 (13) | 0.0439 (15) | 0.0380 (14) | −0.0094 (11) | 0.0135 (11) | −0.0173 (12) |
C221 | 0.0239 (11) | 0.0317 (12) | 0.0202 (11) | −0.0055 (9) | 0.0037 (9) | −0.0052 (9) |
C222 | 0.0303 (13) | 0.0491 (16) | 0.0286 (13) | 0.0028 (12) | 0.0101 (11) | 0.0026 (11) |
C223 | 0.0309 (15) | 0.063 (2) | 0.0456 (17) | 0.0086 (14) | 0.0068 (13) | 0.0012 (15) |
C224 | 0.0450 (17) | 0.0554 (18) | 0.0321 (15) | 0.0042 (14) | −0.0048 (13) | 0.0052 (13) |
C225 | 0.0498 (18) | 0.0578 (19) | 0.0273 (14) | −0.0073 (15) | 0.0054 (12) | 0.0069 (13) |
C226 | 0.0329 (14) | 0.0502 (16) | 0.0281 (13) | −0.0061 (12) | 0.0090 (11) | 0.0015 (11) |
C311 | 0.0191 (10) | 0.0211 (10) | 0.0246 (11) | −0.0016 (8) | 0.0094 (9) | −0.0030 (8) |
C312 | 0.0211 (11) | 0.0266 (11) | 0.0282 (12) | 0.0027 (9) | 0.0098 (9) | −0.0004 (9) |
C313 | 0.0258 (12) | 0.0404 (14) | 0.0237 (12) | 0.0001 (10) | 0.0100 (10) | −0.0007 (10) |
C314 | 0.0305 (13) | 0.0381 (14) | 0.0307 (13) | −0.0081 (11) | 0.0149 (10) | −0.0130 (11) |
C315 | 0.0370 (14) | 0.0227 (12) | 0.0392 (14) | −0.0032 (10) | 0.0191 (11) | −0.0073 (10) |
C316 | 0.0300 (12) | 0.0214 (11) | 0.0298 (12) | −0.0011 (9) | 0.0132 (10) | −0.0003 (9) |
C321 | 0.0211 (11) | 0.0176 (10) | 0.0249 (11) | −0.0011 (8) | 0.0039 (9) | 0.0006 (8) |
C322 | 0.0220 (12) | 0.0279 (12) | 0.0349 (13) | 0.0004 (9) | 0.0046 (10) | 0.0012 (10) |
C323 | 0.0263 (13) | 0.0342 (14) | 0.0557 (18) | 0.0060 (11) | −0.0027 (12) | 0.0015 (13) |
C324 | 0.0438 (17) | 0.0366 (15) | 0.0383 (16) | −0.0021 (12) | −0.0126 (13) | 0.0095 (12) |
C325 | 0.0536 (18) | 0.0403 (15) | 0.0233 (13) | −0.0153 (13) | 0.0012 (12) | 0.0033 (11) |
C326 | 0.0309 (13) | 0.0307 (13) | 0.0273 (12) | −0.0056 (10) | 0.0068 (10) | −0.0020 (10) |
C411 | 0.0181 (10) | 0.0244 (11) | 0.0201 (10) | −0.0043 (8) | 0.0076 (8) | −0.0055 (8) |
C412 | 0.0269 (12) | 0.0308 (12) | 0.0253 (12) | −0.0055 (10) | 0.0079 (10) | 0.0000 (9) |
C413 | 0.0361 (14) | 0.0378 (14) | 0.0296 (13) | −0.0145 (11) | 0.0136 (11) | −0.0034 (11) |
C414 | 0.0268 (13) | 0.0514 (16) | 0.0378 (14) | −0.0145 (12) | 0.0188 (11) | −0.0152 (12) |
C415 | 0.0207 (12) | 0.0451 (15) | 0.0402 (14) | 0.0022 (11) | 0.0114 (11) | −0.0098 (12) |
C416 | 0.0236 (12) | 0.0323 (12) | 0.0288 (12) | 0.0017 (10) | 0.0094 (10) | −0.0040 (10) |
C421 | 0.0155 (10) | 0.0257 (11) | 0.0197 (10) | 0.0022 (8) | 0.0058 (8) | −0.0005 (8) |
C422 | 0.0188 (11) | 0.0274 (12) | 0.0251 (11) | −0.0002 (9) | 0.0044 (9) | −0.0007 (9) |
C423 | 0.0260 (12) | 0.0350 (13) | 0.0263 (12) | 0.0012 (10) | 0.0073 (10) | 0.0086 (10) |
C424 | 0.0299 (13) | 0.0506 (16) | 0.0187 (11) | 0.0016 (11) | 0.0076 (10) | 0.0012 (10) |
C425 | 0.0306 (13) | 0.0402 (14) | 0.0255 (12) | −0.0031 (11) | 0.0071 (10) | −0.0104 (11) |
C426 | 0.0233 (11) | 0.0290 (12) | 0.0263 (12) | −0.0034 (9) | 0.0090 (9) | −0.0033 (9) |
C91 | 0.0451 (18) | 0.066 (2) | 0.0464 (18) | −0.0046 (15) | 0.0130 (14) | −0.0058 (15) |
Pd1—N1 | 2.1757 (18) | C123—H123 | 0.9300 |
Pd1—P1 | 2.3139 (9) | C124—C125 | 1.382 (4) |
Pd1—P3 | 2.3184 (9) | C124—H124 | 0.9300 |
Pd1—Pd2 | 2.5962 (6) | C125—C126 | 1.396 (4) |
Pd2—N2 | 2.2049 (18) | C125—H125 | 0.9300 |
Pd2—P4 | 2.3056 (7) | C126—H126 | 0.9300 |
Pd2—P2 | 2.3133 (7) | C211—C212 | 1.391 (3) |
P1—C1 | 1.830 (2) | C211—C216 | 1.401 (3) |
P1—C121 | 1.833 (2) | C212—C213 | 1.400 (4) |
P1—C111 | 1.836 (2) | C212—H212 | 0.9300 |
P2—C221 | 1.818 (2) | C213—C214 | 1.380 (4) |
P2—C211 | 1.825 (2) | C213—H213 | 0.9300 |
P2—C1 | 1.858 (2) | C214—C215 | 1.381 (4) |
P3—C321 | 1.822 (2) | C214—H214 | 0.9300 |
P3—C311 | 1.825 (2) | C215—C216 | 1.392 (4) |
P3—C2 | 1.860 (2) | C215—H215 | 0.9300 |
P4—C421 | 1.828 (2) | C216—H216 | 0.9300 |
P4—C411 | 1.829 (2) | C221—C222 | 1.395 (3) |
P4—C2 | 1.833 (2) | C221—C226 | 1.400 (3) |
S1—O12 | 1.4413 (18) | C222—C223 | 1.393 (4) |
S1—O11 | 1.4469 (18) | C222—H222 | 0.9300 |
S1—N1 | 1.6393 (19) | C223—C224 | 1.371 (4) |
S1—C17 | 1.767 (2) | C223—H223 | 0.9300 |
S2—O22 | 1.4413 (19) | C224—C225 | 1.379 (4) |
S2—O21 | 1.4455 (18) | C224—H224 | 0.9300 |
S2—N2 | 1.6409 (19) | C225—C226 | 1.382 (4) |
S2—C27 | 1.780 (3) | C225—H225 | 0.9300 |
Cl1—C91 | 1.780 (4) | C226—H226 | 0.9300 |
Cl2—C91 | 1.755 (3) | C311—C312 | 1.396 (3) |
O13—C11 | 1.230 (3) | C311—C316 | 1.408 (3) |
O23—C21 | 1.224 (3) | C312—C313 | 1.395 (3) |
N1—C11 | 1.364 (3) | C312—H312 | 0.9300 |
N2—C21 | 1.374 (3) | C313—C314 | 1.386 (4) |
C1—H1A | 0.9700 | C313—H313 | 0.9300 |
C1—H1B | 0.9700 | C314—C315 | 1.384 (4) |
C2—H2A | 0.9700 | C314—H314 | 0.9300 |
C2—H2B | 0.9700 | C315—C316 | 1.389 (3) |
C11—C12 | 1.512 (3) | C315—H315 | 0.9300 |
C12—C17 | 1.386 (3) | C316—H316 | 0.9300 |
C12—C13 | 1.389 (3) | C321—C322 | 1.403 (3) |
C13—C14 | 1.401 (4) | C321—C326 | 1.405 (3) |
C13—H13 | 0.9300 | C322—C323 | 1.390 (4) |
C14—C15 | 1.390 (4) | C322—H322 | 0.9300 |
C14—H14 | 0.9300 | C323—C324 | 1.381 (4) |
C15—C16 | 1.385 (4) | C323—H323 | 0.9300 |
C15—H15 | 0.9300 | C324—C325 | 1.392 (4) |
C16—C17 | 1.393 (3) | C324—H324 | 0.9300 |
C16—H16 | 0.9300 | C325—C326 | 1.385 (4) |
C21—C22 | 1.509 (3) | C325—H325 | 0.9300 |
C22—C27 | 1.383 (3) | C326—H326 | 0.9300 |
C22—C23 | 1.392 (3) | C411—C412 | 1.395 (3) |
C23—C24 | 1.387 (4) | C411—C416 | 1.406 (3) |
C23—H23 | 0.9300 | C412—C413 | 1.401 (3) |
C24—C25 | 1.391 (4) | C412—H412 | 0.9300 |
C24—H24 | 0.9300 | C413—C414 | 1.377 (4) |
C25—C26 | 1.383 (4) | C413—H413 | 0.9300 |
C25—H25 | 0.9300 | C414—C415 | 1.390 (4) |
C26—C27 | 1.392 (3) | C414—H414 | 0.9300 |
C26—H26 | 0.9300 | C415—C416 | 1.390 (3) |
C111—C116 | 1.395 (3) | C415—H415 | 0.9300 |
C111—C112 | 1.403 (3) | C416—H416 | 0.9300 |
C112—C113 | 1.389 (3) | C421—C422 | 1.393 (3) |
C112—H112 | 0.9300 | C421—C426 | 1.397 (3) |
C113—C114 | 1.388 (4) | C422—C423 | 1.388 (3) |
C113—H113 | 0.9300 | C422—H422 | 0.9300 |
C114—C115 | 1.378 (4) | C423—C424 | 1.385 (4) |
C114—H114 | 0.9300 | C423—H423 | 0.9300 |
C115—C116 | 1.397 (3) | C424—C425 | 1.392 (4) |
C115—H115 | 0.9300 | C424—H424 | 0.9300 |
C116—H116 | 0.9300 | C425—C426 | 1.384 (3) |
C121—C122 | 1.393 (3) | C425—H425 | 0.9300 |
C121—C126 | 1.394 (3) | C426—H426 | 0.9300 |
C122—C123 | 1.399 (4) | C91—H91A | 0.9700 |
C122—H122 | 0.9300 | C91—H91B | 0.9700 |
C123—C124 | 1.366 (4) | ||
N1—Pd1—P1 | 92.34 (5) | C121—C122—C123 | 120.3 (2) |
N1—Pd1—P3 | 96.48 (5) | C121—C122—H122 | 119.9 |
P1—Pd1—P3 | 169.32 (2) | C123—C122—H122 | 119.9 |
N1—Pd1—Pd2 | 170.62 (5) | C124—C123—C122 | 120.4 (3) |
P1—Pd1—Pd2 | 83.833 (15) | C124—C123—H123 | 119.8 |
P3—Pd1—Pd2 | 86.536 (14) | C122—C123—H123 | 119.8 |
N2—Pd2—P4 | 93.94 (5) | C123—C124—C125 | 119.8 (2) |
N2—Pd2—P2 | 97.26 (5) | C123—C124—H124 | 120.1 |
P4—Pd2—P2 | 167.26 (2) | C125—C124—H124 | 120.1 |
N2—Pd2—Pd1 | 173.28 (5) | C124—C125—C126 | 120.7 (3) |
P4—Pd2—Pd1 | 83.04 (2) | C124—C125—H125 | 119.6 |
P2—Pd2—Pd1 | 85.18 (2) | C126—C125—H125 | 119.6 |
C1—P1—C121 | 105.36 (11) | C121—C126—C125 | 119.7 (3) |
C1—P1—C111 | 104.33 (10) | C121—C126—H126 | 120.2 |
C121—P1—C111 | 102.29 (11) | C125—C126—H126 | 120.2 |
C1—P1—Pd1 | 99.76 (8) | C212—C211—C216 | 119.7 (2) |
C121—P1—Pd1 | 117.52 (7) | C212—C211—P2 | 119.73 (18) |
C111—P1—Pd1 | 125.25 (8) | C216—C211—P2 | 119.71 (19) |
C221—P2—C211 | 105.34 (11) | C211—C212—C213 | 119.6 (2) |
C221—P2—C1 | 105.79 (11) | C211—C212—H212 | 120.2 |
C211—P2—C1 | 99.78 (11) | C213—C212—H212 | 120.2 |
C221—P2—Pd2 | 114.27 (8) | C214—C213—C212 | 120.5 (3) |
C211—P2—Pd2 | 116.92 (8) | C214—C213—H213 | 119.8 |
C1—P2—Pd2 | 113.18 (7) | C212—C213—H213 | 119.8 |
C321—P3—C311 | 107.67 (10) | C213—C214—C215 | 119.9 (3) |
C321—P3—C2 | 103.40 (10) | C213—C214—H214 | 120.0 |
C311—P3—C2 | 100.62 (10) | C215—C214—H214 | 120.0 |
C321—P3—Pd1 | 116.37 (7) | C214—C215—C216 | 120.6 (3) |
C311—P3—Pd1 | 115.15 (7) | C214—C215—H215 | 119.7 |
C2—P3—Pd1 | 111.88 (7) | C216—C215—H215 | 119.7 |
C421—P4—C411 | 101.55 (10) | C215—C216—C211 | 119.7 (3) |
C421—P4—C2 | 103.76 (10) | C215—C216—H216 | 120.2 |
C411—P4—C2 | 106.24 (10) | C211—C216—H216 | 120.2 |
C421—P4—Pd2 | 123.73 (8) | C222—C221—C226 | 118.5 (2) |
C411—P4—Pd2 | 118.58 (7) | C222—C221—P2 | 123.63 (19) |
C2—P4—Pd2 | 100.97 (7) | C226—C221—P2 | 117.68 (19) |
O12—S1—O11 | 115.01 (11) | C223—C222—C221 | 120.0 (3) |
O12—S1—N1 | 111.13 (10) | C223—C222—H222 | 120.0 |
O11—S1—N1 | 111.61 (10) | C221—C222—H222 | 120.0 |
O12—S1—C17 | 110.80 (11) | C224—C223—C222 | 120.7 (3) |
O11—S1—C17 | 110.53 (11) | C224—C223—H223 | 119.6 |
N1—S1—C17 | 96.23 (11) | C222—C223—H223 | 119.6 |
O22—S2—O21 | 115.39 (12) | C223—C224—C225 | 119.7 (3) |
O22—S2—N2 | 111.08 (11) | C223—C224—H224 | 120.1 |
O21—S2—N2 | 111.56 (10) | C225—C224—H224 | 120.1 |
O22—S2—C27 | 108.99 (11) | C224—C225—C226 | 120.5 (3) |
O21—S2—C27 | 112.13 (11) | C224—C225—H225 | 119.7 |
N2—S2—C27 | 96.04 (11) | C226—C225—H225 | 119.7 |
C11—N1—S1 | 112.38 (15) | C225—C226—C221 | 120.4 (3) |
C11—N1—Pd1 | 124.93 (15) | C225—C226—H226 | 119.8 |
S1—N1—Pd1 | 119.29 (10) | C221—C226—H226 | 119.8 |
C21—N2—S2 | 112.16 (15) | C312—C311—C316 | 119.4 (2) |
C21—N2—Pd2 | 119.17 (15) | C312—C311—P3 | 117.44 (16) |
S2—N2—Pd2 | 121.99 (10) | C316—C311—P3 | 122.38 (17) |
P1—C1—P2 | 105.17 (11) | C313—C312—C311 | 119.8 (2) |
P1—C1—H1A | 110.7 | C313—C312—H312 | 120.1 |
P2—C1—H1A | 110.7 | C311—C312—H312 | 120.1 |
P1—C1—H1B | 110.7 | C314—C313—C312 | 120.4 (2) |
P2—C1—H1B | 110.7 | C314—C313—H313 | 119.8 |
H1A—C1—H1B | 108.8 | C312—C313—H313 | 119.8 |
P4—C2—P3 | 105.53 (11) | C315—C314—C313 | 120.1 (2) |
P4—C2—H2A | 110.6 | C315—C314—H314 | 120.0 |
P3—C2—H2A | 110.6 | C313—C314—H314 | 120.0 |
P4—C2—H2B | 110.6 | C314—C315—C316 | 120.3 (2) |
P3—C2—H2B | 110.6 | C314—C315—H315 | 119.8 |
H2A—C2—H2B | 108.8 | C316—C315—H315 | 119.8 |
O13—C11—N1 | 124.2 (2) | C315—C316—C311 | 120.0 (2) |
O13—C11—C12 | 124.1 (2) | C315—C316—H316 | 120.0 |
N1—C11—C12 | 111.69 (19) | C311—C316—H316 | 120.0 |
C17—C12—C13 | 120.0 (2) | C322—C321—C326 | 118.8 (2) |
C17—C12—C11 | 112.1 (2) | C322—C321—P3 | 121.57 (18) |
C13—C12—C11 | 127.8 (2) | C326—C321—P3 | 119.63 (18) |
C12—C13—C14 | 118.0 (2) | C323—C322—C321 | 120.2 (2) |
C12—C13—H13 | 121.0 | C323—C322—H322 | 119.9 |
C14—C13—H13 | 121.0 | C321—C322—H322 | 119.9 |
C15—C14—C13 | 120.9 (2) | C324—C323—C322 | 120.7 (3) |
C15—C14—H14 | 119.6 | C324—C323—H323 | 119.7 |
C13—C14—H14 | 119.6 | C322—C323—H323 | 119.7 |
C16—C15—C14 | 121.6 (2) | C323—C324—C325 | 119.5 (2) |
C16—C15—H15 | 119.2 | C323—C324—H324 | 120.3 |
C14—C15—H15 | 119.2 | C325—C324—H324 | 120.3 |
C15—C16—C17 | 116.7 (3) | C326—C325—C324 | 120.7 (3) |
C15—C16—H16 | 121.7 | C326—C325—H325 | 119.6 |
C17—C16—H16 | 121.7 | C324—C325—H325 | 119.6 |
C12—C17—C16 | 122.8 (2) | C325—C326—C321 | 120.1 (2) |
C12—C17—S1 | 107.38 (17) | C325—C326—H326 | 120.0 |
C16—C17—S1 | 129.8 (2) | C321—C326—H326 | 120.0 |
O23—C21—N2 | 124.2 (2) | C412—C411—C416 | 118.3 (2) |
O23—C21—C22 | 123.7 (2) | C412—C411—P4 | 123.57 (17) |
N2—C21—C22 | 112.0 (2) | C416—C411—P4 | 118.10 (17) |
C27—C22—C23 | 120.2 (2) | C411—C412—C413 | 120.5 (2) |
C27—C22—C21 | 112.0 (2) | C411—C412—H412 | 119.8 |
C23—C22—C21 | 127.6 (2) | C413—C412—H412 | 119.8 |
C24—C23—C22 | 118.1 (3) | C414—C413—C412 | 120.4 (2) |
C24—C23—H23 | 120.9 | C414—C413—H413 | 119.8 |
C22—C23—H23 | 120.9 | C412—C413—H413 | 119.8 |
C23—C24—C25 | 120.6 (2) | C413—C414—C415 | 120.0 (2) |
C23—C24—H24 | 119.7 | C413—C414—H414 | 120.0 |
C25—C24—H24 | 119.7 | C415—C414—H414 | 120.0 |
C26—C25—C24 | 122.0 (2) | C414—C415—C416 | 119.9 (2) |
C26—C25—H25 | 119.0 | C414—C415—H415 | 120.1 |
C24—C25—H25 | 119.0 | C416—C415—H415 | 120.1 |
C25—C26—C27 | 116.6 (3) | C415—C416—C411 | 120.9 (2) |
C25—C26—H26 | 121.7 | C415—C416—H416 | 119.5 |
C27—C26—H26 | 121.7 | C411—C416—H416 | 119.5 |
C22—C27—C26 | 122.4 (2) | C422—C421—C426 | 119.3 (2) |
C22—C27—S2 | 107.56 (18) | C422—C421—P4 | 121.91 (17) |
C26—C27—S2 | 130.0 (2) | C426—C421—P4 | 118.69 (17) |
C116—C111—C112 | 118.3 (2) | C423—C422—C421 | 120.3 (2) |
C116—C111—P1 | 122.25 (17) | C423—C422—H422 | 119.8 |
C112—C111—P1 | 119.30 (18) | C421—C422—H422 | 119.8 |
C113—C112—C111 | 120.2 (2) | C424—C423—C422 | 120.1 (2) |
C113—C112—H112 | 119.9 | C424—C423—H423 | 120.0 |
C111—C112—H112 | 119.9 | C422—C423—H423 | 120.0 |
C114—C113—C112 | 120.8 (2) | C423—C424—C425 | 120.0 (2) |
C114—C113—H113 | 119.6 | C423—C424—H424 | 120.0 |
C112—C113—H113 | 119.6 | C425—C424—H424 | 120.0 |
C115—C114—C113 | 119.7 (2) | C426—C425—C424 | 120.0 (2) |
C115—C114—H114 | 120.2 | C426—C425—H425 | 120.0 |
C113—C114—H114 | 120.2 | C424—C425—H425 | 120.0 |
C114—C115—C116 | 120.0 (2) | C425—C426—C421 | 120.3 (2) |
C114—C115—H115 | 120.0 | C425—C426—H426 | 119.9 |
C116—C115—H115 | 120.0 | C421—C426—H426 | 119.9 |
C111—C116—C115 | 121.0 (2) | Cl2—C91—Cl1 | 111.29 (19) |
C111—C116—H116 | 119.5 | Cl2—C91—H91A | 109.4 |
C115—C116—H116 | 119.5 | Cl1—C91—H91A | 109.4 |
C122—C121—C126 | 119.0 (2) | Cl2—C91—H91B | 109.4 |
C122—C121—P1 | 122.46 (18) | Cl1—C91—H91B | 109.4 |
C126—C121—P1 | 118.38 (18) | H91A—C91—H91B | 108.0 |