The title compound, [PdCl2(C38H33NP2)]·C7H8, crystallizes with an accompanying toluene solvent molecule. Important geometrical parameters are Pd—P = 2.2556 (8) and 2.2749 (8) Å, Pd—Cl = 2.3521 (9) and 2.3338 (8) Å, P—Pd—P = 96.31 (3)°, and Cl—Pd—Cl = 89.59 (3)°.
Supporting information
CCDC reference: 252774
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.005 Å
- R factor = 0.041
- wR factor = 0.088
- Data-to-parameter ratio = 21.3
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.00 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for C50 - C64 .. 6.40 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Pd - Cl2 .. 6.08 su
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Pd - P2 .. 5.22 su
PLAT244_ALERT_4_C Low Solvent U(eq) as Compared to Neighbors for C02
PLAT331_ALERT_2_C Small Average Phenyl C-C Dist. C02 -C03 1.37 Ang.
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 21
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
7 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
5 ALERT type 2 Indicator that the structure model may be wrong or deficient
0 ALERT type 3 Indicator that the structure quality may be low
2 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART-NT (Bruker, 1998); cell refinement: SAINT-Plus (Bruker, 1998); data reduction: SAINT-Plus and XPREP (Bruker, 1998); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg & Berndt, 2001); software used to prepare material for publication: WinGX (Farrugia, 1999).
Crystal data top
C38H33Cl2NP2Pd·C7H8 | F(000) = 1712 |
Mr = 835.03 | Dx = 1.397 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2yn | Cell parameters from 1002 reflections |
a = 13.261 (3) Å | θ = 2.9–25.8° |
b = 21.510 (4) Å | µ = 0.72 mm−1 |
c = 13.978 (3) Å | T = 293 K |
β = 95.30 (3)° | Rectangular block, yellow |
V = 3970.0 (14) Å3 | 0.54 × 0.18 × 0.16 mm |
Z = 4 | |
Data collection top
Bruker SMART CCD 1K diffractometer | 6070 reflections with I > 2σ(I) |
Radiation source: fine-focus sealed tube | Rint = 0.047 |
ω scans | θmax = 28.3°, θmin = 1.7° |
Absorption correction: multi-scan (SADABS; Bruker, 1998) | h = −17→17 |
Tmin = 0.699, Tmax = 0.894 | k = −28→18 |
27177 measured reflections | l = −18→15 |
9803 independent reflections | |
Refinement top
Refinement on F2 | 0 restraints |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.041 | w = 1/[σ2(Fo2) + (0.036P)2] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.088 | (Δ/σ)max = 0.001 |
S = 0.98 | Δρmax = 0.37 e Å−3 |
9803 reflections | Δρmin = −0.59 e Å−3 |
461 parameters | |
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. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Pd | 0.267295 (15) | 0.254284 (9) | 0.126220 (14) | 0.03323 (7) | |
P1 | 0.15571 (5) | 0.31675 (3) | 0.04101 (5) | 0.03078 (16) | |
P2 | 0.26069 (5) | 0.17525 (3) | 0.01766 (5) | 0.03548 (17) | |
Cl1 | 0.37127 (6) | 0.18594 (4) | 0.22255 (6) | 0.0557 (2) | |
Cl2 | 0.28178 (6) | 0.32741 (4) | 0.25008 (5) | 0.0540 (2) | |
N | 0.17706 (16) | 0.32996 (9) | −0.07318 (14) | 0.0334 (5) | |
C46 | 0.1770 (2) | 0.17723 (13) | −0.09472 (19) | 0.0380 (7) | |
C22 | −0.0273 (2) | 0.25405 (13) | −0.0210 (2) | 0.0428 (7) | |
H22 | −0.012 | 0.2602 | −0.0839 | 0.051* | |
C31 | 0.1565 (2) | 0.40477 (12) | −0.20917 (19) | 0.0382 (7) | |
CN1 | 0.1049 (2) | 0.36818 (13) | −0.13536 (18) | 0.0390 (7) | |
HN1A | 0.0705 | 0.3968 | −0.0956 | 0.047* | |
HN1B | 0.0541 | 0.3412 | −0.1681 | 0.047* | |
C45 | 0.1141 (2) | 0.12739 (14) | −0.1236 (2) | 0.0494 (8) | |
H45 | 0.1115 | 0.0928 | −0.0839 | 0.059* | |
C21 | 0.03464 (19) | 0.27883 (12) | 0.05401 (19) | 0.0326 (6) | |
C25 | −0.0758 (3) | 0.23615 (16) | 0.1647 (2) | 0.0599 (9) | |
H25 | −0.0926 | 0.2309 | 0.2273 | 0.072* | |
CN2 | 0.2387 (2) | 0.28607 (12) | −0.12506 (18) | 0.0365 (6) | |
HN2A | 0.2984 | 0.2744 | −0.0835 | 0.044* | |
HN2B | 0.2611 | 0.3067 | −0.1811 | 0.044* | |
C11 | 0.1419 (2) | 0.39565 (12) | 0.08379 (18) | 0.0363 (6) | |
C41 | 0.1808 (2) | 0.22843 (13) | −0.15636 (19) | 0.0377 (7) | |
C26 | 0.0099 (2) | 0.26922 (14) | 0.1478 (2) | 0.0457 (7) | |
H26 | 0.0514 | 0.2852 | 0.1993 | 0.055* | |
C16 | 0.0513 (2) | 0.41974 (14) | 0.1075 (2) | 0.0485 (8) | |
H16 | −0.0059 | 0.3946 | 0.1047 | 0.058* | |
C51 | 0.2241 (2) | 0.10366 (13) | 0.0723 (2) | 0.0421 (7) | |
C42 | 0.1227 (2) | 0.22782 (15) | −0.2439 (2) | 0.0498 (8) | |
H42 | 0.1268 | 0.2612 | −0.2857 | 0.06* | |
C12 | 0.2257 (3) | 0.43441 (14) | 0.0878 (2) | 0.0504 (8) | |
H12 | 0.2873 | 0.4189 | 0.0716 | 0.06* | |
C61 | 0.3838 (2) | 0.16336 (13) | −0.0281 (2) | 0.0411 (7) | |
C56 | 0.2879 (3) | 0.05275 (14) | 0.0848 (2) | 0.0530 (8) | |
H56 | 0.3537 | 0.0554 | 0.0671 | 0.064* | |
C52 | 0.1270 (3) | 0.09906 (17) | 0.1022 (3) | 0.0704 (11) | |
H52 | 0.0836 | 0.1331 | 0.0967 | 0.085* | |
C62 | 0.3942 (3) | 0.12028 (17) | −0.0999 (2) | 0.0648 (10) | |
H62 | 0.3394 | 0.0958 | −0.1228 | 0.078* | |
C13 | 0.2188 (3) | 0.49565 (15) | 0.1156 (2) | 0.0671 (10) | |
H13 | 0.2756 | 0.5212 | 0.1183 | 0.081* | |
C23 | −0.1124 (2) | 0.21990 (16) | −0.0030 (2) | 0.0580 (9) | |
H23 | −0.1534 | 0.203 | −0.054 | 0.07* | |
C36 | 0.2434 (2) | 0.43794 (15) | −0.1854 (2) | 0.0563 (9) | |
H36 | 0.2704 | 0.4391 | −0.1216 | 0.068* | |
C35 | 0.2920 (3) | 0.46983 (17) | −0.2543 (3) | 0.0711 (11) | |
H35 | 0.3511 | 0.4919 | −0.2368 | 0.085* | |
C33 | 0.1637 (3) | 0.43692 (17) | −0.3729 (2) | 0.0727 (11) | |
H33 | 0.1353 | 0.437 | −0.4362 | 0.087* | |
C32 | 0.1163 (3) | 0.40479 (14) | −0.3037 (2) | 0.0550 (9) | |
H32 | 0.0568 | 0.3831 | −0.3212 | 0.066* | |
C44 | 0.0554 (2) | 0.12893 (16) | −0.2109 (2) | 0.0594 (9) | |
H44 | 0.0132 | 0.0956 | −0.2292 | 0.071* | |
C55 | 0.2550 (3) | −0.00199 (16) | 0.1232 (3) | 0.0741 (11) | |
H55 | 0.2983 | −0.036 | 0.1305 | 0.089* | |
C24 | −0.1366 (2) | 0.21087 (17) | 0.0896 (3) | 0.0651 (10) | |
H24 | −0.1936 | 0.1879 | 0.1013 | 0.078* | |
C14 | 0.1285 (4) | 0.51863 (16) | 0.1393 (2) | 0.0748 (12) | |
H14 | 0.1238 | 0.5599 | 0.1581 | 0.09* | |
C15 | 0.0453 (3) | 0.48154 (16) | 0.1355 (2) | 0.0679 (10) | |
H15 | −0.016 | 0.4976 | 0.1517 | 0.081* | |
C02 | 0.6808 (3) | 0.3810 (2) | 0.0153 (4) | 0.0835 (12) | |
C64 | 0.5663 (3) | 0.1509 (3) | −0.1071 (3) | 0.0982 (18) | |
H64 | 0.6279 | 0.1468 | −0.1333 | 0.118* | |
C43 | 0.0594 (3) | 0.17919 (16) | −0.2704 (2) | 0.0608 (9) | |
H43 | 0.0193 | 0.1804 | −0.3286 | 0.073* | |
C34 | 0.2519 (3) | 0.46846 (16) | −0.3486 (3) | 0.0711 (11) | |
H34 | 0.2847 | 0.4889 | −0.3956 | 0.085* | |
C54 | 0.1603 (4) | −0.0061 (2) | 0.1501 (3) | 0.0902 (14) | |
H54 | 0.1387 | −0.0432 | 0.1756 | 0.108* | |
C63 | 0.4871 (3) | 0.1137 (2) | −0.1378 (3) | 0.0901 (15) | |
H63 | 0.495 | 0.0837 | −0.1844 | 0.108* | |
C48 | 0.4654 (2) | 0.20058 (16) | 0.0021 (2) | 0.0591 (9) | |
H48 | 0.4594 | 0.2301 | 0.0498 | 0.071* | |
C05 | 0.5251 (5) | 0.3759 (3) | −0.1290 (4) | 0.126 (2) | |
H05 | 0.472 | 0.3739 | −0.1772 | 0.151* | |
C50 | 0.5555 (3) | 0.1940 (2) | −0.0382 (3) | 0.0818 (13) | |
H50 | 0.6099 | 0.2196 | −0.0178 | 0.098* | |
C04 | 0.6134 (6) | 0.3464 (2) | −0.1403 (4) | 0.1197 (19) | |
H04 | 0.6207 | 0.3247 | −0.1967 | 0.144* | |
C07 | 0.5915 (4) | 0.4112 (2) | 0.0238 (3) | 0.0972 (15) | |
H07 | 0.5835 | 0.4341 | 0.079 | 0.117* | |
C53 | 0.0954 (3) | 0.0434 (2) | 0.1404 (3) | 0.0921 (14) | |
H53 | 0.0302 | 0.0398 | 0.1592 | 0.11* | |
C03 | 0.6917 (4) | 0.3482 (2) | −0.0701 (5) | 0.1021 (15) | |
H03 | 0.7521 | 0.3279 | −0.0786 | 0.123* | |
C06 | 0.5139 (4) | 0.4084 (3) | −0.0474 (4) | 0.1144 (17) | |
H06 | 0.4532 | 0.4287 | −0.04 | 0.137* | |
C01 | 0.7670 (3) | 0.3861 (2) | 0.0922 (4) | 0.1282 (19) | |
H01A | 0.7967 | 0.4267 | 0.0901 | 0.192* | |
H01B | 0.8171 | 0.3552 | 0.0818 | 0.192* | |
H01C | 0.7424 | 0.3797 | 0.1539 | 0.192* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Pd | 0.02933 (10) | 0.03490 (13) | 0.03490 (12) | 0.00409 (10) | −0.00003 (8) | 0.00107 (10) |
P1 | 0.0298 (4) | 0.0294 (4) | 0.0332 (4) | 0.0024 (3) | 0.0033 (3) | 0.0004 (3) |
P2 | 0.0343 (4) | 0.0316 (4) | 0.0410 (4) | 0.0051 (3) | 0.0055 (3) | 0.0025 (3) |
Cl1 | 0.0531 (5) | 0.0522 (5) | 0.0581 (5) | 0.0123 (4) | −0.0157 (4) | 0.0070 (4) |
Cl2 | 0.0589 (5) | 0.0587 (5) | 0.0423 (4) | 0.0116 (4) | −0.0070 (4) | −0.0108 (4) |
N | 0.0335 (12) | 0.0315 (12) | 0.0355 (12) | 0.0058 (10) | 0.0044 (10) | 0.0037 (10) |
C46 | 0.0379 (16) | 0.0361 (16) | 0.0401 (16) | 0.0061 (13) | 0.0042 (13) | −0.0064 (13) |
C22 | 0.0389 (15) | 0.0458 (18) | 0.0442 (16) | 0.0006 (15) | 0.0061 (13) | 0.0024 (15) |
C31 | 0.0463 (17) | 0.0306 (15) | 0.0372 (16) | 0.0060 (13) | 0.0011 (13) | 0.0044 (13) |
CN1 | 0.0368 (16) | 0.0409 (16) | 0.0388 (16) | 0.0064 (14) | 0.0001 (13) | 0.0032 (13) |
C45 | 0.0492 (19) | 0.0392 (17) | 0.059 (2) | 0.0046 (15) | 0.0022 (16) | −0.0023 (15) |
C21 | 0.0301 (14) | 0.0306 (14) | 0.0373 (16) | 0.0039 (12) | 0.0032 (12) | 0.0039 (12) |
C25 | 0.053 (2) | 0.077 (3) | 0.053 (2) | −0.0042 (19) | 0.0176 (17) | 0.0144 (18) |
CN2 | 0.0378 (15) | 0.0372 (15) | 0.0353 (15) | 0.0072 (13) | 0.0085 (12) | 0.0047 (13) |
C11 | 0.0482 (17) | 0.0306 (15) | 0.0301 (15) | 0.0036 (14) | 0.0035 (13) | 0.0016 (12) |
C41 | 0.0406 (16) | 0.0383 (16) | 0.0344 (16) | 0.0101 (13) | 0.0051 (13) | −0.0038 (13) |
C26 | 0.0402 (16) | 0.0535 (19) | 0.0436 (17) | 0.0006 (14) | 0.0049 (14) | 0.0035 (14) |
C16 | 0.0560 (19) | 0.0389 (17) | 0.0513 (19) | 0.0102 (16) | 0.0093 (16) | −0.0003 (15) |
C51 | 0.0492 (18) | 0.0365 (17) | 0.0413 (17) | −0.0003 (14) | 0.0078 (14) | 0.0016 (13) |
C42 | 0.059 (2) | 0.0454 (18) | 0.0448 (18) | 0.0083 (16) | 0.0039 (16) | −0.0040 (15) |
C12 | 0.062 (2) | 0.0433 (19) | 0.0458 (18) | −0.0047 (17) | 0.0039 (16) | −0.0036 (15) |
C61 | 0.0389 (16) | 0.0416 (17) | 0.0442 (17) | 0.0134 (14) | 0.0119 (14) | 0.0072 (14) |
C56 | 0.067 (2) | 0.0406 (18) | 0.0507 (19) | 0.0049 (17) | 0.0036 (16) | 0.0064 (15) |
C52 | 0.073 (3) | 0.057 (2) | 0.086 (3) | −0.002 (2) | 0.033 (2) | 0.006 (2) |
C62 | 0.059 (2) | 0.081 (3) | 0.056 (2) | 0.019 (2) | 0.0151 (18) | −0.0012 (19) |
C13 | 0.093 (3) | 0.041 (2) | 0.066 (2) | −0.015 (2) | 0.005 (2) | −0.0025 (18) |
C23 | 0.0427 (19) | 0.066 (2) | 0.064 (2) | −0.0121 (17) | −0.0009 (16) | −0.0043 (18) |
C36 | 0.065 (2) | 0.055 (2) | 0.0463 (19) | −0.0123 (18) | −0.0060 (16) | 0.0090 (16) |
C35 | 0.072 (2) | 0.068 (2) | 0.073 (3) | −0.025 (2) | 0.002 (2) | 0.022 (2) |
C33 | 0.106 (3) | 0.067 (2) | 0.043 (2) | −0.018 (2) | −0.006 (2) | 0.0159 (18) |
C32 | 0.068 (2) | 0.051 (2) | 0.0438 (19) | −0.0140 (17) | −0.0079 (16) | 0.0086 (16) |
C44 | 0.054 (2) | 0.049 (2) | 0.072 (2) | −0.0010 (17) | −0.0120 (18) | −0.0146 (19) |
C55 | 0.108 (3) | 0.042 (2) | 0.071 (3) | 0.008 (2) | 0.004 (2) | 0.0131 (19) |
C24 | 0.044 (2) | 0.070 (2) | 0.083 (3) | −0.0174 (18) | 0.0145 (19) | 0.008 (2) |
C14 | 0.128 (4) | 0.0323 (19) | 0.064 (2) | 0.006 (2) | 0.011 (2) | −0.0081 (17) |
C15 | 0.093 (3) | 0.046 (2) | 0.067 (2) | 0.026 (2) | 0.020 (2) | −0.0008 (18) |
C02 | 0.068 (3) | 0.069 (3) | 0.113 (4) | −0.006 (2) | 0.008 (3) | 0.029 (3) |
C64 | 0.068 (3) | 0.137 (5) | 0.097 (4) | 0.046 (3) | 0.050 (3) | 0.070 (3) |
C43 | 0.063 (2) | 0.061 (2) | 0.055 (2) | 0.0101 (19) | −0.0157 (17) | −0.0110 (18) |
C34 | 0.099 (3) | 0.058 (2) | 0.058 (2) | −0.015 (2) | 0.017 (2) | 0.0181 (19) |
C54 | 0.131 (4) | 0.058 (3) | 0.084 (3) | −0.021 (3) | 0.020 (3) | 0.018 (2) |
C63 | 0.089 (3) | 0.123 (4) | 0.062 (3) | 0.049 (3) | 0.031 (3) | 0.004 (2) |
C48 | 0.0433 (19) | 0.053 (2) | 0.083 (3) | 0.0066 (17) | 0.0129 (18) | 0.0128 (18) |
C05 | 0.118 (5) | 0.113 (5) | 0.141 (6) | −0.003 (4) | −0.021 (4) | 0.008 (4) |
C50 | 0.048 (2) | 0.085 (3) | 0.117 (4) | 0.009 (2) | 0.028 (2) | 0.038 (3) |
C04 | 0.162 (6) | 0.078 (4) | 0.117 (5) | −0.007 (4) | 0.000 (4) | −0.001 (3) |
C07 | 0.079 (3) | 0.125 (4) | 0.089 (3) | 0.018 (3) | 0.015 (3) | 0.025 (3) |
C53 | 0.095 (3) | 0.080 (3) | 0.108 (3) | −0.022 (3) | 0.043 (3) | 0.019 (3) |
C03 | 0.105 (4) | 0.055 (3) | 0.150 (5) | −0.001 (3) | 0.032 (4) | 0.012 (3) |
C06 | 0.086 (4) | 0.139 (5) | 0.117 (4) | 0.014 (3) | 0.003 (3) | 0.010 (4) |
C01 | 0.080 (3) | 0.121 (4) | 0.177 (5) | 0.000 (3) | −0.024 (3) | 0.022 (4) |
Geometric parameters (Å, º) top
Pd—P1 | 2.2556 (8) | C62—C63 | 1.393 (5) |
Pd—P2 | 2.2749 (8) | C62—H62 | 0.9300 |
Pd—Cl2 | 2.3338 (8) | C13—C14 | 1.365 (5) |
Pd—Cl1 | 2.3521 (9) | C13—H13 | 0.9300 |
P1—N | 1.671 (2) | C23—C24 | 1.376 (4) |
P1—C11 | 1.814 (3) | C23—H23 | 0.9300 |
P1—C21 | 1.825 (3) | C36—C35 | 1.389 (4) |
P2—C51 | 1.805 (3) | C36—H36 | 0.9300 |
P2—C61 | 1.826 (3) | C35—C34 | 1.375 (4) |
P2—C46 | 1.838 (3) | C35—H35 | 0.9300 |
N—CN1 | 1.481 (3) | C33—C34 | 1.368 (5) |
N—CN2 | 1.481 (3) | C33—C32 | 1.386 (4) |
C46—C45 | 1.395 (4) | C33—H33 | 0.9300 |
C46—C41 | 1.402 (4) | C32—H32 | 0.9300 |
C22—C21 | 1.378 (4) | C44—C43 | 1.368 (4) |
C22—C23 | 1.389 (4) | C44—H44 | 0.9300 |
C22—H22 | 0.9300 | C55—C54 | 1.346 (5) |
C31—C36 | 1.370 (4) | C55—H55 | 0.9300 |
C31—C32 | 1.378 (4) | C24—H24 | 0.9300 |
C31—CN1 | 1.511 (4) | C14—C15 | 1.359 (5) |
CN1—HN1A | 0.9700 | C14—H14 | 0.9300 |
CN1—HN1B | 0.9700 | C15—H15 | 0.9300 |
C45—C44 | 1.386 (4) | C02—C07 | 1.365 (5) |
C45—H45 | 0.9300 | C02—C03 | 1.404 (6) |
C21—C26 | 1.396 (4) | C02—C01 | 1.499 (6) |
C25—C24 | 1.375 (5) | C64—C50 | 1.354 (6) |
C25—C26 | 1.379 (4) | C64—C63 | 1.358 (6) |
C25—H25 | 0.9300 | C64—H64 | 0.9300 |
CN2—C41 | 1.502 (4) | C43—H43 | 0.9300 |
CN2—HN2A | 0.9700 | C34—H34 | 0.9300 |
CN2—HN2B | 0.9700 | C54—C53 | 1.367 (6) |
C11—C16 | 1.376 (4) | C54—H54 | 0.9300 |
C11—C12 | 1.386 (4) | C63—H63 | 0.9300 |
C41—C42 | 1.384 (4) | C48—C50 | 1.375 (4) |
C26—H26 | 0.9300 | C48—H48 | 0.9300 |
C16—C15 | 1.390 (4) | C05—C04 | 1.353 (7) |
C16—H16 | 0.9300 | C05—C06 | 1.357 (6) |
C51—C56 | 1.385 (4) | C05—H05 | 0.9300 |
C51—C52 | 1.393 (4) | C50—H50 | 0.9300 |
C42—C43 | 1.371 (4) | C04—C03 | 1.362 (7) |
C42—H42 | 0.9300 | C04—H04 | 0.9300 |
C12—C13 | 1.379 (4) | C07—C06 | 1.366 (6) |
C12—H12 | 0.9300 | C07—H07 | 0.9300 |
C61—C48 | 1.380 (4) | C53—H53 | 0.9300 |
C61—C62 | 1.382 (4) | C03—H03 | 0.9300 |
C56—C55 | 1.381 (4) | C06—H06 | 0.9300 |
C56—H56 | 0.9300 | C01—H01A | 0.9600 |
C52—C53 | 1.392 (5) | C01—H01B | 0.9600 |
C52—H52 | 0.9300 | C01—H01C | 0.9600 |
| | | |
P1—Pd—P2 | 96.31 (3) | C63—C62—H62 | 120.2 |
P1—Pd—Cl2 | 89.73 (3) | C14—C13—C12 | 119.8 (4) |
P2—Pd—Cl2 | 173.65 (3) | C14—C13—H13 | 120.1 |
P1—Pd—Cl1 | 174.78 (3) | C12—C13—H13 | 120.1 |
P2—Pd—Cl1 | 84.21 (3) | C24—C23—C22 | 120.6 (3) |
Cl2—Pd—Cl1 | 89.59 (3) | C24—C23—H23 | 119.7 |
N—P1—C11 | 100.78 (11) | C22—C23—H23 | 119.7 |
N—P1—C21 | 113.55 (12) | C31—C36—C35 | 121.5 (3) |
C11—P1—C21 | 105.57 (12) | C31—C36—H36 | 119.2 |
N—P1—Pd | 116.42 (8) | C35—C36—H36 | 119.2 |
C11—P1—Pd | 117.68 (9) | C34—C35—C36 | 119.4 (3) |
C21—P1—Pd | 102.80 (9) | C34—C35—H35 | 120.3 |
C51—P2—C61 | 108.22 (13) | C36—C35—H35 | 120.3 |
C51—P2—C46 | 102.53 (13) | C34—C33—C32 | 120.5 (3) |
C61—P2—C46 | 101.10 (13) | C34—C33—H33 | 119.8 |
C51—P2—Pd | 110.51 (9) | C32—C33—H33 | 119.8 |
C61—P2—Pd | 110.97 (10) | C31—C32—C33 | 120.6 (3) |
C46—P2—Pd | 122.40 (9) | C31—C32—H32 | 119.7 |
CN1—N—CN2 | 115.0 (2) | C33—C32—H32 | 119.7 |
CN1—N—P1 | 119.84 (16) | C43—C44—C45 | 120.3 (3) |
CN2—N—P1 | 120.59 (17) | C43—C44—H44 | 119.8 |
C45—C46—C41 | 118.7 (3) | C45—C44—H44 | 119.8 |
C45—C46—P2 | 121.8 (2) | C54—C55—C56 | 120.0 (4) |
C41—C46—P2 | 119.4 (2) | C54—C55—H55 | 120 |
C21—C22—C23 | 120.3 (3) | C56—C55—H55 | 120 |
C21—C22—H22 | 119.9 | C25—C24—C23 | 119.4 (3) |
C23—C22—H22 | 119.9 | C25—C24—H24 | 120.3 |
C36—C31—C32 | 118.3 (3) | C23—C24—H24 | 120.3 |
C36—C31—CN1 | 122.0 (3) | C15—C14—C13 | 120.4 (3) |
C32—C31—CN1 | 119.7 (3) | C15—C14—H14 | 119.8 |
N—CN1—C31 | 112.4 (2) | C13—C14—H14 | 119.8 |
N—CN1—HN1A | 109.1 | C14—C15—C16 | 120.3 (3) |
C31—CN1—HN1A | 109.1 | C14—C15—H15 | 119.9 |
N—CN1—HN1B | 109.1 | C16—C15—H15 | 119.9 |
C31—CN1—HN1B | 109.1 | C07—C02—C03 | 118.1 (5) |
HN1A—CN1—HN1B | 107.9 | C07—C02—C01 | 120.8 (5) |
C44—C45—C46 | 120.6 (3) | C03—C02—C01 | 121.0 (5) |
C44—C45—H45 | 119.7 | C50—C64—C63 | 119.9 (4) |
C46—C45—H45 | 119.7 | C50—C64—H64 | 120 |
C22—C21—C26 | 118.8 (3) | C63—C64—H64 | 120 |
C22—C21—P1 | 124.4 (2) | C44—C43—C42 | 119.7 (3) |
C26—C21—P1 | 116.4 (2) | C44—C43—H43 | 120.2 |
C24—C25—C26 | 120.5 (3) | C42—C43—H43 | 120.2 |
C24—C25—H25 | 119.7 | C33—C34—C35 | 119.6 (3) |
C26—C25—H25 | 119.7 | C33—C34—H34 | 120.2 |
N—CN2—C41 | 112.2 (2) | C35—C34—H34 | 120.2 |
N—CN2—HN2A | 109.2 | C55—C54—C53 | 121.1 (4) |
C41—CN2—HN2A | 109.2 | C55—C54—H54 | 119.5 |
N—CN2—HN2B | 109.2 | C53—C54—H54 | 119.5 |
C41—CN2—HN2B | 109.2 | C64—C63—C62 | 120.4 (4) |
HN2A—CN2—HN2B | 107.9 | C64—C63—H63 | 119.8 |
C16—C11—C12 | 118.5 (3) | C62—C63—H63 | 119.8 |
C16—C11—P1 | 123.3 (2) | C50—C48—C61 | 120.1 (4) |
C12—C11—P1 | 118.1 (2) | C50—C48—H48 | 119.9 |
C42—C41—C46 | 119.2 (3) | C61—C48—H48 | 119.9 |
C42—C41—CN2 | 119.5 (3) | C04—C05—C06 | 120.2 (6) |
C46—C41—CN2 | 121.0 (2) | C04—C05—H05 | 119.9 |
C25—C26—C21 | 120.4 (3) | C06—C05—H05 | 119.9 |
C25—C26—H26 | 119.8 | C64—C50—C48 | 121.0 (4) |
C21—C26—H26 | 119.8 | C64—C50—H50 | 119.5 |
C11—C16—C15 | 120.2 (3) | C48—C50—H50 | 119.5 |
C11—C16—H16 | 119.9 | C05—C04—C03 | 120.8 (6) |
C15—C16—H16 | 119.9 | C05—C04—H04 | 119.6 |
C56—C51—C52 | 118.5 (3) | C03—C04—H04 | 119.6 |
C56—C51—P2 | 122.9 (2) | C02—C07—C06 | 121.1 (5) |
C52—C51—P2 | 118.6 (2) | C02—C07—H07 | 119.4 |
C43—C42—C41 | 121.6 (3) | C06—C07—H07 | 119.4 |
C43—C42—H42 | 119.2 | C54—C53—C52 | 119.9 (4) |
C41—C42—H42 | 119.2 | C54—C53—H53 | 120 |
C13—C12—C11 | 120.8 (3) | C52—C53—H53 | 120 |
C13—C12—H12 | 119.6 | C04—C03—C02 | 119.7 (5) |
C11—C12—H12 | 119.6 | C04—C03—H03 | 120.2 |
C48—C61—C62 | 118.9 (3) | C02—C03—H03 | 120.2 |
C48—C61—P2 | 120.8 (2) | C05—C06—C07 | 120.1 (6) |
C62—C61—P2 | 120.0 (2) | C05—C06—H06 | 120 |
C55—C56—C51 | 120.8 (3) | C07—C06—H06 | 120 |
C55—C56—H56 | 119.6 | C02—C01—H01A | 109.5 |
C51—C56—H56 | 119.6 | C02—C01—H01B | 109.5 |
C53—C52—C51 | 119.7 (4) | H01A—C01—H01B | 109.5 |
C53—C52—H52 | 120.1 | C02—C01—H01C | 109.5 |
C51—C52—H52 | 120.1 | H01A—C01—H01C | 109.5 |
C61—C62—C63 | 119.7 (4) | H01B—C01—H01C | 109.5 |
C61—C62—H62 | 120.2 | | |
| | | |
Cl2—Pd—P1—C11 | 11.15 (10) | Cl1—Pd—P2—C46 | 172.76 (11) |
Cl2—Pd—P1—C21 | −104.32 (9) | P2—C46—C41—CN2 | −10.3 (3) |
Cl2—Pd—P1—N | 130.91 (9) | P1—N—CN2—C41 | 76.8 (3) |
Cl1—Pd—P2—C51 | 51.98 (11) | C46—C41—CN2—N | −86.6 (3) |
Cl1—Pd—P2—C61 | −68.08 (10) | | |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
CN1—HN1B···Cl1i | 0.97 | 2.81 | 3.709 (3) | 155 |
C64—H64···Cl2ii | 0.93 | 2.78 | 3.664 (4) | 159 |
Symmetry codes: (i) x−1/2, −y+1/2, z−1/2; (ii) x+1/2, −y+1/2, z−1/2. |