Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802009558/ob6134sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536802009558/ob6134Isup2.hkl |
CCDC reference: 189860
Key indicators
- Single-crystal X-ray study
- T = 294 K
- Mean (C-C) = 0.009 Å
- R factor = 0.068
- wR factor = 0.155
- Data-to-parameter ratio = 19.3
checkCIF results
No syntax errors found ADDSYM reports no extra symmetry
Alert Level C:
PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 66 CL2 -PD2 -P2 -C33 -160.30 0.40 2.656 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 69 CL2 -PD2 -P2 -C27 -42.70 0.40 2.656 1.555 1.555 1.555 PLAT_710 Alert C Delete 1-2-3 or 2-3-4 (CIF) Linear Torsion Angle # 72 CL2 -PD2 -P2 -C20 75.90 0.40 2.656 1.555 1.555 1.555 PLAT_731 Alert C Bond Calc 1.370(11), Rep 1.368(5) .... 2.20 s.u-Ratio C14 -C19 1.555 1.555 PLAT_731 Alert C Bond Calc 1.373(15), Rep 1.372(6) .... 2.50 s.u-Ratio C16 -C17 1.555 1.555 PLAT_731 Alert C Bond Calc 1.366(13), Rep 1.366(6) .... 2.17 s.u-Ratio C17 -C18 1.555 1.555 General Notes
REFLT_03 From the CIF: _diffrn_reflns_theta_max 27.51 From the CIF: _reflns_number_total 6304 Count of symmetry unique reflns 4564 Completeness (_total/calc) 138.12% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1740 Fraction of Friedel pairs measured 0.381 Are heavy atom types Z>Si present yes WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure
0 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
6 Alert Level C = Please check
Data collection: SMART (Bruker, 1995); cell refinement: SMART; data reduction: SHELXTL-NT (Bruker, 1995); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL-NT; software used to prepare material for publication: SHELXTL-NT.
[PdCl2(C38H34N2O4P2)] | F(000) = 1672 |
Mr = 821.91 | Dx = 1.439 Mg m−3 |
Monoclinic, C2 | Mo Kα radiation, λ = 0.71073 Å |
a = 19.551 (3) Å | Cell parameters from 7972 reflections |
b = 12.1135 (19) Å | θ = 1–27.5° |
c = 18.410 (3) Å | µ = 0.76 mm−1 |
β = 119.529 (3)° | T = 294 K |
V = 3793.7 (10) Å3 | Plate, red |
Z = 4 | 0.28 × 0.24 × 0.22 mm |
Siemens CCD area-detector diffractometer | 6304 independent reflections |
Radiation source: fine-focus sealed tube | 5366 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.031 |
φ and ω scans | θmax = 27.5°, θmin = 2.1° |
Absorption correction: empirical (using intensity measurements) (SADABS; Sheldrick, 1996) | h = −25→24 |
Tmin = 0.816, Tmax = 0.851 | k = −15→9 |
12943 measured reflections | l = −23→23 |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.068 | H-atom parameters constrained |
wR(F2) = 0.155 | w = 1/[σ2(Fo2) + (0.05P)2] where P = (Fo2 + 2Fc2)/3 |
S = 1.13 | (Δ/σ)max < 0.001 |
8354 reflections | Δρmax = 0.64 e Å−3 |
433 parameters | Δρmin = −0.35 e Å−3 |
1 restraint | Absolute structure: (Flack, 1983), 1740 Friedel pairs |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.01 (10) |
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 | 0.0000 | 0.33049 (4) | 0.0000 | 0.03876 (13) | |
Cl1 | 0.06969 (10) | 0.19553 (13) | −0.02810 (11) | 0.0839 (5) | |
P1 | −0.03788 (6) | 0.45652 (10) | 0.06288 (6) | 0.0373 (3) | |
O1 | 0.17941 (18) | 0.6860 (3) | 0.29516 (18) | 0.0648 (10) | |
O2 | 0.08494 (19) | 0.8132 (3) | 0.02641 (18) | 0.0624 (9) | |
N1 | 0.1330 (2) | 0.7517 (3) | 0.1615 (2) | 0.0479 (10) | |
C1 | 0.0282 (2) | 0.5746 (4) | 0.1016 (2) | 0.0377 (10) | |
C2 | 0.0811 (2) | 0.5864 (4) | 0.1866 (2) | 0.0440 (11) | |
H2A | 0.0829 | 0.5350 | 0.2250 | 0.053* | |
C3 | 0.1307 (2) | 0.6766 (4) | 0.2122 (2) | 0.0444 (11) | |
C4 | 0.0830 (3) | 0.7389 (4) | 0.0799 (3) | 0.0456 (11) | |
C5 | 0.0287 (2) | 0.6533 (4) | 0.0463 (2) | 0.0405 (10) | |
C6 | 0.2256 (3) | 0.7853 (6) | 0.3248 (3) | 0.087 (2) | |
H6A | 0.2524 | 0.7865 | 0.3847 | 0.131* | |
H6B | 0.1918 | 0.8485 | 0.3034 | 0.131* | |
H6C | 0.2635 | 0.7871 | 0.3060 | 0.131* | |
C7 | 0.1369 (4) | 0.9066 (6) | 0.0600 (5) | 0.114 (3) | |
H7A | 0.1340 | 0.9502 | 0.0150 | 0.171* | |
H7B | 0.1898 | 0.8811 | 0.0945 | 0.171* | |
H7C | 0.1214 | 0.9508 | 0.0927 | 0.171* | |
C8 | −0.1353 (2) | 0.5162 (4) | 0.0059 (3) | 0.0464 (12) | |
C9 | −0.1916 (3) | 0.4656 (5) | −0.0656 (3) | 0.0735 (17) | |
H9A | −0.1791 | 0.4024 | −0.0854 | 0.088* | |
C10 | −0.2670 (3) | 0.5087 (7) | −0.1082 (4) | 0.0934 (16) | |
H10A | −0.3052 | 0.4736 | −0.1560 | 0.112* | |
C11 | −0.2851 (4) | 0.6004 (7) | −0.0811 (4) | 0.0887 (16) | |
H11A | −0.3356 | 0.6294 | −0.1107 | 0.106* | |
C12 | −0.2312 (4) | 0.6510 (6) | −0.0118 (4) | 0.0800 (18) | |
H12A | −0.2449 | 0.7141 | 0.0068 | 0.096* | |
C13 | −0.1554 (3) | 0.6106 (5) | 0.0325 (3) | 0.0644 (15) | |
H13A | −0.1181 | 0.6472 | 0.0800 | 0.077* | |
C14 | −0.0297 (3) | 0.3935 (4) | 0.1570 (3) | 0.0540 (13) | |
C15 | 0.0369 (3) | 0.3337 (5) | 0.2085 (3) | 0.0816 (18) | |
H15A | 0.0749 | 0.3233 | 0.1927 | 0.098* | |
C16 | 0.0488 (5) | 0.2888 (6) | 0.2831 (4) | 0.130 (4) | |
H16A | 0.0951 | 0.2523 | 0.3195 | 0.157* | |
C17 | −0.0117 (5) | 0.3012 (7) | 0.3001 (5) | 0.115 (3) | |
H17A | −0.0053 | 0.2711 | 0.3495 | 0.138* | |
C18 | −0.0807 (5) | 0.3546 (6) | 0.2495 (4) | 0.112 (2) | |
H18A | −0.1207 | 0.3591 | 0.2629 | 0.134* | |
C19 | −0.0881 (4) | 0.4019 (6) | 0.1774 (4) | 0.099 (2) | |
H19A | −0.1338 | 0.4403 | 0.1420 | 0.118* | |
Pd2 | 0.5000 | −0.00810 (3) | 0.5000 | 0.03204 (12) | |
Cl2 | 0.40637 (6) | −0.14603 (10) | 0.46162 (8) | 0.0600 (3) | |
P2 | 0.40733 (6) | 0.12048 (10) | 0.47772 (7) | 0.0339 (3) | |
O3 | 0.5687 (2) | 0.4785 (3) | 0.5845 (2) | 0.0671 (10) | |
O4 | 0.4656 (2) | 0.3371 (4) | 0.7413 (2) | 0.0865 (13) | |
N2 | 0.5166 (2) | 0.4106 (3) | 0.6634 (3) | 0.0565 (11) | |
C20 | 0.4471 (2) | 0.2403 (4) | 0.5477 (2) | 0.0363 (9) | |
C21 | 0.4925 (2) | 0.3191 (4) | 0.5365 (3) | 0.0417 (10) | |
C22 | 0.5246 (3) | 0.4027 (4) | 0.5953 (3) | 0.0515 (12) | |
C23 | 0.4745 (3) | 0.3340 (5) | 0.6733 (3) | 0.0581 (12) | |
C24 | 0.4384 (3) | 0.2479 (4) | 0.6179 (3) | 0.0486 (11) | |
H24A | 0.4087 | 0.1959 | 0.6276 | 0.058* | |
C25 | 0.5946 (5) | 0.5728 (7) | 0.6372 (6) | 0.133 (3) | |
H25A | 0.6435 | 0.5983 | 0.6429 | 0.200* | |
H25B | 0.6018 | 0.5536 | 0.6912 | 0.200* | |
H25C | 0.5559 | 0.6302 | 0.6132 | 0.200* | |
C26 | 0.5021 (5) | 0.4223 (8) | 0.7998 (5) | 0.136 (4) | |
H26A | 0.4906 | 0.4139 | 0.8445 | 0.204* | |
H26B | 0.4828 | 0.4923 | 0.7731 | 0.204* | |
H26C | 0.5579 | 0.4189 | 0.8217 | 0.204* | |
C27 | 0.3274 (2) | 0.0716 (4) | 0.4946 (3) | 0.0419 (10) | |
C28 | 0.3436 (2) | 0.0060 (4) | 0.5616 (3) | 0.0518 (12) | |
H28A | 0.3952 | −0.0151 | 0.5979 | 0.062* | |
C29 | 0.2837 (3) | −0.0293 (5) | 0.5759 (3) | 0.0640 (14) | |
H29A | 0.2951 | −0.0731 | 0.6220 | 0.077* | |
C30 | 0.2082 (3) | 0.0007 (5) | 0.5219 (4) | 0.0748 (14) | |
H30A | 0.1678 | −0.0215 | 0.5315 | 0.090* | |
C31 | 0.1924 (4) | 0.0612 (7) | 0.4560 (6) | 0.123 (3) | |
H31A | 0.1403 | 0.0795 | 0.4190 | 0.148* | |
C32 | 0.2510 (3) | 0.0990 (6) | 0.4397 (4) | 0.088 (2) | |
H32A | 0.2384 | 0.1417 | 0.3928 | 0.106* | |
C33 | 0.3559 (2) | 0.1692 (4) | 0.3705 (3) | 0.0448 (11) | |
C34 | 0.3509 (4) | 0.0990 (7) | 0.3101 (3) | 0.108 (2) | |
H34A | 0.3790 | 0.0331 | 0.3253 | 0.129* | |
C35 | 0.3047 (5) | 0.1245 (8) | 0.2271 (5) | 0.140 (3) | |
H35A | 0.3031 | 0.0782 | 0.1860 | 0.168* | |
C36 | 0.2595 (4) | 0.2228 (8) | 0.2052 (4) | 0.126 (3) | |
H36A | 0.2240 | 0.2379 | 0.1496 | 0.151* | |
C37 | 0.2682 (3) | 0.2943 (5) | 0.2651 (3) | 0.0742 (17) | |
H37A | 0.2422 | 0.3619 | 0.2505 | 0.089* | |
C38 | 0.3146 (3) | 0.2682 (4) | 0.3468 (3) | 0.0505 (12) | |
H38A | 0.3188 | 0.3172 | 0.3877 | 0.061* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Pd1 | 0.0404 (3) | 0.0344 (3) | 0.0483 (3) | 0.000 | 0.0270 (2) | 0.000 |
Cl1 | 0.1217 (13) | 0.0572 (10) | 0.1172 (12) | 0.0419 (10) | 0.0930 (11) | 0.0284 (10) |
P1 | 0.0383 (5) | 0.0389 (7) | 0.0368 (5) | −0.0051 (5) | 0.0201 (5) | −0.0047 (5) |
O1 | 0.0548 (19) | 0.082 (3) | 0.0391 (16) | −0.0184 (19) | 0.0085 (14) | −0.0111 (19) |
O2 | 0.076 (2) | 0.052 (2) | 0.0520 (19) | −0.0232 (19) | 0.0265 (17) | 0.0040 (19) |
N1 | 0.049 (2) | 0.045 (2) | 0.048 (2) | −0.0108 (19) | 0.0226 (18) | −0.011 (2) |
C1 | 0.042 (2) | 0.038 (3) | 0.033 (2) | −0.0039 (19) | 0.0189 (18) | −0.003 (2) |
C2 | 0.045 (2) | 0.048 (3) | 0.035 (2) | −0.005 (2) | 0.0173 (19) | 0.001 (2) |
C3 | 0.037 (2) | 0.057 (3) | 0.033 (2) | −0.005 (2) | 0.0128 (18) | −0.003 (2) |
C4 | 0.049 (3) | 0.041 (3) | 0.046 (3) | −0.012 (2) | 0.024 (2) | −0.006 (2) |
C5 | 0.045 (2) | 0.040 (3) | 0.036 (2) | 0.000 (2) | 0.0192 (19) | −0.005 (2) |
C6 | 0.065 (3) | 0.115 (6) | 0.058 (3) | −0.047 (4) | 0.011 (3) | −0.034 (4) |
C7 | 0.163 (7) | 0.080 (5) | 0.096 (5) | −0.062 (5) | 0.061 (5) | −0.014 (4) |
C8 | 0.042 (2) | 0.055 (3) | 0.048 (2) | 0.003 (2) | 0.026 (2) | −0.005 (2) |
C9 | 0.059 (5) | 0.081 (5) | 0.070 (3) | 0.004 (3) | 0.024 (2) | −0.029 (3) |
C10 | 0.044 (3) | 0.116 (4) | 0.091 (4) | 0.014 (4) | 0.011 (3) | −0.024 (5) |
C11 | 0.061 (4) | 0.103 (4) | 0.101 (5) | 0.029 (4) | 0.039 (4) | 0.010 (5) |
C12 | 0.071 (4) | 0.084 (5) | 0.102 (4) | 0.024 (4) | 0.056 (4) | 0.000 (4) |
C13 | 0.068 (3) | 0.064 (4) | 0.075 (3) | 0.002 (3) | 0.045 (3) | −0.010 (3) |
C14 | 0.079 (3) | 0.043 (3) | 0.045 (3) | −0.022 (3) | 0.034 (3) | −0.008 (2) |
C15 | 0.085 (4) | 0.077 (4) | 0.055 (3) | −0.024 (4) | 0.013 (3) | 0.020 (4) |
C16 | 0.143 (7) | 0.100 (6) | 0.073 (4) | −0.067 (5) | −0.005 (4) | 0.027 (4) |
C17 | 0.163 (7) | 0.104 (7) | 0.078 (5) | −0.078 (6) | 0.059 (4) | −0.016 (5) |
C18 | 0.172 (6) | 0.090 (6) | 0.131 (6) | −0.047 (6) | 0.119 (4) | −0.039 (6) |
C19 | 0.163 (6) | 0.086 (6) | 0.109 (5) | −0.024 (5) | 0.114 (5) | −0.013 (4) |
Pd2 | 0.0273 (2) | 0.0288 (3) | 0.0369 (2) | 0.000 | 0.01345 (19) | 0.000 |
Cl2 | 0.0455 (6) | 0.0448 (8) | 0.0821 (8) | −0.0168 (5) | 0.0255 (6) | −0.0162 (7) |
P2 | 0.0324 (5) | 0.0320 (6) | 0.0437 (6) | 0.0011 (5) | 0.0237 (5) | 0.0032 (6) |
O3 | 0.095 (2) | 0.036 (2) | 0.107 (3) | −0.026 (2) | 0.078 (2) | −0.023 (2) |
O4 | 0.109 (3) | 0.109 (3) | 0.073 (2) | −0.053 (3) | 0.069 (2) | −0.038 (3) |
N2 | 0.068 (3) | 0.048 (3) | 0.075 (3) | −0.016 (2) | 0.053 (2) | −0.024 (2) |
C20 | 0.038 (2) | 0.034 (2) | 0.047 (2) | 0.0012 (18) | 0.0288 (19) | −0.001 (2) |
C21 | 0.053 (2) | 0.033 (2) | 0.057 (3) | 0.003 (2) | 0.041 (2) | −0.002 (2) |
C22 | 0.060 (3) | 0.039 (3) | 0.083 (4) | −0.003 (2) | 0.056 (3) | −0.006 (3) |
C23 | 0.066 (3) | 0.065 (3) | 0.062 (3) | −0.009 (3) | 0.046 (2) | −0.014 (3) |
C24 | 0.057 (3) | 0.048 (3) | 0.055 (3) | −0.013 (2) | 0.039 (2) | −0.005 (2) |
C25 | 0.187 (8) | 0.104 (8) | 0.174 (8) | −0.087 (5) | 0.139 (7) | −0.073 (6) |
C26 | 0.175 (7) | 0.169 (9) | 0.103 (5) | −0.081 (7) | 0.099 (6) | −0.077 (6) |
C27 | 0.037 (2) | 0.038 (3) | 0.057 (3) | −0.001 (2) | 0.028 (2) | 0.007 (2) |
C28 | 0.043 (2) | 0.058 (4) | 0.056 (3) | −0.008 (2) | 0.027 (2) | 0.009 (3) |
C29 | 0.071 (3) | 0.066 (4) | 0.064 (3) | −0.014 (3) | 0.040 (3) | 0.009 (3) |
C30 | 0.057 (3) | 0.076 (4) | 0.114 (3) | −0.004 (3) | 0.059 (2) | 0.023 (4) |
C31 | 0.108 (7) | 0.115 (7) | 0.178 (7) | 0.020 (5) | 0.094 (4) | 0.081 (6) |
C32 | 0.049 (3) | 0.105 (5) | 0.117 (5) | 0.012 (3) | 0.046 (3) | 0.062 (4) |
C33 | 0.050 (2) | 0.049 (3) | 0.041 (2) | 0.016 (2) | 0.027 (2) | 0.010 (2) |
C34 | 0.112 (7) | 0.126 (7) | 0.046 (3) | 0.083 (4) | 0.010 (3) | 0.003 (4) |
C35 | 0.152 (8) | 0.157 (9) | 0.089 (8) | 0.085 (6) | 0.043 (3) | 0.001 (6) |
C36 | 0.144 (8) | 0.148 (8) | 0.057 (4) | 0.087 (5) | 0.028 (4) | 0.035 (5) |
C37 | 0.088 (4) | 0.074 (5) | 0.064 (3) | 0.041 (3) | 0.040 (3) | 0.023 (3) |
C38 | 0.058 (3) | 0.045 (3) | 0.055 (3) | 0.014 (2) | 0.033 (2) | 0.010 (2) |
Pd1—P1i | 2.2504 (11) | Pd2—P2ii | 2.2681 (11) |
Pd1—P1 | 2.2504 (11) | Pd2—P2 | 2.2681 (11) |
Pd1—Cl1i | 2.3433 (14) | Pd2—Cl2 | 2.3167 (12) |
Pd1—Cl1 | 2.3433 (14) | Pd2—Cl2ii | 2.3167 (12) |
P1—C8 | 1.812 (4) | P2—C33 | 1.816 (4) |
P1—C1 | 1.822 (4) | P2—C27 | 1.834 (4) |
P1—C14 | 1.828 (5) | P2—C20 | 1.839 (4) |
O1—C3 | 1.348 (5) | O3—C22 | 1.341 (5) |
O1—C6 | 1.441 (6) | O3—C25 | 1.420 (7) |
O2—C4 | 1.348 (5) | O4—C23 | 1.347 (5) |
O2—C7 | 1.440 (7) | O4—C26 | 1.406 (8) |
N1—C3 | 1.321 (6) | N2—C23 | 1.312 (6) |
N1—C4 | 1.337 (5) | N2—C22 | 1.340 (6) |
C1—C2 | 1.394 (5) | C20—C24 | 1.387 (5) |
C1—C5 | 1.397 (6) | C20—C21 | 1.387 (6) |
C2—C3 | 1.381 (6) | C21—C22 | 1.386 (6) |
C2—H2A | 0.9300 | C21—C21ii | 1.510 (7) |
C4—C5 | 1.392 (6) | C23—C24 | 1.385 (7) |
C5—C5i | 1.511 (8) | C24—H24A | 0.9300 |
C6—H6A | 0.9600 | C25—H25A | 0.9600 |
C6—H6B | 0.9600 | C25—H25B | 0.9600 |
C6—H6C | 0.9600 | C25—H25C | 0.9600 |
C7—H7A | 0.9600 | C26—H26A | 0.9600 |
C7—H7B | 0.9600 | C26—H26B | 0.9600 |
C7—H7C | 0.9600 | C26—H26C | 0.9600 |
C8—C13 | 1.374 (7) | C27—C28 | 1.367 (6) |
C8—C9 | 1.376 (6) | C27—C32 | 1.369 (6) |
C9—C10 | 1.385 (7) | C28—C29 | 1.389 (6) |
C9—H9A | 0.9300 | C28—H28A | 0.9300 |
C10—C11 | 1.335 (9) | C29—C30 | 1.362 (7) |
C10—H10A | 0.9300 | C29—H29A | 0.9300 |
C11—C12 | 1.337 (8) | C30—C31 | 1.316 (9) |
C11—H11A | 0.9300 | C30—H30A | 0.9300 |
C12—C13 | 1.382 (7) | C31—C32 | 1.398 (8) |
C12—H12A | 0.9300 | C31—H31A | 0.9300 |
C13—H13A | 0.9300 | C32—H32A | 0.9300 |
C14—C19 | 1.368 (5) | C33—C34 | 1.365 (7) |
C14—C15 | 1.379 (6) | C33—C38 | 1.390 (6) |
C15—C16 | 1.386 (6) | C34—C35 | 1.374 (9) |
C15—H15A | 0.9300 | C34—H34A | 0.9300 |
C16—C17 | 1.372 (6) | C35—C36 | 1.418 (9) |
C16—H16A | 0.9300 | C35—H35A | 0.9300 |
C17—C18 | 1.366 (6) | C36—C37 | 1.346 (9) |
C17—H17A | 0.9300 | C36—H36A | 0.9300 |
C18—C19 | 1.388 (6) | C37—C38 | 1.357 (6) |
C18—H18A | 0.9300 | C37—H37A | 0.9300 |
C19—H19A | 0.9300 | C38—H38A | 0.9300 |
P1i—Pd1—P1 | 94.57 (6) | P2ii—Pd2—P2 | 93.26 (6) |
P1i—Pd1—Cl1i | 164.02 (5) | P2ii—Pd2—Cl2 | 172.37 (5) |
P1—Pd1—Cl1i | 89.15 (5) | P2—Pd2—Cl2 | 89.97 (4) |
P1i—Pd1—Cl1 | 89.15 (5) | P2ii—Pd2—Cl2ii | 89.97 (4) |
P1—Pd1—Cl1 | 164.02 (5) | P2—Pd2—Cl2ii | 172.37 (5) |
Cl1i—Pd1—Cl1 | 91.52 (8) | Cl2—Pd2—Cl2ii | 87.69 (6) |
C8—P1—C1 | 104.7 (2) | C33—P2—C27 | 103.14 (19) |
C8—P1—C14 | 106.9 (2) | C33—P2—C20 | 108.8 (2) |
C1—P1—C14 | 104.11 (19) | C27—P2—C20 | 103.72 (19) |
C8—P1—Pd1 | 119.46 (15) | C33—P2—Pd2 | 112.62 (14) |
C1—P1—Pd1 | 112.60 (14) | C27—P2—Pd2 | 114.76 (15) |
C14—P1—Pd1 | 107.90 (16) | C20—P2—Pd2 | 113.01 (13) |
C3—O1—C6 | 117.4 (4) | C22—O3—C25 | 119.2 (4) |
C4—O2—C7 | 118.6 (4) | C23—O4—C26 | 118.9 (5) |
C3—N1—C4 | 117.0 (4) | C23—N2—C22 | 116.7 (4) |
C2—C1—C5 | 118.7 (4) | C24—C20—C21 | 118.3 (4) |
C2—C1—P1 | 120.7 (3) | C24—C20—P2 | 120.1 (3) |
C5—C1—P1 | 120.6 (3) | C21—C20—P2 | 121.3 (3) |
C3—C2—C1 | 118.1 (4) | C22—C21—C20 | 117.5 (3) |
C3—C2—H2A | 120.9 | C22—C21—C21ii | 119.0 (3) |
C1—C2—H2A | 120.9 | C20—C21—C21ii | 123.5 (3) |
N1—C3—O1 | 119.5 (4) | N2—C22—O3 | 118.0 (4) |
N1—C3—C2 | 124.5 (4) | N2—C22—C21 | 124.5 (4) |
O1—C3—C2 | 116.0 (4) | O3—C22—C21 | 117.4 (4) |
N1—C4—O2 | 118.3 (4) | N2—C23—O4 | 119.1 (5) |
N1—C4—C5 | 124.1 (4) | N2—C23—C24 | 123.9 (4) |
O2—C4—C5 | 117.6 (4) | O4—C23—C24 | 116.9 (5) |
C4—C5—C1 | 117.5 (4) | C23—C24—C20 | 118.9 (4) |
C4—C5—C5i | 118.7 (3) | C23—C24—H24A | 120.5 |
C1—C5—C5i | 123.7 (3) | C20—C24—H24A | 120.5 |
O1—C6—H6A | 109.5 | O3—C25—H25A | 109.5 |
O1—C6—H6B | 109.5 | O3—C25—H25B | 109.5 |
H6A—C6—H6B | 109.5 | H25A—C25—H25B | 109.5 |
O1—C6—H6C | 109.5 | O3—C25—H25C | 109.5 |
H6A—C6—H6C | 109.5 | H25A—C25—H25C | 109.5 |
H6B—C6—H6C | 109.5 | H25B—C25—H25C | 109.5 |
O2—C7—H7A | 109.5 | O4—C26—H26A | 109.5 |
O2—C7—H7B | 109.5 | O4—C26—H26B | 109.5 |
H7A—C7—H7B | 109.5 | H26A—C26—H26B | 109.5 |
O2—C7—H7C | 109.5 | O4—C26—H26C | 109.5 |
H7A—C7—H7C | 109.5 | H26A—C26—H26C | 109.5 |
H7B—C7—H7C | 109.5 | H26B—C26—H26C | 109.5 |
C13—C8—C9 | 118.5 (5) | C28—C27—C32 | 119.3 (4) |
C13—C8—P1 | 121.9 (4) | C28—C27—P2 | 120.1 (3) |
C9—C8—P1 | 119.5 (4) | C32—C27—P2 | 120.5 (4) |
C8—C9—C10 | 119.9 (6) | C27—C28—C29 | 120.6 (4) |
C8—C9—H9A | 120.0 | C27—C28—H28A | 119.7 |
C10—C9—H9A | 120.0 | C29—C28—H28A | 119.7 |
C11—C10—C9 | 120.5 (6) | C30—C29—C28 | 119.4 (5) |
C11—C10—H10A | 119.8 | C30—C29—H29A | 120.3 |
C9—C10—H10A | 119.8 | C28—C29—H29A | 120.3 |
C10—C11—C12 | 120.5 (6) | C31—C30—C29 | 120.0 (5) |
C10—C11—H11A | 119.7 | C31—C30—H30A | 120.0 |
C12—C11—H11A | 119.7 | C29—C30—H30A | 120.0 |
C11—C12—C13 | 120.9 (6) | C30—C31—C32 | 122.3 (7) |
C11—C12—H12A | 119.6 | C30—C31—H31A | 118.8 |
C13—C12—H12A | 119.6 | C32—C31—H31A | 118.8 |
C8—C13—C12 | 119.7 (5) | C27—C32—C31 | 118.3 (6) |
C8—C13—H13A | 120.2 | C27—C32—H32A | 120.8 |
C12—C13—H13A | 120.2 | C31—C32—H32A | 120.8 |
C19—C14—C15 | 118.9 (5) | C34—C33—C38 | 119.0 (4) |
C19—C14—P1 | 122.2 (4) | C34—C33—P2 | 117.5 (4) |
C15—C14—P1 | 118.9 (4) | C38—C33—P2 | 123.1 (3) |
C14—C15—C16 | 121.9 (6) | C33—C34—C35 | 120.7 (6) |
C14—C15—H15A | 119.1 | C33—C34—H34A | 119.7 |
C16—C15—H15A | 119.1 | C35—C34—H34A | 119.7 |
C17—C16—C15 | 116.1 (7) | C34—C35—C36 | 118.7 (7) |
C17—C16—H16A | 122.0 | C34—C35—H35A | 120.6 |
C15—C16—H16A | 122.0 | C36—C35—H35A | 120.6 |
C18—C17—C16 | 124.7 (7) | C37—C36—C35 | 120.0 (6) |
C18—C17—H17A | 117.6 | C37—C36—H36A | 120.0 |
C16—C17—H17A | 117.6 | C35—C36—H36A | 120.0 |
C17—C18—C19 | 116.7 (7) | C36—C37—C38 | 120.2 (5) |
C17—C18—H18A | 121.6 | C36—C37—H37A | 119.9 |
C19—C18—H18A | 121.6 | C38—C37—H37A | 119.9 |
C14—C19—C18 | 121.6 (6) | C37—C38—C33 | 121.1 (5) |
C14—C19—H19A | 119.2 | C37—C38—H38A | 119.4 |
C18—C19—H19A | 119.2 | C33—C38—H38A | 119.4 |
P1i—Pd1—P1—C8 | 84.13 (18) | P2ii—Pd2—P2—C33 | 84.79 (18) |
Cl1i—Pd1—P1—C8 | −80.32 (18) | Cl2—Pd2—P2—C33 | −88.28 (18) |
Cl1—Pd1—P1—C8 | −172.9 (2) | Cl2ii—Pd2—P2—C33 | −160.3 (4) |
P1i—Pd1—P1—C1 | −39.31 (14) | P2ii—Pd2—P2—C27 | −157.60 (17) |
Cl1i—Pd1—P1—C1 | 156.25 (15) | Cl2—Pd2—P2—C27 | 29.32 (16) |
Cl1—Pd1—P1—C1 | 63.7 (2) | Cl2ii—Pd2—P2—C27 | −42.7 (4) |
P1i—Pd1—P1—C14 | −153.63 (16) | P2ii—Pd2—P2—C20 | −38.94 (13) |
Cl1i—Pd1—P1—C14 | 41.93 (16) | Cl2—Pd2—P2—C20 | 147.98 (15) |
Cl1—Pd1—P1—C14 | −50.6 (3) | Cl2ii—Pd2—P2—C20 | 75.9 (4) |
C8—P1—C1—C2 | 124.0 (4) | C33—P2—C20—C24 | 134.4 (4) |
C14—P1—C1—C2 | 11.9 (4) | C27—P2—C20—C24 | 25.1 (4) |
Pd1—P1—C1—C2 | −104.7 (3) | Pd2—P2—C20—C24 | −99.8 (3) |
C8—P1—C1—C5 | −58.1 (4) | C33—P2—C20—C21 | −51.8 (4) |
C14—P1—C1—C5 | −170.1 (4) | C27—P2—C20—C21 | −161.1 (4) |
Pd1—P1—C1—C5 | 73.2 (4) | Pd2—P2—C20—C21 | 74.0 (4) |
C5—C1—C2—C3 | 0.9 (6) | C24—C20—C21—C22 | −1.8 (6) |
P1—C1—C2—C3 | 178.9 (3) | P2—C20—C21—C22 | −175.8 (3) |
C4—N1—C3—O1 | −179.4 (4) | C24—C20—C21—C21ii | 179.1 (4) |
C4—N1—C3—C2 | 0.6 (7) | P2—C20—C21—C21ii | 5.2 (6) |
C6—O1—C3—N1 | 6.8 (7) | C23—N2—C22—O3 | −178.6 (4) |
C6—O1—C3—C2 | −173.2 (4) | C23—N2—C22—C21 | −1.0 (7) |
C1—C2—C3—N1 | −1.6 (7) | C25—O3—C22—N2 | −10.0 (8) |
C1—C2—C3—O1 | 178.4 (4) | C25—O3—C22—C21 | 172.3 (6) |
C3—N1—C4—O2 | −178.9 (4) | C20—C21—C22—N2 | 2.1 (7) |
C3—N1—C4—C5 | 1.2 (7) | C21ii—C21—C22—N2 | −178.8 (5) |
C7—O2—C4—N1 | −4.1 (7) | C20—C21—C22—O3 | 179.7 (4) |
C7—O2—C4—C5 | 175.8 (5) | C21ii—C21—C22—O3 | −1.2 (7) |
N1—C4—C5—C1 | −1.8 (7) | C22—N2—C23—O4 | 179.0 (5) |
O2—C4—C5—C1 | 178.3 (4) | C22—N2—C23—C24 | −0.3 (8) |
N1—C4—C5—C5i | 175.4 (4) | C26—O4—C23—N2 | −0.3 (9) |
O2—C4—C5—C5i | −4.6 (7) | C26—O4—C23—C24 | 179.2 (6) |
C2—C1—C5—C4 | 0.7 (6) | N2—C23—C24—C20 | 0.5 (8) |
P1—C1—C5—C4 | −177.3 (3) | O4—C23—C24—C20 | −178.9 (5) |
C2—C1—C5—C5i | −176.4 (4) | C21—C20—C24—C23 | 0.6 (7) |
P1—C1—C5—C5i | 5.7 (6) | P2—C20—C24—C23 | 174.6 (4) |
C1—P1—C8—C13 | −37.0 (4) | C33—P2—C27—C28 | 165.1 (4) |
C14—P1—C8—C13 | 73.1 (5) | C20—P2—C27—C28 | −81.5 (4) |
Pd1—P1—C8—C13 | −164.2 (4) | Pd2—P2—C27—C28 | 42.2 (4) |
C1—P1—C8—C9 | 143.7 (4) | C33—P2—C27—C32 | −14.0 (5) |
C14—P1—C8—C9 | −106.2 (4) | C20—P2—C27—C32 | 99.4 (5) |
Pd1—P1—C8—C9 | 16.5 (5) | Pd2—P2—C27—C32 | −136.9 (5) |
C13—C8—C9—C10 | −1.3 (8) | C32—C27—C28—C29 | −2.4 (8) |
P1—C8—C9—C10 | 178.1 (5) | P2—C27—C28—C29 | 178.5 (4) |
C8—C9—C10—C11 | 1.2 (10) | C27—C28—C29—C30 | 0.9 (9) |
C9—C10—C11—C12 | −1.0 (11) | C28—C29—C30—C31 | 1.1 (10) |
C10—C11—C12—C13 | 1.1 (11) | C29—C30—C31—C32 | −1.5 (13) |
C9—C8—C13—C12 | 1.3 (8) | C28—C27—C32—C31 | 1.9 (10) |
P1—C8—C13—C12 | −178.0 (4) | P2—C27—C32—C31 | −179.0 (6) |
C11—C12—C13—C8 | −1.2 (9) | C30—C31—C32—C27 | 0.0 (13) |
C8—P1—C14—C19 | −4.2 (5) | C27—P2—C33—C34 | −97.1 (5) |
C1—P1—C14—C19 | 106.3 (5) | C20—P2—C33—C34 | 153.3 (5) |
Pd1—P1—C14—C19 | −133.9 (4) | Pd2—P2—C33—C34 | 27.2 (5) |
C8—P1—C14—C15 | 174.6 (4) | C27—P2—C33—C38 | 75.5 (4) |
C1—P1—C14—C15 | −74.9 (5) | C20—P2—C33—C38 | −34.2 (4) |
Pd1—P1—C14—C15 | 45.0 (5) | Pd2—P2—C33—C38 | −160.3 (3) |
C19—C14—C15—C16 | −4.7 (9) | C38—C33—C34—C35 | −1.1 (11) |
P1—C14—C15—C16 | 176.5 (5) | P2—C33—C34—C35 | 171.8 (7) |
C14—C15—C16—C17 | 4.0 (10) | C33—C34—C35—C36 | −2.9 (14) |
C15—C16—C17—C18 | −0.6 (12) | C34—C35—C36—C37 | 6.4 (14) |
C16—C17—C18—C19 | −1.9 (12) | C35—C36—C37—C38 | −6.0 (12) |
C15—C14—C19—C18 | 1.9 (9) | C36—C37—C38—C33 | 2.0 (9) |
P1—C14—C19—C18 | −179.3 (5) | C34—C33—C38—C37 | 1.6 (8) |
C17—C18—C19—C14 | 1.3 (10) | P2—C33—C38—C37 | −170.8 (4) |
Symmetry codes: (i) −x, y, −z; (ii) −x+1, y, −z+1. |
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