Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807015528/bv2053sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536807015528/bv2053Isup2.hkl |
CCDC reference: 646765
Key indicators
- Single-crystal X-ray study
- T = 193 K
- Mean (C-C) = 0.006 Å
- R factor = 0.056
- wR factor = 0.166
- Data-to-parameter ratio = 15.4
checkCIF/PLATON results
No syntax errors found
Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.51 Ratio
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 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 1 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 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
Data collection: SMART (Bruker, 1999); cell refinement: SMART; data reduction: SAINT (Bruker, 1999); program(s) used to solve structure: SIR2004 (Burla et al., 2005); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae et al., 2006); software used to prepare material for publication: WinGX (Farrugia, 1999) and publCIF (Westrip, 2007).
[Pd(C54H39N3)]·CH2Cl2 | Z = 2 |
Mr = 921.21 | F(000) = 944 |
Triclinic, P1 | Dx = 1.455 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 9.4468 (10) Å | Cell parameters from 7352 reflections |
b = 14.1354 (15) Å | θ = 2.4–26.3° |
c = 17.5228 (19) Å | µ = 0.61 mm−1 |
α = 110.1471 (16)° | T = 193 K |
β = 98.3972 (17)° | Block, purple |
γ = 100.6142 (16)° | 0.59 × 0.45 × 0.25 mm |
V = 2102.8 (4) Å3 |
Bruker P4/R4/SMART 1000 CCD diffractometer | 7724 reflections with I > 2σ(I) |
ω & φ scans | Rint = 0.025 |
Absorption correction: integration (SHELXTL; Bruker, 1999) | θmax = 26.4°, θmin = 1.6° |
Tmin = 0.611, Tmax = 0.862 | h = −11→11 |
15585 measured reflections | k = −17→17 |
8496 independent reflections | l = −21→20 |
Refinement on F2 | 0 restraints |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.056 | w = 1/[σ2(Fo2) + (0.1078P)2 + 3.4919P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.166 | (Δ/σ)max = 0.002 |
S = 1.06 | Δρmax = 2.17 e Å−3 |
8496 reflections | Δρmin = −1.47 e Å−3 |
550 parameters |
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. |
x | y | z | Uiso*/Ueq | ||
Pd | 0.56469 (3) | 0.878562 (18) | 0.828294 (14) | 0.02576 (12) | |
C21 | 0.6694 (4) | 0.9024 (3) | 0.9420 (2) | 0.0268 (7) | |
N22 | 0.5369 (3) | 0.7231 (2) | 0.79507 (18) | 0.0284 (6) | |
N23 | 0.4519 (3) | 0.8539 (2) | 0.70995 (19) | 0.0288 (6) | |
N24 | 0.5982 (3) | 1.0342 (2) | 0.85924 (18) | 0.0273 (6) | |
C1 | 0.7257 (4) | 1.0007 (3) | 1.0097 (2) | 0.0260 (7) | |
C2 | 0.7839 (4) | 0.9841 (3) | 1.0838 (2) | 0.0268 (7) | |
C2A | 0.8096 (4) | 1.0533 (3) | 1.1673 (2) | 0.0280 (7) | |
H2A | 0.767 | 1.1109 | 1.1758 | 0.034* | |
C2B | 0.8882 (4) | 1.0495 (3) | 1.2391 (2) | 0.0300 (7) | |
H2B | 0.8822 | 1.1004 | 1.2899 | 0.036* | |
C2C | 0.9753 (4) | 0.9818 (3) | 1.2481 (2) | 0.0303 (7) | |
C3 | 0.7907 (4) | 0.8785 (3) | 1.0578 (2) | 0.0276 (7) | |
C3A | 0.8880 (4) | 0.8417 (3) | 1.1027 (2) | 0.0325 (7) | |
H3A | 0.8949 | 0.7729 | 1.0735 | 0.039* | |
C3B | 0.9761 (4) | 0.8908 (3) | 1.1837 (2) | 0.0343 (8) | |
H3B | 1.048 | 0.8565 | 1.1969 | 0.041* | |
C4 | 0.7037 (4) | 0.8254 (3) | 0.9722 (2) | 0.0271 (7) | |
C5 | 0.6614 (4) | 0.7174 (3) | 0.9275 (2) | 0.0292 (7) | |
C5A | 0.6873 (4) | 0.6466 (3) | 0.9720 (2) | 0.0325 (8) | |
C5B | 0.6214 (5) | 0.6508 (3) | 1.0388 (2) | 0.0399 (9) | |
H5B | 0.5602 | 0.6972 | 1.0545 | 0.048* | |
C5C | 0.6444 (6) | 0.5878 (4) | 1.0827 (3) | 0.0515 (12) | |
H5C | 0.5993 | 0.5913 | 1.1283 | 0.062* | |
C5D | 0.7333 (6) | 0.5197 (4) | 1.0600 (3) | 0.0611 (14) | |
H5D | 0.7484 | 0.4762 | 1.0898 | 0.073* | |
C5E | 0.7991 (6) | 0.5150 (3) | 0.9948 (3) | 0.0538 (12) | |
H5E | 0.8608 | 0.4687 | 0.9798 | 0.065* | |
C5F | 0.7764 (5) | 0.5782 (3) | 0.9498 (3) | 0.0418 (9) | |
H5F | 0.8218 | 0.5741 | 0.9042 | 0.05* | |
C6 | 0.5841 (4) | 0.6713 (3) | 0.8449 (2) | 0.0300 (7) | |
C7 | 0.5381 (5) | 0.5611 (3) | 0.7964 (2) | 0.0377 (8) | |
H7 | 0.5548 | 0.5079 | 0.8154 | 0.045* | |
C8 | 0.4672 (5) | 0.5468 (3) | 0.7194 (3) | 0.0404 (9) | |
H8 | 0.4272 | 0.4818 | 0.6739 | 0.049* | |
C9 | 0.4630 (4) | 0.6474 (3) | 0.7183 (2) | 0.0333 (8) | |
C10 | 0.3896 (4) | 0.6630 (3) | 0.6493 (2) | 0.0339 (8) | |
C10A | 0.3079 (5) | 0.5670 (3) | 0.5731 (3) | 0.0393 (9) | |
C10B | 0.1875 (6) | 0.4976 (4) | 0.5761 (3) | 0.0550 (12) | |
H10B | 0.1555 | 0.5102 | 0.6268 | 0.066* | |
C10C | 0.1121 (7) | 0.4094 (4) | 0.5058 (3) | 0.0653 (14) | |
H10C | 0.0306 | 0.3616 | 0.5092 | 0.078* | |
C10D | 0.1552 (7) | 0.3911 (4) | 0.4316 (3) | 0.0615 (14) | |
H10D | 0.1028 | 0.3314 | 0.3835 | 0.074* | |
C10E | 0.2734 (6) | 0.4590 (4) | 0.4275 (3) | 0.0581 (13) | |
H10E | 0.3028 | 0.4466 | 0.376 | 0.07* | |
C10F | 0.3521 (5) | 0.5469 (4) | 0.4980 (3) | 0.0476 (10) | |
H10F | 0.4357 | 0.5929 | 0.4945 | 0.057* | |
C11 | 0.3849 (4) | 0.7589 (3) | 0.6464 (2) | 0.0318 (7) | |
C12 | 0.3087 (4) | 0.7748 (3) | 0.5762 (2) | 0.0368 (8) | |
H12 | 0.2526 | 0.7218 | 0.5248 | 0.044* | |
C13 | 0.3312 (4) | 0.8775 (3) | 0.5964 (2) | 0.0344 (8) | |
H13 | 0.2947 | 0.9108 | 0.5618 | 0.041* | |
C14 | 0.4211 (4) | 0.9285 (3) | 0.6805 (2) | 0.0293 (7) | |
C15 | 0.4707 (4) | 1.0351 (3) | 0.7242 (2) | 0.0297 (7) | |
C15A | 0.4287 (4) | 1.1055 (3) | 0.6823 (2) | 0.0314 (7) | |
C15B | 0.4729 (5) | 1.1048 (3) | 0.6093 (2) | 0.0384 (8) | |
H15B | 0.5306 | 1.0589 | 0.5855 | 0.046* | |
C15C | 0.4328 (5) | 1.1707 (4) | 0.5713 (3) | 0.0494 (11) | |
H15C | 0.4634 | 1.1696 | 0.5218 | 0.059* | |
C15D | 0.3488 (6) | 1.2377 (4) | 0.6053 (3) | 0.0546 (12) | |
H15D | 0.3215 | 1.2823 | 0.579 | 0.066* | |
C15E | 0.3046 (5) | 1.2398 (4) | 0.6772 (3) | 0.0514 (11) | |
H15E | 0.2465 | 1.2857 | 0.7003 | 0.062* | |
C15F | 0.3449 (5) | 1.1748 (3) | 0.7164 (3) | 0.0394 (9) | |
H15F | 0.3153 | 1.1775 | 0.7665 | 0.047* | |
C16 | 0.5584 (4) | 1.0830 (3) | 0.8062 (2) | 0.0289 (7) | |
C17 | 0.6241 (4) | 1.1929 (3) | 0.8469 (2) | 0.0340 (8) | |
H17 | 0.6147 | 1.2439 | 0.824 | 0.041* | |
C18 | 0.7010 (4) | 1.2103 (3) | 0.9230 (2) | 0.0345 (8) | |
H18 | 0.7576 | 1.2759 | 0.9634 | 0.041* | |
C19 | 0.6829 (4) | 1.1124 (3) | 0.9327 (2) | 0.0284 (7) | |
C20 | 0.7399 (4) | 1.0995 (3) | 1.0052 (2) | 0.0265 (7) | |
C20A | 0.8269 (4) | 1.1948 (3) | 1.0784 (2) | 0.0275 (7) | |
C20B | 0.9755 (4) | 1.2047 (3) | 1.1111 (2) | 0.0343 (8) | |
H20B | 1.0231 | 1.153 | 1.0844 | 0.041* | |
C20C | 1.0533 (4) | 1.2896 (3) | 1.1824 (3) | 0.0422 (9) | |
H20C | 1.1538 | 1.2952 | 1.2047 | 0.051* | |
C20D | 0.9864 (5) | 1.3661 (3) | 1.2213 (3) | 0.0436 (10) | |
H20D | 1.0403 | 1.424 | 1.2703 | 0.052* | |
C20E | 0.8398 (5) | 1.3580 (3) | 1.1883 (2) | 0.0415 (9) | |
H20E | 0.7938 | 1.411 | 1.2144 | 0.05* | |
C20F | 0.7600 (4) | 1.2726 (3) | 1.1170 (2) | 0.0328 (7) | |
H20F | 0.6597 | 1.2674 | 1.0947 | 0.039* | |
C25 | 1.0829 (4) | 1.0166 (3) | 1.3340 (2) | 0.0353 (8) | |
C26 | 1.0084 (5) | 1.0555 (4) | 1.4062 (3) | 0.0485 (10) | |
H26A | 0.967 | 1.1126 | 1.402 | 0.058* | |
H26B | 1.0814 | 1.0804 | 1.4592 | 0.058* | |
H26C | 0.9289 | 0.9985 | 1.4038 | 0.058* | |
C27 | 1.1459 (6) | 0.9281 (4) | 1.3437 (3) | 0.0611 (14) | |
H27A | 1.1955 | 0.9015 | 1.2983 | 0.073* | |
H27B | 1.0654 | 0.8719 | 1.3416 | 0.073* | |
H27C | 1.2173 | 0.9542 | 1.3974 | 0.073* | |
C28 | 1.2112 (5) | 1.1031 (5) | 1.3376 (3) | 0.0580 (13) | |
H28A | 1.2583 | 1.0763 | 1.2911 | 0.07* | |
H28B | 1.284 | 1.1265 | 1.3906 | 0.07* | |
H28C | 1.1736 | 1.1617 | 1.3335 | 0.07* | |
Cl1S | 0.0644 (3) | 0.63081 (15) | 0.19011 (12) | 0.1054 (7) | |
C1S | 0.2272 (13) | 0.6426 (6) | 0.2763 (5) | 0.144 (5) | |
H1S | 0.3107 | 0.7039 | 0.2898 | 0.173* | |
H2S | 0.2623 | 0.5784 | 0.2648 | 0.173* | |
Cl2S | 0.1038 (5) | 0.6621 (2) | 0.35914 (14) | 0.1723 (17) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Pd | 0.02797 (17) | 0.02932 (17) | 0.02071 (17) | 0.00754 (11) | 0.00146 (11) | 0.01188 (12) |
C21 | 0.0271 (16) | 0.0308 (16) | 0.0263 (17) | 0.0087 (13) | 0.0059 (13) | 0.0149 (14) |
N22 | 0.0321 (15) | 0.0303 (14) | 0.0225 (14) | 0.0075 (12) | 0.0020 (11) | 0.0118 (12) |
N23 | 0.0275 (14) | 0.0341 (15) | 0.0263 (15) | 0.0080 (12) | 0.0044 (11) | 0.0138 (12) |
N24 | 0.0307 (14) | 0.0314 (14) | 0.0212 (14) | 0.0091 (12) | 0.0021 (11) | 0.0126 (11) |
C1 | 0.0274 (16) | 0.0325 (17) | 0.0213 (16) | 0.0105 (13) | 0.0041 (12) | 0.0132 (13) |
C2 | 0.0264 (16) | 0.0315 (17) | 0.0249 (16) | 0.0080 (13) | 0.0037 (13) | 0.0140 (13) |
C2A | 0.0307 (17) | 0.0299 (16) | 0.0249 (16) | 0.0088 (13) | 0.0044 (13) | 0.0123 (13) |
C2B | 0.0326 (17) | 0.0356 (18) | 0.0244 (17) | 0.0095 (14) | 0.0055 (13) | 0.0143 (14) |
C2C | 0.0264 (16) | 0.0403 (19) | 0.0272 (17) | 0.0076 (14) | 0.0022 (13) | 0.0186 (15) |
C3 | 0.0297 (17) | 0.0308 (17) | 0.0251 (17) | 0.0081 (13) | 0.0035 (13) | 0.0148 (14) |
C3A | 0.0386 (19) | 0.0322 (17) | 0.0299 (18) | 0.0133 (15) | 0.0032 (15) | 0.0155 (14) |
C3B | 0.0344 (18) | 0.0407 (19) | 0.0315 (19) | 0.0140 (15) | 0.0001 (15) | 0.0188 (16) |
C4 | 0.0291 (16) | 0.0321 (17) | 0.0231 (16) | 0.0101 (13) | 0.0036 (13) | 0.0137 (14) |
C5 | 0.0322 (17) | 0.0323 (17) | 0.0275 (17) | 0.0105 (14) | 0.0056 (14) | 0.0159 (14) |
C5A | 0.0384 (19) | 0.0302 (17) | 0.0283 (18) | 0.0060 (14) | 0.0014 (14) | 0.0144 (14) |
C5B | 0.048 (2) | 0.040 (2) | 0.0310 (19) | 0.0050 (17) | 0.0058 (16) | 0.0177 (16) |
C5C | 0.065 (3) | 0.049 (2) | 0.037 (2) | −0.004 (2) | −0.001 (2) | 0.0259 (19) |
C5D | 0.079 (3) | 0.044 (2) | 0.059 (3) | 0.001 (2) | −0.014 (3) | 0.037 (2) |
C5E | 0.065 (3) | 0.035 (2) | 0.055 (3) | 0.015 (2) | −0.008 (2) | 0.018 (2) |
C5F | 0.051 (2) | 0.0322 (19) | 0.043 (2) | 0.0128 (17) | 0.0036 (18) | 0.0171 (17) |
C6 | 0.0355 (18) | 0.0277 (16) | 0.0282 (18) | 0.0084 (14) | 0.0059 (14) | 0.0127 (14) |
C7 | 0.046 (2) | 0.0308 (18) | 0.033 (2) | 0.0048 (16) | 0.0012 (16) | 0.0142 (15) |
C8 | 0.053 (2) | 0.0300 (18) | 0.032 (2) | 0.0056 (16) | 0.0009 (17) | 0.0102 (15) |
C9 | 0.0384 (19) | 0.0328 (18) | 0.0268 (18) | 0.0079 (15) | 0.0040 (15) | 0.0110 (14) |
C10 | 0.0336 (18) | 0.0367 (19) | 0.0252 (18) | 0.0052 (15) | 0.0008 (14) | 0.0085 (15) |
C10A | 0.046 (2) | 0.0352 (19) | 0.0296 (19) | 0.0107 (17) | −0.0046 (16) | 0.0090 (16) |
C10B | 0.062 (3) | 0.051 (3) | 0.037 (2) | −0.002 (2) | −0.001 (2) | 0.013 (2) |
C10C | 0.069 (3) | 0.051 (3) | 0.053 (3) | −0.006 (2) | −0.015 (2) | 0.015 (2) |
C10D | 0.081 (4) | 0.042 (2) | 0.038 (3) | 0.015 (2) | −0.017 (2) | −0.001 (2) |
C10E | 0.076 (3) | 0.059 (3) | 0.030 (2) | 0.028 (3) | −0.002 (2) | 0.005 (2) |
C10F | 0.055 (3) | 0.048 (2) | 0.034 (2) | 0.019 (2) | 0.0017 (18) | 0.0102 (18) |
C11 | 0.0298 (17) | 0.0394 (19) | 0.0226 (17) | 0.0062 (14) | 0.0006 (13) | 0.0110 (14) |
C12 | 0.0347 (19) | 0.042 (2) | 0.0271 (18) | 0.0080 (16) | −0.0039 (15) | 0.0108 (16) |
C13 | 0.0308 (18) | 0.042 (2) | 0.0290 (19) | 0.0109 (15) | −0.0009 (14) | 0.0141 (16) |
C14 | 0.0270 (16) | 0.0415 (19) | 0.0228 (17) | 0.0105 (14) | 0.0027 (13) | 0.0167 (14) |
C15 | 0.0290 (17) | 0.0388 (18) | 0.0254 (17) | 0.0108 (14) | 0.0037 (13) | 0.0170 (15) |
C15A | 0.0318 (18) | 0.0361 (18) | 0.0262 (17) | 0.0073 (14) | −0.0026 (14) | 0.0161 (15) |
C15B | 0.042 (2) | 0.048 (2) | 0.0258 (18) | 0.0093 (17) | −0.0010 (15) | 0.0186 (16) |
C15C | 0.059 (3) | 0.057 (3) | 0.030 (2) | 0.005 (2) | −0.0058 (18) | 0.0255 (19) |
C15D | 0.070 (3) | 0.048 (2) | 0.043 (3) | 0.011 (2) | −0.015 (2) | 0.027 (2) |
C15E | 0.054 (3) | 0.042 (2) | 0.054 (3) | 0.020 (2) | −0.007 (2) | 0.016 (2) |
C15F | 0.042 (2) | 0.042 (2) | 0.034 (2) | 0.0125 (17) | −0.0001 (16) | 0.0166 (17) |
C16 | 0.0318 (17) | 0.0348 (18) | 0.0249 (17) | 0.0112 (14) | 0.0046 (13) | 0.0165 (14) |
C17 | 0.043 (2) | 0.0328 (18) | 0.0296 (19) | 0.0089 (15) | 0.0015 (15) | 0.0187 (15) |
C18 | 0.045 (2) | 0.0295 (17) | 0.0271 (18) | 0.0058 (15) | 0.0005 (15) | 0.0127 (14) |
C19 | 0.0310 (17) | 0.0299 (16) | 0.0254 (17) | 0.0086 (13) | 0.0030 (13) | 0.0129 (14) |
C20 | 0.0286 (16) | 0.0302 (16) | 0.0207 (16) | 0.0092 (13) | 0.0036 (13) | 0.0095 (13) |
C20A | 0.0318 (17) | 0.0293 (16) | 0.0222 (16) | 0.0049 (13) | 0.0019 (13) | 0.0140 (13) |
C20B | 0.0307 (18) | 0.042 (2) | 0.0323 (19) | 0.0072 (15) | 0.0047 (14) | 0.0187 (16) |
C20C | 0.0340 (19) | 0.052 (2) | 0.036 (2) | −0.0020 (17) | −0.0028 (16) | 0.0226 (18) |
C20D | 0.053 (2) | 0.041 (2) | 0.0255 (19) | −0.0045 (18) | −0.0027 (17) | 0.0131 (16) |
C20E | 0.064 (3) | 0.0332 (19) | 0.0269 (19) | 0.0140 (18) | 0.0044 (17) | 0.0122 (15) |
C20F | 0.0395 (19) | 0.0346 (18) | 0.0267 (17) | 0.0119 (15) | 0.0019 (14) | 0.0155 (14) |
C25 | 0.0303 (17) | 0.048 (2) | 0.0282 (18) | 0.0120 (15) | −0.0017 (14) | 0.0171 (16) |
C26 | 0.042 (2) | 0.077 (3) | 0.030 (2) | 0.021 (2) | 0.0012 (17) | 0.025 (2) |
C27 | 0.070 (3) | 0.071 (3) | 0.042 (3) | 0.036 (3) | −0.011 (2) | 0.023 (2) |
C28 | 0.036 (2) | 0.082 (4) | 0.046 (3) | −0.002 (2) | −0.0018 (19) | 0.026 (2) |
Cl1S | 0.1485 (19) | 0.0791 (11) | 0.0719 (11) | 0.0095 (11) | 0.0003 (11) | 0.0285 (9) |
C1S | 0.226 (12) | 0.081 (5) | 0.062 (4) | −0.076 (6) | −0.011 (6) | 0.026 (4) |
Cl2S | 0.339 (5) | 0.1002 (16) | 0.0623 (12) | 0.024 (2) | 0.025 (2) | 0.0374 (12) |
Pd—C21 | 1.975 (3) | C10E—C10F | 1.399 (6) |
Pd—N22 | 2.025 (3) | C10E—H10E | 0.95 |
Pd—N24 | 2.027 (3) | C10F—H10F | 0.95 |
Pd—N23 | 2.068 (3) | C11—C12 | 1.441 (5) |
C21—C1 | 1.424 (5) | C12—C13 | 1.338 (6) |
C21—C4 | 1.431 (5) | C12—H12 | 0.95 |
N22—C9 | 1.379 (5) | C13—C14 | 1.446 (5) |
N22—C6 | 1.394 (5) | C13—H13 | 0.95 |
N23—C11 | 1.377 (5) | C14—C15 | 1.385 (5) |
N23—C14 | 1.381 (5) | C15—C16 | 1.409 (5) |
N24—C19 | 1.383 (5) | C15—C15A | 1.499 (5) |
N24—C16 | 1.383 (4) | C15A—C15F | 1.400 (6) |
C1—C20 | 1.410 (5) | C15A—C15B | 1.401 (5) |
C1—C2 | 1.445 (5) | C15B—C15C | 1.393 (6) |
C2—C2A | 1.408 (5) | C15B—H15B | 0.95 |
C2—C3 | 1.419 (5) | C15C—C15D | 1.380 (7) |
C2A—C2B | 1.388 (5) | C15C—H15C | 0.95 |
C2A—H2A | 0.95 | C15D—C15E | 1.377 (7) |
C2B—C2C | 1.404 (5) | C15D—H15D | 0.95 |
C2B—H2B | 0.95 | C15E—C15F | 1.395 (6) |
C2C—C3B | 1.391 (5) | C15E—H15E | 0.95 |
C2C—C25 | 1.550 (5) | C15F—H15F | 0.95 |
C3—C3A | 1.408 (5) | C16—C17 | 1.435 (5) |
C3—C4 | 1.459 (5) | C17—C18 | 1.338 (5) |
C3A—C3B | 1.397 (5) | C17—H17 | 0.95 |
C3A—H3A | 0.95 | C18—C19 | 1.435 (5) |
C3B—H3B | 0.95 | C18—H18 | 0.95 |
C4—C5 | 1.401 (5) | C19—C20 | 1.389 (5) |
C5—C6 | 1.385 (5) | C20—C20A | 1.493 (5) |
C5—C5A | 1.497 (5) | C20A—C20F | 1.391 (5) |
C5A—C5F | 1.389 (6) | C20A—C20B | 1.399 (5) |
C5A—C5B | 1.393 (6) | C20B—C20C | 1.383 (6) |
C5B—C5C | 1.388 (6) | C20B—H20B | 0.95 |
C5B—H5B | 0.95 | C20C—C20D | 1.381 (7) |
C5C—C5D | 1.386 (8) | C20C—H20C | 0.95 |
C5C—H5C | 0.95 | C20D—C20E | 1.388 (7) |
C5D—C5E | 1.367 (8) | C20D—H20D | 0.95 |
C5D—H5D | 0.95 | C20E—C20F | 1.392 (5) |
C5E—C5F | 1.404 (6) | C20E—H20E | 0.95 |
C5E—H5E | 0.95 | C20F—H20F | 0.95 |
C5F—H5F | 0.95 | C25—C26 | 1.523 (6) |
C6—C7 | 1.438 (5) | C25—C27 | 1.529 (6) |
C7—C8 | 1.345 (6) | C25—C28 | 1.532 (6) |
C7—H7 | 0.95 | C26—H26A | 0.98 |
C8—C9 | 1.437 (5) | C26—H26B | 0.98 |
C8—H8 | 0.95 | C26—H26C | 0.98 |
C9—C10 | 1.408 (5) | C27—H27A | 0.98 |
C10—C11 | 1.383 (6) | C27—H27B | 0.98 |
C10—C10A | 1.511 (5) | C27—H27C | 0.98 |
C10A—C10B | 1.377 (7) | C28—H28A | 0.98 |
C10A—C10F | 1.392 (6) | C28—H28B | 0.98 |
C10B—C10C | 1.392 (7) | C28—H28C | 0.98 |
C10B—H10B | 0.95 | Cl1S—C1S | 1.930 (11) |
C10C—C10D | 1.373 (8) | C1S—Cl2S | 1.970 (11) |
C10C—H10C | 0.95 | C1S—H1S | 0.99 |
C10D—C10E | 1.360 (8) | C1S—H2S | 0.99 |
C10D—H10D | 0.95 | ||
C21—Pd—N22 | 90.10 (13) | C10E—C10F—H10F | 120 |
C21—Pd—N24 | 90.42 (13) | N23—C11—C10 | 125.5 (3) |
C21—Pd—N23 | 179.05 (12) | N23—C11—C12 | 109.4 (3) |
N22—Pd—N23 | 90.08 (12) | C10—C11—C12 | 125.1 (3) |
N24—Pd—N23 | 89.43 (12) | C13—C12—C11 | 107.7 (3) |
N22—Pd—N24 | 177.96 (11) | C13—C12—H12 | 126.2 |
C1—C21—C4 | 107.0 (3) | C11—C12—H12 | 126.2 |
C1—C21—Pd | 126.0 (2) | C12—C13—C14 | 107.4 (3) |
C4—C21—Pd | 127.0 (3) | C12—C13—H13 | 126.3 |
C9—N22—C6 | 106.7 (3) | C14—C13—H13 | 126.3 |
C9—N22—Pd | 125.9 (2) | N23—C14—C15 | 125.3 (3) |
C6—N22—Pd | 127.4 (2) | N23—C14—C13 | 109.1 (3) |
C11—N23—C14 | 106.4 (3) | C15—C14—C13 | 125.6 (3) |
C11—N23—Pd | 126.4 (2) | C14—C15—C16 | 124.5 (3) |
C14—N23—Pd | 127.2 (2) | C14—C15—C15A | 118.4 (3) |
C19—N24—C16 | 106.2 (3) | C16—C15—C15A | 117.1 (3) |
C19—N24—Pd | 127.0 (2) | C15F—C15A—C15B | 118.4 (4) |
C16—N24—Pd | 126.1 (2) | C15F—C15A—C15 | 120.3 (3) |
C20—C1—C21 | 126.6 (3) | C15B—C15A—C15 | 121.3 (3) |
C20—C1—C2 | 124.1 (3) | C15C—C15B—C15A | 120.5 (4) |
C21—C1—C2 | 108.9 (3) | C15C—C15B—H15B | 119.8 |
C2A—C2—C3 | 125.0 (3) | C15A—C15B—H15B | 119.8 |
C2A—C2—C1 | 127.3 (3) | C15D—C15C—C15B | 120.3 (4) |
C3—C2—C1 | 107.1 (3) | C15D—C15C—H15C | 119.8 |
C2B—C2A—C2 | 129.4 (3) | C15B—C15C—H15C | 119.8 |
C2B—C2A—H2A | 115.3 | C15E—C15D—C15C | 120.1 (4) |
C2—C2A—H2A | 115.3 | C15E—C15D—H15D | 120 |
C2A—C2B—C2C | 129.8 (3) | C15C—C15D—H15D | 120 |
C2A—C2B—H2B | 115.1 | C15D—C15E—C15F | 120.3 (4) |
C2C—C2B—H2B | 115.1 | C15D—C15E—H15E | 119.9 |
C3B—C2C—C2B | 123.9 (3) | C15F—C15E—H15E | 119.9 |
C3B—C2C—C25 | 119.4 (3) | C15E—C15F—C15A | 120.5 (4) |
C2B—C2C—C25 | 116.5 (3) | C15E—C15F—H15F | 119.8 |
C3A—C3—C2 | 123.9 (3) | C15A—C15F—H15F | 119.8 |
C3A—C3—C4 | 128.1 (3) | N24—C16—C15 | 127.0 (3) |
C2—C3—C4 | 107.0 (3) | N24—C16—C17 | 109.2 (3) |
C3B—C3A—C3 | 129.9 (3) | C15—C16—C17 | 123.7 (3) |
C3B—C3A—H3A | 115 | C18—C17—C16 | 107.5 (3) |
C3—C3A—H3A | 115 | C18—C17—H17 | 126.2 |
C2C—C3B—C3A | 130.3 (3) | C16—C17—H17 | 126.2 |
C2C—C3B—H3B | 114.8 | C17—C18—C19 | 107.9 (3) |
C3A—C3B—H3B | 114.8 | C17—C18—H18 | 126 |
C5—C4—C21 | 126.1 (3) | C19—C18—H18 | 126 |
C5—C4—C3 | 125.6 (3) | N24—C19—C20 | 126.0 (3) |
C21—C4—C3 | 108.2 (3) | N24—C19—C18 | 109.0 (3) |
C6—C5—C4 | 123.2 (3) | C20—C19—C18 | 124.9 (3) |
C6—C5—C5A | 117.2 (3) | C19—C20—C1 | 122.5 (3) |
C4—C5—C5A | 119.3 (3) | C19—C20—C20A | 117.5 (3) |
C5F—C5A—C5B | 119.0 (4) | C1—C20—C20A | 119.9 (3) |
C5F—C5A—C5 | 122.3 (4) | C20F—C20A—C20B | 119.2 (3) |
C5B—C5A—C5 | 118.7 (3) | C20F—C20A—C20 | 120.6 (3) |
C5C—C5B—C5A | 120.6 (4) | C20B—C20A—C20 | 120.1 (3) |
C5C—C5B—H5B | 119.7 | C20C—C20B—C20A | 120.2 (4) |
C5A—C5B—H5B | 119.7 | C20C—C20B—H20B | 119.9 |
C5D—C5C—C5B | 119.9 (5) | C20A—C20B—H20B | 119.9 |
C5D—C5C—H5C | 120 | C20D—C20C—C20B | 120.6 (4) |
C5B—C5C—H5C | 120 | C20D—C20C—H20C | 119.7 |
C5E—C5D—C5C | 120.1 (4) | C20B—C20C—H20C | 119.7 |
C5E—C5D—H5D | 119.9 | C20C—C20D—C20E | 119.6 (4) |
C5C—C5D—H5D | 119.9 | C20C—C20D—H20D | 120.2 |
C5D—C5E—C5F | 120.5 (5) | C20E—C20D—H20D | 120.2 |
C5D—C5E—H5E | 119.8 | C20D—C20E—C20F | 120.3 (4) |
C5F—C5E—H5E | 119.8 | C20D—C20E—H20E | 119.8 |
C5A—C5F—C5E | 119.9 (5) | C20F—C20E—H20E | 119.8 |
C5A—C5F—H5F | 120.1 | C20A—C20F—C20E | 120.1 (4) |
C5E—C5F—H5F | 120.1 | C20A—C20F—H20F | 119.9 |
C5—C6—N22 | 126.1 (3) | C20E—C20F—H20F | 119.9 |
C5—C6—C7 | 125.3 (3) | C26—C25—C27 | 107.3 (4) |
N22—C6—C7 | 108.6 (3) | C26—C25—C28 | 110.8 (4) |
C8—C7—C6 | 107.9 (3) | C27—C25—C28 | 108.2 (4) |
C8—C7—H7 | 126.1 | C26—C25—C2C | 112.1 (3) |
C6—C7—H7 | 126.1 | C27—C25—C2C | 112.1 (3) |
C7—C8—C9 | 107.8 (3) | C28—C25—C2C | 106.3 (3) |
C7—C8—H8 | 126.1 | C25—C26—H26A | 109.5 |
C9—C8—H8 | 126.1 | C25—C26—H26B | 109.5 |
N22—C9—C10 | 126.9 (3) | H26A—C26—H26B | 109.5 |
N22—C9—C8 | 109.1 (3) | C25—C26—H26C | 109.5 |
C10—C9—C8 | 124.0 (3) | H26A—C26—H26C | 109.5 |
C11—C10—C9 | 125.1 (3) | H26B—C26—H26C | 109.5 |
C11—C10—C10A | 117.7 (3) | C25—C27—H27A | 109.5 |
C9—C10—C10A | 117.2 (3) | C25—C27—H27B | 109.5 |
C10B—C10A—C10F | 118.4 (4) | H27A—C27—H27B | 109.5 |
C10B—C10A—C10 | 121.0 (4) | C25—C27—H27C | 109.5 |
C10F—C10A—C10 | 120.6 (4) | H27A—C27—H27C | 109.5 |
C10A—C10B—C10C | 120.9 (5) | H27B—C27—H27C | 109.5 |
C10A—C10B—H10B | 119.5 | C25—C28—H28A | 109.5 |
C10C—C10B—H10B | 119.5 | C25—C28—H28B | 109.5 |
C10D—C10C—C10B | 120.3 (5) | H28A—C28—H28B | 109.5 |
C10D—C10C—H10C | 119.9 | C25—C28—H28C | 109.5 |
C10B—C10C—H10C | 119.9 | H28A—C28—H28C | 109.5 |
C10E—C10D—C10C | 119.6 (4) | H28B—C28—H28C | 109.5 |
C10E—C10D—H10D | 120.2 | Cl1S—C1S—Cl2S | 91.7 (6) |
C10C—C10D—H10D | 120.2 | Cl1S—C1S—H1S | 113.3 |
C10D—C10E—C10F | 120.8 (5) | Cl2S—C1S—H1S | 113.3 |
C10D—C10E—H10E | 119.6 | Cl1S—C1S—H2S | 113.3 |
C10F—C10E—H10E | 119.6 | Cl2S—C1S—H2S | 113.3 |
C10A—C10F—C10E | 120.0 (5) | H1S—C1S—H2S | 110.7 |
C10A—C10F—H10F | 120 | ||
N22—Pd—C21—C1 | −178.0 (3) | C9—C10—C10A—C10F | −115.8 (4) |
N24—Pd—C21—C1 | 3.9 (3) | C10F—C10A—C10B—C10C | 0.3 (7) |
N22—Pd—C21—C4 | 2.2 (3) | C10—C10A—C10B—C10C | 179.8 (5) |
N24—Pd—C21—C4 | −175.8 (3) | C10A—C10B—C10C—C10D | −1.3 (9) |
C21—Pd—N22—C9 | 178.0 (3) | C10B—C10C—C10D—C10E | 0.9 (9) |
N23—Pd—N22—C9 | −1.1 (3) | C10C—C10D—C10E—C10F | 0.4 (8) |
C21—Pd—N22—C6 | −0.1 (3) | C10B—C10A—C10F—C10E | 1.0 (7) |
N23—Pd—N22—C6 | −179.1 (3) | C10—C10A—C10F—C10E | −178.5 (4) |
N22—Pd—N23—C11 | 3.9 (3) | C10D—C10E—C10F—C10A | −1.4 (7) |
N24—Pd—N23—C11 | −178.0 (3) | C14—N23—C11—C10 | 179.2 (4) |
N22—Pd—N23—C14 | 179.7 (3) | Pd—N23—C11—C10 | −4.4 (5) |
N24—Pd—N23—C14 | −2.3 (3) | C14—N23—C11—C12 | −0.9 (4) |
C21—Pd—N24—C19 | 6.9 (3) | Pd—N23—C11—C12 | 175.6 (2) |
N23—Pd—N24—C19 | −174.0 (3) | C9—C10—C11—N23 | 0.6 (6) |
C21—Pd—N24—C16 | 176.8 (3) | C10A—C10—C11—N23 | 179.6 (4) |
N23—Pd—N24—C16 | −4.2 (3) | C9—C10—C11—C12 | −179.4 (4) |
Pd—C21—C1—C20 | −11.5 (5) | C10A—C10—C11—C12 | −0.4 (6) |
Pd—C21—C1—C2 | 175.4 (2) | N23—C11—C12—C13 | 0.9 (4) |
C1—C2—C3—C3A | 155.2 (3) | C10—C11—C12—C13 | −179.1 (4) |
C2A—C2—C3—C4 | 158.2 (3) | C11—C12—C13—C14 | −0.6 (4) |
C2A—C2—C3—C3A | −32.9 (6) | C11—N23—C14—C15 | −178.5 (3) |
C4—C21—C1—C20 | 168.3 (3) | Pd—N23—C14—C15 | 5.0 (5) |
C20—C1—C2—C3 | −161.6 (3) | C11—N23—C14—C13 | 0.5 (4) |
C20—C1—C2—C2A | 26.8 (6) | Pd—N23—C14—C13 | −175.9 (2) |
C3A—C3—C4—C5 | 22.7 (6) | C12—C13—C14—N23 | 0.1 (4) |
C2—C3—C4—C5 | −169.0 (3) | C12—C13—C14—C15 | 179.1 (4) |
C1—C21—C4—C5 | 176.2 (3) | N23—C14—C15—C16 | −1.1 (6) |
C21—C1—C2—C2A | −160.0 (3) | C13—C14—C15—C16 | −180.0 (4) |
C1—C2—C2A—C2B | −167.3 (4) | N23—C14—C15—C15A | 179.1 (3) |
C2—C2A—C2B—C2C | 6.8 (7) | C13—C14—C15—C15A | 0.3 (5) |
C2A—C2B—C2C—C3B | −12.7 (6) | C14—C15—C15A—C15F | 118.8 (4) |
C2B—C2C—C3B—C3A | −6.5 (7) | C16—C15—C15A—C15F | −60.9 (5) |
C3—C3A—C3B—C2C | 12.4 (7) | C14—C15—C15A—C15B | −61.8 (5) |
C4—C3—C3A—C3B | 178.1 (4) | C16—C15—C15A—C15B | 118.4 (4) |
C3A—C3—C4—C21 | −157.3 (4) | C15F—C15A—C15B—C15C | −0.7 (6) |
C1—C21—C4—C3 | −3.8 (4) | C15—C15A—C15B—C15C | −180.0 (4) |
C4—C21—C1—C2 | −4.8 (4) | C15A—C15B—C15C—C15D | 0.0 (7) |
C21—C1—C2—C3 | 11.7 (4) | C15B—C15C—C15D—C15E | 0.2 (7) |
C3—C2—C2A—C2B | 22.4 (6) | C15C—C15D—C15E—C15F | 0.3 (7) |
C2A—C2B—C2C—C25 | 163.4 (4) | C15D—C15E—C15F—C15A | −1.0 (7) |
C1—C2—C3—C4 | −13.7 (4) | C15B—C15A—C15F—C15E | 1.2 (6) |
C2—C3—C3A—C3B | 11.7 (6) | C15—C15A—C15F—C15E | −179.5 (4) |
C25—C2C—C3B—C3A | 177.6 (4) | C19—N24—C16—C15 | −179.5 (3) |
Pd—C21—C4—C5 | −4.0 (5) | Pd—N24—C16—C15 | 8.9 (5) |
Pd—C21—C4—C3 | 176.0 (2) | C19—N24—C16—C17 | 2.0 (4) |
C2—C3—C4—C21 | 11.0 (4) | Pd—N24—C16—C17 | −169.6 (2) |
C21—C4—C5—C6 | 2.9 (6) | C14—C15—C16—N24 | −6.4 (6) |
C3—C4—C5—C6 | −177.1 (3) | C15A—C15—C16—N24 | 173.4 (3) |
C21—C4—C5—C5A | −171.1 (3) | C14—C15—C16—C17 | 172.0 (4) |
C3—C4—C5—C5A | 8.9 (5) | C15A—C15—C16—C17 | −8.2 (5) |
C6—C5—C5A—C5F | 66.0 (5) | N24—C16—C17—C18 | −0.4 (4) |
C4—C5—C5A—C5F | −119.6 (4) | C15—C16—C17—C18 | −179.0 (4) |
C6—C5—C5A—C5B | −115.0 (4) | C16—C17—C18—C19 | −1.3 (5) |
C4—C5—C5A—C5B | 59.4 (5) | C16—N24—C19—C20 | 176.3 (3) |
C5F—C5A—C5B—C5C | 0.1 (6) | Pd—N24—C19—C20 | −12.2 (5) |
C5—C5A—C5B—C5C | −178.9 (4) | C16—N24—C19—C18 | −2.7 (4) |
C5A—C5B—C5C—C5D | −0.2 (7) | Pd—N24—C19—C18 | 168.7 (3) |
C5B—C5C—C5D—C5E | 0.5 (7) | C17—C18—C19—N24 | 2.6 (5) |
C5C—C5D—C5E—C5F | −0.7 (7) | C17—C18—C19—C20 | −176.5 (4) |
C5B—C5A—C5F—C5E | −0.3 (6) | N24—C19—C20—C1 | 4.8 (6) |
C5—C5A—C5F—C5E | 178.7 (4) | C18—C19—C20—C1 | −176.3 (4) |
C5D—C5E—C5F—C5A | 0.6 (7) | N24—C19—C20—C20A | −179.0 (3) |
C4—C5—C6—N22 | −0.5 (6) | C18—C19—C20—C20A | −0.1 (5) |
C5A—C5—C6—N22 | 173.7 (3) | C21—C1—C20—C19 | 7.7 (6) |
C4—C5—C6—C7 | −179.9 (4) | C2—C1—C20—C19 | 179.8 (3) |
C5A—C5—C6—C7 | −5.8 (6) | C21—C1—C20—C20A | −168.4 (3) |
C9—N22—C6—C5 | −179.1 (4) | C2—C1—C20—C20A | 3.7 (5) |
Pd—N22—C6—C5 | −0.7 (5) | C19—C20—C20A—C20F | 64.3 (5) |
C9—N22—C6—C7 | 0.4 (4) | C1—C20—C20A—C20F | −119.4 (4) |
Pd—N22—C6—C7 | 178.8 (3) | C19—C20—C20A—C20B | −118.5 (4) |
C5—C6—C7—C8 | −179.6 (4) | C1—C20—C20A—C20B | 57.8 (5) |
N22—C6—C7—C8 | 0.8 (5) | C20F—C20A—C20B—C20C | 1.7 (5) |
C6—C7—C8—C9 | −1.7 (5) | C20—C20A—C20B—C20C | −175.6 (3) |
C6—N22—C9—C10 | 176.6 (4) | C20A—C20B—C20C—C20D | −1.0 (6) |
Pd—N22—C9—C10 | −1.8 (6) | C20B—C20C—C20D—C20E | −0.3 (6) |
C6—N22—C9—C8 | −1.5 (4) | C20C—C20D—C20E—C20F | 0.9 (6) |
Pd—N22—C9—C8 | −179.9 (3) | C20B—C20A—C20F—C20E | −1.2 (5) |
C7—C8—C9—N22 | 2.1 (5) | C20—C20A—C20F—C20E | 176.1 (3) |
C7—C8—C9—C10 | −176.1 (4) | C20D—C20E—C20F—C20A | −0.1 (6) |
N22—C9—C10—C11 | 2.7 (7) | C3B—C2C—C25—C26 | −137.4 (4) |
C8—C9—C10—C11 | −179.4 (4) | C2B—C2C—C25—C26 | 46.4 (5) |
N22—C9—C10—C10A | −176.2 (4) | C3B—C2C—C25—C27 | −16.6 (5) |
C8—C9—C10—C10A | 1.6 (6) | C2B—C2C—C25—C27 | 167.2 (4) |
C11—C10—C10A—C10B | −114.4 (5) | C3B—C2C—C25—C28 | 101.4 (4) |
C9—C10—C10A—C10B | 64.6 (6) | C2B—C2C—C25—C28 | −74.8 (4) |
C11—C10—C10A—C10F | 65.1 (5) |