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The title palladacycle, [Pd(C9H12N)Cl(C7H10N2)] or [Pd(DMBA)Cl(DMP)] [DMBA is 2-(dimethyl­amino)benzyl, N(CH3)2–CH2C6H4, and DMP is 4-(dimethyl­amino)pyridine, 4-N(CH3)2C5H4N], crystallizes with three crystallographically independent but conformationally almost identical mol­ecules (A, B and C) in the asymmetric unit. In all three mol­ecules, the Pd atoms are coordinated by slightly distorted square-planar arrays of two N (pyridine and amine), benzyl C and Cl atoms. The pyridine and amine N atoms are positioned trans to one another. The dihedral angles between benzene and pyridine rings are 7.47 (17), 7.34 (16) and 10.83 (15)° in mol­ecules A, B and C, respectively. In the crystal structure, weak intra- and inter­molecular C—H...N and C—H...Cl and C—H...π inter­actions stabilize the structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806045119/sj2150sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806045119/sj2150Isup2.hkl
Contains datablock I

CCDC reference: 630469

Key indicators

  • Single-crystal X-ray study
  • T = 100 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.036
  • wR factor = 0.076
  • Data-to-parameter ratio = 22.5

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT142_ALERT_4_C su on b - Axis Small or Missing (x 100000) ..... 20 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 36
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 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 0 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 0 ALERT type 5 Informative message, check

Computing details top

Data collection: APEX2 (Bruker, 2005); cell refinement: APEX2; data reduction: SAINT (Bruker, 2005); program(s) used to solve structure: SHELXTL (Sheldrick, 1998); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL and PLATON (Spek, 2003).

Chloro[2-(dimethylamino)benzyl-κ2C1,N][4-(dimethylamino)pyridine- κN1]palladium(II) top
Crystal data top
[Pd(C9H12N)Cl(C7H10N2)]F(000) = 2424
Mr = 398.24Dx = 1.616 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 10570 reflections
a = 15.3217 (2) Åθ = 1.5–29.0°
b = 20.5634 (2) ŵ = 1.29 mm1
c = 17.1800 (2) ÅT = 100 K
β = 114.907 (1)°Block, colourless
V = 4909.4 (1) Å30.25 × 0.16 × 0.07 mm
Z = 12
Data collection top
Bruker SMART APEXII CCD area-detector
diffractometer
13045 independent reflections
Radiation source: fine-focus sealed tube10570 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.072
Detector resolution: 8.33 pixels mm-1θmax = 29.0°, θmin = 1.5°
ω scansh = 2020
Absorption correction: multi-scan
(SADABS; Bruker, 2005)
k = 2828
Tmin = 0.737, Tmax = 0.918l = 2323
100404 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.036Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.076H-atom parameters constrained
S = 1.05 w = 1/[σ2(Fo2) + (0.018P)2 + 9.9822P]
where P = (Fo2 + 2Fc2)/3
13045 reflections(Δ/σ)max = 0.001
580 parametersΔρmax = 1.28 e Å3
0 restraintsΔρmin = 0.90 e Å3
Special details top

Experimental. The low-temperature data was collected with the Oxford Cyrosystem Cobra low-temperature attachment.

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Pd1A0.190643 (17)0.716937 (10)0.682258 (14)0.01365 (5)
Cl1A0.27150 (6)0.61631 (3)0.75125 (5)0.01913 (15)
N1A0.28729 (18)0.77418 (12)0.78040 (16)0.0156 (5)
N2A0.09257 (18)0.66646 (11)0.58174 (15)0.0145 (5)
N3A0.09539 (18)0.54035 (11)0.39496 (16)0.0153 (5)
C1A0.1373 (2)0.80227 (14)0.6299 (2)0.0165 (6)
C2A0.1770 (2)0.85517 (15)0.6858 (2)0.0181 (6)
C3A0.1528 (2)0.91912 (15)0.6577 (2)0.0225 (7)
H3AA0.18230.95360.69450.027*
C4A0.0848 (3)0.93120 (16)0.5751 (2)0.0263 (8)
H4AA0.06700.97370.55670.032*
C5A0.0435 (3)0.87982 (16)0.5199 (2)0.0251 (7)
H5AA0.00220.88790.46430.030*
C6A0.0697 (2)0.81612 (15)0.5467 (2)0.0198 (6)
H6AA0.04170.78210.50860.024*
C7A0.2399 (2)0.83852 (14)0.7767 (2)0.0185 (6)
H7AA0.20170.83650.80950.022*
H7AB0.28850.87190.80160.022*
C8A0.3203 (3)0.74785 (16)0.8687 (2)0.0255 (7)
H8AA0.36150.77900.90910.038*
H8AB0.35530.70820.87340.038*
H8AC0.26560.73930.88070.038*
C9A0.3717 (2)0.78229 (15)0.7601 (2)0.0205 (6)
H9AA0.41980.80790.80410.031*
H9AB0.35210.80390.70580.031*
H9AC0.39780.74040.75740.031*
C10A0.0170 (2)0.63866 (14)0.58954 (19)0.0159 (6)
H10A0.00850.64710.63910.019*
C11A0.0482 (2)0.59853 (13)0.52875 (19)0.0150 (6)
H11A0.10030.58190.53680.018*
C12A0.0359 (2)0.58255 (13)0.45379 (19)0.0139 (6)
C13A0.0414 (2)0.61389 (13)0.44456 (19)0.0148 (6)
H13A0.05160.60700.39550.018*
C14A0.1015 (2)0.65462 (14)0.50812 (19)0.0159 (6)
H14A0.15110.67510.49990.019*
C15A0.1774 (2)0.51245 (14)0.4057 (2)0.0186 (6)
H15A0.15510.49110.46030.028*
H15B0.20930.48150.36080.028*
H15C0.22150.54640.40290.028*
C16A0.0801 (2)0.52285 (15)0.3193 (2)0.0201 (7)
H16A0.01460.50930.33670.030*
H16B0.09310.55980.28200.030*
H16C0.12250.48790.28950.030*
Pd1B0.066604 (17)0.279882 (11)0.243404 (14)0.01449 (5)
Cl1B0.03499 (6)0.19058 (4)0.16373 (5)0.02557 (17)
N1B0.16109 (19)0.22226 (12)0.34263 (16)0.0170 (5)
N2B0.02102 (19)0.34143 (12)0.15216 (16)0.0180 (5)
N3B0.2042 (2)0.46501 (13)0.04101 (18)0.0238 (6)
C1B0.1476 (2)0.35190 (14)0.31482 (19)0.0155 (6)
C2B0.2297 (2)0.33139 (15)0.3864 (2)0.0181 (6)
C3B0.2905 (2)0.37473 (16)0.4476 (2)0.0214 (7)
H3BA0.34260.35970.49590.026*
C4B0.2714 (3)0.44112 (16)0.4349 (2)0.0252 (7)
H4BA0.31130.47070.47500.030*
C5B0.1939 (3)0.46318 (15)0.3633 (2)0.0231 (7)
H5BA0.18290.50760.35430.028*
C6B0.1316 (2)0.41879 (14)0.3039 (2)0.0183 (6)
H6BA0.07860.43420.25650.022*
C7B0.2523 (2)0.25946 (15)0.3902 (2)0.0226 (7)
H7BA0.29690.25140.36460.027*
H7BB0.28230.24520.44950.027*
C8B0.1851 (3)0.15952 (15)0.3133 (2)0.0260 (7)
H8BA0.23180.13660.36160.039*
H8BB0.21110.16780.27230.039*
H8BC0.12790.13360.28710.039*
C9B0.1142 (3)0.20872 (15)0.4005 (2)0.0225 (7)
H9BA0.15520.18140.44680.034*
H9BB0.05400.18710.36910.034*
H9BC0.10300.24890.42330.034*
C10B0.0005 (2)0.36192 (15)0.0876 (2)0.0209 (7)
H10B0.05800.34800.08710.025*
C11B0.0577 (2)0.40217 (15)0.0228 (2)0.0224 (7)
H11B0.03950.41450.02030.027*
C12B0.1454 (2)0.42482 (14)0.0217 (2)0.0180 (6)
C13B0.1678 (2)0.40287 (15)0.0891 (2)0.0201 (7)
H13B0.22470.41580.09160.024*
C14B0.1048 (2)0.36228 (15)0.1510 (2)0.0188 (6)
H14B0.12120.34840.19460.023*
C15B0.1751 (3)0.48966 (17)0.1061 (2)0.0307 (8)
H15D0.11270.50940.07870.046*
H15E0.22090.52140.14080.046*
H15F0.17260.45440.14170.046*
C16B0.2975 (3)0.48400 (16)0.0444 (2)0.0304 (8)
H16D0.33380.44580.04520.046*
H16E0.33200.50900.09540.046*
H16F0.28810.50970.00510.046*
Pd1C0.218745 (17)0.231212 (10)0.073454 (14)0.01361 (5)
Cl1C0.30821 (6)0.14343 (4)0.16581 (5)0.02005 (15)
N1C0.11053 (19)0.17102 (12)0.01014 (16)0.0165 (5)
N2C0.31162 (18)0.29897 (12)0.15135 (16)0.0152 (5)
N3C0.4618 (2)0.46578 (12)0.27831 (17)0.0187 (6)
C1C0.1459 (2)0.29885 (15)0.01337 (19)0.0178 (6)
C2C0.0544 (2)0.27815 (14)0.07051 (19)0.0166 (6)
C3C0.0044 (2)0.31733 (15)0.1383 (2)0.0187 (6)
H3CA0.06470.30260.17640.022*
C4C0.0273 (2)0.37860 (15)0.1488 (2)0.0215 (7)
H4CA0.01230.40550.19320.026*
C5C0.1186 (3)0.39952 (15)0.0926 (2)0.0218 (7)
H5CA0.14030.44040.09970.026*
C6C0.1777 (2)0.35932 (15)0.0256 (2)0.0199 (6)
H6CA0.23900.37340.01130.024*
C7C0.0232 (2)0.21290 (15)0.0524 (2)0.0188 (6)
H7CA0.00940.21780.01510.023*
H7CB0.02120.19290.10560.023*
C8C0.1406 (2)0.14436 (15)0.0752 (2)0.0215 (7)
H8CA0.09000.11770.11500.032*
H8CB0.19760.11860.04730.032*
H8CC0.15360.17950.10560.032*
C9C0.0850 (2)0.11620 (14)0.0327 (2)0.0217 (7)
H9CA0.03100.09310.00870.032*
H9CB0.06870.13290.07710.032*
H9CC0.13890.08720.05750.032*
C10C0.2843 (2)0.33425 (14)0.20375 (18)0.0147 (6)
H10C0.22880.32170.20910.018*
C11C0.3334 (2)0.38727 (14)0.24940 (19)0.0151 (6)
H11C0.31200.40870.28590.018*
C12C0.4163 (2)0.40954 (14)0.24120 (19)0.0147 (6)
C13C0.4488 (2)0.36968 (14)0.1916 (2)0.0176 (6)
H13C0.50630.37930.18800.021*
C14C0.3952 (2)0.31674 (14)0.1487 (2)0.0178 (6)
H14C0.41790.29170.11610.021*
C15C0.4245 (2)0.50608 (14)0.3274 (2)0.0214 (7)
H15G0.42810.48250.37680.032*
H15J0.35870.51720.29210.032*
H15H0.46210.54510.34550.032*
C16C0.5372 (2)0.49260 (15)0.2570 (2)0.0234 (7)
H16J0.59160.46390.27740.035*
H16G0.55630.53440.28370.035*
H16H0.51320.49720.19590.035*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pd1A0.01285 (11)0.01455 (10)0.01270 (11)0.00272 (8)0.00456 (9)0.00152 (8)
Cl1A0.0196 (4)0.0155 (3)0.0207 (4)0.0006 (3)0.0070 (3)0.0018 (3)
N1A0.0140 (13)0.0143 (11)0.0148 (12)0.0027 (9)0.0025 (10)0.0031 (9)
N2A0.0126 (13)0.0164 (12)0.0134 (12)0.0015 (9)0.0045 (10)0.0009 (9)
N3A0.0156 (13)0.0152 (12)0.0145 (13)0.0003 (9)0.0056 (11)0.0025 (9)
C1A0.0142 (15)0.0199 (14)0.0170 (15)0.0014 (11)0.0082 (13)0.0019 (11)
C2A0.0162 (16)0.0201 (14)0.0208 (16)0.0004 (12)0.0104 (13)0.0003 (12)
C3A0.0221 (18)0.0191 (15)0.0291 (18)0.0019 (13)0.0135 (15)0.0016 (13)
C4A0.030 (2)0.0222 (16)0.032 (2)0.0068 (14)0.0173 (16)0.0061 (13)
C5A0.0250 (19)0.0306 (17)0.0192 (17)0.0088 (14)0.0087 (15)0.0075 (13)
C6A0.0199 (17)0.0257 (16)0.0163 (16)0.0002 (13)0.0100 (14)0.0002 (12)
C7A0.0212 (17)0.0167 (14)0.0178 (15)0.0026 (12)0.0083 (13)0.0049 (11)
C8A0.033 (2)0.0212 (15)0.0160 (16)0.0069 (14)0.0040 (15)0.0016 (12)
C9A0.0149 (16)0.0207 (15)0.0236 (17)0.0025 (12)0.0058 (13)0.0028 (12)
C10A0.0160 (16)0.0186 (14)0.0141 (14)0.0001 (11)0.0073 (12)0.0000 (11)
C11A0.0133 (15)0.0149 (13)0.0178 (15)0.0007 (11)0.0075 (12)0.0015 (11)
C12A0.0131 (15)0.0124 (13)0.0142 (14)0.0034 (10)0.0038 (12)0.0017 (10)
C13A0.0155 (15)0.0158 (13)0.0128 (14)0.0032 (11)0.0055 (12)0.0002 (10)
C14A0.0124 (15)0.0191 (14)0.0163 (15)0.0004 (11)0.0061 (12)0.0037 (11)
C15A0.0193 (17)0.0163 (14)0.0178 (16)0.0037 (12)0.0053 (13)0.0006 (11)
C16A0.0230 (18)0.0179 (14)0.0181 (16)0.0002 (12)0.0074 (14)0.0048 (12)
Pd1B0.01489 (12)0.01478 (10)0.01449 (11)0.00106 (8)0.00685 (9)0.00080 (8)
Cl1B0.0248 (4)0.0242 (4)0.0267 (4)0.0053 (3)0.0099 (4)0.0065 (3)
N1B0.0199 (14)0.0158 (12)0.0162 (13)0.0028 (10)0.0084 (11)0.0023 (10)
N2B0.0170 (14)0.0203 (13)0.0153 (13)0.0017 (10)0.0055 (11)0.0015 (10)
N3B0.0252 (16)0.0187 (13)0.0210 (15)0.0026 (11)0.0034 (12)0.0012 (10)
C1B0.0159 (16)0.0167 (14)0.0177 (15)0.0004 (11)0.0110 (13)0.0019 (11)
C2B0.0181 (16)0.0192 (14)0.0194 (16)0.0001 (12)0.0103 (13)0.0024 (12)
C3B0.0178 (17)0.0282 (16)0.0187 (16)0.0037 (13)0.0082 (14)0.0018 (12)
C4B0.0268 (19)0.0258 (16)0.0264 (18)0.0083 (14)0.0146 (16)0.0070 (13)
C5B0.0295 (19)0.0178 (15)0.0311 (19)0.0014 (13)0.0216 (16)0.0012 (13)
C6B0.0175 (16)0.0177 (14)0.0219 (16)0.0021 (12)0.0104 (13)0.0026 (12)
C7B0.0134 (16)0.0263 (16)0.0261 (17)0.0044 (12)0.0063 (14)0.0045 (13)
C8B0.033 (2)0.0202 (15)0.0264 (18)0.0086 (14)0.0134 (16)0.0016 (13)
C9B0.0273 (19)0.0205 (15)0.0224 (17)0.0033 (13)0.0132 (15)0.0035 (12)
C10B0.0169 (17)0.0262 (16)0.0188 (16)0.0044 (13)0.0068 (13)0.0039 (12)
C11B0.0258 (19)0.0244 (16)0.0180 (16)0.0003 (13)0.0102 (14)0.0037 (12)
C12B0.0200 (17)0.0126 (13)0.0169 (15)0.0017 (11)0.0035 (13)0.0033 (11)
C13B0.0174 (17)0.0218 (15)0.0185 (16)0.0046 (12)0.0051 (13)0.0019 (12)
C14B0.0167 (16)0.0237 (15)0.0164 (15)0.0003 (12)0.0074 (13)0.0005 (12)
C15B0.033 (2)0.0241 (17)0.0237 (18)0.0025 (15)0.0011 (16)0.0100 (14)
C16B0.0233 (19)0.0216 (16)0.033 (2)0.0055 (14)0.0014 (16)0.0026 (14)
Pd1C0.01330 (11)0.01438 (10)0.01201 (11)0.00092 (8)0.00422 (9)0.00101 (8)
Cl1C0.0203 (4)0.0188 (3)0.0178 (4)0.0029 (3)0.0048 (3)0.0006 (3)
N1C0.0148 (13)0.0165 (12)0.0169 (13)0.0028 (10)0.0055 (11)0.0003 (10)
N2C0.0146 (13)0.0166 (12)0.0136 (12)0.0012 (9)0.0052 (11)0.0006 (9)
N3C0.0210 (15)0.0148 (12)0.0230 (14)0.0033 (10)0.0119 (12)0.0025 (10)
C1C0.0164 (16)0.0202 (14)0.0143 (15)0.0032 (12)0.0039 (13)0.0015 (11)
C2C0.0155 (15)0.0177 (14)0.0160 (15)0.0007 (12)0.0062 (12)0.0010 (11)
C3C0.0149 (16)0.0252 (16)0.0152 (15)0.0014 (12)0.0056 (13)0.0001 (12)
C4C0.0244 (18)0.0225 (15)0.0180 (16)0.0066 (13)0.0093 (14)0.0041 (12)
C5C0.0290 (19)0.0158 (14)0.0205 (16)0.0011 (13)0.0103 (15)0.0005 (12)
C6C0.0202 (17)0.0205 (15)0.0169 (16)0.0016 (12)0.0059 (13)0.0015 (12)
C7C0.0130 (15)0.0225 (15)0.0193 (16)0.0007 (12)0.0053 (13)0.0015 (12)
C8C0.0194 (17)0.0237 (15)0.0205 (17)0.0054 (13)0.0074 (14)0.0077 (12)
C9C0.0200 (17)0.0175 (14)0.0242 (17)0.0060 (12)0.0061 (14)0.0009 (12)
C10C0.0121 (15)0.0191 (14)0.0130 (14)0.0013 (11)0.0054 (12)0.0022 (11)
C11C0.0154 (15)0.0159 (13)0.0148 (14)0.0011 (11)0.0072 (12)0.0010 (11)
C12C0.0148 (15)0.0153 (13)0.0121 (14)0.0005 (11)0.0037 (12)0.0005 (10)
C13C0.0146 (16)0.0202 (14)0.0194 (16)0.0008 (12)0.0084 (13)0.0025 (12)
C14C0.0179 (16)0.0186 (14)0.0168 (15)0.0007 (12)0.0073 (13)0.0025 (11)
C15C0.0248 (18)0.0158 (14)0.0242 (17)0.0011 (12)0.0109 (15)0.0045 (12)
C16C0.0245 (19)0.0193 (15)0.0283 (18)0.0071 (13)0.0130 (15)0.0019 (13)
Geometric parameters (Å, º) top
Pd1A—C1A1.984 (3)C7B—H7BA0.9700
Pd1A—N2A2.033 (2)C7B—H7BB0.9700
Pd1A—N1A2.078 (2)C8B—H8BA0.9600
Pd1A—Cl1A2.4463 (8)C8B—H8BB0.9600
N1A—C9A1.484 (4)C8B—H8BC0.9600
N1A—C8A1.485 (4)C9B—H9BA0.9600
N1A—C7A1.497 (4)C9B—H9BB0.9600
N2A—C10A1.347 (4)C9B—H9BC0.9600
N2A—C14A1.351 (4)C10B—C11B1.373 (4)
N3A—C12A1.353 (4)C10B—H10B0.9300
N3A—C16A1.460 (4)C11B—C12B1.415 (5)
N3A—C15A1.461 (4)C11B—H11B0.9300
C1A—C6A1.397 (4)C12B—C13B1.413 (4)
C1A—C2A1.408 (4)C13B—C14B1.376 (4)
C2A—C3A1.396 (4)C13B—H13B0.9300
C2A—C7A1.489 (4)C14B—H14B0.9300
C3A—C4A1.385 (5)C15B—H15D0.9600
C3A—H3AA0.9300C15B—H15E0.9600
C4A—C5A1.382 (5)C15B—H15F0.9600
C4A—H4AA0.9300C16B—H16D0.9600
C5A—C6A1.391 (4)C16B—H16E0.9600
C5A—H5AA0.9300C16B—H16F0.9600
C6A—H6AA0.9300Pd1C—C1C2.001 (3)
C7A—H7AA0.9700Pd1C—N2C2.038 (2)
C7A—H7AB0.9700Pd1C—N1C2.083 (2)
C8A—H8AA0.9600Pd1C—Cl1C2.4130 (8)
C8A—H8AB0.9600N1C—C8C1.482 (4)
C8A—H8AC0.9600N1C—C9C1.486 (4)
C9A—H9AA0.9600N1C—C7C1.497 (4)
C9A—H9AB0.9600N2C—C14C1.351 (4)
C9A—H9AC0.9600N2C—C10C1.352 (4)
C10A—C11A1.376 (4)N3C—C12C1.362 (4)
C10A—H10A0.9300N3C—C16C1.459 (4)
C11A—C12A1.417 (4)N3C—C15C1.460 (4)
C11A—H11A0.9300C1C—C6C1.383 (4)
C12A—C13A1.415 (4)C1C—C2C1.397 (4)
C13A—C14A1.377 (4)C2C—C3C1.390 (4)
C13A—H13A0.9300C2C—C7C1.500 (4)
C14A—H14A0.9300C3C—C4C1.389 (4)
C15A—H15A0.9600C3C—H3CA0.9300
C15A—H15B0.9600C4C—C5C1.391 (5)
C15A—H15C0.9600C4C—H4CA0.9300
C16A—H16A0.9600C5C—C6C1.397 (4)
C16A—H16B0.9600C5C—H5CA0.9300
C16A—H16C0.9600C6C—H6CA0.9300
Pd1B—C1B1.989 (3)C7C—H7CA0.9700
Pd1B—N2B2.022 (3)C7C—H7CB0.9700
Pd1B—N1B2.080 (2)C8C—H8CA0.9600
Pd1B—Cl1B2.4237 (8)C8C—H8CB0.9600
N1B—C9B1.478 (4)C8C—H8CC0.9600
N1B—C8B1.486 (4)C9C—H9CA0.9600
N1B—C7B1.498 (4)C9C—H9CB0.9600
N2B—C14B1.346 (4)C9C—H9CC0.9600
N2B—C10B1.351 (4)C10C—C11C1.368 (4)
N3B—C12B1.355 (4)C10C—H10C0.9300
N3B—C15B1.458 (4)C11C—C12C1.413 (4)
N3B—C16B1.458 (5)C11C—H11C0.9300
C1B—C6B1.396 (4)C12C—C13C1.415 (4)
C1B—C2B1.403 (4)C13C—C14C1.376 (4)
C2B—C3B1.394 (4)C13C—H13C0.9300
C2B—C7B1.514 (4)C14C—H14C0.9300
C3B—C4B1.394 (5)C15C—H15G0.9600
C3B—H3BA0.9300C15C—H15J0.9600
C4B—C5B1.379 (5)C15C—H15H0.9600
C4B—H4BA0.9300C16C—H16J0.9600
C5B—C6B1.401 (4)C16C—H16G0.9600
C5B—H5BA0.9300C16C—H16H0.9600
C6B—H6BA0.9300
C1A—Pd1A—N2A92.91 (11)H7BA—C7B—H7BB108.3
C1A—Pd1A—N1A83.30 (11)N1B—C8B—H8BA109.5
N2A—Pd1A—N1A176.19 (10)N1B—C8B—H8BB109.5
C1A—Pd1A—Cl1A174.58 (9)H8BA—C8B—H8BB109.5
N2A—Pd1A—Cl1A91.26 (7)N1B—C8B—H8BC109.5
N1A—Pd1A—Cl1A92.50 (7)H8BA—C8B—H8BC109.5
C9A—N1A—C8A109.0 (3)H8BB—C8B—H8BC109.5
C9A—N1A—C7A110.2 (2)N1B—C9B—H9BA109.5
C8A—N1A—C7A108.4 (2)N1B—C9B—H9BB109.5
C9A—N1A—Pd1A105.49 (18)H9BA—C9B—H9BB109.5
C8A—N1A—Pd1A116.26 (19)N1B—C9B—H9BC109.5
C7A—N1A—Pd1A107.38 (18)H9BA—C9B—H9BC109.5
C10A—N2A—C14A116.6 (3)H9BB—C9B—H9BC109.5
C10A—N2A—Pd1A119.4 (2)N2B—C10B—C11B123.6 (3)
C14A—N2A—Pd1A123.9 (2)N2B—C10B—H10B118.2
C12A—N3A—C16A120.9 (3)C11B—C10B—H10B118.2
C12A—N3A—C15A120.2 (2)C10B—C11B—C12B119.9 (3)
C16A—N3A—C15A119.0 (2)C10B—C11B—H11B120.0
C6A—C1A—C2A117.5 (3)C12B—C11B—H11B120.0
C6A—C1A—Pd1A129.1 (2)N3B—C12B—C13B122.4 (3)
C2A—C1A—Pd1A113.4 (2)N3B—C12B—C11B121.5 (3)
C3A—C2A—C1A121.1 (3)C13B—C12B—C11B116.1 (3)
C3A—C2A—C7A122.7 (3)C14B—C13B—C12B119.6 (3)
C1A—C2A—C7A116.1 (3)C14B—C13B—H13B120.2
C4A—C3A—C2A119.9 (3)C12B—C13B—H13B120.2
C4A—C3A—H3AA120.0N2B—C14B—C13B123.9 (3)
C2A—C3A—H3AA120.0N2B—C14B—H14B118.0
C5A—C4A—C3A119.7 (3)C13B—C14B—H14B118.0
C5A—C4A—H4AA120.1N3B—C15B—H15D109.5
C3A—C4A—H4AA120.1N3B—C15B—H15E109.5
C4A—C5A—C6A120.5 (3)H15D—C15B—H15E109.5
C4A—C5A—H5AA119.7N3B—C15B—H15F109.5
C6A—C5A—H5AA119.7H15D—C15B—H15F109.5
C5A—C6A—C1A121.2 (3)H15E—C15B—H15F109.5
C5A—C6A—H6AA119.4N3B—C16B—H16D109.5
C1A—C6A—H6AA119.4N3B—C16B—H16E109.5
C2A—C7A—N1A109.6 (2)H16D—C16B—H16E109.5
C2A—C7A—H7AA109.7N3B—C16B—H16F109.5
N1A—C7A—H7AA109.7H16D—C16B—H16F109.5
C2A—C7A—H7AB109.7H16E—C16B—H16F109.5
N1A—C7A—H7AB109.7C1C—Pd1C—N2C91.73 (11)
H7AA—C7A—H7AB108.2C1C—Pd1C—N1C82.36 (11)
N1A—C8A—H8AA109.5N2C—Pd1C—N1C172.76 (10)
N1A—C8A—H8AB109.5C1C—Pd1C—Cl1C173.87 (9)
H8AA—C8A—H8AB109.5N2C—Pd1C—Cl1C91.92 (7)
N1A—C8A—H8AC109.5N1C—Pd1C—Cl1C94.34 (7)
H8AA—C8A—H8AC109.5C8C—N1C—C9C108.9 (2)
H8AB—C8A—H8AC109.5C8C—N1C—C7C110.2 (2)
N1A—C9A—H9AA109.5C9C—N1C—C7C108.0 (2)
N1A—C9A—H9AB109.5C8C—N1C—Pd1C109.26 (19)
H9AA—C9A—H9AB109.5C9C—N1C—Pd1C114.09 (19)
N1A—C9A—H9AC109.5C7C—N1C—Pd1C106.39 (17)
H9AA—C9A—H9AC109.5C14C—N2C—C10C116.1 (3)
H9AB—C9A—H9AC109.5C14C—N2C—Pd1C124.9 (2)
N2A—C10A—C11A124.0 (3)C10C—N2C—Pd1C118.5 (2)
N2A—C10A—H10A118.0C12C—N3C—C16C120.4 (3)
C11A—C10A—H10A118.0C12C—N3C—C15C120.3 (3)
C10A—C11A—C12A119.7 (3)C16C—N3C—C15C118.3 (2)
C10A—C11A—H11A120.1C6C—C1C—C2C118.7 (3)
C12A—C11A—H11A120.1C6C—C1C—Pd1C128.1 (2)
N3A—C12A—C13A122.8 (3)C2C—C1C—Pd1C113.1 (2)
N3A—C12A—C11A121.4 (3)C3C—C2C—C1C121.1 (3)
C13A—C12A—C11A115.8 (3)C3C—C2C—C7C122.7 (3)
C14A—C13A—C12A120.0 (3)C1C—C2C—C7C116.1 (3)
C14A—C13A—H13A120.0C4C—C3C—C2C119.8 (3)
C12A—C13A—H13A120.0C4C—C3C—H3CA120.1
N2A—C14A—C13A123.7 (3)C2C—C3C—H3CA120.1
N2A—C14A—H14A118.2C3C—C4C—C5C119.6 (3)
C13A—C14A—H14A118.2C3C—C4C—H4CA120.2
N3A—C15A—H15A109.5C5C—C4C—H4CA120.2
N3A—C15A—H15B109.5C4C—C5C—C6C120.2 (3)
H15A—C15A—H15B109.5C4C—C5C—H5CA119.9
N3A—C15A—H15C109.5C6C—C5C—H5CA119.9
H15A—C15A—H15C109.5C1C—C6C—C5C120.6 (3)
H15B—C15A—H15C109.5C1C—C6C—H6CA119.7
N3A—C16A—H16A109.5C5C—C6C—H6CA119.7
N3A—C16A—H16B109.5N1C—C7C—C2C108.5 (2)
H16A—C16A—H16B109.5N1C—C7C—H7CA110.0
N3A—C16A—H16C109.5C2C—C7C—H7CA110.0
H16A—C16A—H16C109.5N1C—C7C—H7CB110.0
H16B—C16A—H16C109.5C2C—C7C—H7CB110.0
C1B—Pd1B—N2B92.89 (11)H7CA—C7C—H7CB108.4
C1B—Pd1B—N1B83.13 (11)N1C—C8C—H8CA109.5
N2B—Pd1B—N1B175.97 (10)N1C—C8C—H8CB109.5
C1B—Pd1B—Cl1B176.38 (9)H8CA—C8C—H8CB109.5
N2B—Pd1B—Cl1B88.72 (8)N1C—C8C—H8CC109.5
N1B—Pd1B—Cl1B95.22 (7)H8CA—C8C—H8CC109.5
C9B—N1B—C8B108.9 (2)H8CB—C8C—H8CC109.5
C9B—N1B—C7B109.6 (2)N1C—C9C—H9CA109.5
C8B—N1B—C7B108.7 (3)N1C—C9C—H9CB109.5
C9B—N1B—Pd1B106.91 (19)H9CA—C9C—H9CB109.5
C8B—N1B—Pd1B113.8 (2)N1C—C9C—H9CC109.5
C7B—N1B—Pd1B108.88 (18)H9CA—C9C—H9CC109.5
C14B—N2B—C10B116.7 (3)H9CB—C9C—H9CC109.5
C14B—N2B—Pd1B121.9 (2)N2C—C10C—C11C124.1 (3)
C10B—N2B—Pd1B121.3 (2)N2C—C10C—H10C118.0
C12B—N3B—C15B120.4 (3)C11C—C10C—H10C118.0
C12B—N3B—C16B120.5 (3)C10C—C11C—C12C120.0 (3)
C15B—N3B—C16B119.1 (3)C10C—C11C—H11C120.0
C6B—C1B—C2B117.1 (3)C12C—C11C—H11C120.0
C6B—C1B—Pd1B128.5 (2)N3C—C12C—C11C122.2 (3)
C2B—C1B—Pd1B114.4 (2)N3C—C12C—C13C122.2 (3)
C3B—C2B—C1B122.4 (3)C11C—C12C—C13C115.6 (3)
C3B—C2B—C7B121.6 (3)C14C—C13C—C12C119.9 (3)
C1B—C2B—C7B115.8 (3)C14C—C13C—H13C120.0
C2B—C3B—C4B118.6 (3)C12C—C13C—H13C120.0
C2B—C3B—H3BA120.7N2C—C14C—C13C123.8 (3)
C4B—C3B—H3BA120.7N2C—C14C—H14C118.1
C5B—C4B—C3B120.5 (3)C13C—C14C—H14C118.1
C5B—C4B—H4BA119.8N3C—C15C—H15G109.5
C3B—C4B—H4BA119.8N3C—C15C—H15J109.5
C4B—C5B—C6B120.1 (3)H15G—C15C—H15J109.5
C4B—C5B—H5BA119.9N3C—C15C—H15H109.5
C6B—C5B—H5BA119.9H15G—C15C—H15H109.5
C1B—C6B—C5B121.1 (3)H15J—C15C—H15H109.5
C1B—C6B—H6BA119.4N3C—C16C—H16J109.5
C5B—C6B—H6BA119.4N3C—C16C—H16G109.5
N1B—C7B—C2B109.3 (3)H16J—C16C—H16G109.5
N1B—C7B—H7BA109.8N3C—C16C—H16H109.5
C2B—C7B—H7BA109.8H16J—C16C—H16H109.5
N1B—C7B—H7BB109.8H16G—C16C—H16H109.5
C2B—C7B—H7BB109.8
C1A—Pd1A—N1A—C9A93.5 (2)C2B—C1B—C6B—C5B1.3 (4)
Cl1A—Pd1A—N1A—C9A83.05 (18)Pd1B—C1B—C6B—C5B176.6 (2)
C1A—Pd1A—N1A—C8A145.6 (2)C4B—C5B—C6B—C1B1.5 (5)
Cl1A—Pd1A—N1A—C8A37.8 (2)C9B—N1B—C7B—C2B85.8 (3)
C1A—Pd1A—N1A—C7A24.0 (2)C8B—N1B—C7B—C2B155.3 (3)
Cl1A—Pd1A—N1A—C7A159.40 (18)Pd1B—N1B—C7B—C2B30.9 (3)
C1A—Pd1A—N2A—C10A102.5 (2)C3B—C2B—C7B—N1B156.7 (3)
Cl1A—Pd1A—N2A—C10A81.0 (2)C1B—C2B—C7B—N1B27.3 (4)
C1A—Pd1A—N2A—C14A82.5 (2)C14B—N2B—C10B—C11B0.2 (5)
Cl1A—Pd1A—N2A—C14A94.1 (2)Pd1B—N2B—C10B—C11B178.1 (2)
N2A—Pd1A—C1A—C6A10.7 (3)N2B—C10B—C11B—C12B0.5 (5)
N1A—Pd1A—C1A—C6A168.9 (3)C15B—N3B—C12B—C13B176.1 (3)
N2A—Pd1A—C1A—C2A171.3 (2)C16B—N3B—C12B—C13B4.1 (4)
N1A—Pd1A—C1A—C2A9.1 (2)C15B—N3B—C12B—C11B4.3 (4)
C6A—C1A—C2A—C3A2.8 (5)C16B—N3B—C12B—C11B175.5 (3)
Pd1A—C1A—C2A—C3A175.5 (2)C10B—C11B—C12B—N3B179.5 (3)
C6A—C1A—C2A—C7A173.0 (3)C10B—C11B—C12B—C13B0.8 (4)
Pd1A—C1A—C2A—C7A8.7 (4)N3B—C12B—C13B—C14B179.8 (3)
C1A—C2A—C3A—C4A3.5 (5)C11B—C12B—C13B—C14B0.6 (4)
C7A—C2A—C3A—C4A172.1 (3)C10B—N2B—C14B—C13B0.5 (5)
C2A—C3A—C4A—C5A2.0 (5)Pd1B—N2B—C14B—C13B178.4 (2)
C3A—C4A—C5A—C6A0.0 (5)C12B—C13B—C14B—N2B0.1 (5)
C4A—C5A—C6A—C1A0.6 (5)C1C—Pd1C—N1C—C8C89.5 (2)
C2A—C1A—C6A—C5A0.7 (5)Cl1C—Pd1C—N1C—C8C85.34 (19)
Pd1A—C1A—C6A—C5A177.2 (3)C1C—Pd1C—N1C—C9C148.4 (2)
C3A—C2A—C7A—N1A155.1 (3)Cl1C—Pd1C—N1C—C9C36.8 (2)
C1A—C2A—C7A—N1A29.1 (4)C1C—Pd1C—N1C—C7C29.4 (2)
C9A—N1A—C7A—C2A80.6 (3)Cl1C—Pd1C—N1C—C7C155.75 (18)
C8A—N1A—C7A—C2A160.2 (3)C1C—Pd1C—N2C—C14C90.6 (3)
Pd1A—N1A—C7A—C2A33.9 (3)Cl1C—Pd1C—N2C—C14C84.5 (2)
C14A—N2A—C10A—C11A1.7 (4)C1C—Pd1C—N2C—C10C82.0 (2)
Pd1A—N2A—C10A—C11A173.7 (2)Cl1C—Pd1C—N2C—C10C103.0 (2)
N2A—C10A—C11A—C12A2.2 (4)N2C—Pd1C—C1C—C6C22.5 (3)
C16A—N3A—C12A—C13A2.5 (4)N1C—Pd1C—C1C—C6C161.7 (3)
C15A—N3A—C12A—C13A176.4 (3)N2C—Pd1C—C1C—C2C162.0 (2)
C16A—N3A—C12A—C11A178.2 (3)N1C—Pd1C—C1C—C2C13.8 (2)
C15A—N3A—C12A—C11A3.0 (4)C6C—C1C—C2C—C3C0.3 (5)
C10A—C11A—C12A—N3A176.2 (3)Pd1C—C1C—C2C—C3C176.3 (2)
C10A—C11A—C12A—C13A4.4 (4)C6C—C1C—C2C—C7C178.4 (3)
N3A—C12A—C13A—C14A177.7 (3)Pd1C—C1C—C2C—C7C5.6 (4)
C11A—C12A—C13A—C14A2.9 (4)C1C—C2C—C3C—C4C1.1 (5)
C10A—N2A—C14A—C13A3.4 (4)C7C—C2C—C3C—C4C176.9 (3)
Pd1A—N2A—C14A—C13A171.7 (2)C2C—C3C—C4C—C5C1.5 (5)
C12A—C13A—C14A—N2A1.1 (4)C3C—C4C—C5C—C6C0.5 (5)
C1B—Pd1B—N1B—C9B96.9 (2)C2C—C1C—C6C—C5C1.4 (5)
Cl1B—Pd1B—N1B—C9B79.86 (19)Pd1C—C1C—C6C—C5C176.6 (2)
C1B—Pd1B—N1B—C8B142.8 (2)C4C—C5C—C6C—C1C0.9 (5)
Cl1B—Pd1B—N1B—C8B40.4 (2)C8C—N1C—C7C—C2C79.5 (3)
C1B—Pd1B—N1B—C7B21.4 (2)C9C—N1C—C7C—C2C161.7 (2)
Cl1B—Pd1B—N1B—C7B161.82 (19)Pd1C—N1C—C7C—C2C38.8 (3)
C1B—Pd1B—N2B—C14B96.0 (2)C3C—C2C—C7C—N1C151.3 (3)
Cl1B—Pd1B—N2B—C14B80.7 (2)C1C—C2C—C7C—N1C30.6 (4)
C1B—Pd1B—N2B—C10B86.2 (3)C14C—N2C—C10C—C11C3.3 (4)
Cl1B—Pd1B—N2B—C10B97.1 (2)Pd1C—N2C—C10C—C11C170.0 (2)
N2B—Pd1B—C1B—C6B8.3 (3)N2C—C10C—C11C—C12C2.1 (5)
N1B—Pd1B—C1B—C6B171.0 (3)C16C—N3C—C12C—C11C169.9 (3)
N2B—Pd1B—C1B—C2B173.8 (2)C15C—N3C—C12C—C11C1.1 (4)
N1B—Pd1B—C1B—C2B6.9 (2)C16C—N3C—C12C—C13C9.9 (4)
C6B—C1B—C2B—C3B3.7 (5)C15C—N3C—C12C—C13C178.7 (3)
Pd1B—C1B—C2B—C3B174.5 (2)C10C—C11C—C12C—N3C173.1 (3)
C6B—C1B—C2B—C7B172.2 (3)C10C—C11C—C12C—C13C6.6 (4)
Pd1B—C1B—C2B—C7B9.6 (4)N3C—C12C—C13C—C14C173.8 (3)
C1B—C2B—C3B—C4B3.1 (5)C11C—C12C—C13C—C14C6.0 (4)
C7B—C2B—C3B—C4B172.6 (3)C10C—N2C—C14C—C13C3.9 (4)
C2B—C3B—C4B—C5B0.1 (5)Pd1C—N2C—C14C—C13C168.8 (2)
C3B—C4B—C5B—C6B2.1 (5)C12C—C13C—C14C—N2C0.8 (5)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C7A—H7AB···N3Ai0.972.573.519 (4)167
C8A—H8AB···Cl1A0.962.713.267 (3)117
C5B—H5BA···Cl1Cii0.932.833.738 (3)168
C15A—H15B···Cl1Aiii0.962.673.617 (3)171
C6B—H6BA···N2B0.932.623.108 (4)113
C8B—H8BA···N3Biv0.962.603.482 (4)153
C8B—H8BC···Cl1B0.962.763.329 (4)118
C3C—H3CA···Cl1Cv0.932.823.476 (3)129
C9C—H9CC···Cl1C0.962.733.264 (3)116
C9A—H9AB···Cg5ii0.962.763.580 (3)143
C11A—H11A···Cg4iii0.932.743.522 (4)142
C15A—H15A···Cg1iii0.963.023.537 (3)116
C9B—H9BB···Cg3iii0.962.983.766 (5)140
C10B—H10B···Cg50.933.113.693 (4)122
C11B—H11B···Cg50.933.003.625 (4)126
C6C—H6CA···Cg20.932.993.700 (3)134
C11C—H11C···Cg40.932.613.414 (4)145
Symmetry codes: (i) x+1/2, y+3/2, z+1/2; (ii) x+1/2, y+1/2, z+1/2; (iii) x, y+1, z+1; (iv) x+1/2, y+1/2, z+1/2; (v) x1/2, y+1/2, z1/2.
 

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