The title compound, [Pd(C14H12O2P)2]·CH2Cl2, consists of mononuclear [(Ph2PCH2COO)2Pd] complexes and dichloromethane molecules in a 1:1 molar ratio. The two (diphenylphosphino)acetate ligands are coordinated to the central Pd atom by their P and O atoms, forming five-membered chelate rings. The PdII atom has a distorted square-planar configuration [Pd—O = 2.076 (3) and 2.082 (3) Å, and Pd—P = 2.214 (1) and 2.216 (1) Å].
Supporting information
CCDC reference: 276262
Key indicators
- Single-crystal X-ray study
- T = 273 K
- Mean (C-C) = 0.007 Å
- R factor = 0.048
- wR factor = 0.097
- Data-to-parameter ratio = 14.9
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Pd1 - P2 .. 5.15 su
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C29
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1
C28 H24 O4 P2 Pd
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2
C H2 Cl2
0 ALERT level A = In general: serious problem
0 ALERT level B = Potentially serious problem
4 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
3 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1996); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL/PC (Sheldrick, 1990); software used to prepare material for publication: SHELXTL/PC.
Bis[(diphenylphosphino)acetato-
κ2O,
P]palladium(II)
dichloromethane solvate
top
Crystal data top
[Pd(C14H12O2P)2]·CH2Cl2 | F(000) = 1368 |
Mr = 677.74 | Dx = 1.586 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2y bc | Cell parameters from 7367 reflections |
a = 10.658 (2) Å | θ = 4–26° |
b = 17.943 (4) Å | µ = 0.99 mm−1 |
c = 16.618 (6) Å | T = 273 K |
β = 116.72 (2)° | Block, red |
V = 2838.6 (13) Å3 | 0.27 × 0.22 × 0.13 mm |
Z = 4 | |
Data collection top
Bruker SMART CCD area-detector diffractometer | 5119 independent reflections |
Radiation source: fine-focus sealed tube | 4508 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.030 |
ω scans | θmax = 25.2°, θmin = 1.8° |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | h = −10→12 |
Tmin = 0.775, Tmax = 0.879 | k = −21→21 |
14955 measured reflections | l = −19→11 |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.048 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.098 | H-atom parameters constrained |
S = 1.17 | w = 1/[σ2(Fo2) + (0.0322P)2 + 2.9516P] where P = (Fo2 + 2Fc2)/3 |
5119 reflections | (Δ/σ)max = 0.002 |
343 parameters | Δρmax = 0.49 e Å−3 |
0 restraints | Δρmin = −0.63 e Å−3 |
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. |
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 | x | y | z | Uiso*/Ueq | |
Pd1 | 0.25868 (3) | −0.504138 (15) | −0.091719 (19) | 0.02900 (10) | |
P1 | 0.11079 (11) | −0.51703 (6) | −0.23625 (7) | 0.0314 (2) | |
P2 | 0.27495 (10) | −0.38107 (6) | −0.08081 (7) | 0.0310 (2) | |
O1 | 0.1382 (4) | −0.72113 (17) | −0.1682 (2) | 0.0647 (10) | |
O2 | 0.2372 (3) | −0.61943 (14) | −0.09139 (18) | 0.0379 (7) | |
O3 | 0.5155 (3) | −0.43620 (17) | 0.16868 (19) | 0.0495 (8) | |
O4 | 0.3877 (3) | −0.50158 (15) | 0.04612 (18) | 0.0395 (7) | |
C1 | 0.1732 (4) | −0.6564 (2) | −0.1653 (3) | 0.0395 (10) | |
C2 | 0.1447 (4) | −0.6139 (2) | −0.2511 (3) | 0.0391 (10) | |
H2A | 0.0641 | −0.6351 | −0.3017 | 0.047* | |
H2B | 0.2253 | −0.6174 | −0.2633 | 0.047* | |
C3 | 0.2239 (5) | −0.4794 (3) | −0.3520 (3) | 0.0487 (11) | |
H3A | 0.2807 | −0.5211 | −0.3288 | 0.058* | |
C4 | 0.2401 (6) | −0.4354 (3) | −0.4141 (3) | 0.0626 (14) | |
H4A | 0.3069 | −0.4477 | −0.4334 | 0.075* | |
C5 | 0.1583 (6) | −0.3735 (3) | −0.4478 (3) | 0.0672 (15) | |
H5A | 0.1689 | −0.3440 | −0.4903 | 0.081* | |
C6 | 0.0608 (6) | −0.3552 (3) | −0.4188 (4) | 0.0670 (15) | |
H6A | 0.0065 | −0.3125 | −0.4408 | 0.080* | |
C7 | 0.0423 (5) | −0.3993 (2) | −0.3576 (3) | 0.0494 (11) | |
H7A | −0.0251 | −0.3868 | −0.3388 | 0.059* | |
C8 | 0.1243 (4) | −0.4623 (2) | −0.3239 (3) | 0.0340 (9) | |
C9 | −0.1018 (5) | −0.4986 (2) | −0.1849 (3) | 0.0432 (10) | |
H9A | −0.0298 | −0.4913 | −0.1272 | 0.052* | |
C10 | −0.2411 (5) | −0.4958 (2) | −0.2001 (4) | 0.0546 (12) | |
H10A | −0.2624 | −0.4869 | −0.1524 | 0.066* | |
C11 | −0.3468 (5) | −0.5061 (3) | −0.2853 (4) | 0.0631 (15) | |
H11A | −0.4398 | −0.5038 | −0.2952 | 0.076* | |
C12 | −0.3173 (5) | −0.5199 (3) | −0.3562 (4) | 0.0669 (15) | |
H12A | −0.3901 | −0.5274 | −0.4136 | 0.080* | |
C13 | −0.1789 (5) | −0.5226 (3) | −0.3422 (3) | 0.0513 (12) | |
H13A | −0.1587 | −0.5313 | −0.3904 | 0.062* | |
C14 | −0.0703 (4) | −0.5123 (2) | −0.2561 (3) | 0.0367 (9) | |
C15 | 0.4453 (4) | −0.4409 (2) | 0.0875 (3) | 0.0368 (10) | |
C16 | 0.4253 (4) | −0.3724 (2) | 0.0293 (3) | 0.0374 (9) | |
H16A | 0.5093 | −0.3645 | 0.0216 | 0.045* | |
H16B | 0.4125 | −0.3291 | 0.0598 | 0.045* | |
C17 | 0.4120 (5) | −0.3547 (2) | −0.1828 (3) | 0.0456 (11) | |
H17A | 0.4430 | −0.4035 | −0.1679 | 0.055* | |
C18 | 0.4606 (6) | −0.3116 (3) | −0.2316 (3) | 0.0615 (14) | |
H18A | 0.5259 | −0.3312 | −0.2486 | 0.074* | |
C19 | 0.4132 (6) | −0.2401 (3) | −0.2553 (3) | 0.0695 (16) | |
H19A | 0.4467 | −0.2113 | −0.2881 | 0.083* | |
C20 | 0.3173 (6) | −0.2113 (3) | −0.2310 (3) | 0.0665 (15) | |
H20A | 0.2842 | −0.1630 | −0.2482 | 0.080* | |
C21 | 0.2684 (5) | −0.2528 (2) | −0.1808 (3) | 0.0513 (12) | |
H21A | 0.2036 | −0.2325 | −0.1639 | 0.062* | |
C22 | 0.3165 (4) | −0.3249 (2) | −0.1560 (3) | 0.0356 (9) | |
C23 | 0.1142 (5) | −0.3559 (3) | 0.0069 (3) | 0.0503 (12) | |
H23A | 0.1922 | −0.3732 | 0.0574 | 0.060* | |
C24 | −0.0090 (6) | −0.3415 (3) | 0.0118 (4) | 0.0630 (15) | |
H24A | −0.0138 | −0.3489 | 0.0657 | 0.076* | |
C25 | −0.1252 (5) | −0.3160 (3) | −0.0628 (4) | 0.0607 (14) | |
H25A | −0.2088 | −0.3072 | −0.0596 | 0.073* | |
C26 | −0.1167 (5) | −0.3037 (3) | −0.1416 (4) | 0.0564 (13) | |
H26A | −0.1944 | −0.2852 | −0.1914 | 0.068* | |
C27 | 0.0051 (4) | −0.3183 (2) | −0.1480 (3) | 0.0465 (11) | |
H27A | 0.0092 | −0.3106 | −0.2021 | 0.056* | |
C28 | 0.1220 (4) | −0.3448 (2) | −0.0731 (3) | 0.0354 (9) | |
Cl1 | 0.67106 (17) | −0.12547 (9) | −0.04409 (13) | 0.0921 (5) | |
Cl2 | 0.5163 (2) | −0.16840 (10) | 0.05402 (15) | 0.1082 (7) | |
C29 | 0.6163 (6) | −0.1979 (3) | 0.0010 (4) | 0.0741 (16) | |
H29A | 0.6981 | −0.2244 | 0.0442 | 0.089* | |
H29B | 0.5611 | −0.2324 | −0.0468 | 0.089* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Pd1 | 0.03011 (17) | 0.02896 (17) | 0.02843 (17) | 0.00187 (12) | 0.01359 (13) | 0.00339 (12) |
P1 | 0.0323 (5) | 0.0331 (6) | 0.0293 (5) | 0.0012 (4) | 0.0144 (4) | 0.0010 (4) |
P2 | 0.0318 (5) | 0.0316 (5) | 0.0289 (5) | 0.0018 (4) | 0.0131 (4) | 0.0030 (4) |
O1 | 0.094 (3) | 0.0357 (18) | 0.056 (2) | −0.0140 (18) | 0.026 (2) | −0.0041 (15) |
O2 | 0.0387 (15) | 0.0322 (15) | 0.0407 (17) | −0.0003 (12) | 0.0160 (13) | 0.0029 (13) |
O3 | 0.0469 (18) | 0.064 (2) | 0.0290 (17) | −0.0051 (15) | 0.0097 (14) | 0.0033 (14) |
O4 | 0.0435 (16) | 0.0392 (16) | 0.0308 (15) | 0.0018 (13) | 0.0123 (13) | 0.0059 (12) |
C1 | 0.037 (2) | 0.036 (2) | 0.044 (3) | −0.0030 (19) | 0.017 (2) | −0.0029 (19) |
C2 | 0.047 (2) | 0.035 (2) | 0.036 (2) | 0.0019 (19) | 0.019 (2) | −0.0032 (18) |
C3 | 0.055 (3) | 0.054 (3) | 0.045 (3) | 0.003 (2) | 0.029 (2) | 0.003 (2) |
C4 | 0.071 (4) | 0.077 (4) | 0.053 (3) | 0.000 (3) | 0.040 (3) | 0.007 (3) |
C5 | 0.074 (4) | 0.081 (4) | 0.048 (3) | −0.013 (3) | 0.029 (3) | 0.018 (3) |
C6 | 0.069 (4) | 0.058 (3) | 0.064 (4) | 0.007 (3) | 0.022 (3) | 0.027 (3) |
C7 | 0.049 (3) | 0.051 (3) | 0.050 (3) | 0.005 (2) | 0.023 (2) | 0.011 (2) |
C8 | 0.039 (2) | 0.040 (2) | 0.025 (2) | −0.0038 (18) | 0.0163 (18) | 0.0004 (17) |
C9 | 0.042 (2) | 0.039 (2) | 0.047 (3) | −0.0015 (19) | 0.019 (2) | 0.000 (2) |
C10 | 0.055 (3) | 0.049 (3) | 0.071 (4) | −0.002 (2) | 0.039 (3) | 0.000 (2) |
C11 | 0.040 (3) | 0.062 (3) | 0.088 (4) | 0.005 (2) | 0.029 (3) | 0.019 (3) |
C12 | 0.037 (3) | 0.085 (4) | 0.063 (4) | −0.010 (3) | 0.009 (3) | 0.010 (3) |
C13 | 0.042 (3) | 0.071 (3) | 0.040 (3) | −0.004 (2) | 0.018 (2) | 0.002 (2) |
C14 | 0.032 (2) | 0.036 (2) | 0.041 (2) | 0.0033 (17) | 0.0164 (19) | 0.0058 (18) |
C15 | 0.029 (2) | 0.050 (3) | 0.033 (2) | 0.0038 (18) | 0.0150 (19) | 0.0045 (19) |
C16 | 0.037 (2) | 0.040 (2) | 0.031 (2) | −0.0021 (18) | 0.0115 (18) | −0.0006 (18) |
C17 | 0.054 (3) | 0.042 (2) | 0.044 (3) | −0.002 (2) | 0.025 (2) | 0.004 (2) |
C18 | 0.071 (3) | 0.074 (4) | 0.049 (3) | −0.010 (3) | 0.035 (3) | 0.006 (3) |
C19 | 0.091 (4) | 0.073 (4) | 0.046 (3) | −0.026 (3) | 0.032 (3) | 0.012 (3) |
C20 | 0.096 (4) | 0.043 (3) | 0.055 (3) | −0.009 (3) | 0.029 (3) | 0.012 (2) |
C21 | 0.064 (3) | 0.039 (2) | 0.051 (3) | 0.003 (2) | 0.026 (3) | 0.005 (2) |
C22 | 0.042 (2) | 0.034 (2) | 0.029 (2) | −0.0062 (18) | 0.0158 (18) | 0.0015 (17) |
C23 | 0.051 (3) | 0.055 (3) | 0.051 (3) | 0.008 (2) | 0.028 (2) | 0.002 (2) |
C24 | 0.075 (4) | 0.064 (3) | 0.072 (4) | 0.010 (3) | 0.052 (3) | 0.002 (3) |
C25 | 0.049 (3) | 0.057 (3) | 0.091 (4) | 0.010 (2) | 0.045 (3) | −0.004 (3) |
C26 | 0.038 (3) | 0.047 (3) | 0.076 (4) | 0.009 (2) | 0.019 (3) | 0.003 (3) |
C27 | 0.042 (3) | 0.045 (3) | 0.050 (3) | 0.007 (2) | 0.019 (2) | 0.005 (2) |
C28 | 0.034 (2) | 0.032 (2) | 0.042 (2) | 0.0017 (17) | 0.0184 (19) | −0.0003 (18) |
Cl1 | 0.0829 (11) | 0.0883 (11) | 0.1099 (14) | −0.0059 (9) | 0.0478 (10) | 0.0222 (10) |
Cl2 | 0.1594 (18) | 0.0760 (11) | 0.1367 (17) | −0.0077 (11) | 0.1087 (16) | −0.0129 (11) |
C29 | 0.081 (4) | 0.065 (4) | 0.079 (4) | 0.003 (3) | 0.038 (3) | 0.008 (3) |
Geometric parameters (Å, º) top
Pd1—O4 | 2.076 (3) | C11—H11A | 0.9300 |
Pd1—O2 | 2.082 (3) | C12—C13 | 1.388 (7) |
Pd1—P1 | 2.2141 (14) | C12—H12A | 0.9300 |
Pd1—P2 | 2.2161 (11) | C13—C14 | 1.390 (6) |
P1—C14 | 1.808 (4) | C13—H13A | 0.9300 |
P1—C2 | 1.814 (4) | C15—C16 | 1.518 (5) |
P1—C8 | 1.815 (4) | C16—H16A | 0.9700 |
P2—C22 | 1.809 (4) | C16—H16B | 0.9700 |
P2—C28 | 1.813 (4) | C17—C18 | 1.379 (6) |
P2—C16 | 1.817 (4) | C17—C22 | 1.388 (6) |
O1—C1 | 1.214 (5) | C17—H17A | 0.9300 |
O2—C1 | 1.288 (5) | C18—C19 | 1.369 (8) |
O3—C15 | 1.217 (5) | C18—H18A | 0.9300 |
O4—C15 | 1.287 (5) | C19—C20 | 1.360 (8) |
C1—C2 | 1.522 (6) | C19—H19A | 0.9300 |
C2—H2A | 0.9700 | C20—C21 | 1.383 (7) |
C2—H2B | 0.9700 | C20—H20A | 0.9300 |
C3—C4 | 1.371 (6) | C21—C22 | 1.384 (6) |
C3—C8 | 1.373 (6) | C21—H21A | 0.9300 |
C3—H3A | 0.9300 | C23—C24 | 1.375 (6) |
C4—C5 | 1.366 (7) | C23—C28 | 1.383 (6) |
C4—H4A | 0.9300 | C23—H23A | 0.9300 |
C5—C6 | 1.368 (7) | C24—C25 | 1.377 (7) |
C5—H5A | 0.9300 | C24—H24A | 0.9300 |
C6—C7 | 1.370 (7) | C25—C26 | 1.370 (7) |
C6—H6A | 0.9300 | C25—H25A | 0.9300 |
C7—C8 | 1.384 (6) | C26—C27 | 1.375 (6) |
C7—H7A | 0.9300 | C26—H26A | 0.9300 |
C9—C14 | 1.389 (6) | C27—C28 | 1.390 (6) |
C9—C10 | 1.390 (6) | C27—H27A | 0.9300 |
C9—H9A | 0.9300 | Cl1—C29 | 1.727 (5) |
C10—C11 | 1.370 (8) | Cl2—C29 | 1.743 (6) |
C10—H10A | 0.9300 | C29—H29A | 0.9700 |
C11—C12 | 1.371 (8) | C29—H29B | 0.9700 |
| | | |
O4—Pd1—O2 | 92.18 (10) | C13—C12—H12A | 120.0 |
O4—Pd1—P1 | 174.15 (8) | C12—C13—C14 | 119.8 (5) |
O2—Pd1—P1 | 82.74 (8) | C12—C13—H13A | 120.1 |
O4—Pd1—P2 | 84.20 (8) | C14—C13—H13A | 120.1 |
O2—Pd1—P2 | 174.11 (8) | C9—C14—C13 | 119.5 (4) |
P1—Pd1—P2 | 100.61 (4) | C9—C14—P1 | 120.0 (3) |
C14—P1—C2 | 106.34 (19) | C13—C14—P1 | 120.5 (3) |
C14—P1—C8 | 106.98 (19) | O3—C15—O4 | 123.9 (4) |
C2—P1—C8 | 108.48 (19) | O3—C15—C16 | 119.4 (4) |
C14—P1—Pd1 | 111.94 (14) | O4—C15—C16 | 116.7 (3) |
C2—P1—Pd1 | 99.16 (14) | C15—C16—P2 | 112.3 (3) |
C8—P1—Pd1 | 122.63 (13) | C15—C16—H16A | 109.1 |
C22—P2—C28 | 110.87 (19) | P2—C16—H16A | 109.1 |
C22—P2—C16 | 105.61 (19) | C15—C16—H16B | 109.1 |
C28—P2—C16 | 108.16 (19) | P2—C16—H16B | 109.1 |
C22—P2—Pd1 | 122.20 (14) | H16A—C16—H16B | 107.9 |
C28—P2—Pd1 | 108.91 (13) | C18—C17—C22 | 119.7 (4) |
C16—P2—Pd1 | 99.72 (13) | C18—C17—H17A | 120.1 |
C1—O2—Pd1 | 121.4 (3) | C22—C17—H17A | 120.1 |
C15—O4—Pd1 | 121.9 (2) | C19—C18—C17 | 120.5 (5) |
O1—C1—O2 | 123.5 (4) | C19—C18—H18A | 119.8 |
O1—C1—C2 | 120.9 (4) | C17—C18—H18A | 119.8 |
O2—C1—C2 | 115.6 (3) | C20—C19—C18 | 120.0 (5) |
C1—C2—P1 | 108.7 (3) | C20—C19—H19A | 120.0 |
C1—C2—H2A | 109.9 | C18—C19—H19A | 120.0 |
P1—C2—H2A | 109.9 | C19—C20—C21 | 120.8 (5) |
C1—C2—H2B | 109.9 | C19—C20—H20A | 119.6 |
P1—C2—H2B | 109.9 | C21—C20—H20A | 119.6 |
H2A—C2—H2B | 108.3 | C20—C21—C22 | 119.6 (5) |
C4—C3—C8 | 120.4 (5) | C20—C21—H21A | 120.2 |
C4—C3—H3A | 119.8 | C22—C21—H21A | 120.2 |
C8—C3—H3A | 119.8 | C21—C22—C17 | 119.4 (4) |
C5—C4—C3 | 120.2 (5) | C21—C22—P2 | 123.6 (3) |
C5—C4—H4A | 119.9 | C17—C22—P2 | 116.8 (3) |
C3—C4—H4A | 119.9 | C24—C23—C28 | 120.0 (4) |
C4—C5—C6 | 119.8 (5) | C24—C23—H23A | 120.0 |
C4—C5—H5A | 120.1 | C28—C23—H23A | 120.0 |
C6—C5—H5A | 120.1 | C23—C24—C25 | 120.4 (5) |
C5—C6—C7 | 120.6 (5) | C23—C24—H24A | 119.8 |
C5—C6—H6A | 119.7 | C25—C24—H24A | 119.8 |
C7—C6—H6A | 119.7 | C26—C25—C24 | 119.6 (5) |
C6—C7—C8 | 119.7 (5) | C26—C25—H25A | 120.2 |
C6—C7—H7A | 120.1 | C24—C25—H25A | 120.2 |
C8—C7—H7A | 120.1 | C25—C26—C27 | 120.9 (5) |
C3—C8—C7 | 119.3 (4) | C25—C26—H26A | 119.5 |
C3—C8—P1 | 120.3 (3) | C27—C26—H26A | 119.5 |
C7—C8—P1 | 120.2 (3) | C26—C27—C28 | 119.5 (4) |
C14—C9—C10 | 119.9 (4) | C26—C27—H27A | 120.2 |
C14—C9—H9A | 120.0 | C28—C27—H27A | 120.2 |
C10—C9—H9A | 120.0 | C23—C28—C27 | 119.5 (4) |
C11—C10—C9 | 119.8 (5) | C23—C28—P2 | 117.4 (3) |
C11—C10—H10A | 120.1 | C27—C28—P2 | 122.1 (3) |
C9—C10—H10A | 120.1 | Cl1—C29—Cl2 | 113.2 (3) |
C10—C11—C12 | 120.9 (5) | Cl1—C29—H29A | 108.9 |
C10—C11—H11A | 119.6 | Cl2—C29—H29A | 108.9 |
C12—C11—H11A | 119.6 | Cl1—C29—H29B | 108.9 |
C11—C12—C13 | 120.0 (5) | Cl2—C29—H29B | 108.9 |
C11—C12—H12A | 120.0 | H29A—C29—H29B | 107.8 |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
C16—H16A···O2i | 0.97 | 2.43 | 3.269 (5) | 144 |
C27—H27A···O1ii | 0.93 | 2.58 | 3.241 (5) | 129 |
C29—H29A···O1i | 0.97 | 2.24 | 3.186 (6) | 165 |
Symmetry codes: (i) −x+1, −y−1, −z; (ii) −x, y+1/2, −z−1/2. |