Download citation
Download citation
link to html
This study characterizes a new polymorph of the title compound, [CuCl(C18H15P)3], and analyses the influence of the extensive network of weak hydrogen-bonding inter­actions in the generation of this different crystal structure. The compound crystallizes in the centrosymmetric space group C2/c with two crystallographically independent mol­ecules per asymmetric unit, in contrast with the previously determined polymorph which crystallizes in the noncentrosymmetric space group P3 with three crystallographically independent mol­ecules in the asymmetric unit, each with crystallographically imposed C3 symmetry [Gill, Mayerle, Welcker, Lewis, Ucko, Barton, Stowens & Lippard (1976). Inorg. Chem. 15, 1155–1168]. The geometries of the two mol­ecules of the title compound are very similar, with each having an approximately tetra­hedral coordination around the central Cu atom and approximate Cs mol­ecular symmetry. The mol­ecules pack in chains parallel to the crystallographic b axis, connected by C—H...Cl and C—H...π(phenyl) hydrogen bonds.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270108011232/bg3066sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270108011232/bg3066Isup2.hkl
Contains datablock I

CCDC reference: 692656

Comment top

The phenomenon of polymorphism consists of the ability of a chemical substance to adopt more than one crystal structure. Different crystal structures of the same chemical material offer distinct physico-chemical properties (Day et al., 2006). The crystal structure of the title compound, (I), is an example of this. The compound has been determined in five different crystalline arrangements, either pure or in solvated forms. The first one determined was the noncentrosymmetric polymorph (Gill et al., 1976). In this structure, the compound is found in the trigonal space group P3 with three crystallographically independent molecules in the unit cell, each with crystallographically imposed C3 symmetry. The molecular packing is chiral, in which two of the three molecules possess (S) conformations and one an (R) conformation, using the `steering wheel' convention (Albano et al., 1971). The remaining four crystalline arrangements have been found with different solvates. Two, as acetone (Barron et al., 1997) or acetonitrile (Kraüter & Neumüller, 1996) solvates, are found in the centrosymmetric space group P1. The remaining two, both as tetrahydrofuran solvates, crystallize as two polymorphs, a noncentrosymmetric form in P63 (Folting et al., 1987) and a centrosymmetric form in P21/c (Carlson et al., 1996; Kraüter & Neumüller, 1996). This report presents the second known polymorph of the (pure) title compound.

The asymmetric unit of (I) contains two complete independent molecules, 1 and 2. The geometries of the two molecules are very similar; in both, the Cu atom has an approximately tetrahedral coordination geometry made up of three P atoms and one Cl atom. The average root-mean square deviation of the atomic positions for the five central atoms for the superposition of molecules 1 and 2 (atom pairs Cu1/Cu2, Cl1/Cl2, P1/P6, P2/P4 and P3/P5) is 0.078 Å using the quaternion transformation method (Mackay, 1984) in MOLFIT (PLATON; Spek, 2003). The arrangement of the phenyl rings, however, is different between the molecules. The angles about the Cu atom show a distortion, with Cl—Cu—P angles smaller than 108.86 (2)° and P—Cu—P angles larger than 111.18 (3)°, due to the 145° cone angle of the PPh3 (Tollman, 1977) (Table 1). Steric hindrance between the triphenylphosphine ligands is also shown by smaller than usual C—P—C angles, with the smallest two, C311—P3—C321 = 99.87 (12)° and C611—P6—C631 = 99.69 (11)°, being significantly different from the average for C—P—C angles [103.5(1.7)° from 3638 observations in the Cambridge Structural Database (CSD, Version 5.28, November, 2007; Allen, 2002)]. The distances around the Cu atoms are close to the averages found in the CSD for similar tetrahedral ClCuP3 compounds (256 observations): 2.32 (2) Å for Cu—Cl and 2.31 (2) Å for Cu—P distances. The phenyl rings of the PPh3 ligands are arranged in a symmetric fashion, according to the approximate Cs molecular symmetry. One phenyl ring of each triphenylphosphine ligand points in the opposite direction to the Cl atom; the Cl—Cu—P—C torsion angles are about 180°, with the exception of Cl2—Cu2—P6—C621 (see Supplementary Material). The other two phenyl rings cradle the Cl atom, with space to accommodate the neighbouring Cl atom in the crystal packing (see below).

Chains of each molecule of (I), connected by weak non-classical hydrogen bonds, are formed by crystallographic unit-cell translations along the b axis. The molecules pack in a head-to-tail fashion where the Cl atom `head' fits into the spaces between the phenyl rings of the triphenylphosphine ligands of its own molecule and those of neighbouring ones. The interactions generate a network of weak non-classical hydrogen bonds between the molecules, making the packing arrangement interesting (Steiner & Desiraju, 1998; Desiraju & Steiner, 1999; Desiraju, 2002; Steiner, 2002; Brammer, 2004). The hydrogen bonding between the Cl atoms and the H atoms of the neighbouring phenyl groups is shown as filled dashed lines in Fig. 2 and details are given in Table 2. Both atoms Cl1 and Cl2 each participate in five C—H···n hydrogen bonds (n is a lone pair), with three intramolecular and two intermolecular interactions, with the Cl···H distances ranging from 2.61 to 2.93 Å. The sum of the radii is 2.95 Å (Bondi, 1964). Hydrogen bonds of the type C—H···n, where n is in this case the lone pair of the Cl atom, have been identified as influencing molecular packing (Balamurugan et al., 2004). Hydrogen bonds involving the Cl—M moiety are fairly strong, of the same order as those with Cl- interactions (Aullón et al., 1998). Additionally, C—H···π(C6H5) hydrogen bonds are observed, shown as unfilled dashed lines in Fig. 2, with distances ranging from 2.70 to 2.93 Å to the ring centroid (Table 2). These weak bonds are of the order of 5 kJ mol-1 (Tsuzuki et al., 2000). The directionality of the hydrogen bonds distinguishes them from simple van der Waals interactions (Steiner & Desiraju, 1998). Fig. 3 shows a view of the interactions.

Experimental top

The title compound was synthesized by the dissolution of [Cu{P(C6H5)3}3Cl] [Quantity?] in a mixture of methanol and acetone (1:1 v/v) [Quantity?] followed by filtration. Colourless single crystals of (I) were obtained by evaporation of the solution at room temperature.

Refinement top

All H atoms were refined using a riding model, with C—H = 0.93 Å and Uiso(H) = 1.2Ueq(C).

Computing details top

Data collection: APEX2 (Bruker, 2006), COSMO (Bruker, 2006) and BIS (Bruker, 2006); cell refinement: SAINT (Bruker, 2006); data reduction: SAINT (Bruker, 2006), XPREP (Bruker, 2006) and SADABS (Bruker, 2006); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg, 2007); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).

Figures top
[Figure 1] Fig. 1. A view of the molecular structures of (a) molecule 1 and (b) molecule 2 of (I), showing the atom-labelling schemes. Displacement ellipsoids are drawn at the 50% probability level and H atoms are shown as small spheres of arbitrary radii.
[Figure 2] Fig. 2. A close-up view of the hydrogen-bond interactions of (a) molecule 1 and (b) molecule 2 of (I). C—H···Cl interactions are indicated with filled dashed lines and C—H···π interactions by unfilled dashed lines. Cg21 is the centroid of the ring C211–C216, Cg51 of ring C511–C516, Cg23 of ring C231–C236 and Cg13 of ring C131–C136. [Symmetry codes: (i) x, y + 1, z; (ii) -x + 3/2, y + 1/2, -z + 1/2; (iii) -x + 1/2, -y + 1/2, -z; (iv) -x + 3/2, y - 1/2, -z + 1/2; (v) -x+1, y, -z + 1/2; (vi) -x + 1, -y + 1, -z; (vii) x, y -1, z.]
[Figure 3] Fig. 3. Molecule interactions along the crystallographic b direction.
chloridotris(triphenylphosphine-κP)copper(I) top
Crystal data top
[CuCl(C18H15)3]F(000) = 7360
Mr = 885.80Dx = 1.339 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2ycCell parameters from 9812 reflections
a = 43.253 (3) Åθ = 2.2–27.0°
b = 9.9863 (8) ŵ = 0.71 mm1
c = 44.354 (3) ÅT = 150 K
β = 113.496 (4)°Block, colourless
V = 17570 (2) Å30.32 × 0.16 × 0.13 mm
Z = 16
Data collection top
Bruker X8 Kappa APEXII CCD area-detector
diffractometer
25640 independent reflections
Radiation source: fine-focus sealed tube17309 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.075
ϕ and ω scansθmax = 30.1°, θmin = 1.7°
Absorption correction: gaussian
[XPREP (Bruker, 2006) was used to perform the Gaussian numeric absorption correction based on the face-indexed crystal size; SADABS (Bruker, 2006) was used to perform further processing]
h = 6060
Tmin = 0.844, Tmax = 0.927k = 1314
191602 measured reflectionsl = 6262
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)] = 0.052Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.137H-atom parameters constrained
S = 1.02 w = 1/[σ2(Fo2) + (0.0583P)2 + 28.227P]
where P = (Fo2 + 2Fc2)/3
25640 reflections(Δ/σ)max = 0.003
1063 parametersΔρmax = 1.28 e Å3
0 restraintsΔρmin = 0.72 e Å3
Crystal data top
[CuCl(C18H15)3]V = 17570 (2) Å3
Mr = 885.80Z = 16
Monoclinic, C2/cMo Kα radiation
a = 43.253 (3) ŵ = 0.71 mm1
b = 9.9863 (8) ÅT = 150 K
c = 44.354 (3) Å0.32 × 0.16 × 0.13 mm
β = 113.496 (4)°
Data collection top
Bruker X8 Kappa APEXII CCD area-detector
diffractometer
25640 independent reflections
Absorption correction: gaussian
[XPREP (Bruker, 2006) was used to perform the Gaussian numeric absorption correction based on the face-indexed crystal size; SADABS (Bruker, 2006) was used to perform further processing]
17309 reflections with I > 2σ(I)
Tmin = 0.844, Tmax = 0.927Rint = 0.075
191602 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0520 restraints
wR(F2) = 0.137H-atom parameters constrained
S = 1.02 w = 1/[σ2(Fo2) + (0.0583P)2 + 28.227P]
where P = (Fo2 + 2Fc2)/3
25640 reflectionsΔρmax = 1.28 e Å3
1063 parametersΔρmin = 0.72 e Å3
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
xyzUiso*/Ueq
Cu10.633442 (7)0.14830 (3)0.230168 (7)0.01984 (7)
Cu20.365921 (7)0.46499 (3)0.024394 (7)0.01951 (7)
Cl10.646620 (17)0.07635 (6)0.232458 (17)0.02958 (14)
Cl20.344425 (16)0.25841 (6)0.030176 (16)0.02639 (13)
P10.633530 (16)0.21965 (6)0.180356 (16)0.02104 (13)
P20.676264 (16)0.23879 (6)0.276342 (16)0.02049 (13)
P30.580164 (17)0.14105 (7)0.231017 (16)0.02357 (14)
P40.368129 (17)0.57126 (6)0.071620 (16)0.02106 (13)
P50.324664 (16)0.53809 (6)0.025757 (16)0.01983 (13)
P60.419925 (16)0.43443 (6)0.025437 (16)0.02078 (13)
C1110.62341 (6)0.3960 (2)0.17004 (6)0.0246 (5)
C1120.60884 (7)0.4441 (3)0.13796 (7)0.0321 (6)
H1120.60330.38390.12000.039*
C1130.60244 (8)0.5798 (3)0.13219 (8)0.0399 (7)
H1130.59210.61180.11020.048*
C1140.61096 (8)0.6691 (3)0.15814 (9)0.0422 (8)
H1140.60680.76210.15400.051*
C1150.62547 (8)0.6229 (3)0.18998 (8)0.0427 (8)
H1150.63130.68380.20780.051*
C1160.63155 (7)0.4870 (3)0.19588 (7)0.0329 (6)
H1160.64140.45540.21790.039*
C1210.67328 (7)0.1986 (3)0.17529 (6)0.0252 (5)
C1220.68644 (7)0.2966 (3)0.16126 (7)0.0303 (6)
H1220.67480.37910.15420.036*
C1230.71639 (7)0.2740 (3)0.15757 (7)0.0359 (7)
H1230.72550.34170.14850.043*
C1240.73311 (8)0.1525 (3)0.16716 (7)0.0403 (7)
H1240.75330.13610.16410.048*
C1250.72020 (7)0.0556 (3)0.18122 (7)0.0380 (7)
H1250.73170.02730.18780.046*
C1260.69063 (7)0.0784 (3)0.18577 (7)0.0307 (6)
H1260.68230.01230.19600.037*
C1310.60350 (7)0.1327 (2)0.14403 (6)0.0243 (5)
C1320.61322 (9)0.0452 (3)0.12523 (7)0.0401 (7)
H1320.63650.03070.13040.048*
C1330.58884 (10)0.0224 (3)0.09849 (8)0.0515 (10)
H1330.59570.08140.08550.062*
C1340.55521 (9)0.0038 (3)0.09101 (8)0.0463 (9)
H1340.53890.05170.07330.056*
C1350.54503 (8)0.0851 (3)0.10924 (7)0.0424 (8)
H1350.52170.10030.10380.051*
C1360.56913 (7)0.1514 (3)0.13552 (7)0.0338 (6)
H1360.56200.21140.14810.041*
C2110.71766 (6)0.2452 (2)0.27394 (6)0.0223 (5)
C2120.72173 (7)0.3221 (3)0.24928 (7)0.0282 (6)
H2120.70320.37120.23420.034*
C2130.75261 (7)0.3271 (3)0.24672 (7)0.0335 (6)
H2130.75520.38150.23030.040*
C2140.77959 (7)0.2537 (3)0.26782 (7)0.0336 (6)
H2140.80070.25760.26600.040*
C2150.77563 (7)0.1743 (3)0.29155 (8)0.0358 (7)
H2150.79400.12190.30580.043*
C2160.74500 (7)0.1708 (3)0.29469 (7)0.0298 (6)
H2160.74270.11670.31130.036*
C2210.68661 (6)0.1549 (2)0.31605 (6)0.0235 (5)
C2220.68946 (7)0.0157 (3)0.31730 (7)0.0302 (6)
H2220.68600.03320.29790.036*
C2230.69733 (7)0.0518 (3)0.34688 (7)0.0359 (7)
H2230.69980.14640.34760.043*
C2240.70162 (8)0.0180 (3)0.37513 (7)0.0393 (7)
H2240.70670.02850.39520.047*
C2250.69850 (8)0.1555 (3)0.37404 (7)0.0393 (7)
H2250.70130.20370.39340.047*
C2260.69132 (7)0.2239 (3)0.34474 (7)0.0313 (6)
H2260.68960.31870.34430.038*
C2310.66711 (6)0.4101 (2)0.28489 (6)0.0241 (5)
C2320.68572 (7)0.5228 (3)0.28360 (7)0.0288 (6)
H2320.70590.51240.28020.035*
C2330.67457 (8)0.6506 (3)0.28729 (7)0.0357 (7)
H2330.68720.72680.28600.043*
C2340.64576 (8)0.6679 (3)0.29266 (7)0.0408 (7)
H2340.63820.75550.29470.049*
C2350.62765 (8)0.5567 (3)0.29509 (8)0.0385 (7)
H2350.60820.56780.29970.046*
C2360.63799 (7)0.4290 (3)0.29074 (7)0.0323 (6)
H2360.62510.35350.29180.039*
C3110.57677 (7)0.0492 (3)0.26550 (7)0.0274 (6)
C3120.54724 (9)0.0104 (4)0.26361 (9)0.0616 (11)
H3120.52750.00450.24390.074*
C3130.54615 (9)0.0789 (5)0.29040 (9)0.0693 (13)
H3130.52560.11830.28890.083*
C3140.57441 (8)0.0904 (3)0.31900 (8)0.0424 (8)
H3140.57370.13900.33710.051*
C3150.60356 (8)0.0309 (4)0.32101 (8)0.0439 (8)
H3150.62320.03650.34080.053*
C3160.60454 (8)0.0378 (3)0.29422 (7)0.0394 (7)
H3160.62510.07790.29590.047*
C3210.54728 (7)0.0558 (3)0.19646 (7)0.0291 (6)
C3220.51542 (7)0.1087 (3)0.17939 (7)0.0365 (7)
H3220.51000.19480.18500.044*
C3230.49128 (8)0.0362 (4)0.15406 (8)0.0434 (8)
H3230.46950.07320.14240.052*
C3240.49881 (8)0.0886 (3)0.14581 (8)0.0438 (8)
H3240.48230.13840.12870.053*
C3250.53049 (9)0.1404 (3)0.16252 (8)0.0482 (8)
H3250.53570.22660.15680.058*
C3260.55496 (8)0.0692 (3)0.18761 (7)0.0377 (7)
H3260.57690.10580.19870.045*
C3310.56187 (7)0.3057 (3)0.23191 (7)0.0290 (6)
C3320.54994 (10)0.3451 (4)0.25502 (9)0.0595 (11)
H3320.54840.28210.27040.071*
C3330.54006 (12)0.4775 (4)0.25579 (10)0.0740 (14)
H3330.53190.50350.27190.089*
C3340.54188 (9)0.5706 (4)0.23405 (8)0.0521 (9)
H3340.53510.66040.23490.062*
C3350.55354 (9)0.5329 (3)0.21123 (8)0.0453 (8)
H3350.55480.59660.19590.054*
C3360.56371 (8)0.4013 (3)0.21010 (7)0.0370 (7)
H3360.57210.37670.19400.044*
C4110.33075 (7)0.5587 (2)0.08127 (6)0.0235 (5)
C4120.30018 (7)0.5213 (3)0.05674 (7)0.0282 (6)
H4120.29890.50280.03530.034*
C4130.27159 (7)0.5106 (3)0.06315 (7)0.0351 (6)
H4130.25080.48480.04610.042*
C4140.27300 (8)0.5374 (3)0.09434 (8)0.0359 (7)
H4140.25320.53130.09870.043*
C4150.30363 (8)0.5732 (3)0.11922 (7)0.0336 (6)
H4150.30490.59060.14070.040*
C4160.33221 (7)0.5835 (3)0.11275 (7)0.0290 (6)
H4160.35310.60770.12990.035*
C4210.37929 (6)0.7485 (2)0.07604 (6)0.0222 (5)
C4220.36332 (7)0.8472 (2)0.08682 (7)0.0275 (6)
H4220.34560.82320.09330.033*
C4230.37311 (7)0.9810 (3)0.08823 (7)0.0327 (6)
H4230.36171.04770.09510.039*
C4240.39935 (7)1.0169 (3)0.07961 (7)0.0348 (7)
H4240.40611.10800.08090.042*
C4250.41574 (7)0.9205 (3)0.06919 (8)0.0353 (7)
H4250.43410.94460.06370.042*
C4260.40522 (7)0.7881 (3)0.06675 (7)0.0322 (6)
H4260.41590.72290.05860.039*
C4310.40043 (7)0.4990 (3)0.10905 (6)0.0270 (6)
C4320.39652 (8)0.3645 (3)0.11548 (7)0.0357 (7)
H4320.37790.31470.10080.043*
C4330.42005 (10)0.3041 (3)0.14336 (8)0.0485 (9)
H4330.41730.21290.14790.058*
C4340.44744 (10)0.3757 (4)0.16451 (8)0.0525 (10)
H4340.46350.33390.18350.063*
C4350.45141 (9)0.5088 (4)0.15788 (8)0.0473 (8)
H4350.47040.55780.17230.057*
C4360.42797 (7)0.5705 (3)0.13050 (7)0.0343 (6)
H4360.43060.66210.12630.041*
C5110.28122 (6)0.5230 (2)0.02893 (6)0.0207 (5)
C5120.26020 (6)0.6338 (2)0.03248 (6)0.0244 (5)
H5120.26820.72140.03360.029*
C5130.22774 (7)0.6161 (3)0.03432 (7)0.0308 (6)
H5130.21380.69190.03620.037*
C5140.21538 (7)0.4885 (3)0.03350 (7)0.0286 (6)
H5140.19300.47700.03510.034*
C5150.23587 (7)0.3778 (3)0.03032 (7)0.0292 (6)
H5150.22740.29030.02990.035*
C5160.26858 (7)0.3947 (3)0.02779 (6)0.0266 (5)
H5160.28260.31860.02520.032*
C5210.32577 (6)0.7130 (2)0.03780 (6)0.0229 (5)
C5220.33156 (6)0.8109 (3)0.01382 (7)0.0263 (5)
H5220.33590.78460.00810.032*
C5230.33115 (7)0.9468 (3)0.02121 (7)0.0319 (6)
H5230.33481.01220.00460.038*
C5240.32543 (7)0.9856 (3)0.05289 (8)0.0360 (7)
H5240.32501.07800.05820.043*
C5250.32036 (8)0.8896 (3)0.07692 (8)0.0377 (7)
H5250.31680.91610.09860.045*
C5260.32046 (7)0.7539 (3)0.06936 (7)0.0296 (6)
H5260.31690.68880.08600.035*
C5310.32183 (6)0.4413 (2)0.06197 (6)0.0243 (5)
C5320.29156 (8)0.4184 (4)0.08850 (7)0.0464 (8)
H5320.27140.45730.08870.056*
C5330.29020 (9)0.3401 (4)0.11464 (8)0.0556 (10)
H5330.26910.32390.13230.067*
C5340.31902 (9)0.2853 (3)0.11539 (8)0.0442 (8)
H5340.31800.23320.13370.053*
C5360.35075 (7)0.3848 (3)0.06286 (7)0.0303 (6)
H5360.37190.39930.04510.036*
C5350.34914 (8)0.3070 (3)0.08947 (8)0.0386 (7)
H5350.36920.26850.08960.046*
C6110.45717 (6)0.4790 (3)0.06232 (6)0.0237 (5)
C6120.46732 (7)0.3926 (3)0.08925 (7)0.0314 (6)
H6120.45390.31680.08880.038*
C6130.49666 (7)0.4162 (3)0.11649 (7)0.0364 (7)
H6130.50380.35480.13430.044*
C6140.51576 (8)0.5288 (3)0.11792 (7)0.0391 (7)
H6140.53610.54430.13660.047*
C6150.50528 (7)0.6183 (3)0.09231 (7)0.0366 (7)
H6150.51790.69750.09370.044*
C6160.47630 (7)0.5938 (3)0.06435 (7)0.0290 (6)
H6160.46950.65540.04660.035*
C6210.42736 (6)0.5306 (2)0.00631 (6)0.0221 (5)
C6220.40925 (7)0.6491 (2)0.01710 (7)0.0269 (5)
H6220.39460.67900.00730.032*
C6230.41250 (7)0.7240 (3)0.04219 (7)0.0324 (6)
H6230.39940.80270.05000.039*
C6240.43470 (8)0.6839 (3)0.05571 (7)0.0360 (7)
H6240.43750.73640.07230.043*
C6250.45299 (8)0.5666 (3)0.04490 (8)0.0384 (7)
H6250.46810.53840.05440.046*
C6260.44934 (7)0.4904 (3)0.02044 (7)0.0336 (6)
H6260.46190.41010.01330.040*
C6310.43195 (6)0.2644 (2)0.01838 (6)0.0246 (5)
C6320.40668 (7)0.1725 (3)0.00174 (7)0.0297 (6)
H6320.38370.19540.00410.036*
C6330.41519 (8)0.0470 (3)0.00633 (8)0.0397 (7)
H6330.39780.01500.01790.048*
C6340.44846 (7)0.0113 (3)0.00216 (8)0.0371 (7)
H6340.45400.07420.00370.045*
C6350.47364 (7)0.1010 (3)0.01926 (7)0.0345 (6)
H6350.49660.07670.02530.041*
C6360.46576 (7)0.2260 (3)0.02763 (7)0.0302 (6)
H6360.48330.28640.03970.036*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu10.02097 (16)0.01698 (13)0.02166 (16)0.00021 (11)0.00858 (12)0.00041 (11)
Cu20.02002 (15)0.01699 (13)0.02229 (16)0.00060 (11)0.00923 (13)0.00083 (11)
Cl10.0351 (4)0.0175 (3)0.0362 (4)0.0016 (2)0.0143 (3)0.0017 (2)
Cl20.0258 (3)0.0169 (3)0.0382 (4)0.0017 (2)0.0146 (3)0.0018 (2)
P10.0229 (3)0.0190 (3)0.0210 (3)0.0002 (2)0.0085 (3)0.0010 (2)
P20.0225 (3)0.0169 (3)0.0206 (3)0.0011 (2)0.0071 (3)0.0003 (2)
P30.0204 (3)0.0273 (3)0.0236 (3)0.0012 (3)0.0095 (3)0.0039 (3)
P40.0235 (3)0.0177 (3)0.0220 (3)0.0017 (2)0.0091 (3)0.0010 (2)
P50.0185 (3)0.0199 (3)0.0207 (3)0.0003 (2)0.0075 (3)0.0002 (2)
P60.0181 (3)0.0200 (3)0.0244 (3)0.0003 (2)0.0086 (3)0.0005 (2)
C1110.0245 (13)0.0206 (11)0.0284 (14)0.0009 (10)0.0102 (11)0.0032 (10)
C1120.0363 (16)0.0263 (13)0.0310 (15)0.0014 (11)0.0105 (13)0.0062 (11)
C1130.0412 (18)0.0323 (15)0.0441 (18)0.0000 (13)0.0147 (15)0.0160 (13)
C1140.0396 (18)0.0239 (14)0.062 (2)0.0006 (12)0.0195 (16)0.0099 (14)
C1150.050 (2)0.0210 (13)0.051 (2)0.0046 (13)0.0145 (16)0.0076 (13)
C1160.0379 (17)0.0224 (13)0.0318 (15)0.0010 (11)0.0071 (13)0.0010 (11)
C1210.0263 (14)0.0281 (13)0.0210 (13)0.0000 (10)0.0093 (11)0.0019 (10)
C1220.0312 (15)0.0340 (14)0.0258 (14)0.0025 (11)0.0113 (12)0.0017 (11)
C1230.0306 (16)0.0489 (17)0.0302 (15)0.0038 (13)0.0142 (13)0.0072 (13)
C1240.0279 (16)0.061 (2)0.0352 (17)0.0067 (14)0.0159 (14)0.0063 (15)
C1250.0316 (16)0.0480 (18)0.0353 (17)0.0117 (13)0.0142 (14)0.0090 (13)
C1260.0289 (15)0.0331 (14)0.0315 (15)0.0040 (11)0.0135 (12)0.0052 (12)
C1310.0306 (14)0.0194 (11)0.0201 (12)0.0016 (10)0.0071 (11)0.0026 (9)
C1320.0471 (19)0.0309 (15)0.0329 (16)0.0094 (13)0.0059 (14)0.0063 (12)
C1330.071 (3)0.0301 (16)0.0341 (18)0.0168 (15)0.0011 (17)0.0093 (13)
C1340.057 (2)0.0267 (14)0.0331 (17)0.0116 (14)0.0051 (16)0.0032 (12)
C1350.0367 (17)0.055 (2)0.0310 (16)0.0174 (15)0.0090 (14)0.0090 (14)
C1360.0325 (16)0.0453 (17)0.0238 (14)0.0108 (13)0.0114 (12)0.0013 (12)
C2110.0237 (13)0.0198 (11)0.0234 (13)0.0048 (9)0.0093 (11)0.0051 (9)
C2120.0285 (14)0.0272 (13)0.0288 (14)0.0035 (10)0.0112 (12)0.0021 (11)
C2130.0349 (16)0.0351 (15)0.0354 (16)0.0104 (12)0.0191 (13)0.0042 (12)
C2140.0288 (15)0.0349 (15)0.0402 (17)0.0063 (12)0.0171 (13)0.0127 (12)
C2150.0285 (15)0.0371 (15)0.0403 (17)0.0041 (12)0.0122 (13)0.0008 (13)
C2160.0280 (14)0.0279 (13)0.0333 (15)0.0001 (11)0.0122 (12)0.0031 (11)
C2210.0220 (13)0.0237 (12)0.0233 (13)0.0006 (10)0.0075 (11)0.0019 (10)
C2220.0359 (16)0.0261 (13)0.0253 (14)0.0036 (11)0.0086 (12)0.0024 (11)
C2230.0362 (17)0.0308 (14)0.0352 (16)0.0053 (12)0.0085 (13)0.0112 (12)
C2240.0349 (17)0.0522 (19)0.0258 (15)0.0045 (14)0.0069 (13)0.0138 (13)
C2250.0412 (18)0.0529 (19)0.0202 (14)0.0006 (14)0.0085 (13)0.0009 (13)
C2260.0347 (16)0.0302 (14)0.0260 (14)0.0008 (11)0.0087 (12)0.0001 (11)
C2310.0279 (14)0.0198 (11)0.0207 (13)0.0006 (10)0.0057 (11)0.0028 (9)
C2320.0367 (16)0.0230 (12)0.0269 (14)0.0000 (11)0.0130 (12)0.0010 (10)
C2330.0546 (19)0.0182 (12)0.0327 (16)0.0011 (12)0.0158 (14)0.0010 (11)
C2340.056 (2)0.0279 (14)0.0325 (16)0.0109 (13)0.0112 (15)0.0051 (12)
C2350.0390 (17)0.0359 (16)0.0399 (17)0.0092 (13)0.0150 (14)0.0071 (13)
C2360.0328 (16)0.0281 (13)0.0338 (16)0.0008 (11)0.0109 (13)0.0044 (11)
C3110.0212 (13)0.0330 (14)0.0298 (14)0.0005 (10)0.0121 (11)0.0063 (11)
C3120.0361 (19)0.104 (3)0.042 (2)0.020 (2)0.0118 (16)0.025 (2)
C3130.042 (2)0.113 (4)0.052 (2)0.025 (2)0.0171 (19)0.030 (2)
C3140.0462 (19)0.0476 (18)0.0431 (19)0.0048 (15)0.0282 (16)0.0165 (15)
C3150.0331 (17)0.063 (2)0.0325 (17)0.0033 (15)0.0093 (14)0.0177 (15)
C3160.0284 (16)0.0515 (18)0.0363 (17)0.0066 (13)0.0109 (13)0.0126 (14)
C3210.0239 (14)0.0332 (14)0.0301 (15)0.0030 (11)0.0108 (12)0.0090 (11)
C3220.0268 (15)0.0443 (17)0.0379 (17)0.0006 (12)0.0122 (13)0.0042 (13)
C3230.0244 (16)0.059 (2)0.0385 (18)0.0035 (14)0.0033 (14)0.0055 (15)
C3240.0345 (17)0.0485 (19)0.0369 (18)0.0183 (14)0.0022 (14)0.0054 (14)
C3250.052 (2)0.0315 (16)0.0437 (19)0.0057 (14)0.0006 (16)0.0029 (14)
C3260.0370 (17)0.0309 (14)0.0336 (16)0.0002 (12)0.0018 (13)0.0050 (12)
C3310.0225 (13)0.0377 (14)0.0270 (14)0.0065 (11)0.0102 (11)0.0026 (11)
C3320.085 (3)0.062 (2)0.053 (2)0.044 (2)0.049 (2)0.0267 (18)
C3330.107 (4)0.074 (3)0.066 (3)0.058 (3)0.061 (3)0.023 (2)
C3340.063 (2)0.0459 (19)0.0422 (19)0.0292 (17)0.0154 (18)0.0003 (15)
C3350.060 (2)0.0337 (16)0.0407 (18)0.0124 (15)0.0189 (17)0.0037 (14)
C3360.0494 (19)0.0294 (14)0.0355 (16)0.0057 (13)0.0206 (15)0.0017 (12)
C4110.0283 (14)0.0189 (11)0.0266 (13)0.0020 (9)0.0146 (11)0.0009 (9)
C4120.0304 (15)0.0299 (13)0.0239 (14)0.0013 (11)0.0104 (12)0.0002 (11)
C4130.0285 (15)0.0427 (16)0.0341 (16)0.0011 (12)0.0123 (13)0.0009 (13)
C4140.0355 (17)0.0359 (15)0.0432 (18)0.0038 (12)0.0230 (15)0.0029 (13)
C4150.0424 (17)0.0346 (14)0.0305 (15)0.0009 (12)0.0214 (14)0.0011 (12)
C4160.0320 (15)0.0298 (13)0.0249 (14)0.0006 (11)0.0111 (12)0.0013 (11)
C4210.0216 (12)0.0194 (11)0.0212 (12)0.0035 (9)0.0041 (10)0.0014 (9)
C4220.0299 (14)0.0219 (12)0.0308 (14)0.0017 (10)0.0121 (12)0.0022 (10)
C4230.0335 (16)0.0213 (12)0.0409 (17)0.0028 (11)0.0121 (13)0.0043 (11)
C4240.0381 (17)0.0195 (12)0.0390 (17)0.0014 (11)0.0072 (14)0.0007 (11)
C4250.0308 (15)0.0295 (14)0.0458 (18)0.0083 (12)0.0156 (14)0.0008 (13)
C4260.0349 (16)0.0245 (13)0.0407 (17)0.0016 (11)0.0188 (14)0.0018 (12)
C4310.0329 (15)0.0253 (12)0.0237 (13)0.0084 (11)0.0121 (12)0.0005 (10)
C4320.0466 (18)0.0274 (14)0.0337 (16)0.0113 (12)0.0166 (14)0.0038 (12)
C4330.072 (3)0.0362 (17)0.0404 (19)0.0244 (17)0.0259 (19)0.0125 (14)
C4340.063 (2)0.060 (2)0.0274 (17)0.0347 (19)0.0102 (17)0.0087 (15)
C4350.044 (2)0.057 (2)0.0300 (17)0.0164 (16)0.0032 (15)0.0040 (15)
C4360.0374 (17)0.0334 (14)0.0261 (15)0.0086 (12)0.0064 (13)0.0014 (11)
C5110.0215 (12)0.0218 (11)0.0173 (12)0.0000 (9)0.0061 (10)0.0007 (9)
C5120.0217 (13)0.0230 (12)0.0281 (14)0.0016 (10)0.0096 (11)0.0017 (10)
C5130.0250 (14)0.0300 (13)0.0396 (16)0.0031 (11)0.0150 (13)0.0018 (12)
C5140.0206 (13)0.0360 (14)0.0290 (14)0.0020 (11)0.0098 (11)0.0006 (11)
C5150.0277 (14)0.0276 (13)0.0298 (15)0.0044 (11)0.0089 (12)0.0048 (11)
C5160.0249 (14)0.0225 (12)0.0291 (14)0.0012 (10)0.0071 (11)0.0018 (10)
C5210.0172 (12)0.0239 (12)0.0284 (14)0.0006 (9)0.0098 (11)0.0037 (10)
C5220.0242 (13)0.0265 (12)0.0286 (14)0.0025 (10)0.0109 (11)0.0006 (10)
C5230.0295 (15)0.0251 (13)0.0430 (17)0.0056 (11)0.0164 (13)0.0017 (12)
C5240.0298 (15)0.0263 (13)0.0502 (19)0.0014 (11)0.0143 (14)0.0097 (13)
C5250.0401 (17)0.0367 (15)0.0351 (16)0.0012 (13)0.0138 (14)0.0134 (13)
C5260.0314 (15)0.0318 (14)0.0251 (14)0.0008 (11)0.0108 (12)0.0054 (11)
C5310.0234 (13)0.0254 (12)0.0248 (13)0.0012 (10)0.0105 (11)0.0013 (10)
C5320.0303 (17)0.075 (2)0.0288 (16)0.0069 (16)0.0067 (14)0.0136 (16)
C5330.040 (2)0.089 (3)0.0303 (18)0.0051 (19)0.0055 (15)0.0197 (18)
C5340.058 (2)0.0477 (18)0.0315 (17)0.0042 (16)0.0231 (16)0.0121 (14)
C5360.0268 (14)0.0305 (13)0.0346 (15)0.0000 (11)0.0131 (12)0.0019 (11)
C5350.0431 (18)0.0370 (15)0.0443 (18)0.0054 (13)0.0266 (16)0.0051 (13)
C6110.0206 (13)0.0270 (12)0.0242 (13)0.0022 (10)0.0096 (11)0.0009 (10)
C6120.0286 (15)0.0335 (14)0.0308 (15)0.0007 (11)0.0104 (12)0.0020 (11)
C6130.0336 (16)0.0449 (17)0.0249 (15)0.0079 (13)0.0057 (13)0.0036 (12)
C6140.0293 (16)0.0529 (19)0.0298 (16)0.0012 (14)0.0062 (13)0.0102 (14)
C6150.0293 (15)0.0387 (16)0.0385 (17)0.0106 (12)0.0101 (13)0.0120 (13)
C6160.0275 (14)0.0271 (13)0.0318 (15)0.0005 (11)0.0111 (12)0.0002 (11)
C6210.0187 (12)0.0247 (12)0.0232 (13)0.0033 (9)0.0088 (10)0.0025 (10)
C6220.0261 (14)0.0252 (12)0.0324 (15)0.0019 (10)0.0147 (12)0.0007 (11)
C6230.0406 (17)0.0234 (12)0.0320 (15)0.0052 (11)0.0130 (13)0.0028 (11)
C6240.0486 (19)0.0347 (15)0.0271 (15)0.0131 (13)0.0177 (14)0.0022 (12)
C6250.0472 (19)0.0414 (16)0.0402 (17)0.0053 (14)0.0317 (15)0.0045 (13)
C6260.0322 (16)0.0347 (14)0.0404 (17)0.0023 (12)0.0211 (14)0.0018 (12)
C6310.0246 (13)0.0220 (11)0.0281 (14)0.0020 (10)0.0115 (11)0.0017 (10)
C6320.0249 (14)0.0278 (13)0.0395 (16)0.0010 (10)0.0161 (13)0.0055 (11)
C6330.0333 (16)0.0299 (14)0.061 (2)0.0064 (12)0.0241 (16)0.0162 (14)
C6340.0367 (17)0.0258 (13)0.054 (2)0.0039 (12)0.0237 (15)0.0091 (13)
C6350.0273 (15)0.0334 (14)0.0439 (18)0.0053 (12)0.0155 (13)0.0026 (13)
C6360.0229 (14)0.0291 (13)0.0360 (16)0.0015 (11)0.0090 (12)0.0032 (11)
Geometric parameters (Å, º) top
Cu1—Cl12.3070 (7)C325—H3250.9500
Cu1—P32.3208 (7)C326—H3260.9500
Cu1—P12.3228 (7)C331—C3321.376 (4)
Cu1—P22.3274 (7)C331—C3361.384 (4)
Cu2—P42.3159 (7)C332—C3331.395 (5)
Cu2—Cl22.3187 (6)C332—H3320.9500
Cu2—P62.3378 (7)C333—C3341.365 (5)
Cu2—P52.3453 (7)C333—H3330.9500
P1—C1111.828 (2)C334—C3351.352 (5)
P1—C1211.833 (3)C334—H3340.9500
P1—C1311.835 (3)C335—C3361.393 (4)
P2—C2311.830 (2)C335—H3350.9500
P2—C2111.837 (3)C336—H3360.9500
P2—C2211.837 (3)C411—C4121.388 (4)
P3—C3311.833 (3)C411—C4161.394 (4)
P3—C3211.833 (3)C412—C4131.379 (4)
P3—C3111.839 (3)C412—H4120.9500
P4—C4211.824 (2)C413—C4141.386 (4)
P4—C4111.834 (3)C413—H4130.9500
P4—C4311.838 (3)C414—C4151.391 (4)
P5—C5211.832 (2)C414—H4140.9500
P5—C5111.834 (3)C415—C4161.380 (4)
P5—C5311.836 (3)C415—H4150.9500
P6—C6111.835 (3)C416—H4160.9500
P6—C6211.836 (3)C421—C4221.393 (3)
P6—C6311.839 (3)C421—C4261.397 (4)
C111—C1121.392 (4)C422—C4231.396 (4)
C111—C1161.393 (4)C422—H4220.9500
C112—C1131.386 (4)C423—C4241.382 (4)
C112—H1120.9500C423—H4230.9500
C113—C1141.385 (5)C424—C4251.379 (4)
C113—H1130.9500C424—H4240.9500
C114—C1151.377 (5)C425—C4261.389 (4)
C114—H1140.9500C425—H4250.9500
C115—C1161.387 (4)C426—H4260.9500
C115—H1150.9500C431—C4361.389 (4)
C116—H1160.9500C431—C4321.397 (4)
C121—C1261.394 (4)C432—C4331.388 (4)
C121—C1221.397 (4)C432—H4320.9500
C122—C1231.387 (4)C433—C4341.382 (5)
C122—H1220.9500C433—H4330.9500
C123—C1241.389 (4)C434—C4351.387 (5)
C123—H1230.9500C434—H4340.9500
C124—C1251.384 (4)C435—C4361.378 (4)
C124—H1240.9500C435—H4350.9500
C125—C1261.390 (4)C436—H4360.9500
C125—H1250.9500C511—C5121.401 (3)
C126—H1260.9500C511—C5161.402 (3)
C131—C1321.384 (4)C512—C5131.384 (4)
C131—C1361.393 (4)C512—H5120.9500
C132—C1331.406 (4)C513—C5141.388 (4)
C132—H1320.9500C513—H5130.9500
C133—C1341.369 (5)C514—C5151.389 (4)
C133—H1330.9500C514—H5140.9500
C134—C1351.386 (5)C515—C5161.384 (4)
C134—H1340.9500C515—H5150.9500
C135—C1361.384 (4)C516—H5160.9500
C135—H1350.9500C521—C5261.387 (4)
C136—H1360.9500C521—C5221.393 (4)
C211—C2161.389 (4)C522—C5231.394 (4)
C211—C2121.404 (4)C522—H5220.9500
C212—C2131.386 (4)C523—C5241.381 (4)
C212—H2120.9500C523—H5230.9500
C213—C2141.380 (4)C524—C5251.385 (4)
C213—H2130.9500C524—H5240.9500
C214—C2151.382 (4)C525—C5261.395 (4)
C214—H2140.9500C525—H5250.9500
C215—C2161.387 (4)C526—H5260.9500
C215—H2150.9500C531—C5321.386 (4)
C216—H2160.9500C531—C5361.387 (4)
C221—C2261.389 (4)C532—C5331.381 (4)
C221—C2221.395 (3)C532—H5320.9500
C222—C2231.391 (4)C533—C5341.374 (5)
C222—H2220.9500C533—H5330.9500
C223—C2241.380 (4)C534—C5351.368 (4)
C223—H2230.9500C534—H5340.9500
C224—C2251.379 (4)C536—C5351.391 (4)
C224—H2240.9500C536—H5360.9500
C225—C2261.389 (4)C535—H5350.9500
C225—H2250.9500C611—C6121.394 (4)
C226—H2260.9500C611—C6161.396 (4)
C231—C2361.396 (4)C612—C6131.379 (4)
C231—C2321.398 (4)C612—H6120.9500
C232—C2331.397 (4)C613—C6141.382 (4)
C232—H2320.9500C613—H6130.9500
C233—C2341.370 (4)C614—C6151.372 (4)
C233—H2330.9500C614—H6140.9500
C234—C2351.388 (4)C615—C6161.389 (4)
C234—H2340.9500C615—H6150.9500
C235—C2361.390 (4)C616—H6160.9500
C235—H2350.9500C621—C6261.391 (4)
C236—H2360.9500C621—C6221.394 (3)
C311—C3161.363 (4)C622—C6231.393 (4)
C311—C3121.381 (4)C622—H6220.9500
C312—C3131.388 (5)C623—C6241.379 (4)
C312—H3120.9500C623—H6230.9500
C313—C3141.371 (5)C624—C6251.388 (4)
C313—H3130.9500C624—H6240.9500
C314—C3151.365 (4)C625—C6261.385 (4)
C314—H3140.9500C625—H6250.9500
C315—C3161.387 (4)C626—H6260.9500
C315—H3150.9500C631—C6321.392 (4)
C316—H3160.9500C631—C6361.406 (4)
C321—C3221.385 (4)C632—C6331.393 (4)
C321—C3261.388 (4)C632—H6320.9500
C322—C3231.394 (4)C633—C6341.381 (4)
C322—H3220.9500C633—H6330.9500
C323—C3241.373 (5)C634—C6351.381 (4)
C323—H3230.9500C634—H6340.9500
C324—C3251.373 (5)C635—C6361.383 (4)
C324—H3240.9500C635—H6350.9500
C325—C3261.388 (4)C636—H6360.9500
Cl1—Cu1—P3101.44 (3)C324—C325—C326121.2 (3)
Cl1—Cu1—P1104.25 (3)C324—C325—H325119.4
P3—Cu1—P1113.78 (3)C326—C325—H325119.4
Cl1—Cu1—P2104.05 (3)C325—C326—C321119.7 (3)
P3—Cu1—P2116.41 (3)C325—C326—H326120.2
P1—Cu1—P2114.54 (3)C321—C326—H326120.2
P4—Cu2—Cl2100.45 (3)C332—C331—C336117.9 (3)
P4—Cu2—P6111.18 (3)C332—C331—P3124.4 (2)
Cl2—Cu2—P6108.86 (2)C336—C331—P3117.3 (2)
P4—Cu2—P5117.17 (2)C331—C332—C333119.9 (3)
Cl2—Cu2—P5101.23 (2)C331—C332—H332120.0
P6—Cu2—P5115.84 (3)C333—C332—H332120.0
C111—P1—C121102.85 (12)C334—C333—C332121.6 (3)
C111—P1—C131102.75 (12)C334—C333—H333119.2
C121—P1—C131102.03 (12)C332—C333—H333119.2
C111—P1—Cu1116.26 (9)C335—C334—C333118.9 (3)
C121—P1—Cu1116.03 (9)C335—C334—H334120.5
C131—P1—Cu1114.90 (8)C333—C334—H334120.5
C231—P2—C211106.02 (11)C334—C335—C336120.5 (3)
C231—P2—C221102.58 (11)C334—C335—H335119.8
C211—P2—C221101.60 (11)C336—C335—H335119.8
C231—P2—Cu1112.55 (8)C331—C336—C335121.2 (3)
C211—P2—Cu1114.50 (8)C331—C336—H336119.4
C221—P2—Cu1118.09 (8)C335—C336—H336119.4
C331—P3—C321103.70 (13)C412—C411—C416118.8 (2)
C331—P3—C311104.56 (12)C412—C411—P4119.24 (19)
C321—P3—C31199.87 (12)C416—C411—P4122.0 (2)
C331—P3—Cu1114.36 (9)C413—C412—C411120.8 (3)
C321—P3—Cu1116.46 (9)C413—C412—H412119.6
C311—P3—Cu1115.98 (9)C411—C412—H412119.6
C421—P4—C411105.14 (11)C412—C413—C414120.3 (3)
C421—P4—C431102.15 (12)C412—C413—H413119.9
C411—P4—C431100.70 (12)C414—C413—H413119.9
C421—P4—Cu2117.10 (8)C413—C414—C415119.4 (3)
C411—P4—Cu2117.23 (9)C413—C414—H414120.3
C431—P4—Cu2112.30 (8)C415—C414—H414120.3
C521—P5—C511101.61 (11)C416—C415—C414120.2 (3)
C521—P5—C531104.29 (12)C416—C415—H415119.9
C511—P5—C531100.40 (11)C414—C415—H415119.9
C521—P5—Cu2118.35 (8)C415—C416—C411120.5 (3)
C511—P5—Cu2114.58 (8)C415—C416—H416119.7
C531—P5—Cu2115.22 (9)C411—C416—H416119.7
C611—P6—C621101.36 (11)C422—C421—C426117.8 (2)
C611—P6—C63199.69 (12)C422—C421—P4125.3 (2)
C621—P6—C631101.81 (11)C426—C421—P4116.86 (18)
C611—P6—Cu2120.06 (8)C421—C422—C423120.7 (3)
C621—P6—Cu2113.31 (8)C421—C422—H422119.7
C631—P6—Cu2117.74 (8)C423—C422—H422119.7
C112—C111—C116118.6 (2)C424—C423—C422120.3 (3)
C112—C111—P1123.7 (2)C424—C423—H423119.9
C116—C111—P1117.8 (2)C422—C423—H423119.9
C113—C112—C111120.1 (3)C425—C424—C423120.0 (3)
C113—C112—H112119.9C425—C424—H424120.0
C111—C112—H112119.9C423—C424—H424120.0
C114—C113—C112120.6 (3)C424—C425—C426119.6 (3)
C114—C113—H113119.7C424—C425—H425120.2
C112—C113—H113119.7C426—C425—H425120.2
C115—C114—C113119.9 (3)C425—C426—C421121.5 (3)
C115—C114—H114120.1C425—C426—H426119.2
C113—C114—H114120.1C421—C426—H426119.2
C114—C115—C116119.7 (3)C436—C431—C432119.6 (3)
C114—C115—H115120.1C436—C431—P4123.5 (2)
C116—C115—H115120.1C432—C431—P4116.8 (2)
C115—C116—C111121.1 (3)C433—C432—C431119.7 (3)
C115—C116—H116119.5C433—C432—H432120.2
C111—C116—H116119.5C431—C432—H432120.2
C126—C121—C122119.4 (2)C434—C433—C432120.3 (3)
C126—C121—P1117.7 (2)C434—C433—H433119.8
C122—C121—P1122.9 (2)C432—C433—H433119.8
C123—C122—C121120.3 (3)C433—C434—C435119.9 (3)
C123—C122—H122119.9C433—C434—H434120.1
C121—C122—H122119.9C435—C434—H434120.1
C122—C123—C124120.2 (3)C436—C435—C434120.3 (3)
C122—C123—H123119.9C436—C435—H435119.8
C124—C123—H123119.9C434—C435—H435119.8
C125—C124—C123119.6 (3)C435—C436—C431120.2 (3)
C125—C124—H124120.2C435—C436—H436119.9
C123—C124—H124120.2C431—C436—H436119.9
C124—C125—C126120.7 (3)C512—C511—C516118.7 (2)
C124—C125—H125119.6C512—C511—P5122.89 (18)
C126—C125—H125119.6C516—C511—P5118.37 (19)
C125—C126—C121119.8 (3)C513—C512—C511120.2 (2)
C125—C126—H126120.1C513—C512—H512119.9
C121—C126—H126120.1C511—C512—H512119.9
C132—C131—C136118.0 (3)C512—C513—C514120.5 (2)
C132—C131—P1123.3 (2)C512—C513—H513119.7
C136—C131—P1118.7 (2)C514—C513—H513119.7
C131—C132—C133120.4 (3)C513—C514—C515119.8 (2)
C131—C132—H132119.8C513—C514—H514120.1
C133—C132—H132119.8C515—C514—H514120.1
C134—C133—C132120.4 (3)C516—C515—C514120.1 (2)
C134—C133—H133119.8C516—C515—H515119.9
C132—C133—H133119.8C514—C515—H515119.9
C133—C134—C135120.0 (3)C515—C516—C511120.6 (2)
C133—C134—H134120.0C515—C516—H516119.7
C135—C134—H134120.0C511—C516—H516119.7
C136—C135—C134119.3 (3)C526—C521—C522118.1 (2)
C136—C135—H135120.3C526—C521—P5124.2 (2)
C134—C135—H135120.3C522—C521—P5117.67 (19)
C135—C136—C131121.9 (3)C521—C522—C523121.5 (3)
C135—C136—H136119.0C521—C522—H522119.3
C131—C136—H136119.0C523—C522—H522119.3
C216—C211—C212118.1 (2)C524—C523—C522119.5 (3)
C216—C211—P2122.33 (19)C524—C523—H523120.2
C212—C211—P2119.5 (2)C522—C523—H523120.2
C213—C212—C211120.5 (3)C523—C524—C525119.8 (3)
C213—C212—H212119.7C523—C524—H524120.1
C211—C212—H212119.7C525—C524—H524120.1
C214—C213—C212120.5 (3)C524—C525—C526120.2 (3)
C214—C213—H213119.8C524—C525—H525119.9
C212—C213—H213119.8C526—C525—H525119.9
C213—C214—C215119.6 (3)C521—C526—C525120.8 (3)
C213—C214—H214120.2C521—C526—H526119.6
C215—C214—H214120.2C525—C526—H526119.6
C214—C215—C216120.3 (3)C532—C531—C536117.8 (3)
C214—C215—H215119.9C532—C531—P5122.7 (2)
C216—C215—H215119.9C536—C531—P5119.5 (2)
C215—C216—C211121.0 (3)C533—C532—C531121.1 (3)
C215—C216—H216119.5C533—C532—H532119.5
C211—C216—H216119.5C531—C532—H532119.5
C226—C221—C222118.6 (2)C534—C533—C532120.7 (3)
C226—C221—P2122.91 (19)C534—C533—H533119.6
C222—C221—P2118.5 (2)C532—C533—H533119.6
C223—C222—C221120.3 (3)C535—C534—C533119.1 (3)
C223—C222—H222119.8C535—C534—H534120.4
C221—C222—H222119.8C533—C534—H534120.4
C224—C223—C222120.4 (3)C531—C536—C535120.7 (3)
C224—C223—H223119.8C531—C536—H536119.6
C222—C223—H223119.8C535—C536—H536119.6
C225—C224—C223119.7 (3)C534—C535—C536120.6 (3)
C225—C224—H224120.2C534—C535—H535119.7
C223—C224—H224120.2C536—C535—H535119.7
C224—C225—C226120.3 (3)C612—C611—C616118.5 (2)
C224—C225—H225119.8C612—C611—P6118.6 (2)
C226—C225—H225119.8C616—C611—P6122.9 (2)
C221—C226—C225120.7 (3)C613—C612—C611120.7 (3)
C221—C226—H226119.7C613—C612—H612119.7
C225—C226—H226119.7C611—C612—H612119.7
C236—C231—C232118.4 (2)C612—C613—C614120.2 (3)
C236—C231—P2116.75 (19)C612—C613—H613119.9
C232—C231—P2124.6 (2)C614—C613—H613119.9
C233—C232—C231120.0 (3)C615—C614—C613119.8 (3)
C233—C232—H232120.0C615—C614—H614120.1
C231—C232—H232120.0C613—C614—H614120.1
C234—C233—C232121.1 (3)C614—C615—C616120.5 (3)
C234—C233—H233119.5C614—C615—H615119.8
C232—C233—H233119.5C616—C615—H615119.8
C233—C234—C235119.5 (3)C615—C616—C611120.2 (3)
C233—C234—H234120.2C615—C616—H616119.9
C235—C234—H234120.2C611—C616—H616119.9
C234—C235—C236120.1 (3)C626—C621—C622118.8 (2)
C234—C235—H235120.0C626—C621—P6123.7 (2)
C236—C235—H235120.0C622—C621—P6117.46 (19)
C235—C236—C231120.9 (3)C623—C622—C621120.5 (2)
C235—C236—H236119.6C623—C622—H622119.7
C231—C236—H236119.6C621—C622—H622119.7
C316—C311—C312118.0 (3)C624—C623—C622120.1 (3)
C316—C311—P3119.1 (2)C624—C623—H623120.0
C312—C311—P3122.9 (2)C622—C623—H623120.0
C311—C312—C313120.5 (3)C623—C624—C625119.6 (3)
C311—C312—H312119.8C623—C624—H624120.2
C313—C312—H312119.8C625—C624—H624120.2
C314—C313—C312120.8 (3)C626—C625—C624120.5 (3)
C314—C313—H313119.6C626—C625—H625119.8
C312—C313—H313119.6C624—C625—H625119.8
C315—C314—C313118.9 (3)C625—C626—C621120.4 (3)
C315—C314—H314120.5C625—C626—H626119.8
C313—C314—H314120.5C621—C626—H626119.8
C314—C315—C316120.2 (3)C632—C631—C636118.7 (2)
C314—C315—H315119.9C632—C631—P6118.89 (19)
C316—C315—H315119.9C636—C631—P6122.3 (2)
C311—C316—C315121.7 (3)C631—C632—C633119.8 (3)
C311—C316—H316119.2C631—C632—H632120.1
C315—C316—H316119.2C633—C632—H632120.1
C322—C321—C326119.1 (3)C634—C633—C632121.1 (3)
C322—C321—P3123.5 (2)C634—C633—H633119.5
C326—C321—P3117.4 (2)C632—C633—H633119.5
C321—C322—C323120.3 (3)C635—C634—C633119.3 (3)
C321—C322—H322119.8C635—C634—H634120.3
C323—C322—H322119.8C633—C634—H634120.3
C324—C323—C322120.3 (3)C634—C635—C636120.6 (3)
C324—C323—H323119.8C634—C635—H635119.7
C322—C323—H323119.8C636—C635—H635119.7
C325—C324—C323119.3 (3)C635—C636—C631120.5 (3)
C325—C324—H324120.3C635—C636—H636119.8
C323—C324—H324120.3C631—C636—H636119.8
Cl1—Cu1—P1—C111179.32 (10)C311—P3—C321—C322101.1 (2)
P3—Cu1—P1—C11169.71 (10)Cu1—P3—C321—C322133.2 (2)
P2—Cu1—P1—C11167.64 (10)C331—P3—C321—C326174.5 (2)
Cl1—Cu1—P1—C12159.55 (10)C311—P3—C321—C32677.8 (2)
P3—Cu1—P1—C121169.16 (9)Cu1—P3—C321—C32647.9 (2)
P2—Cu1—P1—C12153.49 (10)C326—C321—C322—C3231.1 (4)
Cl1—Cu1—P1—C13159.29 (10)P3—C321—C322—C323177.8 (2)
P3—Cu1—P1—C13150.31 (10)C321—C322—C323—C3240.1 (5)
P2—Cu1—P1—C131172.33 (9)C322—C323—C324—C3250.7 (5)
Cl1—Cu1—P2—C231168.27 (9)C323—C324—C325—C3260.1 (5)
P3—Cu1—P2—C23157.61 (10)C324—C325—C326—C3211.1 (5)
P1—Cu1—P2—C23178.58 (9)C322—C321—C326—C3251.7 (4)
Cl1—Cu1—P2—C21170.57 (9)P3—C321—C326—C325177.3 (2)
P3—Cu1—P2—C211178.78 (9)C321—P3—C331—C332106.3 (3)
P1—Cu1—P2—C21142.58 (9)C311—P3—C331—C3322.1 (3)
Cl1—Cu1—P2—C22149.01 (10)Cu1—P3—C331—C332125.8 (3)
P3—Cu1—P2—C22161.65 (10)C321—P3—C331—C33681.3 (2)
P1—Cu1—P2—C221162.16 (9)C311—P3—C331—C336174.5 (2)
Cl1—Cu1—P3—C331176.61 (10)Cu1—P3—C331—C33646.6 (3)
P1—Cu1—P3—C33172.07 (10)C336—C331—C332—C3330.3 (6)
P2—Cu1—P3—C33164.45 (10)P3—C331—C332—C333172.7 (3)
Cl1—Cu1—P3—C32162.34 (10)C331—C332—C333—C3340.0 (7)
P1—Cu1—P3—C32148.98 (10)C332—C333—C334—C3350.1 (7)
P2—Cu1—P3—C321174.50 (9)C333—C334—C335—C3360.4 (6)
Cl1—Cu1—P3—C31154.75 (10)C332—C331—C336—C3350.6 (5)
P1—Cu1—P3—C311166.07 (10)P3—C331—C336—C335173.5 (3)
P2—Cu1—P3—C31157.41 (10)C334—C335—C336—C3310.6 (5)
Cl2—Cu2—P4—C421173.13 (9)C421—P4—C411—C412114.3 (2)
P6—Cu2—P4—C42171.78 (9)C431—P4—C411—C412139.8 (2)
P5—Cu2—P4—C42164.63 (10)Cu2—P4—C411—C41217.7 (2)
Cl2—Cu2—P4—C41146.75 (9)C421—P4—C411—C41666.8 (2)
P6—Cu2—P4—C411161.84 (9)C431—P4—C411—C41639.0 (2)
P5—Cu2—P4—C41161.75 (9)Cu2—P4—C411—C416161.13 (18)
Cl2—Cu2—P4—C43169.14 (10)C416—C411—C412—C4131.0 (4)
P6—Cu2—P4—C43145.95 (10)P4—C411—C412—C413179.9 (2)
P5—Cu2—P4—C431177.64 (10)C411—C412—C413—C4140.0 (4)
P4—Cu2—P5—C52160.44 (10)C412—C413—C414—C4150.9 (4)
Cl2—Cu2—P5—C521168.50 (9)C413—C414—C415—C4160.8 (4)
P6—Cu2—P5—C52173.97 (9)C414—C415—C416—C4110.2 (4)
P4—Cu2—P5—C51159.44 (9)C412—C411—C416—C4151.1 (4)
Cl2—Cu2—P5—C51148.61 (9)P4—C411—C416—C415180.0 (2)
P6—Cu2—P5—C511166.15 (9)C411—P4—C421—C4224.0 (3)
P4—Cu2—P5—C531175.22 (9)C431—P4—C421—C422100.7 (2)
Cl2—Cu2—P5—C53167.17 (9)Cu2—P4—C421—C422136.2 (2)
P6—Cu2—P5—C53150.37 (9)C411—P4—C421—C426173.7 (2)
P4—Cu2—P6—C6115.38 (10)C431—P4—C421—C42681.5 (2)
Cl2—Cu2—P6—C611104.37 (10)Cu2—P4—C421—C42641.6 (2)
P5—Cu2—P6—C611142.41 (10)C426—C421—C422—C4230.0 (4)
P4—Cu2—P6—C621114.44 (9)P4—C421—C422—C423177.8 (2)
Cl2—Cu2—P6—C621135.81 (9)C421—C422—C423—C4241.4 (4)
P5—Cu2—P6—C62122.60 (9)C422—C423—C424—C4250.8 (4)
P4—Cu2—P6—C631126.99 (10)C423—C424—C425—C4261.4 (5)
Cl2—Cu2—P6—C63117.23 (10)C424—C425—C426—C4212.9 (5)
P5—Cu2—P6—C63195.98 (10)C422—C421—C426—C4252.2 (4)
C121—P1—C111—C11279.7 (2)P4—C421—C426—C425179.9 (2)
C131—P1—C111—C11226.0 (3)C421—P4—C431—C4368.4 (3)
Cu1—P1—C111—C112152.4 (2)C411—P4—C431—C436116.6 (2)
C121—P1—C111—C11698.7 (2)Cu2—P4—C431—C436117.9 (2)
C131—P1—C111—C116155.6 (2)C421—P4—C431—C432172.0 (2)
Cu1—P1—C111—C11629.3 (2)C411—P4—C431—C43263.8 (2)
C116—C111—C112—C1130.6 (4)Cu2—P4—C431—C43261.7 (2)
P1—C111—C112—C113179.0 (2)C436—C431—C432—C4330.5 (4)
C111—C112—C113—C1141.2 (5)P4—C431—C432—C433180.0 (2)
C112—C113—C114—C1151.0 (5)C431—C432—C433—C4340.8 (5)
C113—C114—C115—C1160.2 (5)C432—C433—C434—C4350.1 (5)
C114—C115—C116—C1110.4 (5)C433—C434—C435—C4360.8 (5)
C112—C111—C116—C1150.2 (4)C434—C435—C436—C4311.0 (5)
P1—C111—C116—C115178.3 (2)C432—C431—C436—C4350.4 (4)
C111—P1—C121—C126171.2 (2)P4—C431—C436—C435179.1 (2)
C131—P1—C121—C12682.5 (2)C521—P5—C511—C51212.3 (2)
Cu1—P1—C121—C12643.2 (2)C531—P5—C511—C512119.4 (2)
C111—P1—C121—C1229.4 (3)Cu2—P5—C511—C512116.5 (2)
C131—P1—C121—C12296.9 (2)C521—P5—C511—C516167.6 (2)
Cu1—P1—C121—C122137.4 (2)C531—P5—C511—C51660.5 (2)
C126—C121—C122—C1230.5 (4)Cu2—P5—C511—C51663.6 (2)
P1—C121—C122—C123178.9 (2)C516—C511—C512—C5130.9 (4)
C121—C122—C123—C1241.4 (4)P5—C511—C512—C513179.2 (2)
C122—C123—C124—C1251.7 (5)C511—C512—C513—C5141.6 (4)
C123—C124—C125—C1260.2 (5)C512—C513—C514—C5151.0 (4)
C124—C125—C126—C1211.7 (5)C513—C514—C515—C5160.4 (4)
C122—C121—C126—C1252.0 (4)C514—C515—C516—C5111.0 (4)
P1—C121—C126—C125177.4 (2)C512—C511—C516—C5150.4 (4)
C111—P1—C131—C132122.4 (2)P5—C511—C516—C515179.5 (2)
C121—P1—C131—C13216.0 (3)C511—P5—C521—C52695.8 (2)
Cu1—P1—C131—C132110.4 (2)C531—P5—C521—C5268.3 (3)
C111—P1—C131—C13660.1 (2)Cu2—P5—C521—C526137.8 (2)
C121—P1—C131—C136166.5 (2)C511—P5—C521—C52282.7 (2)
Cu1—P1—C131—C13667.1 (2)C531—P5—C521—C522173.3 (2)
C136—C131—C132—C1330.2 (4)Cu2—P5—C521—C52243.7 (2)
P1—C131—C132—C133177.3 (2)C526—C521—C522—C5231.8 (4)
C131—C132—C133—C1340.8 (5)P5—C521—C522—C523176.8 (2)
C132—C133—C134—C1351.9 (5)C521—C522—C523—C5241.1 (4)
C133—C134—C135—C1361.8 (5)C522—C523—C524—C5250.4 (4)
C134—C135—C136—C1310.8 (4)C523—C524—C525—C5261.0 (4)
C132—C131—C136—C1350.2 (4)C522—C521—C526—C5251.1 (4)
P1—C131—C136—C135177.4 (2)P5—C521—C526—C525177.4 (2)
C231—P2—C211—C216120.5 (2)C524—C525—C526—C5210.3 (4)
C221—P2—C211—C21613.7 (2)C521—P5—C531—C53283.1 (3)
Cu1—P2—C211—C216114.8 (2)C511—P5—C531—C53221.8 (3)
C231—P2—C211—C21262.9 (2)Cu2—P5—C531—C532145.5 (2)
C221—P2—C211—C212169.7 (2)C521—P5—C531—C53698.8 (2)
Cu1—P2—C211—C21261.8 (2)C511—P5—C531—C536156.2 (2)
C216—C211—C212—C2132.4 (4)Cu2—P5—C531—C53632.6 (2)
P2—C211—C212—C213179.2 (2)C536—C531—C532—C5331.1 (5)
C211—C212—C213—C2141.7 (4)P5—C531—C532—C533177.0 (3)
C212—C213—C214—C2150.3 (4)C531—C532—C533—C5341.6 (6)
C213—C214—C215—C2161.5 (4)C532—C533—C534—C5351.4 (6)
C214—C215—C216—C2110.8 (4)C532—C531—C536—C5350.5 (4)
C212—C211—C216—C2151.2 (4)P5—C531—C536—C535177.7 (2)
P2—C211—C216—C215177.8 (2)C533—C534—C535—C5360.9 (5)
C231—P2—C221—C22610.0 (3)C531—C536—C535—C5340.4 (5)
C211—P2—C221—C22699.6 (2)C621—P6—C611—C612157.4 (2)
Cu1—P2—C221—C226134.3 (2)C631—P6—C611—C61253.1 (2)
C231—P2—C221—C222169.2 (2)Cu2—P6—C611—C61277.0 (2)
C211—P2—C221—C22281.2 (2)C621—P6—C611—C61621.0 (2)
Cu1—P2—C221—C22244.9 (2)C631—P6—C611—C616125.2 (2)
C226—C221—C222—C2230.9 (4)Cu2—P6—C611—C616104.6 (2)
P2—C221—C222—C223179.9 (2)C616—C611—C612—C6133.7 (4)
C221—C222—C223—C2241.5 (4)P6—C611—C612—C613174.7 (2)
C222—C223—C224—C2250.8 (5)C611—C612—C613—C6142.5 (4)
C223—C224—C225—C2260.4 (5)C612—C613—C614—C6150.7 (5)
C222—C221—C226—C2250.4 (4)C613—C614—C615—C6162.6 (5)
P2—C221—C226—C225178.8 (2)C614—C615—C616—C6111.2 (4)
C224—C225—C226—C2211.1 (5)C612—C611—C616—C6151.9 (4)
C211—P2—C231—C236174.5 (2)P6—C611—C616—C615176.5 (2)
C221—P2—C231—C23668.4 (2)C611—P6—C621—C62679.3 (2)
Cu1—P2—C231—C23659.6 (2)C631—P6—C621—C62623.3 (3)
C211—P2—C231—C23210.3 (3)Cu2—P6—C621—C626150.7 (2)
C221—P2—C231—C232116.5 (2)C611—P6—C621—C622102.1 (2)
Cu1—P2—C231—C232115.6 (2)C631—P6—C621—C622155.3 (2)
C236—C231—C232—C2331.6 (4)Cu2—P6—C621—C62227.9 (2)
P2—C231—C232—C233173.5 (2)C626—C621—C622—C6231.6 (4)
C231—C232—C233—C2341.0 (4)P6—C621—C622—C623177.1 (2)
C232—C233—C234—C2351.2 (5)C621—C622—C623—C6242.5 (4)
C233—C234—C235—C2362.6 (5)C622—C623—C624—C6252.0 (4)
C234—C235—C236—C2312.0 (4)C623—C624—C625—C6260.6 (5)
C232—C231—C236—C2350.2 (4)C624—C625—C626—C6210.2 (5)
P2—C231—C236—C235175.3 (2)C622—C621—C626—C6250.3 (4)
C331—P3—C311—C316100.9 (3)P6—C621—C626—C625178.3 (2)
C321—P3—C311—C316152.0 (2)C611—P6—C631—C632154.0 (2)
Cu1—P3—C311—C31626.0 (3)C621—P6—C631—C632102.1 (2)
C331—P3—C311—C31279.7 (3)Cu2—P6—C631—C63222.4 (2)
C321—P3—C311—C31227.4 (3)C611—P6—C631—C63629.5 (2)
Cu1—P3—C311—C312153.4 (3)C621—P6—C631—C63674.4 (2)
C316—C311—C312—C3130.3 (6)Cu2—P6—C631—C636161.09 (19)
P3—C311—C312—C313179.8 (3)C636—C631—C632—C6332.1 (4)
C311—C312—C313—C3140.9 (7)P6—C631—C632—C633174.6 (2)
C312—C313—C314—C3151.4 (7)C631—C632—C633—C6340.6 (5)
C313—C314—C315—C3161.2 (6)C632—C633—C634—C6350.8 (5)
C312—C311—C316—C3150.2 (5)C633—C634—C635—C6360.5 (5)
P3—C311—C316—C315179.7 (3)C634—C635—C636—C6311.0 (4)
C314—C315—C316—C3110.6 (5)C632—C631—C636—C6352.3 (4)
C331—P3—C321—C3226.7 (3)P6—C631—C636—C635174.2 (2)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C115—H115···Cl1i0.952.613.469 (3)151
C214—H214···Cl1ii0.952.803.619 (3)146
C126—H126···Cl10.952.793.667 (3)154
C222—H222···Cl10.952.753.589 (3)148
C326—H326···Cl10.952.803.659 (3)151
C432—H432···Cl20.952.933.704 (3)139
C514—H514···Cl2iii0.952.913.619 (3)132
C516—H516···Cl20.952.883.535 (3)127
C523—H523···Cl2i0.952.843.764 (3)164
C632—H632···Cl20.952.773.505 (4)135
C125—H125···Cg21iv0.952.803.668 (3)152
C412—H412···Cg510.952.893.648 (3)138
C415—H415···Cg23v0.952.933.748 (3)146
C624—H624···Cg13vi0.952.703.579 (3)154
Symmetry codes: (i) x, y+1, z; (ii) x+3/2, y+1/2, z+1/2; (iii) x+1/2, y+1/2, z; (iv) x+3/2, y1/2, z+1/2; (v) x+1, y, z+1/2; (vi) x+1, y+1, z.

Experimental details

Crystal data
Chemical formula[CuCl(C18H15)3]
Mr885.80
Crystal system, space groupMonoclinic, C2/c
Temperature (K)150
a, b, c (Å)43.253 (3), 9.9863 (8), 44.354 (3)
β (°) 113.496 (4)
V3)17570 (2)
Z16
Radiation typeMo Kα
µ (mm1)0.71
Crystal size (mm)0.32 × 0.16 × 0.13
Data collection
DiffractometerBruker X8 Kappa APEXII CCD area-detector
diffractometer
Absorption correctionGaussian
[XPREP (Bruker, 2006) was used to perform the Gaussian numeric absorption correction based on the face-indexed crystal size; SADABS (Bruker, 2006) was used to perform further processing]
Tmin, Tmax0.844, 0.927
No. of measured, independent and
observed [I > 2σ(I)] reflections
191602, 25640, 17309
Rint0.075
(sin θ/λ)max1)0.705
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.052, 0.137, 1.02
No. of reflections25640
No. of parameters1063
H-atom treatmentH-atom parameters constrained
w = 1/[σ2(Fo2) + (0.0583P)2 + 28.227P]
where P = (Fo2 + 2Fc2)/3
Δρmax, Δρmin (e Å3)1.28, 0.72

Computer programs: APEX2 (Bruker, 2006), COSMO (Bruker, 2006) and BIS (Bruker, 2006), SAINT (Bruker, 2006), XPREP (Bruker, 2006) and SADABS (Bruker, 2006), SHELXS97 (Sheldrick, 2008), SHELXL97 (Sheldrick, 2008), DIAMOND (Brandenburg, 2007).

Selected geometric parameters (Å, º) top
Cu1—Cl12.3070 (7)Cu2—P42.3159 (7)
Cu1—P32.3208 (7)Cu2—Cl22.3187 (6)
Cu1—P12.3228 (7)Cu2—P62.3378 (7)
Cu1—P22.3274 (7)Cu2—P52.3453 (7)
Cl1—Cu1—P3101.44 (3)P4—Cu2—Cl2100.45 (3)
Cl1—Cu1—P1104.25 (3)P4—Cu2—P6111.18 (3)
P3—Cu1—P1113.78 (3)Cl2—Cu2—P6108.86 (2)
Cl1—Cu1—P2104.05 (3)P4—Cu2—P5117.17 (2)
P3—Cu1—P2116.41 (3)Cl2—Cu2—P5101.23 (2)
P1—Cu1—P2114.54 (3)P6—Cu2—P5115.84 (3)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C115—H115···Cl1i0.952.613.469 (3)151
C214—H214···Cl1ii0.952.803.619 (3)146
C126—H126···Cl10.952.793.667 (3)154
C222—H222···Cl10.952.753.589 (3)148
C326—H326···Cl10.952.803.659 (3)151
C432—H432···Cl20.952.933.704 (3)139
C514—H514···Cl2iii0.952.913.619 (3)132
C516—H516···Cl20.952.883.535 (3)127
C523—H523···Cl2i0.952.843.764 (3)164
C632—H632···Cl20.952.773.505 (4)135
C125—H125···Cg21iv0.952.803.668 (3)152
C412—H412···Cg510.952.893.648 (3)138
C415—H415···Cg23v0.952.933.748 (3)146
C624—H624···Cg13vi0.952.703.579 (3)154
Symmetry codes: (i) x, y+1, z; (ii) x+3/2, y+1/2, z+1/2; (iii) x+1/2, y+1/2, z; (iv) x+3/2, y1/2, z+1/2; (v) x+1, y, z+1/2; (vi) x+1, y+1, z.
 

Follow Acta Cryst. C
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds