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The syntheses and structures of two mixed-ligand complexes of platinum(II) with deprotonated oxopurine bases and tri­phenyl­phosphine are reported, namely the theophyllinate complex cis-bis(1,2,3,6-tetra­hydro-1,3-di­methyl­purine-2,6-dionato-κN7)­bis(tri­phenyl­phosphine-κP)­platinum(II), [Pt(C7H7N4O2)2(C18H15P)2], (I), and the theobrominate complex cis-chloro(1,2,3,6-tetrahydro-3,7-dimethylpurine-2,6-dionato-κN1)­bis(tri­phenyl­phosphine-κP)­platinum(II) ethanol hemisolvate, [PtCl(C7H7N4O2)(C18H15P)2]·0.5C2H5OH, (II). In (I), the coordination geometry of Pt is square planar, formed by the two coordinating N atoms of the theophyl­linate anions in a cis arrangement and two P atoms from the tri­phenyl­phosphine groups. In (II), there are two crystallographically independent mol­ecules. They both exhibit a square-planar coordination geometry around Pt involving one Cl atom, the coordinating N atom of the theobrominate anion and two P atoms from the tri­phenyl­phosphine groups. The two tri­phenyl­phosphine groups are arranged in a cis configuration in both structures. The heterocyclic rings are rotated with respect to the coordination plane of the metal by 82.99 (8) and 88.09 (8)° in complex (I), and by 85.91 (16) and 88.14 (18)° in complex (II). Both structures are stabilized by intramolecular stacking interactions involving the purine rings and the phenyl rings of adjacent tri­phenyl­phosphine moieties.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270101020364/jz1480sup1.cif
Contains datablocks I, II, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270101020364/jz1480Isup2.hkl
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270101020364/jz1480IIsup3.hkl
Contains datablock II

CCDC references: 181997; 181998

Comment top

Transition metal complexes of nucleobase derivatives may serve as models for the coordination of metals to nucleic acids. The methylated oxopurines theophylline and theobromine are of additional interest in view of their pharmacological properties. Theophylline exhibits anti-asthmatic effects, theobromine is in current clinical use as a vasodilator and a bronchodilator, and both oxopurines are also used as cardiac stimulants or muscle relaxants. Pt complexes of these oxopurines may be worthy of additional attention because of the potential antitumour activity of such complexes (Bloemink & Reedijk, 1996; Whitehead & Lippard, 1996). We here report the synthesis and structure of two molecular platinum(II) complexes involving triphenylphosphine and the anions of theophylline (TP) and theobromine (TB) as ligands, respectively, namely cis-[Pt(TP-)2(PPh3)2], (I), and cis-[PtCl(TB-)(PPh3)2]·0.5EtOH, (II). \sch

In metal complexes synthesized in non-alkaline media, theophylline binds as a neutral ligand, whereas complexes crystallized from alkaline solutions show the presence of theophyllinate anions (Madarasz et al., 2000), usually deprotonated at N7, the atom where the H atom is located in the crystal structure of neutral theophylline (Ebisuzaki et al., 1997), and single-crystal data for many metal complexes prove that theophylline moieties are normally bonded to the metal centre through N7 (Madarasz et al., 2000). There are, however, some rare examples of other coordination modes of unsubstituted theophylline or theophyllinate anions. N7 coordination including a balanced metal-O6 chelation has been found in a titanium cyclopentadienyl complex, with a Ti—O6 distance of 2.28 Å (Cozak et al., 1986), whereas some weak N7/O6 chelating interactions have been established, for example in copper(II) complexes, with a Cu—O6 distance of 2.92 Å (Szalda et al., 1976), or of 3.34 Å (Kistenmacher et al., 1978; Madarasz et al., 2000). N9 coordination of theophyllinate anions, in spite of steric hindrance by the neighbouring methyl group at N3, has been established in a dimeric rhodium(II) complex (Aoki & Yamazaki, 1980), whereas neutral theophylline also bonds through N9 in a chloroplatinum(II) complex (Griffith & Amma, 1979). N7/N9 bridging theophyllinate anions, including a weak Pt—O6 interaction of 2.34 Å, have been observed in a hexameric trimethylplatinum complex (Lorberth et al., 1988). Finally, in a mixed ligand PdII complex, theophyllinate anions are linked to the metal through C8 (Romerosa et al., 1997).

The molecular structure of (I) is shown in Fig. 1. Two theophyllinate monoanions indeed coordinate to PtII via the N7 atoms. Compound (I) exhibits a slightly distorted square-planar coordination geometry around Pt, with two N7-coordinating theophyllinate anions [Pt—N71 2.069 (3) and Pt—N72 2.071 (3) Å] and two P atoms from the triphenylphosphine groups [Pt—P1 2.2792 (11) and Pt—P2 2.2685 (11) Å] in a cis arrangement (Fig. 1). Weak C—H···O hydrogen-bonding interactions are observed involving O2, with donor-acceptor distances of 3.065 (6) and 3.184 (6) Å. Two rather close contacts are observed between Pt and atoms O61 and O62 adjacent to N71 and N72, with Pt···O61 and Pt···O62 distances of 3.234 (4) and 3.284 (4) Å, respectively.

In theobromine, in contrast with theophylline, the N7 coordination site is blocked by a methyl group, and therefore N9 is expected to be the preferred coordination site. Such a coordination is found in the only theobromine metal complex structure reported to date, K[PtII(TB)Cl3] (Crowston et al., 1986). In complex (II), however, we have now established a structure involving theobrominate anions coordinating to Pt through N1 in both crystallographically independent molecules. In addition, one Cl- anion and two cis P atoms from triphenylphosphine groups are coordinated to Pt, forming a slightly distorted square-planar coordination geometry (Fig. 3). The metal-ligand distances in molecules 1 and 2, respectively, are Pt1—N11 2.079 (5) and Pt2—N12 2.097 (5), Pt1—Cl1 2.340 (2) and Pt2—Cl2 2.349 (2), Pt1—P1 2.239 (2) and Pt1—P2 2.2697 (18), and Pt2—P3 2.251 (2) and Pt2—P4 2.2898 (17) Å. The Pt—P distances in (II) trans to the purine ligands are significantly longer (by about 0.04 Å) than the corresponding values trans to the Cl atoms in both crystallographically independent molecules: the purine base obviously exhibits a stronger trans influence than the Cl atom.

In both complexes, the Pt—N(purine) distances are significantly longer than in corresponding complexes without triphenylphosphine ligands. This fact may be explained by a lengthening of the Pt—N bonds due to the relatively high trans influence of PPh3.

The heterocyclic oxopurine rings are rotated with respect to the coordination plane of the metal by 82.99 (8) and 88.09 (8)° in complex (I), and by 85.91 (16) and 88.14 (18)° in complex (II). The maximum deviations of individual purine ring atoms from the least-squares plane through the nine ring atoms are 0.040 (4) Å for N12 in (I) and 0.077 (8) for C52 in (II), whereas the corresponding maximum deviations for ring-substituent atoms are 0.256 (7) Å for C32 in (I) and 0.17 (1) Å for O22 in (II).

In both complexes, the structures are stabilized by intramolecular stacking interactions between the purine rings and a phenyl ring of an adjacent triphenylphosphine group (Figs. 2 and 4). The corresponding stacking distances (calculated as the mean distance of all ring atoms of one molecule from the least-squares planes through the stacking molecule) and stacking angles are 3.26 Å and 10.0°, respectively, for molecule 1, and 3.32 Å and 13.7°, respectively, for molecule 2 in the theophylline complex, (I). In the theobromine complex, (II), the corresponding values are 3.31 Å and 19.9°, respectively, for molecule 1, and 3.32 Å and 12.0°, respectively, for molecule 2. The hydrogen-bonding contacts for (II) are shown in Fig. 3 and Table 4.

Experimental top

Complex (I) was crystallized by adding a suspension of cis-[PtCl2(PPh3)2] (119 mg, 0.15 mmol) in ethanol (50 ml) to a solution of theophylline (54 mg, 0.3 mmol) in water (5 ml) containing NaOH (0.3 mmol). The reaction mixture was heated to give a clear solution. After slow evaporation at room temperature for one month, colourless plates of (I) were formed. Elemental analysis: found: C 55.40, H 4.27, N 9.99%; calculated for C50H44N8O4P2Pt: C 55.71, H 4.11, N 10.39%. A molecular peak corresponding to [Pt(TP-)2(PPh3)2]H+ at m/z 1078 (2%) and a peak corresponding to [Pt(TP-)(PPh3)2]+ at m/z 898 (43%) were found in the FAB-MS. Complex (II) was obtained by adding a suspension of cis-[PtCl2(PPh3)2] (119 mg; 0.15 mmol) in ethanol (50 ml) to a solution of theobromine (27 mg, 0.15 mmol) in water (5 ml) containing NaOH (0.3 mmol). The reaction mixture was heated to give a clear solution. After slow evaporation at room temperature for one month at 323 K Please clarify which temperature applied and subsequent slow addition of a solution of an excess of NaBF4 in 100 µl of the main solution, colourless plates of (II) formed. Elemental analysis: found: C 54.93, H 3.99, N 5.83%, calculated for C44H40ClN4O2.5P2Pt: C 55.20, H 4.21, N 5.85%. A molecular peak corresponding to [Pt(TB-)(PPh3)2]+ at m/z 898 (67%) and a peak corresponding to [PtCl(TB-)(PPh3)2]Na+ at m/z 957 (4%) were found in the FAB-MS.

Refinement top

The abnormalities of the displacement parameters of N72 in (I) may be related to systematic errors that probably occurred during the indexing of crystal faces and measurement of the face-to-face distances of the tiny crystal with the aid of a video camera. Four anisotropic displacement parameters of (II) showed max/min ratios larger than 3.0, with a maximum value of 3.70 for atom C3H. This may be explained by the low diffraction power and small size of the crystal used, resulting in only 44% observed reflections. For the phenyl rings of (II), rigid group constraints (AFIX 66 in SHELXL97; Sheldrick, 1997) were used. Ten 1,2- and two 1,3-distance restraints (DFIX) were applied for the purine ring system of molecule 1. Similarity restraints were used for the purine ring system of molecule 2 with the SAME instruction. The solvent ethanol of (II) appeared to be disordered, with very large displacement parameters. Therefore, the site occupancy was started at 0.5 and the atoms were refined with the PART instruction. The isotropic displacement parameters of the corresponding C and O atoms were equated by using EADP constraints. The 1,2- and 1,3- distance restraints which were applied for the ethanol molecules were based on theoretical calculations. Attempts to localize the hydroxy H atoms H5 and H6 using AFIX 87/AFIX 83 options, and also using extended difference electron density calculations that could lead to the expected hydrogen-bonding contacts, were unsuccessful. Therefore, the calculated positions of H5 and H6 (AFIX 83) were used as a starting set for restraint models of O5—H5···O61 and O6—H6···O21 hydrogen contacts by using 1,2- and 1,3-distance restraints (DFIX). Many cycles of refinement were necessary for convergence, using the shift-limiting DAMP option. The last cycle of refinement was calculated separately with DAMP 0 0 to obtain the correct standard uncertainties. The final disorder ratio of the ethanol molecules was 60:40. A l l H-atom positions were calculated [except H5 and H6 in (II)] after each cycle of refinement with SHELXL97, using a riding model in both structures, with C—H = 0.95–0.99 Å and Uiso(H) = 1.5Ueq(C). Are these the correct constraints?

Computing details top

For both compounds, data collection: IPDS (Stoe & Cie, 1999); cell refinement: IPDS; data reduction: X-RED in IPDS; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 1990) and PLUTON (Spek, 1997); software used to prepare material for publication: SHELXL97.

Figures top
[Figure 1] Fig. 1. A molecular view of (I) with 30% probability displacement ellipsoids and the atom-numbering scheme. H atoms are drawn as small spheres of arbitrary radii.
[Figure 2] Fig. 2. A stereoview of (I), showing intramolecular stacking interactions involving the purine and phenyl rings.
[Figure 3] Fig. 3. A molecular view of the two independent molecules of (II) with 10% probability displacement ellipsoids and the atom-numbering scheme. H atoms are drawn as small spheres of arbitrary radii and hydrogen-bonding contacts of the disordered ethanol molecules are indicated by dashed lines.
[Figure 4] Fig. 4. A stereoview of (II), showing intramolecular stacking interactions involving the purine and phenyl rings.
(I) cis-bis(1,2,3,6-tetrahydro-1,3-dimethylpurine-2,6-dionato-κN7)bis (triphenylphosphine-κP)platinum(II) top
Crystal data top
[Pt(C7H7N4O2)2(C18H15P)2]F(000) = 2160
Mr = 1077.96Dx = 1.614 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 9.7839 (5) ÅCell parameters from 8000 reflections
b = 20.7991 (10) Åθ = 2.7–30.3°
c = 22.0788 (12) ŵ = 3.29 mm1
β = 99.172 (6)°T = 183 K
V = 4435.5 (4) Å3Plate, colourless
Z = 40.27 × 0.16 × 0.08 mm
Data collection top
Stoe IPDS
diffractometer
13203 independent reflections
Radiation source: fine-focus sealed tube9092 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.067
ϕ rotation scanθmax = 30.3°, θmin = 2.6°
Absorption correction: numerical
(Coppens et al., 1965)
h = 1313
Tmin = 0.470, Tmax = 0.779k = 029
52916 measured reflectionsl = 031
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)] = 0.034Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.084H-atom parameters constrained
S = 1.01 w = 1/[σ2(Fo2) + (0.038P)2]
where P = (Fo2 + 2Fc2)/3
13203 reflections(Δ/σ)max = 0.003
585 parametersΔρmax = 1.42 e Å3
0 restraintsΔρmin = 3.35 e Å3
Crystal data top
[Pt(C7H7N4O2)2(C18H15P)2]V = 4435.5 (4) Å3
Mr = 1077.96Z = 4
Monoclinic, P21/cMo Kα radiation
a = 9.7839 (5) ŵ = 3.29 mm1
b = 20.7991 (10) ÅT = 183 K
c = 22.0788 (12) Å0.27 × 0.16 × 0.08 mm
β = 99.172 (6)°
Data collection top
Stoe IPDS
diffractometer
13203 independent reflections
Absorption correction: numerical
(Coppens et al., 1965)
9092 reflections with I > 2σ(I)
Tmin = 0.470, Tmax = 0.779Rint = 0.067
52916 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0340 restraints
wR(F2) = 0.084H-atom parameters constrained
S = 1.01Δρmax = 1.42 e Å3
13203 reflectionsΔρmin = 3.35 e Å3
585 parameters
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
Pt0.492780 (15)0.104579 (7)0.766770 (7)0.00969 (4)
P10.47785 (10)0.01295 (5)0.70948 (5)0.01226 (19)
P20.51296 (10)0.05731 (5)0.86037 (5)0.01129 (19)
N110.0980 (4)0.1898 (2)0.62549 (19)0.0309 (10)
C110.0460 (6)0.1860 (4)0.6374 (3)0.0522 (19)
H11A0.08530.22940.63700.078*
H11B0.04720.16630.67760.078*
H11C0.10120.15990.60560.078*
C210.1151 (5)0.2116 (3)0.5671 (2)0.0285 (11)
O210.0151 (4)0.2281 (2)0.52972 (18)0.0455 (11)
N310.2479 (4)0.2149 (2)0.55393 (18)0.0252 (9)
C310.2669 (6)0.2317 (3)0.4915 (2)0.0373 (13)
H31A0.19940.20820.46210.056*
H31B0.36080.22010.48540.056*
H31C0.25310.27800.48520.056*
C410.3580 (5)0.1959 (2)0.5981 (2)0.0195 (9)
C510.3365 (5)0.1725 (2)0.6542 (2)0.0183 (9)
C610.2039 (5)0.1672 (3)0.6716 (2)0.0249 (10)
O610.1749 (4)0.1462 (2)0.72023 (17)0.0416 (11)
N710.4672 (4)0.15560 (16)0.68528 (15)0.0134 (7)
C810.5517 (5)0.1711 (2)0.6469 (2)0.0234 (10)
H810.64890.16480.65680.028*
N910.4935 (4)0.1961 (2)0.59291 (18)0.0256 (9)
N120.8715 (4)0.2562 (2)0.8392 (2)0.0266 (9)
C121.0126 (6)0.2507 (3)0.8234 (3)0.0450 (16)
H12A1.03900.29170.80660.068*
H12B1.01380.21680.79270.068*
H12C1.07830.24010.86030.068*
C220.8507 (5)0.3065 (3)0.8789 (2)0.0273 (10)
O220.9457 (4)0.34290 (19)0.89915 (18)0.0374 (9)
N320.7205 (4)0.3135 (2)0.89389 (18)0.0237 (8)
C320.6996 (6)0.3591 (3)0.9419 (3)0.0337 (12)
H32A0.77790.35660.97550.051*
H32B0.61390.34850.95730.051*
H32C0.69300.40270.92490.051*
C420.6158 (5)0.2724 (2)0.8673 (2)0.0187 (9)
C520.6401 (4)0.2229 (2)0.82945 (19)0.0173 (8)
C620.7725 (5)0.2106 (2)0.8130 (2)0.0231 (10)
O620.8042 (4)0.16728 (19)0.77986 (18)0.0331 (9)
N720.5137 (4)0.19255 (17)0.81127 (16)0.0153 (7)
C820.4243 (5)0.2256 (2)0.8383 (2)0.0198 (9)
H820.32870.21490.83360.024*
N920.4805 (4)0.27633 (19)0.87368 (19)0.0237 (8)
C1A0.3700 (4)0.0232 (2)0.63382 (19)0.0160 (9)
C2A0.2257 (5)0.0219 (3)0.6275 (2)0.0265 (11)
H2A0.18250.01240.66210.032*
C3A0.1442 (5)0.0346 (3)0.5709 (3)0.0365 (13)
H3A0.04620.03340.56700.044*
C4A0.2057 (6)0.0487 (3)0.5206 (2)0.0333 (12)
H4A0.15020.05800.48230.040*
C5A0.3482 (6)0.0494 (3)0.5260 (2)0.0298 (11)
H5A0.39050.05830.49110.036*
C6A0.4311 (5)0.0371 (2)0.5829 (2)0.0207 (9)
H6A0.52910.03830.58640.025*
C7A0.6449 (4)0.0098 (2)0.69008 (18)0.0129 (7)*
C8A0.6585 (5)0.0664 (2)0.65598 (19)0.0190 (9)
H8A0.57990.09230.64190.023*
C9A0.7885 (5)0.0835 (2)0.6434 (2)0.0240 (10)
H9A0.79890.12170.62110.029*
C10A0.9032 (5)0.0453 (3)0.6632 (2)0.0277 (11)
H10A0.99190.05830.65540.033*
C11A0.8890 (5)0.0115 (3)0.6941 (2)0.0284 (11)
H11D0.96700.03860.70590.034*
C12A0.7600 (4)0.0290 (2)0.7077 (2)0.0184 (9)
H12D0.75050.06780.72930.022*
C13A0.4073 (4)0.0580 (2)0.74225 (19)0.0162 (8)
C14A0.4776 (5)0.1166 (2)0.7518 (2)0.0244 (10)
H14A0.56630.12120.73990.029*
C15A0.4189 (6)0.1681 (3)0.7785 (2)0.0343 (12)
H15A0.46780.20770.78470.041*
C16A0.2902 (7)0.1624 (3)0.7961 (3)0.0393 (14)
H16A0.24990.19810.81350.047*
C17A0.2208 (6)0.1052 (3)0.7886 (3)0.0388 (13)
H17A0.13290.10120.80130.047*
C18A0.2784 (5)0.0522 (3)0.7620 (2)0.0241 (10)
H18A0.23000.01250.75750.029*
C1B0.6088 (4)0.1070 (2)0.92163 (16)0.0136 (7)
C2B0.5419 (5)0.1395 (2)0.9634 (2)0.0257 (10)
H2B0.44480.13500.96170.031*
C3B0.6172 (6)0.1789 (3)1.0078 (3)0.0399 (14)
H3B0.57100.20081.03640.048*
C4B0.7569 (6)0.1863 (3)1.0106 (2)0.0330 (12)
H4B0.80730.21301.04120.040*
C5B0.8249 (5)0.1551 (3)0.9690 (2)0.0303 (11)
H5B0.92190.16040.97080.036*
C6B0.7513 (4)0.1159 (2)0.9248 (2)0.0245 (11)
H6B0.79840.09480.89600.029*
C7B0.3443 (4)0.0464 (2)0.88520 (19)0.0155 (8)
C8B0.3306 (5)0.0168 (3)0.9403 (2)0.0231 (10)
H8B0.40960.00140.96490.028*
C9B0.2028 (5)0.0135 (3)0.9596 (2)0.0328 (12)
H9B0.19390.00670.99730.039*
C10B0.0881 (5)0.0401 (3)0.9232 (3)0.0384 (14)
H10B0.00000.03710.93590.046*
C11B0.0998 (5)0.0710 (3)0.8686 (2)0.0313 (12)
H11E0.02080.08990.84460.038*
C12B0.2283 (4)0.0741 (2)0.8496 (2)0.0193 (9)
H12E0.23730.09510.81220.023*
C13B0.6096 (4)0.0186 (2)0.86916 (19)0.0153 (8)
C14B0.7365 (5)0.0184 (3)0.8480 (2)0.0267 (10)
H14B0.76520.01900.82880.032*
C15B0.8216 (6)0.0726 (3)0.8549 (3)0.0418 (15)
H15B0.90840.07220.84080.050*
C16B0.7781 (7)0.1268 (3)0.8825 (3)0.0463 (16)
H16B0.83620.16360.88820.056*
C17B0.6516 (7)0.1278 (3)0.9019 (3)0.0378 (13)
H17B0.62160.16570.91980.045*
C18B0.5667 (5)0.0737 (2)0.8954 (2)0.0247 (10)
H18B0.47940.07480.90910.030*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pt0.00817 (6)0.01008 (6)0.01113 (6)0.00007 (7)0.00244 (4)0.00021 (7)
P10.0104 (4)0.0142 (5)0.0129 (5)0.0010 (4)0.0042 (4)0.0010 (4)
P20.0088 (4)0.0129 (5)0.0122 (5)0.0007 (4)0.0019 (3)0.0017 (4)
N110.025 (2)0.044 (3)0.024 (2)0.015 (2)0.0041 (16)0.012 (2)
C110.024 (3)0.089 (5)0.044 (3)0.025 (3)0.008 (2)0.025 (4)
C210.033 (3)0.028 (3)0.023 (2)0.016 (2)0.001 (2)0.001 (2)
O210.040 (2)0.062 (3)0.031 (2)0.025 (2)0.0045 (17)0.012 (2)
N310.033 (2)0.024 (2)0.0163 (18)0.0077 (18)0.0009 (16)0.0046 (16)
C310.053 (4)0.039 (3)0.019 (2)0.003 (3)0.003 (2)0.007 (2)
C410.026 (2)0.018 (2)0.014 (2)0.0003 (18)0.0037 (17)0.0036 (17)
C510.024 (2)0.015 (2)0.017 (2)0.0052 (17)0.0057 (17)0.0028 (16)
C610.023 (2)0.030 (3)0.021 (2)0.012 (2)0.0031 (18)0.006 (2)
O610.0265 (19)0.070 (3)0.031 (2)0.0166 (19)0.0130 (16)0.026 (2)
N710.0211 (17)0.0099 (16)0.0082 (15)0.0045 (13)0.0008 (13)0.0021 (13)
C810.022 (2)0.018 (2)0.029 (2)0.0001 (18)0.0006 (18)0.0034 (19)
N910.029 (2)0.028 (2)0.0204 (19)0.0045 (18)0.0069 (16)0.0083 (17)
N120.0219 (19)0.027 (2)0.032 (2)0.0094 (17)0.0068 (17)0.0060 (18)
C120.024 (3)0.056 (4)0.058 (4)0.013 (3)0.015 (3)0.012 (3)
C220.031 (3)0.024 (3)0.026 (2)0.010 (2)0.000 (2)0.002 (2)
O220.038 (2)0.033 (2)0.040 (2)0.0209 (17)0.0006 (17)0.0058 (18)
N320.029 (2)0.0166 (19)0.024 (2)0.0063 (17)0.0019 (16)0.0050 (16)
C320.042 (3)0.024 (3)0.034 (3)0.001 (2)0.000 (2)0.010 (2)
C420.027 (2)0.011 (2)0.018 (2)0.0039 (17)0.0030 (18)0.0008 (17)
C520.020 (2)0.017 (2)0.0154 (19)0.0016 (17)0.0058 (16)0.0003 (16)
C620.019 (2)0.024 (2)0.027 (2)0.0083 (18)0.0039 (18)0.0025 (19)
O620.0235 (18)0.032 (2)0.046 (2)0.0051 (15)0.0129 (16)0.0201 (18)
N720.0176 (17)0.0095 (16)0.0176 (17)0.0056 (13)0.0007 (13)0.0087 (13)
C820.023 (2)0.016 (2)0.021 (2)0.0021 (17)0.0047 (17)0.0104 (17)
N920.027 (2)0.0148 (19)0.030 (2)0.0005 (16)0.0061 (17)0.0073 (16)
C1A0.017 (2)0.018 (2)0.012 (2)0.0020 (17)0.0012 (16)0.0068 (16)
C2A0.018 (2)0.040 (3)0.021 (2)0.005 (2)0.0007 (17)0.002 (2)
C3A0.022 (2)0.050 (4)0.034 (3)0.004 (2)0.007 (2)0.009 (3)
C4A0.038 (3)0.037 (3)0.021 (2)0.004 (2)0.009 (2)0.002 (2)
C5A0.041 (3)0.034 (3)0.014 (2)0.002 (2)0.006 (2)0.004 (2)
C6A0.022 (2)0.026 (2)0.016 (2)0.0007 (18)0.0067 (17)0.0033 (18)
C8A0.021 (2)0.023 (2)0.0141 (19)0.0009 (17)0.0058 (16)0.0099 (17)
C9A0.027 (2)0.023 (2)0.024 (2)0.0072 (19)0.0106 (19)0.0064 (18)
C10A0.016 (2)0.032 (3)0.037 (3)0.0068 (19)0.0107 (19)0.003 (2)
C11A0.014 (2)0.033 (3)0.040 (3)0.0039 (19)0.0080 (19)0.002 (2)
C12A0.021 (2)0.012 (2)0.024 (2)0.0018 (16)0.0095 (17)0.0055 (17)
C13A0.022 (2)0.0118 (19)0.016 (2)0.0090 (16)0.0062 (16)0.0054 (15)
C14A0.032 (2)0.018 (2)0.024 (2)0.0017 (18)0.0065 (19)0.0003 (16)
C15A0.060 (4)0.016 (2)0.028 (3)0.009 (2)0.009 (2)0.003 (2)
C16A0.060 (4)0.024 (3)0.038 (3)0.021 (3)0.020 (3)0.002 (2)
C17A0.035 (3)0.044 (3)0.042 (3)0.021 (3)0.018 (2)0.000 (3)
C18A0.024 (2)0.028 (3)0.023 (2)0.0040 (19)0.0089 (18)0.001 (2)
C1B0.0151 (16)0.0154 (18)0.0104 (15)0.0007 (18)0.0021 (13)0.0005 (18)
C2B0.024 (2)0.030 (3)0.025 (2)0.006 (2)0.0084 (19)0.015 (2)
C3B0.042 (3)0.045 (4)0.035 (3)0.012 (3)0.013 (2)0.024 (3)
C4B0.039 (3)0.033 (3)0.025 (3)0.014 (2)0.001 (2)0.010 (2)
C5B0.020 (2)0.039 (3)0.030 (3)0.011 (2)0.0023 (19)0.002 (2)
C6B0.0144 (19)0.034 (3)0.025 (2)0.0034 (18)0.0020 (16)0.006 (2)
C7B0.0129 (18)0.020 (2)0.0145 (19)0.0056 (16)0.0042 (14)0.0032 (16)
C8B0.016 (2)0.034 (3)0.020 (2)0.0011 (19)0.0019 (16)0.0067 (19)
C9B0.023 (2)0.052 (4)0.025 (2)0.004 (2)0.0091 (19)0.017 (2)
C10B0.016 (2)0.063 (4)0.039 (3)0.001 (2)0.014 (2)0.018 (3)
C11B0.013 (2)0.050 (3)0.032 (3)0.004 (2)0.0058 (19)0.012 (2)
C12B0.0143 (19)0.025 (2)0.020 (2)0.0000 (17)0.0053 (16)0.0061 (18)
C13B0.0185 (19)0.0122 (19)0.0145 (19)0.0027 (16)0.0001 (15)0.0011 (15)
C14B0.026 (2)0.023 (2)0.032 (3)0.005 (2)0.007 (2)0.000 (2)
C15B0.036 (3)0.036 (3)0.057 (4)0.016 (3)0.017 (3)0.003 (3)
C16B0.052 (4)0.027 (3)0.062 (4)0.025 (3)0.015 (3)0.011 (3)
C17B0.054 (4)0.019 (2)0.041 (3)0.010 (2)0.009 (3)0.009 (2)
C18B0.030 (2)0.020 (2)0.024 (2)0.0018 (19)0.006 (2)0.0020 (19)
Geometric parameters (Å, º) top
Pt—N712.069 (3)C4A—H4A0.9500
Pt—N722.071 (3)C5A—C6A1.405 (6)
Pt—P22.2685 (11)C5A—H5A0.9500
Pt—P12.2792 (11)C6A—H6A0.9500
P1—C7A1.817 (4)C7A—C12A1.390 (6)
P1—C13A1.827 (4)C7A—C8A1.414 (6)
P1—C1A1.841 (4)C8A—C9A1.391 (6)
P2—C13B1.834 (4)C8A—H8A0.9500
P2—C7B1.834 (4)C9A—C10A1.387 (7)
P2—C1B1.836 (4)C9A—H9A0.9500
N11—C211.401 (6)C10A—C11A1.383 (7)
N11—C611.412 (6)C10A—H10A0.9500
N11—C111.476 (7)C11A—C12A1.392 (6)
C11—H11A0.9800C11A—H11D0.9500
C11—H11B0.9800C12A—H12D0.9500
C11—H11C0.9800C13A—C14A1.399 (6)
C21—O211.225 (6)C13A—C18A1.404 (6)
C21—N311.377 (7)C14A—C15A1.391 (7)
N31—C411.391 (6)C14A—H14A0.9500
N31—C311.462 (6)C15A—C16A1.382 (8)
C31—H31A0.9800C15A—H15A0.9500
C31—H31B0.9800C16A—C17A1.366 (9)
C31—H31C0.9800C16A—H16A0.9500
C41—N911.349 (6)C17A—C18A1.408 (7)
C41—C511.378 (6)C17A—H17A0.9500
C51—N711.395 (5)C18A—H18A0.9500
C51—C611.415 (6)C1B—C2B1.388 (6)
C61—O611.233 (6)C1B—C6B1.397 (6)
N71—C811.315 (6)C2B—C3B1.396 (7)
C81—N911.341 (6)C2B—H2B0.9500
C81—H810.9500C3B—C4B1.367 (8)
N12—C221.402 (7)C3B—H3B0.9500
N12—C621.412 (6)C4B—C5B1.378 (8)
N12—C121.482 (6)C4B—H4B0.9500
C12—H12A0.9800C5B—C6B1.383 (7)
C12—H12B0.9800C5B—H5B0.9500
C12—H12C0.9800C6B—H6B0.9500
C22—O221.226 (6)C7B—C8B1.388 (6)
C22—N321.374 (6)C7B—C12B1.398 (6)
N32—C421.390 (6)C8B—C9B1.385 (6)
N32—C321.460 (6)C8B—H8B0.9500
C32—H32A0.9800C9B—C10B1.386 (7)
C32—H32B0.9800C9B—H9B0.9500
C32—H32C0.9800C10B—C11B1.386 (7)
C42—N921.356 (6)C10B—H10B0.9500
C42—C521.370 (6)C11B—C12B1.389 (6)
C52—N721.390 (5)C11B—H11E0.9500
C52—C621.423 (6)C12B—H12E0.9500
C62—O621.231 (6)C13B—C18B1.381 (6)
N72—C821.326 (5)C13B—C14B1.394 (6)
C82—N921.375 (6)C14B—C15B1.396 (7)
C82—H820.9500C14B—H14B0.9500
C1A—C6A1.386 (6)C15B—C16B1.381 (9)
C1A—C2A1.397 (6)C15B—H15B0.9500
C2A—C3A1.396 (7)C16B—C17B1.373 (9)
C2A—H2A0.9500C16B—H16B0.9500
C3A—C4A1.376 (8)C17B—C18B1.391 (7)
C3A—H3A0.9500C17B—H17B0.9500
C4A—C5A1.380 (8)C18B—H18B0.9500
N71—Pt—N7287.05 (14)C2A—C3A—H3A119.9
N71—Pt—P2174.37 (10)C3A—C4A—C5A119.9 (5)
N72—Pt—P287.88 (10)C3A—C4A—H4A120.1
N71—Pt—P187.60 (10)C5A—C4A—H4A120.1
N72—Pt—P1174.04 (11)C4A—C5A—C6A120.4 (5)
P2—Pt—P197.57 (4)C4A—C5A—H5A119.8
C7A—P1—C13A107.1 (2)C6A—C5A—H5A119.8
C7A—P1—C1A102.91 (19)C1A—C6A—C5A120.1 (4)
C13A—P1—C1A104.8 (2)C1A—C6A—H6A120.0
C7A—P1—Pt111.61 (14)C5A—C6A—H6A120.0
C13A—P1—Pt116.78 (14)C12A—C7A—C8A119.4 (4)
C1A—P1—Pt112.55 (15)C12A—C7A—P1120.1 (3)
C13B—P2—C7B109.6 (2)C8A—C7A—P1120.5 (3)
C13B—P2—C1B102.3 (2)C9A—C8A—C7A119.1 (4)
C7B—P2—C1B103.14 (18)C9A—C8A—H8A120.5
C13B—P2—Pt115.97 (14)C7A—C8A—H8A120.5
C7B—P2—Pt111.97 (14)C10A—C9A—C8A120.7 (4)
C1B—P2—Pt112.79 (14)C10A—C9A—H9A119.7
C21—N11—C61126.1 (4)C8A—C9A—H9A119.7
C21—N11—C11116.0 (4)C11A—C10A—C9A120.3 (4)
C61—N11—C11117.7 (4)C11A—C10A—H10A119.8
N11—C11—H11A109.5C9A—C10A—H10A119.8
N11—C11—H11B109.5C10A—C11A—C12A119.7 (4)
H11A—C11—H11B109.5C10A—C11A—H11D120.1
N11—C11—H11C109.5C12A—C11A—H11D120.1
H11A—C11—H11C109.5C7A—C12A—C11A120.7 (4)
H11B—C11—H11C109.5C7A—C12A—H12D119.7
O21—C21—N31121.5 (5)C11A—C12A—H12D119.7
O21—C21—N11120.7 (5)C14A—C13A—C18A118.2 (4)
N31—C21—N11117.8 (4)C14A—C13A—P1123.7 (3)
C21—N31—C41119.2 (4)C18A—C13A—P1117.9 (3)
C21—N31—C31118.5 (4)C15A—C14A—C13A120.6 (5)
C41—N31—C31121.9 (4)C15A—C14A—H14A119.7
N31—C31—H31A109.5C13A—C14A—H14A119.7
N31—C31—H31B109.5C16A—C15A—C14A120.6 (5)
H31A—C31—H31B109.5C16A—C15A—H15A119.7
N31—C31—H31C109.5C14A—C15A—H15A119.7
H31A—C31—H31C109.5C17A—C16A—C15A119.9 (5)
H31B—C31—H31C109.5C17A—C16A—H16A120.0
N91—C41—C51111.7 (4)C15A—C16A—H16A120.0
N91—C41—N31127.0 (4)C16A—C17A—C18A120.5 (5)
C51—C41—N31121.3 (4)C16A—C17A—H17A119.7
C41—C51—N71105.8 (4)C18A—C17A—H17A119.7
C41—C51—C61123.3 (4)C13A—C18A—C17A120.1 (5)
N71—C51—C61130.9 (4)C13A—C18A—H18A120.0
O61—C61—N11120.1 (4)C17A—C18A—H18A120.0
O61—C61—C51127.7 (4)C2B—C1B—C6B118.3 (4)
N11—C61—C51112.2 (4)C2B—C1B—P2121.6 (3)
C81—N71—C51104.0 (3)C6B—C1B—P2120.0 (3)
C81—N71—Pt133.2 (3)C1B—C2B—C3B120.1 (5)
C51—N71—Pt122.0 (3)C1B—C2B—H2B119.9
N71—C81—N91116.5 (4)C3B—C2B—H2B119.9
N71—C81—H81121.7C4B—C3B—C2B120.6 (5)
N91—C81—H81121.7C4B—C3B—H3B119.7
C81—N91—C41102.0 (4)C2B—C3B—H3B119.7
C22—N12—C62126.9 (4)C3B—C4B—C5B120.2 (5)
C22—N12—C12116.0 (4)C3B—C4B—H4B119.9
C62—N12—C12117.1 (4)C5B—C4B—H4B119.9
N12—C12—H12A109.5C4B—C5B—C6B119.7 (5)
N12—C12—H12B109.5C4B—C5B—H5B120.1
H12A—C12—H12B109.5C6B—C5B—H5B120.1
N12—C12—H12C109.5C5B—C6B—C1B121.1 (4)
H12A—C12—H12C109.5C5B—C6B—H6B119.5
H12B—C12—H12C109.5C1B—C6B—H6B119.5
O22—C22—N32121.8 (5)C8B—C7B—C12B119.5 (4)
O22—C22—N12120.8 (5)C8B—C7B—P2122.3 (3)
N32—C22—N12117.5 (4)C12B—C7B—P2118.0 (3)
C22—N32—C42118.9 (4)C9B—C8B—C7B120.6 (4)
C22—N32—C32119.0 (4)C9B—C8B—H8B119.7
C42—N32—C32121.8 (4)C7B—C8B—H8B119.7
N32—C32—H32A109.5C8B—C9B—C10B119.3 (5)
N32—C32—H32B109.5C8B—C9B—H9B120.4
H32A—C32—H32B109.5C10B—C9B—H9B120.4
N32—C32—H32C109.5C11B—C10B—C9B121.1 (4)
H32A—C32—H32C109.5C11B—C10B—H10B119.4
H32B—C32—H32C109.5C9B—C10B—H10B119.4
N92—C42—C52112.1 (4)C10B—C11B—C12B119.2 (4)
N92—C42—N32125.8 (4)C10B—C11B—H11E120.4
C52—C42—N32122.1 (4)C12B—C11B—H11E120.4
C42—C52—N72106.5 (4)C11B—C12B—C7B120.3 (4)
C42—C52—C62123.0 (4)C11B—C12B—H12E119.9
N72—C52—C62130.5 (4)C7B—C12B—H12E119.9
O62—C62—N12120.9 (4)C18B—C13B—C14B119.3 (4)
O62—C62—C52127.5 (4)C18B—C13B—P2125.0 (3)
N12—C62—C52111.5 (4)C14B—C13B—P2115.7 (3)
C82—N72—C52104.8 (3)C13B—C14B—C15B120.6 (5)
C82—N72—Pt130.4 (3)C13B—C14B—H14B119.7
C52—N72—Pt123.6 (3)C15B—C14B—H14B119.7
N72—C82—N92114.9 (4)C16B—C15B—C14B119.2 (5)
N72—C82—H82122.6C16B—C15B—H15B120.4
N92—C82—H82122.6C14B—C15B—H15B120.4
C42—N92—C82101.7 (4)C17B—C16B—C15B120.4 (5)
C6A—C1A—C2A118.9 (4)C17B—C16B—H16B119.8
C6A—C1A—P1120.1 (3)C15B—C16B—H16B119.8
C2A—C1A—P1120.8 (3)C16B—C17B—C18B120.6 (5)
C3A—C2A—C1A120.6 (5)C16B—C17B—H17B119.7
C3A—C2A—H2A119.7C18B—C17B—H17B119.7
C1A—C2A—H2A119.7C13B—C18B—C17B119.9 (5)
C4A—C3A—C2A120.1 (5)C13B—C18B—H18B120.0
C4A—C3A—H3A119.9C17B—C18B—H18B120.0
N71—Pt—P1—C7A85.86 (17)N72—C82—N92—C420.6 (5)
P2—Pt—P1—C7A96.37 (14)C7A—P1—C1A—C6A24.1 (4)
N71—Pt—P1—C13A150.52 (19)C13A—P1—C1A—C6A135.9 (4)
P2—Pt—P1—C13A27.25 (17)Pt—P1—C1A—C6A96.2 (4)
N71—Pt—P1—C1A29.27 (18)C7A—P1—C1A—C2A160.7 (4)
P2—Pt—P1—C1A148.50 (16)C13A—P1—C1A—C2A48.8 (4)
N72—Pt—P2—C13B142.83 (18)Pt—P1—C1A—C2A79.0 (4)
P1—Pt—P2—C13B34.76 (16)C6A—C1A—C2A—C3A0.2 (8)
N72—Pt—P2—C7B90.41 (18)P1—C1A—C2A—C3A175.1 (4)
P1—Pt—P2—C7B92.00 (16)C1A—C2A—C3A—C4A0.3 (9)
N72—Pt—P2—C1B25.40 (17)C2A—C3A—C4A—C5A1.1 (9)
P1—Pt—P2—C1B152.19 (14)C3A—C4A—C5A—C6A1.4 (9)
C61—N11—C21—O21177.3 (5)C2A—C1A—C6A—C5A0.1 (7)
C11—N11—C21—O212.1 (8)P1—C1A—C6A—C5A175.5 (4)
C61—N11—C21—N313.9 (8)C4A—C5A—C6A—C1A0.9 (8)
C11—N11—C21—N31179.1 (5)C13A—P1—C7A—C12A131.8 (4)
O21—C21—N31—C41179.7 (5)C1A—P1—C7A—C12A118.0 (4)
N11—C21—N31—C410.9 (7)Pt—P1—C7A—C12A2.9 (4)
O21—C21—N31—C316.9 (8)C13A—P1—C7A—C8A49.4 (4)
N11—C21—N31—C31174.3 (5)C1A—P1—C7A—C8A60.7 (4)
C21—N31—C41—N91180.0 (5)Pt—P1—C7A—C8A178.4 (3)
C31—N31—C41—N916.8 (8)C12A—C7A—C8A—C9A3.1 (6)
C21—N31—C41—C511.6 (7)P1—C7A—C8A—C9A178.1 (4)
C31—N31—C41—C51171.6 (5)C7A—C8A—C9A—C10A1.0 (7)
N91—C41—C51—N711.4 (5)C8A—C9A—C10A—C11A2.0 (8)
N31—C41—C51—N71177.3 (4)C9A—C10A—C11A—C12A2.8 (8)
N91—C41—C51—C61180.0 (4)C8A—C7A—C12A—C11A2.3 (7)
N31—C41—C51—C611.4 (7)P1—C7A—C12A—C11A178.9 (4)
C21—N11—C61—O61176.4 (6)C10A—C11A—C12A—C7A0.6 (7)
C11—N11—C61—O611.3 (8)C7A—P1—C13A—C14A2.6 (4)
C21—N11—C61—C513.9 (8)C1A—P1—C13A—C14A111.4 (4)
C11—N11—C61—C51179.1 (5)Pt—P1—C13A—C14A123.3 (3)
C41—C51—C61—O61179.2 (6)C7A—P1—C13A—C18A178.9 (3)
N71—C51—C61—O610.9 (9)C1A—P1—C13A—C18A72.2 (4)
C41—C51—C61—N111.2 (7)Pt—P1—C13A—C18A53.0 (4)
N71—C51—C61—N11179.5 (5)C18A—C13A—C14A—C15A1.9 (7)
C41—C51—N71—C811.1 (5)P1—C13A—C14A—C15A178.3 (4)
C61—C51—N71—C81179.6 (5)C13A—C14A—C15A—C16A0.1 (8)
C41—C51—N71—Pt170.3 (3)C14A—C15A—C16A—C17A1.4 (9)
C61—C51—N71—Pt8.2 (7)C15A—C16A—C17A—C18A1.0 (9)
N72—Pt—N71—C8197.9 (4)C14A—C13A—C18A—C17A2.3 (7)
P1—Pt—N71—C8179.4 (4)P1—C13A—C18A—C17A178.9 (4)
N72—Pt—N71—C5193.5 (3)C16A—C17A—C18A—C13A0.9 (8)
P1—Pt—N71—C5189.1 (3)C13B—P2—C1B—C2B129.3 (4)
C51—N71—C81—N910.5 (5)C7B—P2—C1B—C2B15.6 (4)
Pt—N71—C81—N91169.5 (3)Pt—P2—C1B—C2B105.4 (4)
N71—C81—N91—C410.3 (6)C13B—P2—C1B—C6B54.6 (4)
C51—C41—N91—C811.0 (5)C7B—P2—C1B—C6B168.4 (4)
N31—C41—N91—C81177.6 (5)Pt—P2—C1B—C6B70.6 (4)
C62—N12—C22—O22179.3 (5)C6B—C1B—C2B—C3B1.3 (8)
C12—N12—C22—O220.5 (7)P2—C1B—C2B—C3B177.4 (4)
C62—N12—C22—N321.0 (8)C1B—C2B—C3B—C4B0.4 (9)
C12—N12—C22—N32179.2 (5)C2B—C3B—C4B—C5B0.4 (9)
O22—C22—N32—C42177.2 (5)C3B—C4B—C5B—C6B0.4 (9)
N12—C22—N32—C422.5 (7)C4B—C5B—C6B—C1B0.5 (8)
O22—C22—N32—C329.1 (7)C2B—C1B—C6B—C5B1.3 (7)
N12—C22—N32—C32171.2 (4)P2—C1B—C6B—C5B177.5 (4)
C22—N32—C42—N92174.6 (5)C13B—P2—C7B—C8B48.0 (5)
C32—N32—C42—N9211.9 (7)C1B—P2—C7B—C8B60.3 (5)
C22—N32—C42—C523.9 (7)Pt—P2—C7B—C8B178.1 (4)
C32—N32—C42—C52169.6 (4)C13B—P2—C7B—C12B137.7 (4)
N92—C42—C52—N721.0 (5)C1B—P2—C7B—C12B114.0 (4)
N32—C42—C52—N72179.7 (4)Pt—P2—C7B—C12B7.6 (4)
N92—C42—C52—C62176.9 (4)C12B—C7B—C8B—C9B1.1 (8)
N32—C42—C52—C621.8 (7)P2—C7B—C8B—C9B175.3 (4)
C22—N12—C62—O62178.0 (5)C7B—C8B—C9B—C10B0.1 (9)
C12—N12—C62—O621.9 (7)C8B—C9B—C10B—C11B1.4 (10)
C22—N12—C62—C522.9 (7)C9B—C10B—C11B—C12B1.4 (10)
C12—N12—C62—C52177.3 (5)C10B—C11B—C12B—C7B0.1 (9)
C42—C52—C62—O62179.5 (5)C8B—C7B—C12B—C11B1.1 (7)
N72—C52—C62—O623.2 (9)P2—C7B—C12B—C11B175.6 (4)
C42—C52—C62—N121.5 (7)C7B—P2—C13B—C18B5.2 (5)
N72—C52—C62—N12175.9 (4)C1B—P2—C13B—C18B103.7 (4)
C42—C52—N72—C820.6 (5)Pt—P2—C13B—C18B133.1 (4)
C62—C52—N72—C82177.1 (5)C7B—P2—C13B—C14B175.8 (3)
C42—C52—N72—Pt168.4 (3)C1B—P2—C13B—C14B75.2 (4)
C62—C52—N72—Pt13.9 (7)Pt—P2—C13B—C14B47.9 (4)
N71—Pt—N72—C82102.3 (4)C18B—C13B—C14B—C15B1.9 (7)
P2—Pt—N72—C8275.2 (4)P2—C13B—C14B—C15B177.1 (4)
N71—Pt—N72—C5291.8 (3)C13B—C14B—C15B—C16B0.5 (9)
P2—Pt—N72—C5290.7 (3)C14B—C15B—C16B—C17B1.3 (10)
C52—N72—C82—N920.0 (5)C15B—C16B—C17B—C18B1.7 (10)
Pt—N72—C82—N92167.9 (3)C14B—C13B—C18B—C17B1.6 (7)
C52—C42—N92—C821.0 (5)P2—C13B—C18B—C17B177.4 (4)
N32—C42—N92—C82179.6 (4)C16B—C17B—C18B—C13B0.2 (9)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C4B—H4B···O21i0.952.423.065 (6)125
C10A—H10A···O22ii0.952.513.184 (6)128
Symmetry codes: (i) x+1, y+1/2, z+1/2; (ii) x+2, y1/2, z+3/2.
(II) cis-chloro(1,2,3,6-tetrahydro-3,7-dimethylpurine-2,6-dionato-κN1)bis (triphenylphosphine-κP)platinum(II) ethanol hemisolvate top
Crystal data top
[PtCl(C7H7N4O2)(C18H15P)2]·0.5C2H6OZ = 4
Mr = 957.28F(000) = 1908
Triclinic, P1Dx = 1.589 Mg m3
a = 11.4777 (9) ÅMo Kα radiation, λ = 0.71073 Å
b = 19.3276 (13) ÅCell parameters from 8000 reflections
c = 20.5946 (17) Åθ = 2.7–29.3°
α = 62.565 (8)°µ = 3.70 mm1
β = 81.354 (10)°T = 183 K
γ = 89.019 (9)°Plate, colourless
V = 4001.7 (5) Å30.36 × 0.18 × 0.06 mm
Data collection top
Stoe IPDS
diffractometer
19993 independent reflections
Radiation source: fine-focus sealed tube8805 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.096
ϕ oscillation scanθmax = 29.3°, θmin = 2.7°
Absorption correction: numerical
(Coppens et al., 1965)
h = 1515
Tmin = 0.350, Tmax = 0.809k = 2325
43394 measured reflectionsl = 028
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)] = 0.042Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.092H atoms treated by a mixture of independent and constrained refinement
S = 0.69 w = 1/[σ2(Fo2) + (0.03P)2]
where P = (Fo2 + 2Fc2)/3
19993 reflections(Δ/σ)max = 0.002
839 parametersΔρmax = 1.40 e Å3
59 restraintsΔρmin = 2.62 e Å3
Crystal data top
[PtCl(C7H7N4O2)(C18H15P)2]·0.5C2H6Oγ = 89.019 (9)°
Mr = 957.28V = 4001.7 (5) Å3
Triclinic, P1Z = 4
a = 11.4777 (9) ÅMo Kα radiation
b = 19.3276 (13) ŵ = 3.70 mm1
c = 20.5946 (17) ÅT = 183 K
α = 62.565 (8)°0.36 × 0.18 × 0.06 mm
β = 81.354 (10)°
Data collection top
Stoe IPDS
diffractometer
19993 independent reflections
Absorption correction: numerical
(Coppens et al., 1965)
8805 reflections with I > 2σ(I)
Tmin = 0.350, Tmax = 0.809Rint = 0.096
43394 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.04259 restraints
wR(F2) = 0.092H atoms treated by a mixture of independent and constrained refinement
S = 0.69Δρmax = 1.40 e Å3
19993 reflectionsΔρmin = 2.62 e Å3
839 parameters
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*/UeqOcc. (<1)
Pt10.43721 (2)0.095320 (18)0.720400 (15)0.02690 (8)
Cl10.44451 (18)0.14168 (12)0.80662 (10)0.0444 (5)
P10.44137 (14)0.05944 (11)0.63108 (10)0.0262 (4)
C1A0.4627 (4)0.1412 (2)0.53581 (19)0.0288 (16)
C2A0.5698 (3)0.1580 (3)0.4884 (2)0.0331 (18)
H2A0.63360.12540.50370.040*
C3A0.5836 (3)0.2224 (3)0.4185 (2)0.042 (2)
H3A0.65680.23380.38610.051*
C4A0.4902 (4)0.2700 (3)0.3961 (2)0.041 (2)
H4A0.49970.31400.34830.049*
C5A0.3831 (3)0.2533 (3)0.4435 (2)0.040 (2)
H5A0.31930.28580.42820.048*
C6A0.3693 (3)0.1889 (3)0.5134 (2)0.0346 (18)
H6A0.29610.17740.54580.041*
C1B0.5672 (3)0.0002 (3)0.6315 (3)0.0260 (16)
C2B0.6742 (4)0.0304 (2)0.6344 (3)0.0317 (17)
H2B0.67710.07700.63900.038*
C3B0.7769 (3)0.0077 (3)0.6307 (3)0.038 (2)
H3B0.85000.01300.63270.046*
C4B0.7727 (3)0.0759 (3)0.6241 (3)0.044 (2)
H4B0.84290.10190.62150.053*
C5B0.6657 (4)0.1061 (2)0.6211 (3)0.042 (2)
H5B0.66280.15280.61660.050*
C6B0.5629 (3)0.0681 (3)0.6249 (3)0.0310 (18)
H6B0.48980.08880.62280.037*
C1C0.3059 (3)0.0116 (3)0.6315 (3)0.0324 (18)
C2C0.3011 (3)0.0197 (3)0.5832 (2)0.039 (2)
H2C0.36910.01590.54890.047*
C3C0.1967 (5)0.0564 (4)0.5849 (3)0.060 (3)
H3C0.19340.07770.55190.072*
C4C0.0971 (4)0.0618 (4)0.6351 (4)0.079 (4)
H4C0.02580.08690.63630.095*
C5C0.1019 (3)0.0305 (4)0.6834 (3)0.062 (3)
H5C0.03390.03420.71770.075*
C6C0.2063 (4)0.0062 (3)0.6816 (3)0.043 (2)
H6C0.20960.02760.71470.052*
P20.43415 (15)0.02514 (11)0.81853 (10)0.0287 (4)
C1D0.5521 (3)0.0300 (3)0.8711 (2)0.0313 (18)
C2D0.6652 (4)0.0037 (4)0.8316 (2)0.054 (3)
H2D0.67900.01580.77930.064*
C3D0.7582 (3)0.0059 (4)0.8685 (3)0.073 (4)
H3D0.83560.01210.84150.088*
C4D0.7380 (4)0.0343 (4)0.9450 (3)0.067 (3)
H4D0.80160.03580.97020.081*
C5D0.6249 (5)0.0606 (4)0.9845 (2)0.066 (3)
H5D0.61110.08011.03680.080*
C6D0.5319 (4)0.0585 (4)0.9476 (2)0.051 (2)
H6D0.45450.07650.97460.061*
C1E0.4473 (4)0.1147 (2)0.8083 (3)0.0307 (18)
C2E0.5514 (3)0.1534 (3)0.8139 (3)0.0368 (19)
H2E0.61840.13410.82400.044*
C3E0.5576 (4)0.2203 (3)0.8047 (3)0.049 (2)
H3E0.62880.24670.80850.059*
C4E0.4596 (5)0.2486 (3)0.7900 (3)0.047 (2)
H4E0.46380.29430.78370.056*
C5E0.3555 (4)0.2099 (3)0.7844 (3)0.043 (2)
H5E0.28850.22920.77430.052*
C6E0.3493 (3)0.1430 (3)0.7936 (3)0.0349 (18)
H6E0.27810.11660.78980.042*
C1F0.2915 (3)0.0454 (3)0.8801 (2)0.0351 (18)
C2F0.2644 (4)0.1186 (3)0.9409 (3)0.051 (2)
H2F0.32020.15770.95130.061*
C3F0.1555 (5)0.1346 (3)0.9866 (3)0.067 (3)
H3F0.13700.18461.02820.080*
C4F0.0739 (4)0.0774 (4)0.9714 (3)0.059 (3)
H4F0.00050.08831.00260.070*
C5F0.1010 (4)0.0042 (3)0.9105 (3)0.051 (2)
H5F0.04520.03480.90010.062*
C6F0.2098 (4)0.0118 (2)0.8649 (3)0.040 (2)
H6F0.22840.06180.82330.048*
N110.4249 (4)0.2108 (3)0.6430 (3)0.0350 (16)
C210.3085 (6)0.2345 (4)0.6392 (4)0.038 (2)
O210.2238 (4)0.1882 (3)0.6784 (3)0.0536 (18)
N310.2939 (5)0.3108 (4)0.5869 (4)0.055 (2)
C310.1709 (8)0.3384 (6)0.5774 (6)0.098 (4)
H31A0.17220.39490.56050.147*
H31B0.11790.31150.62490.147*
H31C0.14280.32690.54060.147*
C410.3884 (6)0.3558 (4)0.5408 (4)0.054 (3)
C510.5050 (6)0.3340 (4)0.5460 (4)0.040 (2)
C610.5244 (6)0.2558 (4)0.5994 (4)0.0343 (18)
O610.6241 (4)0.2290 (3)0.6060 (3)0.0428 (14)
N710.5734 (6)0.3937 (4)0.4901 (4)0.065 (2)
C710.6995 (8)0.3986 (7)0.4715 (6)0.090 (4)
H71A0.73380.36770.51640.135*
H71B0.72910.45330.44930.135*
H71C0.72180.37830.43590.135*
C810.4969 (9)0.4510 (5)0.4546 (6)0.105 (5)
H810.52310.50000.41330.126*
N910.3817 (8)0.4300 (4)0.4847 (5)0.079 (3)
Pt20.89161 (2)0.459200 (18)0.216950 (17)0.03039 (9)
Cl20.74624 (15)0.36053 (12)0.24694 (12)0.0433 (5)
P31.01274 (15)0.56318 (11)0.18796 (11)0.0305 (4)
C1G0.9399 (4)0.6561 (2)0.1577 (2)0.0282 (16)
C2G0.8974 (5)0.6822 (3)0.2090 (2)0.043 (2)
H2G0.91180.65430.25860.051*
C3G0.8339 (5)0.7490 (3)0.1876 (3)0.053 (2)
H3G0.80490.76680.22270.063*
C4G0.8129 (4)0.7897 (2)0.1150 (3)0.045 (2)
H4G0.76950.83540.10040.054*
C5G0.8554 (4)0.7637 (3)0.0637 (2)0.043 (2)
H5G0.84100.79150.01410.051*
C6G0.9189 (4)0.6969 (3)0.0851 (2)0.0360 (19)
H6G0.94790.67910.05010.043*
C1H1.0669 (5)0.5524 (4)0.2710 (3)0.043 (2)
C2H1.1650 (6)0.5928 (5)0.2701 (3)0.117 (6)
H2H1.21170.62790.22450.140*
C3H1.1945 (7)0.5814 (6)0.3376 (5)0.177 (10)
H3H1.26090.61030.33720.212*
C4H1.1326 (8)0.5312 (6)0.4023 (4)0.122 (6)
H4H1.15720.52280.44730.146*
C5H1.0352 (7)0.4926 (5)0.4040 (3)0.088 (4)
H5H0.98900.45820.45000.106*
C6H1.0023 (5)0.5030 (4)0.3377 (3)0.054 (3)
H6H0.93360.47530.33910.065*
C1I1.1296 (4)0.5849 (3)0.1096 (2)0.0332 (19)
C2I1.2259 (5)0.6371 (4)0.0900 (3)0.073 (3)
H2I1.23590.66160.11980.088*
C3I1.3076 (4)0.6535 (4)0.0269 (4)0.080 (4)
H3I1.37340.68920.01360.095*
C4I1.2929 (5)0.6177 (4)0.0166 (3)0.069 (3)
H4I1.34870.62890.05970.083*
C5I1.1966 (5)0.5655 (4)0.0029 (3)0.055 (3)
H5I1.18650.54100.02680.066*
C6I1.1149 (4)0.5491 (3)0.0660 (3)0.042 (2)
H6I1.04910.51350.07940.051*
P41.02964 (15)0.36739 (11)0.25129 (10)0.0310 (5)
C1K1.1883 (3)0.3990 (3)0.2335 (3)0.0362 (19)
C2K1.2585 (4)0.4085 (3)0.1684 (3)0.043 (2)
H2K1.22570.39770.13410.051*
C3K1.3767 (4)0.4338 (3)0.1536 (3)0.057 (3)
H3K1.42470.44030.10910.068*
C4K1.4246 (3)0.4495 (3)0.2038 (4)0.065 (3)
H4K1.50540.46680.19360.078*
C5K1.3544 (4)0.4400 (3)0.2688 (3)0.061 (3)
H5K1.38710.45080.30320.073*
C6K1.2362 (4)0.4148 (3)0.2837 (2)0.047 (2)
H6K1.18820.40830.32820.056*
C1L1.0048 (4)0.2987 (3)0.35143 (19)0.0297 (17)
C2L1.0918 (3)0.2493 (3)0.3838 (2)0.038 (2)
H2L1.16560.25170.35460.046*
C3L1.0709 (4)0.1964 (3)0.4588 (2)0.047 (2)
H3L1.13040.16270.48090.056*
C4L0.9630 (4)0.1929 (3)0.50151 (19)0.052 (2)
H4L0.94870.15670.55280.062*
C5L0.8760 (4)0.2422 (3)0.4692 (2)0.050 (2)
H5L0.80230.23980.49840.060*
C6L0.8969 (3)0.2951 (3)0.3941 (2)0.040 (2)
H6L0.83750.32880.37210.048*
C1M1.0313 (4)0.3070 (3)0.2035 (2)0.0320 (18)
C2M1.0978 (4)0.2415 (3)0.2253 (2)0.043 (2)
H2M1.14310.22890.26390.052*
C3M1.0979 (5)0.1944 (3)0.1907 (3)0.051 (2)
H3M1.14340.14970.20570.061*
C4M1.0316 (5)0.2129 (3)0.1343 (3)0.052 (2)
H4M1.03170.18070.11070.063*
C5M0.9651 (4)0.2784 (3)0.1125 (3)0.054 (3)
H5M0.91980.29100.07390.064*
C6M0.9650 (4)0.3254 (3)0.1471 (3)0.039 (2)
H6M0.91960.37020.13220.047*
N120.7550 (5)0.5351 (3)0.1839 (3)0.0402 (17)
C220.7491 (7)0.5652 (5)0.1083 (4)0.049 (2)
O220.8141 (5)0.5471 (4)0.0672 (3)0.0575 (18)
N320.6630 (6)0.6189 (5)0.0795 (4)0.073 (3)
C320.6569 (9)0.6588 (8)0.0032 (6)0.126 (6)
H32A0.61340.62410.01510.189*
H32B0.73710.67070.03140.189*
H32C0.61640.70740.01620.189*
C420.6012 (7)0.6435 (5)0.1242 (5)0.067 (3)
C520.6068 (6)0.6133 (5)0.1996 (5)0.056 (3)
C620.6914 (6)0.5559 (4)0.2330 (4)0.041 (2)
O620.7085 (5)0.5269 (4)0.2983 (3)0.0555 (17)
N720.5364 (7)0.6570 (5)0.2221 (5)0.082 (3)
C720.5270 (10)0.6501 (7)0.2942 (5)0.085 (4)
H72A0.46380.61090.32740.128*
H72B0.50880.70060.29250.128*
H72C0.60190.63410.31270.128*
C820.4884 (9)0.7080 (6)0.1599 (6)0.083 (4)
H820.43230.74400.16190.099*
N920.5251 (7)0.7037 (5)0.0977 (5)0.076 (3)
C450.834 (4)0.198 (3)0.783 (2)0.153 (10)*0.406 (10)
H45A0.79820.22450.81050.229*0.406 (10)
H45B0.90810.22630.75170.229*0.406 (10)
H45C0.85040.14450.81720.229*0.406 (10)
C430.750 (3)0.195 (4)0.734 (3)0.207 (14)*0.406 (10)
H43A0.67870.16190.76530.248*0.406 (10)
H43B0.72590.24810.70350.248*0.406 (10)
O50.804 (2)0.1634 (17)0.6846 (14)0.120 (5)*0.406 (10)
H50.777 (19)0.165 (18)0.634 (12)0.179*0.406 (10)
C490.186 (2)0.2073 (19)0.6937 (18)0.153 (10)*0.594 (10)
H49A0.16810.25700.64840.229*0.594 (10)
H49B0.23220.21630.73290.229*0.594 (10)
H49C0.23140.17150.68400.229*0.594 (10)
C470.072 (3)0.1717 (19)0.718 (2)0.207 (14)*0.594 (10)
H47A0.01090.21510.69780.248*0.594 (10)
H47B0.08330.14980.77280.248*0.594 (10)
O60.0238 (13)0.1127 (10)0.7008 (9)0.120 (5)*0.594 (10)
H60.068 (2)0.101 (8)0.683 (12)0.179*0.594 (10)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Pt10.02653 (16)0.0303 (2)0.02201 (16)0.00796 (13)0.00739 (12)0.00972 (14)
Cl10.0603 (12)0.0396 (12)0.0343 (11)0.0090 (9)0.0128 (9)0.0167 (9)
P10.0204 (8)0.0336 (11)0.0228 (9)0.0054 (7)0.0063 (7)0.0107 (8)
C1A0.025 (3)0.036 (4)0.023 (4)0.000 (3)0.007 (3)0.011 (3)
C2A0.026 (3)0.036 (4)0.027 (4)0.004 (3)0.006 (3)0.005 (3)
C3A0.036 (4)0.045 (5)0.039 (5)0.000 (4)0.001 (3)0.014 (4)
C4A0.046 (5)0.040 (5)0.027 (4)0.002 (4)0.013 (3)0.005 (4)
C5A0.037 (4)0.047 (5)0.029 (4)0.010 (4)0.013 (3)0.010 (4)
C6A0.027 (4)0.046 (5)0.026 (4)0.004 (3)0.007 (3)0.012 (3)
C1B0.022 (3)0.032 (4)0.022 (3)0.002 (3)0.001 (3)0.012 (3)
C2B0.029 (4)0.029 (4)0.043 (4)0.008 (3)0.013 (3)0.020 (4)
C3B0.020 (3)0.043 (5)0.046 (5)0.005 (3)0.013 (3)0.014 (4)
C4B0.030 (4)0.040 (5)0.056 (5)0.016 (3)0.012 (4)0.017 (4)
C5B0.035 (4)0.038 (5)0.052 (5)0.006 (3)0.004 (4)0.021 (4)
C6B0.027 (4)0.035 (5)0.032 (4)0.007 (3)0.011 (3)0.014 (3)
C1C0.026 (4)0.040 (5)0.028 (4)0.006 (3)0.009 (3)0.012 (4)
C2C0.028 (4)0.053 (6)0.036 (4)0.001 (3)0.014 (3)0.018 (4)
C3C0.037 (5)0.085 (8)0.073 (7)0.002 (5)0.026 (5)0.044 (6)
C4C0.019 (4)0.120 (10)0.089 (8)0.014 (5)0.012 (5)0.039 (8)
C5C0.024 (4)0.092 (8)0.059 (6)0.000 (4)0.000 (4)0.027 (6)
C6C0.024 (4)0.053 (6)0.038 (5)0.001 (3)0.003 (3)0.010 (4)
P20.0261 (9)0.0329 (11)0.0230 (9)0.0036 (8)0.0059 (7)0.0089 (8)
C1D0.036 (4)0.026 (4)0.026 (4)0.006 (3)0.012 (3)0.005 (3)
C2D0.039 (5)0.067 (7)0.043 (5)0.012 (4)0.021 (4)0.011 (5)
C3D0.052 (6)0.069 (7)0.064 (7)0.018 (5)0.038 (5)0.009 (5)
C4D0.066 (6)0.064 (7)0.062 (6)0.008 (5)0.045 (5)0.010 (5)
C5D0.063 (6)0.102 (9)0.031 (5)0.026 (6)0.023 (4)0.024 (5)
C6D0.049 (5)0.076 (7)0.024 (4)0.015 (4)0.011 (4)0.019 (4)
C1E0.023 (3)0.037 (5)0.024 (4)0.001 (3)0.000 (3)0.009 (3)
C2E0.032 (4)0.042 (5)0.040 (4)0.011 (3)0.010 (3)0.020 (4)
C3E0.044 (5)0.045 (6)0.055 (6)0.006 (4)0.001 (4)0.023 (5)
C4E0.049 (5)0.050 (6)0.039 (5)0.010 (4)0.003 (4)0.019 (4)
C5E0.042 (4)0.046 (5)0.039 (5)0.005 (4)0.008 (4)0.016 (4)
C6E0.033 (4)0.034 (5)0.038 (4)0.002 (3)0.008 (3)0.016 (4)
C1F0.028 (4)0.042 (5)0.029 (4)0.002 (3)0.002 (3)0.013 (4)
C2F0.046 (5)0.048 (6)0.038 (5)0.001 (4)0.012 (4)0.010 (4)
C3F0.058 (6)0.066 (7)0.044 (5)0.011 (5)0.017 (4)0.007 (5)
C4F0.038 (5)0.080 (8)0.067 (7)0.014 (5)0.019 (4)0.050 (6)
C5F0.033 (4)0.061 (6)0.057 (6)0.002 (4)0.006 (4)0.028 (5)
C6F0.029 (4)0.054 (6)0.037 (5)0.009 (4)0.003 (3)0.021 (4)
N110.037 (3)0.030 (4)0.024 (3)0.013 (3)0.002 (3)0.001 (3)
C210.046 (5)0.035 (5)0.028 (4)0.026 (4)0.014 (4)0.009 (4)
O210.039 (3)0.068 (4)0.035 (3)0.029 (3)0.007 (3)0.009 (3)
N310.058 (5)0.050 (5)0.048 (4)0.029 (4)0.019 (4)0.012 (4)
C310.087 (8)0.076 (8)0.105 (9)0.057 (7)0.028 (7)0.019 (7)
C410.071 (6)0.036 (5)0.047 (5)0.016 (5)0.016 (5)0.011 (4)
C510.062 (5)0.026 (4)0.024 (4)0.007 (4)0.005 (4)0.004 (3)
C610.050 (5)0.019 (4)0.029 (4)0.008 (3)0.008 (3)0.006 (3)
O610.035 (3)0.039 (3)0.046 (3)0.004 (2)0.009 (2)0.012 (3)
N710.084 (6)0.038 (5)0.055 (5)0.003 (4)0.009 (4)0.007 (4)
C710.091 (9)0.067 (8)0.086 (9)0.003 (6)0.009 (7)0.015 (7)
C810.158 (13)0.041 (7)0.088 (9)0.024 (8)0.058 (9)0.004 (6)
N910.094 (7)0.045 (5)0.071 (6)0.018 (5)0.022 (5)0.001 (5)
Pt20.02214 (16)0.02350 (19)0.0401 (2)0.00313 (13)0.00728 (14)0.00960 (16)
Cl20.0291 (9)0.0362 (11)0.0593 (13)0.0021 (8)0.0049 (8)0.0182 (10)
P30.0261 (9)0.0253 (11)0.0360 (11)0.0018 (7)0.0084 (8)0.0098 (9)
C1G0.024 (3)0.025 (4)0.033 (4)0.003 (3)0.002 (3)0.011 (3)
C2G0.054 (5)0.039 (5)0.031 (4)0.005 (4)0.004 (4)0.014 (4)
C3G0.068 (6)0.040 (5)0.051 (6)0.006 (4)0.002 (4)0.024 (4)
C4G0.038 (4)0.026 (4)0.055 (5)0.006 (3)0.007 (4)0.010 (4)
C5G0.040 (4)0.041 (5)0.036 (4)0.011 (4)0.007 (3)0.009 (4)
C6G0.031 (4)0.033 (5)0.033 (4)0.004 (3)0.001 (3)0.007 (3)
C1H0.040 (4)0.039 (5)0.041 (5)0.002 (4)0.017 (4)0.008 (4)
C2H0.123 (10)0.135 (13)0.061 (7)0.080 (9)0.043 (7)0.009 (8)
C3H0.145 (14)0.25 (2)0.078 (10)0.108 (14)0.058 (10)0.016 (12)
C4H0.124 (12)0.174 (17)0.072 (9)0.008 (11)0.048 (9)0.051 (10)
C5H0.091 (8)0.115 (11)0.052 (7)0.004 (7)0.032 (6)0.027 (7)
C6H0.051 (5)0.067 (7)0.038 (5)0.001 (5)0.010 (4)0.019 (5)
C1I0.028 (4)0.027 (4)0.042 (5)0.005 (3)0.004 (3)0.015 (4)
C2I0.038 (5)0.095 (9)0.078 (7)0.026 (5)0.020 (5)0.041 (7)
C3I0.039 (5)0.105 (10)0.089 (8)0.021 (5)0.017 (5)0.047 (8)
C4I0.042 (5)0.090 (9)0.051 (6)0.027 (5)0.001 (5)0.017 (6)
C5I0.058 (6)0.060 (7)0.044 (5)0.022 (5)0.017 (4)0.021 (5)
C6I0.044 (5)0.037 (5)0.038 (5)0.000 (4)0.009 (4)0.010 (4)
P40.0248 (9)0.0257 (11)0.0340 (11)0.0039 (7)0.0060 (8)0.0065 (9)
C1K0.024 (3)0.022 (4)0.047 (5)0.006 (3)0.007 (3)0.002 (3)
C2K0.029 (4)0.031 (5)0.057 (5)0.003 (3)0.003 (4)0.012 (4)
C3K0.037 (5)0.031 (5)0.078 (7)0.002 (4)0.004 (4)0.008 (5)
C4K0.031 (5)0.035 (5)0.104 (9)0.003 (4)0.005 (5)0.013 (6)
C5K0.035 (5)0.047 (6)0.085 (7)0.001 (4)0.025 (5)0.013 (5)
C6K0.035 (4)0.042 (5)0.047 (5)0.002 (3)0.018 (4)0.003 (4)
C1L0.030 (4)0.022 (4)0.032 (4)0.001 (3)0.003 (3)0.009 (3)
C2L0.034 (4)0.038 (5)0.030 (4)0.008 (3)0.008 (3)0.004 (4)
C3L0.039 (4)0.044 (5)0.040 (5)0.010 (4)0.013 (4)0.004 (4)
C4L0.057 (5)0.051 (6)0.027 (4)0.004 (4)0.006 (4)0.002 (4)
C5L0.037 (4)0.056 (6)0.043 (5)0.001 (4)0.000 (4)0.014 (4)
C6L0.038 (4)0.042 (5)0.035 (4)0.002 (3)0.004 (3)0.013 (4)
C1M0.030 (4)0.027 (4)0.026 (4)0.005 (3)0.000 (3)0.003 (3)
C2M0.041 (4)0.042 (5)0.045 (5)0.016 (4)0.012 (4)0.018 (4)
C3M0.060 (5)0.041 (5)0.051 (5)0.018 (4)0.010 (4)0.022 (4)
C4M0.065 (6)0.059 (6)0.048 (5)0.004 (5)0.005 (4)0.038 (5)
C5M0.048 (5)0.077 (7)0.045 (5)0.017 (5)0.018 (4)0.032 (5)
C6M0.039 (4)0.050 (5)0.034 (4)0.015 (4)0.010 (3)0.023 (4)
N120.020 (3)0.029 (4)0.067 (5)0.015 (3)0.018 (3)0.016 (3)
C220.046 (5)0.036 (5)0.059 (6)0.011 (4)0.038 (5)0.010 (5)
O220.048 (4)0.076 (5)0.053 (4)0.020 (3)0.020 (3)0.031 (4)
N320.048 (5)0.071 (6)0.090 (7)0.016 (4)0.024 (5)0.026 (5)
C320.070 (8)0.135 (13)0.125 (11)0.018 (8)0.067 (8)0.004 (9)
C420.037 (5)0.044 (6)0.104 (9)0.006 (4)0.022 (5)0.018 (6)
C520.017 (4)0.040 (5)0.128 (9)0.002 (3)0.003 (5)0.058 (6)
C620.030 (4)0.033 (5)0.062 (6)0.001 (3)0.004 (4)0.024 (4)
O620.046 (3)0.053 (4)0.068 (4)0.006 (3)0.003 (3)0.032 (3)
N720.065 (6)0.074 (7)0.108 (8)0.003 (5)0.003 (5)0.047 (6)
C720.103 (9)0.101 (11)0.059 (7)0.008 (7)0.020 (6)0.041 (7)
C820.073 (7)0.060 (7)0.131 (11)0.036 (6)0.063 (8)0.045 (8)
N920.045 (4)0.069 (6)0.139 (9)0.030 (4)0.040 (5)0.064 (6)
Geometric parameters (Å, º) top
Pt1—N112.079 (5)C1G—C6G1.3900
Pt1—P12.239 (2)C2G—C3G1.3900
Pt1—P22.2697 (18)C2G—H2G0.9500
Pt1—Cl12.340 (2)C3G—C4G1.3900
P1—C1C1.819 (4)C3G—H3G0.9500
P1—C1B1.827 (3)C4G—C5G1.3900
P1—C1A1.849 (3)C4G—H4G0.9500
C1A—C2A1.3900C5G—C6G1.3900
C1A—C6A1.3900C5G—H5G0.9500
C2A—C3A1.3900C6G—H6G0.9500
C2A—H2A0.9500C1H—C6H1.3638
C3A—C4A1.3900C1H—C2H1.3752
C3A—H3A0.9500C2H—C3H1.3964
C4A—C5A1.3900C2H—H2H0.9500
C4A—H4A0.9500C3H—C4H1.3307
C5A—C6A1.3900C3H—H3H0.9500
C5A—H5A0.9500C4H—C5H1.3426
C6A—H6A0.9500C4H—H4H0.9500
C1B—C2B1.3900C5H—C6H1.3937
C1B—C6B1.3900C5H—H5H0.9500
C2B—C3B1.3900C6H—H6H0.9500
C2B—H2B0.9500C1I—C2I1.3900
C3B—C4B1.3900C1I—C6I1.3900
C3B—H3B0.9500C2I—C3I1.3900
C4B—C5B1.3900C2I—H2I0.9500
C4B—H4B0.9500C3I—C4I1.3900
C5B—C6B1.3900C3I—H3I0.9500
C5B—H5B0.9500C4I—C5I1.3900
C6B—H6B0.9500C4I—H4I0.9500
C1C—C2C1.3900C5I—C6I1.3900
C1C—C6C1.3900C5I—H5I0.9500
C2C—C3C1.3900C6I—H6I0.9500
C2C—H2C0.9500P4—C1M1.839 (4)
C3C—C4C1.3900P4—C1L1.847 (4)
C3C—H3C0.9500P4—C1K1.858 (4)
C4C—C5C1.3900C1K—C2K1.3900
C4C—H4C0.9500C1K—C6K1.3900
C5C—C6C1.3900C2K—C3K1.3900
C5C—H5C0.9500C2K—H2K0.9500
C6C—H6C0.9500C3K—C4K1.3900
P2—C1D1.832 (4)C3K—H3K0.9500
P2—C1F1.839 (4)C4K—C5K1.3900
P2—C1E1.839 (4)C4K—H4K0.9500
C1D—C2D1.3900C5K—C6K1.3900
C1D—C6D1.3900C5K—H5K0.9500
C2D—C3D1.3900C6K—H6K0.9500
C2D—H2D0.9500C1L—C2L1.3900
C3D—C4D1.3900C1L—C6L1.3900
C3D—H3D0.9500C2L—C3L1.3900
C4D—C5D1.3900C2L—H2L0.9500
C4D—H4D0.9500C3L—C4L1.3900
C5D—C6D1.3900C3L—H3L0.9500
C5D—H5D0.9500C4L—C5L1.3900
C6D—H6D0.9500C4L—H4L0.9500
C1E—C2E1.3900C5L—C6L1.3900
C1E—C6E1.3900C5L—H5L0.9500
C2E—C3E1.3900C6L—H6L0.9500
C2E—H2E0.9500C1M—C2M1.3900
C3E—C4E1.3900C1M—C6M1.3900
C3E—H3E0.9500C2M—C3M1.3900
C4E—C5E1.3900C2M—H2M0.9500
C4E—H4E0.9500C3M—C4M1.3900
C5E—C6E1.3900C3M—H3M0.9500
C5E—H5E0.9500C4M—C5M1.3900
C6E—H6E0.9500C4M—H4M0.9500
C1F—C2F1.3900C5M—C6M1.3900
C1F—C6F1.3900C5M—H5M0.9500
C2F—C3F1.3900C6M—H6M0.9500
C2F—H2F0.9500N12—C621.362 (8)
C3F—C4F1.3900N12—C221.401 (8)
C3F—H3F0.9500C22—O221.213 (9)
C4F—C5F1.3900C22—N321.407 (8)
C4F—H4F0.9500N32—C421.331 (9)
C5F—C6F1.3900N32—C321.524 (10)
C5F—H5F0.9500C32—H32A0.9800
C6F—H6F0.9500C32—H32B0.9800
N11—C611.369 (7)C32—H32C0.9800
N11—C211.406 (7)C42—N921.392 (9)
C21—O211.235 (8)C42—C521.397 (10)
C21—N311.395 (7)C52—N721.343 (9)
N31—C411.341 (8)C52—C621.453 (8)
N31—C311.509 (8)C62—O621.243 (8)
C31—H31A0.9800N72—C821.395 (10)
C31—H31B0.9800N72—C721.417 (10)
C31—H31C0.9800C72—H72A0.9800
C41—N911.376 (8)C72—H72B0.9800
C41—C511.401 (8)C72—H72C0.9800
C51—N711.346 (8)C82—N921.327 (11)
C51—C611.439 (7)C82—H820.9500
C61—O611.248 (7)C45—C431.512 (15)
N71—C811.394 (8)C45—H45A0.9800
N71—C711.433 (8)C45—H45B0.9800
C71—H71A0.9800C45—H45C0.9800
C71—H71B0.9800C43—O51.461 (14)
C71—H71C0.9800C43—H43A0.9900
C81—N911.356 (9)C43—H43B0.9900
C81—H810.9500O5—H51.118 (14)
Pt2—N122.097 (5)C49—C471.511 (14)
Pt2—P32.251 (2)C49—H49A0.9800
Pt2—P42.2898 (17)C49—H49B0.9800
Pt2—Cl22.349 (2)C49—H49C0.9800
P3—C1I1.823 (4)C47—O61.425 (14)
P3—C1H1.827 (5)C47—H47A0.9900
P3—C1G1.841 (4)C47—H47B0.9900
C1G—C2G1.3900O6—H61.121 (14)
N11—Pt1—P189.67 (19)C2G—C1G—P3119.9 (3)
N11—Pt1—P2170.62 (17)C6G—C1G—P3119.9 (3)
P1—Pt1—P298.54 (7)C1G—C2G—C3G120.0
N11—Pt1—Cl186.84 (19)C1G—C2G—H2G120.0
P1—Pt1—Cl1175.07 (8)C3G—C2G—H2G120.0
P2—Pt1—Cl185.24 (7)C2G—C3G—C4G120.0
C1C—P1—C1B110.9 (2)C2G—C3G—H3G120.0
C1C—P1—C1A100.3 (2)C4G—C3G—H3G120.0
C1B—P1—C1A104.1 (2)C5G—C4G—C3G120.0
C1C—P1—Pt1115.89 (17)C5G—C4G—H4G120.0
C1B—P1—Pt1109.99 (16)C3G—C4G—H4G120.0
C1A—P1—Pt1114.7 (2)C6G—C5G—C4G120.0
C2A—C1A—C6A120.0C6G—C5G—H5G120.0
C2A—C1A—P1122.0 (2)C4G—C5G—H5G120.0
C6A—C1A—P1118.0 (2)C5G—C6G—C1G120.0
C3A—C2A—C1A120.0C5G—C6G—H6G120.0
C3A—C2A—H2A120.0C1G—C6G—H6G120.0
C1A—C2A—H2A120.0C6H—C1H—C2H118.5
C2A—C3A—C4A120.0C6H—C1H—P3117.1 (4)
C2A—C3A—H3A120.0C2H—C1H—P3124.3 (4)
C4A—C3A—H3A120.0C1H—C2H—C3H118.7
C5A—C4A—C3A120.0C1H—C2H—H2H120.7
C5A—C4A—H4A120.0C3H—C2H—H2H120.7
C3A—C4A—H4A120.0C4H—C3H—C2H122.0
C4A—C5A—C6A120.0C4H—C3H—H3H119.0
C4A—C5A—H5A120.0C2H—C3H—H3H119.0
C6A—C5A—H5A120.0C3H—C4H—C5H119.9
C5A—C6A—C1A120.0C3H—C4H—H4H120.1
C5A—C6A—H6A120.0C5H—C4H—H4H120.1
C1A—C6A—H6A120.0C4H—C5H—C6H119.7
C2B—C1B—C6B120.0C4H—C5H—H5H120.2
C2B—C1B—P1115.2 (3)C6H—C5H—H5H120.2
C6B—C1B—P1124.7 (3)C1H—C6H—C5H121.1
C3B—C2B—C1B120.0C1H—C6H—H6H119.4
C3B—C2B—H2B120.0C5H—C6H—H6H119.4
C1B—C2B—H2B120.0C2I—C1I—C6I120.0
C4B—C3B—C2B120.0C2I—C1I—P3123.8 (3)
C4B—C3B—H3B120.0C6I—C1I—P3116.1 (3)
C2B—C3B—H3B120.0C1I—C2I—C3I120.0
C3B—C4B—C5B120.0C1I—C2I—H2I120.0
C3B—C4B—H4B120.0C3I—C2I—H2I120.0
C5B—C4B—H4B120.0C2I—C3I—C4I120.0
C6B—C5B—C4B120.0C2I—C3I—H3I120.0
C6B—C5B—H5B120.0C4I—C3I—H3I120.0
C4B—C5B—H5B120.0C3I—C4I—C5I120.0
C5B—C6B—C1B120.0C3I—C4I—H4I120.0
C5B—C6B—H6B120.0C5I—C4I—H4I120.0
C1B—C6B—H6B120.0C4I—C5I—C6I120.0
C2C—C1C—C6C120.0C4I—C5I—H5I120.0
C2C—C1C—P1121.1 (3)C6I—C5I—H5I120.0
C6C—C1C—P1118.9 (3)C5I—C6I—C1I120.0
C3C—C2C—C1C120.0C5I—C6I—H6I120.0
C3C—C2C—H2C120.0C1I—C6I—H6I120.0
C1C—C2C—H2C120.0C1M—P4—C1L106.0 (2)
C2C—C3C—C4C120.0C1M—P4—C1K101.9 (2)
C2C—C3C—H3C120.0C1L—P4—C1K102.5 (2)
C4C—C3C—H3C120.0C1M—P4—Pt2111.81 (16)
C5C—C4C—C3C120.0C1L—P4—Pt2113.39 (16)
C5C—C4C—H4C120.0C1K—P4—Pt2119.68 (18)
C3C—C4C—H4C120.0C2K—C1K—C6K120.0
C6C—C5C—C4C120.0C2K—C1K—P4119.3 (3)
C6C—C5C—H5C120.0C6K—C1K—P4120.6 (3)
C4C—C5C—H5C120.0C3K—C2K—C1K120.0
C5C—C6C—C1C120.0C3K—C2K—H2K120.0
C5C—C6C—H6C120.0C1K—C2K—H2K120.0
C1C—C6C—H6C120.0C2K—C3K—C4K120.0
C1D—P2—C1F108.5 (2)C2K—C3K—H3K120.0
C1D—P2—C1E103.3 (2)C4K—C3K—H3K120.0
C1F—P2—C1E101.6 (2)C5K—C4K—C3K120.0
C1D—P2—Pt1110.60 (19)C5K—C4K—H4K120.0
C1F—P2—Pt1109.14 (16)C3K—C4K—H4K120.0
C1E—P2—Pt1122.72 (18)C4K—C5K—C6K120.0
C2D—C1D—C6D120.0C4K—C5K—H5K120.0
C2D—C1D—P2117.4 (3)C6K—C5K—H5K120.0
C6D—C1D—P2122.6 (3)C5K—C6K—C1K120.0
C3D—C2D—C1D120.0C5K—C6K—H6K120.0
C3D—C2D—H2D120.0C1K—C6K—H6K120.0
C1D—C2D—H2D120.0C2L—C1L—C6L120.0
C2D—C3D—C4D120.0C2L—C1L—P4120.5 (2)
C2D—C3D—H3D120.0C6L—C1L—P4119.4 (2)
C4D—C3D—H3D120.0C1L—C2L—C3L120.0
C5D—C4D—C3D120.0C1L—C2L—H2L120.0
C5D—C4D—H4D120.0C3L—C2L—H2L120.0
C3D—C4D—H4D120.0C4L—C3L—C2L120.0
C4D—C5D—C6D120.0C4L—C3L—H3L120.0
C4D—C5D—H5D120.0C2L—C3L—H3L120.0
C6D—C5D—H5D120.0C3L—C4L—C5L120.0
C5D—C6D—C1D120.0C3L—C4L—H4L120.0
C5D—C6D—H6D120.0C5L—C4L—H4L120.0
C1D—C6D—H6D120.0C4L—C5L—C6L120.0
C2E—C1E—C6E120.0C4L—C5L—H5L120.0
C2E—C1E—P2122.1 (3)C6L—C5L—H5L120.0
C6E—C1E—P2117.9 (3)C5L—C6L—C1L120.0
C3E—C2E—C1E120.0C5L—C6L—H6L120.0
C3E—C2E—H2E120.0C1L—C6L—H6L120.0
C1E—C2E—H2E120.0C2M—C1M—C6M120.0
C2E—C3E—C4E120.0C2M—C1M—P4119.4 (3)
C2E—C3E—H3E120.0C6M—C1M—P4120.6 (3)
C4E—C3E—H3E120.0C3M—C2M—C1M120.0
C5E—C4E—C3E120.0C3M—C2M—H2M120.0
C5E—C4E—H4E120.0C1M—C2M—H2M120.0
C3E—C4E—H4E120.0C2M—C3M—C4M120.0
C4E—C5E—C6E120.0C2M—C3M—H3M120.0
C4E—C5E—H5E120.0C4M—C3M—H3M120.0
C6E—C5E—H5E120.0C5M—C4M—C3M120.0
C5E—C6E—C1E120.0C5M—C4M—H4M120.0
C5E—C6E—H6E120.0C3M—C4M—H4M120.0
C1E—C6E—H6E120.0C6M—C5M—C4M120.0
C2F—C1F—C6F120.0C6M—C5M—H5M120.0
C2F—C1F—P2119.9 (3)C4M—C5M—H5M120.0
C6F—C1F—P2120.1 (3)C5M—C6M—C1M120.0
C1F—C2F—C3F120.0C5M—C6M—H6M120.0
C1F—C2F—H2F120.0C1M—C6M—H6M120.0
C3F—C2F—H2F120.0C62—N12—C22127.2 (5)
C4F—C3F—C2F120.0C62—N12—Pt2119.6 (4)
C4F—C3F—H3F120.0C22—N12—Pt2112.8 (4)
C2F—C3F—H3F120.0O22—C22—N12123.3 (6)
C3F—C4F—C5F120.0O22—C22—N32119.0 (7)
C3F—C4F—H4F120.0N12—C22—N32117.7 (7)
C5F—C4F—H4F120.0C42—N32—C22117.5 (7)
C6F—C5F—C4F120.0C42—N32—C32120.6 (7)
C6F—C5F—H5F120.0C22—N32—C32120.9 (7)
C4F—C5F—H5F120.0N32—C32—H32A109.5
C5F—C6F—C1F120.0N32—C32—H32B109.5
C5F—C6F—H6F120.0H32A—C32—H32B109.5
C1F—C6F—H6F120.0N32—C32—H32C109.5
C61—N11—C21125.7 (5)H32A—C32—H32C109.5
C61—N11—Pt1120.3 (4)H32B—C32—H32C109.5
C21—N11—Pt1114.0 (4)N32—C42—N92121.2 (8)
O21—C21—N31122.2 (6)N32—C42—C52124.4 (7)
O21—C21—N11120.9 (5)N92—C42—C52114.4 (7)
N31—C21—N11116.9 (6)N72—C52—C42104.8 (6)
C41—N31—C21119.5 (6)N72—C52—C62134.2 (8)
C41—N31—C31120.7 (6)C42—C52—C62120.2 (6)
C21—N31—C31119.5 (6)O62—C62—N12120.9 (6)
N31—C31—H31A109.5O62—C62—C52126.6 (7)
N31—C31—H31B109.5N12—C62—C52112.5 (6)
H31A—C31—H31B109.5C52—N72—C82105.2 (7)
N31—C31—H31C109.5C52—N72—C72122.5 (8)
H31A—C31—H31C109.5C82—N72—C72132.1 (8)
H31B—C31—H31C109.5N72—C72—H72A109.5
N31—C41—N91123.5 (7)N72—C72—H72B109.5
N31—C41—C51123.9 (6)H72A—C72—H72B109.5
N91—C41—C51112.5 (6)N72—C72—H72C109.5
N71—C51—C41106.1 (5)H72A—C72—H72C109.5
N71—C51—C61135.2 (6)H72B—C72—H72C109.5
C41—C51—C61118.3 (6)N92—C82—N72116.5 (8)
O61—C61—N11121.0 (5)N92—C82—H82121.7
O61—C61—C51123.5 (6)N72—C82—H82121.7
N11—C61—C51115.5 (5)C82—N92—C4299.0 (7)
C51—N71—C81106.0 (7)C43—C45—H45A109.5
C51—N71—C71127.3 (7)C43—C45—H45B109.5
C81—N71—C71126.7 (8)H45A—C45—H45B109.5
N71—C71—H71A109.5C43—C45—H45C109.5
N71—C71—H71B109.5H45A—C45—H45C109.5
H71A—C71—H71B109.5H45B—C45—H45C109.5
N71—C71—H71C109.5O5—C43—C45112.1 (19)
H71A—C71—H71C109.5O5—C43—H43A109.2
H71B—C71—H71C109.5C45—C43—H43A109.2
N91—C81—N71113.6 (7)O5—C43—H43B109.2
N91—C81—H81123.2C45—C43—H43B109.2
N71—C81—H81123.2H43A—C43—H43B107.9
C81—N91—C41101.7 (6)C43—O5—H5131 (2)
N12—Pt2—P388.52 (18)C47—C49—H49A109.5
N12—Pt2—P4174.13 (19)C47—C49—H49B109.5
P3—Pt2—P496.96 (7)H49A—C49—H49B109.5
N12—Pt2—Cl284.79 (18)C47—C49—H49C109.5
P3—Pt2—Cl2173.03 (7)H49A—C49—H49C109.5
P4—Pt2—Cl289.79 (7)H49B—C49—H49C109.5
C1I—P3—C1H113.6 (3)O6—C47—C49121 (2)
C1I—P3—C1G102.1 (2)O6—C47—H47A107.0
C1H—P3—C1G102.6 (3)C49—C47—H47A107.0
C1I—P3—Pt2113.9 (2)O6—C47—H47B107.0
C1H—P3—Pt2109.6 (2)C49—C47—H47B107.0
C1G—P3—Pt2114.34 (18)H47A—C47—H47B106.8
C2G—C1G—C6G120.0C47—O6—H6133 (2)
N11—Pt1—P1—C1C104.7 (2)N12—Pt2—P3—C1I113.3 (3)
P2—Pt1—P1—C1C70.7 (2)P4—Pt2—P3—C1I64.6 (2)
N11—Pt1—P1—C1B128.5 (2)N12—Pt2—P3—C1H118.1 (3)
P2—Pt1—P1—C1B56.07 (18)P4—Pt2—P3—C1H63.9 (2)
N11—Pt1—P1—C1A11.5 (2)N12—Pt2—P3—C1G3.5 (2)
P2—Pt1—P1—C1A173.01 (16)P4—Pt2—P3—C1G178.54 (19)
C1C—P1—C1A—C2A130.1 (3)C1I—P3—C1G—C2G142.8 (3)
C1B—P1—C1A—C2A15.3 (4)C1H—P3—C1G—C2G24.9 (3)
Pt1—P1—C1A—C2A105.0 (3)Pt2—P3—C1G—C2G93.7 (3)
C1C—P1—C1A—C6A53.0 (3)C1I—P3—C1G—C6G42.4 (3)
C1B—P1—C1A—C6A167.8 (3)C1H—P3—C1G—C6G160.3 (3)
Pt1—P1—C1A—C6A71.9 (3)Pt2—P3—C1G—C6G81.0 (3)
C6A—C1A—C2A—C3A0.0C6G—C1G—C2G—C3G0.0
P1—C1A—C2A—C3A176.8 (4)P3—C1G—C2G—C3G174.7 (4)
C1A—C2A—C3A—C4A0.0C1G—C2G—C3G—C4G0.0
C2A—C3A—C4A—C5A0.0C2G—C3G—C4G—C5G0.0
C3A—C4A—C5A—C6A0.0C3G—C4G—C5G—C6G0.0
C4A—C5A—C6A—C1A0.0C4G—C5G—C6G—C1G0.0
C2A—C1A—C6A—C5A0.0C2G—C1G—C6G—C5G0.0
P1—C1A—C6A—C5A176.9 (4)P3—C1G—C6G—C5G174.7 (4)
C1C—P1—C1B—C2B177.4 (3)C1I—P3—C1H—C6H150.0 (4)
C1A—P1—C1B—C2B75.5 (3)C1G—P3—C1H—C6H100.6 (4)
Pt1—P1—C1B—C2B47.8 (3)Pt2—P3—C1H—C6H21.3 (5)
C1C—P1—C1B—C6B6.5 (4)C1I—P3—C1H—C2H32.7 (6)
C1A—P1—C1B—C6B100.6 (3)C1G—P3—C1H—C2H76.7 (5)
Pt1—P1—C1B—C6B136.1 (2)Pt2—P3—C1H—C2H161.4 (4)
C6B—C1B—C2B—C3B0.0C6H—C1H—C2H—C3H0.3
P1—C1B—C2B—C3B176.3 (3)P3—C1H—C2H—C3H177.6 (6)
C1B—C2B—C3B—C4B0.0C1H—C2H—C3H—C4H1.7
C2B—C3B—C4B—C5B0.0C2H—C3H—C4H—C5H3.2
C3B—C4B—C5B—C6B0.0C3H—C4H—C5H—C6H2.5
C4B—C5B—C6B—C1B0.0C2H—C1H—C6H—C5H1.0
C2B—C1B—C6B—C5B0.0P3—C1H—C6H—C5H178.4 (5)
P1—C1B—C6B—C5B175.9 (4)C4H—C5H—C6H—C1H0.4
C1B—P1—C1C—C2C47.7 (4)C1H—P3—C1I—C2I41.8 (4)
C1A—P1—C1C—C2C61.9 (3)C1G—P3—C1I—C2I67.9 (4)
Pt1—P1—C1C—C2C174.0 (2)Pt2—P3—C1I—C2I168.3 (3)
C1B—P1—C1C—C6C131.9 (3)C1H—P3—C1I—C6I141.6 (3)
C1A—P1—C1C—C6C118.5 (3)C1G—P3—C1I—C6I108.6 (3)
Pt1—P1—C1C—C6C5.5 (3)Pt2—P3—C1I—C6I15.1 (3)
C6C—C1C—C2C—C3C0.0C6I—C1I—C2I—C3I0.0
P1—C1C—C2C—C3C179.6 (4)P3—C1I—C2I—C3I176.4 (4)
C1C—C2C—C3C—C4C0.0C1I—C2I—C3I—C4I0.0
C2C—C3C—C4C—C5C0.0C2I—C3I—C4I—C5I0.0
C3C—C4C—C5C—C6C0.0C3I—C4I—C5I—C6I0.0
C4C—C5C—C6C—C1C0.0C4I—C5I—C6I—C1I0.0
C2C—C1C—C6C—C5C0.0C2I—C1I—C6I—C5I0.0
P1—C1C—C6C—C5C179.6 (4)P3—C1I—C6I—C5I176.7 (4)
P1—Pt1—P2—C1D127.2 (2)P3—Pt2—P4—C1M128.39 (19)
Cl1—Pt1—P2—C1D49.6 (2)Cl2—Pt2—P4—C1M53.34 (19)
P1—Pt1—P2—C1F113.4 (2)P3—Pt2—P4—C1L111.8 (2)
Cl1—Pt1—P2—C1F69.8 (2)Cl2—Pt2—P4—C1L66.5 (2)
P1—Pt1—P2—C1E4.99 (19)P3—Pt2—P4—C1K9.5 (2)
Cl1—Pt1—P2—C1E171.81 (19)Cl2—Pt2—P4—C1K172.3 (2)
C1F—P2—C1D—C2D169.5 (3)C1M—P4—C1K—C2K30.7 (3)
C1E—P2—C1D—C2D83.2 (4)C1L—P4—C1K—C2K140.3 (3)
Pt1—P2—C1D—C2D49.8 (4)Pt2—P4—C1K—C2K93.2 (3)
C1F—P2—C1D—C6D10.4 (4)C1M—P4—C1K—C6K150.7 (3)
C1E—P2—C1D—C6D96.9 (4)C1L—P4—C1K—C6K41.1 (3)
Pt1—P2—C1D—C6D130.1 (3)Pt2—P4—C1K—C6K85.4 (3)
C6D—C1D—C2D—C3D0.0C6K—C1K—C2K—C3K0.0
P2—C1D—C2D—C3D179.9 (4)P4—C1K—C2K—C3K178.6 (4)
C1D—C2D—C3D—C4D0.0C1K—C2K—C3K—C4K0.0
C2D—C3D—C4D—C5D0.0C2K—C3K—C4K—C5K0.0
C3D—C4D—C5D—C6D0.0C3K—C4K—C5K—C6K0.0
C4D—C5D—C6D—C1D0.0C4K—C5K—C6K—C1K0.0
C2D—C1D—C6D—C5D0.0C2K—C1K—C6K—C5K0.0
P2—C1D—C6D—C5D179.9 (5)P4—C1K—C6K—C5K178.6 (4)
C1D—P2—C1E—C2E22.2 (3)C1M—P4—C1L—C2L69.4 (4)
C1F—P2—C1E—C2E134.6 (3)C1K—P4—C1L—C2L37.1 (4)
Pt1—P2—C1E—C2E103.4 (3)Pt2—P4—C1L—C2L167.5 (3)
C1D—P2—C1E—C6E158.7 (3)C1M—P4—C1L—C6L108.9 (3)
C1F—P2—C1E—C6E46.3 (3)C1K—P4—C1L—C6L144.6 (3)
Pt1—P2—C1E—C6E75.7 (3)Pt2—P4—C1L—C6L14.1 (4)
C6E—C1E—C2E—C3E0.0C6L—C1L—C2L—C3L0.0
P2—C1E—C2E—C3E179.1 (4)P4—C1L—C2L—C3L178.3 (4)
C1E—C2E—C3E—C4E0.0C1L—C2L—C3L—C4L0.0
C2E—C3E—C4E—C5E0.0C2L—C3L—C4L—C5L0.0
C3E—C4E—C5E—C6E0.0C3L—C4L—C5L—C6L0.0
C4E—C5E—C6E—C1E0.0C4L—C5L—C6L—C1L0.0
C2E—C1E—C6E—C5E0.0C2L—C1L—C6L—C5L0.0
P2—C1E—C6E—C5E179.1 (4)P4—C1L—C6L—C5L178.3 (4)
C1D—P2—C1F—C2F65.0 (4)C1L—P4—C1M—C2M47.0 (3)
C1E—P2—C1F—C2F43.4 (4)C1K—P4—C1M—C2M60.0 (3)
Pt1—P2—C1F—C2F174.4 (3)Pt2—P4—C1M—C2M171.0 (2)
C1D—P2—C1F—C6F116.4 (4)C1L—P4—C1M—C6M131.7 (3)
C1E—P2—C1F—C6F135.1 (3)C1K—P4—C1M—C6M121.3 (3)
Pt1—P2—C1F—C6F4.2 (4)Pt2—P4—C1M—C6M7.7 (3)
C6F—C1F—C2F—C3F0.0C6M—C1M—C2M—C3M0.0
P2—C1F—C2F—C3F178.6 (4)P4—C1M—C2M—C3M178.7 (4)
C1F—C2F—C3F—C4F0.0C1M—C2M—C3M—C4M0.0
C2F—C3F—C4F—C5F0.0C2M—C3M—C4M—C5M0.0
C3F—C4F—C5F—C6F0.0C3M—C4M—C5M—C6M0.0
C4F—C5F—C6F—C1F0.0C4M—C5M—C6M—C1M0.0
C2F—C1F—C6F—C5F0.0C2M—C1M—C6M—C5M0.0
P2—C1F—C6F—C5F178.6 (4)P4—C1M—C6M—C5M178.7 (4)
P1—Pt1—N11—C6183.3 (6)P3—Pt2—N12—C6285.0 (6)
Cl1—Pt1—N11—C6193.2 (6)Cl2—Pt2—N12—C6293.1 (6)
P1—Pt1—N11—C2194.5 (5)P3—Pt2—N12—C2288.8 (5)
Cl1—Pt1—N11—C2189.0 (5)Cl2—Pt2—N12—C2293.2 (5)
C61—N11—C21—O21176.2 (8)C62—N12—C22—O22175.3 (9)
Pt1—N11—C21—O211.4 (10)Pt2—N12—C22—O222.1 (11)
C61—N11—C21—N310.7 (12)C62—N12—C22—N324.8 (13)
Pt1—N11—C21—N31178.3 (6)Pt2—N12—C22—N32178.0 (6)
O21—C21—N31—C41173.3 (9)O22—C22—N32—C42173.4 (9)
N11—C21—N31—C413.6 (12)N12—C22—N32—C426.7 (13)
O21—C21—N31—C310.0 (14)O22—C22—N32—C324.7 (15)
N11—C21—N31—C31176.8 (8)N12—C22—N32—C32175.4 (9)
C21—N31—C41—N91175.9 (9)C22—N32—C42—N92171.8 (9)
C31—N31—C41—N912.8 (16)C32—N32—C42—N923.1 (15)
C21—N31—C41—C516.6 (14)C22—N32—C42—C527.5 (15)
C31—N31—C41—C51179.7 (9)C32—N32—C42—C52176.2 (9)
N31—C41—C51—N71179.4 (9)N32—C42—C52—N72176.8 (10)
N91—C41—C51—N712.9 (12)N92—C42—C52—N722.6 (11)
N31—C41—C51—C616.2 (14)N32—C42—C52—C625.6 (15)
N91—C41—C51—C61176.0 (9)N92—C42—C52—C62173.7 (8)
C21—N11—C61—O61178.7 (7)C22—N12—C62—O62177.0 (8)
Pt1—N11—C61—O611.3 (10)Pt2—N12—C62—O624.3 (11)
C21—N11—C61—C510.5 (12)C22—N12—C62—C522.7 (12)
Pt1—N11—C61—C51177.9 (5)Pt2—N12—C62—C52175.5 (5)
N71—C51—C61—O615.6 (16)N72—C52—C62—O628.9 (16)
C41—C51—C61—O61176.2 (8)C42—C52—C62—O62176.9 (8)
N71—C51—C61—N11173.6 (10)N72—C52—C62—N12170.8 (10)
C41—C51—C61—N112.9 (11)C42—C52—C62—N122.8 (12)
C41—C51—N71—C812.3 (11)C42—C52—N72—C822.9 (11)
C61—C51—N71—C81173.7 (11)C62—C52—N72—C82172.3 (10)
C41—C51—N71—C71179.0 (10)C42—C52—N72—C72173.5 (10)
C61—C51—N71—C717.6 (18)C62—C52—N72—C724.2 (17)
C51—N71—C81—N911.1 (15)C52—N72—C82—N922.7 (14)
C71—N71—C81—N91179.8 (11)C72—N72—C82—N92173.2 (12)
N71—C81—N91—C410.6 (15)N72—C82—N92—C421.1 (13)
N31—C41—N91—C81179.9 (11)N32—C42—N92—C82178.5 (10)
C51—C41—N91—C812.1 (13)C52—C42—N92—C820.9 (12)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O5—H5···O611.12 (1)2.13 (2)2.74 (2)111 (2)
O6—H6···O211.12 (1)2.43 (2)3.089 (17)116 (2)
C3A—H3A···Cl20.952.833.549 (4)133
C3G—H3G···O21i0.952.543.469 (7)167
C5E—H5E···Cl2ii0.952.813.511 (5)131
C5I—H5I···O22iii0.952.213.129 (8)162
C6L—H6L···Cl20.952.733.428 (5)131
C49—H49C···O61iv0.982.382.94 (3)116
C72—H72B···Cl1i0.982.783.571 (13)138
Symmetry codes: (i) x+1, y+1, z+1; (ii) x+1, y, z+1; (iii) x+2, y+1, z; (iv) x1, y, z.

Experimental details

(I)(II)
Crystal data
Chemical formula[Pt(C7H7N4O2)2(C18H15P)2][PtCl(C7H7N4O2)(C18H15P)2]·0.5C2H6O
Mr1077.96957.28
Crystal system, space groupMonoclinic, P21/cTriclinic, P1
Temperature (K)183183
a, b, c (Å)9.7839 (5), 20.7991 (10), 22.0788 (12)11.4777 (9), 19.3276 (13), 20.5946 (17)
α, β, γ (°)90, 99.172 (6), 9062.565 (8), 81.354 (10), 89.019 (9)
V3)4435.5 (4)4001.7 (5)
Z44
Radiation typeMo KαMo Kα
µ (mm1)3.293.70
Crystal size (mm)0.27 × 0.16 × 0.080.36 × 0.18 × 0.06
Data collection
DiffractometerStoe IPDS
diffractometer
Stoe IPDS
diffractometer
Absorption correctionNumerical
(Coppens et al., 1965)
Numerical
(Coppens et al., 1965)
Tmin, Tmax0.470, 0.7790.350, 0.809
No. of measured, independent and
observed [I > 2σ(I)] reflections
52916, 13203, 9092 43394, 19993, 8805
Rint0.0670.096
(sin θ/λ)max1)0.7100.689
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.034, 0.084, 1.01 0.042, 0.092, 0.69
No. of reflections1320319993
No. of parameters585839
No. of restraints059
H-atom treatmentH-atom parameters constrainedH atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å3)1.42, 3.351.40, 2.62

Computer programs: IPDS (Stoe & Cie, 1999), X-RED in IPDS, SHELXS97 (Sheldrick, 1990), SHELXL97 (Sheldrick, 1997), PLATON (Spek, 1990) and PLUTON (Spek, 1997), SHELXL97.

Selected geometric parameters (Å, º) for (I) top
Pt—N712.069 (3)N71—C811.315 (6)
Pt—N722.071 (3)C81—N911.341 (6)
Pt—P22.2685 (11)N12—C221.402 (7)
Pt—P12.2792 (11)N12—C621.412 (6)
N11—C211.401 (6)N12—C121.482 (6)
N11—C611.412 (6)C22—O221.226 (6)
N11—C111.476 (7)C22—N321.374 (6)
C21—O211.225 (6)N32—C421.390 (6)
C21—N311.377 (7)N32—C321.460 (6)
N31—C411.391 (6)C42—N921.356 (6)
N31—C311.462 (6)C42—C521.370 (6)
C41—N911.349 (6)C52—N721.390 (5)
C41—C511.378 (6)C52—C621.423 (6)
C51—N711.395 (5)C62—O621.231 (6)
C51—C611.415 (6)N72—C821.326 (5)
C61—O611.233 (6)C82—N921.375 (6)
N71—Pt—N7287.05 (14)C21—N31—C41119.2 (4)
N71—Pt—P2174.37 (10)C81—N71—C51104.0 (3)
N72—Pt—P287.88 (10)C81—N91—C41102.0 (4)
N71—Pt—P187.60 (10)C22—N12—C62126.9 (4)
N72—Pt—P1174.04 (11)C22—N32—C42118.9 (4)
P2—Pt—P197.57 (4)C82—N72—C52104.8 (3)
C21—N11—C61126.1 (4)C42—N92—C82101.7 (4)
Hydrogen-bond geometry (Å, º) for (I) top
D—H···AD—HH···AD···AD—H···A
C4B—H4B···O21i0.952.423.065 (6)125
C10A—H10A···O22ii0.952.513.184 (6)128
Symmetry codes: (i) x+1, y+1/2, z+1/2; (ii) x+2, y1/2, z+3/2.
Selected geometric parameters (Å, º) for (II) top
Pt1—N112.079 (5)Pt2—N122.097 (5)
Pt1—P12.239 (2)Pt2—P32.251 (2)
Pt1—P22.2697 (18)Pt2—P42.2898 (17)
Pt1—Cl12.340 (2)Pt2—Cl22.349 (2)
N11—C611.369 (7)N12—C621.362 (8)
N11—C211.406 (7)N12—C221.401 (8)
C21—O211.235 (8)C22—O221.213 (9)
C21—N311.395 (7)C22—N321.407 (8)
N31—C411.341 (8)N32—C421.331 (9)
N31—C311.509 (8)N32—C321.524 (10)
C41—N911.376 (8)C42—N921.392 (9)
C41—C511.401 (8)C42—C521.397 (10)
C51—N711.346 (8)C52—N721.343 (9)
C51—C611.439 (7)C52—C621.453 (8)
C61—O611.248 (7)C62—O621.243 (8)
N71—C811.394 (8)N72—C821.395 (10)
N71—C711.433 (8)N72—C721.417 (10)
C81—N911.356 (9)C82—N921.327 (11)
N11—Pt1—P189.67 (19)N12—Pt2—P388.52 (18)
N11—Pt1—P2170.62 (17)N12—Pt2—P4174.13 (19)
P1—Pt1—P298.54 (7)P3—Pt2—P496.96 (7)
N11—Pt1—Cl186.84 (19)N12—Pt2—Cl284.79 (18)
P1—Pt1—Cl1175.07 (8)P3—Pt2—Cl2173.03 (7)
P2—Pt1—Cl185.24 (7)P4—Pt2—Cl289.79 (7)
C61—N11—C21125.7 (5)C62—N12—C22127.2 (5)
C41—N31—C21119.5 (6)C42—N32—C22117.5 (7)
C51—N71—C81106.0 (7)C52—N72—C82105.2 (7)
C81—N91—C41101.7 (6)C82—N92—C4299.0 (7)
Hydrogen-bond geometry (Å, º) for (II) top
D—H···AD—HH···AD···AD—H···A
O5—H5···O611.118 (14)2.13 (2)2.74 (2)111 (2)
O6—H6···O211.121 (14)2.43 (2)3.089 (17)115.7 (19)
C3A—H3A···Cl20.952.833.549 (4)133
C3G—H3G···O21i0.952.543.469 (7)167
C5E—H5E···Cl2ii0.952.813.511 (5)131
C5I—H5I···O22iii0.952.213.129 (8)162
C6L—H6L···Cl20.952.733.428 (5)131
C49—H49C···O61iv0.982.382.94 (3)116
C72—H72B···Cl1i0.982.783.571 (13)138
Symmetry codes: (i) x+1, y+1, z+1; (ii) x+1, y, z+1; (iii) x+2, y+1, z; (iv) x1, y, z.
 

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