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The title methanol solvate, [CoCl2(C18H15OP)2]·0.125CH3OH, crystallized when a methanol solution of CoCl2(OPPh3)2, contained in a 0.7 mm diameter tube, was subjected to vapour diffusion using Et2O anti­solvent but the more common unsolvated crystals formed when a 10 mm tube was used. The four crystallographically distinct CoCl2(OPPh3)2 mol­ecules in the asymmetric unit of the title structure have similar configurations. In each case, one O-P bond projects into the region between the two Cl atoms [P-O-Co-Cl = 21.2 (8)-42.1 (8)°], and the other is directed away [P-O-Co-Cl = 110.9 (8)-147.4 (6)°]. The Cl-Co-Cl angles range from 116.4 (1) to 125.6 (1)° and O-Co-O from 104.3 (3) to 107.2 (2)°. The crystal studied was an inversion twin.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807050726/kj2068sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807050726/kj2068Isup2.hkl
Contains datablock I

CCDC reference: 667199

Key indicators

  • Single-crystal X-ray study
  • T = 150 K
  • Mean [sigma](C-C) = 0.017 Å
  • Disorder in solvent or counterion
  • R factor = 0.059
  • wR factor = 0.133
  • Data-to-parameter ratio = 8.4

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.62 Ratio PLAT341_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang ... 17
Alert level C STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.400 From the CIF: _refine_ls_abs_structure_Flack_su 0.040 PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.12 Ratio PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.12 Ratio PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.88 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.24 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C105 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C143 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Co2 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Co3 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 50.00 Perc.
Alert level G REFLT03_ALERT_4_G WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure From the CIF: _diffrn_reflns_theta_max 26.00 From the CIF: _reflns_number_total 13073 Count of symmetry unique reflns 13112 Completeness (_total/calc) 99.70% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present yes PLAT033_ALERT_2_G Flack Parameter Value Deviates 2 * su from zero. 0.40 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 2
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 14 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 8 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Comment top

The title methanol solvate crystallized when a methanolic solution of CoCl2(OPPh3)2, contained in a 0.7 mm tube, was subjected to vapour diffusion using Et2O anti-solvent. The more common unsolvated crystals formed when a 10 mm diameter tube was used.

All unsolvated 1st row d-block MCl2(OPPh3)2 crystal structures are isostructural, crystallizing in orthorhombic space group Fdd2 with each molecule having strict crystallographic C2 symmetry In each case the O—P bonds project into the region between the two Cl ligands with a stagger angle ranging from 36.8 (2) to 42.3 (4)°, as measured by the P—O—M—Cl torsion angles. This contrasts with the situation in the only previously reported solvated structure, a Zn complex containing THF of crystallization, in which the two P atoms nearly eclipse the Zn—Cl bonds with P—O—Zn—Cl torsion angles of 8.3 (2) and 8.8 (2)°. In this case the O—P bonds project into a region just outside the range subtended by the two Cl atoms.

The four crystallographically distinct CoCl2(OPPh3)2 molecules, which comprise the title structure (Figs. 1–5), have simmilar configurations to each other but differ from the above structures. In each case one O—P bond projects into the region between the two Cl atoms (P—O—Co—Cl 21.2 (8) to 42.1 (8)°), and the other is directed away (P—O—Co—Cl 110.9 (8) to 147.4 (6)°). Comparison of the pseudo-tetrahedral geometry in the title structure with that in the unsolvated Co structures shows that the above torsional changes are accompanied by other significant bond length and angle changes (Table 1).

The lamelar nature of the title structure can be seen in the packing digrams (Fig. 6). The methanol, which semi-populates its interlayer sites and displays high vibrational amplitudes, does not form well defined interactions with the host molecules. Furthermore residual voids (total 35 Å3) in the interlayer region suggest that solvent molecules may have been lost after crystallization.

It is interesting to speculate what role the narrower crystallization container may have had in directing the formation of this lamelar solvate. As a greater depth of anti-solvent was attained in the narrower 0.7 mm crystallization tube, compared to what was achieved in the 10 mm bore tube, it would seem reasonable to suggest that the a mixed Et2O/MeOH solvate may have been formed initially, with the reported structure resulting from partial solvent loss.

Related literature top

Unsolvated crystal structures of the title compound have been reported previously by Cotton et al. (2002) and Marsh (1997), who re-analysed a determination by Mangion et al. (1976). These structures are identical and isostructural with the analogous complexes of Mn(II) (Tomita, 1985), Ni(II) (Moreno-Fuquen et al., 2004), Cu (II) (Bertrand & Kalyanaraman, 1971 and Weinberger et al., 1997) and Zn(II) (Rose et al., 1980 and Kosky et al., 1982). A THF solvate of the latter complex has also been reported (Zeller et al., 2001).

Experimental top

Equal volumes of 0.1 M Ph3P=O and CoCl2 solutions in methanol (ca 5 drops) were mixed before being syringed into a 0.7 mm diameter special glass X-ray sample tube to a depth of 4 mm. This tube was sealed in a larger sample tube containing ca 2 ml Et2O anti-solvent. The solvent level rose to the top of the 0.7 mm tube overnight (ca 30 mm), inducing the crystallization of blue plates. A suitable crystal was selected by immersing the 0.7 mm tube in fluorinated oil on a microscope slide before crushing the glass to release the crystals. It is hoped that this method of working reduced solvent loss during crystal selection and transfer to the diffractometer.

Refinement top

Hydrogen atoms were constrained to chemically reasonable positions. The methanol solvate molecule was treated isotropically with refined partial site occupancy, which was eventually fixed at 0.5 to allow the refinement to fully converge. Refinement of the Flack parameter indicated the prescence of a racemic twin with twin components ratio 0.60 (4):0.40 (4).

Structure description top

The title methanol solvate crystallized when a methanolic solution of CoCl2(OPPh3)2, contained in a 0.7 mm tube, was subjected to vapour diffusion using Et2O anti-solvent. The more common unsolvated crystals formed when a 10 mm diameter tube was used.

All unsolvated 1st row d-block MCl2(OPPh3)2 crystal structures are isostructural, crystallizing in orthorhombic space group Fdd2 with each molecule having strict crystallographic C2 symmetry In each case the O—P bonds project into the region between the two Cl ligands with a stagger angle ranging from 36.8 (2) to 42.3 (4)°, as measured by the P—O—M—Cl torsion angles. This contrasts with the situation in the only previously reported solvated structure, a Zn complex containing THF of crystallization, in which the two P atoms nearly eclipse the Zn—Cl bonds with P—O—Zn—Cl torsion angles of 8.3 (2) and 8.8 (2)°. In this case the O—P bonds project into a region just outside the range subtended by the two Cl atoms.

The four crystallographically distinct CoCl2(OPPh3)2 molecules, which comprise the title structure (Figs. 1–5), have simmilar configurations to each other but differ from the above structures. In each case one O—P bond projects into the region between the two Cl atoms (P—O—Co—Cl 21.2 (8) to 42.1 (8)°), and the other is directed away (P—O—Co—Cl 110.9 (8) to 147.4 (6)°). Comparison of the pseudo-tetrahedral geometry in the title structure with that in the unsolvated Co structures shows that the above torsional changes are accompanied by other significant bond length and angle changes (Table 1).

The lamelar nature of the title structure can be seen in the packing digrams (Fig. 6). The methanol, which semi-populates its interlayer sites and displays high vibrational amplitudes, does not form well defined interactions with the host molecules. Furthermore residual voids (total 35 Å3) in the interlayer region suggest that solvent molecules may have been lost after crystallization.

It is interesting to speculate what role the narrower crystallization container may have had in directing the formation of this lamelar solvate. As a greater depth of anti-solvent was attained in the narrower 0.7 mm crystallization tube, compared to what was achieved in the 10 mm bore tube, it would seem reasonable to suggest that the a mixed Et2O/MeOH solvate may have been formed initially, with the reported structure resulting from partial solvent loss.

Unsolvated crystal structures of the title compound have been reported previously by Cotton et al. (2002) and Marsh (1997), who re-analysed a determination by Mangion et al. (1976). These structures are identical and isostructural with the analogous complexes of Mn(II) (Tomita, 1985), Ni(II) (Moreno-Fuquen et al., 2004), Cu (II) (Bertrand & Kalyanaraman, 1971 and Weinberger et al., 1997) and Zn(II) (Rose et al., 1980 and Kosky et al., 1982). A THF solvate of the latter complex has also been reported (Zeller et al., 2001).

Computing details top

Data collection: COLLECT (Nonius, 1998); cell refinement: SCALEPACK (Otwinowski & Minor, 1997); data reduction: SCALEPACK and DENZO (Otwinowski & Minor 1997); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003); software used to prepare material for publication: WinGX (Farrugia, 1999).

Figures top
[Figure 1] Fig. 1. View of the four Dichloro-bis(triphenylphosphine oxide)-cobalt(II) molecules that form the asymmetric unit of (I) (50% probability displacement ellipsoids). Hydrogen atoms and a methanol solvate molecule have been omitted for clarity.
[Figure 2] Fig. 2. View of the CoCl2(OPPh3)2 molecule containing Co1 from (I) (50% probability displacement ellipsoids)
[Figure 3] Fig. 3. View of the CoCl2(OPPh3)2 molecule containing Co2 from (I) (50% probability displacement ellipsoids)
[Figure 4] Fig. 4. View of the CoCl2(OPPh3)2 molecule containing Co3 from (I) (50% probability displacement ellipsoids)
[Figure 5] Fig. 5. View of the CoCl2(OPPh3)2 molecule containing Co4 from (I) (50% probability displacement ellipsoids)
[Figure 6] Fig. 6. Packing view of (I) viewed perpendicular to the c axis.
Dichloridobis(triphenylphosphine oxide)cobalt(II) methanol solvate top
Crystal data top
[CoCl2(C18H15OP)2]·0.125CH4OF(000) = 5683
Mr = 690.13Dx = 1.375 Mg m3
Monoclinic, CcMo Kα radiation, λ = 0.71073 Å
a = 21.3691 (3) ÅCell parameters from 12813 reflections
b = 37.1989 (8) Åθ = 1.0–26.0°
c = 19.4382 (5) ŵ = 0.80 mm1
β = 120.368 (1)°T = 150 K
V = 13331.4 (5) Å3Prism, blue
Z = 160.22 × 0.12 × 0.05 mm
Data collection top
Bruker–Nonius KappaCCD
diffractometer
9468 reflections with I > 2σ(I)
CCD rotation images, thick slices scansRint = 0.095
Absorption correction: multi-scan
(Blessing, 1995)
θmax = 26°, θmin = 3.0°
Tmin = 0.843, Tmax = 0.961h = 026
13073 measured reflectionsk = 045
13073 independent reflectionsl = 2320
Refinement top
Refinement on F2H-atom parameters constrained
Least-squares matrix: full w = 1/[σ2(Fo2) + (0.0321P)2 + 57.6187P]
where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.059(Δ/σ)max = 0.021
wR(F2) = 0.133Δρmax = 0.63 e Å3
S = 1.07Δρmin = 0.48 e Å3
13073 reflectionsAbsolute structure: Flack (1983)
1559 parametersAbsolute structure parameter: 0.40 (4)
2 restraints
Crystal data top
[CoCl2(C18H15OP)2]·0.125CH4OV = 13331.4 (5) Å3
Mr = 690.13Z = 16
Monoclinic, CcMo Kα radiation
a = 21.3691 (3) ŵ = 0.80 mm1
b = 37.1989 (8) ÅT = 150 K
c = 19.4382 (5) Å0.22 × 0.12 × 0.05 mm
β = 120.368 (1)°
Data collection top
Bruker–Nonius KappaCCD
diffractometer
13073 independent reflections
Absorption correction: multi-scan
(Blessing, 1995)
9468 reflections with I > 2σ(I)
Tmin = 0.843, Tmax = 0.961Rint = 0.095
13073 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.059H-atom parameters constrained
wR(F2) = 0.133 w = 1/[σ2(Fo2) + (0.0321P)2 + 57.6187P]
where P = (Fo2 + 2Fc2)/3
S = 1.07Δρmax = 0.63 e Å3
13073 reflectionsΔρmin = 0.48 e Å3
1559 parametersAbsolute structure: Flack (1983)
2 restraintsAbsolute structure parameter: 0.40 (4)
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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Co10.23624 (7)0.03411 (3)0.23354 (7)0.0316 (3)
Cl10.17186 (13)0.01712 (6)0.20175 (15)0.0449 (6)
Cl20.25306 (14)0.06209 (7)0.14094 (15)0.0504 (6)
P10.19873 (12)0.09329 (6)0.33721 (14)0.0340 (5)
P20.39944 (12)0.00193 (6)0.37640 (14)0.0340 (5)
O10.1945 (3)0.07046 (15)0.2710 (4)0.0415 (15)
O20.3328 (3)0.02443 (15)0.3268 (3)0.0383 (14)
C10.1204 (4)0.1213 (2)0.2980 (5)0.0321 (18)
C20.0529 (5)0.1060 (2)0.2457 (5)0.037 (2)
H20.05040.08140.23140.045*
C30.0104 (5)0.1260 (3)0.2144 (6)0.045 (2)
H30.0560.11510.18020.054*
C40.0064 (5)0.1618 (3)0.2334 (6)0.045 (2)
H40.04950.17580.210.054*
C50.0590 (5)0.1778 (2)0.2860 (6)0.045 (2)
H50.06050.20240.29980.053*
C60.1225 (5)0.1579 (2)0.3184 (6)0.043 (2)
H60.16750.16880.35450.052*
C70.2000 (5)0.0668 (2)0.4141 (5)0.036 (2)
C80.2302 (5)0.0319 (2)0.4279 (6)0.041 (2)
H80.24950.0230.39660.049*
C90.2314 (6)0.0107 (3)0.4870 (6)0.053 (3)
H90.25260.01250.49710.064*
C100.2013 (5)0.0236 (3)0.5326 (6)0.047 (2)
H100.20.00890.57170.057*
C110.1742 (5)0.0579 (3)0.5192 (6)0.046 (2)
H110.15610.0670.55150.056*
C120.1720 (5)0.0794 (2)0.4618 (5)0.037 (2)
H120.15180.10280.45370.044*
C130.2771 (5)0.1214 (2)0.3823 (6)0.043 (2)
C140.2986 (6)0.1380 (3)0.3327 (8)0.071 (4)
H140.27410.13240.27740.085*
C150.3552 (7)0.1624 (4)0.3639 (12)0.091 (5)
H150.36940.1740.33030.109*
C160.3907 (7)0.1696 (3)0.4444 (14)0.102 (6)
H160.42890.18680.46590.122*
C170.3721 (7)0.1524 (4)0.4950 (10)0.092 (5)
H170.3980.1570.55070.11*
C180.3154 (6)0.1286 (3)0.4627 (7)0.062 (3)
H180.30220.11670.49680.074*
C190.3871 (5)0.0281 (2)0.4407 (6)0.038 (2)
C200.4251 (5)0.0235 (3)0.5235 (6)0.047 (2)
H200.46120.00540.54730.057*
C210.4098 (6)0.0458 (3)0.5707 (6)0.052 (3)
H210.43590.04290.6270.063*
C220.3572 (5)0.0717 (3)0.5366 (6)0.047 (2)
H220.34640.08640.56930.057*
C230.3197 (5)0.0765 (2)0.4549 (7)0.051 (3)
H230.28370.09470.43160.061*
C240.3347 (5)0.0547 (2)0.4065 (6)0.042 (2)
H240.30910.05810.35030.051*
C250.4728 (4)0.0318 (2)0.4387 (5)0.035 (2)
C260.4551 (5)0.0652 (2)0.4549 (6)0.048 (2)
H260.40560.07210.43080.057*
C270.5091 (6)0.0890 (3)0.5063 (7)0.055 (3)
H270.4970.11180.51820.066*
C280.5816 (5)0.0783 (3)0.5400 (6)0.052 (3)
H280.61940.09440.57370.062*
C290.5983 (5)0.0451 (3)0.5246 (6)0.053 (3)
H290.64780.03820.54870.064*
C300.5458 (5)0.0215 (2)0.4755 (6)0.043 (2)
H310.55860.00170.46640.052*
C310.4219 (5)0.0249 (2)0.3148 (6)0.041 (2)
C320.3928 (5)0.0152 (2)0.2352 (6)0.044 (2)
H320.36220.00520.21360.053*
C330.4101 (6)0.0365 (3)0.1888 (6)0.050 (3)
H330.38990.03040.13410.06*
C340.4545 (6)0.0655 (3)0.2173 (7)0.056 (3)
H340.46460.07940.1830.067*
C350.4845 (6)0.0746 (2)0.2964 (6)0.048 (2)
H350.51660.09460.31730.058*
C360.4682 (5)0.0549 (2)0.3454 (7)0.048 (2)
H360.48820.06150.39970.057*
Co20.01776 (7)0.30892 (3)0.23069 (7)0.0365 (3)
Cl30.06155 (13)0.35607 (8)0.19555 (17)0.0569 (7)
Cl40.04817 (15)0.26942 (8)0.13493 (17)0.0672 (8)
P30.17372 (12)0.27415 (6)0.37669 (14)0.0351 (5)
P40.07134 (12)0.32353 (6)0.32534 (14)0.0345 (5)
O30.0947 (3)0.28277 (16)0.3247 (4)0.0406 (14)
O40.0449 (3)0.32921 (16)0.2674 (4)0.0430 (15)
C370.1849 (4)0.2401 (2)0.4476 (5)0.0331 (19)
C380.1271 (5)0.2343 (2)0.4603 (6)0.048 (2)
H380.08230.24640.42850.057*
C390.1356 (5)0.2102 (2)0.5207 (6)0.045 (2)
H390.09690.20650.53060.054*
C400.2018 (6)0.1919 (2)0.5662 (6)0.049 (2)
H400.20770.17550.60650.059*
C410.2579 (5)0.1979 (3)0.5521 (6)0.046 (2)
H410.30270.18560.5830.055*
C420.2496 (5)0.2215 (2)0.4934 (6)0.046 (2)
H420.28870.22510.4840.055*
C430.2250 (5)0.3121 (2)0.4345 (6)0.038 (2)
C440.2598 (5)0.3127 (2)0.5178 (6)0.042 (2)
H440.26030.29180.54590.05*
C450.2929 (5)0.3431 (3)0.5586 (7)0.053 (3)
H450.31590.34310.61510.063*
C460.2939 (5)0.3742 (3)0.5196 (7)0.050 (3)
H460.31560.39550.54890.06*
C470.2625 (6)0.3738 (2)0.4366 (7)0.052 (3)
H470.26450.39450.40910.063*
C480.2278 (5)0.3421 (2)0.3944 (6)0.043 (2)
H480.20610.34150.33810.052*
C490.2130 (5)0.2594 (2)0.3191 (5)0.035 (2)
C500.1683 (6)0.2418 (3)0.2482 (6)0.051 (3)
H500.11840.23860.23080.061*
C510.1966 (6)0.2289 (3)0.2020 (6)0.058 (3)
H510.16640.21610.15410.069*
C520.2690 (6)0.2347 (3)0.2264 (7)0.055 (3)
H520.28810.22620.19470.066*
C530.3138 (6)0.2529 (3)0.2971 (7)0.052 (3)
H530.36330.25690.31330.063*
C540.2863 (5)0.2651 (2)0.3438 (6)0.047 (2)
H550.3170.27730.39250.057*
C550.0763 (5)0.2771 (2)0.3463 (6)0.042 (2)
C560.1099 (6)0.2535 (3)0.2799 (8)0.067 (3)
H560.12650.26220.22750.08*
C570.1180 (8)0.2177 (3)0.2927 (11)0.088 (5)
H570.13970.20170.24860.106*
C580.0958 (8)0.2051 (3)0.3663 (13)0.093 (6)
H580.1030.18040.37350.112*
C590.0631 (7)0.2274 (4)0.4309 (10)0.079 (4)
H590.04740.21810.48270.095*
C600.0523 (6)0.2640 (3)0.4216 (8)0.063 (3)
H600.02890.27940.46670.076*
C610.1606 (5)0.3421 (2)0.2862 (5)0.039 (2)
C620.2135 (5)0.3264 (3)0.2978 (6)0.052 (3)
H620.20430.30410.32510.062*
C630.2791 (6)0.3432 (4)0.2699 (7)0.072 (4)
H630.31450.33260.27940.086*
C640.2942 (7)0.3742 (4)0.2291 (7)0.072 (4)
H640.34020.38530.20980.086*
C650.2426 (7)0.3904 (3)0.2151 (7)0.067 (3)
H650.25270.41250.18710.08*
C660.1771 (6)0.3736 (3)0.2424 (6)0.050 (2)
H660.14250.38380.23110.06*
C670.0137 (5)0.3467 (2)0.4187 (6)0.040 (2)
C680.0408 (5)0.3602 (3)0.4641 (6)0.045 (2)
H680.09070.35710.44690.054*
C690.0034 (6)0.3782 (3)0.5342 (7)0.058 (3)
H690.01540.38730.56580.069*
C700.0753 (6)0.3828 (3)0.5573 (7)0.066 (3)
H700.10620.39560.6050.079*
C710.1034 (6)0.3690 (3)0.5124 (8)0.069 (3)
H710.15340.37190.52970.083*
C720.0586 (5)0.3512 (3)0.4426 (7)0.056 (3)
H720.07720.34210.4110.067*
Co30.76086 (7)0.06559 (3)0.23091 (7)0.0396 (3)
Cl50.82120 (15)0.11451 (7)0.2284 (2)0.0675 (9)
Cl60.69939 (19)0.03291 (11)0.1209 (2)0.1013 (14)
P50.91512 (12)0.02897 (6)0.36261 (14)0.0328 (5)
P60.67019 (12)0.07520 (6)0.32416 (14)0.0355 (5)
O50.8341 (3)0.03541 (15)0.3196 (4)0.0379 (14)
O60.6915 (3)0.08228 (16)0.2624 (4)0.0420 (15)
C730.9351 (5)0.0082 (2)0.4286 (5)0.038 (2)
C740.8812 (6)0.0227 (3)0.4394 (6)0.052 (3)
H740.83350.01320.40950.062*
C750.8941 (8)0.0505 (3)0.4920 (8)0.074 (4)
H750.85630.06040.49850.089*
C760.9645 (9)0.0635 (3)0.5350 (7)0.075 (4)
H760.97460.08250.57190.09*
C771.0200 (8)0.0503 (3)0.5267 (7)0.072 (4)
H771.06750.06010.55670.086*
C781.0055 (6)0.0223 (3)0.4735 (7)0.056 (3)
H781.04350.01250.46750.067*
C790.9670 (4)0.0655 (2)0.4244 (5)0.0337 (19)
C800.9860 (5)0.0675 (2)0.5044 (5)0.039 (2)
H800.97440.04820.5280.047*
C811.0210 (6)0.0969 (3)0.5488 (6)0.052 (3)
H811.03320.09780.6030.062*
C821.0392 (5)0.1256 (2)0.5168 (6)0.046 (2)
H821.06490.14560.54910.055*
C831.0194 (5)0.1246 (2)0.4374 (6)0.040 (2)
H831.03040.14440.41450.048*
C840.9836 (5)0.0949 (2)0.3908 (5)0.038 (2)
H840.97030.09450.33620.046*
C850.9460 (5)0.0185 (2)0.2945 (5)0.0338 (19)
C860.8947 (5)0.0094 (3)0.2162 (6)0.046 (2)
H860.84450.00960.19910.055*
C870.9178 (6)0.0002 (3)0.1632 (6)0.055 (3)
H870.8830.00630.11010.067*
C880.9902 (6)0.0004 (3)0.1865 (6)0.050 (3)
H881.00530.00540.14950.061*
C891.0407 (6)0.0091 (2)0.2641 (6)0.044 (2)
H891.09090.00820.28120.053*
C901.0187 (5)0.0191 (2)0.3171 (6)0.040 (2)
H901.05380.02650.36950.048*
C910.5798 (4)0.0913 (2)0.2897 (5)0.0346 (19)
C920.5616 (5)0.1253 (2)0.2527 (6)0.049 (2)
H920.5960.13850.24550.059*
C930.4935 (5)0.1395 (2)0.2269 (6)0.045 (2)
H930.48120.16240.20210.054*
C940.4431 (5)0.1204 (3)0.2370 (6)0.053 (3)
H940.39630.13030.21910.064*
C950.4602 (5)0.0876 (3)0.2725 (7)0.057 (3)
H950.42520.07470.27910.069*
C960.5290 (5)0.0725 (3)0.2996 (6)0.046 (2)
H960.54060.04960.32470.056*
C970.7287 (5)0.0986 (3)0.4149 (6)0.043 (2)
C980.7045 (6)0.1095 (3)0.4662 (6)0.059 (3)
H980.65670.10370.45420.071*
C990.7508 (6)0.1289 (3)0.5354 (7)0.068 (3)
H990.73390.13650.56980.081*
C1000.8202 (6)0.1371 (3)0.5540 (7)0.066 (3)
H1000.85180.14970.60180.079*
C1010.8438 (6)0.1268 (3)0.5018 (8)0.072 (4)
H1010.8910.13320.51310.086*
C1020.7993 (5)0.1073 (3)0.4343 (6)0.051 (3)
H1020.81690.09960.40050.061*
C1030.6704 (5)0.0288 (3)0.3438 (7)0.054 (3)
C1040.6970 (7)0.0140 (3)0.4187 (9)0.073 (4)
H1040.72080.0290.46440.088*
C1050.6894 (10)0.0224 (5)0.4279 (15)0.123 (8)
H1050.7070.03180.47990.147*
C1060.6571 (11)0.0450 (4)0.3638 (17)0.124 (9)
H1060.65240.070.37070.149*
C1070.6317 (8)0.0307 (3)0.2894 (13)0.103 (6)
H1070.60960.04620.24440.123*
C1080.6372 (6)0.0056 (3)0.2777 (9)0.069 (4)
H2080.61870.01470.22530.083*
Co40.48535 (7)0.28576 (3)0.22196 (7)0.0389 (3)
Cl70.42672 (15)0.23383 (7)0.20164 (19)0.0641 (8)
Cl80.50554 (17)0.31232 (9)0.13040 (18)0.0708 (9)
P70.44717 (12)0.35044 (6)0.31112 (14)0.0324 (5)
P80.64544 (12)0.25569 (6)0.36922 (14)0.0354 (5)
O70.4355 (3)0.32189 (15)0.2500 (4)0.0372 (14)
O80.5810 (3)0.27918 (15)0.3206 (4)0.0392 (14)
C1090.5199 (4)0.3800 (2)0.3309 (6)0.037 (2)
C1100.5265 (5)0.3927 (2)0.2679 (6)0.044 (2)
H1100.49480.3840.21560.053*
C1110.5782 (6)0.4178 (2)0.2796 (7)0.052 (3)
H1110.58120.42660.23550.062*
C1120.6262 (5)0.4304 (2)0.3560 (6)0.044 (2)
H1120.66220.44770.36450.053*
C1130.6207 (5)0.4176 (3)0.4186 (6)0.051 (2)
H1130.65390.42590.47090.061*
C1140.5688 (5)0.3932 (2)0.4082 (6)0.045 (2)
H1140.56560.3850.45260.054*
C1150.3671 (5)0.3770 (2)0.2760 (5)0.0341 (19)
C1160.3018 (5)0.3588 (3)0.2486 (6)0.051 (3)
H1160.30110.33330.24580.061*
C1170.2384 (5)0.3771 (3)0.2256 (6)0.058 (3)
H1170.19410.36460.20840.069*
C1180.2408 (6)0.4149 (4)0.2282 (7)0.068 (3)
H1180.19730.4280.21150.081*
C1190.3041 (6)0.4331 (3)0.2540 (7)0.071 (4)
H1190.30460.45860.25570.086*
C1200.3672 (5)0.4142 (3)0.2777 (6)0.051 (3)
H1200.41130.42690.29550.061*
C1210.4630 (5)0.3306 (2)0.4026 (5)0.037 (2)
C1220.4421 (6)0.3481 (3)0.4511 (6)0.051 (3)
H1220.41880.37090.43550.062*
C1230.4548 (6)0.3328 (3)0.5211 (6)0.059 (3)
H1230.4410.34520.55420.07*
C1240.4875 (6)0.2994 (3)0.5439 (6)0.054 (3)
H1240.49570.28880.59230.065*
C1250.5077 (6)0.2819 (3)0.4973 (7)0.055 (3)
H1250.52910.25880.51240.066*
C1260.4972 (5)0.2978 (3)0.4272 (6)0.050 (2)
H1260.51370.28580.39610.06*
C1270.7198 (5)0.2838 (2)0.4323 (6)0.041 (2)
C1280.7929 (5)0.2735 (3)0.4630 (6)0.049 (2)
H1280.80410.2510.44850.059*
C1290.8482 (5)0.2966 (3)0.5148 (6)0.056 (3)
H1290.89750.290.53580.067*
C1300.8314 (6)0.3288 (3)0.5354 (7)0.061 (3)
H1300.86970.34410.57120.074*
C1310.7620 (6)0.3398 (3)0.5066 (7)0.058 (3)
H1310.7520.36240.52140.07*
C1320.7050 (6)0.3170 (2)0.4546 (6)0.051 (3)
H1320.65620.32420.43440.061*
C1330.6312 (5)0.2253 (2)0.4311 (5)0.036 (2)
C1340.6720 (6)0.2265 (3)0.5137 (7)0.057 (3)
H1340.71140.24290.5390.069*
C1350.6555 (7)0.2037 (3)0.5608 (7)0.059 (3)
H1350.68310.20480.61730.071*
C1360.5987 (6)0.1799 (3)0.5228 (7)0.056 (3)
H1360.58690.16460.55370.067*
C1370.5591 (6)0.1779 (3)0.4420 (7)0.052 (3)
H1370.52080.16090.41710.063*
C1380.5747 (5)0.2006 (3)0.3955 (6)0.048 (2)
H1380.54650.19920.3390.057*
C1390.6676 (5)0.2291 (2)0.3075 (6)0.041 (2)
C1400.7062 (5)0.1967 (2)0.3335 (6)0.044 (2)
H1400.72140.18780.38550.053*
C1410.7218 (5)0.1778 (3)0.2829 (7)0.051 (3)
H1410.74890.15620.30130.061*
C1420.6994 (6)0.1893 (3)0.2076 (7)0.057 (3)
H1420.70920.17540.17310.068*
C1430.6619 (7)0.2216 (3)0.1815 (8)0.071 (3)
H1430.64810.23060.130.085*
C1440.6445 (5)0.2409 (3)0.2310 (6)0.052 (3)
H1440.61650.26230.2120.062*
O90.2083 (19)0.1418 (9)0.141 (2)0.182 (13)*0.5
H9B0.22140.12580.12030.273*0.5
C1450.1384 (16)0.1371 (8)0.1174 (18)0.092 (9)*0.5
H1450.13210.13750.1640.137*0.5
H1460.12190.1140.090.137*0.5
H1470.10990.15660.08090.137*0.5
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0318 (6)0.0354 (6)0.0301 (7)0.0017 (5)0.0175 (6)0.0032 (5)
Cl10.0483 (13)0.0395 (12)0.0559 (16)0.0099 (10)0.0330 (13)0.0090 (11)
Cl20.0563 (15)0.0641 (15)0.0385 (14)0.0011 (12)0.0296 (12)0.0077 (12)
P10.0358 (12)0.0332 (11)0.0361 (14)0.0030 (9)0.0205 (11)0.0025 (10)
P20.0320 (12)0.0363 (12)0.0337 (13)0.0013 (9)0.0167 (11)0.0003 (10)
O10.058 (4)0.041 (3)0.031 (4)0.008 (3)0.026 (3)0.003 (3)
O20.036 (3)0.045 (3)0.030 (4)0.006 (3)0.014 (3)0.003 (3)
C10.034 (5)0.026 (4)0.036 (5)0.005 (3)0.017 (4)0.000 (4)
C20.044 (5)0.028 (4)0.036 (5)0.002 (4)0.017 (5)0.000 (4)
C30.041 (5)0.052 (6)0.036 (6)0.001 (4)0.014 (5)0.008 (5)
C40.032 (5)0.064 (6)0.036 (6)0.009 (4)0.016 (5)0.004 (5)
C50.044 (5)0.041 (5)0.046 (6)0.010 (4)0.021 (5)0.009 (4)
C60.040 (5)0.038 (5)0.051 (6)0.005 (4)0.022 (5)0.001 (4)
C70.036 (5)0.036 (5)0.033 (5)0.003 (4)0.016 (4)0.009 (4)
C80.040 (5)0.044 (5)0.037 (6)0.007 (4)0.019 (4)0.003 (4)
C90.062 (7)0.054 (6)0.049 (7)0.010 (5)0.032 (6)0.011 (5)
C100.044 (6)0.057 (6)0.038 (6)0.005 (5)0.019 (5)0.014 (5)
C110.043 (5)0.072 (7)0.027 (5)0.007 (5)0.020 (5)0.007 (5)
C120.036 (5)0.048 (5)0.025 (5)0.001 (4)0.015 (4)0.000 (4)
C130.035 (5)0.034 (5)0.055 (7)0.006 (4)0.020 (5)0.000 (4)
C140.051 (7)0.056 (7)0.090 (10)0.002 (5)0.025 (7)0.029 (6)
C150.042 (7)0.067 (8)0.157 (16)0.002 (6)0.046 (9)0.038 (9)
C160.049 (8)0.044 (7)0.20 (2)0.012 (6)0.058 (11)0.036 (10)
C170.047 (7)0.093 (10)0.131 (14)0.026 (7)0.043 (8)0.063 (10)
C180.050 (6)0.073 (7)0.070 (8)0.011 (5)0.036 (6)0.029 (6)
C190.033 (5)0.042 (5)0.038 (6)0.001 (4)0.018 (4)0.004 (4)
C200.055 (6)0.044 (5)0.043 (6)0.009 (4)0.026 (5)0.005 (4)
C210.070 (7)0.049 (6)0.039 (6)0.003 (5)0.029 (6)0.007 (5)
C220.059 (6)0.048 (6)0.045 (7)0.002 (5)0.035 (6)0.002 (5)
C230.050 (6)0.035 (5)0.069 (8)0.004 (4)0.031 (6)0.001 (5)
C240.034 (5)0.045 (5)0.047 (6)0.001 (4)0.020 (5)0.001 (4)
C250.033 (5)0.033 (4)0.040 (5)0.004 (4)0.019 (4)0.002 (4)
C260.039 (5)0.041 (5)0.053 (7)0.005 (4)0.016 (5)0.002 (5)
C270.057 (7)0.040 (5)0.057 (7)0.002 (5)0.021 (6)0.006 (5)
C280.041 (6)0.052 (6)0.052 (7)0.010 (5)0.015 (5)0.011 (5)
C290.025 (5)0.070 (7)0.056 (7)0.001 (5)0.015 (5)0.008 (6)
C300.036 (5)0.043 (5)0.054 (7)0.000 (4)0.025 (5)0.007 (4)
C310.037 (5)0.037 (5)0.054 (6)0.004 (4)0.027 (5)0.003 (4)
C320.056 (6)0.040 (5)0.040 (6)0.002 (4)0.027 (5)0.001 (4)
C330.069 (7)0.051 (6)0.038 (6)0.009 (5)0.032 (6)0.003 (5)
C340.069 (7)0.045 (6)0.077 (9)0.011 (5)0.054 (7)0.021 (5)
C350.067 (7)0.039 (5)0.055 (7)0.008 (5)0.043 (6)0.005 (5)
C360.052 (6)0.035 (5)0.058 (7)0.005 (4)0.029 (5)0.008 (4)
Co20.0325 (6)0.0449 (7)0.0299 (7)0.0057 (5)0.0141 (6)0.0008 (6)
Cl30.0447 (14)0.0758 (18)0.0555 (17)0.0080 (12)0.0293 (13)0.0252 (14)
Cl40.0619 (17)0.0652 (17)0.0473 (17)0.0146 (14)0.0075 (14)0.0203 (14)
P30.0319 (12)0.0365 (12)0.0332 (14)0.0005 (9)0.0138 (11)0.0022 (10)
P40.0347 (12)0.0348 (12)0.0385 (14)0.0056 (9)0.0217 (11)0.0027 (10)
O30.026 (3)0.052 (4)0.034 (4)0.006 (3)0.008 (3)0.007 (3)
O40.041 (4)0.044 (4)0.049 (4)0.005 (3)0.027 (3)0.001 (3)
C370.035 (5)0.028 (4)0.032 (5)0.001 (3)0.014 (4)0.003 (4)
C380.038 (5)0.047 (5)0.055 (7)0.002 (4)0.020 (5)0.001 (5)
C390.051 (6)0.034 (5)0.050 (6)0.007 (4)0.026 (5)0.004 (4)
C400.060 (6)0.042 (5)0.046 (6)0.003 (5)0.028 (5)0.016 (5)
C410.042 (5)0.049 (6)0.039 (6)0.007 (4)0.013 (5)0.006 (5)
C420.040 (5)0.044 (5)0.060 (7)0.005 (4)0.031 (5)0.002 (5)
C430.035 (5)0.037 (5)0.041 (6)0.002 (4)0.017 (4)0.000 (4)
C440.045 (5)0.036 (5)0.041 (6)0.010 (4)0.019 (5)0.003 (4)
C450.050 (6)0.055 (6)0.046 (7)0.012 (5)0.019 (5)0.001 (5)
C460.040 (5)0.050 (6)0.055 (7)0.009 (4)0.020 (5)0.008 (5)
C470.059 (6)0.032 (5)0.055 (7)0.003 (4)0.021 (6)0.008 (5)
C480.048 (6)0.036 (5)0.036 (6)0.007 (4)0.014 (5)0.004 (4)
C490.034 (5)0.033 (4)0.037 (5)0.003 (4)0.017 (4)0.008 (4)
C500.046 (6)0.069 (7)0.033 (6)0.001 (5)0.017 (5)0.008 (5)
C510.063 (7)0.070 (7)0.035 (6)0.003 (6)0.021 (6)0.005 (5)
C520.074 (8)0.049 (6)0.056 (7)0.011 (5)0.044 (6)0.003 (5)
C530.050 (6)0.059 (6)0.060 (7)0.007 (5)0.036 (6)0.006 (5)
C540.044 (5)0.042 (5)0.052 (7)0.000 (4)0.021 (5)0.010 (5)
C550.033 (5)0.047 (5)0.053 (7)0.012 (4)0.026 (5)0.017 (5)
C560.068 (8)0.055 (7)0.096 (10)0.007 (6)0.056 (8)0.011 (6)
C570.101 (11)0.034 (6)0.168 (17)0.010 (6)0.097 (12)0.000 (8)
C580.079 (10)0.041 (7)0.19 (2)0.010 (7)0.087 (12)0.024 (10)
C590.061 (8)0.068 (8)0.131 (13)0.031 (6)0.066 (9)0.063 (9)
C600.047 (6)0.068 (7)0.082 (9)0.025 (5)0.039 (6)0.029 (6)
C610.044 (5)0.036 (5)0.036 (6)0.002 (4)0.019 (5)0.006 (4)
C620.043 (6)0.066 (7)0.055 (7)0.008 (5)0.031 (5)0.002 (5)
C630.038 (6)0.130 (11)0.045 (7)0.031 (7)0.019 (5)0.010 (7)
C640.061 (8)0.090 (9)0.038 (7)0.039 (7)0.005 (6)0.010 (6)
C650.069 (8)0.050 (6)0.049 (8)0.020 (6)0.006 (6)0.001 (5)
C660.059 (7)0.044 (6)0.036 (6)0.004 (5)0.016 (5)0.004 (4)
C670.039 (5)0.038 (5)0.041 (6)0.009 (4)0.019 (5)0.002 (4)
C680.035 (5)0.060 (6)0.042 (6)0.002 (4)0.021 (5)0.010 (5)
C690.055 (7)0.068 (7)0.050 (7)0.002 (5)0.027 (6)0.003 (5)
C700.040 (6)0.093 (9)0.053 (8)0.010 (6)0.015 (6)0.021 (6)
C710.043 (6)0.096 (9)0.067 (9)0.005 (6)0.027 (6)0.002 (7)
C720.037 (5)0.078 (7)0.060 (7)0.006 (5)0.029 (5)0.012 (6)
Co30.0364 (7)0.0501 (7)0.0321 (7)0.0050 (6)0.0171 (6)0.0008 (6)
Cl50.0636 (17)0.0620 (16)0.099 (2)0.0163 (13)0.0573 (18)0.0358 (16)
Cl60.073 (2)0.132 (3)0.056 (2)0.029 (2)0.0006 (17)0.048 (2)
P50.0353 (12)0.0311 (11)0.0351 (14)0.0003 (9)0.0200 (11)0.0017 (10)
P60.0339 (12)0.0391 (12)0.0366 (14)0.0018 (9)0.0201 (11)0.0001 (10)
O50.035 (3)0.039 (3)0.041 (4)0.001 (3)0.020 (3)0.002 (3)
O60.043 (4)0.050 (4)0.038 (4)0.001 (3)0.024 (3)0.001 (3)
C730.047 (5)0.035 (5)0.033 (5)0.006 (4)0.021 (5)0.003 (4)
C740.063 (7)0.045 (6)0.048 (7)0.015 (5)0.028 (6)0.002 (5)
C750.089 (10)0.071 (8)0.056 (8)0.041 (7)0.032 (8)0.002 (7)
C760.136 (13)0.041 (6)0.046 (7)0.018 (7)0.045 (9)0.005 (5)
C770.102 (10)0.054 (7)0.058 (8)0.032 (7)0.040 (8)0.021 (6)
C780.060 (7)0.053 (6)0.062 (8)0.019 (5)0.036 (6)0.023 (5)
C790.029 (4)0.035 (4)0.040 (5)0.001 (3)0.020 (4)0.001 (4)
C800.048 (5)0.040 (5)0.035 (5)0.001 (4)0.025 (5)0.010 (4)
C810.069 (7)0.056 (6)0.034 (6)0.008 (5)0.029 (5)0.002 (5)
C820.055 (6)0.041 (5)0.049 (7)0.010 (4)0.031 (5)0.006 (4)
C830.046 (5)0.033 (5)0.045 (6)0.001 (4)0.027 (5)0.001 (4)
C840.046 (5)0.044 (5)0.031 (5)0.001 (4)0.025 (4)0.004 (4)
C850.042 (5)0.032 (4)0.031 (5)0.006 (4)0.020 (4)0.003 (4)
C860.045 (5)0.055 (6)0.039 (6)0.002 (4)0.023 (5)0.009 (5)
C870.065 (7)0.066 (7)0.039 (6)0.008 (5)0.030 (6)0.012 (5)
C880.068 (7)0.053 (6)0.046 (7)0.011 (5)0.041 (6)0.001 (5)
C890.059 (6)0.032 (5)0.059 (7)0.002 (4)0.043 (6)0.008 (4)
C900.040 (5)0.043 (5)0.037 (6)0.005 (4)0.019 (4)0.000 (4)
C910.031 (4)0.043 (5)0.030 (5)0.001 (4)0.016 (4)0.001 (4)
C920.040 (5)0.046 (5)0.055 (7)0.006 (4)0.018 (5)0.001 (5)
C930.043 (5)0.043 (5)0.038 (6)0.010 (4)0.013 (5)0.004 (4)
C940.038 (5)0.075 (7)0.043 (6)0.007 (5)0.018 (5)0.000 (5)
C950.036 (5)0.089 (8)0.053 (7)0.009 (5)0.027 (5)0.006 (6)
C960.039 (5)0.058 (6)0.042 (6)0.003 (4)0.020 (5)0.004 (5)
C970.040 (5)0.053 (6)0.037 (6)0.001 (4)0.020 (5)0.001 (4)
C980.047 (6)0.101 (9)0.038 (6)0.005 (6)0.028 (5)0.010 (6)
C990.056 (7)0.104 (9)0.042 (7)0.003 (6)0.023 (6)0.024 (6)
C1000.046 (6)0.098 (9)0.037 (7)0.004 (6)0.009 (5)0.014 (6)
C1010.041 (6)0.096 (9)0.078 (9)0.009 (6)0.030 (6)0.032 (7)
C1020.036 (5)0.062 (6)0.051 (7)0.005 (4)0.019 (5)0.017 (5)
C1030.048 (6)0.056 (6)0.076 (8)0.012 (5)0.044 (6)0.014 (6)
C1040.071 (8)0.069 (8)0.104 (11)0.022 (6)0.062 (8)0.032 (7)
C1050.118 (14)0.095 (12)0.22 (2)0.063 (11)0.137 (17)0.089 (14)
C1060.137 (16)0.054 (9)0.26 (3)0.039 (10)0.16 (2)0.058 (14)
C1070.087 (10)0.042 (7)0.22 (2)0.015 (6)0.110 (13)0.043 (10)
C1080.064 (7)0.046 (6)0.119 (11)0.010 (5)0.061 (8)0.026 (7)
Co40.0401 (7)0.0434 (7)0.0331 (7)0.0064 (5)0.0183 (6)0.0018 (6)
Cl70.0539 (16)0.0477 (14)0.077 (2)0.0043 (12)0.0226 (15)0.0216 (13)
Cl80.079 (2)0.096 (2)0.0516 (18)0.0331 (17)0.0440 (17)0.0305 (16)
P70.0341 (12)0.0315 (11)0.0331 (13)0.0011 (9)0.0180 (11)0.0017 (9)
P80.0328 (12)0.0353 (12)0.0384 (14)0.0009 (9)0.0181 (11)0.0002 (10)
O70.036 (3)0.036 (3)0.037 (4)0.003 (2)0.017 (3)0.002 (3)
O80.031 (3)0.047 (3)0.039 (4)0.007 (3)0.017 (3)0.003 (3)
C1090.030 (5)0.038 (5)0.042 (6)0.004 (4)0.017 (4)0.007 (4)
C1100.055 (6)0.047 (5)0.044 (6)0.000 (4)0.035 (5)0.008 (4)
C1110.066 (7)0.041 (5)0.078 (9)0.002 (5)0.058 (7)0.001 (5)
C1120.039 (5)0.043 (5)0.053 (7)0.000 (4)0.025 (5)0.002 (5)
C1130.040 (5)0.064 (6)0.035 (6)0.008 (5)0.009 (5)0.000 (5)
C1140.039 (5)0.051 (6)0.041 (6)0.007 (4)0.017 (5)0.004 (5)
C1150.037 (5)0.040 (5)0.028 (5)0.005 (4)0.019 (4)0.004 (4)
C1160.039 (5)0.060 (6)0.053 (7)0.003 (5)0.023 (5)0.009 (5)
C1170.036 (6)0.100 (9)0.040 (7)0.001 (6)0.021 (5)0.001 (6)
C1180.046 (7)0.103 (10)0.045 (7)0.022 (6)0.016 (6)0.016 (7)
C1190.065 (8)0.058 (7)0.064 (8)0.022 (6)0.012 (6)0.023 (6)
C1200.043 (6)0.052 (6)0.042 (6)0.011 (4)0.010 (5)0.011 (5)
C1210.036 (5)0.041 (5)0.037 (5)0.004 (4)0.021 (4)0.006 (4)
C1220.074 (7)0.041 (5)0.051 (7)0.014 (5)0.040 (6)0.008 (5)
C1230.083 (8)0.062 (7)0.046 (7)0.017 (6)0.043 (6)0.012 (5)
C1240.061 (7)0.074 (7)0.034 (6)0.010 (5)0.029 (5)0.011 (5)
C1250.067 (7)0.039 (5)0.061 (7)0.003 (5)0.033 (6)0.011 (5)
C1260.057 (6)0.048 (6)0.050 (7)0.006 (5)0.031 (5)0.003 (5)
C1270.042 (5)0.041 (5)0.037 (6)0.000 (4)0.018 (5)0.006 (4)
C1280.044 (6)0.059 (6)0.037 (6)0.005 (5)0.015 (5)0.007 (5)
C1290.038 (6)0.081 (8)0.042 (6)0.008 (5)0.015 (5)0.008 (6)
C1300.052 (7)0.077 (8)0.045 (7)0.028 (6)0.017 (6)0.001 (6)
C1310.067 (8)0.044 (6)0.056 (7)0.011 (5)0.025 (6)0.003 (5)
C1320.057 (6)0.036 (5)0.052 (7)0.007 (4)0.022 (6)0.000 (5)
C1330.038 (5)0.039 (5)0.033 (5)0.003 (4)0.019 (4)0.001 (4)
C1340.064 (7)0.045 (6)0.064 (8)0.015 (5)0.034 (6)0.003 (5)
C1350.096 (9)0.037 (5)0.044 (7)0.010 (5)0.035 (6)0.003 (5)
C1360.064 (7)0.047 (6)0.064 (8)0.000 (5)0.038 (6)0.010 (5)
C1370.052 (6)0.052 (6)0.056 (7)0.009 (5)0.029 (6)0.000 (5)
C1380.038 (5)0.056 (6)0.048 (6)0.008 (4)0.020 (5)0.002 (5)
C1390.042 (5)0.039 (5)0.042 (6)0.000 (4)0.022 (5)0.002 (4)
C1400.047 (5)0.037 (5)0.055 (7)0.000 (4)0.030 (5)0.001 (4)
C1410.052 (6)0.040 (5)0.073 (8)0.002 (4)0.041 (6)0.000 (5)
C1420.057 (6)0.050 (6)0.076 (9)0.003 (5)0.042 (6)0.009 (6)
C1430.082 (9)0.082 (9)0.069 (9)0.012 (7)0.053 (8)0.000 (7)
C1440.051 (6)0.053 (6)0.055 (7)0.017 (5)0.030 (6)0.007 (5)
Geometric parameters (Å, º) top
Co1—O11.952 (6)Co3—Cl52.245 (3)
Co1—O21.972 (6)P5—O51.513 (6)
Co1—Cl12.247 (2)P5—C791.782 (9)
Co1—Cl22.260 (3)P5—C731.787 (9)
P1—O11.506 (6)P5—C851.795 (8)
P1—C71.780 (9)P6—O61.507 (6)
P1—C11.784 (8)P6—C1031.766 (10)
P1—C131.784 (9)P6—C971.789 (10)
P2—O21.507 (6)P6—C911.796 (8)
P2—C191.792 (9)C73—C741.379 (13)
P2—C311.800 (9)C73—C781.404 (13)
P2—C251.799 (9)C74—C751.381 (15)
C1—C21.398 (11)C74—H740.95
C1—C61.410 (12)C75—C761.387 (18)
C2—C31.387 (12)C75—H750.95
C2—H20.95C76—C771.366 (18)
C3—C41.372 (13)C76—H760.95
C3—H30.95C77—C781.389 (14)
C4—C51.381 (13)C77—H770.95
C4—H40.95C78—H780.95
C5—C61.386 (12)C79—C801.398 (12)
C5—H50.95C79—C841.409 (11)
C6—H60.95C80—C811.357 (13)
C7—C121.413 (12)C80—H800.95
C7—C81.414 (12)C81—C821.385 (13)
C8—C91.381 (13)C81—H810.95
C8—H80.95C82—C831.380 (13)
C9—C101.416 (14)C82—H820.95
C9—H90.95C83—C841.386 (12)
C10—C111.370 (13)C83—H830.95
C10—H100.95C84—H840.95
C11—C121.352 (13)C85—C901.385 (12)
C11—H110.95C85—C861.394 (13)
C12—H120.95C86—C871.390 (13)
C13—C181.375 (15)C86—H860.95
C13—C141.402 (15)C87—C881.375 (14)
C14—C151.385 (17)C87—H870.95
C14—H140.95C88—C891.376 (14)
C15—C161.38 (2)C88—H880.95
C15—H150.95C89—C901.382 (12)
C16—C171.39 (2)C89—H890.95
C16—H160.95C90—H900.95
C17—C181.370 (15)C91—C961.384 (12)
C17—H170.95C91—C921.412 (12)
C18—H180.95C92—C931.380 (13)
C19—C241.387 (12)C92—H920.95
C19—C201.398 (13)C93—C941.386 (14)
C20—C211.393 (13)C93—H930.95
C20—H200.95C94—C951.357 (15)
C21—C221.372 (14)C94—H940.95
C21—H210.95C95—C961.404 (13)
C22—C231.383 (14)C95—H950.95
C22—H220.95C96—H960.95
C23—C241.397 (13)C97—C981.396 (13)
C23—H230.95C97—C1021.396 (13)
C24—H240.95C98—C991.402 (15)
C25—C261.382 (12)C98—H980.95
C25—C301.400 (12)C99—C1001.372 (15)
C26—C271.394 (13)C99—H990.95
C26—H260.95C100—C1011.395 (15)
C27—C281.401 (14)C100—H1000.95
C27—H270.95C101—C1021.375 (15)
C28—C291.358 (14)C101—H1010.95
C28—H280.95C102—H1020.95
C29—C301.364 (13)C103—C1041.382 (16)
C29—H290.95C103—C1081.407 (16)
C30—H310.95C104—C1051.39 (2)
C31—C321.393 (13)C104—H1040.95
C31—C361.407 (13)C105—C1061.37 (3)
C32—C331.384 (13)C105—H1050.95
C32—H320.95C106—C1071.37 (3)
C33—C341.358 (14)C106—H1060.95
C33—H330.95C107—C1081.385 (17)
C34—C351.375 (15)C107—H1070.95
C34—H340.95C108—H2080.95
C35—C361.381 (13)Co4—O71.955 (6)
C35—H350.95Co4—O81.988 (6)
C36—H360.95Co4—Cl72.226 (3)
Co2—O41.959 (6)Co4—Cl82.260 (3)
Co2—O31.988 (6)P7—O71.518 (6)
Co2—Cl42.226 (3)P7—C1091.781 (9)
Co2—Cl32.251 (3)P7—C1151.786 (8)
P3—O31.500 (6)P7—C1211.791 (9)
P3—C491.791 (9)P8—O81.495 (6)
P3—C431.793 (9)P8—C1271.777 (9)
P3—C371.797 (9)P8—C1331.785 (9)
P4—O41.508 (6)P8—C1391.792 (9)
P4—C551.790 (9)C109—C1101.384 (12)
P4—C611.796 (9)C109—C1141.415 (13)
P4—C671.815 (10)C110—C1111.374 (13)
C37—C381.391 (12)C110—H1100.95
C37—C421.394 (12)C111—C1121.391 (14)
C38—C391.413 (13)C111—H1110.95
C38—H380.95C112—C1131.367 (14)
C39—C401.407 (13)C112—H1120.95
C39—H390.95C113—C1141.367 (13)
C40—C411.377 (13)C113—H1130.95
C40—H400.95C114—H1140.95
C41—C421.378 (13)C115—C1201.385 (12)
C41—H410.95C115—C1161.392 (12)
C42—H420.95C116—C1171.375 (14)
C43—C481.379 (12)C116—H1160.95
C43—C441.399 (13)C117—C1181.405 (16)
C44—C451.356 (13)C117—H1170.95
C44—H440.95C118—C1191.361 (16)
C45—C461.389 (14)C118—H1180.95
C45—H450.95C119—C1201.377 (14)
C46—C471.399 (15)C119—H1190.95
C46—H460.95C120—H1200.95
C47—C481.413 (13)C121—C1261.381 (13)
C47—H470.95C121—C1221.392 (13)
C48—H480.95C122—C1231.370 (13)
C49—C501.381 (13)C122—H1220.95
C49—C541.404 (12)C123—C1241.385 (14)
C50—C511.398 (14)C123—H1230.95
C50—H500.95C124—C1251.350 (14)
C51—C521.386 (15)C124—H1240.95
C51—H510.95C125—C1261.396 (14)
C52—C531.389 (15)C125—H1250.95
C52—H520.95C126—H1260.95
C53—C541.384 (13)C127—C1321.394 (13)
C53—H530.95C127—C1281.414 (13)
C54—H550.95C128—C1291.397 (14)
C55—C601.372 (14)C128—H1280.95
C55—C561.418 (15)C129—C1301.368 (16)
C56—C571.384 (15)C129—H1290.95
C56—H560.95C130—C1311.355 (15)
C57—C581.34 (2)C130—H1300.95
C57—H570.95C131—C1321.407 (14)
C58—C591.37 (2)C131—H1310.95
C58—H580.95C132—H1320.95
C59—C601.410 (16)C133—C1341.387 (14)
C59—H590.95C133—C1381.391 (12)
C60—H600.95C134—C1351.416 (14)
C61—C661.388 (13)C134—H1340.95
C61—C621.389 (13)C135—C1361.378 (14)
C62—C631.369 (13)C135—H1350.95
C62—H620.95C136—C1371.357 (15)
C63—C641.345 (17)C136—H1360.95
C63—H630.95C137—C1381.396 (13)
C64—C651.399 (18)C137—H1370.95
C64—H640.95C138—H1380.95
C65—C661.369 (15)C139—C1441.381 (13)
C65—H650.95C139—C1401.403 (12)
C66—H660.95C140—C1411.380 (13)
C67—C681.372 (12)C140—H1400.95
C67—C721.379 (13)C141—C1421.360 (15)
C68—C691.377 (14)C141—H1410.95
C68—H680.95C142—C1431.391 (15)
C69—C701.377 (14)C142—H1420.95
C69—H690.95C143—C1441.392 (14)
C70—C711.383 (16)C143—H1430.95
C70—H700.95C144—H1440.95
C71—C721.371 (16)O9—C1451.33 (4)
C71—H710.95O9—H9B0.8402
C72—H720.95C145—H1450.98
Co3—O61.968 (6)C145—H1460.98
Co3—O51.988 (6)C145—H1470.98
Co3—Cl62.221 (3)
O1—Co1—O2104.3 (3)O5—Co3—Cl5105.51 (19)
O1—Co1—Cl1111.0 (2)Cl6—Co3—Cl5119.28 (17)
O2—Co1—Cl1107.96 (19)O5—P5—C79113.6 (4)
O1—Co1—Cl2105.35 (19)O5—P5—C73108.1 (4)
O2—Co1—Cl2107.60 (19)C79—P5—C73105.4 (4)
Cl1—Co1—Cl2119.57 (11)O5—P5—C85111.7 (4)
O1—P1—C7112.0 (4)C79—P5—C85109.1 (4)
O1—P1—C1109.1 (4)C73—P5—C85108.6 (4)
C7—P1—C1107.1 (4)O6—P6—C103111.9 (4)
O1—P1—C13112.6 (4)O6—P6—C97111.0 (4)
C7—P1—C13107.5 (4)C103—P6—C97109.8 (5)
C1—P1—C13108.3 (4)O6—P6—C91110.2 (4)
O2—P2—C19111.6 (4)C103—P6—C91106.9 (4)
O2—P2—C31111.5 (4)C97—P6—C91106.9 (4)
C19—P2—C31107.5 (4)P5—O5—Co3138.4 (4)
O2—P2—C25107.9 (4)P6—O6—Co3140.5 (4)
C19—P2—C25107.5 (4)C74—C73—C78118.3 (9)
C31—P2—C25110.8 (4)C74—C73—P5119.9 (7)
P1—O1—Co1150.3 (4)C78—C73—P5121.7 (7)
P2—O2—Co1154.3 (4)C75—C74—C73122.5 (11)
C2—C1—C6118.2 (8)C75—C74—H74118.8
C2—C1—P1118.1 (6)C73—C74—H74118.8
C6—C1—P1123.6 (7)C74—C75—C76117.1 (11)
C3—C2—C1121.2 (8)C74—C75—H75121.5
C3—C2—H2119.4C76—C75—H75121.5
C1—C2—H2119.4C77—C76—C75123.2 (10)
C4—C3—C2119.3 (9)C77—C76—H76118.4
C4—C3—H3120.3C75—C76—H76118.4
C2—C3—H3120.3C76—C77—C78118.4 (12)
C3—C4—C5121.2 (9)C76—C77—H77120.8
C3—C4—H4119.4C78—C77—H77120.8
C5—C4—H4119.4C77—C78—C73120.6 (10)
C4—C5—C6119.9 (8)C77—C78—H78119.7
C4—C5—H5120.1C73—C78—H78119.7
C6—C5—H5120.1C80—C79—C84118.4 (8)
C5—C6—C1120.2 (9)C80—C79—P5121.5 (6)
C5—C6—H6119.9C84—C79—P5119.8 (7)
C1—C6—H6119.9C81—C80—C79120.5 (8)
C12—C7—C8118.9 (8)C81—C80—H80119.8
C12—C7—P1122.4 (7)C79—C80—H80119.8
C8—C7—P1118.6 (6)C80—C81—C82121.6 (9)
C9—C8—C7119.7 (9)C80—C81—H81119.2
C9—C8—H8120.1C82—C81—H81119.2
C7—C8—H8120.1C83—C82—C81119.0 (9)
C8—C9—C10120.2 (9)C83—C82—H82120.5
C8—C9—H9119.9C81—C82—H82120.5
C10—C9—H9119.9C82—C83—C84120.5 (8)
C11—C10—C9118.6 (9)C82—C83—H83119.7
C11—C10—H10120.7C84—C83—H83119.7
C9—C10—H10120.7C83—C84—C79120.0 (8)
C12—C11—C10122.7 (9)C83—C84—H84120
C12—C11—H11118.6C79—C84—H84120
C10—C11—H11118.6C90—C85—C86119.1 (8)
C11—C12—C7119.7 (8)C90—C85—P5122.2 (7)
C11—C12—H12120.1C86—C85—P5118.7 (7)
C7—C12—H12120.1C87—C86—C85119.4 (9)
C18—C13—C14118.8 (10)C87—C86—H86120.3
C18—C13—P1122.9 (8)C85—C86—H86120.3
C14—C13—P1118.2 (9)C88—C87—C86121.1 (10)
C15—C14—C13120.3 (14)C88—C87—H87119.5
C15—C14—H14119.8C86—C87—H87119.5
C13—C14—H14119.8C89—C88—C87119.4 (9)
C16—C15—C14118.9 (14)C89—C88—H88120.3
C16—C15—H15120.6C87—C88—H88120.3
C14—C15—H15120.6C88—C89—C90120.4 (9)
C15—C16—C17121.6 (12)C88—C89—H89119.8
C15—C16—H16119.2C90—C89—H89119.8
C17—C16—H16119.2C89—C90—C85120.6 (9)
C18—C17—C16118.5 (15)C89—C90—H90119.7
C18—C17—H17120.7C85—C90—H90119.7
C16—C17—H17120.7C96—C91—C92119.3 (8)
C17—C18—C13121.8 (13)C96—C91—P6123.5 (7)
C17—C18—H18119.1C92—C91—P6117.2 (6)
C13—C18—H18119.1C93—C92—C91119.8 (9)
C24—C19—C20119.8 (9)C93—C92—H92120.1
C24—C19—P2118.6 (7)C91—C92—H92120.1
C20—C19—P2121.5 (7)C92—C93—C94120.4 (9)
C21—C20—C19119.5 (9)C92—C93—H93119.8
C21—C20—H20120.2C94—C93—H93119.8
C19—C20—H20120.2C95—C94—C93120.2 (9)
C22—C21—C20120.5 (10)C95—C94—H94119.9
C22—C21—H21119.7C93—C94—H94119.9
C20—C21—H21119.7C94—C95—C96120.9 (10)
C21—C22—C23120.2 (9)C94—C95—H95119.6
C21—C22—H22119.9C96—C95—H95119.6
C23—C22—H22119.9C91—C96—C95119.5 (9)
C22—C23—C24120.2 (9)C91—C96—H96120.3
C22—C23—H23119.9C95—C96—H96120.3
C24—C23—H23119.9C98—C97—C102118.7 (9)
C19—C24—C23119.7 (10)C98—C97—P6121.2 (7)
C19—C24—H24120.1C102—C97—P6120.0 (7)
C23—C24—H24120.1C97—C98—C99119.9 (10)
C26—C25—C30119.4 (8)C97—C98—H98120.1
C26—C25—P2117.6 (7)C99—C98—H98120.1
C30—C25—P2122.8 (7)C100—C99—C98120.8 (10)
C25—C26—C27120.7 (9)C100—C99—H99119.6
C25—C26—H26119.6C98—C99—H99119.6
C27—C26—H26119.6C99—C100—C101119.1 (10)
C26—C27—C28118.4 (9)C99—C100—H100120.4
C26—C27—H27120.8C101—C100—H100120.4
C28—C27—H27120.8C102—C101—C100120.7 (10)
C29—C28—C27120.4 (9)C102—C101—H101119.7
C29—C28—H28119.8C100—C101—H101119.7
C27—C28—H28119.8C101—C102—C97120.7 (10)
C28—C29—C30121.6 (9)C101—C102—H102119.6
C28—C29—H29119.2C97—C102—H102119.6
C30—C29—H29119.2C104—C103—C108117.7 (11)
C29—C30—C25119.5 (9)C104—C103—P6124.9 (10)
C29—C30—H31120.3C108—C103—P6117.3 (9)
C25—C30—H31120.3C103—C104—C105120.9 (16)
C32—C31—C36119.9 (9)C103—C104—H104119.6
C32—C31—P2118.4 (7)C105—C104—H104119.6
C36—C31—P2121.7 (8)C106—C105—C104121.5 (19)
C33—C32—C31117.3 (9)C106—C105—H105119.3
C33—C32—H32121.3C104—C105—H105119.3
C31—C32—H32121.3C105—C106—C107118.1 (16)
C34—C33—C32123.4 (10)C105—C106—H106120.9
C34—C33—H33118.3C107—C106—H106120.9
C32—C33—H33118.3C106—C107—C108122.1 (17)
C33—C34—C35119.2 (9)C106—C107—H107119
C33—C34—H34120.4C108—C107—H107119
C35—C34—H34120.4C107—C108—C103119.7 (15)
C34—C35—C36120.1 (9)C107—C108—H208120.2
C34—C35—H35119.9C103—C108—H208120.2
C36—C35—H35119.9O7—Co4—O8104.8 (2)
C35—C36—C31120.0 (10)O7—Co4—Cl7108.01 (19)
C35—C36—H36120O8—Co4—Cl7106.05 (19)
C31—C36—H36120O7—Co4—Cl8105.44 (19)
O4—Co2—O3104.7 (3)O8—Co4—Cl8107.5 (2)
O4—Co2—Cl4107.4 (2)Cl7—Co4—Cl8123.64 (14)
O3—Co2—Cl4109.0 (2)O7—P7—C109112.3 (4)
O4—Co2—Cl3106.02 (19)O7—P7—C115110.0 (4)
O3—Co2—Cl3112.52 (19)C109—P7—C115107.7 (4)
Cl4—Co2—Cl3116.42 (13)O7—P7—C121111.3 (4)
O3—P3—C49111.6 (4)C109—P7—C121109.5 (4)
O3—P3—C43112.2 (4)C115—P7—C121105.7 (4)
C49—P3—C43107.5 (4)O8—P8—C127108.0 (4)
O3—P3—C37109.5 (4)O8—P8—C133112.4 (4)
C49—P3—C37110.0 (4)C127—P8—C133107.8 (4)
C43—P3—C37105.8 (4)O8—P8—C139111.7 (4)
O4—P4—C55113.1 (4)C127—P8—C139109.9 (4)
O4—P4—C61110.4 (4)C133—P8—C139107.1 (4)
C55—P4—C61107.1 (4)P7—O7—Co4143.4 (4)
O4—P4—C67111.0 (4)P8—O8—Co4148.3 (4)
C55—P4—C67108.6 (5)C110—C109—C114118.1 (8)
C61—P4—C67106.3 (4)C110—C109—P7119.3 (7)
P3—O3—Co2148.2 (4)C114—C109—P7122.5 (7)
P4—O4—Co2143.2 (4)C111—C110—C109121.2 (10)
C38—C37—C42119.5 (8)C111—C110—H110119.4
C38—C37—P3117.4 (7)C109—C110—H110119.4
C42—C37—P3122.9 (7)C110—C111—C112120.2 (9)
C37—C38—C39119.5 (9)C110—C111—H111119.9
C37—C38—H38120.2C112—C111—H111119.9
C39—C38—H38120.2C113—C112—C111118.9 (9)
C40—C39—C38119.7 (9)C113—C112—H112120.5
C40—C39—H39120.2C111—C112—H112120.5
C38—C39—H39120.2C112—C113—C114121.9 (9)
C41—C40—C39119.8 (9)C112—C113—H113119
C41—C40—H40120.1C114—C113—H113119
C39—C40—H40120.1C113—C114—C109119.7 (9)
C40—C41—C42120.4 (9)C113—C114—H114120.2
C40—C41—H41119.8C109—C114—H114120.2
C42—C41—H41119.8C120—C115—C116119.0 (8)
C41—C42—C37121.1 (8)C120—C115—P7123.7 (7)
C41—C42—H42119.5C116—C115—P7117.3 (7)
C37—C42—H42119.5C117—C116—C115121.0 (10)
C48—C43—C44119.4 (8)C117—C116—H116119.5
C48—C43—P3118.1 (7)C115—C116—H116119.5
C44—C43—P3122.5 (7)C116—C117—C118118.1 (10)
C45—C44—C43120.4 (9)C116—C117—H117120.9
C45—C44—H44119.8C118—C117—H117120.9
C43—C44—H44119.8C119—C118—C117121.6 (10)
C44—C45—C46121.4 (10)C119—C118—H118119.2
C44—C45—H45119.3C117—C118—H118119.2
C46—C45—H45119.3C118—C119—C120119.4 (11)
C45—C46—C47119.3 (9)C118—C119—H119120.3
C45—C46—H46120.3C120—C119—H119120.3
C47—C46—H46120.3C119—C120—C115120.8 (10)
C46—C47—C48118.9 (9)C119—C120—H120119.6
C46—C47—H47120.5C115—C120—H120119.6
C48—C47—H47120.5C126—C121—C122118.3 (9)
C43—C48—C47120.5 (9)C126—C121—P7120.6 (7)
C43—C48—H48119.8C122—C121—P7121.1 (7)
C47—C48—H48119.8C123—C122—C121120.6 (9)
C50—C49—C54120.1 (9)C123—C122—H122119.7
C50—C49—P3117.6 (7)C121—C122—H122119.7
C54—C49—P3122.3 (7)C122—C123—C124120.4 (9)
C49—C50—C51120.0 (9)C122—C123—H123119.8
C49—C50—H50120C124—C123—H123119.8
C51—C50—H50120C125—C124—C123119.8 (9)
C52—C51—C50119.7 (10)C125—C124—H124120.1
C52—C51—H51120.2C123—C124—H124120.1
C50—C51—H51120.2C124—C125—C126120.3 (9)
C51—C52—C53120.5 (10)C124—C125—H125119.8
C51—C52—H52119.8C126—C125—H125119.8
C53—C52—H52119.8C121—C126—C125120.5 (9)
C54—C53—C52120.0 (9)C121—C126—H126119.8
C54—C53—H53120C125—C126—H126119.8
C52—C53—H53120C132—C127—C128119.1 (9)
C53—C54—C49119.8 (9)C132—C127—P8118.1 (7)
C53—C54—H55120.1C128—C127—P8122.8 (7)
C49—C54—H55120.1C129—C128—C127119.1 (10)
C60—C55—C56119.8 (10)C129—C128—H128120.4
C60—C55—P4123.5 (9)C127—C128—H128120.4
C56—C55—P4116.7 (8)C130—C129—C128119.9 (10)
C57—C56—C55119.0 (13)C130—C129—H129120
C57—C56—H56120.5C128—C129—H129120
C55—C56—H56120.5C131—C130—C129122.4 (10)
C58—C57—C56121.2 (15)C131—C130—H130118.8
C58—C57—H57119.4C129—C130—H130118.8
C56—C57—H57119.4C130—C131—C132119.0 (11)
C57—C58—C59120.5 (13)C130—C131—H131120.5
C57—C58—H58119.7C132—C131—H131120.5
C59—C58—H58119.7C127—C132—C131120.4 (10)
C58—C59—C60120.7 (13)C127—C132—H132119.8
C58—C59—H59119.7C131—C132—H132119.8
C60—C59—H59119.7C134—C133—C138118.4 (9)
C55—C60—C59118.8 (13)C134—C133—P8122.5 (7)
C55—C60—H60120.6C138—C133—P8118.9 (7)
C59—C60—H60120.6C133—C134—C135120.8 (10)
C66—C61—C62118.6 (9)C133—C134—H134119.6
C66—C61—P4118.1 (7)C135—C134—H134119.6
C62—C61—P4123.3 (7)C136—C135—C134118.6 (11)
C63—C62—C61119.9 (10)C136—C135—H135120.7
C63—C62—H62120C134—C135—H135120.7
C61—C62—H62120C137—C136—C135121.3 (10)
C64—C63—C62121.2 (12)C137—C136—H136119.3
C64—C63—H63119.4C135—C136—H136119.3
C62—C63—H63119.4C136—C137—C138120.2 (10)
C63—C64—C65120.3 (10)C136—C137—H137119.9
C63—C64—H64119.8C138—C137—H137119.9
C65—C64—H64119.8C133—C138—C137120.6 (10)
C66—C65—C64118.8 (11)C133—C138—H138119.7
C66—C65—H65120.6C137—C138—H138119.7
C64—C65—H65120.6C144—C139—C140119.1 (9)
C65—C66—C61121.0 (10)C144—C139—P8118.3 (7)
C65—C66—H66119.5C140—C139—P8122.5 (7)
C61—C66—H66119.5C141—C140—C139119.3 (10)
C68—C67—C72120.1 (9)C141—C140—H140120.3
C68—C67—P4121.5 (7)C139—C140—H140120.3
C72—C67—P4118.3 (7)C142—C141—C140121.9 (10)
C67—C68—C69120.9 (9)C142—C141—H141119
C67—C68—H68119.5C140—C141—H141119
C69—C68—H68119.5C141—C142—C143119.2 (10)
C70—C69—C68118.4 (10)C141—C142—H142120.4
C70—C69—H69120.8C143—C142—H142120.4
C68—C69—H69120.8C142—C143—C144120.0 (12)
C69—C70—C71121.1 (11)C142—C143—H143120
C69—C70—H70119.4C144—C143—H143120
C71—C70—H70119.4C139—C144—C143120.4 (10)
C72—C71—C70119.6 (10)C139—C144—H144119.8
C72—C71—H71120.2C143—C144—H144119.8
C70—C71—H71120.2C145—O9—H9B109.2
C71—C72—C67119.7 (10)O9—C145—H145109.5
C71—C72—H72120.1O9—C145—H146109.4
C67—C72—H72120.1H145—C145—H146109.5
O6—Co3—O5107.2 (2)O9—C145—H147109.5
O6—Co3—Cl6107.5 (2)H145—C145—H147109.5
O5—Co3—Cl6110.4 (2)H146—C145—H147109.5
O6—Co3—Cl5106.4 (2)
C7—P1—O1—Co162.7 (9)C79—P5—O5—Co371.1 (6)
C1—P1—O1—Co1178.9 (7)C73—P5—O5—Co3172.3 (5)
C13—P1—O1—Co158.7 (9)C85—P5—O5—Co352.9 (6)
O2—Co1—O1—P15.1 (9)O6—Co3—O5—P5140.3 (5)
Cl1—Co1—O1—P1110.9 (8)Cl5—Co3—O5—P527.2 (6)
Cl2—Co1—O1—P1118.3 (8)Cl6—Co3—O5—P5102.9 (5)
C19—P2—O2—Co185.6 (9)C103—P6—O6—Co340.4 (8)
C31—P2—O2—Co134.6 (10)C97—P6—O6—Co382.6 (7)
C25—P2—O2—Co1156.5 (8)C91—P6—O6—Co3159.3 (6)
O1—Co1—O2—P2156.5 (9)O5—Co3—O6—P612.5 (7)
Cl1—Co1—O2—P238.4 (9)Cl5—Co3—O6—P6125.0 (6)
Cl2—Co1—O2—P291.9 (9)Cl6—Co3—O6—P6106.2 (6)
O1—P1—C1—C243.9 (8)O5—P5—C73—C747.3 (9)
C7—P1—C1—C277.5 (8)C79—P5—C73—C74114.5 (8)
C13—P1—C1—C2166.8 (7)C85—P5—C73—C74128.7 (8)
O1—P1—C1—C6137.7 (8)O5—P5—C73—C78175.9 (8)
C7—P1—C1—C6100.8 (8)C79—P5—C73—C7862.3 (9)
C13—P1—C1—C614.8 (9)C85—P5—C73—C7854.5 (9)
C6—C1—C2—C30.1 (13)C78—C73—C74—C750.5 (15)
P1—C1—C2—C3178.6 (7)P5—C73—C74—C75177.4 (9)
C1—C2—C3—C41.8 (14)C73—C74—C75—C760.5 (17)
C2—C3—C4—C53.0 (14)C74—C75—C76—C770.7 (19)
C3—C4—C5—C62.1 (15)C75—C76—C77—C780.9 (19)
C4—C5—C6—C10.1 (14)C76—C77—C78—C730.9 (18)
C2—C1—C6—C51.0 (13)C74—C73—C78—C770.7 (16)
P1—C1—C6—C5179.4 (7)P5—C73—C78—C77177.5 (9)
O1—P1—C7—C12151.0 (7)O5—P5—C79—C8090.4 (8)
C1—P1—C7—C1231.4 (8)C73—P5—C79—C8027.7 (8)
C13—P1—C7—C1284.7 (8)C85—P5—C79—C80144.2 (7)
O1—P1—C7—C829.1 (8)O5—P5—C79—C8483.4 (7)
C1—P1—C7—C8148.7 (7)C73—P5—C79—C84158.5 (7)
C13—P1—C7—C895.2 (7)C85—P5—C79—C8442.0 (8)
C12—C7—C8—C90.4 (13)C84—C79—C80—C811.3 (13)
P1—C7—C8—C9179.7 (8)P5—C79—C80—C81175.2 (7)
C7—C8—C9—C101.3 (15)C79—C80—C81—C820.3 (15)
C8—C9—C10—C112.9 (15)C80—C81—C82—C831.9 (16)
C9—C10—C11—C123.0 (15)C81—C82—C83—C841.8 (14)
C10—C11—C12—C71.3 (14)C82—C83—C84—C790.2 (13)
C8—C7—C12—C110.4 (13)C80—C79—C84—C831.4 (12)
P1—C7—C12—C11179.7 (7)P5—C79—C84—C83175.4 (6)
O1—P1—C13—C18142.7 (8)O5—P5—C85—C90165.8 (7)
C7—P1—C13—C1818.8 (9)C79—P5—C85—C9039.4 (8)
C1—P1—C13—C1896.6 (9)C73—P5—C85—C9075.1 (8)
O1—P1—C13—C1440.1 (9)O5—P5—C85—C8614.1 (8)
C7—P1—C13—C14164.0 (7)C79—P5—C85—C86140.5 (7)
C1—P1—C13—C1480.6 (8)C73—P5—C85—C86105.0 (7)
C18—C13—C14—C152.9 (15)C90—C85—C86—C871.9 (14)
P1—C13—C14—C15174.4 (9)P5—C85—C86—C87178.1 (8)
C13—C14—C15—C161.0 (18)C85—C86—C87—C881.1 (16)
C14—C15—C16—C171 (2)C86—C87—C88—C891.5 (16)
C15—C16—C17—C182 (2)C87—C88—C89—C902.9 (15)
C16—C17—C18—C130.1 (18)C88—C89—C90—C853.9 (13)
C14—C13—C18—C172.3 (16)C86—C85—C90—C893.3 (13)
P1—C13—C18—C17174.9 (9)P5—C85—C90—C89176.7 (7)
O2—P2—C19—C2463.9 (8)O6—P6—C91—C96138.2 (8)
C31—P2—C19—C2458.6 (8)C103—P6—C91—C9616.3 (9)
C25—P2—C19—C24177.9 (7)C97—P6—C91—C96101.1 (8)
O2—P2—C19—C20111.3 (8)O6—P6—C91—C9243.7 (8)
C31—P2—C19—C20126.2 (8)C103—P6—C91—C92165.5 (8)
C25—P2—C19—C206.9 (9)C97—P6—C91—C9277.0 (8)
C24—C19—C20—C210.2 (14)C96—C91—C92—C930.0 (14)
P2—C19—C20—C21175.0 (7)P6—C91—C92—C93178.3 (8)
C19—C20—C21—C220.8 (15)C91—C92—C93—C940.1 (15)
C20—C21—C22—C231.2 (15)C92—C93—C94—C950.1 (16)
C21—C22—C23—C240.7 (14)C93—C94—C95—C960.1 (17)
C20—C19—C24—C230.7 (13)C92—C91—C96—C950.3 (14)
P2—C19—C24—C23174.6 (7)P6—C91—C96—C95178.4 (8)
C22—C23—C24—C190.2 (13)C94—C95—C96—C910.3 (16)
O2—P2—C25—C2623.1 (8)O6—P6—C97—C98151.8 (8)
C19—P2—C25—C2697.4 (8)C103—P6—C97—C9884.0 (9)
C31—P2—C25—C26145.4 (7)C91—P6—C97—C9831.6 (10)
O2—P2—C25—C30161.8 (7)O6—P6—C97—C10226.2 (10)
C19—P2—C25—C3077.6 (8)C103—P6—C97—C10298.0 (9)
C31—P2—C25—C3039.5 (9)C91—P6—C97—C102146.4 (8)
C30—C25—C26—C271.2 (15)C102—C97—C98—C990.4 (17)
P2—C25—C26—C27176.4 (8)P6—C97—C98—C99177.6 (9)
C25—C26—C27—C281.0 (16)C97—C98—C99—C1000.8 (19)
C26—C27—C28—C292.1 (16)C98—C99—C100—C1012 (2)
C27—C28—C29—C301.0 (17)C99—C100—C101—C1023 (2)
C28—C29—C30—C251.2 (16)C100—C101—C102—C972.4 (19)
C26—C25—C30—C292.3 (14)C98—C97—C102—C1011.2 (16)
P2—C25—C30—C29177.3 (8)P6—C97—C102—C101176.8 (9)
O2—P2—C31—C3218.6 (8)O6—P6—C103—C104138.1 (8)
C19—P2—C31—C32141.1 (7)C97—P6—C103—C10414.4 (10)
C25—P2—C31—C32101.7 (8)C91—P6—C103—C104101.1 (9)
O2—P2—C31—C36162.1 (7)O6—P6—C103—C10845.8 (9)
C19—P2—C31—C3639.5 (8)C97—P6—C103—C108169.4 (7)
C25—P2—C31—C3677.7 (8)C91—P6—C103—C10875.0 (8)
C36—C31—C32—C331.3 (13)C108—C103—C104—C1051.7 (15)
P2—C31—C32—C33179.3 (7)P6—C103—C104—C105174.5 (9)
C31—C32—C33—C341.1 (15)C103—C104—C105—C1062 (2)
C32—C33—C34—C350.4 (16)C104—C105—C106—C1070 (2)
C33—C34—C35—C361.6 (15)C105—C106—C107—C1081 (2)
C34—C35—C36—C311.4 (14)C106—C107—C108—C1030.6 (18)
C32—C31—C36—C350.1 (13)C104—C103—C108—C1070.6 (14)
P2—C31—C36—C35179.5 (7)P6—C103—C108—C107175.8 (8)
C49—P3—O3—Co251.2 (9)C109—P7—O7—Co449.4 (7)
C43—P3—O3—Co269.5 (9)C115—P7—O7—Co4169.3 (6)
C37—P3—O3—Co2173.2 (7)C121—P7—O7—Co473.9 (7)
O4—Co2—O3—P3135.9 (7)O8—Co4—O7—P715.7 (7)
Cl3—Co2—O3—P321.2 (8)Cl7—Co4—O7—P7128.4 (6)
Cl4—Co2—O3—P3109.5 (7)Cl8—Co4—O7—P797.6 (6)
C55—P4—O4—Co230.7 (8)C127—P8—O8—Co4155.8 (7)
C61—P4—O4—Co2150.8 (6)C133—P8—O8—Co485.5 (8)
C67—P4—O4—Co291.7 (7)C139—P8—O8—Co434.9 (8)
O3—Co2—O4—P428.3 (7)O7—Co4—O8—P8156.3 (7)
Cl3—Co2—O4—P4147.4 (6)Cl7—Co4—O8—P842.1 (8)
Cl4—Co2—O4—P487.5 (7)Cl8—Co4—O8—P891.9 (7)
O3—P3—C37—C3817.4 (8)O7—P7—C109—C11043.1 (8)
C49—P3—C37—C38140.4 (7)C115—P7—C109—C11078.2 (7)
C43—P3—C37—C38103.7 (7)C121—P7—C109—C110167.3 (7)
O3—P3—C37—C42167.1 (7)O7—P7—C109—C114141.5 (7)
C49—P3—C37—C4244.1 (9)C115—P7—C109—C11497.2 (8)
C43—P3—C37—C4271.8 (8)C121—P7—C109—C11417.2 (8)
C42—C37—C38—C391.6 (14)C114—C109—C110—C1111.0 (13)
P3—C37—C38—C39174.1 (7)P7—C109—C110—C111174.7 (7)
C37—C38—C39—C401.3 (14)C109—C110—C111—C1121.3 (14)
C38—C39—C40—C410.7 (15)C110—C111—C112—C1130.3 (14)
C39—C40—C41—C420.4 (15)C111—C112—C113—C1141.0 (15)
C40—C41—C42—C370.6 (15)C112—C113—C114—C1091.3 (15)
C38—C37—C42—C411.2 (14)C110—C109—C114—C1130.3 (13)
P3—C37—C42—C41174.2 (7)P7—C109—C114—C113175.8 (7)
O3—P3—C43—C4862.5 (8)O7—P7—C115—C120132.3 (8)
C49—P3—C43—C4860.5 (8)C109—P7—C115—C1209.6 (9)
C37—P3—C43—C48178.0 (7)C121—P7—C115—C120107.4 (8)
O3—P3—C43—C44115.1 (8)O7—P7—C115—C11650.4 (8)
C49—P3—C43—C44121.8 (8)C109—P7—C115—C116173.1 (7)
C37—P3—C43—C444.3 (9)C121—P7—C115—C11669.9 (8)
C48—C43—C44—C453.2 (14)C120—C115—C116—C1171.8 (14)
P3—C43—C44—C45174.4 (8)P7—C115—C116—C117175.6 (8)
C43—C44—C45—C460.5 (15)C115—C116—C117—C1181.9 (15)
C44—C45—C46—C472.5 (15)C116—C117—C118—C1191.2 (17)
C45—C46—C47—C482.8 (15)C117—C118—C119—C1200.5 (18)
C44—C43—C48—C472.8 (14)C118—C119—C120—C1150.3 (18)
P3—C43—C48—C47174.9 (7)C116—C115—C120—C1191.0 (15)
C46—C47—C48—C430.2 (15)P7—C115—C120—C119176.2 (9)
O3—P3—C49—C5029.7 (8)O7—P7—C121—C12631.2 (9)
C43—P3—C49—C50153.1 (7)C109—P7—C121—C12693.6 (8)
C37—P3—C49—C5092.1 (8)C115—P7—C121—C126150.6 (8)
O3—P3—C49—C54150.5 (7)O7—P7—C121—C122149.6 (8)
C43—P3—C49—C5427.1 (9)C109—P7—C121—C12285.6 (8)
C37—P3—C49—C5487.7 (8)C115—P7—C121—C12230.2 (9)
C54—C49—C50—C511.7 (14)C126—C121—C122—C1230.5 (15)
P3—C49—C50—C51178.2 (8)P7—C121—C122—C123179.7 (9)
C49—C50—C51—C522.0 (16)C121—C122—C123—C1241.1 (17)
C50—C51—C52—C531.0 (16)C122—C123—C124—C1250.6 (17)
C51—C52—C53—C540.4 (16)C123—C124—C125—C1261.5 (16)
C52—C53—C54—C490.8 (15)C122—C121—C126—C1252.6 (14)
C50—C49—C54—C530.3 (14)P7—C121—C126—C125178.2 (8)
P3—C49—C54—C53179.6 (7)C124—C125—C126—C1213.1 (16)
O4—P4—C55—C60135.9 (8)O8—P8—C127—C13227.2 (9)
C61—P4—C55—C60102.2 (8)C133—P8—C127—C13294.4 (8)
C67—P4—C55—C6012.2 (9)C139—P8—C127—C132149.2 (8)
O4—P4—C55—C5646.9 (8)O8—P8—C127—C128155.2 (8)
C61—P4—C55—C5675.0 (8)C133—P8—C127—C12883.2 (9)
C67—P4—C55—C56170.6 (7)C139—P8—C127—C12833.2 (9)
C60—C55—C56—C570.2 (15)C132—C127—C128—C1290.2 (14)
P4—C55—C56—C57177.1 (8)P8—C127—C128—C129177.4 (8)
C55—C56—C57—C581.1 (18)C127—C128—C129—C1300.1 (16)
C56—C57—C58—C591.5 (19)C128—C129—C130—C1310.6 (17)
C57—C58—C59—C600.4 (18)C129—C130—C131—C1320.9 (17)
C56—C55—C60—C591.2 (14)C128—C127—C132—C1310.1 (15)
P4—C55—C60—C59175.9 (7)P8—C127—C132—C131177.8 (8)
C58—C59—C60—C550.9 (15)C130—C131—C132—C1270.6 (16)
O4—P4—C61—C6636.3 (8)O8—P8—C133—C134116.4 (8)
C55—P4—C61—C66159.9 (7)C127—P8—C133—C1342.5 (9)
C67—P4—C61—C6684.2 (8)C139—P8—C133—C134120.6 (8)
O4—P4—C61—C62143.8 (8)O8—P8—C133—C13860.1 (8)
C55—P4—C61—C6220.2 (9)C127—P8—C133—C138179.0 (7)
C67—P4—C61—C6295.8 (9)C139—P8—C133—C13862.9 (8)
C66—C61—C62—C633.5 (15)C138—C133—C134—C1351.3 (15)
P4—C61—C62—C63176.5 (8)P8—C133—C134—C135175.2 (8)
C61—C62—C63—C641.9 (18)C133—C134—C135—C1360.8 (16)
C62—C63—C64—C650.6 (19)C134—C135—C136—C1370.5 (16)
C63—C64—C65—C661.1 (18)C135—C136—C137—C1381.2 (16)
C64—C65—C66—C612.8 (16)C134—C133—C138—C1370.6 (14)
C62—C61—C66—C654.0 (14)P8—C133—C138—C137176.1 (7)
P4—C61—C66—C65175.9 (8)C136—C137—C138—C1330.7 (15)
O4—P4—C67—C68148.7 (8)O8—P8—C139—C14422.5 (9)
C55—P4—C67—C6886.3 (8)C127—P8—C139—C14497.2 (8)
C61—P4—C67—C6828.7 (9)C133—P8—C139—C144146.0 (8)
O4—P4—C67—C7229.8 (9)O8—P8—C139—C140156.2 (7)
C55—P4—C67—C7295.2 (9)C127—P8—C139—C14084.0 (8)
C61—P4—C67—C72149.9 (8)C133—P8—C139—C14032.8 (9)
C72—C67—C68—C690.5 (15)C144—C139—C140—C1411.8 (14)
P4—C67—C68—C69179.0 (8)P8—C139—C140—C141179.5 (7)
C67—C68—C69—C700.8 (16)C139—C140—C141—C1421.6 (15)
C68—C69—C70—C711.3 (18)C140—C141—C142—C1432.3 (16)
C69—C70—C71—C721.4 (19)C141—C142—C143—C1443.2 (17)
C70—C71—C72—C671.1 (18)C140—C139—C144—C1432.7 (15)
C68—C67—C72—C710.6 (16)P8—C139—C144—C143178.5 (8)
P4—C67—C72—C71179.2 (9)C142—C143—C144—C1393.5 (17)

Experimental details

Crystal data
Chemical formula[CoCl2(C18H15OP)2]·0.125CH4O
Mr690.13
Crystal system, space groupMonoclinic, Cc
Temperature (K)150
a, b, c (Å)21.3691 (3), 37.1989 (8), 19.4382 (5)
β (°) 120.368 (1)
V3)13331.4 (5)
Z16
Radiation typeMo Kα
µ (mm1)0.80
Crystal size (mm)0.22 × 0.12 × 0.05
Data collection
DiffractometerBruker–Nonius KappaCCD
Absorption correctionMulti-scan
(Blessing, 1995)
Tmin, Tmax0.843, 0.961
No. of measured, independent and
observed [I > 2σ(I)] reflections
13073, 13073, 9468
Rint0.095
(sin θ/λ)max1)0.617
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.059, 0.133, 1.07
No. of reflections13073
No. of parameters1559
No. of restraints2
H-atom treatmentH-atom parameters constrained
w = 1/[σ2(Fo2) + (0.0321P)2 + 57.6187P]
where P = (Fo2 + 2Fc2)/3
Δρmax, Δρmin (e Å3)0.63, 0.48
Absolute structureFlack (1983)
Absolute structure parameter0.40 (4)

Computer programs: COLLECT (Nonius, 1998), SCALEPACK (Otwinowski & Minor, 1997), SCALEPACK and DENZO (Otwinowski & Minor 1997), SIR97 (Altomare et al., 1999), SHELXL97 (Sheldrick, 1997), ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003), WinGX (Farrugia, 1999).

Selected torsion angles (º) top
Cl1—Co1—O1—P1110.9 (8)Cl5—Co3—O5—P527.2 (6)
Cl2—Co1—O1—P1118.3 (8)Cl6—Co3—O5—P5102.9 (5)
Cl1—Co1—O2—P238.4 (9)Cl5—Co3—O6—P6125.0 (6)
Cl2—Co1—O2—P291.9 (9)Cl6—Co3—O6—P6106.2 (6)
Cl3—Co2—O3—P321.2 (8)Cl7—Co4—O7—P7128.4 (6)
Cl4—Co2—O3—P3109.5 (7)Cl8—Co4—O7—P797.6 (6)
Cl3—Co2—O4—P4147.4 (6)Cl7—Co4—O8—P842.1 (8)
Cl4—Co2—O4—P487.5 (7)Cl8—Co4—O8—P891.9 (7)
Table 1. Comparison of geometry in CoCl2(OPPh3)2 molecules top
(I)* range(I) average(IIa)(IIb)
Co-Cl (Å)2.221 (3)-2.260 (3)2.2422.227 (1)2.203 (3)
Co-O (Å)1.952 (6)-1.988 (6)1.9711.971 (2)1.998 (7)
Cl-Co-Cl (°)116.4 (1)-123.6 (1)119.7112.76 (6)114.1 (1)
O-Co-O (°)104.3 (3)-107.2 (2)105.397.9 (2)96.3 (3)
Co-O-P (°)138.4 (4)-154.3 (4)145.8153.6 (2)152.6 (5)
*(I) refers to the title structure and (II) to the usolvated complex, (IIa) Cotton et al. (2002) and (IIb) Marsh (1997) with e.s.ds taken from Mangion et al. (1976)
 

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