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The title bimolecular structure, [Cu4Cl6O(C4H8O)3(H2O)]2[Cu4Cl6O(C4H8O)4]·4C4H8O, at 100 K has monoclinic (P21/c) symmetry. The structure contains nine symmetry-independent mol­ecules expressed in simplest mol­ecular form as 6[Cu4Cl6O(C4H8O)3(H2O)·2(C4H8O)]:3Cu4Cl6O(C4H8O)4. The com­pound exhibits a supercell (smaller than the unit cell based on weak reflections) structure due to pseudotranslational symmetry. The structure displays O-H...O hydrogen bonding between bound water ligands and tetra­hydro­furan (THF) solvent mol­ecules. The structure exhibits disorder for 12 of the THF mol­ecules, of which seven are ligated to Cu and five are hydrogen bonded to H2O ligands.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S205322961400374X/yf3054sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S205322961400374X/yf3054Isup2.hkl
Contains datablock I

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S205322961400374X/yf3054Isup3.pdf
Displacement ellipsoid plots for clusters A-I and a packing diagram

CCDC reference: 987717

Introduction top

In the course of our continuing studies of carboxyl­ate-exchange reactions in copper(II) carboxyl­ates (typically blue or green in solution), an inter­esting orange inter­mediate was observed and fortuitously crystallized, viz. the title compound, [Cu4Cl6O(THF)4][Cu4Cl6O(THF)3(H2O)]2.4THF (THF is tetra­hydro­furan), (I).(II)2.2THF. Subsequent X-ray diffraction studies revealed a complex bimolecular structure of two related molecules bearing no carboxyl­ate ligands and based on the oxide-centered tetra­hedron of four CuII cations with six edge-bridging chloride anions and an additional apical ligand bound to each Cu center, Cu4OCl6X3Y (see scheme). A search of the Cambridge Structural Database (CSD, Version 5.34 with updates to May 2013; Allen, 2002) produced reports of 66 structures based on the Cu4OCl6 tetra­hedral core. The additional fifth ligand coordinated to each Cu center is often a Lewis basic solvent molecule and typically produces a distorted trigonal bipyramidal coordination environment. Most frequently, the additional donor atom is either O (Bertrand, 1967) or N (Kilbourn & Dunitz, 1967), although halide anions (Jackson et al., 1996; Holt et al. 1979) have also been reported occupying this apical site. The bimolecular nature of this inter­esting material produces a complex structure with nine symmetry-independent molecules for a total of 36 molecules in the unit cell, a large number (48) of hydrogen-bonded THF solvent molecules, a correspondingly large-unit cell volume and significant disorder for 12 THF molecules. Additionally, a supercell (smaller cell) of the unit cell based on pseudotranslational symmetry is observed.

Experimental top

Synthesis and crystallization top

Copper(II) chloride dihydrate (1.023 g, 6.001 mmol) was dissolved in THF (125 ml), forming a light-green solution. A deep-blue solution of tetra­(µ-acetato-κ8O:O')-dicopper(II) dihydrate (0.108 g, 1.00 mmol) in THF (60 ml) was added dropwise to the copper(II) chloride solution. The resulting amber solution was stirred for 24 h; the solvent was then removed by rotary evaporation, producing a powdery orange–brown residue. The residue dissolved readily in minimal THF, again forming an amber solution. Slow diffusion of pentane into the amber solution generated yellow–orange crystals overnight. Crystallization continued for 10 d, at which time the mother liquor was no longer colored. The yellow–orange crystals appear stable in the mother liquor for a considerable time (about a month) but turn green over the course of a few days if removed from the crystallization apparatus. Tetra­(µ-acetato-κ8O:O')-dicopper(II) dihydrate was synthesized according to literature methods (Szafram et al., 1991). All other materials were obtained from commercial sources and used without further purification.

Refinement top

The non-H atoms of the nine symmetry-independent metal complexes were located in sequential difference-density maps. Three of these clusters contain four complexed THF molecules, while the other six consist of three complexed THF and one complexed water solvent molecule. Of the coordinated THF molecules, seven are disordered, with site-occupancy factors in the range 0.60–0.90. Each coordinated water molecule is hydrogen-bonded to two THF molecules for a total of 12 hydrogen-bonded THF molecules in the asymmetric unit. Of these THF molecules, five were modeled with two-part disorder, with site-occupancy factors in the range 0.60–0.80. The ratios of major and minor disordered THF components were first modeled by refinement of the individual occupancy factors. Near convergence, the ratio for each THF was then fixed using the refined ratio values. Site-occupation factors for the major occupied THF components are: O3A 0.75 (4), O7B 0.60 (1), O6C 0.75 (1), O7C 0.75 (3), O1D 0.60 (2), O3D 0.70 (1), O7E 0.75 (6), O3F 0.90 (2), O6F 0.80 (2), O2G 0.70 (3), O2H 0.75 (2) and O3I 0.70 (3). THF molecules designated by atoms O7B, O6C, O7C, O1D, O3D, O3F, O6F, O2H and O3I were modeled with one-atom disorder, while O3A and O2G required two-atom disorder and O7E utilized whole-molecule disorder. The same anisotropic displacement constraint (EADP in SHELXL-2013; Sheldrick, 2008) and similar-distance restraint (SADI) were applied to all disordered THF fragments and molecules. Additionally, the similar molecular conformation constraint (SAME) and rigid-bond restraint (RIGU) were applied to THF molecules O7E and O90E to give idealized geometries and anisotropic displacement parameters. Each of the major and minor THF components, including the Cu, Cl and O atoms of the clusters, were refined with anisotropic displacement parameters. The minor components of the disordered THF molecules were given labels prefixed with 90 for clarity.

H atoms associated with each major and minor THF component were placed in calculated positions and refined using a riding model, with C—H = 0.99 Å, and Uiso(H) = 1.2Ueq(C). The H atoms of the bound water molecules were located by difference Fourier synthesis and refined with Uiso(H) = 1.2Ueq(O). All O—H bond lengths were restrained to 0.85 (2) Å. The position of atom H25E was restrained by setting the C1E···H25E distance to 2.35 (2) Å.

Results and discussion top

The challenges encountered during the solution of the structure and in describing the structure for the title compound, (1) (see scheme), lead us to start by discussing important features of the diffraction data shown in Fig. 1. The first salient observation is the very strong reflections found for c* = 9, associated with the presence of nine symmetry-independent molecules in the unit cell. Then one readily discerns the pattern of lower-intensity reflections found for c* = 3, 6 and 12; these lower-intensity reflections are associated with existence of a supercell (smaller than the unit cell) (Hołyńska et al., 2006) and consistent with our assignment of Z' = 3. The large number of symmetry-independent species for this system with monoclinic (P21/c) symmetry leads to a very large number (36) of molecules in each unit cell. The number of THF solvent molecules incorporated in the unit cell is also large (48) and is associated with considerable disorder (see below).

The title compound is comprised of two related molecular species, manifest in the structure as nine symmetry-independent molecules in a 6:3 ratio, as shown at the bottom of Fig. 2. For simplicity, we label the nine symmetry-independent molecules as clusters A–I, where clusters A, D and G have the same molecular formula [complex (I)], as do clusters B, C, E, F, H and I [complex (II)]. The simpler, less abundant species, hexa-µ-chlorido-µ4-oxido-tetra­kis(tetra­hydro­furan-κO)tetra­copper(II), corresponds to (I) in the scheme, where the apical ligands X and Y are both THF molecules bonded to Cu through O-donor atoms. Although three symmetry-independent clusters of (I) exist, their geometry is very similar. Accordingly, cluster A is given in Fig. 2 as a representative example of complex (I). Similarly, clusters B and C provide examples of the six symmetry-independent molecules of (II), viz. aqua­hexa-µ-chlorido-µ4-oxido-tris­(tetra­hydro­furan-κO)tetra­copper(II) tetra­hydro­furan disolvate. Labelled ellipsoid displacement diagrams for all nine symmetry-independent copper clusters, along with tables of selected bond lengths and angles for all symmetry-independent species, are included in the supporting information.

The bond angles about the central µ4-oxido atom for all clusters (A, D, and G) of (I) are in the range 108.09 (14)–110.53 (15)°, while those for the clusters of (II) have a similar distribution in the range 108.46 (14)–111.17 (15)°, indicating a slightly distorted tetra­hedral geometry at the central oxide O atom for all nine clusters. Because the CuII cations are penta­coordinated, it is necessary to consider whether the geometry is best described as trigonal bipyramidal (tbp) or square pyramidal (sp). Addison et al. (1984) calculated a parameter, τ, where the difference between the largest angle about a five-coordinate central atom and the next largest is divided by 60°; the resulting ratio approaches 1.0 for tbp geometries and 0.0 for sp species. This approach has been applied to related Cu4OCl6X4 compounds ([X= what?]; Cortés et al., 2006). A table of τ values calculated for clusters A–I is included in the supporting information. The coordination environment about all the CuII cations in (I) and (II) is found to be slightly distorted tbp, as reflected in τ values in the range 0.81–0.98 for clusters A, D and G in (I), and in the range 0.85–0.96 for clusters B, C, E, F, H and I in (II).

Chemically, (I) seems a natural result of apical exchange of THF solvent molecules prior to crystallization of the Cu4OCl6 core from THF; it is not surprising that (I) has been reported previously (Becker et al., 2001). However, there are no literature reports of (II) and only one other report of a Cu4OCl6 cluster where water is bonded to Cu as an apical ligand [Reference?]. Compound (III), Cu4OCl6(nmp)3(OH2.nmp) (nmp is N-methyl-2-pyrolidinone; Davies et al., 1978; Churchill & Rotella, 1979) was isolated and identified as the catalytically active species in oxidative coupling of phenol by di­oxy­gen. Curiously, (III) exhibits the same unusual structure containing a single water molecule, Cu4OCl6X3Y (Y = H2O.2THF), as (II) but is hydrogen-bonded to only a single nmp molecule, presumably because one nmp molecule is displaced stoichiometrically by the single ligated water molecule. Compound (II) crystallizes from a THF solution with limited water present. The water bonded to Cu in (II) is able to form hydrogen bonds to two THF molecules, as shown in Fig. 2. All six molecules of (II) are hydrogen-bonded to two THF molecules, thus including a total of 12 THF solvent molecules in the symmetry-independent unit; details of the hydrogen-bonding geometries are listed in Table 2. These 12 hydrogen-bonding inter­actions between ligated water and THF solvent are the sole instances of strong hydrogen bonding present in this large system. It appears that the ready availability of THF from the mother liquor precludes other possible hydrogen-bonding inter­actions, such as between ligated water molecules or water and bridging chloride anions. Consequently, both molecular structures for (I) and (II) have areas dominated by the nonpolar parts of the THF molecules, leading to a crystal packing dominated by van der Waals inter­actions between the molecules. In addition, the asymmetric unit for the title compound depicted at the bottom of Fig. 2 shows clearly the 2:1 ratio of (II) to (I), and that different positions are occupied by each of the two independent types of molecule. Examination of the ligated water molecules on clusters B, E and H shows that these Cu—O bonds are directed along the row of clusters [approximately (1,0,0)], while those for clusters C, F and I are directed towards the (1,1,1) direction. These positions are not exchanged by symmetry and are thus unique positions for the clusters of (II) within the asymmetric unit; this parallels the ratio of (II) to (I) found for the title compound and our assignment of Z' = 3.

A partial packing diagram (Fig. 3) shows a single layer of the unit cell (parallel to the ac plane) containing all nine symmetry-independent molecules, and detailing how hydrogen-bonding and van der Waals inter­actions are elaborated in two dimensions to generate multiple layers. The top and bottom edges of the unit cell are comprised of hydrogen-bonded THF solvent molecules not directly bonded to (II), and thus the layers of hydrogen-bonded THF molecules are parallel to (100). Similarly, two layers comprised of cluster (II) molecules can be discerned sandwiching an inner layer of cluster (I) molecules. Inter­actions between these layers are dominated by van der Waals inter­actions between the THF molecules, both the coordinated THF molecules found at the inter­ior of the cell and the hydrogen-bonded THF molecules at the edges. In addition, it should be noted that the single plane of nine clusters depicted in Fig. 3 shows only part of the unit cell; three additional planes of nine clusters are included in the full unit cell and depicted in a full packing diagram available in the supporting information.

The single plane of nine clusters (Fig. 3) can be used to develop a molecular-level explanation for the supercell based on pseudotranslational symmetry, indicated by the low-intensity reflections at c* = 3, 6, 12 in Fig. 1. This explanation follows from considering the arrangements of clusters arrayed across multiple unit cells as depicted in Fig. 4. Individual cells were constructed by placing symbols over the positions of the central µ2-oxido O atom from all nine symmetry-independent clusters A–I from Fig. 3. Three distinct modes of pseudotranslation are observed as one-third increments of regular translations. The easiest to identify is found by tracing the diagonal translation starting with highlighted cluster A at the upper right-hand corner, where each of the other eight clusters follows in alphabetical order. An ordinary translation operation results when the sequence restarts near the bottom at A; the supercell corresponds to increments of three clusters containing a 2:1 mix of compounds (I) and (II). These supercell triads might be grouped as (A, B, C), (D, E, F) and (G, H, I). Note that the existence of these triads rests upon the substantial geometric equivalence between three sets of clusters, (A, D, G), (B, E, H) and (C, F, I), as seen at the bottom of Fig. 2. However, Fig. 4 shows clearly that these pseudotranslational triads occupy different relative positions within the unit cell. Similarly, the second set of three pseudotranslations is plotted starting at the upper left-hand corner, down the diagonal from highlighted cluster I through the other eight clusters (G, E, C, A, H, F, D, B) in sequence; the supercell triads are grouped as before from three consecutive clusters. A third set of supercell triads related by pseudotranslation is observed within a single unit cell (bottom right-hand corner of Fig. 4). The arrows show that triad (C, A, B) need only be shifted along the a axis by a third of the unit cell in order to assume the relative position of the next triad (F, D, E) and by a further third to the position of (I, G, H).

We have postulated that differences in the conformation and orientation of pendant and hydrogen-bonded THF molecules found between the related clusters (A, D, G), (B, E, H) and (C, F, I) provide a molecular basis for understanding the observed supercell. This can be confirmed qualitatively by closely examining the differences in the orientations of the THF molecules in the asymmetric unit (Fig. 2). A more satisfying assessment is found by employing the Automatic Molecule Overlay feature of Mercury (Macrae et al., 2008). Table 3 contains root mean-square (r.m.s.) deviations and maximum deviations derived first for related clusters with bound THF molecules, (A, D, G), (B, E, H) and (C, F, I), and then for the same groups of Cu4Cl6O5 cluster cores stripped of THF C atoms. While there is considerable variance between particular overlay r.m.s. deviations, some general observations hold. The deviations, both r.m.s. and maximum, are greater in every case for clusters with the full complement of THF ligands than for the corresponding cluster cores, consistent with the strong reflections for c* = 9 (Fig. 1) and the presence of nine symmetry-independent molecules. The very small r.m.s. deviations calculated for some cluster cores support the near equivalence of cluster cores (A, D, G), (B, E, H) and (C, F, I), and correspond well with the pattern of weaker reflections observed for c* = 3,6,12 (Fig. 1). These observations support our assignment of smaller supercells constructed from triads containing one cluster of each type found in adjacent positions (Fig. 4) in the larger structure.

Finally, it is necessary to address the significant disorder present for a number of THF molecules in this structure. As noted in the experimental section, seven THF molecules coordinated to Cu and another five hydrogen-bonded THF molecules are strongly disordered. This is not surprising given the extreme conformational flexibility of THF, but it is also not as significant as it might seem because the asymmetric unit of the title compound contains a very large number of THF molecules. There are 30 independent THF molecules cooordinated to Cu, so only 23% of the coordinated THF molecules are disordered. In a similar vein, only five out of 12 hydrogen-bonded THF molecules are disordered (42%), indicating that the complex story we have developed above is predominantly focused on the significant amount of organization found for the THF molecules in this structure. The highly organized structure is actually quite surprising, given the degradation of the orange crystals of the title compound over time to generate a green material, likely resulting from the loss of volatile THF solvent, and is well supported by the relatively high quality of this solution to the data.

Related literature top

For related literature, see: Addison et al. (1984); Allen (2002); Becker et al. (2001); Bertrand (1967); Churchill & Rotella (1979); Cortés et al. (2006); Davies et al. (1978); Hołyńska et al. (2006); Holt et al. (1979); Jackson et al. (1996); Kilbourn & Dunitz (1967); Macrae et al. (2008); Sheldrick (2008); Szafram et al. (1991).

Computing details top

Data collection: APEX2 (Bruker, 2010); cell refinement: APEX2 (Bruker, 2010); data reduction: SAINT (Bruker, 2010) and XPREP (Bruker, 2010); program(s) used to solve structure: SHELXL2013 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2013 (Sheldrick, 2008); molecular graphics: X-SEED (Barbour, 2001); software used to prepare material for publication: publCIF (Westrip, 2010).

Figures top
[Figure 1] Fig. 1. A depiction of reciprocal space, showing the 0kl plane and evidence for pseudotranslational symmetry.
[Figure 2] Fig. 2. (Top) The crystal structure of the title compound, showing molecules AC and a partial atom-labelling scheme. Displacement ellipsoids are drawn at the 50% probability level. (Bottom) The orientation and pseudotranslation of the nine symmetry-independent molecules. Dotted lines indicate hydrogen bonds. H atoms have been omitted for clarity.
[Figure 3] Fig. 3. A crystal packing diagram for the title compound, projected down the b axis. Dotted lines indicate hydrogen bonds.
[Figure 4] Fig. 4. The layer comprised of multiple unit cells, projected down the b axis, depicting the modes of pseudotranslation of the supercell molecular triads.
Aquahexa-µ-chlorido-µ4-oxido-tris(tetrahydrofuran-κO)tetracopper(II)–hexa-µ-chlorido-µ4-oxido-tetrakis(tetrahydrofuran-κO)tetracopper(II)–tetrahydrofuran (2/1/4) top
Crystal data top
[Cu4Cl6O(C4H8O)4][Cu4Cl6O(C4H8O)3(H2O)]2·4C4H8OF(000) = 15096
Mr = 2494.19Dx = 1.815 Mg m3
Monoclinic, P21/cCu Kα radiation, λ = 1.54178 Å
a = 27.9242 (4) ÅCell parameters from 8028 reflections
b = 31.1922 (5) Åθ = 2.7–69.2°
c = 32.2596 (5) ŵ = 8.28 mm1
β = 102.987 (1)°T = 100 K
V = 27379.9 (7) Å3Transparent prism, yellow
Z = 120.46 × 0.17 × 0.10 mm
Data collection top
Bruker APEXII CCD area-detector
diffractometer
49696 independent reflections
Radiation source: fine-focus sealed tube33378 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.119
Detector resolution: 8.3 pixels mm-1θmax = 68.0°, θmin = 2.0°
φ and ω scansh = 3333
Absorption correction: multi-scan
(SADABS; Bruker, 2010)
k = 3637
Tmin = 0.115, Tmax = 0.480l = 3838
386670 measured reflections
Refinement top
Refinement on F2157 restraints
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.041H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.089 w = 1/[σ2(Fo2) + (0.025P)2 + 42.3423P]
where P = (Fo2 + 2Fc2)/3
S = 1.01(Δ/σ)max = 0.003
49695 reflectionsΔρmax = 1.12 e Å3
2920 parametersΔρmin = 0.53 e Å3
Crystal data top
[Cu4Cl6O(C4H8O)4][Cu4Cl6O(C4H8O)3(H2O)]2·4C4H8OV = 27379.9 (7) Å3
Mr = 2494.19Z = 12
Monoclinic, P21/cCu Kα radiation
a = 27.9242 (4) ŵ = 8.28 mm1
b = 31.1922 (5) ÅT = 100 K
c = 32.2596 (5) Å0.46 × 0.17 × 0.10 mm
β = 102.987 (1)°
Data collection top
Bruker APEXII CCD area-detector
diffractometer
49696 independent reflections
Absorption correction: multi-scan
(SADABS; Bruker, 2010)
33378 reflections with I > 2σ(I)
Tmin = 0.115, Tmax = 0.480Rint = 0.119
386670 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.041157 restraints
wR(F2) = 0.089H atoms treated by a mixture of independent and constrained refinement
S = 1.01 w = 1/[σ2(Fo2) + (0.025P)2 + 42.3423P]
where P = (Fo2 + 2Fc2)/3
49695 reflectionsΔρmax = 1.12 e Å3
2920 parametersΔρmin = 0.53 e Å3
Special details top

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

Refinement. Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement.

Item _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences.

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.

Reflection 0 2 0 was obscured by the beam stop and omitted from the refjection list.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Cu1A0.47713 (2)0.16567 (2)0.40557 (2)0.01933 (15)
Cu2A0.51732 (2)0.08231 (2)0.35825 (2)0.01844 (15)
Cu3A0.41346 (2)0.11610 (2)0.35551 (2)0.02136 (15)
Cu4A0.43321 (2)0.07827 (2)0.43810 (2)0.01863 (15)
Cl1A0.56000 (4)0.14219 (4)0.37759 (4)0.0260 (3)
Cl2A0.42034 (4)0.19105 (4)0.36649 (4)0.0249 (3)
Cl3A0.44656 (5)0.14242 (4)0.47777 (4)0.0265 (3)
Cl4A0.47263 (4)0.07838 (4)0.30283 (4)0.0249 (3)
Cl5A0.35901 (4)0.08068 (4)0.41311 (4)0.0231 (2)
Cl6A0.49808 (4)0.02825 (4)0.41344 (4)0.0223 (2)
O1A0.49686 (12)0.22358 (10)0.41785 (10)0.0228 (7)
O2A0.57564 (11)0.05269 (10)0.32668 (10)0.0200 (7)
O3A0.36725 (13)0.12296 (12)0.31875 (12)0.0380 (10)
O4A0.40840 (11)0.04397 (10)0.48893 (10)0.0206 (7)
O5A0.46042 (10)0.11043 (9)0.38916 (10)0.0174 (7)
C1A0.5383 (2)0.23137 (18)0.4370 (2)0.0401 (15)
H1A0.53500.21460.46350.048*
H1B0.56950.22330.41720.048*
C2A0.5375 (2)0.27852 (18)0.4463 (2)0.0505 (17)
H2A0.56870.29200.43140.061*
H2B0.53310.28350.47720.061*
C3A0.4954 (2)0.29700 (17)0.4309 (2)0.0401 (15)
H3A0.47860.31960.45040.048*
H3B0.50660.30930.40200.048*
C4A0.46206 (19)0.25873 (16)0.43045 (19)0.0357 (14)
H4A0.44130.26280.40960.043*
H4B0.44070.25360.45900.043*
C5A0.57031 (17)0.01094 (15)0.30740 (16)0.0241 (11)
H5A0.54940.00850.32810.029*
H5B0.55580.01410.28220.029*
C6A0.62259 (17)0.00548 (15)0.29479 (16)0.0235 (11)
H6A0.62350.03710.29180.028*
H6B0.64060.00770.26790.028*
C7A0.64343 (19)0.00881 (16)0.33218 (16)0.0276 (12)
H7A0.63360.01110.35650.033*
H7B0.67980.01040.32410.033*
C8A0.62095 (17)0.05300 (16)0.34297 (17)0.0251 (11)
H8A0.64370.07570.32900.030*
H8B0.61330.05790.37410.030*
C9A0.3783 (2)0.15222 (18)0.28251 (18)0.0369 (13)
H9A0.38170.18200.29210.044*
H9B0.40920.14380.26240.044*
C10A0.3346 (2)0.14833 (19)0.26160 (19)0.0418 (14)
H10A0.34620.14420.23050.050*
H10B0.31430.17460.26660.050*
C11A0.3049 (4)0.1098 (4)0.2815 (3)0.061 (3)0.75
H11A0.31360.08370.26400.073*0.75
H11B0.26920.11510.28610.073*0.75
C12A0.3210 (4)0.1066 (4)0.3232 (3)0.061 (3)0.75
H12A0.32060.07620.33210.073*0.75
H12B0.29780.12270.34550.073*0.75
C13A0.44246 (17)0.03960 (16)0.51722 (15)0.0238 (11)
H13A0.45160.00920.51960.029*
H13B0.47270.05650.50640.029*
C14A0.41506 (17)0.05647 (17)0.55947 (16)0.0278 (12)
H14A0.42660.04280.58320.033*
H14B0.41860.08800.56120.033*
C15A0.36186 (18)0.04379 (17)0.56003 (16)0.0281 (12)
H15A0.33820.06160.58030.034*
H15B0.35580.01320.56750.034*
C16A0.35889 (17)0.05257 (17)0.51426 (16)0.0264 (12)
H16A0.34940.08270.51080.032*
H16B0.33460.03340.50560.032*
C90A0.3022 (11)0.1174 (11)0.2921 (11)0.061 (3)0.25
H90A0.27920.13360.31450.073*0.25
H90B0.28270.09960.27650.073*0.25
C91A0.3350 (11)0.0887 (11)0.3124 (11)0.061 (3)0.25
H91A0.35200.06630.29270.073*0.25
H91B0.31720.07560.33940.073*0.25
Cu1B0.08108 (2)0.10705 (2)0.23211 (2)0.01813 (15)
Cu2B0.18697 (2)0.14191 (2)0.21253 (2)0.01723 (14)
Cu3B0.16433 (2)0.05369 (2)0.25556 (2)0.01724 (14)
Cu4B0.12835 (2)0.13624 (2)0.30553 (2)0.01708 (14)
Cl1B0.12125 (4)0.15452 (4)0.17650 (4)0.0199 (2)
Cl2B0.09419 (4)0.03116 (3)0.23119 (4)0.0213 (2)
Cl3B0.04659 (4)0.14406 (4)0.29877 (4)0.0249 (3)
Cl4B0.23392 (4)0.07739 (4)0.20083 (4)0.0222 (2)
Cl5B0.16456 (4)0.07224 (3)0.32742 (4)0.0219 (2)
Cl6B0.19376 (4)0.18452 (4)0.27304 (4)0.0228 (2)
O1B0.02124 (12)0.10352 (11)0.21243 (10)0.0214 (7)
H25B0.0004 (15)0.0893 (14)0.2301 (13)0.026*
H26B0.0231 (19)0.0930 (15)0.1880 (9)0.026*
O2B0.23331 (11)0.17592 (10)0.17065 (10)0.0213 (7)
O3B0.18939 (12)0.00384 (9)0.26151 (11)0.0220 (7)
O4B0.11783 (11)0.16269 (10)0.36164 (10)0.0196 (7)
O5B0.14000 (10)0.10968 (9)0.25149 (9)0.0158 (7)
O6B0.04493 (13)0.05988 (14)0.26682 (12)0.0424 (11)
O7B0.02646 (12)0.07119 (12)0.13542 (11)0.0300 (8)
C1B0.03400 (19)0.04484 (18)0.30589 (16)0.0321 (13)
H1C0.00300.02820.30000.039*
H1D0.03050.06930.32450.039*
C2B0.07640 (19)0.01694 (19)0.32686 (18)0.0356 (13)
H2C0.08390.02050.35820.043*
H2D0.06940.01360.31980.043*
C3B0.11793 (19)0.03297 (19)0.30849 (19)0.0390 (14)
H3C0.14180.00980.30740.047*
H3D0.13530.05700.32550.047*
C4B0.09323 (19)0.0476 (2)0.26446 (19)0.0408 (15)
H4C0.11110.07220.25570.049*
H4D0.09220.02410.24370.049*
C5B0.24330 (18)0.16355 (17)0.12597 (15)0.0259 (11)
H5C0.25870.13480.12170.031*
H5D0.21270.16330.11530.031*
C6B0.27835 (19)0.19790 (18)0.10398 (17)0.0337 (13)
H6C0.30190.18600.07900.040*
H6D0.26020.22190.09460.040*
C7B0.3051 (2)0.21272 (19)0.13852 (19)0.0427 (15)
H7C0.30130.24400.14320.051*
H7D0.34050.20580.13020.051*
C8B0.28073 (19)0.1884 (2)0.17803 (18)0.0385 (14)
H8C0.27670.20690.20350.046*
H8D0.30030.16290.18200.046*
C9B0.17454 (18)0.04262 (14)0.24263 (16)0.0240 (11)
H9C0.13930.04890.25420.029*
H9D0.18040.03990.21130.029*
C10B0.20663 (18)0.07698 (15)0.25498 (16)0.0239 (11)
H10C0.19280.08760.28410.029*
H10D0.21080.10140.23490.029*
C11B0.25483 (18)0.05375 (15)0.25248 (16)0.0250 (11)
H11C0.27520.06850.26960.030*
H11D0.27380.05130.22270.030*
C12B0.23791 (18)0.01019 (15)0.27102 (17)0.0274 (12)
H12C0.26100.01250.25760.033*
H12D0.23550.00980.30210.033*
C13B0.15933 (17)0.16553 (15)0.38291 (15)0.0218 (11)
H13C0.15490.14510.40700.026*
H13D0.19070.15900.36270.026*
C14B0.15902 (18)0.21107 (15)0.39854 (17)0.0266 (12)
H14C0.17240.21300.42440.032*
H14D0.17820.23020.37640.032*
C15B0.10456 (19)0.22217 (16)0.40821 (16)0.0297 (12)
H15C0.09930.25360.40950.036*
H15D0.08680.20910.43530.036*
C16B0.08898 (19)0.20265 (16)0.37047 (16)0.0270 (12)
H16C0.09660.22220.34570.032*
H16D0.05330.19640.37740.032*
C17B0.02187 (19)0.05688 (18)0.13170 (17)0.0313 (12)
H17C0.02240.02530.12870.038*
H17D0.04700.06520.15730.038*
C18B0.03201 (19)0.07827 (19)0.09259 (17)0.0374 (14)
H18C0.06680.08730.09720.045*
H18D0.02410.05900.06760.045*
C19B0.0017 (3)0.1163 (3)0.0868 (3)0.0266 (18)0.6
H19C0.01410.14100.10390.032*0.6
H19D0.01100.12500.05650.032*0.6
C20B0.04494 (19)0.10140 (19)0.10177 (17)0.0371 (14)
H20C0.06140.12570.11260.045*
H20D0.06880.08740.07840.045*
C90B0.0144 (4)0.0992 (5)0.0710 (4)0.0266 (18)0.4
H90C0.00790.12830.06150.032*0.4
H90D0.03100.08230.04590.032*0.4
Cu1C0.20229 (2)0.14986 (2)0.17677 (2)0.01706 (14)
Cu2C0.22049 (2)0.06238 (2)0.22375 (2)0.01604 (14)
Cu3C0.30576 (2)0.11129 (2)0.19973 (2)0.01873 (15)
Cu4C0.25890 (2)0.14695 (2)0.27050 (2)0.01588 (14)
Cl1C0.15048 (4)0.08657 (4)0.17345 (4)0.0235 (3)
Cl2C0.26632 (4)0.15075 (4)0.13806 (4)0.0210 (2)
Cl3C0.20444 (4)0.19918 (3)0.23428 (4)0.0226 (2)
Cl4C0.28732 (4)0.03575 (3)0.19547 (4)0.0214 (2)
Cl5C0.34292 (4)0.14668 (4)0.26365 (4)0.0242 (3)
Cl6C0.23756 (4)0.07997 (3)0.29838 (3)0.0195 (2)
O1C0.15707 (12)0.18431 (11)0.13689 (11)0.0225 (7)
H25C0.1512 (19)0.1738 (15)0.1128 (9)0.027*
H26C0.1284 (9)0.1855 (16)0.1400 (16)0.027*
O2C0.19587 (11)0.00514 (9)0.23225 (10)0.0198 (7)
O3C0.36789 (12)0.10155 (11)0.18283 (11)0.0286 (8)
O4C0.27235 (11)0.17823 (9)0.32457 (10)0.0193 (7)
O5C0.24639 (10)0.11744 (9)0.21750 (9)0.0143 (6)
O6C0.13868 (12)0.16167 (11)0.05668 (10)0.0250 (8)
O7C0.07032 (13)0.18671 (12)0.15788 (12)0.0377 (9)
C1C0.17487 (18)0.17493 (16)0.03388 (16)0.0262 (11)
H1E0.19760.15110.03180.031*
H1F0.19420.19940.04840.031*
C2C0.1463 (2)0.1879 (2)0.00981 (19)0.0465 (16)
H2E0.16390.21010.02250.056*
H2F0.13950.16300.02920.056*
C3C0.1001 (3)0.2053 (3)0.0001 (3)0.042 (3)0.75
H3E0.07280.20480.02560.051*0.75
H3F0.10490.23500.01080.051*0.75
C4C0.09047 (19)0.17514 (19)0.03362 (17)0.0355 (13)
H4E0.07270.19000.05280.043*
H4F0.07080.15020.02050.043*
C5C0.16664 (17)0.01918 (14)0.19645 (15)0.0209 (10)
H5E0.18230.01890.17180.025*
H5F0.13300.00730.18750.025*
C6C0.16572 (18)0.06404 (15)0.21427 (16)0.0250 (11)
H6E0.15830.08570.19130.030*
H6F0.14140.06650.23230.030*
C7C0.21813 (18)0.06872 (15)0.24056 (16)0.0248 (11)
H7E0.22020.09110.26270.030*
H7F0.24110.07600.22230.030*
C8C0.22926 (17)0.02467 (14)0.26043 (15)0.0223 (11)
H8E0.22310.02410.28950.027*
H8F0.26400.01680.26210.027*
C9C0.30307 (17)0.15954 (15)0.36257 (14)0.0205 (10)
H9E0.33210.14530.35600.025*
H9F0.28440.13830.37550.025*
C10C0.31825 (18)0.19707 (15)0.39190 (15)0.0243 (11)
H10E0.34930.19110.41280.029*
H10F0.29240.20450.40730.029*
C11C0.32491 (18)0.23258 (15)0.36143 (16)0.0264 (12)
H11E0.35670.22990.35300.032*
H11F0.32290.26120.37410.032*
C12C0.2819 (2)0.22474 (15)0.32397 (16)0.0281 (12)
H12E0.25270.24120.32730.034*
H12F0.29040.23320.29690.034*
C13C0.40638 (17)0.07665 (17)0.21108 (17)0.0281 (12)
H13E0.39810.04570.20960.034*
H13F0.41080.08640.24090.034*
C14C0.45241 (18)0.08477 (18)0.19489 (18)0.0329 (13)
H14E0.47410.10560.21330.039*
H14F0.47090.05780.19410.039*
C15C0.4346 (2)0.1024 (2)0.15132 (19)0.0422 (15)
H15E0.42750.07910.13000.051*
H15F0.45910.12200.14380.051*
C16C0.3885 (2)0.12596 (18)0.15369 (18)0.0345 (13)
H16E0.39610.15550.16430.041*
H16F0.36560.12720.12540.041*
C17C0.0391 (2)0.2219 (2)0.1462 (2)0.0521 (18)
H17E0.01500.21610.11930.063*
H17F0.05820.24780.14250.063*
C18C0.0134 (3)0.2282 (3)0.1823 (3)0.092 (3)
H18E0.00740.25900.18660.110*
H18F0.01830.21270.17680.110*
C19C0.0484 (5)0.2100 (4)0.2192 (3)0.072 (5)0.75
H19E0.03150.20040.24140.087*0.75
H19F0.07420.23110.23170.087*0.75
C20C0.0697 (2)0.17298 (19)0.20030 (18)0.0389 (14)
H20E0.10330.16650.21670.047*
H20F0.04900.14710.19970.047*
C90C0.0937 (7)0.1941 (13)0.0084 (8)0.042 (3)0.25
H90E0.07170.17890.03220.051*0.25
H90F0.08490.22490.00980.051*0.25
C91C0.036 (2)0.2005 (16)0.2183 (8)0.072 (5)0.25
H91E0.01100.18310.22790.087*0.25
H91F0.05450.21760.24250.087*0.25
Cu1D0.53360 (2)0.18176 (2)0.08251 (2)0.01961 (15)
Cu2D0.49570 (2)0.09630 (2)0.03852 (2)0.01932 (15)
Cu3D0.59888 (2)0.13048 (2)0.03435 (2)0.02077 (15)
Cu4D0.58123 (2)0.09694 (2)0.11884 (2)0.01929 (15)
Cl1D0.45209 (4)0.15956 (4)0.04904 (4)0.0255 (3)
Cl2D0.58974 (4)0.20677 (4)0.04192 (4)0.0244 (3)
Cl3D0.56402 (4)0.15942 (4)0.15501 (4)0.0262 (3)
Cl4D0.54095 (4)0.09118 (4)0.01775 (4)0.0226 (2)
Cl5D0.65242 (4)0.09275 (4)0.09015 (4)0.0233 (2)
Cl6D0.51839 (4)0.04320 (4)0.09343 (4)0.0229 (2)
O1D0.51331 (12)0.23890 (10)0.09653 (11)0.0243 (8)
O2D0.43682 (11)0.06652 (10)0.00726 (10)0.0217 (7)
O3D0.64831 (12)0.13517 (11)0.00004 (11)0.0267 (8)
O4D0.61108 (11)0.06668 (10)0.17160 (10)0.0210 (7)
O5D0.55189 (10)0.12627 (9)0.06826 (10)0.0176 (7)
C1D0.4838 (2)0.24186 (17)0.12890 (19)0.0356 (14)
H1G0.50540.24810.15710.043*
H1H0.46670.21440.13080.043*
C2D0.4473 (3)0.2771 (3)0.1162 (3)0.037 (2)0.6
H2G0.44600.29570.14080.045*0.6
H2H0.41410.26540.10440.045*0.6
C3D0.4665 (2)0.30226 (17)0.0819 (2)0.0471 (17)
H3G0.43910.31530.06080.057*
H3H0.48980.32500.09490.057*
C4D0.4919 (2)0.26788 (16)0.06174 (18)0.0370 (14)
H4G0.46810.25250.03930.044*
H4H0.51780.28050.04900.044*
C5D0.43992 (18)0.02435 (15)0.01224 (17)0.0264 (12)
H5G0.45830.00370.00880.032*
H5H0.45620.02650.03640.032*
C6D0.38645 (17)0.01089 (16)0.02732 (17)0.0273 (12)
H6G0.37140.02380.05520.033*
H6H0.38330.02070.02950.033*
C7D0.36329 (19)0.02819 (17)0.00726 (17)0.0323 (13)
H7G0.36860.00840.03190.039*
H7H0.32750.03270.00350.039*
C8D0.38952 (17)0.07047 (16)0.01941 (17)0.0283 (12)
H8G0.37020.09450.00400.034*
H8H0.39450.07560.05040.034*
C9D0.6380 (2)0.1611 (2)0.0385 (2)0.0462 (16)
H9G0.63740.19200.03150.055*
H9H0.60610.15310.05710.055*
C10D0.6802 (2)0.1512 (2)0.0598 (2)0.0457 (16)
H10G0.66750.14570.09060.055*
H10H0.70340.17560.05650.055*
C11D0.7054 (2)0.1120 (2)0.0383 (2)0.0509 (17)
H11G0.70910.09000.05950.061*
H11H0.73830.11920.02080.061*
C12D0.6724 (3)0.0962 (2)0.0109 (2)0.0286 (18)0.7
H12G0.64790.07560.02650.034*0.7
H12H0.69160.08210.01510.034*0.7
C13D0.57863 (18)0.05903 (17)0.20083 (17)0.0296 (12)
H13G0.54550.07100.18930.035*
H13H0.59230.07210.22890.035*
C14D0.57646 (18)0.01080 (17)0.20438 (18)0.0321 (13)
H14G0.55170.00160.18060.038*
H14H0.56880.00200.23170.038*
C15D0.62862 (19)0.00244 (17)0.20216 (18)0.0319 (13)
H15G0.65200.00170.22990.038*
H15H0.62980.03270.19330.038*
C16D0.63955 (17)0.02767 (15)0.16885 (17)0.0247 (11)
H16G0.67510.03430.17460.030*
H16H0.62950.01470.14020.030*
C90D0.6907 (6)0.1089 (6)0.0022 (5)0.0286 (18)0.3
H90G0.68300.07880.00780.034*0.3
H90H0.71780.11880.02560.034*0.3
C91D0.4687 (6)0.2879 (4)0.1254 (4)0.037 (2)0.4
H91G0.43610.29120.13230.045*0.4
H91H0.49270.30550.14570.045*0.4
Cu1E0.92629 (2)0.13115 (2)0.09928 (2)0.02059 (15)
Cu2E0.81738 (2)0.16202 (2)0.11790 (2)0.01844 (15)
Cu3E0.84380 (2)0.07135 (2)0.08314 (2)0.01928 (15)
Cu4E0.87609 (2)0.14930 (2)0.02544 (2)0.01782 (14)
Cl1E0.87989 (4)0.17525 (4)0.15641 (4)0.0221 (2)
Cl2E0.91774 (4)0.05515 (4)0.10656 (4)0.0267 (3)
Cl3E0.95724 (4)0.16583 (4)0.03234 (4)0.0243 (3)
Cl4E0.77022 (4)0.09699 (3)0.12898 (4)0.0211 (2)
Cl5E0.85236 (5)0.07875 (4)0.00719 (4)0.0256 (3)
Cl6E0.80880 (4)0.19705 (3)0.05347 (4)0.0210 (2)
O1E0.98955 (13)0.13493 (12)0.11414 (11)0.0272 (8)
H25E1.0104 (8)0.1221 (17)0.0939 (17)0.033*
H26E0.989 (2)0.1195 (14)0.1356 (11)0.033*
O2E0.76794 (11)0.19693 (10)0.15607 (10)0.0218 (7)
O3E0.82162 (11)0.01241 (10)0.08625 (11)0.0239 (8)
O4E0.88664 (11)0.17161 (10)0.03241 (10)0.0196 (7)
O5E0.86592 (11)0.12858 (9)0.08186 (9)0.0168 (7)
O6E1.05555 (12)0.09332 (11)0.05579 (11)0.0321 (9)
C1E1.0400 (2)0.06847 (17)0.02315 (16)0.0354 (13)
H1I1.00670.07700.02060.042*
H1J1.06310.07230.00480.042*
C2E1.04051 (19)0.02280 (17)0.03808 (18)0.0359 (13)
H2I1.00860.01510.05700.043*
H2J1.04740.00280.01370.043*
C3E1.0814 (2)0.02173 (17)0.06196 (19)0.0424 (15)
H3I1.07030.00710.08970.051*
H3J1.11050.00650.04520.051*
C4E1.09345 (19)0.06839 (17)0.06830 (18)0.0385 (14)
H4I1.12610.07580.05050.046*
H4J1.09370.07390.09850.046*
C5E0.7594 (2)0.1900 (2)0.20185 (18)0.0494 (17)
H5I0.74960.16000.20920.059*
H5J0.78930.19670.21230.059*
C6E0.71790 (19)0.22076 (17)0.22075 (17)0.0324 (13)
H6I0.69370.20670.24390.039*
H6J0.73090.24660.23220.039*
C7E0.6942 (2)0.2326 (2)0.18375 (18)0.0418 (15)
H7I0.69930.26330.17630.050*
H7J0.65840.22660.19100.050*
C8E0.7199 (2)0.20470 (19)0.14805 (18)0.0368 (14)
H8I0.72270.21930.12040.044*
H8J0.70190.17740.14770.044*
C9E0.85582 (19)0.02260 (15)0.07101 (18)0.0294 (12)
H9I0.88400.01230.04890.035*
H9J0.86840.03500.09470.035*
C10E0.8265 (2)0.05550 (18)0.0528 (2)0.0417 (15)
H10I0.82990.05100.02190.050*
H10J0.83730.08500.05760.050*
C11E0.77387 (19)0.04764 (16)0.07726 (18)0.0322 (13)
H11I0.76720.06170.10550.039*
H11J0.74980.05800.06120.039*
C12E0.77274 (18)0.00075 (16)0.08127 (18)0.0296 (12)
H12I0.74740.00990.10630.036*
H12J0.76570.01420.05550.036*
C13E0.84555 (18)0.17107 (16)0.05370 (16)0.0243 (11)
H13I0.85170.15040.07760.029*
H13J0.81460.16310.03350.029*
C14E0.8428 (2)0.21629 (16)0.06980 (18)0.0324 (13)
H14I0.82170.23450.04800.039*
H14J0.82980.21670.09600.039*
C15E0.8956 (2)0.23103 (17)0.07880 (17)0.0317 (13)
H15I0.91460.21920.10600.038*
H15J0.89790.26270.07960.038*
C16E0.91327 (18)0.21285 (16)0.04133 (16)0.0253 (11)
H16I0.90490.23230.01650.030*
H16J0.94930.20820.04870.030*
O7E0.9956 (5)0.1051 (3)0.1887 (3)0.051 (2)0.75
C17E1.0159 (4)0.0636 (3)0.1954 (2)0.051 (2)0.75
H17I0.99700.04020.18580.061*0.75
H17J1.05070.06150.18000.061*0.75
C18E1.0114 (4)0.0614 (3)0.2428 (3)0.073 (3)0.75
H18I1.01010.03130.25270.087*0.75
H18J1.03910.07620.25110.087*0.75
C19E0.9631 (5)0.0843 (3)0.2601 (3)0.062 (2)0.75
H19I0.96310.09810.28770.074*0.75
H19J0.93510.06410.26390.074*0.75
C20E0.9605 (3)0.1171 (3)0.2267 (3)0.040 (2)0.75
H20I0.96840.14590.23620.048*0.75
H20J0.92700.11790.22120.048*0.75
O90E1.0034 (17)0.1078 (8)0.1880 (10)0.051 (2)0.25
C90E0.9730 (13)0.1148 (7)0.2295 (10)0.040 (2)0.25
H90I0.98930.13490.24570.048*0.25
H90J0.94120.12740.22710.048*0.25
C91E0.9648 (15)0.0729 (9)0.2516 (8)0.062 (2)0.25
H91I0.98570.07020.27250.074*0.25
H91J0.93000.06970.26660.074*0.25
C92E0.9788 (11)0.0398 (6)0.2168 (8)0.073 (3)0.25
H92I0.99430.01450.22700.087*0.25
H92J0.94960.03030.20650.087*0.25
C93E1.0150 (13)0.0632 (9)0.1822 (8)0.051 (2)0.25
H93I1.01160.05360.15370.061*0.25
H93J1.04910.05770.18480.061*0.25
Cu1F1.20946 (2)0.16403 (2)0.14958 (2)0.01772 (14)
Cu2F1.22168 (2)0.07615 (2)0.10288 (2)0.01739 (14)
Cu3F1.31060 (2)0.12033 (2)0.12604 (2)0.01975 (15)
Cu4F1.26462 (2)0.15855 (2)0.05591 (2)0.01716 (14)
Cl1F1.15383 (4)0.10320 (4)0.15463 (4)0.0220 (2)
Cl2F1.27446 (4)0.16138 (4)0.18772 (3)0.0193 (2)
Cl3F1.21525 (4)0.21402 (4)0.09291 (4)0.0240 (3)
Cl4F1.28980 (4)0.04573 (4)0.12703 (4)0.0245 (3)
Cl5F1.34890 (4)0.15943 (4)0.06415 (4)0.0260 (3)
Cl6F1.23904 (4)0.09385 (3)0.02826 (4)0.0217 (2)
O1F1.16755 (12)0.20156 (11)0.18884 (11)0.0236 (8)
H25F1.1573 (18)0.1953 (16)0.2144 (8)0.028*
H26F1.1422 (12)0.2060 (16)0.1796 (16)0.028*
O2F1.19323 (11)0.02045 (9)0.09423 (10)0.0201 (7)
O3F1.37216 (12)0.10672 (11)0.14337 (11)0.0203 (10)0.9
O4F1.27921 (12)0.18843 (9)0.00136 (10)0.0209 (7)
O5F1.25112 (10)0.12959 (9)0.10900 (9)0.0147 (6)
O6F1.13173 (18)0.18100 (17)0.26883 (13)0.0684 (15)
O7F1.08845 (13)0.22693 (12)0.16254 (12)0.0346 (9)
O90F1.3776 (11)0.1187 (9)0.1313 (9)0.0203 (10)0.1
C1F1.1590 (3)0.1925 (2)0.29932 (18)0.0535 (19)
H1K1.19390.18410.28930.064*
H1L1.15740.22380.30430.064*
C2F1.1362 (2)0.1690 (3)0.3393 (2)0.042 (2)0.8
H2K1.13390.18770.36440.051*0.8
H2L1.15570.14330.34270.051*0.8
C3F1.0869 (2)0.1568 (2)0.3341 (2)0.0584 (19)
H3K1.07610.12950.34890.070*
H3L1.06250.17940.34520.070*
C4F1.0938 (2)0.1521 (2)0.2875 (2)0.0554 (19)
H4K1.06300.15910.27860.067*
H4L1.10320.12230.27870.067*
C5F1.16854 (19)0.00507 (15)0.13126 (16)0.0255 (11)
H5K1.18790.00510.15350.031*
H5L1.13540.00640.14360.031*
C6F1.16544 (18)0.04913 (15)0.11402 (17)0.0267 (12)
H6K1.16240.07110.13660.032*
H6L1.13740.05180.10010.032*
C7F1.21475 (18)0.05296 (15)0.08159 (17)0.0262 (11)
H7K1.21320.07510.05990.031*
H7L1.24170.06010.09580.031*
C8F1.22160 (19)0.00859 (15)0.06191 (16)0.0269 (12)
H8K1.20910.00760.03550.032*
H8L1.25680.00050.05500.032*
C9F1.31095 (18)0.16849 (15)0.03590 (15)0.0231 (11)
H9K1.33780.15220.02770.028*
H9L1.29190.14880.05010.028*
C10F1.3310 (2)0.20533 (16)0.06449 (16)0.0301 (12)
H10K1.36350.19820.08280.036*
H10L1.30830.21350.08270.036*
C11F1.3352 (2)0.24069 (16)0.03355 (17)0.0332 (13)
H11K1.36500.23710.02200.040*
H11L1.33600.26930.04710.040*
C12F1.2889 (2)0.23471 (14)0.00082 (17)0.0293 (12)
H12K1.26120.25100.00600.035*
H12L1.29390.24450.02870.035*
C13F1.40994 (18)0.08372 (17)0.11267 (17)0.0300 (12)
H13K1.40210.05280.11300.036*
H13L1.41190.09490.08360.036*
C14F1.45735 (19)0.09074 (18)0.12555 (18)0.0355 (13)
H14K1.47330.06300.12890.043*
H14L1.48000.10810.10400.043*
C15F1.44405 (18)0.11428 (18)0.16738 (17)0.0305 (12)
H15K1.43830.09410.19170.037*
H15L1.47010.13480.17030.037*
C16F1.39731 (18)0.13736 (17)0.16453 (18)0.0335 (13)
H16K1.40460.16410.14770.040*
H16L1.37750.14450.19320.040*
C17F1.0434 (2)0.21127 (19)0.18874 (18)0.0393 (14)
H17K1.04250.17950.18820.047*
H17L1.03980.22090.21850.047*
C18F1.00292 (19)0.22990 (19)0.16983 (18)0.0374 (14)
H18K0.97560.20920.17170.045*
H18L0.98990.25670.18450.045*
C19F1.0288 (2)0.23858 (19)0.12315 (19)0.0401 (14)
H19K1.02800.26950.11640.048*
H19L1.01300.22230.10350.048*
C20F1.0809 (2)0.2236 (2)0.11984 (18)0.0393 (14)
H20K1.10440.24190.10000.047*
H20L1.08500.19350.10960.047*
C90F1.1264 (8)0.1869 (9)0.3421 (6)0.042 (2)0.2
H90K1.14440.17420.36220.051*0.2
H90L1.11210.21470.35370.051*0.2
Cu1G1.52994 (2)0.19386 (2)0.23947 (2)0.02050 (15)
Cu2G1.49492 (2)0.10843 (2)0.28530 (2)0.01986 (15)
Cu3G1.59326 (2)0.14977 (2)0.29310 (2)0.02139 (15)
Cu4G1.58412 (2)0.11058 (2)0.20790 (2)0.01949 (15)
Cl1G1.44851 (4)0.16883 (4)0.27159 (4)0.0250 (3)
Cl2G1.58332 (4)0.22417 (4)0.27949 (4)0.0267 (3)
Cl3G1.56686 (4)0.17081 (4)0.16790 (4)0.0254 (3)
Cl4G1.53727 (4)0.10647 (4)0.34320 (4)0.0237 (2)
Cl5G1.65329 (4)0.11279 (4)0.23978 (4)0.0233 (2)
Cl6G1.52341 (4)0.05480 (4)0.23189 (4)0.0223 (2)
O1G1.50685 (11)0.24794 (10)0.22185 (11)0.0235 (8)
O2G1.43758 (11)0.07640 (10)0.31554 (10)0.0228 (7)
O3G1.63611 (12)0.16182 (11)0.33203 (11)0.0266 (8)
O4G1.61571 (11)0.07934 (10)0.15652 (10)0.0202 (7)
O5G1.55019 (10)0.14033 (9)0.25658 (10)0.0183 (7)
C1G1.47433 (17)0.24664 (15)0.19171 (16)0.0242 (11)
H1M1.49250.25480.16280.029*
H1N1.46050.21760.19060.029*
C2G1.43420 (18)0.27850 (16)0.20849 (17)0.0285 (12)
H2M1.42280.29270.18500.034*
H2N1.40580.26460.22770.034*
C3G1.4594 (2)0.31034 (16)0.23262 (19)0.0343 (13)
H3M1.43510.32650.25400.041*
H3N1.48020.33080.21300.041*
C4G1.48988 (19)0.28114 (15)0.25350 (18)0.0309 (13)
H4M1.46980.26870.28000.037*
H4N1.51800.29680.26030.037*
C5G1.44221 (18)0.03622 (16)0.33724 (19)0.0330 (13)
H5M1.46100.01490.31730.040*
H5N1.45880.04070.36100.040*
C6G1.3882 (4)0.0214 (4)0.3541 (3)0.033 (2)0.7
H6M1.37270.03600.38100.039*0.7
H6N1.38610.01010.35840.039*0.7
C7G1.3657 (3)0.0351 (3)0.3184 (3)0.039 (2)0.7
H7M1.37170.01340.29530.047*0.7
H7N1.32970.03910.32850.047*0.7
C8G1.39045 (18)0.07700 (17)0.30290 (18)0.0309 (13)
H8M1.37020.10150.31620.037*
H8N1.39560.07940.27160.037*
C9G1.6149 (2)0.1872 (2)0.37022 (18)0.0402 (14)
H9M1.61640.21820.36350.048*
H9N1.58020.17910.38170.048*
C10G1.6462 (2)0.1767 (2)0.40225 (19)0.0469 (17)
H10M1.62710.15990.42640.056*
H10N1.65820.20330.41330.056*
C11G1.6886 (2)0.1506 (2)0.3771 (2)0.0513 (18)
H11M1.70020.12940.39540.062*
H11N1.71650.16930.36370.062*
C12G1.6669 (2)0.12880 (18)0.34396 (19)0.0369 (14)
H12M1.64720.10350.35590.044*
H12N1.69280.11970.31930.044*
C13G1.58331 (18)0.06894 (17)0.12771 (16)0.0287 (12)
H13M1.54920.07840.14000.034*
H13N1.59500.08300.09970.034*
C14G1.58590 (19)0.02102 (17)0.12328 (19)0.0347 (13)
H14M1.56260.00680.14690.042*
H14N1.57910.01160.09590.042*
C15G1.63931 (18)0.01194 (17)0.12514 (17)0.0289 (12)
H15M1.66230.01900.09790.035*
H15N1.64390.01840.13240.035*
C16G1.64603 (17)0.04194 (15)0.16044 (16)0.0230 (11)
H16M1.68100.05020.15670.028*
H16N1.63480.02820.18860.028*
C90G1.3942 (11)0.0133 (10)0.3363 (8)0.033 (2)0.3
H90M1.38390.00600.36100.039*0.3
H90N1.39700.00330.30970.039*0.3
C91G1.3600 (9)0.0499 (8)0.3382 (7)0.039 (2)0.3
H91M1.32830.04110.33190.047*0.3
H91N1.35390.06470.36610.047*0.3
Cu1H1.91222 (2)0.11066 (2)0.43646 (2)0.01858 (15)
Cu2H1.80650 (2)0.14604 (2)0.45420 (2)0.01795 (15)
Cu3H1.83091 (2)0.05892 (2)0.40853 (2)0.01653 (14)
Cu4H1.86805 (2)0.14258 (2)0.36206 (2)0.01868 (15)
Cl1H1.87102 (4)0.15865 (4)0.49137 (4)0.0209 (2)
Cl2H1.89812 (4)0.03516 (3)0.43610 (4)0.0203 (2)
Cl3H1.94987 (4)0.14725 (4)0.36981 (4)0.0273 (3)
Cl4H1.75909 (4)0.08201 (4)0.46151 (4)0.0223 (2)
Cl5H1.83310 (4)0.07973 (4)0.33702 (4)0.0230 (2)
Cl6H1.80364 (4)0.19144 (3)0.39492 (4)0.0221 (2)
O1H1.97160 (12)0.10544 (11)0.45731 (11)0.0233 (7)
H25H1.9941 (14)0.0934 (15)0.4398 (13)0.028*
H26H1.9681 (19)0.0918 (15)0.4800 (10)0.028*
O2H1.75775 (11)0.17838 (10)0.49566 (10)0.0233 (7)
O3H1.80600 (11)0.00197 (9)0.39996 (10)0.0188 (7)
O4H1.88013 (12)0.17128 (10)0.30655 (10)0.0235 (7)
O5H1.85473 (10)0.11468 (9)0.41544 (9)0.0156 (7)
O6H2.03953 (13)0.06371 (14)0.40237 (12)0.0439 (11)
O7H1.96812 (13)0.06426 (12)0.53081 (11)0.0338 (9)
C1H2.02788 (19)0.04423 (19)0.36514 (17)0.0355 (14)
H1O1.99790.02640.37330.043*
H1P2.02230.06660.34490.043*
C2H2.0710 (2)0.0171 (2)0.34536 (19)0.0421 (15)
H2O2.07910.02040.31400.051*
H2P2.06430.01350.35240.051*
C3H2.1121 (2)0.0331 (2)0.3639 (2)0.0486 (17)
H3O2.13060.05600.34600.058*
H3P2.13500.00950.36650.058*
C4H2.0875 (2)0.0498 (2)0.4062 (2)0.0472 (17)
H4O2.10630.07410.41440.057*
H4P2.08470.02710.42810.057*
C5H1.7445 (2)0.16391 (19)0.53951 (17)0.0373 (14)
H5O1.72900.13520.54160.045*
H5P1.77370.16260.55210.045*
C6H1.7088 (2)0.1972 (2)0.56126 (19)0.0444 (16)
H6O1.68670.18550.58720.053*
H6P1.72610.22270.56900.053*
C7H1.6809 (2)0.2079 (2)0.5276 (2)0.063 (2)
H7O1.64880.19310.53360.076*
H7P1.67510.23920.52700.076*
C8H1.7123 (2)0.1930 (3)0.4852 (2)0.0344 (19)0.75
H8O1.71870.21690.46440.041*0.75
H8P1.69600.16940.47310.041*0.75
C9H1.81306 (18)0.03627 (15)0.42470 (16)0.0237 (11)
H9O1.84750.04650.41660.028*
H9P1.80460.03010.45560.028*
C10H1.77838 (18)0.06890 (15)0.41328 (17)0.0257 (11)
H10O1.79300.08330.38600.031*
H10P1.76890.09070.43590.031*
C11H1.73484 (17)0.04106 (15)0.40947 (16)0.0241 (11)
H11O1.71460.03340.43780.029*
H11P1.71390.05560.39280.029*
C12H1.75942 (16)0.00208 (14)0.38651 (16)0.0208 (10)
H12O1.73880.02370.39460.025*
H12P1.76540.00600.35530.025*
C13H1.8381 (2)0.17726 (16)0.28684 (17)0.0305 (12)
H13O1.84270.16100.25990.037*
H13P1.80720.16780.30620.037*
C14H1.8373 (2)0.22470 (17)0.2788 (2)0.0399 (15)
H14O1.82170.23120.25490.048*
H14P1.81960.24030.30450.048*
C15H1.8914 (2)0.23590 (17)0.26797 (18)0.0366 (14)
H15O1.89670.26700.27100.044*
H15P1.90730.22680.23870.044*
C16H1.9101 (2)0.21050 (16)0.30060 (17)0.0316 (13)
H16O1.90580.22670.32760.038*
H16P1.94540.20350.29030.038*
C17H2.0157 (2)0.04674 (19)0.53243 (18)0.0382 (14)
H17O2.01320.01540.53720.046*
H17P2.03970.05230.50530.046*
C18H2.0315 (2)0.0680 (3)0.5680 (2)0.065 (2)
H18O2.06190.08450.55710.078*
H18P2.03810.04630.58830.078*
C19H1.9936 (2)0.0956 (3)0.5882 (2)0.071 (3)
H19O1.98380.08860.61890.085*
H19P2.00520.12570.58530.085*
C20H1.95082 (19)0.09026 (19)0.56820 (17)0.0336 (13)
H20O1.93930.11850.56030.040*
H20P1.92330.07590.58810.040*
C90H1.7239 (6)0.2113 (7)0.4897 (7)0.0344 (19)0.25
H90O1.73940.23990.48870.041*0.25
H90P1.71300.20670.46290.041*0.25
Cu1I2.20220 (2)0.15704 (2)0.48596 (2)0.01830 (15)
Cu2I2.22420 (2)0.07151 (2)0.43694 (2)0.01748 (14)
Cu3I2.30866 (2)0.12336 (2)0.45850 (2)0.01838 (15)
Cu4I2.25567 (2)0.15787 (2)0.39138 (2)0.01778 (14)
Cl1I2.26949 (4)0.16163 (3)0.52113 (3)0.0191 (2)
Cl2I2.34158 (4)0.15905 (4)0.39333 (4)0.0252 (3)
Cl3I2.29333 (4)0.04738 (3)0.46475 (4)0.0225 (2)
Cl4I2.15470 (4)0.09181 (3)0.49064 (4)0.0214 (2)
Cl5I2.23414 (5)0.09052 (4)0.36351 (4)0.0246 (3)
Cl6I2.19869 (4)0.20716 (4)0.43003 (4)0.0250 (3)
O1I2.15533 (13)0.18867 (11)0.52776 (11)0.0244 (8)
H25I2.1479 (19)0.1779 (16)0.5522 (9)0.029*
H26I2.1279 (11)0.1893 (17)0.5209 (16)0.029*
O2I2.20201 (11)0.01381 (9)0.42808 (10)0.0200 (7)
O3I2.37396 (11)0.11888 (10)0.47169 (10)0.0225 (7)
O4I2.26505 (12)0.19021 (9)0.33853 (10)0.0208 (7)
O5I2.24736 (11)0.12755 (9)0.44331 (9)0.0164 (7)
O6I2.14241 (14)0.16146 (15)0.60616 (11)0.0463 (11)
O7I2.06829 (13)0.18259 (12)0.50551 (11)0.0332 (9)
C1I2.16936 (19)0.17894 (18)0.63538 (17)0.0326 (13)
H1Q2.20340.16770.62900.039*
H1R2.17070.21060.63320.039*
C2I2.1426 (2)0.16540 (18)0.67908 (17)0.0347 (13)
H2Q2.15580.13810.68750.042*
H2R2.14470.18770.70050.042*
C3I2.08992 (19)0.15999 (18)0.67412 (18)0.0342 (13)
H3Q2.07200.18760.67820.041*
H3R2.07190.13870.69460.041*
C4I2.09677 (19)0.14435 (18)0.62918 (18)0.0354 (13)
H4Q2.06950.15440.61670.043*
H4R2.09750.11260.62830.043*
C5I2.17486 (18)0.01189 (14)0.46402 (15)0.0231 (11)
H5Q2.19150.01130.48810.028*
H5R2.14080.00120.47390.028*
C6I2.17533 (18)0.05612 (15)0.44583 (15)0.0236 (11)
H6Q2.16950.07810.46850.028*
H6R2.15030.05920.42860.028*
C7I2.22714 (18)0.05911 (15)0.41833 (17)0.0276 (12)
H7Q2.22940.08140.39620.033*
H7R2.25130.06550.43570.033*
C8I2.23543 (18)0.01466 (15)0.39872 (16)0.0240 (11)
H8Q2.22770.01430.37020.029*
H8R2.27000.00560.39590.029*
C9I2.2959 (2)0.17253 (15)0.29927 (15)0.0261 (11)
H9I12.32360.15590.30550.031*
H9I22.27640.15360.28480.031*
C10I2.3142 (2)0.21085 (16)0.27231 (16)0.0310 (13)
H10Q2.34600.20470.25240.037*
H10R2.29010.22020.25580.037*
C11I2.3201 (2)0.24449 (17)0.30492 (17)0.0330 (13)
H11Q2.32010.27380.29320.040*
H11R2.35070.24000.31490.040*
C12I2.27522 (19)0.23666 (14)0.34006 (16)0.0251 (11)
H12Q2.24700.25360.33530.030*
H12R2.28170.24470.36800.030*
C13I2.41014 (17)0.09340 (16)0.44236 (17)0.0273 (12)
H13Q2.39500.06700.43410.033*
H13R2.42440.11000.41640.033*
C14I2.4491 (2)0.08255 (19)0.46626 (18)0.0391 (14)
H14Q2.46680.05580.45560.047*
H14R2.47300.10620.46510.047*
C15I2.4164 (3)0.0768 (3)0.5114 (3)0.043 (2)0.7
H15Q2.43580.08030.53330.051*0.7
H15R2.40090.04810.51460.051*0.7
C16I2.3792 (2)0.1105 (2)0.51498 (17)0.0413 (15)
H16Q2.38990.13670.52760.050*
H16R2.34750.10090.53310.050*
C17I2.0208 (2)0.2004 (2)0.5201 (2)0.0587 (19)
H17Q1.99820.17850.53590.070*
H17R2.02230.22470.53950.070*
C18I2.0026 (2)0.2154 (2)0.4829 (2)0.0540 (19)
H18Q1.96990.20300.48300.065*
H18R2.00000.24710.48280.065*
C19I2.0414 (2)0.1997 (2)0.4440 (2)0.0466 (16)
H19Q2.06280.22340.43060.056*
H19R2.02570.18640.42250.056*
C20I2.0698 (2)0.16701 (17)0.46325 (17)0.0330 (13)
H20Q2.10410.16500.44660.040*
H20R2.05430.13840.46420.040*
C90I2.4315 (5)0.0992 (7)0.5103 (5)0.043 (2)0.3
H90Q2.45070.12480.51480.051*0.3
H90R2.43520.07710.53140.051*0.3
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu1A0.0182 (3)0.0174 (3)0.0222 (4)0.0014 (3)0.0040 (3)0.0011 (3)
Cu2A0.0157 (3)0.0192 (4)0.0199 (4)0.0001 (3)0.0030 (3)0.0012 (3)
Cu3A0.0182 (3)0.0232 (4)0.0247 (4)0.0017 (3)0.0090 (3)0.0037 (3)
Cu4A0.0153 (3)0.0209 (4)0.0191 (4)0.0010 (3)0.0027 (3)0.0028 (3)
Cl1A0.0164 (5)0.0229 (6)0.0370 (7)0.0026 (4)0.0025 (5)0.0072 (5)
Cl2A0.0256 (6)0.0192 (6)0.0318 (7)0.0004 (4)0.0101 (5)0.0024 (5)
Cl3A0.0350 (7)0.0238 (6)0.0193 (6)0.0041 (5)0.0029 (5)0.0014 (5)
Cl4A0.0298 (6)0.0260 (6)0.0213 (6)0.0038 (5)0.0103 (5)0.0035 (5)
Cl5A0.0138 (5)0.0284 (6)0.0273 (6)0.0025 (4)0.0053 (5)0.0051 (5)
Cl6A0.0217 (6)0.0226 (6)0.0209 (6)0.0040 (4)0.0016 (5)0.0040 (5)
O1A0.0262 (18)0.0158 (17)0.0259 (19)0.0032 (13)0.0046 (15)0.0056 (15)
O2A0.0160 (16)0.0187 (17)0.0255 (18)0.0020 (13)0.0050 (14)0.0036 (15)
O3A0.034 (2)0.042 (2)0.046 (2)0.0136 (17)0.0272 (19)0.019 (2)
O4A0.0160 (16)0.0261 (18)0.0192 (18)0.0002 (13)0.0032 (14)0.0054 (15)
O5A0.0124 (15)0.0175 (16)0.0217 (17)0.0008 (12)0.0029 (13)0.0001 (14)
C1A0.028 (3)0.040 (3)0.057 (4)0.004 (2)0.018 (3)0.025 (3)
C2A0.062 (4)0.030 (3)0.066 (5)0.013 (3)0.030 (4)0.003 (3)
C3A0.049 (4)0.023 (3)0.044 (4)0.002 (3)0.002 (3)0.013 (3)
C4A0.028 (3)0.030 (3)0.046 (4)0.003 (2)0.002 (3)0.018 (3)
C5A0.020 (2)0.021 (3)0.029 (3)0.0054 (19)0.001 (2)0.005 (2)
C6A0.025 (3)0.020 (3)0.023 (3)0.006 (2)0.000 (2)0.007 (2)
C7A0.026 (3)0.030 (3)0.028 (3)0.008 (2)0.008 (2)0.006 (2)
C8A0.018 (2)0.029 (3)0.030 (3)0.001 (2)0.009 (2)0.005 (2)
C9A0.045 (3)0.035 (3)0.036 (3)0.001 (2)0.021 (3)0.005 (3)
C10A0.042 (3)0.055 (4)0.035 (3)0.015 (2)0.022 (3)0.004 (3)
C11A0.047 (3)0.095 (5)0.052 (5)0.019 (3)0.037 (3)0.017 (5)
C12A0.047 (3)0.095 (5)0.052 (5)0.019 (3)0.037 (3)0.017 (5)
C13A0.020 (2)0.035 (3)0.019 (3)0.001 (2)0.010 (2)0.006 (2)
C14A0.023 (3)0.038 (3)0.023 (3)0.003 (2)0.008 (2)0.001 (2)
C15A0.021 (3)0.040 (3)0.022 (3)0.003 (2)0.003 (2)0.002 (2)
C16A0.015 (2)0.037 (3)0.027 (3)0.003 (2)0.004 (2)0.006 (2)
C90A0.047 (3)0.095 (5)0.052 (5)0.019 (3)0.037 (3)0.017 (5)
C91A0.047 (3)0.095 (5)0.052 (5)0.019 (3)0.037 (3)0.017 (5)
Cu1B0.0145 (3)0.0209 (4)0.0198 (4)0.0000 (3)0.0056 (3)0.0015 (3)
Cu2B0.0159 (3)0.0183 (3)0.0171 (4)0.0007 (3)0.0029 (3)0.0029 (3)
Cu3B0.0181 (3)0.0138 (3)0.0204 (4)0.0022 (3)0.0056 (3)0.0005 (3)
Cu4B0.0178 (3)0.0175 (3)0.0161 (4)0.0015 (3)0.0043 (3)0.0015 (3)
Cl1B0.0180 (5)0.0228 (6)0.0196 (6)0.0004 (4)0.0059 (5)0.0049 (5)
Cl2B0.0180 (5)0.0194 (6)0.0276 (6)0.0014 (4)0.0072 (5)0.0019 (5)
Cl3B0.0158 (5)0.0342 (7)0.0248 (6)0.0040 (5)0.0049 (5)0.0077 (5)
Cl4B0.0189 (5)0.0208 (6)0.0247 (6)0.0046 (4)0.0000 (5)0.0030 (5)
Cl5B0.0313 (6)0.0178 (6)0.0182 (6)0.0046 (5)0.0092 (5)0.0001 (5)
Cl6B0.0270 (6)0.0207 (6)0.0209 (6)0.0067 (5)0.0056 (5)0.0003 (5)
O1B0.0184 (17)0.029 (2)0.0187 (19)0.0017 (14)0.0074 (15)0.0025 (16)
O2B0.0185 (16)0.0232 (18)0.0211 (18)0.0032 (13)0.0021 (14)0.0032 (15)
O3B0.0261 (18)0.0127 (16)0.0294 (19)0.0018 (13)0.0110 (15)0.0011 (15)
O4B0.0216 (17)0.0196 (17)0.0183 (17)0.0043 (13)0.0058 (14)0.0045 (14)
O5B0.0150 (15)0.0151 (16)0.0178 (17)0.0011 (12)0.0046 (13)0.0029 (13)
O6B0.027 (2)0.076 (3)0.028 (2)0.0203 (19)0.0131 (17)0.024 (2)
O7B0.0235 (18)0.046 (2)0.0214 (19)0.0049 (16)0.0072 (15)0.0083 (17)
C1B0.024 (3)0.049 (4)0.025 (3)0.001 (2)0.009 (2)0.010 (3)
C2B0.030 (3)0.046 (4)0.031 (3)0.002 (2)0.008 (3)0.010 (3)
C3B0.023 (3)0.047 (4)0.047 (4)0.008 (2)0.008 (3)0.020 (3)
C4B0.024 (3)0.063 (4)0.039 (4)0.013 (3)0.013 (3)0.009 (3)
C5B0.022 (3)0.037 (3)0.018 (3)0.002 (2)0.002 (2)0.002 (2)
C6B0.027 (3)0.041 (3)0.029 (3)0.009 (2)0.003 (2)0.010 (3)
C7B0.033 (3)0.044 (4)0.046 (4)0.016 (3)0.002 (3)0.008 (3)
C8B0.023 (3)0.055 (4)0.036 (3)0.014 (3)0.006 (3)0.000 (3)
C9B0.032 (3)0.017 (2)0.027 (3)0.001 (2)0.014 (2)0.001 (2)
C10B0.030 (3)0.015 (2)0.027 (3)0.003 (2)0.009 (2)0.003 (2)
C11B0.025 (3)0.024 (3)0.025 (3)0.003 (2)0.003 (2)0.004 (2)
C12B0.025 (3)0.023 (3)0.038 (3)0.003 (2)0.017 (2)0.001 (2)
C13B0.025 (3)0.023 (3)0.019 (3)0.002 (2)0.009 (2)0.003 (2)
C14B0.034 (3)0.021 (3)0.027 (3)0.004 (2)0.012 (2)0.002 (2)
C15B0.041 (3)0.022 (3)0.023 (3)0.002 (2)0.002 (2)0.006 (2)
C16B0.031 (3)0.025 (3)0.025 (3)0.010 (2)0.007 (2)0.003 (2)
C17B0.027 (3)0.038 (3)0.030 (3)0.010 (2)0.008 (2)0.001 (3)
C18B0.025 (3)0.062 (4)0.028 (3)0.007 (3)0.012 (2)0.006 (3)
C19B0.030 (5)0.033 (6)0.017 (5)0.002 (4)0.004 (4)0.001 (4)
C20B0.027 (3)0.058 (4)0.026 (3)0.016 (3)0.005 (2)0.005 (3)
C90B0.030 (5)0.033 (6)0.017 (5)0.002 (4)0.004 (4)0.001 (4)
Cu1C0.0153 (3)0.0191 (3)0.0163 (3)0.0025 (3)0.0027 (3)0.0032 (3)
Cu2C0.0158 (3)0.0143 (3)0.0181 (4)0.0017 (2)0.0039 (3)0.0005 (3)
Cu3C0.0145 (3)0.0239 (4)0.0191 (4)0.0026 (3)0.0065 (3)0.0047 (3)
Cu4C0.0173 (3)0.0144 (3)0.0159 (3)0.0008 (3)0.0035 (3)0.0002 (3)
Cl1C0.0168 (5)0.0218 (6)0.0282 (7)0.0028 (4)0.0028 (5)0.0036 (5)
Cl2C0.0203 (5)0.0261 (6)0.0181 (6)0.0041 (4)0.0076 (5)0.0070 (5)
Cl3C0.0280 (6)0.0184 (6)0.0198 (6)0.0066 (4)0.0023 (5)0.0004 (5)
Cl4C0.0208 (6)0.0191 (6)0.0259 (6)0.0046 (4)0.0083 (5)0.0000 (5)
Cl5C0.0154 (5)0.0302 (6)0.0263 (6)0.0051 (5)0.0034 (5)0.0034 (5)
Cl6C0.0260 (6)0.0171 (5)0.0157 (6)0.0045 (4)0.0055 (5)0.0011 (5)
O1C0.0205 (17)0.0292 (19)0.0170 (18)0.0075 (15)0.0029 (15)0.0011 (15)
O2C0.0225 (17)0.0140 (16)0.0222 (18)0.0021 (13)0.0036 (14)0.0002 (14)
O3C0.0184 (17)0.043 (2)0.028 (2)0.0123 (15)0.0122 (15)0.0162 (17)
O4C0.0247 (17)0.0155 (16)0.0165 (17)0.0005 (13)0.0019 (14)0.0008 (14)
O5C0.0135 (15)0.0161 (16)0.0123 (16)0.0008 (12)0.0009 (13)0.0028 (13)
O6C0.0273 (18)0.0292 (19)0.0194 (18)0.0037 (15)0.0073 (15)0.0043 (15)
O7C0.028 (2)0.049 (2)0.038 (2)0.0109 (17)0.0118 (18)0.008 (2)
C1C0.026 (3)0.029 (3)0.026 (3)0.001 (2)0.012 (2)0.005 (2)
C2C0.035 (3)0.075 (5)0.031 (3)0.001 (3)0.010 (3)0.017 (3)
C3C0.030 (4)0.055 (7)0.037 (5)0.001 (4)0.004 (4)0.008 (5)
C4C0.025 (3)0.054 (4)0.028 (3)0.001 (2)0.006 (2)0.005 (3)
C5C0.022 (2)0.019 (2)0.020 (3)0.0016 (19)0.000 (2)0.004 (2)
C6C0.028 (3)0.022 (3)0.024 (3)0.004 (2)0.003 (2)0.003 (2)
C7C0.031 (3)0.019 (3)0.025 (3)0.001 (2)0.008 (2)0.002 (2)
C8C0.023 (3)0.021 (3)0.019 (3)0.004 (2)0.003 (2)0.006 (2)
C9C0.022 (2)0.021 (3)0.017 (2)0.0022 (19)0.001 (2)0.001 (2)
C10C0.026 (3)0.024 (3)0.021 (3)0.005 (2)0.002 (2)0.001 (2)
C11C0.031 (3)0.020 (3)0.025 (3)0.006 (2)0.001 (2)0.003 (2)
C12C0.042 (3)0.013 (2)0.026 (3)0.001 (2)0.003 (2)0.001 (2)
C13C0.016 (2)0.036 (3)0.031 (3)0.012 (2)0.002 (2)0.012 (2)
C14C0.021 (3)0.040 (3)0.040 (3)0.007 (2)0.011 (2)0.003 (3)
C15C0.027 (3)0.063 (4)0.043 (4)0.004 (3)0.023 (3)0.013 (3)
C16C0.034 (3)0.037 (3)0.038 (3)0.006 (2)0.019 (3)0.016 (3)
C17C0.056 (4)0.052 (4)0.052 (4)0.024 (3)0.018 (3)0.014 (3)
C18C0.089 (6)0.116 (7)0.084 (6)0.070 (6)0.045 (5)0.030 (6)
C19C0.107 (11)0.066 (9)0.058 (5)0.013 (8)0.047 (6)0.006 (5)
C20C0.037 (3)0.047 (4)0.037 (3)0.002 (3)0.018 (3)0.010 (3)
C90C0.030 (4)0.055 (7)0.037 (5)0.001 (4)0.004 (4)0.008 (5)
C91C0.107 (11)0.066 (9)0.058 (5)0.013 (8)0.047 (6)0.006 (5)
Cu1D0.0202 (3)0.0164 (3)0.0218 (4)0.0018 (3)0.0038 (3)0.0009 (3)
Cu2D0.0152 (3)0.0177 (3)0.0241 (4)0.0006 (3)0.0024 (3)0.0016 (3)
Cu3D0.0174 (3)0.0232 (4)0.0226 (4)0.0004 (3)0.0063 (3)0.0000 (3)
Cu4D0.0164 (3)0.0199 (4)0.0214 (4)0.0022 (3)0.0039 (3)0.0009 (3)
Cl1D0.0182 (5)0.0199 (6)0.0355 (7)0.0026 (4)0.0000 (5)0.0035 (5)
Cl2D0.0272 (6)0.0199 (6)0.0268 (7)0.0031 (5)0.0077 (5)0.0009 (5)
Cl3D0.0340 (7)0.0226 (6)0.0204 (6)0.0083 (5)0.0029 (5)0.0011 (5)
Cl4D0.0229 (6)0.0233 (6)0.0214 (6)0.0030 (4)0.0046 (5)0.0009 (5)
Cl5D0.0145 (5)0.0283 (6)0.0271 (6)0.0025 (4)0.0051 (5)0.0030 (5)
Cl6D0.0208 (6)0.0212 (6)0.0261 (6)0.0025 (4)0.0040 (5)0.0033 (5)
O1D0.0272 (18)0.0154 (17)0.0285 (19)0.0049 (13)0.0027 (15)0.0008 (15)
O2D0.0136 (16)0.0212 (17)0.0293 (19)0.0009 (13)0.0029 (14)0.0070 (15)
O3D0.0244 (18)0.031 (2)0.027 (2)0.0014 (14)0.0100 (16)0.0007 (16)
O4D0.0192 (16)0.0207 (17)0.0250 (18)0.0025 (13)0.0088 (14)0.0018 (15)
O5D0.0128 (15)0.0158 (16)0.0229 (18)0.0006 (12)0.0013 (13)0.0009 (14)
C1D0.034 (3)0.031 (3)0.046 (4)0.004 (2)0.017 (3)0.013 (3)
C2D0.024 (6)0.051 (6)0.026 (5)0.018 (5)0.016 (4)0.014 (4)
C3D0.039 (3)0.025 (3)0.067 (5)0.013 (2)0.010 (3)0.008 (3)
C4D0.051 (4)0.022 (3)0.032 (3)0.002 (2)0.003 (3)0.002 (3)
C5D0.023 (3)0.019 (3)0.034 (3)0.002 (2)0.002 (2)0.005 (2)
C6D0.021 (3)0.027 (3)0.033 (3)0.004 (2)0.003 (2)0.002 (2)
C7D0.025 (3)0.037 (3)0.035 (3)0.011 (2)0.005 (2)0.001 (3)
C8D0.018 (2)0.032 (3)0.037 (3)0.001 (2)0.011 (2)0.009 (3)
C9D0.060 (4)0.042 (4)0.048 (4)0.007 (3)0.035 (3)0.013 (3)
C10D0.041 (4)0.062 (4)0.041 (4)0.006 (3)0.025 (3)0.007 (3)
C11D0.043 (4)0.056 (4)0.063 (5)0.002 (3)0.033 (3)0.008 (4)
C12D0.025 (5)0.040 (5)0.020 (5)0.010 (3)0.003 (4)0.001 (3)
C13D0.022 (3)0.039 (3)0.031 (3)0.006 (2)0.014 (2)0.003 (3)
C14D0.020 (3)0.041 (3)0.036 (3)0.006 (2)0.007 (2)0.011 (3)
C15D0.029 (3)0.029 (3)0.036 (3)0.005 (2)0.003 (2)0.011 (3)
C16D0.016 (2)0.023 (3)0.035 (3)0.0085 (19)0.006 (2)0.002 (2)
C90D0.025 (5)0.040 (5)0.020 (5)0.010 (3)0.003 (4)0.001 (3)
C91D0.024 (6)0.051 (6)0.026 (5)0.018 (5)0.016 (4)0.014 (4)
Cu1E0.0173 (3)0.0252 (4)0.0198 (4)0.0024 (3)0.0055 (3)0.0009 (3)
Cu2E0.0182 (3)0.0185 (3)0.0178 (4)0.0024 (3)0.0023 (3)0.0028 (3)
Cu3E0.0197 (3)0.0149 (3)0.0219 (4)0.0009 (3)0.0018 (3)0.0014 (3)
Cu4E0.0184 (3)0.0187 (3)0.0166 (4)0.0013 (3)0.0044 (3)0.0012 (3)
Cl1E0.0195 (5)0.0262 (6)0.0207 (6)0.0012 (4)0.0047 (5)0.0041 (5)
Cl2E0.0196 (6)0.0236 (6)0.0356 (7)0.0028 (5)0.0037 (5)0.0073 (5)
Cl3E0.0171 (5)0.0328 (7)0.0236 (6)0.0029 (5)0.0059 (5)0.0063 (5)
Cl4E0.0185 (5)0.0190 (6)0.0238 (6)0.0006 (4)0.0005 (5)0.0009 (5)
Cl5E0.0371 (7)0.0196 (6)0.0194 (6)0.0043 (5)0.0048 (5)0.0030 (5)
Cl6E0.0224 (6)0.0187 (6)0.0221 (6)0.0034 (4)0.0055 (5)0.0009 (5)
O1E0.0270 (19)0.035 (2)0.022 (2)0.0057 (16)0.0108 (16)0.0064 (16)
O2E0.0191 (17)0.0246 (18)0.0197 (18)0.0015 (13)0.0003 (14)0.0051 (15)
O3E0.0218 (17)0.0154 (17)0.032 (2)0.0009 (13)0.0007 (15)0.0003 (15)
O4E0.0203 (17)0.0185 (17)0.0221 (18)0.0039 (13)0.0092 (14)0.0019 (14)
O5E0.0153 (15)0.0183 (16)0.0164 (17)0.0030 (12)0.0027 (13)0.0007 (14)
O6E0.0270 (19)0.041 (2)0.032 (2)0.0087 (16)0.0124 (17)0.0115 (18)
C1E0.033 (3)0.051 (4)0.024 (3)0.010 (3)0.010 (2)0.010 (3)
C2E0.028 (3)0.040 (3)0.037 (3)0.004 (2)0.003 (3)0.000 (3)
C3E0.038 (3)0.044 (4)0.044 (4)0.008 (3)0.006 (3)0.007 (3)
C4E0.028 (3)0.056 (4)0.034 (3)0.008 (3)0.011 (3)0.001 (3)
C5E0.031 (3)0.088 (5)0.028 (3)0.016 (3)0.005 (3)0.012 (3)
C6E0.026 (3)0.039 (3)0.026 (3)0.008 (2)0.007 (2)0.013 (3)
C7E0.031 (3)0.053 (4)0.039 (4)0.012 (3)0.002 (3)0.007 (3)
C8E0.034 (3)0.046 (4)0.029 (3)0.020 (3)0.007 (3)0.004 (3)
C9E0.027 (3)0.023 (3)0.036 (3)0.007 (2)0.003 (2)0.003 (2)
C10E0.045 (4)0.025 (3)0.051 (4)0.008 (3)0.003 (3)0.013 (3)
C11E0.034 (3)0.028 (3)0.032 (3)0.009 (2)0.002 (3)0.005 (2)
C12E0.022 (3)0.024 (3)0.043 (3)0.003 (2)0.007 (2)0.003 (3)
C13E0.024 (3)0.027 (3)0.025 (3)0.004 (2)0.011 (2)0.003 (2)
C14E0.037 (3)0.025 (3)0.040 (3)0.002 (2)0.020 (3)0.007 (3)
C15E0.039 (3)0.029 (3)0.031 (3)0.007 (2)0.015 (3)0.012 (2)
C16E0.026 (3)0.029 (3)0.023 (3)0.008 (2)0.009 (2)0.006 (2)
O7E0.063 (6)0.061 (3)0.032 (2)0.026 (3)0.016 (3)0.002 (2)
C17E0.052 (4)0.049 (4)0.054 (5)0.018 (3)0.019 (4)0.006 (4)
C18E0.084 (6)0.068 (5)0.064 (5)0.028 (4)0.013 (4)0.009 (4)
C19E0.068 (5)0.055 (5)0.057 (5)0.015 (4)0.003 (4)0.013 (4)
C20E0.028 (6)0.052 (4)0.038 (4)0.007 (3)0.006 (4)0.003 (3)
O90E0.063 (6)0.061 (3)0.032 (2)0.026 (3)0.016 (3)0.002 (2)
C90E0.028 (6)0.052 (4)0.038 (4)0.007 (3)0.006 (4)0.003 (3)
C91E0.068 (5)0.055 (5)0.057 (5)0.015 (4)0.003 (4)0.013 (4)
C92E0.084 (6)0.068 (5)0.064 (5)0.028 (4)0.013 (4)0.009 (4)
C93E0.052 (4)0.049 (4)0.054 (5)0.018 (3)0.019 (4)0.006 (4)
Cu1F0.0167 (3)0.0190 (3)0.0173 (4)0.0028 (3)0.0035 (3)0.0031 (3)
Cu2F0.0179 (3)0.0147 (3)0.0193 (4)0.0021 (3)0.0038 (3)0.0003 (3)
Cu3F0.0147 (3)0.0258 (4)0.0201 (4)0.0030 (3)0.0068 (3)0.0040 (3)
Cu4F0.0207 (3)0.0144 (3)0.0164 (4)0.0004 (3)0.0043 (3)0.0004 (3)
Cl1F0.0171 (5)0.0225 (6)0.0251 (6)0.0024 (4)0.0017 (5)0.0025 (5)
Cl2F0.0192 (5)0.0235 (6)0.0162 (6)0.0009 (4)0.0061 (4)0.0035 (5)
Cl3F0.0308 (6)0.0189 (6)0.0210 (6)0.0072 (5)0.0031 (5)0.0001 (5)
Cl4F0.0223 (6)0.0206 (6)0.0326 (7)0.0049 (4)0.0101 (5)0.0015 (5)
Cl5F0.0179 (6)0.0332 (7)0.0261 (6)0.0069 (5)0.0034 (5)0.0033 (5)
Cl6F0.0304 (6)0.0175 (6)0.0187 (6)0.0050 (4)0.0083 (5)0.0002 (5)
O1F0.0237 (18)0.0297 (19)0.0174 (18)0.0076 (15)0.0046 (15)0.0056 (16)
O2F0.0241 (17)0.0144 (16)0.0200 (18)0.0047 (13)0.0010 (14)0.0003 (14)
O3F0.0161 (18)0.024 (2)0.021 (2)0.0035 (15)0.0040 (17)0.0027 (17)
O4F0.0289 (18)0.0139 (16)0.0182 (18)0.0014 (13)0.0014 (15)0.0020 (14)
O5F0.0164 (15)0.0158 (16)0.0125 (16)0.0008 (12)0.0045 (13)0.0013 (13)
O6F0.072 (3)0.107 (4)0.025 (2)0.044 (3)0.010 (2)0.002 (3)
O7F0.027 (2)0.044 (2)0.033 (2)0.0045 (16)0.0075 (17)0.0023 (18)
O90F0.0161 (18)0.024 (2)0.021 (2)0.0035 (15)0.0040 (17)0.0027 (17)
C1F0.075 (5)0.058 (4)0.031 (3)0.041 (4)0.017 (3)0.007 (3)
C2F0.038 (4)0.054 (6)0.034 (4)0.017 (4)0.005 (3)0.006 (4)
C3F0.055 (4)0.058 (4)0.058 (5)0.011 (3)0.004 (4)0.022 (4)
C4F0.032 (3)0.062 (5)0.072 (5)0.001 (3)0.010 (3)0.018 (4)
C5F0.031 (3)0.021 (3)0.024 (3)0.005 (2)0.004 (2)0.005 (2)
C6F0.028 (3)0.021 (3)0.033 (3)0.005 (2)0.010 (2)0.005 (2)
C7F0.030 (3)0.016 (2)0.034 (3)0.001 (2)0.010 (2)0.001 (2)
C8F0.031 (3)0.026 (3)0.023 (3)0.003 (2)0.002 (2)0.005 (2)
C9F0.030 (3)0.018 (2)0.018 (3)0.003 (2)0.002 (2)0.000 (2)
C10F0.039 (3)0.024 (3)0.025 (3)0.000 (2)0.003 (2)0.001 (2)
C11F0.044 (3)0.022 (3)0.029 (3)0.005 (2)0.000 (3)0.000 (2)
C12F0.046 (3)0.010 (2)0.030 (3)0.002 (2)0.004 (3)0.001 (2)
C13F0.024 (3)0.035 (3)0.032 (3)0.011 (2)0.009 (2)0.015 (3)
C14F0.025 (3)0.038 (3)0.044 (4)0.007 (2)0.009 (3)0.006 (3)
C15F0.019 (3)0.042 (3)0.033 (3)0.000 (2)0.012 (2)0.005 (3)
C16F0.026 (3)0.037 (3)0.040 (3)0.005 (2)0.013 (3)0.016 (3)
C17F0.036 (3)0.047 (4)0.034 (3)0.000 (3)0.006 (3)0.000 (3)
C18F0.025 (3)0.043 (3)0.044 (4)0.002 (2)0.007 (3)0.009 (3)
C19F0.040 (3)0.042 (4)0.042 (4)0.002 (3)0.019 (3)0.003 (3)
C20F0.030 (3)0.055 (4)0.033 (3)0.002 (3)0.008 (3)0.001 (3)
C90F0.038 (4)0.054 (6)0.034 (4)0.017 (4)0.005 (3)0.006 (4)
Cu1G0.0194 (3)0.0162 (3)0.0260 (4)0.0027 (3)0.0052 (3)0.0010 (3)
Cu2G0.0157 (3)0.0184 (4)0.0251 (4)0.0001 (3)0.0038 (3)0.0020 (3)
Cu3G0.0179 (3)0.0219 (4)0.0257 (4)0.0005 (3)0.0077 (3)0.0008 (3)
Cu4G0.0164 (3)0.0189 (4)0.0233 (4)0.0031 (3)0.0046 (3)0.0002 (3)
Cl1G0.0185 (5)0.0218 (6)0.0330 (7)0.0038 (4)0.0021 (5)0.0057 (5)
Cl2G0.0266 (6)0.0190 (6)0.0365 (7)0.0002 (5)0.0116 (5)0.0019 (5)
Cl3G0.0274 (6)0.0243 (6)0.0234 (6)0.0063 (5)0.0036 (5)0.0036 (5)
Cl4G0.0240 (6)0.0257 (6)0.0219 (6)0.0038 (5)0.0065 (5)0.0025 (5)
Cl5G0.0162 (5)0.0244 (6)0.0297 (7)0.0022 (4)0.0058 (5)0.0022 (5)
Cl6G0.0212 (6)0.0192 (6)0.0259 (6)0.0022 (4)0.0042 (5)0.0012 (5)
O1G0.0228 (17)0.0175 (17)0.031 (2)0.0050 (13)0.0068 (15)0.0031 (15)
O2G0.0140 (16)0.0218 (17)0.0305 (19)0.0010 (13)0.0009 (14)0.0082 (15)
O3G0.0208 (17)0.031 (2)0.030 (2)0.0017 (14)0.0111 (15)0.0018 (16)
O4G0.0196 (16)0.0204 (17)0.0211 (18)0.0043 (13)0.0059 (14)0.0012 (14)
O5G0.0126 (15)0.0174 (16)0.0257 (18)0.0005 (12)0.0056 (14)0.0009 (14)
C1G0.025 (3)0.023 (3)0.024 (3)0.002 (2)0.007 (2)0.006 (2)
C2G0.022 (3)0.029 (3)0.035 (3)0.002 (2)0.008 (2)0.002 (2)
C3G0.036 (3)0.020 (3)0.048 (4)0.005 (2)0.012 (3)0.002 (3)
C4G0.032 (3)0.018 (3)0.045 (3)0.004 (2)0.014 (3)0.009 (2)
C5G0.022 (3)0.026 (3)0.050 (4)0.002 (2)0.007 (3)0.017 (3)
C6G0.027 (4)0.040 (6)0.030 (7)0.011 (4)0.005 (6)0.010 (6)
C7G0.028 (4)0.051 (7)0.040 (7)0.018 (4)0.011 (5)0.017 (5)
C8G0.022 (3)0.038 (3)0.036 (3)0.005 (2)0.013 (2)0.016 (3)
C9G0.037 (3)0.050 (4)0.038 (4)0.009 (3)0.019 (3)0.007 (3)
C10G0.066 (4)0.046 (4)0.035 (4)0.021 (3)0.026 (3)0.006 (3)
C11G0.053 (4)0.055 (4)0.059 (4)0.013 (3)0.038 (4)0.013 (4)
C12G0.032 (3)0.040 (3)0.046 (4)0.002 (2)0.024 (3)0.007 (3)
C13G0.025 (3)0.041 (3)0.021 (3)0.010 (2)0.008 (2)0.004 (2)
C14G0.025 (3)0.040 (3)0.040 (3)0.001 (2)0.010 (3)0.015 (3)
C15G0.024 (3)0.031 (3)0.031 (3)0.007 (2)0.004 (2)0.008 (2)
C16G0.020 (2)0.025 (3)0.023 (3)0.0041 (19)0.003 (2)0.001 (2)
C90G0.027 (4)0.040 (6)0.030 (7)0.011 (4)0.005 (6)0.010 (6)
C91G0.028 (4)0.051 (7)0.040 (7)0.018 (4)0.011 (5)0.017 (5)
Cu1H0.0145 (3)0.0212 (4)0.0212 (4)0.0003 (3)0.0065 (3)0.0029 (3)
Cu2H0.0160 (3)0.0180 (3)0.0195 (4)0.0017 (3)0.0035 (3)0.0032 (3)
Cu3H0.0166 (3)0.0143 (3)0.0194 (4)0.0011 (3)0.0055 (3)0.0006 (3)
Cu4H0.0195 (3)0.0192 (4)0.0177 (4)0.0036 (3)0.0049 (3)0.0020 (3)
Cl1H0.0186 (5)0.0241 (6)0.0208 (6)0.0007 (4)0.0062 (5)0.0056 (5)
Cl2H0.0183 (5)0.0196 (6)0.0249 (6)0.0018 (4)0.0088 (5)0.0008 (5)
Cl3H0.0170 (5)0.0385 (7)0.0261 (7)0.0054 (5)0.0041 (5)0.0085 (6)
Cl4H0.0172 (5)0.0216 (6)0.0258 (6)0.0033 (4)0.0002 (5)0.0035 (5)
Cl5H0.0348 (6)0.0178 (6)0.0187 (6)0.0078 (5)0.0108 (5)0.0012 (5)
Cl6H0.0246 (6)0.0169 (6)0.0255 (6)0.0017 (4)0.0070 (5)0.0009 (5)
O1H0.0155 (17)0.031 (2)0.024 (2)0.0021 (14)0.0069 (15)0.0046 (16)
O2H0.0190 (17)0.0288 (19)0.0211 (18)0.0070 (14)0.0025 (14)0.0034 (15)
O3H0.0201 (17)0.0141 (16)0.0238 (18)0.0007 (12)0.0087 (14)0.0018 (14)
O4H0.0314 (19)0.0221 (18)0.0195 (18)0.0064 (14)0.0110 (15)0.0030 (15)
O5H0.0149 (15)0.0162 (16)0.0160 (16)0.0005 (12)0.0042 (13)0.0014 (13)
O6H0.025 (2)0.075 (3)0.034 (2)0.0207 (19)0.0118 (18)0.025 (2)
O7H0.032 (2)0.044 (2)0.030 (2)0.0070 (17)0.0181 (17)0.0028 (18)
C1H0.025 (3)0.054 (4)0.029 (3)0.004 (2)0.008 (2)0.014 (3)
C2H0.033 (3)0.061 (4)0.031 (3)0.008 (3)0.006 (3)0.010 (3)
C3H0.025 (3)0.056 (4)0.065 (5)0.009 (3)0.011 (3)0.034 (4)
C4H0.025 (3)0.076 (5)0.045 (4)0.018 (3)0.015 (3)0.014 (3)
C5H0.031 (3)0.052 (4)0.027 (3)0.007 (3)0.002 (2)0.002 (3)
C6H0.034 (3)0.052 (4)0.039 (4)0.001 (3)0.008 (3)0.015 (3)
C7H0.040 (4)0.086 (6)0.053 (4)0.034 (4)0.011 (3)0.005 (4)
C8H0.029 (4)0.032 (5)0.044 (4)0.009 (3)0.011 (3)0.005 (4)
C9H0.028 (3)0.021 (3)0.025 (3)0.001 (2)0.011 (2)0.004 (2)
C10H0.033 (3)0.019 (3)0.027 (3)0.005 (2)0.010 (2)0.004 (2)
C11H0.023 (3)0.025 (3)0.024 (3)0.007 (2)0.004 (2)0.001 (2)
C12H0.020 (2)0.018 (2)0.026 (3)0.0007 (19)0.011 (2)0.001 (2)
C13H0.037 (3)0.029 (3)0.031 (3)0.003 (2)0.018 (3)0.001 (2)
C14H0.053 (4)0.027 (3)0.049 (4)0.004 (3)0.032 (3)0.002 (3)
C15H0.062 (4)0.020 (3)0.030 (3)0.008 (3)0.015 (3)0.005 (2)
C16H0.036 (3)0.026 (3)0.033 (3)0.016 (2)0.007 (3)0.007 (2)
C17H0.041 (3)0.045 (4)0.033 (3)0.016 (3)0.018 (3)0.008 (3)
C18H0.034 (4)0.099 (6)0.072 (5)0.028 (4)0.033 (4)0.046 (5)
C19H0.052 (4)0.095 (6)0.079 (5)0.040 (4)0.044 (4)0.061 (5)
C20H0.026 (3)0.048 (4)0.027 (3)0.006 (2)0.006 (2)0.006 (3)
C90H0.029 (4)0.032 (5)0.044 (4)0.009 (3)0.011 (3)0.005 (4)
Cu1I0.0190 (3)0.0182 (3)0.0177 (4)0.0015 (3)0.0042 (3)0.0018 (3)
Cu2I0.0200 (3)0.0140 (3)0.0186 (4)0.0022 (3)0.0045 (3)0.0003 (3)
Cu3I0.0165 (3)0.0201 (4)0.0198 (4)0.0001 (3)0.0068 (3)0.0002 (3)
Cu4I0.0243 (4)0.0148 (3)0.0148 (4)0.0005 (3)0.0057 (3)0.0014 (3)
Cl1I0.0226 (5)0.0183 (5)0.0180 (6)0.0018 (4)0.0077 (5)0.0025 (5)
Cl2I0.0203 (6)0.0331 (7)0.0219 (6)0.0076 (5)0.0043 (5)0.0058 (5)
Cl3I0.0211 (6)0.0171 (6)0.0307 (7)0.0012 (4)0.0088 (5)0.0025 (5)
Cl4I0.0167 (5)0.0185 (6)0.0277 (6)0.0005 (4)0.0026 (5)0.0018 (5)
Cl5I0.0402 (7)0.0182 (6)0.0171 (6)0.0065 (5)0.0100 (5)0.0003 (5)
Cl6I0.0326 (6)0.0195 (6)0.0216 (6)0.0076 (5)0.0036 (5)0.0030 (5)
O1I0.0261 (19)0.0270 (19)0.0189 (19)0.0056 (15)0.0029 (16)0.0032 (16)
O2I0.0236 (17)0.0144 (16)0.0204 (18)0.0036 (13)0.0015 (14)0.0003 (14)
O3I0.0175 (16)0.0281 (19)0.0240 (19)0.0016 (13)0.0090 (14)0.0014 (15)
O4I0.0343 (19)0.0128 (16)0.0150 (17)0.0015 (13)0.0047 (15)0.0016 (14)
O5I0.0189 (16)0.0153 (16)0.0159 (17)0.0010 (12)0.0056 (13)0.0017 (13)
O6I0.037 (2)0.085 (3)0.020 (2)0.016 (2)0.0130 (18)0.004 (2)
O7I0.0257 (19)0.043 (2)0.031 (2)0.0007 (16)0.0065 (17)0.0022 (18)
C1I0.022 (3)0.037 (3)0.041 (3)0.009 (2)0.013 (3)0.003 (3)
C2I0.038 (3)0.038 (3)0.030 (3)0.006 (2)0.011 (3)0.005 (3)
C3I0.028 (3)0.032 (3)0.042 (3)0.002 (2)0.006 (3)0.000 (3)
C4I0.026 (3)0.041 (3)0.040 (3)0.013 (2)0.010 (3)0.000 (3)
C5I0.028 (3)0.016 (2)0.020 (3)0.005 (2)0.005 (2)0.003 (2)
C6I0.029 (3)0.021 (3)0.020 (3)0.006 (2)0.003 (2)0.002 (2)
C7I0.024 (3)0.023 (3)0.033 (3)0.003 (2)0.002 (2)0.002 (2)
C8I0.028 (3)0.020 (3)0.023 (3)0.001 (2)0.004 (2)0.005 (2)
C9I0.041 (3)0.021 (3)0.014 (3)0.003 (2)0.000 (2)0.001 (2)
C10I0.040 (3)0.029 (3)0.018 (3)0.009 (2)0.005 (2)0.000 (2)
C11I0.042 (3)0.027 (3)0.028 (3)0.009 (2)0.003 (3)0.001 (2)
C12I0.042 (3)0.010 (2)0.023 (3)0.001 (2)0.006 (2)0.000 (2)
C13I0.021 (3)0.027 (3)0.034 (3)0.001 (2)0.007 (2)0.003 (2)
C14I0.033 (3)0.039 (3)0.049 (4)0.011 (3)0.016 (3)0.008 (3)
C15I0.048 (6)0.044 (6)0.041 (4)0.020 (4)0.020 (4)0.000 (5)
C16I0.033 (3)0.067 (4)0.027 (3)0.003 (3)0.014 (3)0.005 (3)
C17I0.039 (4)0.068 (5)0.059 (5)0.012 (3)0.011 (3)0.001 (4)
C18I0.035 (3)0.042 (4)0.091 (6)0.018 (3)0.027 (4)0.021 (4)
C19I0.048 (4)0.048 (4)0.051 (4)0.007 (3)0.026 (3)0.016 (3)
C20I0.030 (3)0.033 (3)0.037 (3)0.002 (2)0.009 (3)0.009 (3)
C90I0.048 (6)0.044 (6)0.041 (4)0.020 (4)0.020 (4)0.000 (5)
Geometric parameters (Å, º) top
Cu1A—O5A1.892 (3)C10E—C11E1.525 (7)
Cu1A—O1A1.955 (3)C10E—H10I0.9900
Cu1A—Cl2A2.3726 (13)C10E—H10J0.9900
Cu1A—Cl1A2.4015 (13)C11E—C12E1.515 (7)
Cu1A—Cl3A2.4054 (13)C11E—H11I0.9900
Cu2A—O5A1.891 (3)C11E—H11J0.9900
Cu2A—O2A1.949 (3)C12E—H12I0.9900
Cu2A—Cl1A2.3735 (13)C12E—H12J0.9900
Cu2A—Cl4A2.4026 (13)C13E—C14E1.511 (7)
Cu2A—Cl6A2.4231 (13)C13E—H13I0.9900
Cu3A—O5A1.889 (3)C13E—H13J0.9900
Cu3A—O3A1.951 (3)C14E—C15E1.510 (7)
Cu3A—Cl2A2.3786 (13)C14E—H14I0.9900
Cu3A—Cl5A2.3906 (13)C14E—H14J0.9900
Cu3A—Cl4A2.3961 (13)C15E—C16E1.514 (7)
Cu4A—O5A1.881 (3)C15E—H15I0.9900
Cu4A—O4A1.950 (3)C15E—H15J0.9900
Cu4A—Cl5A2.3874 (12)C16E—H16I0.9900
Cu4A—Cl6A2.3878 (13)C16E—H16J0.9900
Cu4A—Cl3A2.4486 (13)O7E—C20E1.437 (6)
O1A—C1A1.450 (6)O7E—C17E1.448 (7)
O1A—C4A1.461 (6)C17E—C18E1.505 (9)
O2A—C5A1.465 (5)C17E—H17I0.9900
O2A—C8A1.475 (5)C17E—H17J0.9900
O3A—C12A1.367 (10)C18E—C19E1.516 (9)
O3A—C91A1.44 (3)C18E—H18I0.9900
O3A—C9A1.460 (6)C18E—H18J0.9900
O4A—C16A1.464 (5)C19E—C20E1.501 (9)
O4A—C13A1.465 (5)C19E—H19I0.9900
C1A—C2A1.500 (7)C19E—H19J0.9900
C1A—H1A0.9900C20E—H20I0.9900
C1A—H1B0.9900C20E—H20J0.9900
C2A—C3A1.490 (8)O90E—C93E1.432 (5)
C2A—H2A0.9900O90E—C90E1.432 (5)
C2A—H2B0.9900C90E—C91E1.482 (10)
C3A—C4A1.517 (7)C90E—H90I0.9900
C3A—H3A0.9900C90E—H90J0.9900
C3A—H3B0.9900C91E—C92E1.510 (11)
C4A—H4A0.9900C91E—H91I0.9900
C4A—H4B0.9900C91E—H91J0.9900
C5A—C6A1.514 (6)C92E—C93E1.515 (11)
C5A—H5A0.9900C92E—H92I0.9900
C5A—H5B0.9900C92E—H92J0.9900
C6A—C7A1.519 (7)C93E—H93I0.9900
C6A—H6A0.9900C93E—H93J0.9900
C6A—H6B0.9900Cu1F—O5F1.881 (3)
C7A—C8A1.522 (6)Cu1F—O1F1.918 (3)
C7A—H7A0.9900Cu1F—Cl3F2.3805 (13)
C7A—H7B0.9900Cu1F—Cl2F2.4123 (12)
C8A—H8A0.9900Cu1F—Cl1F2.4344 (12)
C8A—H8B0.9900Cu2F—O5F1.888 (3)
C9A—C10A1.526 (7)Cu2F—O2F1.956 (3)
C9A—H9A0.9900Cu2F—Cl1F2.3806 (13)
C9A—H9B0.9900Cu2F—Cl4F2.4067 (13)
C10A—C11A1.518 (10)Cu2F—Cl6F2.4103 (13)
C10A—C90A1.524 (15)Cu3F—O5F1.885 (3)
C10A—H10A0.9900Cu3F—O90F1.92 (2)
C10A—H10B0.9900Cu3F—O3F1.970 (4)
C11A—C12A1.513 (11)Cu3F—Cl5F2.3786 (13)
C11A—H11A0.9900Cu3F—Cl2F2.3905 (13)
C11A—H11B0.9900Cu3F—Cl4F2.3968 (13)
C12A—H12A0.9900Cu4F—O5F1.898 (3)
C12A—H12B0.9900Cu4F—O4F1.952 (3)
C13A—C14A1.500 (7)Cu4F—Cl3F2.3622 (13)
C13A—H13A0.9900Cu4F—Cl6F2.3802 (12)
C13A—H13B0.9900Cu4F—Cl5F2.4271 (13)
C14A—C15A1.533 (6)O1F—H25F0.834 (19)
C14A—H14A0.9900O1F—H26F0.839 (19)
C14A—H14B0.9900O2F—C8F1.471 (5)
C15A—C16A1.522 (7)O2F—C5F1.471 (5)
C15A—H15A0.9900O3F—C16F1.445 (6)
C15A—H15B0.9900O3F—C13F1.462 (5)
C16A—H16A0.9900O4F—C9F1.462 (5)
C16A—H16B0.9900O4F—C12F1.468 (5)
C90A—C91A1.527 (16)O6F—C1F1.419 (7)
C90A—H90A0.9900O6F—C4F1.419 (7)
C90A—H90B0.9900O7F—C17F1.435 (6)
C91A—H91A0.9900O7F—C20F1.444 (6)
C91A—H91B0.9900O90F—C16F1.434 (16)
Cu1B—O5B1.889 (3)O90F—C13F1.457 (16)
Cu1B—O1B1.919 (3)C1F—C90F1.484 (16)
Cu1B—Cl2B2.3946 (13)C1F—C2F1.495 (8)
Cu1B—Cl1B2.4009 (13)C1F—H1K0.9900
Cu1B—Cl3B2.4400 (13)C1F—H1L0.9900
Cu2B—O5B1.890 (3)C2F—C3F1.473 (9)
Cu2B—O2B1.959 (3)C2F—H2K0.9900
Cu2B—Cl4B2.3852 (12)C2F—H2L0.9900
Cu2B—Cl6B2.4039 (13)C3F—C4F1.481 (9)
Cu2B—Cl1B2.4152 (12)C3F—C90F1.514 (16)
Cu3B—O5B1.889 (3)C3F—H3K0.9900
Cu3B—O3B1.951 (3)C3F—H3L0.9900
Cu3B—Cl2B2.3749 (12)C4F—H4K0.9900
Cu3B—Cl5B2.3904 (13)C4F—H4L0.9900
Cu3B—Cl4B2.4285 (13)C5F—C6F1.492 (7)
Cu4B—O5B1.891 (3)C5F—H5K0.9900
Cu4B—O4B1.951 (3)C5F—H5L0.9900
Cu4B—Cl3B2.3546 (12)C6F—C7F1.535 (7)
Cu4B—Cl5B2.4137 (12)C6F—H6K0.9900
Cu4B—Cl6B2.4170 (13)C6F—H6L0.9900
O1B—H25B0.843 (19)C7F—C8F1.517 (6)
O1B—H26B0.843 (19)C7F—H7K0.9900
O2B—C8B1.450 (6)C7F—H7L0.9900
O2B—C5B1.457 (6)C8F—H8K0.9900
O3B—C9B1.456 (5)C8F—H8L0.9900
O3B—C12B1.468 (5)C9F—C10F1.501 (6)
O4B—C13B1.476 (5)C9F—H9K0.9900
O4B—C16B1.477 (5)C9F—H9L0.9900
O6B—C4B1.420 (6)C10F—C11F1.510 (7)
O6B—C1B1.441 (6)C10F—H10K0.9900
O7B—C20B1.443 (6)C10F—H10L0.9900
O7B—C17B1.452 (6)C11F—C12F1.515 (7)
C1B—C2B1.502 (7)C11F—H11K0.9900
C1B—H1C0.9900C11F—H11L0.9900
C1B—H1D0.9900C12F—H12K0.9900
C2B—C3B1.502 (7)C12F—H12L0.9900
C2B—H2C0.9900C13F—C14F1.490 (7)
C2B—H2D0.9900C13F—H13K0.9900
C3B—C4B1.504 (8)C13F—H13L0.9900
C3B—H3C0.9900C14F—C15F1.508 (7)
C3B—H3D0.9900C14F—H14K0.9900
C4B—H4C0.9900C14F—H14L0.9900
C4B—H4D0.9900C15F—C16F1.511 (7)
C5B—C6B1.516 (7)C15F—H15K0.9900
C5B—H5C0.9900C15F—H15L0.9900
C5B—H5D0.9900C16F—H16K0.9900
C6B—C7B1.545 (8)C16F—H16L0.9900
C6B—H6C0.9900C17F—C18F1.515 (7)
C6B—H6D0.9900C17F—H17K0.9900
C7B—C8B1.507 (7)C17F—H17L0.9900
C7B—H7C0.9900C18F—C19F1.541 (8)
C7B—H7D0.9900C18F—H18K0.9900
C8B—H8C0.9900C18F—H18L0.9900
C8B—H8D0.9900C19F—C20F1.508 (7)
C9B—C10B1.507 (6)C19F—H19K0.9900
C9B—H9C0.9900C19F—H19L0.9900
C9B—H9D0.9900C20F—H20K0.9900
C10B—C11B1.515 (6)C20F—H20L0.9900
C10B—H10C0.9900C90F—H90K0.9900
C10B—H10D0.9900C90F—H90L0.9900
C11B—C12B1.517 (6)Cu1G—O5G1.885 (3)
C11B—H11C0.9900Cu1G—O1G1.936 (3)
C11B—H11D0.9900Cu1G—Cl2G2.3763 (13)
C12B—H12C0.9900Cu1G—Cl1G2.4073 (13)
C12B—H12D0.9900Cu1G—Cl3G2.4167 (14)
C13B—C14B1.507 (6)Cu2G—O5G1.894 (3)
C13B—H13C0.9900Cu2G—O2G1.952 (3)
C13B—H13D0.9900Cu2G—Cl1G2.3839 (13)
C14B—C15B1.522 (7)Cu2G—Cl6G2.4052 (13)
C14B—H14C0.9900Cu2G—Cl4G2.4254 (13)
C14B—H14D0.9900Cu3G—O5G1.886 (3)
C15B—C16B1.510 (7)Cu3G—O3G1.956 (3)
C15B—H15C0.9900Cu3G—Cl2G2.3897 (13)
C15B—H15D0.9900Cu3G—Cl4G2.3968 (13)
C16B—H16C0.9900Cu3G—Cl5G2.4090 (13)
C16B—H16D0.9900Cu4G—O5G1.886 (3)
C17B—C18B1.509 (7)Cu4G—O4G1.954 (3)
C17B—H17C0.9900Cu4G—Cl5G2.3848 (13)
C17B—H17D0.9900Cu4G—Cl3G2.3886 (13)
C18B—C90B1.479 (11)Cu4G—Cl6G2.4312 (13)
C18B—C19B1.500 (9)O1G—C4G1.457 (6)
C18B—H18C0.9900O1G—C1G1.473 (6)
C18B—H18D0.9900O2G—C5G1.455 (6)
C19B—C20B1.474 (9)O2G—C8G1.463 (5)
C19B—H19C0.9900O3G—C12G1.448 (6)
C19B—H19D0.9900O3G—C9G1.472 (6)
C20B—C90B1.446 (11)O4G—C16G1.464 (5)
C20B—H20C0.9900O4G—C13G1.472 (6)
C20B—H20D0.9900C1G—C2G1.505 (6)
C90B—H90C0.9900C1G—H1M0.9900
C90B—H90D0.9900C1G—H1N0.9900
Cu1C—O5C1.881 (3)C2G—C3G1.527 (7)
Cu1C—O1C1.917 (3)C2G—H2M0.9900
Cu1C—Cl2C2.4002 (12)C2G—H2N0.9900
Cu1C—Cl3C2.4004 (13)C3G—C4G1.506 (7)
Cu1C—Cl1C2.4356 (12)C3G—H3M0.9900
Cu2C—O5C1.892 (3)C3G—H3N0.9900
Cu2C—O2C1.954 (3)C4G—H4M0.9900
Cu2C—Cl1C2.3660 (12)C4G—H4N0.9900
Cu2C—Cl4C2.4020 (12)C5G—C90G1.53 (3)
Cu2C—Cl6C2.4100 (13)C5G—C6G1.554 (12)
Cu3C—O5C1.882 (3)C5G—H5M0.9900
Cu3C—O3C1.956 (3)C5G—H5N0.9900
Cu3C—Cl5C2.3635 (13)C6G—C7G1.495 (14)
Cu3C—Cl2C2.3879 (13)C6G—H6M0.9900
Cu3C—Cl4C2.4091 (13)C6G—H6N0.9900
Cu4C—O5C1.904 (3)C7G—C8G1.512 (10)
Cu4C—O4C1.960 (3)C7G—H7M0.9900
Cu4C—Cl3C2.3525 (12)C7G—H7N0.9900
Cu4C—Cl6C2.4022 (12)C8G—C91G1.52 (2)
Cu4C—Cl5C2.4054 (12)C8G—H8M0.9900
O1C—H25C0.826 (19)C8G—H8N0.9900
O1C—H26C0.830 (19)C9G—C10G1.531 (8)
O2C—C5C1.467 (5)C9G—H9M0.9900
O2C—C8C1.476 (5)C9G—H9N0.9900
O3C—C16C1.428 (6)C10G—C11G1.515 (9)
O3C—C13C1.466 (5)C10G—H10M0.9900
O4C—C9C1.451 (5)C10G—H10N0.9900
O4C—C12C1.476 (5)C11G—C12G1.505 (8)
O6C—C1C1.438 (6)C11G—H11M0.9900
O6C—C4C1.446 (6)C11G—H11N0.9900
O7C—C17C1.399 (6)C12G—H12M0.9900
O7C—C20C1.438 (6)C12G—H12N0.9900
C1C—C2C1.511 (7)C13G—C14G1.502 (7)
C1C—H1E0.9900C13G—H13M0.9900
C1C—H1F0.9900C13G—H13N0.9900
C2C—C90C1.492 (16)C14G—C15G1.533 (7)
C2C—C3C1.495 (9)C14G—H14M0.9900
C2C—H2E0.9900C14G—H14N0.9900
C2C—H2F0.9900C15G—C16G1.517 (7)
C3C—C4C1.507 (9)C15G—H15M0.9900
C3C—H3E0.9900C15G—H15N0.9900
C3C—H3F0.9900C16G—H16M0.9900
C4C—C90C1.500 (16)C16G—H16N0.9900
C4C—H4E0.9900C90G—C91G1.48 (4)
C4C—H4F0.9900C90G—H90M0.9900
C5C—C6C1.515 (6)C90G—H90N0.9900
C5C—H5E0.9900C91G—H91M0.9900
C5C—H5F0.9900C91G—H91N0.9900
C6C—C7C1.525 (7)Cu1H—O5H1.882 (3)
C6C—H6E0.9900Cu1H—O1H1.931 (3)
C6C—H6F0.9900Cu1H—Cl2H2.3882 (13)
C7C—C8C1.519 (6)Cu1H—Cl1H2.4053 (13)
C7C—H7E0.9900Cu1H—Cl3H2.4526 (13)
C7C—H7F0.9900Cu2H—O5H1.892 (3)
C8C—H8E0.9900Cu2H—O2H1.960 (3)
C8C—H8F0.9900Cu2H—Cl4H2.3785 (12)
C9C—C10C1.505 (6)Cu2H—Cl6H2.3952 (13)
C9C—H9E0.9900Cu2H—Cl1H2.4104 (12)
C9C—H9F0.9900Cu3H—O5H1.893 (3)
C10C—C11C1.520 (7)Cu3H—O3H1.950 (3)
C10C—H10E0.9900Cu3H—Cl2H2.3692 (12)
C10C—H10F0.9900Cu3H—Cl5H2.3841 (13)
C11C—C12C1.520 (7)Cu3H—Cl4H2.4335 (13)
C11C—H11E0.9900Cu4H—O5H1.890 (3)
C11C—H11F0.9900Cu4H—O4H1.962 (3)
C12C—H12E0.9900Cu4H—Cl3H2.3581 (13)
C12C—H12F0.9900Cu4H—Cl5H2.4087 (12)
C13C—C14C1.513 (7)Cu4H—Cl6H2.4135 (13)
C13C—H13E0.9900O1H—H25H0.833 (19)
C13C—H13F0.9900O1H—H26H0.832 (19)
C14C—C15C1.487 (7)O2H—C90H1.437 (16)
C14C—H14E0.9900O2H—C5H1.451 (6)
C14C—H14F0.9900O2H—C8H1.459 (7)
C15C—C16C1.499 (7)O3H—C12H1.466 (5)
C15C—H15E0.9900O3H—C9H1.473 (5)
C15C—H15F0.9900O4H—C13H1.467 (6)
C16C—H16E0.9900O4H—C16H1.470 (5)
C16C—H16F0.9900O6H—C4H1.440 (6)
C17C—C18C1.509 (9)O6H—C1H1.447 (6)
C17C—H17E0.9900O7H—C20H1.444 (6)
C17C—H17F0.9900O7H—C17H1.447 (6)
C18C—C91C1.473 (17)C1H—C2H1.494 (7)
C18C—C19C1.474 (11)C1H—H1O0.9900
C18C—H18E0.9900C1H—H1P0.9900
C18C—H18F0.9900C2H—C3H1.492 (8)
C19C—C20C1.489 (10)C2H—H2O0.9900
C19C—H19E0.9900C2H—H2P0.9900
C19C—H19F0.9900C3H—C4H1.480 (8)
C20C—C91C1.482 (17)C3H—H3O0.9900
C20C—H20E0.9900C3H—H3P0.9900
C20C—H20F0.9900C4H—H4O0.9900
C90C—H90E0.9900C4H—H4P0.9900
C90C—H90F0.9900C5H—C6H1.500 (7)
C91C—H91E0.9900C5H—H5O0.9900
C91C—H91F0.9900C5H—H5P0.9900
Cu1D—O5D1.890 (3)C6H—C7H1.509 (9)
Cu1D—O1D1.954 (3)C6H—H6O0.9900
Cu1D—Cl2D2.3882 (13)C6H—H6P0.9900
Cu1D—Cl1D2.3920 (13)C7H—C90H1.510 (17)
Cu1D—Cl3D2.4050 (13)C7H—C8H1.522 (9)
Cu2D—O5D1.892 (3)C7H—H7O0.9900
Cu2D—O2D1.959 (3)C7H—H7P0.9900
Cu2D—Cl1D2.3826 (13)C8H—H8O0.9900
Cu2D—Cl6D2.4038 (13)C8H—H8P0.9900
Cu2D—Cl4D2.4389 (13)C9H—C10H1.507 (6)
Cu3D—O5D1.892 (3)C9H—H9O0.9900
Cu3D—O3D1.961 (3)C9H—H9P0.9900
Cu3D—Cl5D2.3772 (13)C10H—C11H1.521 (7)
Cu3D—Cl4D2.3921 (13)C10H—H10O0.9900
Cu3D—Cl2D2.4114 (13)C10H—H10P0.9900
Cu4D—O5D1.889 (3)C11H—C12H1.507 (6)
Cu4D—O4D1.961 (3)C11H—H11O0.9900
Cu4D—Cl3D2.3753 (13)C11H—H11P0.9900
Cu4D—Cl5D2.3777 (12)C12H—H12O0.9900
Cu4D—Cl6D2.4318 (13)C12H—H12P0.9900
O1D—C4D1.460 (6)C13H—C14H1.503 (7)
O1D—C1D1.470 (6)C13H—H13O0.9900
O2D—C8D1.465 (5)C13H—H13P0.9900
O2D—C5D1.469 (5)C14H—C15H1.515 (8)
O3D—C90D1.428 (14)C14H—H14O0.9900
O3D—C9D1.454 (6)C14H—H14P0.9900
O3D—C12D1.469 (7)C15H—C16H1.501 (7)
O4D—C13D1.467 (5)C15H—H15O0.9900
O4D—C16D1.467 (5)C15H—H15P0.9900
C1D—C2D1.494 (9)C16H—H16O0.9900
C1D—C91D1.496 (12)C16H—H16P0.9900
C1D—H1G0.9900C17H—C18H1.475 (8)
C1D—H1H0.9900C17H—H17O0.9900
C2D—C3D1.547 (10)C17H—H17P0.9900
C2D—H2G0.9900C18H—C19H1.405 (8)
C2D—H2H0.9900C18H—H18O0.9900
C3D—C91D1.461 (12)C18H—H18P0.9900
C3D—C4D1.512 (8)C19H—C20H1.490 (7)
C3D—H3G0.9900C19H—H19O0.9900
C3D—H3H0.9900C19H—H19P0.9900
C4D—H4G0.9900C20H—H20O0.9900
C4D—H4H0.9900C20H—H20P0.9900
C5D—C6D1.522 (6)C90H—H90O0.9900
C5D—H5G0.9900C90H—H90P0.9900
C5D—H5H0.9900Cu1I—O5I1.884 (3)
C6D—C7D1.510 (7)Cu1I—O1I1.927 (3)
C6D—H6G0.9900Cu1I—Cl6I2.4059 (13)
C6D—H6H0.9900Cu1I—Cl1I2.4075 (12)
C7D—C8D1.517 (7)Cu1I—Cl4I2.4152 (12)
C7D—H7G0.9900Cu2I—O5I1.891 (3)
C7D—H7H0.9900Cu2I—O2I1.945 (3)
C8D—H8G0.9900Cu2I—Cl4I2.3786 (13)
C8D—H8H0.9900Cu2I—Cl5I2.3965 (13)
C9D—C10D1.523 (7)Cu2I—Cl3I2.4241 (13)
C9D—H9G0.9900Cu3I—O5I1.888 (3)
C9D—H9H0.9900Cu3I—O3I1.968 (3)
C10D—C11D1.501 (8)Cu3I—Cl2I2.3739 (13)
C10D—H10G0.9900Cu3I—Cl1I2.3896 (13)
C10D—H10H0.9900Cu3I—Cl3I2.4086 (13)
C11D—C90D1.456 (15)Cu4I—O5I1.892 (3)
C11D—C12D1.495 (9)Cu4I—O4I1.947 (3)
C11D—H11G0.9900Cu4I—Cl6I2.3575 (13)
C11D—H11H0.9900Cu4I—Cl5I2.4137 (13)
C12D—H12G0.9900Cu4I—Cl2I2.4143 (13)
C12D—H12H0.9900O1I—H25I0.840 (19)
C13D—C14D1.511 (7)O1I—H26I0.844 (19)
C13D—H13G0.9900O2I—C8I1.469 (5)
C13D—H13H0.9900O2I—C5I1.472 (5)
C14D—C15D1.531 (7)O3I—C13I1.455 (6)
C14D—H14G0.9900O3I—C16I1.460 (6)
C14D—H14H0.9900O4I—C9I1.469 (5)
C15D—C16D1.509 (7)O4I—C12I1.480 (5)
C15D—H15G0.9900O6I—C4I1.427 (6)
C15D—H15H0.9900O6I—C1I1.439 (6)
C16D—H16G0.9900O7I—C17I1.416 (7)
C16D—H16H0.9900O7I—C20I1.439 (6)
C90D—H90G0.9900C1I—C2I1.500 (7)
C90D—H90H0.9900C1I—H1Q0.9900
C91D—H91G0.9900C1I—H1R0.9900
C91D—H91H0.9900C2I—C3I1.524 (7)
Cu1E—O5E1.895 (3)C2I—H2Q0.9900
Cu1E—O1E1.935 (3)C2I—H2R0.9900
Cu1E—Cl2E2.3889 (13)C3I—C4I1.500 (7)
Cu1E—Cl3E2.3963 (13)C3I—H3Q0.9900
Cu1E—Cl1E2.4278 (13)C3I—H3R0.9900
Cu2E—O5E1.889 (3)C4I—H4Q0.9900
Cu2E—O2E1.961 (3)C4I—H4R0.9900
Cu2E—Cl1E2.3950 (13)C5I—C6I1.498 (6)
Cu2E—Cl4E2.4010 (12)C5I—H5Q0.9900
Cu2E—Cl6E2.4071 (13)C5I—H5R0.9900
Cu3E—O5E1.887 (3)C6I—C7I1.521 (7)
Cu3E—O3E1.935 (3)C6I—H6Q0.9900
Cu3E—Cl4E2.3838 (12)C6I—H6R0.9900
Cu3E—Cl2E2.4064 (13)C7I—C8I1.520 (7)
Cu3E—Cl5E2.4186 (13)C7I—H7Q0.9900
Cu4E—O5E1.892 (3)C7I—H7R0.9900
Cu4E—O4E1.951 (3)C8I—H8Q0.9900
Cu4E—Cl3E2.3826 (12)C8I—H8R0.9900
Cu4E—Cl6E2.4088 (12)C9I—C10I1.499 (7)
Cu4E—Cl5E2.4091 (13)C9I—H9I10.9900
O1E—H25E0.87 (4)C9I—H9I20.9900
O1E—H26E0.844 (14)C10I—C11I1.521 (7)
O2E—C8E1.442 (6)C10I—H10Q0.9900
O2E—C5E1.458 (6)C10I—H10R0.9900
O3E—C12E1.456 (6)C11I—C12I1.509 (7)
O3E—C9E1.461 (5)C11I—H11Q0.9900
O4E—C13E1.464 (5)C11I—H11R0.9900
O4E—C16E1.481 (5)C12I—H12Q0.9900
O6E—C4E1.442 (5)C12I—H12R0.9900
O6E—C1E1.450 (5)C13I—C14I1.507 (7)
C1E—C2E1.505 (7)C13I—H13Q0.9900
C1E—H1I0.9900C13I—H13R0.9900
C1E—H1J0.9900C14I—C90I1.489 (14)
C2E—C3E1.514 (7)C14I—C15I1.546 (9)
C2E—H2I0.9900C14I—H14Q0.9900
C2E—H2J0.9900C14I—H14R0.9900
C3E—C4E1.518 (7)C15I—C16I1.464 (8)
C3E—H3I0.9900C15I—H15Q0.9900
C3E—H3J0.9900C15I—H15R0.9900
C4E—H4I0.9900C16I—C90I1.477 (14)
C4E—H4J0.9900C16I—H16Q0.9900
C5E—C6E1.522 (7)C16I—H16R0.9900
C5E—H5I0.9900C17I—C18I1.482 (9)
C5E—H5J0.9900C17I—H17Q0.9900
C6E—C7E1.535 (8)C17I—H17R0.9900
C6E—H6I0.9900C18I—C19I1.542 (9)
C6E—H6J0.9900C18I—H18Q0.9900
C7E—C8E1.494 (7)C18I—H18R0.9900
C7E—H7I0.9900C19I—C20I1.509 (8)
C7E—H7J0.9900C19I—H19Q0.9900
C8E—H8I0.9900C19I—H19R0.9900
C8E—H8J0.9900C20I—H20Q0.9900
C9E—C10E1.511 (7)C20I—H20R0.9900
C9E—H9I0.9900C90I—H90Q0.9900
C9E—H9J0.9900C90I—H90R0.9900
Cl5A—Cu4A—O5A—Cu3A5.09 (13)O2E—C5E—C6E—C7E18.1 (6)
Cl6A—Cu4A—O5A—Cu3A119.49 (13)C5E—C6E—C7E—C8E5.7 (6)
Cl3A—Cu4A—O5A—Cu3A119.00 (13)C5E—O2E—C8E—C7E40.8 (6)
Cl5A—Cu4A—O5A—Cu2A126.03 (14)Cu2E—O2E—C8E—C7E179.4 (3)
Cl6A—Cu4A—O5A—Cu2A1.46 (13)C6E—C7E—C8E—O2E28.0 (6)
Cl3A—Cu4A—O5A—Cu2A120.05 (13)C12E—O3E—C9E—C10E4.5 (6)
Cl5A—Cu4A—O5A—Cu1A113.85 (13)Cu3E—O3E—C9E—C10E145.6 (4)
Cl6A—Cu4A—O5A—Cu1A121.57 (13)O3E—C9E—C10E—C11E26.5 (6)
Cl3A—Cu4A—O5A—Cu1A0.06 (12)C9E—C10E—C11E—C12E37.6 (6)
Cl2A—Cu3A—O5A—Cu4A119.12 (14)C9E—O3E—C12E—C11E19.5 (5)
Cl5A—Cu3A—O5A—Cu4A5.08 (13)Cu3E—O3E—C12E—C11E169.4 (3)
Cl4A—Cu3A—O5A—Cu4A118.56 (14)C10E—C11E—C12E—O3E35.1 (6)
Cl2A—Cu3A—O5A—Cu2A120.73 (14)C16E—O4E—C13E—C14E9.3 (5)
Cl5A—Cu3A—O5A—Cu2A125.23 (14)Cu4E—O4E—C13E—C14E128.7 (3)
Cl4A—Cu3A—O5A—Cu2A1.58 (13)O4E—C13E—C14E—C15E31.0 (5)
Cl2A—Cu3A—O5A—Cu1A0.09 (12)C13E—C14E—C15E—C16E40.6 (5)
Cl5A—Cu3A—O5A—Cu1A114.13 (13)C13E—O4E—C16E—C15E16.1 (5)
Cl4A—Cu3A—O5A—Cu1A122.22 (13)Cu4E—O4E—C16E—C15E154.7 (3)
Cl1A—Cu2A—O5A—Cu4A112.59 (14)C14E—C15E—C16E—O4E34.8 (5)
Cl4A—Cu2A—O5A—Cu4A118.65 (14)C20E—O7E—C17E—C18E27.0 (12)
Cl6A—Cu2A—O5A—Cu4A1.44 (13)O7E—C17E—C18E—C19E36.1 (11)
Cl1A—Cu2A—O5A—Cu3A127.19 (14)C17E—C18E—C19E—C20E31.8 (12)
Cl4A—Cu2A—O5A—Cu3A1.58 (12)C17E—O7E—C20E—C19E6.6 (13)
Cl6A—Cu2A—O5A—Cu3A118.79 (14)C18E—C19E—C20E—O7E16.3 (13)
Cl1A—Cu2A—O5A—Cu1A7.16 (13)C93E—O90E—C90E—C91E0 (4)
Cl4A—Cu2A—O5A—Cu1A121.60 (14)O90E—C90E—C91E—C92E17 (4)
Cl6A—Cu2A—O5A—Cu1A121.19 (14)C90E—C91E—C92E—C93E26 (3)
Cl2A—Cu1A—O5A—Cu4A119.16 (13)C90E—O90E—C93E—C92E16 (4)
Cl1A—Cu1A—O5A—Cu4A112.62 (13)C91E—C92E—C93E—O90E26 (3)
Cl3A—Cu1A—O5A—Cu4A0.06 (12)Cl3F—Cu1F—O5F—Cu3F117.93 (13)
Cl2A—Cu1A—O5A—Cu3A0.09 (12)Cl2F—Cu1F—O5F—Cu3F1.79 (12)
Cl1A—Cu1A—O5A—Cu3A128.13 (14)Cl1F—Cu1F—O5F—Cu3F121.48 (13)
Cl3A—Cu1A—O5A—Cu3A119.32 (13)Cl3F—Cu1F—O5F—Cu2F121.44 (14)
Cl2A—Cu1A—O5A—Cu2A121.14 (14)Cl2F—Cu1F—O5F—Cu2F118.85 (14)
Cl1A—Cu1A—O5A—Cu2A7.09 (13)Cl1F—Cu1F—O5F—Cu2F0.84 (12)
Cl3A—Cu1A—O5A—Cu2A119.64 (14)Cl3F—Cu1F—O5F—Cu4F1.15 (12)
C4A—O1A—C1A—C2A21.8 (6)Cl2F—Cu1F—O5F—Cu4F120.86 (13)
Cu1A—O1A—C1A—C2A173.0 (4)Cl1F—Cu1F—O5F—Cu4F119.44 (13)
O1A—C1A—C2A—C3A1.5 (7)O90F—Cu3F—O5F—Cu1F114.8 (19)
C1A—C2A—C3A—C4A22.8 (7)Cl5F—Cu3F—O5F—Cu1F115.40 (13)
C1A—O1A—C4A—C3A35.9 (6)Cl2F—Cu3F—O5F—Cu1F1.80 (12)
Cu1A—O1A—C4A—C3A173.4 (3)Cl4F—Cu3F—O5F—Cu1F119.26 (13)
C2A—C3A—C4A—O1A35.5 (6)O90F—Cu3F—O5F—Cu2F123.4 (19)
C8A—O2A—C5A—C6A24.9 (5)Cl5F—Cu3F—O5F—Cu2F122.74 (13)
Cu2A—O2A—C5A—C6A168.1 (3)Cl2F—Cu3F—O5F—Cu2F120.06 (13)
O2A—C5A—C6A—C7A39.1 (5)Cl4F—Cu3F—O5F—Cu2F2.60 (12)
C5A—C6A—C7A—C8A39.0 (5)O90F—Cu3F—O5F—Cu4F4.2 (19)
C5A—O2A—C8A—C7A0.4 (5)Cl5F—Cu3F—O5F—Cu4F3.52 (12)
Cu2A—O2A—C8A—C7A143.5 (3)Cl2F—Cu3F—O5F—Cu4F120.73 (13)
C6A—C7A—C8A—O2A24.2 (5)Cl4F—Cu3F—O5F—Cu4F121.81 (13)
C12A—O3A—C9A—C10A6.1 (8)Cl1F—Cu2F—O5F—Cu1F0.86 (13)
C91A—O3A—C9A—C10A25.8 (15)Cl4F—Cu2F—O5F—Cu1F118.20 (14)
Cu3A—O3A—C9A—C10A179.2 (3)Cl6F—Cu2F—O5F—Cu1F126.46 (14)
O3A—C9A—C10A—C11A11.5 (8)Cl1F—Cu2F—O5F—Cu3F121.65 (13)
O3A—C9A—C10A—C90A2.9 (19)Cl4F—Cu2F—O5F—Cu3F2.59 (12)
C90A—C10A—C11A—C12A45 (5)Cl6F—Cu2F—O5F—Cu3F112.75 (13)
C9A—C10A—C11A—C12A22.6 (11)Cl1F—Cu2F—O5F—Cu4F119.21 (13)
C91A—O3A—C12A—C11A78 (3)Cl4F—Cu2F—O5F—Cu4F121.73 (13)
C9A—O3A—C12A—C11A21.9 (11)Cl6F—Cu2F—O5F—Cu4F6.39 (12)
Cu3A—O3A—C12A—C11A164.1 (7)Cl3F—Cu4F—O5F—Cu1F1.16 (12)
C10A—C11A—C12A—O3A27.6 (12)Cl6F—Cu4F—O5F—Cu1F127.97 (13)
C16A—O4A—C13A—C14A13.7 (5)Cl5F—Cu4F—O5F—Cu1F115.83 (13)
Cu4A—O4A—C13A—C14A122.7 (3)Cl3F—Cu4F—O5F—Cu3F118.13 (13)
O4A—C13A—C14A—C15A33.2 (5)Cl6F—Cu4F—O5F—Cu3F112.74 (13)
C13A—C14A—C15A—C16A39.8 (5)Cl5F—Cu4F—O5F—Cu3F3.46 (12)
C13A—O4A—C16A—C15A11.9 (5)Cl3F—Cu4F—O5F—Cu2F122.67 (13)
Cu4A—O4A—C16A—C15A146.2 (3)Cl6F—Cu4F—O5F—Cu2F6.46 (12)
C14A—C15A—C16A—O4A31.8 (5)Cl5F—Cu4F—O5F—Cu2F122.66 (13)
C11A—C10A—C90A—C91A87 (7)C4F—O6F—C1F—C90F25.2 (15)
C9A—C10A—C90A—C91A29 (4)C4F—O6F—C1F—C2F0.0 (8)
C12A—O3A—C91A—C90A51.3 (19)O6F—C1F—C2F—C3F18.8 (8)
C9A—O3A—C91A—C90A41 (3)C90F—C1F—C2F—C3F78 (2)
Cu3A—O3A—C91A—C90A166.2 (19)C1F—C2F—C3F—C4F29.4 (8)
C10A—C90A—C91A—O3A42 (4)C1F—C2F—C3F—C90F74 (2)
Cl2B—Cu1B—O5B—Cu3B0.03 (13)C1F—O6F—C4F—C3F18.9 (8)
Cl1B—Cu1B—O5B—Cu3B124.53 (14)C2F—C3F—C4F—O6F30.0 (8)
Cl3B—Cu1B—O5B—Cu3B121.62 (14)C90F—C3F—C4F—O6F5.5 (16)
Cl2B—Cu1B—O5B—Cu2B119.84 (13)C8F—O2F—C5F—C6F22.8 (5)
Cl1B—Cu1B—O5B—Cu2B4.72 (13)Cu2F—O2F—C5F—C6F163.5 (3)
Cl3B—Cu1B—O5B—Cu2B118.58 (14)O2F—C5F—C6F—C7F37.8 (5)
Cl2B—Cu1B—O5B—Cu4B120.25 (13)C5F—C6F—C7F—C8F38.8 (5)
Cl1B—Cu1B—O5B—Cu4B115.19 (13)C5F—O2F—C8F—C7F2.2 (5)
Cl3B—Cu1B—O5B—Cu4B1.34 (12)Cu2F—O2F—C8F—C7F139.1 (3)
Cl2B—Cu3B—O5B—Cu1B0.03 (13)C6F—C7F—C8F—O2F25.4 (5)
Cl5B—Cu3B—O5B—Cu1B125.85 (14)C12F—O4F—C9F—C10F13.7 (5)
Cl4B—Cu3B—O5B—Cu1B116.41 (14)Cu4F—O4F—C9F—C10F156.4 (3)
Cl2B—Cu3B—O5B—Cu2B119.75 (13)O4F—C9F—C10F—C11F33.2 (5)
Cl5B—Cu3B—O5B—Cu2B114.43 (13)C9F—C10F—C11F—C12F39.7 (5)
Cl4B—Cu3B—O5B—Cu2B3.32 (12)C9F—O4F—C12F—C11F11.3 (5)
Cl2B—Cu3B—O5B—Cu4B120.66 (13)Cu4F—O4F—C12F—C11F132.0 (4)
Cl5B—Cu3B—O5B—Cu4B5.16 (12)C10F—C11F—C12F—O4F31.4 (5)
Cl4B—Cu3B—O5B—Cu4B122.90 (13)C16F—O90F—C13F—O3F76 (2)
Cl4B—Cu2B—O5B—Cu1B116.64 (13)Cu3F—O90F—C13F—O3F81 (4)
Cl6B—Cu2B—O5B—Cu1B125.85 (13)C16F—O90F—C13F—C14F18 (3)
Cl1B—Cu2B—O5B—Cu1B4.70 (12)Cu3F—O90F—C13F—C14F175.6 (18)
Cl4B—Cu2B—O5B—Cu3B3.37 (13)C16F—O3F—C13F—O90F74 (2)
Cl6B—Cu2B—O5B—Cu3B114.14 (13)Cu3F—O3F—C13F—O90F68 (2)
Cl1B—Cu2B—O5B—Cu3B124.71 (13)C16F—O3F—C13F—C14F18.2 (6)
Cl4B—Cu2B—O5B—Cu4B122.99 (13)Cu3F—O3F—C13F—C14F160.3 (3)
Cl6B—Cu2B—O5B—Cu4B5.48 (12)O90F—C13F—C14F—C15F28.4 (17)
Cl1B—Cu2B—O5B—Cu4B115.67 (13)O3F—C13F—C14F—C15F6.3 (6)
Cl3B—Cu4B—O5B—Cu1B1.38 (12)C13F—C14F—C15F—C16F26.9 (6)
Cl5B—Cu4B—O5B—Cu1B125.60 (13)C13F—O90F—C16F—O3F76 (2)
Cl6B—Cu4B—O5B—Cu1B125.33 (13)Cu3F—O90F—C16F—O3F80 (4)
Cl3B—Cu4B—O5B—Cu3B121.87 (13)C13F—O90F—C16F—C15F1 (3)
Cl5B—Cu4B—O5B—Cu3B5.11 (12)Cu3F—O90F—C16F—C15F156 (2)
Cl6B—Cu4B—O5B—Cu3B114.18 (13)C13F—O3F—C16F—O90F74 (2)
Cl3B—Cu4B—O5B—Cu2B118.50 (13)Cu3F—O3F—C16F—O90F65 (2)
Cl5B—Cu4B—O5B—Cu2B114.52 (13)C13F—O3F—C16F—C15F35.1 (5)
Cl6B—Cu4B—O5B—Cu2B5.45 (12)Cu3F—O3F—C16F—C15F174.7 (3)
C4B—O6B—C1B—C2B6.9 (6)C14F—C15F—C16F—O90F16.4 (19)
O6B—C1B—C2B—C3B24.0 (6)C14F—C15F—C16F—O3F38.0 (5)
C1B—C2B—C3B—C4B31.5 (6)C20F—O7F—C17F—C18F41.3 (5)
C1B—O6B—C4B—C3B13.3 (7)O7F—C17F—C18F—C19F24.3 (6)
C2B—C3B—C4B—O6B28.0 (6)C17F—C18F—C19F—C20F0.8 (6)
C8B—O2B—C5B—C6B42.7 (5)C17F—O7F—C20F—C19F41.7 (6)
Cu2B—O2B—C5B—C6B177.7 (3)C18F—C19F—C20F—O7F25.5 (6)
O2B—C5B—C6B—C7B28.0 (5)O6F—C1F—C90F—C3F20 (2)
C5B—C6B—C7B—C8B4.2 (6)C2F—C1F—C90F—C3F70.8 (17)
C5B—O2B—C8B—C7B40.0 (5)C2F—C3F—C90F—C1F74.3 (17)
Cu2B—O2B—C8B—C7B178.6 (3)C4F—C3F—C90F—C1F9 (2)
C6B—C7B—C8B—O2B21.2 (6)Cl2G—Cu1G—O5G—Cu4G115.86 (13)
C12B—O3B—C9B—C10B19.2 (5)Cl1G—Cu1G—O5G—Cu4G120.53 (13)
Cu3B—O3B—C9B—C10B177.0 (3)Cl3G—Cu1G—O5G—Cu4G1.55 (12)
O3B—C9B—C10B—C11B36.6 (5)Cl2G—Cu1G—O5G—Cu3G2.58 (13)
C9B—C10B—C11B—C12B39.9 (5)Cl1G—Cu1G—O5G—Cu3G121.02 (14)
C9B—O3B—C12B—C11B5.9 (5)Cl3G—Cu1G—O5G—Cu3G120.00 (14)
Cu3B—O3B—C12B—C11B153.1 (3)Cl2G—Cu1G—O5G—Cu2G122.97 (14)
C10B—C11B—C12B—O3B28.4 (5)Cl1G—Cu1G—O5G—Cu2G0.64 (13)
C16B—O4B—C13B—C14B9.0 (5)Cl3G—Cu1G—O5G—Cu2G119.62 (14)
Cu4B—O4B—C13B—C14B132.4 (3)Cl5G—Cu4G—O5G—Cu1G118.30 (13)
O4B—C13B—C14B—C15B31.8 (5)Cl3G—Cu4G—O5G—Cu1G1.57 (12)
C13B—C14B—C15B—C16B42.0 (5)Cl6G—Cu4G—O5G—Cu1G123.81 (13)
C13B—O4B—C16B—C15B17.8 (5)Cl5G—Cu4G—O5G—Cu3G0.07 (13)
Cu4B—O4B—C16B—C15B158.8 (3)Cl3G—Cu4G—O5G—Cu3G119.80 (13)
C14B—C15B—C16B—O4B36.9 (5)Cl6G—Cu4G—O5G—Cu3G117.96 (14)
C20B—O7B—C17B—C18B2.4 (6)Cl5G—Cu4G—O5G—Cu2G120.80 (14)
O7B—C17B—C18B—C90B8.6 (8)Cl3G—Cu4G—O5G—Cu2G119.33 (14)
O7B—C17B—C18B—C19B22.1 (6)Cl6G—Cu4G—O5G—Cu2G2.91 (13)
C90B—C18B—C19B—C20B66.8 (11)Cl2G—Cu3G—O5G—Cu1G2.57 (13)
C17B—C18B—C19B—C20B33.2 (7)Cl4G—Cu3G—O5G—Cu1G124.01 (14)
C17B—O7B—C20B—C90B13.0 (8)Cl5G—Cu3G—O5G—Cu1G118.29 (14)
C17B—O7B—C20B—C19B18.8 (6)Cl2G—Cu3G—O5G—Cu4G115.66 (14)
C18B—C19B—C20B—O7B32.6 (7)Cl4G—Cu3G—O5G—Cu4G117.76 (13)
C18B—C19B—C20B—C90B67.3 (11)Cl5G—Cu3G—O5G—Cu4G0.07 (13)
O7B—C20B—C90B—C18B18.3 (11)Cl2G—Cu3G—O5G—Cu2G123.08 (14)
C19B—C20B—C90B—C18B71.4 (11)Cl4G—Cu3G—O5G—Cu2G3.49 (13)
C19B—C18B—C90B—C20B71.5 (11)Cl5G—Cu3G—O5G—Cu2G121.19 (14)
C17B—C18B—C90B—C20B16.4 (11)Cl1G—Cu2G—O5G—Cu1G0.64 (13)
Cl2C—Cu1C—O5C—Cu3C1.62 (12)Cl6G—Cu2G—O5G—Cu1G122.97 (14)
Cl3C—Cu1C—O5C—Cu3C119.29 (13)Cl4G—Cu2G—O5G—Cu1G123.10 (14)
Cl1C—Cu1C—O5C—Cu3C121.95 (13)Cl1G—Cu2G—O5G—Cu4G119.39 (14)
Cl2C—Cu1C—O5C—Cu2C118.25 (14)Cl6G—Cu2G—O5G—Cu4G2.94 (13)
Cl3C—Cu1C—O5C—Cu2C120.84 (14)Cl4G—Cu2G—O5G—Cu4G116.87 (14)
Cl1C—Cu1C—O5C—Cu2C2.08 (12)Cl1G—Cu2G—O5G—Cu3G120.28 (14)
Cl2C—Cu1C—O5C—Cu4C120.57 (13)Cl6G—Cu2G—O5G—Cu3G117.39 (14)
Cl3C—Cu1C—O5C—Cu4C0.34 (12)Cl4G—Cu2G—O5G—Cu3G3.46 (13)
Cl1C—Cu1C—O5C—Cu4C119.11 (13)C4G—O1G—C1G—C2G4.2 (5)
Cl5C—Cu3C—O5C—Cu1C119.95 (13)Cu1G—O1G—C1G—C2G136.3 (3)
Cl2C—Cu3C—O5C—Cu1C1.62 (12)O1G—C1G—C2G—C3G27.3 (5)
Cl4C—Cu3C—O5C—Cu1C115.93 (13)C1G—C2G—C3G—C4G39.6 (5)
Cl5C—Cu3C—O5C—Cu2C118.96 (13)C1G—O1G—C4G—C3G21.0 (5)
Cl2C—Cu3C—O5C—Cu2C119.46 (13)Cu1G—O1G—C4G—C3G160.8 (3)
Cl4C—Cu3C—O5C—Cu2C5.16 (12)C2G—C3G—C4G—O1G37.2 (5)
Cl5C—Cu3C—O5C—Cu4C1.00 (12)C8G—O2G—C5G—C90G0.1 (10)
Cl2C—Cu3C—O5C—Cu4C120.58 (13)Cu2G—O2G—C5G—C90G153.2 (9)
Cl4C—Cu3C—O5C—Cu4C125.12 (13)C8G—O2G—C5G—C6G23.5 (6)
Cl1C—Cu2C—O5C—Cu1C2.14 (13)Cu2G—O2G—C5G—C6G176.8 (4)
Cl4C—Cu2C—O5C—Cu1C114.74 (14)O2G—C5G—C6G—C7G37.0 (8)
Cl6C—Cu2C—O5C—Cu1C127.07 (14)C90G—C5G—C6G—C7G53 (4)
Cl1C—Cu2C—O5C—Cu3C122.05 (13)C5G—C6G—C7G—C8G36.8 (9)
Cl4C—Cu2C—O5C—Cu3C5.17 (12)C5G—O2G—C8G—C7G0.6 (7)
Cl6C—Cu2C—O5C—Cu3C113.02 (13)Cu2G—O2G—C8G—C7G153.6 (5)
Cl1C—Cu2C—O5C—Cu4C118.54 (13)C5G—O2G—C8G—C91G30.5 (11)
Cl4C—Cu2C—O5C—Cu4C124.59 (13)Cu2G—O2G—C8G—C91G176.5 (10)
Cl6C—Cu2C—O5C—Cu4C6.40 (12)C6G—C7G—C8G—O2G23.7 (9)
C4C—O6C—C1C—C2C13.4 (6)C6G—C7G—C8G—C91G59 (2)
O6C—C1C—C2C—C90C16.0 (19)C12G—O3G—C9G—C10G16.7 (5)
O6C—C1C—C2C—C3C32.5 (6)Cu3G—O3G—C9G—C10G157.8 (3)
C90C—C2C—C3C—C4C78 (3)O3G—C9G—C10G—C11G8.4 (6)
C1C—C2C—C3C—C4C38.8 (7)C9G—C10G—C11G—C12G29.1 (6)
C1C—O6C—C4C—C90C6.1 (19)C9G—O3G—C12G—C11G35.2 (6)
C1C—O6C—C4C—C3C11.3 (6)Cu3G—O3G—C12G—C11G174.2 (3)
C2C—C3C—C4C—O6C31.6 (7)C10G—C11G—C12G—O3G39.4 (6)
C2C—C3C—C4C—C90C78 (3)C16G—O4G—C13G—C14G14.0 (5)
C8C—O2C—C5C—C6C25.9 (5)Cu4G—O4G—C13G—C14G122.6 (3)
Cu2C—O2C—C5C—C6C167.1 (3)O4G—C13G—C14G—C15G34.6 (5)
O2C—C5C—C6C—C7C39.9 (5)C13G—C14G—C15G—C16G41.7 (5)
C5C—C6C—C7C—C8C39.0 (5)C13G—O4G—C16G—C15G12.7 (5)
C5C—O2C—C8C—C7C1.3 (5)Cu4G—O4G—C16G—C15G147.3 (3)
Cu2C—O2C—C8C—C7C143.8 (3)C14G—C15G—C16G—O4G33.6 (5)
C6C—C7C—C8C—O2C23.7 (5)O2G—C5G—C90G—C91G31.7 (17)
C12C—O4C—C9C—C10C18.9 (5)C6G—C5G—C90G—C91G64 (3)
Cu4C—O4C—C9C—C10C161.7 (3)C5G—C90G—C91G—C8G50.0 (18)
O4C—C9C—C10C—C11C36.7 (5)O2G—C8G—C91G—C90G49.2 (17)
C9C—C10C—C11C—C12C40.1 (5)C7G—C8G—C91G—C90G55 (2)
C9C—O4C—C12C—C11C6.5 (5)Cl2H—Cu1H—O5H—Cu4H120.99 (14)
Cu4C—O4C—C12C—C11C137.2 (3)Cl1H—Cu1H—O5H—Cu4H113.78 (13)
C10C—C11C—C12C—O4C28.8 (5)Cl3H—Cu1H—O5H—Cu4H0.38 (12)
C16C—O3C—C13C—C14C4.4 (6)Cl2H—Cu1H—O5H—Cu2H118.65 (13)
Cu3C—O3C—C13C—C14C166.0 (3)Cl1H—Cu1H—O5H—Cu2H6.58 (12)
O3C—C13C—C14C—C15C17.0 (6)Cl3H—Cu1H—O5H—Cu2H120.74 (14)
C13C—C14C—C15C—C16C31.1 (6)Cl2H—Cu1H—O5H—Cu3H1.55 (12)
C13C—O3C—C16C—C15C23.8 (6)Cl1H—Cu1H—O5H—Cu3H126.78 (13)
Cu3C—O3C—C16C—C15C176.8 (4)Cl3H—Cu1H—O5H—Cu3H119.06 (14)
C14C—C15C—C16C—O3C33.8 (6)Cl3H—Cu4H—O5H—Cu1H0.40 (13)
C20C—O7C—C17C—C18C5.5 (8)Cl5H—Cu4H—O5H—Cu1H125.15 (14)
O7C—C17C—C18C—C91C9 (3)Cl6H—Cu4H—O5H—Cu1H124.21 (13)
O7C—C17C—C18C—C19C26.3 (11)Cl3H—Cu4H—O5H—Cu2H120.95 (13)
C91C—C18C—C19C—C20C78 (3)Cl5H—Cu4H—O5H—Cu2H114.30 (13)
C17C—C18C—C19C—C20C36.1 (12)Cl6H—Cu4H—O5H—Cu2H3.66 (12)
C17C—O7C—C20C—C91C0 (3)Cl3H—Cu4H—O5H—Cu3H119.55 (13)
C17C—O7C—C20C—C19C17.3 (9)Cl5H—Cu4H—O5H—Cu3H5.21 (12)
C18C—C19C—C20C—O7C33.2 (11)Cl6H—Cu4H—O5H—Cu3H115.84 (13)
C18C—C19C—C20C—C91C78 (3)Cl4H—Cu2H—O5H—Cu1H117.42 (13)
C3C—C2C—C90C—C4C80 (3)Cl6H—Cu2H—O5H—Cu1H124.81 (13)
C1C—C2C—C90C—C4C12 (3)Cl1H—Cu2H—O5H—Cu1H6.57 (12)
O6C—C4C—C90C—C2C4 (3)Cl4H—Cu2H—O5H—Cu4H121.46 (13)
C3C—C4C—C90C—C2C79 (3)Cl6H—Cu2H—O5H—Cu4H3.69 (12)
C19C—C18C—C91C—C20C80 (3)Cl1H—Cu2H—O5H—Cu4H114.55 (13)
C17C—C18C—C91C—C20C9 (5)Cl4H—Cu2H—O5H—Cu3H2.63 (13)
O7C—C20C—C91C—C18C6 (5)Cl6H—Cu2H—O5H—Cu3H115.14 (13)
C19C—C20C—C91C—C18C79 (3)Cl1H—Cu2H—O5H—Cu3H126.62 (13)
Cl3D—Cu4D—O5D—Cu1D2.16 (12)Cl2H—Cu3H—O5H—Cu1H1.56 (13)
Cl5D—Cu4D—O5D—Cu1D119.38 (13)Cl5H—Cu3H—O5H—Cu1H125.88 (13)
Cl6D—Cu4D—O5D—Cu1D124.26 (13)Cl4H—Cu3H—O5H—Cu1H117.56 (14)
Cl3D—Cu4D—O5D—Cu2D118.22 (14)Cl2H—Cu3H—O5H—Cu4H122.18 (13)
Cl5D—Cu4D—O5D—Cu2D120.24 (14)Cl5H—Cu3H—O5H—Cu4H5.26 (12)
Cl6D—Cu4D—O5D—Cu2D3.88 (13)Cl4H—Cu3H—O5H—Cu4H121.82 (13)
Cl3D—Cu4D—O5D—Cu3D121.23 (13)Cl2H—Cu3H—O5H—Cu2H118.58 (13)
Cl5D—Cu4D—O5D—Cu3D0.31 (12)Cl5H—Cu3H—O5H—Cu2H113.98 (13)
Cl6D—Cu4D—O5D—Cu3D116.67 (13)Cl4H—Cu3H—O5H—Cu2H2.58 (12)
Cl2D—Cu1D—O5D—Cu4D118.28 (13)C4H—O6H—C1H—C2H0.0 (7)
Cl1D—Cu1D—O5D—Cu4D119.45 (13)O6H—C1H—C2H—C3H18.0 (7)
Cl3D—Cu1D—O5D—Cu4D2.13 (12)C1H—C2H—C3H—C4H28.7 (7)
Cl2D—Cu1D—O5D—Cu2D120.93 (14)C1H—O6H—C4H—C3H18.2 (7)
Cl1D—Cu1D—O5D—Cu2D1.34 (13)C2H—C3H—C4H—O6H29.0 (7)
Cl3D—Cu1D—O5D—Cu2D118.66 (14)C90H—O2H—C5H—C6H13.0 (12)
Cl2D—Cu1D—O5D—Cu3D0.24 (13)C8H—O2H—C5H—C6H41.7 (6)
Cl1D—Cu1D—O5D—Cu3D122.51 (14)Cu2H—O2H—C5H—C6H177.6 (3)
Cl3D—Cu1D—O5D—Cu3D120.18 (14)O2H—C5H—C6H—C7H36.7 (6)
Cl1D—Cu2D—O5D—Cu4D118.48 (14)C5H—C6H—C7H—C90H44.7 (11)
Cl6D—Cu2D—O5D—Cu4D3.92 (13)C5H—C6H—C7H—C8H19.2 (8)
Cl4D—Cu2D—O5D—Cu4D118.78 (14)C90H—O2H—C8H—C7H70.8 (17)
Cl1D—Cu2D—O5D—Cu1D1.34 (13)C5H—O2H—C8H—C7H28.6 (7)
Cl6D—Cu2D—O5D—Cu1D123.74 (14)Cu2H—O2H—C8H—C7H168.7 (4)
Cl4D—Cu2D—O5D—Cu1D121.40 (14)C6H—C7H—C8H—O2H5.0 (8)
Cl1D—Cu2D—O5D—Cu3D122.23 (14)C90H—C7H—C8H—O2H69.8 (16)
Cl6D—Cu2D—O5D—Cu3D115.37 (13)C12H—O3H—C9H—C10H18.1 (5)
Cl4D—Cu2D—O5D—Cu3D0.51 (12)Cu3H—O3H—C9H—C10H167.8 (3)
Cl5D—Cu3D—O5D—Cu4D0.31 (12)O3H—C9H—C10H—C11H36.6 (5)
Cl4D—Cu3D—O5D—Cu4D120.14 (13)C9H—C10H—C11H—C12H41.5 (5)
Cl2D—Cu3D—O5D—Cu4D118.70 (13)C9H—O3H—C12H—C11H8.2 (5)
Cl5D—Cu3D—O5D—Cu1D118.77 (14)Cu3H—O3H—C12H—C11H143.4 (3)
Cl4D—Cu3D—O5D—Cu1D121.39 (14)C10H—C11H—C12H—O3H30.8 (5)
Cl2D—Cu3D—O5D—Cu1D0.23 (13)C16H—O4H—C13H—C14H13.8 (6)
Cl5D—Cu3D—O5D—Cu2D120.35 (13)Cu4H—O4H—C13H—C14H124.5 (4)
Cl4D—Cu3D—O5D—Cu2D0.52 (13)O4H—C13H—C14H—C15H34.9 (5)
Cl2D—Cu3D—O5D—Cu2D120.64 (14)C13H—C14H—C15H—C16H42.6 (5)
C4D—O1D—C1D—C2D6.7 (6)C13H—O4H—C16H—C15H13.1 (5)
Cu1D—O1D—C1D—C2D143.8 (5)Cu4H—O4H—C16H—C15H151.0 (3)
C4D—O1D—C1D—C91D33.7 (7)C14H—C15H—C16H—O4H34.3 (5)
Cu1D—O1D—C1D—C91D170.8 (6)C20H—O7H—C17H—C18H9.2 (7)
O1D—C1D—C2D—C3D15.2 (8)O7H—C17H—C18H—C19H2.9 (9)
C91D—C1D—C2D—C3D64.9 (14)C17H—C18H—C19H—C20H4.2 (10)
C1D—C2D—C3D—C91D69.9 (13)C17H—O7H—C20H—C19H11.5 (7)
C1D—C2D—C3D—C4D30.4 (7)C18H—C19H—C20H—O7H9.8 (9)
C1D—O1D—C4D—C3D26.4 (5)C5H—O2H—C90H—C7H15.8 (18)
Cu1D—O1D—C4D—C3D163.0 (3)C8H—O2H—C90H—C7H73.6 (15)
C91D—C3D—C4D—O1D7.8 (8)Cu2H—O2H—C90H—C7H152.0 (8)
C2D—C3D—C4D—O1D34.9 (6)C6H—C7H—C90H—O2H37.4 (16)
C8D—O2D—C5D—C6D22.1 (5)C8H—C7H—C90H—O2H73.7 (15)
Cu2D—O2D—C5D—C6D172.5 (3)Cl6I—Cu1I—O5I—Cu3I119.79 (13)
O2D—C5D—C6D—C7D36.3 (5)Cl1I—Cu1I—O5I—Cu3I0.07 (12)
C5D—C6D—C7D—C8D37.0 (5)Cl4I—Cu1I—O5I—Cu3I120.60 (13)
C5D—O2D—C8D—C7D1.0 (5)Cl6I—Cu1I—O5I—Cu2I120.85 (14)
Cu2D—O2D—C8D—C7D149.3 (3)Cl1I—Cu1I—O5I—Cu2I119.43 (14)
C6D—C7D—C8D—O2D24.0 (5)Cl4I—Cu1I—O5I—Cu2I1.24 (12)
C90D—O3D—C9D—C10D3.5 (11)Cl6I—Cu1I—O5I—Cu4I0.09 (12)
C12D—O3D—C9D—C10D32.7 (6)Cl1I—Cu1I—O5I—Cu4I119.64 (13)
Cu3D—O3D—C9D—C10D171.0 (4)Cl4I—Cu1I—O5I—Cu4I119.69 (13)
O3D—C9D—C10D—C11D13.9 (7)Cl2I—Cu3I—O5I—Cu1I122.49 (13)
C9D—C10D—C11D—C90D19.2 (11)Cl1I—Cu3I—O5I—Cu1I0.07 (12)
C9D—C10D—C11D—C12D9.5 (7)Cl3I—Cu3I—O5I—Cu1I112.85 (13)
C90D—O3D—C12D—C11D66.8 (15)Cl2I—Cu3I—O5I—Cu2I117.23 (13)
C9D—O3D—C12D—C11D39.2 (7)Cl1I—Cu3I—O5I—Cu2I120.36 (13)
Cu3D—O3D—C12D—C11D177.7 (4)Cl3I—Cu3I—O5I—Cu2I7.44 (13)
C90D—C11D—C12D—O3D66.6 (15)Cl2I—Cu3I—O5I—Cu4I2.60 (13)
C10D—C11D—C12D—O3D29.2 (7)Cl1I—Cu3I—O5I—Cu4I119.81 (13)
C16D—O4D—C13D—C14D17.7 (5)Cl3I—Cu3I—O5I—Cu4I127.27 (13)
Cu4D—O4D—C13D—C14D118.7 (3)Cl4I—Cu2I—O5I—Cu1I1.25 (13)
O4D—C13D—C14D—C15D35.4 (5)Cl5I—Cu2I—O5I—Cu1I125.28 (14)
C13D—C14D—C15D—C16D39.6 (5)Cl3I—Cu2I—O5I—Cu1I112.88 (14)
C13D—O4D—C16D—C15D7.7 (5)Cl4I—Cu2I—O5I—Cu3I121.53 (13)
Cu4D—O4D—C16D—C15D142.7 (3)Cl5I—Cu2I—O5I—Cu3I114.44 (13)
C14D—C15D—C16D—O4D29.4 (5)Cl3I—Cu2I—O5I—Cu3I7.39 (13)
C9D—O3D—C90D—C11D8.7 (16)Cl4I—Cu2I—O5I—Cu4I119.26 (14)
C12D—O3D—C90D—C11D74.8 (14)Cl5I—Cu2I—O5I—Cu4I4.77 (13)
Cu3D—O3D—C90D—C11D157.6 (7)Cl3I—Cu2I—O5I—Cu4I126.61 (14)
C12D—C11D—C90D—O3D74.7 (14)Cl6I—Cu4I—O5I—Cu1I0.09 (13)
C10D—C11D—C90D—O3D17.2 (15)Cl5I—Cu4I—O5I—Cu1I125.63 (14)
C4D—C3D—C91D—C1D13.1 (11)Cl2I—Cu4I—O5I—Cu1I122.83 (13)
C2D—C3D—C91D—C1D73.5 (14)Cl6I—Cu4I—O5I—Cu3I120.35 (13)
O1D—C1D—C91D—C3D28.4 (10)Cl5I—Cu4I—O5I—Cu3I114.11 (13)
C2D—C1D—C91D—C3D78.5 (14)Cl2I—Cu4I—O5I—Cu3I2.57 (12)
Cl4E—Cu3E—O5E—Cu2E2.44 (13)Cl6I—Cu4I—O5I—Cu2I120.80 (14)
Cl2E—Cu3E—O5E—Cu2E122.11 (14)Cl5I—Cu4I—O5I—Cu2I4.74 (13)
Cl5E—Cu3E—O5E—Cu2E121.06 (13)Cl2I—Cu4I—O5I—Cu2I116.28 (14)
Cl4E—Cu3E—O5E—Cu4E116.90 (13)C4I—O6I—C1I—C2I9.7 (6)
Cl2E—Cu3E—O5E—Cu4E118.54 (13)O6I—C1I—C2I—C3I27.0 (6)
Cl5E—Cu3E—O5E—Cu4E1.71 (12)C1I—C2I—C3I—C4I33.4 (6)
Cl4E—Cu3E—O5E—Cu1E124.19 (14)C1I—O6I—C4I—C3I12.3 (6)
Cl2E—Cu3E—O5E—Cu1E0.36 (13)C2I—C3I—C4I—O6I28.6 (6)
Cl5E—Cu3E—O5E—Cu1E117.19 (14)C8I—O2I—C5I—C6I25.4 (5)
Cl1E—Cu2E—O5E—Cu3E118.84 (14)Cu2I—O2I—C5I—C6I167.2 (3)
Cl4E—Cu2E—O5E—Cu3E2.43 (13)O2I—C5I—C6I—C7I39.9 (5)
Cl6E—Cu2E—O5E—Cu3E113.75 (13)C5I—C6I—C7I—C8I39.4 (5)
Cl1E—Cu2E—O5E—Cu4E122.32 (14)C5I—O2I—C8I—C7I0.4 (5)
Cl4E—Cu2E—O5E—Cu4E116.41 (14)Cu2I—O2I—C8I—C7I143.3 (3)
Cl6E—Cu2E—O5E—Cu4E5.09 (13)C6I—C7I—C8I—O2I24.3 (5)
Cl1E—Cu2E—O5E—Cu1E2.35 (13)C12I—O4I—C9I—C10I14.7 (5)
Cl4E—Cu2E—O5E—Cu1E123.62 (14)Cu4I—O4I—C9I—C10I154.1 (3)
Cl6E—Cu2E—O5E—Cu1E125.06 (14)O4I—C9I—C10I—C11I34.1 (5)
Cl3E—Cu4E—O5E—Cu3E124.95 (13)C9I—C10I—C11I—C12I40.1 (5)
Cl6E—Cu4E—O5E—Cu3E113.79 (13)C9I—O4I—C12I—C11I10.8 (5)
Cl5E—Cu4E—O5E—Cu3E1.72 (12)Cu4I—O4I—C12I—C11I129.6 (3)
Cl3E—Cu4E—O5E—Cu2E116.18 (14)C10I—C11I—C12I—O4I31.3 (5)
Cl6E—Cu4E—O5E—Cu2E5.09 (13)C16I—O3I—C13I—C14I20.8 (5)
Cl5E—Cu4E—O5E—Cu2E120.59 (14)Cu3I—O3I—C13I—C14I161.4 (3)
Cl3E—Cu4E—O5E—Cu1E5.18 (12)O3I—C13I—C14I—C90I4.8 (11)
Cl6E—Cu4E—O5E—Cu1E126.45 (13)O3I—C13I—C14I—C15I35.9 (6)
Cl5E—Cu4E—O5E—Cu1E118.04 (13)C90I—C14I—C15I—C16I67.8 (13)
Cl2E—Cu1E—O5E—Cu3E0.36 (13)C13I—C14I—C15I—C16I38.9 (7)
Cl3E—Cu1E—O5E—Cu3E124.14 (14)C13I—O3I—C16I—C15I4.7 (7)
Cl1E—Cu1E—O5E—Cu3E118.17 (14)Cu3I—O3I—C16I—C15I133.5 (5)
Cl2E—Cu1E—O5E—Cu2E120.85 (14)C13I—O3I—C16I—C90I28.7 (11)
Cl3E—Cu1E—O5E—Cu2E115.38 (14)Cu3I—O3I—C16I—C90I166.9 (10)
Cl1E—Cu1E—O5E—Cu2E2.32 (13)C14I—C15I—C16I—O3I27.6 (8)
Cl2E—Cu1E—O5E—Cu4E118.61 (13)C14I—C15I—C16I—C90I64.8 (13)
Cl3E—Cu1E—O5E—Cu4E5.16 (12)C20I—O7I—C17I—C18I27.7 (7)
Cl1E—Cu1E—O5E—Cu4E122.86 (13)O7I—C17I—C18I—C19I6.9 (7)
C4E—O6E—C1E—C2E38.7 (5)C17I—C18I—C19I—C20I15.2 (7)
O6E—C1E—C2E—C3E31.5 (5)C17I—O7I—C20I—C19I37.5 (6)
C1E—C2E—C3E—C4E13.1 (6)C18I—C19I—C20I—O7I31.9 (6)
C1E—O6E—C4E—C3E30.2 (5)O3I—C16I—C90I—C14I24.8 (16)
C2E—C3E—C4E—O6E9.9 (6)C15I—C16I—C90I—C14I71.8 (13)
C8E—O2E—C5E—C6E36.3 (6)C13I—C14I—C90I—C16I12.5 (16)
Cu2E—O2E—C5E—C6E177.6 (3)C15I—C14I—C90I—C16I68.1 (13)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1B—H25B···O6B0.84 (2)1.78 (2)2.625 (5)178 (6)
O1B—H26B···O7B0.84 (2)1.81 (2)2.655 (5)179 (6)
O1C—H25C···O6C0.83 (2)1.80 (2)2.619 (5)169 (5)
O1C—H26C···O7C0.83 (2)1.84 (2)2.659 (5)169 (5)
O1E—H25E···O6E0.87 (4)1.79 (4)2.658 (5)175 (5)
O1E—H26E···O7E0.84 (1)1.81 (3)2.619 (10)159 (5)
O1F—H25F···O6F0.83 (2)1.80 (2)2.629 (5)177 (6)
O1F—H26F···O7F0.84 (2)1.83 (2)2.658 (5)168 (5)
O1H—H25H···O6H0.83 (2)1.80 (2)2.631 (5)175 (5)
O1H—H26H···O7H0.83 (2)1.85 (2)2.679 (5)173 (5)
O1I—H25I···O6I0.84 (2)1.79 (2)2.615 (5)168 (5)
O1I—H26I···O7I0.84 (2)1.85 (2)2.691 (5)172 (5)

Experimental details

Crystal data
Chemical formula[Cu4Cl6O(C4H8O)4][Cu4Cl6O(C4H8O)3(H2O)]2·4C4H8O
Mr2494.19
Crystal system, space groupMonoclinic, P21/c
Temperature (K)100
a, b, c (Å)27.9242 (4), 31.1922 (5), 32.2596 (5)
β (°) 102.987 (1)
V3)27379.9 (7)
Z12
Radiation typeCu Kα
µ (mm1)8.28
Crystal size (mm)0.46 × 0.17 × 0.10
Data collection
DiffractometerBruker APEXII CCD area-detector
diffractometer
Absorption correctionMulti-scan
(SADABS; Bruker, 2010)
Tmin, Tmax0.115, 0.480
No. of measured, independent and
observed [I > 2σ(I)] reflections
386670, 49696, 33378
Rint0.119
(sin θ/λ)max1)0.602
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.041, 0.089, 1.01
No. of reflections49695
No. of parameters2920
No. of restraints157
H-atom treatmentH atoms treated by a mixture of independent and constrained refinement
w = 1/[σ2(Fo2) + (0.025P)2 + 42.3423P]
where P = (Fo2 + 2Fc2)/3
Δρmax, Δρmin (e Å3)1.12, 0.53

Computer programs: APEX2 (Bruker, 2010), SAINT (Bruker, 2010) and XPREP (Bruker, 2010), SHELXL2013 (Sheldrick, 2008), X-SEED (Barbour, 2001), publCIF (Westrip, 2010).

Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1B—H25B···O6B0.843 (19)1.78 (2)2.625 (5)178 (6)
O1B—H26B···O7B0.843 (19)1.81 (2)2.655 (5)179 (6)
O1C—H25C···O6C0.826 (19)1.80 (2)2.619 (5)169 (5)
O1C—H26C···O7C0.830 (19)1.84 (2)2.659 (5)169 (5)
O1E—H25E···O6E0.87 (4)1.79 (4)2.658 (5)175 (5)
O1E—H26E···O7E0.844 (14)1.81 (3)2.619 (10)159 (5)
O1F—H25F···O6F0.834 (19)1.80 (2)2.629 (5)177 (6)
O1F—H26F···O7F0.839 (19)1.83 (2)2.658 (5)168 (5)
O1H—H25H···O6H0.833 (19)1.80 (2)2.631 (5)175 (5)
O1H—H26H···O7H0.832 (19)1.85 (2)2.679 (5)173 (5)
O1I—H25I···O6I0.840 (19)1.79 (2)2.615 (5)168 (5)
O1I—H26I···O7I0.844 (19)1.85 (2)2.691 (5)172 (5)
R.m.s. deviations (Å) for overlaid clusters top
R.m.s. deviations calculated by the Automatic Overlay Molecule function of Mercury. Clusters were not subject to inversion nor were flexible torsions rotated prior to overlay. Full cluster with THF includes all except H atoms for each cluster. Cluster core includes only Cu4OCl6O4. The minor components of disordered atoms and hydrogen-bonded THF molecules were excluded from the calculations.
Full clusterCore
R.m.s. deviationMaximum deviationR.m.s. deviationMaximum deviation
A/D0.59681.76380.09450.2547
A/G0.61131.58180.07130.1585
D/G0.17940.55370.06130.1145
B/E0.31060.95240.08640.1761
B/H0.13580.31590.03840.0749
E/H0.39951.23000.10520.2360
C/F0.12010.24910.05940.1509
C/I0.31621.10160.04750.0828
F/I0.39221.32770.09660.2305
Selected bond lengths (Å) in cluster A top
Cu1A—O5A1.892 (3)Cu3A—O5A1.889 (3)
Cu1A—O1A1.955 (3)Cu3A—O3A1.951 (3)
Cu1A—Cl2A2.3726 (13)Cu3A—Cl2A2.3786 (13)
Cu1A—Cl1A2.4015 (13)Cu3A—Cl5A2.3906 (13)
Cu1A—Cl3A2.4054 (13)Cu3A—Cl4A2.3961 (13)
Cu2A—O5A1.891 (3)Cu4A—O5A1.880 (3)
Cu2A—O2A1.949 (3)Cu4A—O4A1.950 (3)
Cu2A—Cl1A2.3734 (13)Cu4A—Cl5A2.3874 (12)
Cu2A—Cl4A2.4026 (13)Cu4A—Cl6A2.3878 (13)
Cu2A—Cl6A2.4231 (13)Cu4A—Cl3A2.4486 (13)
Selected bond lengths (Å) in cluster B top
Cu1B—O5B1.889 (3)Cu3B—O5B1.889 (3)
Cu1B—O1B1.919 (3)Cu3B—O3B1.951 (3)
Cu1B—Cl2B2.3946 (13)Cu3B—Cl2B2.3749 (12)
Cu1B—Cl1B2.4009 (13)Cu3B—Cl5B2.3904 (13)
Cu1B—Cl3B2.4400 (13)Cu3B—Cl4B2.4285 (13)
Cu2B—O5B1.890 (3)Cu4B—O5B1.891 (3)
Cu2B—O2B1.959 (3)Cu4B—O4B1.951 (3)
Cu2B—Cl4B2.3852 (12)Cu4B—Cl3B2.3545 (12)
Cu2B—Cl6B2.4039 (13)Cu4B—Cl5B2.4137 (12)
Cu2B—Cl1B2.4152 (12)Cu4B—Cl6B2.4171 (13)
Selected bond lengths (Å) in cluster C top
Cu1C—O5C1.881 (3)Cu3C—O5C1.882 (3)
Cu1C—O1C1.917 (3)Cu3C—O3C1.956 (3)
Cu1C—Cl2C2.4002 (12)Cu3C—Cl5C2.3635 (13)
Cu1C—Cl3C2.4004 (13)Cu3C—Cl2C2.3879 (13)
Cu1C—Cl1C2.4356 (12)Cu3C—Cl4C2.4091 (13)
Cu2C—O5C1.892 (3)Cu4C—O5C1.904 (3)
Cu2C—O2C1.955 (3)Cu4C—O4C1.960 (3)
Cu2C—Cl1C2.3660 (12)Cu4C—Cl3C2.3525 (12)
Cu2C—Cl4C2.4020 (12)Cu4C—Cl6C2.4022 (12)
Cu2C—Cl6C2.4100 (13)Cu4C—Cl5C2.4054 (12)
Selected bond lengths (Å) in cluster D top
Cu1D—O5D1.890 (3)Cu3D—O5D1.892 (3)
Cu1D—O1D1.954 (3)Cu3D—O3D1.961 (3)
Cu1D—Cl2D2.3882 (13)Cu3D—Cl5D2.3772 (13)
Cu1D—Cl1D2.3920 (13)Cu3D—Cl4D2.3921 (13)
Cu1D—Cl3D2.4050 (13)Cu3D—Cl2D2.4114 (13)
Cu2D—O5D1.892 (3)Cu4D—O5D1.889 (3)
Cu2D—O2D1.959 (3)Cu4D—O4D1.961 (3)
Cu2D—Cl1D2.3826 (13)Cu4D—Cl3D2.3753 (13)
Cu2D—Cl6D2.4038 (13)Cu4D—Cl5D2.3777 (12)
Cu2D—Cl4D2.4389 (13)Cu4D—Cl6D2.4318 (13)
Selected bond lengths (Å) in cluster E top
Cu1E—O5E1.895 (3)Cu3E—O5E1.887 (3)
Cu1E—O1E1.935 (4)Cu3E—O3E1.935 (3)
Cu1E—Cl2E2.3889 (13)Cu3E—Cl4E2.3838 (12)
Cu1E—Cl3E2.3963 (13)Cu3E—Cl2E2.4064 (13)
Cu1E—Cl1E2.4278 (13)Cu3E—Cl5E2.4186 (13)
Cu2E—O5E1.889 (3)Cu4E—O5E1.892 (3)
Cu2E—O2E1.961 (3)Cu4E—O4E1.951 (3)
Cu2E—Cl1E2.3950 (13)Cu4E—Cl3E2.3826 (12)
Cu2E—Cl4E2.4010 (12)Cu4E—Cl6E2.4088 (12)
Cu2E—Cl6E2.4071 (13)Cu4E—Cl5E2.4091 (13)
Selected bond lengths (Å) in cluster F top
Cu1F—O5F1.881 (3)Cu3F—O5F1.885 (3)
Cu1F—O1F1.918 (3)Cu3F—O90F1.92 (2)
Cu1F—Cl3F2.3805 (13)Cu3F—O3F1.970 (4)
Cu1F—Cl2F2.4123 (12)Cu3F—Cl5F2.3786 (13)
Cu1F—Cl1F2.4344 (12)Cu3F—Cl2F2.3905 (13)
Cu2F—O5F1.888 (3)Cu3F—Cl4F2.3968 (13)
Cu2F—O2F1.956 (3)Cu4F—O5F1.898 (3)
Cu2F—Cl1F2.3805 (13)Cu4F—O4F1.952 (3)
Cu2F—Cl4F2.4067 (13)Cu4F—Cl3F2.3622 (13)
Cu2F—Cl6F2.4103 (13)Cu4F—Cl6F2.3802 (12)
Cu4F—Cl5F2.4271 (13)
Selected bond lengths (Å) in cluster G top
Cu1G—O5G1.885 (3)Cu3G—O5G1.886 (3)
Cu1G—O1G1.936 (3)Cu3G—O3G1.956 (3)
Cu1G—Cl2G2.3763 (13)Cu3G—Cl2G2.3897 (13)
Cu1G—Cl1G2.4073 (13)Cu3G—Cl4G2.3968 (13)
Cu1G—Cl3G2.4167 (14)Cu3G—Cl5G2.4090 (13)
Cu2G—O5G1.894 (3)Cu4G—O5G1.886 (3)
Cu2G—O2G1.952 (3)Cu4G—O4G1.954 (3)
Cu2G—Cl1G2.3839 (13)Cu4G—Cl5G2.3848 (13)
Cu2G—Cl6G2.4052 (13)Cu4G—Cl3G2.3886 (13)
Cu2G—Cl4G2.4254 (13)Cu4G—Cl6G2.4312 (13)
Selected bond lengths (Å) in cluster H top
Cu1H—O5H1.882 (3)Cu3H—O5H1.893 (3)
Cu1H—O1H1.931 (3)Cu3H—O3H1.950 (3)
Cu1H—Cl2H2.3882 (13)Cu3H—Cl2H2.3692 (12)
Cu1H—Cl1H2.4053 (13)Cu3H—Cl5H2.3841 (13)
Cu1H—Cl3H2.4526 (14)Cu3H—Cl4H2.4335 (13)
Cu2H—O5H1.892 (3)Cu4H—O5H1.890 (3)
Cu2H—O2H1.960 (3)Cu4H—O4H1.962 (3)
Cu2H—Cl4H2.3785 (12)Cu4H—Cl3H2.3581 (13)
Cu2H—Cl6H2.3952 (13)Cu4H—Cl5H2.4087 (12)
Cu2H—Cl1H2.4104 (12)Cu4H—Cl6H2.4135 (13)
Selected bond lengths (Å) in cluster I top
Cu1I—O5I1.884 (3)Cu3I—O5I1.888 (3)
Cu1I—O1I1.927 (3)Cu3I—O3I1.968 (3)
Cu1I—Cl6I2.4059 (13)Cu3I—Cl2I2.3739 (13)
Cu1I—Cl1I2.4075 (12)Cu3I—Cl1I2.3896 (13)
Cu1I—Cl4I2.4152 (12)Cu3I—Cl3I2.4086 (13)
Cu2I—O5I1.891 (3)Cu4I—O5I1.892 (3)
Cu2I—O2I1.945 (3)Cu4I—O4I1.947 (3)
Cu2I—Cl4I2.3786 (13)Cu4I—Cl6I2.3575 (13)
Cu2I—Cl5I2.3965 (13)Cu4I—Cl5I2.4137 (13)
Cu2I—Cl3I2.4241 (13)Cu4I—Cl2I2.4143 (13)
Selected bond angles (°) in cluster A related to geometry about the central O and Cu atoms. top
Cu4AO5ACu3A109.30 (14)
Cu4AO5ACu2A109.17 (15)
Cu3AO5ACu2A110.48 (15)
Cu4AO5ACu1A109.24 (15)
Cu3AO5ACu1A108.80 (15)
Cu2AO5ACu1A109.83 (14)
O5ACu1AO1A175.51 (14)
O5ACu1ACl2A85.34 (10)
O1ACu1ACl2A92.97 (10)
O5ACu1ACl1A83.94 (9)
O1ACu1ACl1A93.81 (10)
Cl2ACu1ACl1A127.21 (5)
O5ACu1ACl3A86.57 (10)
O1ACu1ACl3A97.89 (10)
Cl2ACu1ACl3A118.74 (5)
Cl1ACu1ACl3A111.99 (5)
O5ACu2AO2A179.33 (14)
O5ACu2ACl1A84.74 (9)
O2ACu2ACl1A95.77 (10)
O5ACu2ACl4A84.30 (10)
O2ACu2ACl4A95.73 (10)
Cl1ACu2ACl4A127.68 (5)
O5ACu2ACl6A85.07 (10)
O2ACu2ACl6A94.32 (10)
Cl1ACu2ACl6A113.33 (5)
Cl4ACu2ACl6A116.41 (5)
O5ACu3AO3A177.47 (15)
O5ACu3ACl2A85.22 (10)
O3ACu3ACl2A93.99 (12)
O5ACu3ACl5A84.98 (10)
O3ACu3ACl5A97.53 (11)
Cl2ACu3ACl5A113.40 (5)
O5ACu3ACl4A84.52 (10)
O3ACu3ACl4A93.86 (13)
Cl2ACu3ACl4A121.49 (5)
Cl5ACu3ACl4A122.76 (5)
O5ACu4AO4A177.04 (13)
O5ACu4ACl5A85.26 (10)
O4ACu4ACl5A97.47 (10)
O5ACu4ACl6A86.31 (10)
O4ACu4ACl6A91.21 (10)
Cl5ACu4ACl6A124.00 (5)
O5ACu4ACl3A85.56 (10)
O4ACu4ACl3A94.35 (10)
Cl5ACu4ACl3A113.35 (5)
Cl6ACu4ACl3A120.99 (5)
Selected bond angles (°) in cluster B related to geometry about the central O and Cu atoms. top
Cu1BO5BCu3B109.67 (14)
Cu1BO5BCu2B109.21 (15)
Cu3BO5BCu2B109.35 (15)
Cu1BO5BCu4B110.01 (15)
Cu3BO5BCu4B109.32 (15)
Cu2BO5BCu4B109.27 (14)
O5BCu1BO1B179.20 (14)
O5BCu1BCl2B84.54 (9)
O1BCu1BCl2B94.66 (11)
O5BCu1BCl1B85.71 (9)
O1BCu1BCl1B94.79 (11)
Cl2BCu1BCl1B123.78 (5)
O5BCu1BCl3B83.59 (10)
O1BCu1BCl3B96.78 (11)
Cl2BCu1BCl3B120.50 (5)
Cl1BCu1BCl3B113.10 (5)
O5BCu2BO2B177.32 (13)
O5BCu2BCl4B86.04 (9)
O2BCu2BCl4B95.36 (10)
O5BCu2BCl6B85.62 (10)
O2BCu2BCl6B95.76 (10)
Cl4BCu2BCl6B117.01 (5)
O5BCu2BCl1B85.28 (9)
O2BCu2BCl1B92.04 (10)
Cl4BCu2BCl1B120.75 (5)
Cl6BCu2BCl1B120.52 (5)
O5BCu3BO3B178.34 (14)
O5BCu3BCl2B85.08 (9)
O3BCu3BCl2B95.80 (10)
O5BCu3BCl5B85.58 (10)
O3BCu3BCl5B92.76 (10)
Cl2BCu3BCl5B125.08 (5)
O5BCu3BCl4B84.81 (9)
O3BCu3BCl4B96.06 (10)
Cl2BCu3BCl4B115.72 (5)
Cl5BCu3BCl4B117.08 (5)
O5BCu4BO4B178.40 (13)
O5BCu4BCl3B85.95 (9)
O4BCu4BCl3B95.47 (10)
O5BCu4BCl5B84.88 (9)
O4BCu4BCl5B93.67 (10)
Cl3BCu4BCl5B126.25 (5)
O5BCu4BCl6B85.21 (9)
O4BCu4BCl6B94.61 (10)
Cl3BCu4BCl6B123.31 (5)
Cl5BCu4BCl6B108.47 (5)
Selected bond angles (°) in cluster C related to geometry about the central O and Cu atoms. top
Cu1CO5CCu3C108.98 (14)
Cu1CO5CCu2C110.89 (14)
Cu3CO5CCu2C108.90 (14)
Cu1CO5CCu4C109.06 (14)
Cu3CO5CCu4C109.05 (14)
Cu2CO5CCu4C109.93 (14)
O5CCu1CO1C177.90 (14)
O5CCu1CCl2C85.55 (9)
O1CCu1CCl2C95.72 (11)
O5CCu1CCl3C84.60 (9)
O1CCu1CCl3C93.31 (11)
Cl2CCu1CCl3C120.17 (5)
O5CCu1CCl1C83.34 (9)
O1CCu1CCl1C97.45 (11)
Cl2CCu1CCl1C119.41 (5)
Cl3CCu1CCl1C117.70 (5)
O5CCu2CO2C177.67 (14)
O5CCu2CCl1C85.08 (9)
O2CCu2CCl1C97.18 (10)
O5CCu2CCl4C85.72 (9)
O2CCu2CCl4C93.74 (10)
Cl1CCu2CCl4C116.27 (5)
O5CCu2CCl6C84.56 (9)
O2CCu2CCl6C93.70 (10)
Cl1CCu2CCl6C124.05 (5)
Cl4CCu2CCl6C117.51 (5)
O5CCu3CO3C176.62 (14)
O5CCu3CCl5C86.03 (9)
O3CCu3CCl5C94.16 (11)
O5CCu3CCl2C85.89 (9)
O3CCu3CCl2C96.87 (10)
Cl5CCu3CCl2C121.07 (5)
O5CCu3CCl4C85.73 (9)
O3CCu3CCl4C91.37 (11)
Cl5CCu3CCl4C123.57 (5)
Cl2CCu3CCl4C113.83 (5)
O5CCu4CO4C178.91 (13)
O5CCu4CCl3C85.48 (9)
O4CCu4CCl3C94.04 (10)
O5CCu4CCl6C84.53 (9)
O4CCu4CCl6C96.54 (10)
Cl3CCu4CCl6C126.96 (5)
O5CCu4CCl5C84.37 (9)
O4CCu4CCl5C95.03 (10)
Cl3CCu4CCl5C119.47 (5)
Cl6CCu4CCl5C111.13 (5)
Selected bond angles (°) in cluster D related to the geometry about the central O and Cu atoms. top
Cu4DO5DCu1D108.77 (16)
Cu4DO5DCu2D110.36 (15)
Cu1DO5DCu2D109.69 (14)
Cu4DO5DCu3D108.09 (14)
Cu1DO5DCu3D109.72 (15)
Cu2DO5DCu3D110.18 (16)
O5DCu1DO1D178.80 (14)
O5DCu1DCl2D85.36 (10)
O1DCu1DCl2D95.12 (11)
O5DCu1DCl1D84.66 (9)
O1DCu1DCl1D94.16 (10)
Cl2DCu1DCl1D121.49 (5)
O5DCu1DCl3D85.15 (10)
O1DCu1DCl3D95.54 (10)
Cl2DCu1DCl3D119.73 (5)
Cl1DCu1DCl3D116.58 (5)
O5DCu2DO2D178.70 (14)
O5DCu2DCl1D84.89 (10)
O2DCu2DCl1D93.97 (10)
O5DCu2DCl6D85.16 (10)
O2DCu2DCl6D95.98 (10)
Cl1DCu2DCl6D121.61 (5)
O5DCu2DCl4D84.28 (10)
O2DCu2DCl4D95.80 (10)
Cl1DCu2DCl4D121.81 (5)
Cl6DCu2DCl4D114.11 (5)
O5DCu3DO3D179.13 (15)
O5DCu3DCl5D85.85 (10)
O3DCu3DCl5D93.58 (11)
O5DCu3DCl4D85.60 (10)
O3DCu3DCl4D95.25 (10)
Cl5DCu3DCl4D119.28 (5)
O5DCu3DCl2D84.66 (9)
O3DCu3DCl2D95.03 (10)
Cl5DCu3DCl2D118.35 (5)
Cl4DCu3DCl2D120.43 (5)
O5DCu4DO4D179.39 (14)
O5DCu4DCl3D86.02 (10)
O4DCu4DCl3D93.56 (10)
O5DCu4DCl5D85.90 (10)
O4DCu4DCl5D94.70 (9)
Cl3DCu4DCl5D121.03 (5)
O5DCu4DCl6D84.42 (9)
O4DCu4DCl6D95.43 (10)
Cl3DCu4DCl6D121.39 (5)
Cl5DCu4DCl6D115.71 (5)
Selected bond angles (°) in cluster E related to the geometry about the central O and Cu atoms. top
Cu3EO5ECu2E108.83 (15)
Cu3EO5ECu4E108.77 (15)
Cu2EO5ECu4E109.59 (15)
Cu3EO5ECu1E110.02 (15)
Cu2EO5ECu1E110.94 (15)
Cu4EO5ECu1E108.65 (15)
O5ECu1EO1E176.99 (15)
O5ECu1ECl2E84.91 (10)
O1ECu1ECl2E96.47 (11)
O5ECu1ECl3E85.21 (10)
O1ECu1ECl3E91.80 (11)
Cl2ECu1ECl3E122.98 (5)
O5ECu1ECl1E83.71 (9)
O1ECu1ECl1E97.97 (11)
Cl2ECu1ECl1E117.59 (5)
Cl3ECu1ECl1E116.83 (5)
O5ECu2EO2E178.81 (14)
O5ECu2ECl1E84.75 (10)
O2ECu2ECl1E94.06 (10)
O5ECu2ECl4E85.35 (10)
O2ECu2ECl4E95.19 (10)
Cl1ECu2ECl4E120.51 (5)
O5ECu2ECl6E85.19 (10)
O2ECu2ECl6E95.59 (10)
Cl1ECu2ECl6E126.53 (5)
Cl4ECu2ECl6E110.75 (5)
O5ECu3EO3E178.12 (14)
O5ECu3ECl4E85.90 (9)
O3ECu3ECl4E93.75 (10)
O5ECu3ECl2E84.58 (10)
O3ECu3ECl2E94.10 (10)
Cl4ECu3ECl2E123.81 (5)
O5ECu3ECl5E86.00 (10)
O3ECu3ECl5E95.79 (11)
Cl4ECu3ECl5E118.14 (5)
Cl2ECu3ECl5E116.21 (5)
O5ECu4EO4E179.07 (13)
O5ECu4ECl3E85.66 (10)
O4ECu4ECl3E93.99 (9)
O5ECu4ECl6E85.08 (9)
O4ECu4ECl6E94.36 (10)
Cl3ECu4ECl6E120.61 (5)
O5ECu4ECl5E86.16 (10)
O4ECu4ECl5E94.75 (10)
Cl3ECu4ECl5E122.69 (5)
Cl6ECu4ECl5E114.98 (5)
Selected bond angles (°) in cluster F related to the geometry about the central O and Cu atoms. top
Cu1FO5FCu3F109.41 (14)
Cu1FO5FCu2F111.17 (15)
Cu3FO5FCu2F109.16 (14)
Cu1FO5FCu4F108.82 (14)
Cu3FO5FCu4F109.06 (14)
Cu2FO5FCu4F109.18 (14)
O5FCu1FO1F177.00 (14)
O5FCu1FCl3F85.13 (10)
O1FCu1FCl3F91.91 (11)
O5FCu1FCl2F85.22 (9)
O1FCu1FCl2F95.83 (11)
Cl3FCu1FCl2F119.02 (5)
O5FCu1FCl1F83.51 (9)
O1FCu1FCl1F98.40 (11)
Cl3FCu1FCl1F119.62 (5)
Cl2FCu1FCl1F118.76 (5)
O5FCu2FO2F177.55 (14)
O5FCu2FCl1F84.86 (9)
O2FCu2FCl1F97.47 (10)
O5FCu2FCl4F85.40 (9)
O2FCu2FCl4F94.11 (10)
Cl1FCu2FCl4F118.36 (5)
O5FCu2FCl6F84.71 (9)
O2FCu2FCl6F93.33 (10)
Cl1FCu2FCl6F124.68 (5)
Cl4FCu2FCl6F114.67 (5)
O5FCu3FO90F166.2 (12)
O5FCu3FO3F176.35 (14)
O5FCu3FCl5F86.34 (10)
O90FCu3FCl5F79.8 (12)
O3FCu3FCl5F95.30 (11)
O5FCu3FCl2F85.74 (9)
O90FCu3FCl2F100.3 (5)
O3FCu3FCl2F96.39 (10)
Cl5FCu3FCl2F116.76 (5)
O5FCu3FCl4F85.74 (9)
O90FCu3FCl4F102.3 (9)
O3FCu3FCl4F90.65 (11)
Cl5FCu3FCl4F124.81 (5)
Cl2FCu3FCl4F116.94 (5)
O5FCu4FO4F179.40 (14)
O5FCu4FCl3F85.27 (9)
O4FCu4FCl3F94.91 (10)
O5FCu4FCl6F85.36 (9)
O4FCu4FCl6F94.96 (10)
Cl3FCu4FCl6F128.33 (5)
O5FCu4FCl5F84.69 (9)
O4FCu4FCl5F94.72 (10)
Cl3FCu4FCl5F113.99 (5)
Cl6FCu4FCl5F115.51 (5)
Cu1FO5FCu3F109.41 (14)
Cu1FO5FCu2F111.17 (15)
Cu3FO5FCu2F109.16 (14)
Cu1FO5FCu4F108.82 (14)
Cu3FO5FCu4F109.06 (14)
Cu2FO5FCu4F109.18 (14)
O5FCu1FO1F177.00 (14)
O5FCu1FCl3F85.13 (10)
O1FCu1FCl3F91.91 (11)
O5FCu1FCl2F85.22 (9)
O1FCu1FCl2F95.83 (11)
Cl3FCu1FCl2F119.02 (5)
O5FCu1FCl1F83.51 (9)
O1FCu1FCl1F98.40 (11)
Cl3FCu1FCl1F119.62 (5)
Cl2FCu1FCl1F118.76 (5)
O5FCu2FO2F177.55 (14)
O5FCu2FCl1F84.86 (9)
O2FCu2FCl1F97.47 (10)
O5FCu2FCl4F85.40 (9)
O2FCu2FCl4F94.11 (10)
Cl1FCu2FCl4F118.36 (5)
O5FCu2FCl6F84.71 (9)
O2FCu2FCl6F93.33 (10)
Cl1FCu2FCl6F124.68 (5)
Cl4FCu2FCl6F114.67 (5)
O5FCu3FO90F166.2 (12)
O5FCu3FO3F176.35 (14)
O5FCu3FCl5F86.34 (10)
O90FCu3FCl5F79.8 (12)
O3FCu3FCl5F95.30 (11)
O5FCu3FCl2F85.74 (9)
O90FCu3FCl2F100.3 (5)
O3FCu3FCl2F96.39 (10)
Cl5FCu3FCl2F116.76 (5)
O5FCu3FCl4F85.74 (9)
O90FCu3FCl4F102.3 (9)
O3FCu3FCl4F90.65 (11)
Cl5FCu3FCl4F124.81 (5)
Cl2FCu3FCl4F116.94 (5)
O5FCu4FO4F179.40 (14)
O5FCu4FCl3F85.27 (9)
O4FCu4FCl3F94.91 (10)
O5FCu4FCl6F85.36 (9)
O4FCu4FCl6F94.96 (10)
Cl3FCu4FCl6F128.33 (5)
O5FCu4FCl5F84.69 (9)
O4FCu4FCl5F94.72 (10)
Cl3FCu4FCl5F113.99 (5)
Cl6FCu4FCl5F115.51 (5)
Selected bond angles (°) for cluster G related to the geometry about the central O and Cu atoms. top
Cu1GO5GCu4G108.64 (16)
Cu1GO5GCu3G108.66 (15)
Cu4GO5GCu3G108.99 (14)
Cu1GO5GCu2G110.09 (14)
Cu4GO5GCu2G110.53 (15)
Cu3GO5GCu2G109.89 (16)
O5GCu1GO1G177.91 (13)
O5GCu1GCl2G85.84 (10)
O1GCu1GCl2G95.96 (10)
O5GCu1GCl1G84.44 (9)
O1GCu1GCl1G93.68 (10)
Cl2GCu1GCl1G122.84 (5)
O5GCu1GCl3G85.67 (10)
O1GCu1GCl3G94.44 (11)
Cl2GCu1GCl3G116.90 (5)
Cl1GCu1GCl3G118.27 (5)
O5GCu2GO2G179.02 (15)
O5GCu2GCl1G84.91 (9)
O2GCu2GCl1G94.48 (10)
O5GCu2GCl6G85.00 (10)
O2GCu2GCl6G95.97 (10)
Cl1GCu2GCl6G121.53 (5)
O5GCu2GCl4G84.57 (10)
O2GCu2GCl4G95.13 (10)
Cl1GCu2GCl4G122.84 (5)
Cl6GCu2GCl4G113.21 (5)
O5GCu3GO3G177.39 (14)
O5GCu3GCl2G85.42 (10)
O3GCu3GCl2G92.55 (11)
O5GCu3GCl4G85.54 (10)
O3GCu3GCl4G94.35 (10)
Cl2GCu3GCl4G125.87 (5)
O5GCu3GCl5G85.32 (10)
O3GCu3GCl5G97.04 (11)
Cl2GCu3GCl5G115.13 (5)
Cl4GCu3GCl5G117.10 (5)
O5GCu4GO4G176.74 (13)
O5GCu4GCl5G86.03 (10)
O4GCu4GCl5G97.19 (10)
O5GCu4GCl3G86.46 (10)
O4GCu4GCl3G92.38 (10)
Cl5GCu4GCl3G119.45 (5)
O5GCu4GCl6G84.44 (10)
O4GCu4GCl6G93.59 (10)
Cl5GCu4GCl6G117.24 (5)
Cl3GCu4GCl6G121.60 (5)
Selected bond angles (°) for cluster H related to the geometry about the central O and Cu atoms. top
Cu1HO5HCu4H110.48 (15)
Cu1HO5HCu2H109.54 (15)
Cu4HO5HCu2H109.22 (14)
Cu1HO5HCu3H109.39 (14)
Cu4HO5HCu3H108.55 (15)
Cu2HO5HCu3H109.64 (14)
O5HCu1HO1H178.76 (15)
O5HCu1HCl2H84.78 (9)
O1HCu1HCl2H94.24 (11)
O5HCu1HCl1H85.32 (10)
O1HCu1HCl1H95.86 (11)
Cl2HCu1HCl1H124.41 (5)
O5HCu1HCl3H83.42 (10)
O1HCu1HCl3H96.44 (11)
Cl2HCu1HCl3H119.55 (5)
Cl1HCu1HCl3H113.32 (5)
O5HCu2HO2H178.24 (14)
O5HCu2HCl4H85.93 (9)
O2HCu2HCl4H94.52 (10)
O5HCu2HCl6H85.67 (10)
O2HCu2HCl6H95.62 (10)
Cl4HCu2HCl6H117.27 (5)
O5HCu2HCl1H84.97 (9)
O2HCu2HCl1H93.36 (10)
Cl4HCu2HCl1H123.31 (5)
Cl6HCu2HCl1H117.61 (5)
O5HCu3HO3H178.46 (13)
O5HCu3HCl2H85.08 (9)
O3HCu3HCl2H96.09 (9)
O5HCu3HCl5H86.01 (10)
O3HCu3HCl5H92.49 (10)
Cl2HCu3HCl5H126.74 (5)
O5HCu3HCl4H84.34 (9)
O3HCu3HCl4H96.04 (10)
Cl2HCu3HCl4H115.23 (5)
Cl5HCu3HCl4H115.91 (5)
O5HCu4HO4H178.53 (13)
O5HCu4HCl3H85.92 (9)
O4HCu4HCl3H95.54 (10)
O5HCu4HCl5H85.37 (9)
O4HCu4HCl5H93.71 (10)
Cl3HCu4HCl5H124.13 (5)
O5HCu4HCl6H85.18 (9)
O4HCu4HCl6H94.07 (10)
Cl3HCu4HCl6H123.96 (5)
Cl5HCu4HCl6H110.07 (5)
Selected bond angles (°) for cluster I related to the geometry about the central O and Cu atoms. top
Cu1IO5ICu3I109.96 (15)
Cu1IO5ICu2I109.98 (15)
Cu3IO5ICu2I108.46 (14)
Cu1IO5ICu4I109.34 (15)
Cu3IO5ICu4I109.06 (15)
Cu2IO5ICu4I110.04 (15)
O5ICu1IO1I177.62 (14)
O5ICu1ICl6I84.43 (10)
O1ICu1ICl6I93.23 (11)
O5ICu1ICl1I84.72 (10)
O1ICu1ICl1I96.84 (11)
Cl6ICu1ICl1I118.85 (5)
O5ICu1ICl4I84.39 (9)
O1ICu1ICl4I96.34 (11)
Cl6ICu1ICl4I118.68 (5)
Cl1ICu1ICl4I119.77 (5)
O5ICu2IO2I177.70 (14)
O5ICu2ICl4I85.29 (10)
O2ICu2ICl4I96.81 (10)
O5ICu2ICl5I84.97 (10)
O2ICu2ICl5I93.08 (10)
Cl4ICu2ICl5I123.26 (5)
O5ICu2ICl3I85.78 (9)
O2ICu2ICl3I94.22 (10)
Cl4ICu2ICl3I113.60 (5)
Cl5ICu2ICl3I121.17 (5)
O5ICu3IO3I177.51 (14)
O5ICu3ICl2I86.04 (10)
O3ICu3ICl2I91.81 (10)
O5ICu3ICl1I85.15 (10)
O3ICu3ICl1I97.06 (10)
Cl2ICu3ICl1I121.81 (5)
O5ICu3ICl3I86.29 (9)
O3ICu3ICl3I93.90 (10)
Cl2ICu3ICl3I124.17 (5)
Cl1ICu3ICl3I112.45 (5)
O5ICu4IO4I178.57 (14)
O5ICu4ICl6I85.63 (10)
O4ICu4ICl6I93.86 (10)
O5ICu4ICl5I84.46 (9)
O4ICu4ICl5I96.93 (10)
Cl6ICu4ICl5I124.72 (5)
O5ICu4ICl2I84.80 (10)
O4ICu4ICl2I94.36 (10)
Cl6ICu4ICl2I122.18 (5)
Cl5ICu4ICl2I110.81 (5)
Calculated τ values for Cu atoms in clusters AI. top
Cu1A0.81Cu2A0.86Cu3A0.91Cu4A0.88
Cu1B0.92Cu2B0.94Cu3B0.89Cu4B0.87
Cu1C0.96Cu2C0.89Cu3C0.88Cu4C0.87
Cu1D0.96Cu2D0.95Cu3D0.98Cu4D0.97
Cu1E0.90Cu2E0.87Cu3E0.91Cu4E0.94
Cu1F0.96Cu2F0.88Cu3F0.86Cu4F0.85
Cu1G0.92Cu2G0.94Cu3G0.86Cu4G0.92
Cu1H0.91Cu2H0.92Cu3H0.86Cu4H0.91
Cu1I0.96Cu2I0.91Cu3I0.89Cu4I0.90
τ is calculated as 0.69 for cluster Cu3F with disordered atom O90F included.

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