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The structures of [M(H2O)2(15-crown-5)](NO3)2, M = Cu, Zn, Mg and Co, and 15-crown-5 = 1,4,7,10,13-pentaoxacyclopentadecane, have been redetermined at 294 and 90 K. The four structures, and a second form of the Cu structure, have been reported in the literature, but are all incorrect in some significant way. The structures, which all have at least two independent formula units (i.e. Z′ ≥ 2), are related; each water ligand is hydrogen-bonded to two nitrate anions, while each nitrate anion is hydrogen bonded to the water ligands of two cations. In the tetragonal Co structure the hydrogen-bond pattern is three-dimensional; in the monoclinic Cu, Zn and Mg structures the hydrogen-bond patterns are two-dimensional. In the isostructural Zn and Mg structures Z′ = 3, while in the Cu structure Z′ = 5. The Cu, Zn and Mg structures are modulated variants of a basic structure, which was reported for Cu but which probably does not exist. The conformations of the 11 independent cations are remarkably similar; they all have approximate twofold symmetry and so exist as conformational enantiomers. The most important modulation is imperfect enantiomeric alternation of the cations along the longest cell axis; the independent cations are related by very good pseudotranslation and pseudoinversion operations. The diffraction patterns for all four structures have classes of weak, even very weak, reflections.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768105026662/bm5026sup1.cif
Contains datablocks k02122, k02008, k02168, k04160, k02169, k02119, k02155, k02099

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768105026662/bm5026k02122sup2.hkl
Contains datablock k02122

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768105026662/bm5026k02008sup3.hkl
Contains datablock k02008

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768105026662/bm5026k02168sup4.hkl
Contains datablock k02168

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768105026662/bm5026k04160sup5.hkl
Contains datablock k04160

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768105026662/bm5026k02169sup6.hkl
Contains datablock k02169

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768105026662/bm5026k02119sup7.hkl
Contains datablock k02119

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768105026662/bm5026k02155sup8.hkl
Contains datablock k02155

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768105026662/bm5026k02099sup9.hkl
Contains datablock k02099

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768105026662/bm5026sup10.pdf
Figures

CCDC references: 292324; 292325; 292326; 292327; 292328; 292329; 292330; 292331

Computing details top

For all compounds, data collection: COLLECT (Nonius, 1999); cell refinement: SCALEPACK (Otwinowski & Minor, 1997); data reduction: DENZO-SMN (Otwinowski & Minor, 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in Siemens SHELXTL (Sheldrick, 1994); software used to prepare material for publication: SHELX97-2 (Sheldrick, 1997) and local procedures.

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
[Figure 6]
[Figure 7]
[Figure 8]
[Figure 9]
[Figure 10]
[Figure 11]
[Figure 12]
[Figure 13]
(k02122) diaqua(15-crown-5)copper(II) nitrate top
Crystal data top
(C10H24O7Cu2+)·2(NO3)F(000) = 4620
Mr = 443.85Dx = 1.659 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
a = 14.772 (3) ÅCell parameters from 18790 reflections
b = 13.987 (3) Åθ = 1.0–25.0°
c = 43.344 (9) ŵ = 1.30 mm1
β = 97.33 (3)°T = 294 K
V = 8883 (3) Å3Block, colourless
Z = 200.30 × 0.30 × 0.25 mm
Data collection top
Nonius KappaCCD
diffractometer
15225 independent reflections
Radiation source: fine-focus sealed tube3609 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.082
Detector resolution: 18 pixels mm-1θmax = 25.1°, θmin = 3.0°
ω scans at fixed χ = 55°h = 1717
Absorption correction: multi-scan
SCALEPACK (Otwinowski & Minor, 1997)
k = 1616
Tmin = 0.697, Tmax = 0.737l = 5151
42944 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.055Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.208H-atom parameters constrained
S = 0.86 w = 1/[σ2(Fo2) + (0.0795P)2]
where P = (Fo2 + 2Fc2)/3
15225 reflections(Δ/σ)max = 0.003
547 parametersΔρmax = 0.60 e Å3
0 restraintsΔρmin = 0.66 e Å3
Crystal data top
(C10H24O7Cu2+)·2(NO3)V = 8883 (3) Å3
Mr = 443.85Z = 20
Monoclinic, P21/nMo Kα radiation
a = 14.772 (3) ŵ = 1.30 mm1
b = 13.987 (3) ÅT = 294 K
c = 43.344 (9) Å0.30 × 0.30 × 0.25 mm
β = 97.33 (3)°
Data collection top
Nonius KappaCCD
diffractometer
15225 independent reflections
Absorption correction: multi-scan
SCALEPACK (Otwinowski & Minor, 1997)
3609 reflections with I > 2σ(I)
Tmin = 0.697, Tmax = 0.737Rint = 0.082
42944 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0550 restraints
wR(F2) = 0.208H-atom parameters constrained
S = 0.86Δρmax = 0.60 e Å3
15225 reflectionsΔρmin = 0.66 e Å3
547 parameters
Special details top

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

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu1_10.24416 (5)0.49934 (6)0.00402 (2)0.0308 (5)
O1_10.1182 (3)0.4706 (4)0.02173 (13)0.0425 (5)
O2_10.1567 (3)0.3946 (4)0.03263 (12)0.0449 (5)
O3_10.2958 (3)0.4906 (4)0.05052 (11)0.0462 (6)
O4_10.3865 (3)0.5723 (4)0.00200 (13)0.0512 (6)
O5_10.2672 (3)0.5652 (4)0.04090 (12)0.0452 (5)
O6_10.1846 (4)0.6133 (4)0.02002 (12)0.0489 (5)
H6W1_10.16800.62730.03540.073*
H6W2_10.16120.64380.01040.073*
O7_10.3028 (4)0.3876 (4)0.01310 (13)0.0501 (5)
H7W1_10.31000.34500.00500.075*
H7W2_10.33610.38770.02660.075*
C1_10.0730 (6)0.3828 (6)0.0104 (2)0.0557 (9)
H1A_10.01290.37830.01710.067*
H1B_10.10860.32750.01820.067*
C2_10.0660 (5)0.3879 (6)0.02401 (18)0.0545 (9)
H2A_10.03570.33130.03320.065*
H2B_10.03050.44350.03150.065*
C3_10.1634 (5)0.4026 (6)0.06528 (17)0.0469 (8)
H3A_10.13220.45970.07380.056*
H3B_10.13600.34740.07640.056*
C4_10.2617 (5)0.4080 (5)0.06830 (18)0.0466 (8)
H4A_10.29280.35050.06010.056*
H4B_10.27080.41510.08990.056*
C5_10.3941 (5)0.5027 (6)0.0479 (2)0.0599 (10)
H5A_10.41340.51170.06830.072*
H5B_10.42510.44700.03820.072*
C6_10.4157 (6)0.5913 (7)0.02775 (19)0.0637 (10)
H6A_10.48070.60440.02540.076*
H6B_10.38360.64640.03730.076*
C7_10.3829 (6)0.6535 (6)0.02144 (19)0.0552 (9)
H7A_10.34390.70220.01080.066*
H7B_10.44350.68020.02670.066*
C8_10.3462 (5)0.6224 (6)0.04979 (18)0.0520 (8)
H8A_10.39180.58560.06280.062*
H8B_10.33020.67760.06150.062*
C9_10.1994 (5)0.5614 (6)0.06145 (18)0.0432 (7)
H9A_10.15840.61570.05800.052*
H9B_10.22750.56230.08290.052*
C10_10.1483 (5)0.4698 (6)0.05437 (17)0.0476 (8)
H10A_10.18780.41540.05980.057*
H10B_10.09650.46600.06600.057*
Cu2_20.25458 (7)0.49952 (8)0.20326 (3)0.0325 (4)
O1_20.3795 (3)0.5300 (4)0.17702 (12)0.0425 (5)
O2_20.3404 (3)0.6062 (4)0.23094 (12)0.0449 (5)
O3_20.2053 (3)0.5060 (4)0.25013 (11)0.0462 (6)
O4_20.1153 (3)0.4217 (4)0.19830 (13)0.0512 (6)
O5_20.2318 (3)0.4325 (4)0.15852 (12)0.0452 (5)
O6_20.3170 (4)0.3871 (4)0.21976 (13)0.0489 (5)
H6W1_20.34130.38380.23500.073*
H6W2_20.33720.35130.21100.073*
O7_20.1904 (4)0.6084 (4)0.18584 (13)0.0501 (5)
H7W1_20.16520.61110.17060.075*
H7W2_20.18920.65560.19210.075*
C1_20.4215 (6)0.6200 (6)0.1876 (2)0.0557 (9)
H1A_20.38340.67340.17980.067*
H1B_20.48080.62680.18050.067*
C2_20.4315 (5)0.6167 (6)0.22311 (19)0.0545 (9)
H2A_20.46920.56310.23090.065*
H2B_20.45900.67520.23190.065*
C3_20.3368 (5)0.5988 (6)0.26407 (17)0.0469 (8)
H3A_20.36250.65550.27470.056*
H3B_20.37080.54330.27260.056*
C4_20.2366 (5)0.5890 (6)0.26789 (18)0.0466 (8)
H4A_20.22900.58050.28960.056*
H4B_20.20290.64530.26000.056*
C5_20.1086 (5)0.4894 (6)0.2481 (2)0.0599 (10)
H5A_20.07500.54350.23850.072*
H5B_20.09070.47940.26860.072*
C6_20.0903 (6)0.4025 (7)0.22865 (19)0.0637 (10)
H6A_20.12570.34920.23810.076*
H6B_20.02610.38590.22700.076*
C7_20.1188 (6)0.3409 (6)0.17865 (18)0.0552 (9)
H7A_20.05830.31340.17380.066*
H7B_20.15890.29260.18900.066*
C8_20.1536 (5)0.3724 (6)0.14953 (19)0.0520 (8)
H8A_20.17100.31750.13790.062*
H8B_20.10690.40780.13650.062*
C9_20.3006 (5)0.4355 (6)0.13784 (18)0.0432 (7)
H9A_20.27270.43280.11640.052*
H9B_20.34220.38190.14180.052*
C10_20.3511 (5)0.5290 (6)0.14424 (17)0.0476 (8)
H10A_20.40350.53210.13290.057*
H10B_20.31130.58270.13820.057*
Cu3_30.24897 (10)0.49849 (10)0.39822 (4)0.0312 (3)
O1_30.1186 (3)0.4742 (4)0.42233 (12)0.0425 (5)
O2_30.1592 (3)0.3965 (4)0.36837 (12)0.0449 (5)
O3_30.3019 (3)0.4896 (4)0.35176 (11)0.0462 (6)
O4_30.3932 (3)0.5676 (4)0.40485 (13)0.0512 (6)
O5_30.2734 (3)0.5618 (3)0.44338 (11)0.0452 (5)
O6_30.1963 (4)0.6165 (4)0.38263 (13)0.0489 (5)
H6W1_30.17560.62160.36730.073*
H6W2_30.17220.64450.39210.073*
O7_30.3049 (4)0.3836 (4)0.41530 (14)0.0501 (5)
H7W1_30.31000.34230.40620.075*
H7W2_30.33790.37940.42840.075*
C1_30.0745 (6)0.3923 (6)0.41118 (19)0.0557 (9)
H1A_30.01360.39000.41730.067*
H1B_30.10790.33640.41960.067*
C2_30.0694 (5)0.3935 (6)0.37669 (18)0.0545 (9)
H2A_30.03820.33670.36800.065*
H2B_30.03530.44900.36840.065*
C3_30.1652 (5)0.4028 (5)0.33614 (17)0.0469 (8)
H3A_30.13300.45870.32720.056*
H3B_30.13950.34630.32540.056*
C4_30.2668 (5)0.4105 (5)0.33376 (18)0.0466 (8)
H4A_30.29770.35240.34140.056*
H4B_30.27650.41930.31220.056*
C5_30.3976 (5)0.5002 (6)0.35522 (19)0.0599 (10)
H5A_30.41840.51030.33510.072*
H5B_30.42710.44350.36460.072*
C6_30.4197 (6)0.5852 (7)0.37574 (19)0.0637 (10)
H6A_30.48470.59790.37780.076*
H6B_30.38790.64100.36650.076*
C7_30.3918 (6)0.6470 (6)0.42499 (18)0.0552 (9)
H7A_30.35570.69820.41450.066*
H7B_30.45330.67050.43090.066*
C8_30.3514 (5)0.6166 (6)0.45302 (19)0.0520 (8)
H8A_30.39520.57890.46650.062*
H8B_30.33520.67220.46450.062*
C9_30.2034 (5)0.5619 (6)0.46261 (18)0.0432 (7)
H9A_30.16650.61920.45900.052*
H9B_30.22930.56080.48430.052*
C10_30.1462 (5)0.4753 (6)0.45498 (17)0.0476 (8)
H10A_30.18100.41820.46120.057*
H10B_30.09310.47690.46600.057*
Cu4_40.24767 (10)0.49935 (10)0.59836 (4)0.0321 (3)
O1_40.1217 (3)0.4668 (4)0.62408 (12)0.0425 (5)
O2_40.1637 (3)0.3900 (3)0.57037 (12)0.0449 (5)
O3_40.2972 (3)0.4930 (4)0.55148 (11)0.0462 (6)
O4_40.3871 (3)0.5803 (4)0.60245 (13)0.0512 (6)
O5_40.2704 (3)0.5660 (3)0.64290 (11)0.0452 (5)
O6_40.1812 (4)0.6083 (4)0.58151 (13)0.0489 (5)
H6W1_40.17480.62000.56530.073*
H6W2_40.17040.65160.58900.073*
O7_40.3119 (4)0.3889 (4)0.61574 (14)0.0501 (5)
H7W1_40.34200.40080.62920.075*
H7W2_40.33390.35260.60780.075*
C1_40.0818 (6)0.3808 (6)0.61344 (19)0.0557 (9)
H1A_40.02170.37460.62000.067*
H1B_40.11900.32750.62190.067*
C2_40.0744 (5)0.3808 (6)0.57867 (19)0.0545 (9)
H2A_40.04690.32160.57040.065*
H2B_40.03660.43360.57020.065*
C3_40.1692 (5)0.3953 (6)0.53822 (17)0.0469 (8)
H3A_40.13290.44830.52900.056*
H3B_40.14690.33670.52800.056*
C4_40.2682 (5)0.4100 (5)0.53476 (18)0.0466 (8)
H4A_40.30390.35540.54300.056*
H4B_40.27580.41760.51300.056*
C5_40.3901 (5)0.5148 (6)0.55325 (19)0.0599 (10)
H5A_40.40620.52640.53260.072*
H5B_40.42620.46160.56230.072*
C6_40.4091 (6)0.6003 (7)0.57258 (18)0.0637 (10)
H6A_40.47310.61730.57370.076*
H6B_40.37290.65360.56360.076*
C7_40.3793 (6)0.6580 (6)0.62250 (18)0.0552 (9)
H7A_40.33680.70450.61230.066*
H7B_40.43820.68880.62740.066*
C8_40.3467 (5)0.6242 (6)0.65144 (19)0.0520 (8)
H8A_40.39430.58820.66390.062*
H8B_40.33010.67820.66360.062*
C9_40.2015 (5)0.5622 (6)0.66273 (18)0.0432 (7)
H9A_40.16100.61670.65890.052*
H9B_40.22870.56410.68430.052*
C10_40.1497 (5)0.4724 (5)0.65642 (17)0.0476 (8)
H10A_40.18790.41800.66320.057*
H10B_40.09690.47190.66760.057*
Cu5_50.25300 (8)0.50042 (8)0.80328 (3)0.0317 (4)
O1_50.3808 (3)0.5272 (4)0.77833 (12)0.0425 (5)
O2_50.3413 (3)0.6035 (4)0.83212 (12)0.0449 (5)
O3_50.2001 (3)0.5091 (4)0.84946 (12)0.0462 (6)
O4_50.1087 (3)0.4309 (4)0.79662 (13)0.0512 (6)
O5_50.2308 (3)0.4364 (4)0.75824 (12)0.0452 (5)
O6_50.3095 (4)0.3849 (4)0.81922 (13)0.0489 (5)
H6W1_50.32970.37220.83450.073*
H6W2_50.32790.35140.80930.073*
O7_50.1972 (4)0.6152 (4)0.78608 (13)0.0501 (5)
H7W1_50.15990.61250.77410.075*
H7W2_50.18730.65410.79550.075*
C1_50.4255 (5)0.6135 (6)0.79012 (19)0.0557 (9)
H1A_50.39040.66890.78220.067*
H1B_50.48570.61780.78360.067*
C2_50.4327 (5)0.6103 (6)0.82514 (19)0.0545 (9)
H2A_50.46810.55530.83320.065*
H2B_50.46180.66780.83420.065*
C3_50.3328 (5)0.5972 (6)0.86478 (17)0.0469 (8)
H3A_50.35940.65320.87560.056*
H3B_50.36450.54100.87370.056*
C4_50.2330 (5)0.5909 (6)0.86797 (18)0.0466 (8)
H4A_50.22390.58190.88960.056*
H4B_50.20140.64860.86020.056*
C5_50.1021 (5)0.4983 (6)0.8458 (2)0.0599 (10)
H5A_50.07300.55440.83580.072*
H5B_50.08100.49060.86590.072*
C6_50.0784 (6)0.4122 (7)0.82629 (19)0.0637 (10)
H6A_50.10890.35620.83590.076*
H6B_50.01310.40120.82380.076*
C7_50.1108 (6)0.3481 (6)0.77687 (19)0.0552 (9)
H7A_50.04960.32340.77120.066*
H7B_50.14810.29820.78760.066*
C8_50.1512 (5)0.3803 (6)0.74813 (19)0.0520 (8)
H8A_50.16760.32520.73640.062*
H8B_50.10710.41820.73490.062*
C9_50.3006 (5)0.4367 (6)0.73856 (19)0.0432 (7)
H9A_50.27410.43510.71690.052*
H9B_50.33980.38130.74270.052*
C10_50.3545 (5)0.5273 (6)0.74540 (18)0.0476 (8)
H10A_50.40780.52790.73450.057*
H10B_50.31730.58280.73910.057*
N1_60.0846 (5)0.6892 (6)0.09107 (18)0.0429 (4)
O8_60.0617 (4)0.6195 (4)0.07664 (15)0.0687 (5)
O9_60.1582 (4)0.7314 (5)0.08095 (15)0.0689 (5)
O10_60.0421 (4)0.7169 (5)0.11594 (15)0.0770 (6)
N2_70.1050 (6)0.6810 (6)0.11351 (19)0.0429 (4)
O8_70.0913 (4)0.6076 (5)0.12842 (16)0.0687 (5)
O9_70.1798 (4)0.7233 (4)0.11907 (15)0.0689 (5)
O10_70.0488 (5)0.7116 (5)0.09250 (16)0.0770 (6)
N3_80.0901 (5)0.6872 (6)0.3118 (2)0.0429 (4)
O8_80.0755 (4)0.6197 (5)0.32797 (16)0.0687 (5)
O9_80.1543 (4)0.7425 (4)0.32017 (15)0.0689 (5)
O10_80.0426 (5)0.7031 (5)0.28689 (18)0.0770 (6)
N4_90.0942 (6)0.6890 (6)0.51084 (19)0.0429 (4)
O8_90.0675 (4)0.6166 (5)0.52303 (15)0.0687 (5)
O9_90.1697 (5)0.7214 (4)0.52091 (16)0.0689 (5)
O10_90.0493 (5)0.7235 (5)0.48808 (17)0.0770 (6)
N5_100.1012 (5)0.6850 (6)0.71409 (18)0.0429 (4)
O8_100.0927 (4)0.6115 (4)0.72993 (15)0.0687 (5)
O9_100.1679 (5)0.7359 (5)0.72073 (16)0.0689 (5)
O10_100.0446 (5)0.7032 (5)0.69174 (16)0.0770 (6)
N6_110.3952 (5)0.3181 (6)0.08496 (18)0.0429 (4)
O8_110.4043 (4)0.3920 (4)0.07020 (15)0.0687 (5)
O9_110.3244 (4)0.2675 (5)0.07833 (15)0.0689 (5)
O10_110.4513 (5)0.2933 (5)0.10697 (15)0.0770 (6)
N7_120.4121 (5)0.3096 (6)0.29107 (19)0.0429 (4)
O8_120.4369 (4)0.3795 (5)0.27718 (15)0.0687 (5)
O9_120.3417 (5)0.2673 (5)0.28007 (17)0.0689 (5)
O10_120.4562 (5)0.2820 (5)0.31515 (16)0.0770 (6)
N8_130.4042 (5)0.3145 (6)0.4870 (2)0.0429 (4)
O8_130.4138 (4)0.3856 (5)0.47049 (15)0.0687 (5)
O9_130.3391 (5)0.2604 (5)0.47960 (17)0.0689 (5)
O10_130.4558 (5)0.2999 (5)0.51146 (17)0.0770 (6)
N9_140.3976 (6)0.3173 (6)0.6874 (2)0.0429 (4)
O8_140.4133 (4)0.3897 (5)0.67274 (16)0.0687 (5)
O9_140.3225 (4)0.2738 (4)0.68085 (15)0.0689 (5)
O10_140.4518 (5)0.2867 (5)0.70918 (17)0.0770 (6)
N10_150.4127 (5)0.3118 (6)0.8896 (2)0.0429 (4)
O8_150.4304 (4)0.3799 (5)0.87383 (16)0.0687 (5)
O9_150.3497 (4)0.2560 (4)0.88036 (14)0.0689 (5)
O10_150.4585 (5)0.2940 (5)0.91485 (16)0.0770 (6)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu1_10.0334 (9)0.0314 (11)0.0277 (8)0.0052 (8)0.0032 (7)0.0022 (8)
O1_10.0423 (12)0.0456 (12)0.0396 (12)0.0052 (10)0.0048 (9)0.0016 (9)
O2_10.0420 (12)0.0538 (13)0.0386 (12)0.0014 (10)0.0036 (9)0.0025 (10)
O3_10.0459 (13)0.0504 (14)0.0434 (12)0.0015 (9)0.0098 (10)0.0101 (10)
O4_10.0504 (12)0.0553 (14)0.0494 (13)0.0088 (10)0.0115 (10)0.0065 (11)
O5_10.0457 (12)0.0497 (13)0.0409 (11)0.0106 (10)0.0089 (9)0.0144 (10)
O6_10.0697 (14)0.0420 (12)0.0337 (11)0.0208 (10)0.0016 (10)0.0011 (9)
O7_10.0640 (13)0.0413 (12)0.0412 (12)0.0201 (10)0.0077 (10)0.0046 (9)
C1_10.052 (2)0.053 (2)0.064 (2)0.0172 (16)0.0169 (16)0.0115 (17)
C2_10.0397 (19)0.061 (2)0.063 (2)0.0139 (15)0.0059 (15)0.0194 (17)
C3_10.065 (2)0.0372 (18)0.0357 (17)0.0017 (15)0.0037 (15)0.0120 (13)
C4_10.068 (2)0.0395 (19)0.0332 (17)0.0129 (15)0.0100 (14)0.0025 (14)
C5_10.053 (2)0.079 (3)0.050 (2)0.0073 (17)0.0204 (17)0.0089 (18)
C6_10.055 (2)0.083 (3)0.058 (2)0.0209 (19)0.0238 (17)0.002 (2)
C7_10.060 (2)0.051 (2)0.056 (2)0.0185 (17)0.0089 (16)0.0129 (17)
C8_10.049 (2)0.053 (2)0.052 (2)0.0105 (16)0.0006 (15)0.0167 (16)
C9_10.0509 (18)0.051 (2)0.0300 (15)0.0072 (15)0.0118 (13)0.0014 (14)
C10_10.053 (2)0.054 (2)0.0375 (17)0.0001 (16)0.0125 (15)0.0052 (15)
Cu2_20.0357 (8)0.0305 (9)0.0310 (8)0.0025 (7)0.0035 (6)0.0009 (7)
O1_20.0423 (12)0.0456 (12)0.0396 (12)0.0052 (10)0.0048 (9)0.0016 (9)
O2_20.0420 (12)0.0538 (13)0.0386 (12)0.0014 (10)0.0036 (9)0.0025 (10)
O3_20.0459 (13)0.0504 (14)0.0434 (12)0.0015 (9)0.0098 (10)0.0101 (10)
O4_20.0504 (12)0.0553 (14)0.0494 (13)0.0088 (10)0.0115 (10)0.0065 (11)
O5_20.0457 (12)0.0497 (13)0.0409 (11)0.0106 (10)0.0089 (9)0.0144 (10)
O6_20.0697 (14)0.0420 (12)0.0337 (11)0.0208 (10)0.0016 (10)0.0011 (9)
O7_20.0640 (13)0.0413 (12)0.0412 (12)0.0201 (10)0.0077 (10)0.0046 (9)
C1_20.052 (2)0.053 (2)0.064 (2)0.0172 (16)0.0169 (16)0.0115 (17)
C2_20.0397 (19)0.061 (2)0.063 (2)0.0139 (15)0.0059 (15)0.0194 (17)
C3_20.065 (2)0.0372 (18)0.0357 (17)0.0017 (15)0.0037 (15)0.0120 (13)
C4_20.068 (2)0.0395 (19)0.0332 (17)0.0129 (15)0.0100 (14)0.0025 (14)
C5_20.053 (2)0.079 (3)0.050 (2)0.0073 (17)0.0204 (17)0.0089 (18)
C6_20.055 (2)0.083 (3)0.058 (2)0.0209 (19)0.0238 (17)0.002 (2)
C7_20.060 (2)0.051 (2)0.056 (2)0.0185 (17)0.0089 (16)0.0129 (17)
C8_20.049 (2)0.053 (2)0.052 (2)0.0105 (16)0.0006 (15)0.0167 (16)
C9_20.0509 (18)0.051 (2)0.0300 (15)0.0072 (15)0.0118 (13)0.0014 (14)
C10_20.053 (2)0.054 (2)0.0375 (17)0.0001 (16)0.0125 (15)0.0052 (15)
Cu3_30.0332 (6)0.0286 (6)0.0316 (6)0.0027 (5)0.0037 (4)0.0011 (5)
O1_30.0423 (12)0.0456 (12)0.0396 (12)0.0052 (10)0.0048 (9)0.0016 (9)
O2_30.0420 (12)0.0538 (13)0.0386 (12)0.0014 (10)0.0036 (9)0.0025 (10)
O3_30.0459 (13)0.0504 (14)0.0434 (12)0.0015 (9)0.0098 (10)0.0101 (10)
O4_30.0504 (12)0.0553 (14)0.0494 (13)0.0088 (10)0.0115 (10)0.0065 (11)
O5_30.0457 (12)0.0497 (13)0.0409 (11)0.0106 (10)0.0089 (9)0.0144 (10)
O6_30.0697 (14)0.0420 (12)0.0337 (11)0.0208 (10)0.0016 (10)0.0011 (9)
O7_30.0640 (13)0.0413 (12)0.0412 (12)0.0201 (10)0.0077 (10)0.0046 (9)
C1_30.052 (2)0.053 (2)0.064 (2)0.0172 (16)0.0169 (16)0.0115 (17)
C2_30.0397 (19)0.061 (2)0.063 (2)0.0139 (15)0.0059 (15)0.0194 (17)
C3_30.065 (2)0.0372 (18)0.0357 (17)0.0017 (15)0.0037 (15)0.0120 (13)
C4_30.068 (2)0.0395 (19)0.0332 (17)0.0129 (15)0.0100 (14)0.0025 (14)
C5_30.053 (2)0.079 (3)0.050 (2)0.0073 (17)0.0204 (17)0.0089 (18)
C6_30.055 (2)0.083 (3)0.058 (2)0.0209 (19)0.0238 (17)0.002 (2)
C7_30.060 (2)0.051 (2)0.056 (2)0.0185 (17)0.0089 (16)0.0129 (17)
C8_30.049 (2)0.053 (2)0.052 (2)0.0105 (16)0.0006 (15)0.0167 (16)
C9_30.0509 (18)0.051 (2)0.0300 (15)0.0072 (15)0.0118 (13)0.0014 (14)
C10_30.053 (2)0.054 (2)0.0375 (17)0.0001 (16)0.0125 (15)0.0052 (15)
Cu4_40.0324 (6)0.0327 (7)0.0312 (6)0.0040 (5)0.0042 (4)0.0014 (5)
O1_40.0423 (12)0.0456 (12)0.0396 (12)0.0052 (10)0.0048 (9)0.0016 (9)
O2_40.0420 (12)0.0538 (13)0.0386 (12)0.0014 (10)0.0036 (9)0.0025 (10)
O3_40.0459 (13)0.0504 (14)0.0434 (12)0.0015 (9)0.0098 (10)0.0101 (10)
O4_40.0504 (12)0.0553 (14)0.0494 (13)0.0088 (10)0.0115 (10)0.0065 (11)
O5_40.0457 (12)0.0497 (13)0.0409 (11)0.0106 (10)0.0089 (9)0.0144 (10)
O6_40.0697 (14)0.0420 (12)0.0337 (11)0.0208 (10)0.0016 (10)0.0011 (9)
O7_40.0640 (13)0.0413 (12)0.0412 (12)0.0201 (10)0.0077 (10)0.0046 (9)
C1_40.052 (2)0.053 (2)0.064 (2)0.0172 (16)0.0169 (16)0.0115 (17)
C2_40.0397 (19)0.061 (2)0.063 (2)0.0139 (15)0.0059 (15)0.0194 (17)
C3_40.065 (2)0.0372 (18)0.0357 (17)0.0017 (15)0.0037 (15)0.0120 (13)
C4_40.068 (2)0.0395 (19)0.0332 (17)0.0129 (15)0.0100 (14)0.0025 (14)
C5_40.053 (2)0.079 (3)0.050 (2)0.0073 (17)0.0204 (17)0.0089 (18)
C6_40.055 (2)0.083 (3)0.058 (2)0.0209 (19)0.0238 (17)0.002 (2)
C7_40.060 (2)0.051 (2)0.056 (2)0.0185 (17)0.0089 (16)0.0129 (17)
C8_40.049 (2)0.053 (2)0.052 (2)0.0105 (16)0.0006 (15)0.0167 (16)
C9_40.0509 (18)0.051 (2)0.0300 (15)0.0072 (15)0.0118 (13)0.0014 (14)
C10_40.053 (2)0.054 (2)0.0375 (17)0.0001 (16)0.0125 (15)0.0052 (15)
Cu5_50.0361 (8)0.0294 (9)0.0290 (8)0.0033 (7)0.0023 (6)0.0009 (7)
O1_50.0423 (12)0.0456 (12)0.0396 (12)0.0052 (10)0.0048 (9)0.0016 (9)
O2_50.0420 (12)0.0538 (13)0.0386 (12)0.0014 (10)0.0036 (9)0.0025 (10)
O3_50.0459 (13)0.0504 (14)0.0434 (12)0.0015 (9)0.0098 (10)0.0101 (10)
O4_50.0504 (12)0.0553 (14)0.0494 (13)0.0088 (10)0.0115 (10)0.0065 (11)
O5_50.0457 (12)0.0497 (13)0.0409 (11)0.0106 (10)0.0089 (9)0.0144 (10)
O6_50.0697 (14)0.0420 (12)0.0337 (11)0.0208 (10)0.0016 (10)0.0011 (9)
O7_50.0640 (13)0.0413 (12)0.0412 (12)0.0201 (10)0.0077 (10)0.0046 (9)
C1_50.052 (2)0.053 (2)0.064 (2)0.0172 (16)0.0169 (16)0.0115 (17)
C2_50.0397 (19)0.061 (2)0.063 (2)0.0139 (15)0.0059 (15)0.0194 (17)
C3_50.065 (2)0.0372 (18)0.0357 (17)0.0017 (15)0.0037 (15)0.0120 (13)
C4_50.068 (2)0.0395 (19)0.0332 (17)0.0129 (15)0.0100 (14)0.0025 (14)
C5_50.053 (2)0.079 (3)0.050 (2)0.0073 (17)0.0204 (17)0.0089 (18)
C6_50.055 (2)0.083 (3)0.058 (2)0.0209 (19)0.0238 (17)0.002 (2)
C7_50.060 (2)0.051 (2)0.056 (2)0.0185 (17)0.0089 (16)0.0129 (17)
C8_50.049 (2)0.053 (2)0.052 (2)0.0105 (16)0.0006 (15)0.0167 (16)
C9_50.0509 (18)0.051 (2)0.0300 (15)0.0072 (15)0.0118 (13)0.0014 (14)
C10_50.053 (2)0.054 (2)0.0375 (17)0.0001 (16)0.0125 (15)0.0052 (15)
N1_60.0528 (12)0.0376 (11)0.0387 (10)0.0049 (9)0.0074 (9)0.0051 (9)
O8_60.0886 (13)0.0484 (10)0.0707 (12)0.0185 (9)0.0164 (10)0.0158 (9)
O9_60.0785 (13)0.0651 (12)0.0597 (11)0.0267 (10)0.0037 (9)0.0047 (9)
O10_60.0732 (13)0.0874 (14)0.0644 (12)0.0216 (11)0.0146 (10)0.0114 (10)
N2_70.0528 (12)0.0376 (11)0.0387 (10)0.0049 (9)0.0074 (9)0.0051 (9)
O8_70.0886 (13)0.0484 (10)0.0707 (12)0.0185 (9)0.0164 (10)0.0158 (9)
O9_70.0785 (13)0.0651 (12)0.0597 (11)0.0267 (10)0.0037 (9)0.0047 (9)
O10_70.0732 (13)0.0874 (14)0.0644 (12)0.0216 (11)0.0146 (10)0.0114 (10)
N3_80.0528 (12)0.0376 (11)0.0387 (10)0.0049 (9)0.0074 (9)0.0051 (9)
O8_80.0886 (13)0.0484 (10)0.0707 (12)0.0185 (9)0.0164 (10)0.0158 (9)
O9_80.0785 (13)0.0651 (12)0.0597 (11)0.0267 (10)0.0037 (9)0.0047 (9)
O10_80.0732 (13)0.0874 (14)0.0644 (12)0.0216 (11)0.0146 (10)0.0114 (10)
N4_90.0528 (12)0.0376 (11)0.0387 (10)0.0049 (9)0.0074 (9)0.0051 (9)
O8_90.0886 (13)0.0484 (10)0.0707 (12)0.0185 (9)0.0164 (10)0.0158 (9)
O9_90.0785 (13)0.0651 (12)0.0597 (11)0.0267 (10)0.0037 (9)0.0047 (9)
O10_90.0732 (13)0.0874 (14)0.0644 (12)0.0216 (11)0.0146 (10)0.0114 (10)
N5_100.0528 (12)0.0376 (11)0.0387 (10)0.0049 (9)0.0074 (9)0.0051 (9)
O8_100.0886 (13)0.0484 (10)0.0707 (12)0.0185 (9)0.0164 (10)0.0158 (9)
O9_100.0785 (13)0.0651 (12)0.0597 (11)0.0267 (10)0.0037 (9)0.0047 (9)
O10_100.0732 (13)0.0874 (14)0.0644 (12)0.0216 (11)0.0146 (10)0.0114 (10)
N6_110.0528 (12)0.0376 (11)0.0387 (10)0.0049 (9)0.0074 (9)0.0051 (9)
O8_110.0886 (13)0.0484 (10)0.0707 (12)0.0185 (9)0.0164 (10)0.0158 (9)
O9_110.0785 (13)0.0651 (12)0.0597 (11)0.0267 (10)0.0037 (9)0.0047 (9)
O10_110.0732 (13)0.0874 (14)0.0644 (12)0.0216 (11)0.0146 (10)0.0114 (10)
N7_120.0528 (12)0.0376 (11)0.0387 (10)0.0049 (9)0.0074 (9)0.0051 (9)
O8_120.0886 (13)0.0484 (10)0.0707 (12)0.0185 (9)0.0164 (10)0.0158 (9)
O9_120.0785 (13)0.0651 (12)0.0597 (11)0.0267 (10)0.0037 (9)0.0047 (9)
O10_120.0732 (13)0.0874 (14)0.0644 (12)0.0216 (11)0.0146 (10)0.0114 (10)
N8_130.0528 (12)0.0376 (11)0.0387 (10)0.0049 (9)0.0074 (9)0.0051 (9)
O8_130.0886 (13)0.0484 (10)0.0707 (12)0.0185 (9)0.0164 (10)0.0158 (9)
O9_130.0785 (13)0.0651 (12)0.0597 (11)0.0267 (10)0.0037 (9)0.0047 (9)
O10_130.0732 (13)0.0874 (14)0.0644 (12)0.0216 (11)0.0146 (10)0.0114 (10)
N9_140.0528 (12)0.0376 (11)0.0387 (10)0.0049 (9)0.0074 (9)0.0051 (9)
O8_140.0886 (13)0.0484 (10)0.0707 (12)0.0185 (9)0.0164 (10)0.0158 (9)
O9_140.0785 (13)0.0651 (12)0.0597 (11)0.0267 (10)0.0037 (9)0.0047 (9)
O10_140.0732 (13)0.0874 (14)0.0644 (12)0.0216 (11)0.0146 (10)0.0114 (10)
N10_150.0528 (12)0.0376 (11)0.0387 (10)0.0049 (9)0.0074 (9)0.0051 (9)
O8_150.0886 (13)0.0484 (10)0.0707 (12)0.0185 (9)0.0164 (10)0.0158 (9)
O9_150.0785 (13)0.0651 (12)0.0597 (11)0.0267 (10)0.0037 (9)0.0047 (9)
O10_150.0732 (13)0.0874 (14)0.0644 (12)0.0216 (11)0.0146 (10)0.0114 (10)
Geometric parameters (Å, º) top
Cu1_1—O7_11.892 (6)C7_3—H7B_30.9700
Cu1_1—O6_11.907 (6)C8_3—H8A_30.9700
Cu1_1—O5_12.141 (5)C8_3—H8B_30.9700
Cu1_1—O2_12.224 (5)C9_3—C10_31.490 (9)
Cu1_1—O3_12.247 (5)C9_3—H9A_30.9700
Cu1_1—O4_12.321 (5)C9_3—H9B_30.9700
Cu1_1—O1_12.325 (5)C10_3—H10A_30.9700
O1_1—C10_11.428 (8)C10_3—H10B_30.9700
O1_1—C1_11.452 (8)Cu4_4—O6_41.907 (6)
O2_1—C3_11.435 (8)Cu4_4—O7_41.916 (6)
O2_1—C2_11.440 (8)Cu4_4—O5_42.131 (5)
O3_1—C4_11.443 (8)Cu4_4—O2_42.229 (5)
O3_1—C5_11.453 (8)Cu4_4—O3_42.247 (5)
O4_1—C7_11.419 (8)Cu4_4—O1_42.332 (5)
O4_1—C6_11.435 (8)Cu4_4—O4_42.337 (5)
O5_1—C9_11.424 (8)O1_4—C1_41.393 (8)
O5_1—C8_11.428 (8)O1_4—C10_41.412 (8)
O6_1—H6W1_10.709O2_4—C3_41.409 (8)
O6_1—H6W2_10.715O2_4—C2_41.415 (7)
O7_1—H7W1_10.707O3_4—C5_41.398 (8)
O7_1—H7W2_10.714O3_4—C4_41.406 (8)
C1_1—C2_11.485 (10)O4_4—C6_41.403 (8)
C1_1—H1A_10.9700O4_4—C7_41.405 (8)
C1_1—H1B_10.9700O5_4—C8_41.402 (8)
C2_1—H2A_10.9700O5_4—C9_41.415 (8)
C2_1—H2B_10.9700O6_4—H6W1_40.715
C3_1—C4_11.476 (9)O6_4—H6W2_40.715
C3_1—H3A_10.9700O7_4—H7W1_40.706
C3_1—H3B_10.9700O7_4—H7W2_40.714
C4_1—H4A_10.9700C1_4—C2_41.497 (10)
C4_1—H4B_10.9700C1_4—H1A_40.9700
C5_1—C6_11.527 (11)C1_4—H1B_40.9700
C5_1—H5A_10.9700C2_4—H2A_40.9700
C5_1—H5B_10.9700C2_4—H2B_40.9700
C6_1—H6A_10.9700C3_4—C4_41.503 (9)
C6_1—H6B_10.9700C3_4—H3A_40.9700
C7_1—C8_11.471 (10)C3_4—H3B_40.9700
C7_1—H7A_10.9700C4_4—H4A_40.9700
C7_1—H7B_10.9700C4_4—H4B_40.9700
C8_1—H8A_10.9700C5_4—C6_41.466 (10)
C8_1—H8B_10.9700C5_4—H5A_40.9700
C9_1—C10_11.499 (9)C5_4—H5B_40.9700
C9_1—H9A_10.9700C6_4—H6A_40.9700
C9_1—H9B_10.9700C6_4—H6B_40.9700
C10_1—H10A_10.9700C7_4—C8_41.478 (9)
C10_1—H10B_10.9700C7_4—H7A_40.9700
Cu2_2—O7_21.899 (6)C7_4—H7B_40.9700
Cu2_2—O6_21.915 (6)C8_4—H8A_40.9700
Cu2_2—O5_22.141 (5)C8_4—H8B_40.9700
Cu2_2—O2_22.210 (5)C9_4—C10_41.478 (9)
Cu2_2—O3_22.246 (5)C9_4—H9A_40.9700
Cu2_2—O4_22.314 (5)C9_4—H9B_40.9700
Cu2_2—O1_22.327 (5)C10_4—H10A_40.9700
O1_2—C10_21.429 (8)C10_4—H10B_40.9700
O1_2—C1_21.452 (8)Cu5_5—O6_51.908 (6)
O2_2—C2_21.437 (8)Cu5_5—O7_51.912 (6)
O2_2—C3_21.447 (8)Cu5_5—O5_52.134 (5)
O3_2—C4_21.436 (8)Cu5_5—O2_52.220 (5)
O3_2—C5_21.439 (8)Cu5_5—O3_52.243 (5)
O4_2—C7_21.420 (8)Cu5_5—O1_52.323 (5)
O4_2—C6_21.436 (8)Cu5_5—O4_52.327 (5)
O5_2—C9_21.440 (8)O1_5—C10_51.431 (8)
O5_2—C8_21.441 (8)O1_5—C1_51.437 (8)
O6_2—H6W1_20.712O2_5—C2_51.425 (8)
O6_2—H6W2_20.718O2_5—C3_51.440 (8)
O7_2—H7W1_20.718O3_5—C5_51.444 (8)
O7_2—H7W2_20.715O3_5—C4_51.446 (8)
C1_2—C2_21.526 (10)O4_5—C6_51.438 (8)
C1_2—H1A_20.9700O4_5—C7_51.443 (8)
C1_2—H1B_20.9700O5_5—C9_51.419 (8)
C2_2—H2A_20.9700O5_5—C8_51.436 (8)
C2_2—H2B_20.9700O6_5—H6W1_50.713
C3_2—C4_21.516 (9)O6_5—H6W2_50.714
C3_2—H3A_20.9700O7_5—H7W1_50.708
C3_2—H3B_20.9700O7_5—H7W2_50.706
C4_2—H4A_20.9700C1_5—C2_51.509 (10)
C4_2—H4B_20.9700C1_5—H1A_50.9700
C5_2—C6_21.483 (11)C1_5—H1B_50.9700
C5_2—H5A_20.9700C2_5—H2A_50.9700
C5_2—H5B_20.9700C2_5—H2B_50.9700
C6_2—H6A_20.9700C3_5—C4_51.502 (9)
C6_2—H6B_20.9700C3_5—H3A_50.9700
C7_2—C8_21.490 (10)C3_5—H3B_50.9700
C7_2—H7A_20.9700C4_5—H4A_50.9700
C7_2—H7B_20.9700C4_5—H4B_50.9700
C8_2—H8A_20.9700C5_5—C6_51.486 (10)
C8_2—H8B_20.9700C5_5—H5A_50.9700
C9_2—C10_21.512 (9)C5_5—H5B_50.9700
C9_2—H9A_20.9700C6_5—H6A_50.9700
C9_2—H9B_20.9700C6_5—H6B_50.9700
C10_2—H10A_20.9700C7_5—C8_51.517 (10)
C10_2—H10B_20.9700C7_5—H7A_50.9700
Cu3_3—O6_31.912 (6)C7_5—H7B_50.9700
Cu3_3—O7_31.913 (6)C8_5—H8A_50.9700
Cu3_3—O5_32.137 (5)C8_5—H8B_50.9700
Cu3_3—O2_32.242 (5)C9_5—C10_51.506 (10)
Cu3_3—O3_32.255 (5)C9_5—H9A_50.9700
Cu3_3—O4_32.325 (5)C9_5—H9B_50.9700
Cu3_3—O1_32.330 (5)C10_5—H10A_50.9700
O1_3—C1_31.375 (8)C10_5—H10B_50.9700
O1_3—C10_31.422 (8)N1_6—O8_61.230 (8)
O2_3—C3_31.413 (8)N1_6—O10_61.238 (8)
O2_3—C2_31.420 (7)N1_6—O9_61.265 (8)
O3_3—C5_31.411 (8)N2_7—O10_71.229 (8)
O3_3—C4_31.413 (8)N2_7—O8_71.242 (8)
O4_3—C6_31.389 (8)N2_7—O9_71.250 (8)
O4_3—C7_31.414 (8)N3_8—O8_81.211 (9)
O5_3—C8_31.402 (8)N3_8—O10_81.230 (8)
O5_3—C9_31.409 (8)N3_8—O9_81.242 (8)
O6_3—H6W1_30.699N4_9—O10_91.216 (8)
O6_3—H6W2_30.697N4_9—O8_91.230 (9)
O7_3—H7W1_30.710N4_9—O9_91.233 (8)
O7_3—H7W2_30.702N5_10—O9_101.221 (8)
C1_3—C2_31.487 (10)N5_10—O10_101.223 (8)
C1_3—H1A_30.9700N5_10—O8_101.251 (8)
C1_3—H1B_30.9700N6_11—O10_111.231 (7)
C2_3—H2A_30.9700N6_11—O8_111.231 (8)
C2_3—H2B_30.9700N6_11—O9_111.265 (8)
C3_3—C4_31.521 (9)N7_12—O10_121.221 (8)
C3_3—H3A_30.9700N7_12—O8_121.228 (8)
C3_3—H3B_30.9700N7_12—O9_121.238 (8)
C4_3—H4A_30.9700N8_13—O9_131.234 (8)
C4_3—H4B_30.9700N8_13—O10_131.239 (8)
C5_3—C6_31.495 (10)N8_13—O8_131.245 (9)
C5_3—H5A_30.9700N9_14—O10_141.235 (8)
C5_3—H5B_30.9700N9_14—O8_141.232 (9)
C6_3—H6A_30.9700N9_14—O9_141.265 (8)
C6_3—H6B_30.9700N10_15—O8_151.219 (8)
C7_3—C8_31.482 (10)N10_15—O10_151.238 (8)
C7_3—H7A_30.9700N10_15—O9_151.241 (8)
O7_1—Cu1_1—O6_1178.23 (17)O3_3—C5_3—C6_3106.7 (7)
O7_1—Cu1_1—O5_189.2 (2)O3_3—C5_3—H5A_3110.4
O6_1—Cu1_1—O5_189.1 (2)C6_3—C5_3—H5A_3110.4
O7_1—Cu1_1—O2_183.0 (2)O3_3—C5_3—H5B_3110.4
O6_1—Cu1_1—O2_198.0 (2)C6_3—C5_3—H5B_3110.4
O5_1—Cu1_1—O2_1143.5 (2)H5A_3—C5_3—H5B_3108.6
O7_1—Cu1_1—O3_196.7 (2)O4_3—C6_3—C5_3109.5 (7)
O6_1—Cu1_1—O3_185.0 (2)O4_3—C6_3—H6A_3109.8
O5_1—Cu1_1—O3_1143.7 (2)C5_3—C6_3—H6A_3109.8
O2_1—Cu1_1—O3_172.74 (19)O4_3—C6_3—H6B_3109.8
O7_1—Cu1_1—O4_187.5 (2)C5_3—C6_3—H6B_3109.8
O6_1—Cu1_1—O4_192.4 (2)H6A_3—C6_3—H6B_3108.2
O5_1—Cu1_1—O4_170.9 (2)O4_3—C7_3—C8_3108.7 (7)
O2_1—Cu1_1—O4_1143.7 (2)O4_3—C7_3—H7A_3110.0
O3_1—Cu1_1—O4_173.7 (2)C8_3—C7_3—H7A_3110.0
O7_1—Cu1_1—O1_191.4 (2)O4_3—C7_3—H7B_3110.0
O6_1—Cu1_1—O1_187.6 (2)C8_3—C7_3—H7B_3110.0
O5_1—Cu1_1—O1_171.4 (2)H7A_3—C7_3—H7B_3108.3
O2_1—Cu1_1—O1_173.2 (2)O5_3—C8_3—C7_3108.3 (7)
O3_1—Cu1_1—O1_1143.7 (2)O5_3—C8_3—H8A_3110.0
O4_1—Cu1_1—O1_1142.3 (2)C7_3—C8_3—H8A_3110.0
C10_1—O1_1—C1_1113.5 (6)O5_3—C8_3—H8B_3110.0
C10_1—O1_1—Cu1_1108.0 (4)C7_3—C8_3—H8B_3110.0
C1_1—O1_1—Cu1_1110.2 (5)H8A_3—C8_3—H8B_3108.4
C3_1—O2_1—C2_1116.4 (6)O5_3—C9_3—C10_3107.8 (7)
C3_1—O2_1—Cu1_1112.9 (4)O5_3—C9_3—H9A_3110.1
C2_1—O2_1—Cu1_1113.0 (4)C10_3—C9_3—H9A_3110.1
C4_1—O3_1—C5_1114.4 (6)O5_3—C9_3—H9B_3110.1
C4_1—O3_1—Cu1_1112.8 (4)C10_3—C9_3—H9B_3110.1
C5_1—O3_1—Cu1_1112.0 (4)H9A_3—C9_3—H9B_3108.5
C7_1—O4_1—C6_1115.0 (7)O1_3—C10_3—C9_3108.2 (6)
C7_1—O4_1—Cu1_1108.5 (5)O1_3—C10_3—H10A_3110.1
C6_1—O4_1—Cu1_1110.6 (5)C9_3—C10_3—H10A_3110.1
C9_1—O5_1—C8_1117.9 (6)O1_3—C10_3—H10B_3110.1
C9_1—O5_1—Cu1_1120.7 (5)C9_3—C10_3—H10B_3110.1
C8_1—O5_1—Cu1_1121.1 (5)H10A_3—C10_3—H10B_3108.4
Cu1_1—O6_1—H6W1_1131.4O6_4—Cu4_4—O7_4178.6 (3)
Cu1_1—O6_1—H6W2_1121.4O6_4—Cu4_4—O5_490.7 (2)
H6W1_1—O6_1—H6W2_1104.4O7_4—Cu4_4—O5_489.1 (2)
Cu1_1—O7_1—H7W1_1126.4O6_4—Cu4_4—O2_496.7 (2)
Cu1_1—O7_1—H7W2_1123.6O7_4—Cu4_4—O2_482.8 (2)
H7W1_1—O7_1—H7W2_1106.0O5_4—Cu4_4—O2_4143.7 (2)
O1_1—C1_1—C2_1105.6 (7)O6_4—Cu4_4—O3_484.0 (2)
O1_1—C1_1—H1A_1110.6O7_4—Cu4_4—O3_497.0 (2)
C2_1—C1_1—H1A_1110.6O5_4—Cu4_4—O3_4143.5 (2)
O1_1—C1_1—H1B_1110.6O2_4—Cu4_4—O3_472.77 (19)
C2_1—C1_1—H1B_1110.6O6_4—Cu4_4—O1_486.3 (2)
H1A_1—C1_1—H1B_1108.8O7_4—Cu4_4—O1_492.3 (2)
O2_1—C2_1—C1_1108.4 (6)O5_4—Cu4_4—O1_472.28 (19)
O2_1—C2_1—H2A_1110.0O2_4—Cu4_4—O1_472.75 (19)
C1_1—C2_1—H2A_1110.0O3_4—Cu4_4—O1_4142.73 (19)
O2_1—C2_1—H2B_1110.0O6_4—Cu4_4—O4_492.7 (2)
C1_1—C2_1—H2B_1110.0O7_4—Cu4_4—O4_488.5 (2)
H2A_1—C2_1—H2B_1108.4O5_4—Cu4_4—O4_471.6 (2)
O2_1—C3_1—C4_1106.5 (6)O2_4—Cu4_4—O4_4142.9 (2)
O2_1—C3_1—H3A_1110.4O3_4—Cu4_4—O4_472.7 (2)
C4_1—C3_1—H3A_1110.4O1_4—Cu4_4—O4_4143.8 (2)
O2_1—C3_1—H3B_1110.4C1_4—O1_4—C10_4115.7 (6)
C4_1—C3_1—H3B_1110.4C1_4—O1_4—Cu4_4109.9 (5)
H3A_1—C3_1—H3B_1108.6C10_4—O1_4—Cu4_4108.2 (4)
O3_1—C4_1—C3_1105.9 (6)C3_4—O2_4—C2_4115.5 (6)
O3_1—C4_1—H4A_1110.6C3_4—O2_4—Cu4_4113.8 (4)
C3_1—C4_1—H4A_1110.6C2_4—O2_4—Cu4_4113.3 (4)
O3_1—C4_1—H4B_1110.6C5_4—O3_4—C4_4116.1 (6)
C3_1—C4_1—H4B_1110.6C5_4—O3_4—Cu4_4111.8 (4)
H4A_1—C4_1—H4B_1108.7C4_4—O3_4—Cu4_4112.7 (4)
O3_1—C5_1—C6_1105.8 (6)C6_4—O4_4—C7_4117.6 (7)
O3_1—C5_1—H5A_1110.6C6_4—O4_4—Cu4_4109.4 (5)
C6_1—C5_1—H5A_1110.6C7_4—O4_4—Cu4_4106.3 (4)
O3_1—C5_1—H5B_1110.6C8_4—O5_4—C9_4118.5 (6)
C6_1—C5_1—H5B_1110.6C8_4—O5_4—Cu4_4121.5 (5)
H5A_1—C5_1—H5B_1108.7C9_4—O5_4—Cu4_4119.5 (4)
O4_1—C6_1—C5_1107.5 (7)Cu4_4—O6_4—H6W1_4123.8
O4_1—C6_1—H6A_1110.2Cu4_4—O6_4—H6W2_4129.5
C5_1—C6_1—H6A_1110.2H6W1_4—O6_4—H6W2_4104.1
O4_1—C6_1—H6B_1110.2Cu4_4—O7_4—H7W1_4111.3
C5_1—C6_1—H6B_1110.2Cu4_4—O7_4—H7W2_4128.2
H6A_1—C6_1—H6B_1108.5H7W1_4—O7_4—H7W2_4106.6
O4_1—C7_1—C8_1107.7 (7)O1_4—C1_4—C2_4107.9 (7)
O4_1—C7_1—H7A_1110.2O1_4—C1_4—H1A_4110.1
C8_1—C7_1—H7A_1110.2C2_4—C1_4—H1A_4110.1
O4_1—C7_1—H7B_1110.2O1_4—C1_4—H1B_4110.1
C8_1—C7_1—H7B_1110.2C2_4—C1_4—H1B_4110.1
H7A_1—C7_1—H7B_1108.5H1A_4—C1_4—H1B_4108.4
O5_1—C8_1—C7_1108.4 (7)O2_4—C2_4—C1_4107.8 (6)
O5_1—C8_1—H8A_1110.0O2_4—C2_4—H2A_4110.2
C7_1—C8_1—H8A_1110.0C1_4—C2_4—H2A_4110.2
O5_1—C8_1—H8B_1110.0O2_4—C2_4—H2B_4110.2
C7_1—C8_1—H8B_1110.0C1_4—C2_4—H2B_4110.2
H8A_1—C8_1—H8B_1108.4H2A_4—C2_4—H2B_4108.5
O5_1—C9_1—C10_1106.2 (6)O2_4—C3_4—C4_4106.7 (6)
O5_1—C9_1—H9A_1110.5O2_4—C3_4—H3A_4110.4
C10_1—C9_1—H9A_1110.5C4_4—C3_4—H3A_4110.4
O5_1—C9_1—H9B_1110.5O2_4—C3_4—H3B_4110.4
C10_1—C9_1—H9B_1110.5C4_4—C3_4—H3B_4110.4
H9A_1—C9_1—H9B_1108.7H3A_4—C3_4—H3B_4108.6
O1_1—C10_1—C9_1106.3 (6)O3_4—C4_4—C3_4107.3 (6)
O1_1—C10_1—H10A_1110.5O3_4—C4_4—H4A_4110.3
C9_1—C10_1—H10A_1110.5C3_4—C4_4—H4A_4110.3
O1_1—C10_1—H10B_1110.5O3_4—C4_4—H4B_4110.3
C9_1—C10_1—H10B_1110.5C3_4—C4_4—H4B_4110.3
H10A_1—C10_1—H10B_1108.7H4A_4—C4_4—H4B_4108.5
O7_2—Cu2_2—O6_2178.1 (2)O3_4—C5_4—C6_4108.9 (7)
O7_2—Cu2_2—O5_288.7 (2)O3_4—C5_4—H5A_4109.9
O6_2—Cu2_2—O5_289.5 (2)C6_4—C5_4—H5A_4109.9
O7_2—Cu2_2—O2_284.1 (2)O3_4—C5_4—H5B_4109.9
O6_2—Cu2_2—O2_297.8 (2)C6_4—C5_4—H5B_4109.9
O5_2—Cu2_2—O2_2143.1 (2)H5A_4—C5_4—H5B_4108.3
O7_2—Cu2_2—O3_297.1 (2)O4_4—C6_4—C5_4108.4 (7)
O6_2—Cu2_2—O3_283.7 (2)O4_4—C6_4—H6A_4110.0
O5_2—Cu2_2—O3_2143.6 (2)C5_4—C6_4—H6A_4110.0
O2_2—Cu2_2—O3_273.2 (2)O4_4—C6_4—H6B_4110.0
O7_2—Cu2_2—O4_287.0 (2)C5_4—C6_4—H6B_4110.0
O6_2—Cu2_2—O4_291.6 (2)H6A_4—C6_4—H6B_4108.4
O5_2—Cu2_2—O4_271.0 (2)O4_4—C7_4—C8_4109.8 (7)
O2_2—Cu2_2—O4_2144.1 (2)O4_4—C7_4—H7A_4109.7
O3_2—Cu2_2—O4_273.5 (2)C8_4—C7_4—H7A_4109.7
O7_2—Cu2_2—O1_292.6 (2)O4_4—C7_4—H7B_4109.7
O6_2—Cu2_2—O1_287.7 (2)C8_4—C7_4—H7B_4109.7
O5_2—Cu2_2—O1_271.4 (2)H7A_4—C7_4—H7B_4108.2
O2_2—Cu2_2—O1_272.9 (2)O5_4—C8_4—C7_4107.4 (7)
O3_2—Cu2_2—O1_2143.5 (2)O5_4—C8_4—H8A_4110.2
O4_2—Cu2_2—O1_2142.4 (2)C7_4—C8_4—H8A_4110.2
C10_2—O1_2—C1_2112.5 (6)O5_4—C8_4—H8B_4110.2
C10_2—O1_2—Cu2_2109.5 (4)C7_4—C8_4—H8B_4110.2
C1_2—O1_2—Cu2_2109.7 (5)H8A_4—C8_4—H8B_4108.5
C2_2—O2_2—C3_2113.3 (6)O5_4—C9_4—C10_4108.3 (7)
C2_2—O2_2—Cu2_2115.5 (4)O5_4—C9_4—H9A_4110.0
C3_2—O2_2—Cu2_2113.5 (4)C10_4—C9_4—H9A_4110.0
C4_2—O3_2—C5_2114.4 (6)O5_4—C9_4—H9B_4110.0
C4_2—O3_2—Cu2_2113.4 (5)C10_4—C9_4—H9B_4110.0
C5_2—O3_2—Cu2_2111.8 (4)H9A_4—C9_4—H9B_4108.4
C7_2—O4_2—C6_2115.7 (7)O1_4—C10_4—C9_4108.0 (6)
C7_2—O4_2—Cu2_2109.3 (4)O1_4—C10_4—H10A_4110.1
C6_2—O4_2—Cu2_2109.4 (5)C9_4—C10_4—H10A_4110.1
C9_2—O5_2—C8_2117.0 (6)O1_4—C10_4—H10B_4110.1
C9_2—O5_2—Cu2_2120.6 (5)C9_4—C10_4—H10B_4110.1
C8_2—O5_2—Cu2_2121.9 (5)H10A_4—C10_4—H10B_4108.4
Cu2_2—O6_2—H6W1_2124.2O6_5—Cu5_5—O7_5178.3 (2)
Cu2_2—O6_2—H6W2_2126.0O6_5—Cu5_5—O5_589.1 (2)
H6W1_2—O6_2—H6W2_2104.6O7_5—Cu5_5—O5_589.3 (2)
Cu2_2—O7_2—H7W1_2125.7O6_5—Cu5_5—O2_598.5 (2)
Cu2_2—O7_2—H7W2_2128.6O7_5—Cu5_5—O2_582.3 (2)
H7W1_2—O7_2—H7W2_2105.5O5_5—Cu5_5—O2_5142.9 (2)
O1_2—C1_2—C2_2106.0 (7)O6_5—Cu5_5—O3_584.8 (2)
O1_2—C1_2—H1A_2110.5O7_5—Cu5_5—O3_596.9 (2)
C2_2—C1_2—H1A_2110.5O5_5—Cu5_5—O3_5144.0 (2)
O1_2—C1_2—H1B_2110.5O2_5—Cu5_5—O3_573.1 (2)
C2_2—C1_2—H1B_2110.5O6_5—Cu5_5—O1_587.8 (2)
H1A_2—C1_2—H1B_2108.7O7_5—Cu5_5—O1_591.1 (2)
O2_2—C2_2—C1_2105.6 (6)O5_5—Cu5_5—O1_571.4 (2)
O2_2—C2_2—H2A_2110.6O2_5—Cu5_5—O1_572.7 (2)
C1_2—C2_2—H2A_2110.6O3_5—Cu5_5—O1_5143.4 (2)
O2_2—C2_2—H2B_2110.6O6_5—Cu5_5—O4_592.5 (2)
C1_2—C2_2—H2B_2110.6O7_5—Cu5_5—O4_587.7 (2)
H2A_2—C2_2—H2B_2108.8O5_5—Cu5_5—O4_571.4 (2)
O2_2—C3_2—C4_2105.9 (6)O2_5—Cu5_5—O4_5143.5 (2)
O2_2—C3_2—H3A_2110.5O3_5—Cu5_5—O4_573.4 (2)
C4_2—C3_2—H3A_2110.5O1_5—Cu5_5—O4_5142.7 (2)
O2_2—C3_2—H3B_2110.5C10_5—O1_5—C1_5114.1 (6)
C4_2—C3_2—H3B_2110.5C10_5—O1_5—Cu5_5109.3 (4)
H3A_2—C3_2—H3B_2108.7C1_5—O1_5—Cu5_5109.5 (5)
O3_2—C4_2—C3_2105.5 (6)C2_5—O2_5—C3_5114.6 (6)
O3_2—C4_2—H4A_2110.6C2_5—O2_5—Cu5_5115.4 (4)
C3_2—C4_2—H4A_2110.6C3_5—O2_5—Cu5_5113.3 (5)
O3_2—C4_2—H4B_2110.6C5_5—O3_5—C4_5113.9 (6)
C3_2—C4_2—H4B_2110.6C5_5—O3_5—Cu5_5110.8 (4)
H4A_2—C4_2—H4B_2108.8C4_5—O3_5—Cu5_5114.0 (4)
O3_2—C5_2—C6_2106.0 (7)C6_5—O4_5—C7_5114.7 (7)
O3_2—C5_2—H5A_2110.5C6_5—O4_5—Cu5_5110.5 (5)
C6_2—C5_2—H5A_2110.5C7_5—O4_5—Cu5_5108.7 (4)
O3_2—C5_2—H5B_2110.5C9_5—O5_5—C8_5116.6 (6)
C6_2—C5_2—H5B_2110.5C9_5—O5_5—Cu5_5120.7 (5)
H5A_2—C5_2—H5B_2108.7C8_5—O5_5—Cu5_5122.2 (4)
O4_2—C6_2—C5_2108.5 (7)Cu5_5—O6_5—H6W1_5131.2
O4_2—C6_2—H6A_2110.0Cu5_5—O6_5—H6W2_5121.3
C5_2—C6_2—H6A_2110.0H6W1_5—O6_5—H6W2_5104.6
O4_2—C6_2—H6B_2110.0Cu5_5—O7_5—H7W1_5119.8
C5_2—C6_2—H6B_2110.0Cu5_5—O7_5—H7W2_5122.1
H6A_2—C6_2—H6B_2108.4H7W1_5—O7_5—H7W2_5105.3
O4_2—C7_2—C8_2108.4 (7)O1_5—C1_5—C2_5107.7 (7)
O4_2—C7_2—H7A_2110.0O1_5—C1_5—H1A_5110.2
C8_2—C7_2—H7A_2110.0C2_5—C1_5—H1A_5110.2
O4_2—C7_2—H7B_2110.0O1_5—C1_5—H1B_5110.2
C8_2—C7_2—H7B_2110.0C2_5—C1_5—H1B_5110.2
H7A_2—C7_2—H7B_2108.4H1A_5—C1_5—H1B_5108.5
O5_2—C8_2—C7_2107.2 (7)O2_5—C2_5—C1_5105.5 (6)
O5_2—C8_2—H8A_2110.3O2_5—C2_5—H2A_5110.6
C7_2—C8_2—H8A_2110.3C1_5—C2_5—H2A_5110.6
O5_2—C8_2—H8B_2110.3O2_5—C2_5—H2B_5110.6
C7_2—C8_2—H8B_2110.3C1_5—C2_5—H2B_5110.6
H8A_2—C8_2—H8B_2108.5H2A_5—C2_5—H2B_5108.8
O5_2—C9_2—C10_2106.4 (7)O2_5—C3_5—C4_5107.7 (6)
O5_2—C9_2—H9A_2110.5O2_5—C3_5—H3A_5110.2
C10_2—C9_2—H9A_2110.5C4_5—C3_5—H3A_5110.2
O5_2—C9_2—H9B_2110.5O2_5—C3_5—H3B_5110.2
C10_2—C9_2—H9B_2110.5C4_5—C3_5—H3B_5110.2
H9A_2—C9_2—H9B_2108.6H3A_5—C3_5—H3B_5108.5
O1_2—C10_2—C9_2105.5 (6)O3_5—C4_5—C3_5105.1 (6)
O1_2—C10_2—H10A_2110.6O3_5—C4_5—H4A_5110.7
C9_2—C10_2—H10A_2110.6C3_5—C4_5—H4A_5110.7
O1_2—C10_2—H10B_2110.6O3_5—C4_5—H4B_5110.7
C9_2—C10_2—H10B_2110.6C3_5—C4_5—H4B_5110.7
H10A_2—C10_2—H10B_2108.8H4A_5—C4_5—H4B_5108.8
O6_3—Cu3_3—O7_3177.4 (3)O3_5—C5_5—C6_5107.9 (7)
O6_3—Cu3_3—O5_388.8 (2)O3_5—C5_5—H5A_5110.1
O7_3—Cu3_3—O5_388.8 (2)C6_5—C5_5—H5A_5110.1
O6_3—Cu3_3—O2_399.3 (2)O3_5—C5_5—H5B_5110.1
O7_3—Cu3_3—O2_383.3 (2)C6_5—C5_5—H5B_5110.1
O5_3—Cu3_3—O2_3144.2 (2)H5A_5—C5_5—H5B_5108.4
O6_3—Cu3_3—O3_384.5 (2)O4_5—C6_5—C5_5106.5 (7)
O7_3—Cu3_3—O3_396.7 (2)O4_5—C6_5—H6A_5110.4
O5_3—Cu3_3—O3_3143.5 (2)C5_5—C6_5—H6A_5110.4
O2_3—Cu3_3—O3_372.30 (19)O4_5—C6_5—H6B_5110.4
O6_3—Cu3_3—O4_390.6 (2)C5_5—C6_5—H6B_5110.4
O7_3—Cu3_3—O4_387.6 (2)H6A_5—C6_5—H6B_5108.6
O5_3—Cu3_3—O4_370.7 (2)O4_5—C7_5—C8_5106.8 (7)
O2_3—Cu3_3—O4_3143.2 (2)O4_5—C7_5—H7A_5110.4
O3_3—Cu3_3—O4_373.5 (2)C8_5—C7_5—H7A_5110.4
O6_3—Cu3_3—O1_387.8 (2)O4_5—C7_5—H7B_5110.4
O7_3—Cu3_3—O1_392.6 (2)C8_5—C7_5—H7B_5110.4
O5_3—Cu3_3—O1_372.69 (19)H7A_5—C7_5—H7B_5108.6
O2_3—Cu3_3—O1_372.81 (19)O5_5—C8_5—C7_5107.7 (7)
O3_3—Cu3_3—O1_3142.46 (19)O5_5—C8_5—H8A_5110.2
O4_3—Cu3_3—O1_3143.35 (19)C7_5—C8_5—H8A_5110.2
C1_3—O1_3—C10_3114.9 (6)O5_5—C8_5—H8B_5110.2
C1_3—O1_3—Cu3_3110.2 (5)C7_5—C8_5—H8B_5110.2
C10_3—O1_3—Cu3_3107.2 (4)H8A_5—C8_5—H8B_5108.5
C3_3—O2_3—C2_3115.5 (6)O5_5—C9_5—C10_5106.9 (7)
C3_3—O2_3—Cu3_3115.1 (4)O5_5—C9_5—H9A_5110.3
C2_3—O2_3—Cu3_3112.1 (4)C10_5—C9_5—H9A_5110.4
C5_3—O3_3—C4_3115.7 (6)O5_5—C9_5—H9B_5110.4
C5_3—O3_3—Cu3_3110.9 (4)C10_5—C9_5—H9B_5110.4
C4_3—O3_3—Cu3_3113.1 (4)H9A_5—C9_5—H9B_5108.6
C6_3—O4_3—C7_3116.7 (7)O1_5—C10_5—C9_5105.4 (6)
C6_3—O4_3—Cu3_3108.7 (5)O1_5—C10_5—H10A_5110.7
C7_3—O4_3—Cu3_3108.5 (4)C9_5—C10_5—H10A_5110.7
C8_3—O5_3—C9_3117.4 (6)O1_5—C10_5—H10B_5110.7
C8_3—O5_3—Cu3_3122.4 (5)C9_5—C10_5—H10B_5110.7
C9_3—O5_3—Cu3_3119.4 (4)H10A_5—C10_5—H10B_5108.8
Cu3_3—O6_3—H6W1_3122.1O8_6—N1_6—O10_6123.3 (9)
Cu3_3—O6_3—H6W2_3119.6O8_6—N1_6—O9_6118.3 (8)
H6W1_3—O6_3—H6W2_3108.0O10_6—N1_6—O9_6118.3 (9)
Cu3_3—O7_3—H7W1_3122.6O10_7—N2_7—O8_7122.3 (9)
Cu3_3—O7_3—H7W2_3127.2O10_7—N2_7—O9_7118.3 (9)
H7W1_3—O7_3—H7W2_3105.8O8_7—N2_7—O9_7119.3 (8)
O1_3—C1_3—C2_3107.7 (7)O8_8—N3_8—O10_8121.7 (9)
O1_3—C1_3—H1A_3110.2O8_8—N3_8—O9_8120.2 (9)
C2_3—C1_3—H1A_3110.2O10_8—N3_8—O9_8118.2 (9)
O1_3—C1_3—H1B_3110.2O10_9—N4_9—O8_9120.3 (9)
C2_3—C1_3—H1B_3110.2O10_9—N4_9—O9_9121.1 (10)
H1A_3—C1_3—H1B_3108.5O8_9—N4_9—O9_9118.4 (9)
O2_3—C2_3—C1_3109.0 (6)O9_10—N5_10—O10_10121.0 (9)
O2_3—C2_3—H2A_3109.9O9_10—N5_10—O8_10119.0 (8)
C1_3—C2_3—H2A_3109.9O10_10—N5_10—O8_10120.0 (9)
O2_3—C2_3—H2B_3109.9O10_11—N6_11—O8_11122.1 (9)
C1_3—C2_3—H2B_3109.9O10_11—N6_11—O9_11118.3 (9)
H2A_3—C2_3—H2B_3108.3O8_11—N6_11—O9_11119.5 (8)
O2_3—C3_3—C4_3104.9 (6)O10_12—N7_12—O8_12120.8 (9)
O2_3—C3_3—H3A_3110.8O10_12—N7_12—O9_12120.5 (9)
C4_3—C3_3—H3A_3110.8O8_12—N7_12—O9_12118.7 (9)
O2_3—C3_3—H3B_3110.8O9_13—N8_13—O10_13119.7 (9)
C4_3—C3_3—H3B_3110.8O9_13—N8_13—O8_13118.8 (9)
H3A_3—C3_3—H3B_3108.8O10_13—N8_13—O8_13121.4 (9)
O3_3—C4_3—C3_3108.3 (6)O10_14—N9_14—O8_14122.1 (9)
O3_3—C4_3—H4A_3110.0O10_14—N9_14—O9_14118.0 (9)
C3_3—C4_3—H4A_3110.0O8_14—N9_14—O9_14119.8 (9)
O3_3—C4_3—H4B_3110.0O8_15—N10_15—O10_15121.3 (9)
C3_3—C4_3—H4B_3110.0O8_15—N10_15—O9_15121.2 (9)
H4A_3—C4_3—H4B_3108.4O10_15—N10_15—O9_15117.5 (9)
O7_1—Cu1_1—O1_1—C10_160.2 (5)O7_3—Cu3_3—O4_3—C7_3120.0 (5)
O6_1—Cu1_1—O1_1—C10_1118.3 (5)O5_3—Cu3_3—O4_3—C7_330.4 (5)
O5_1—Cu1_1—O1_1—C10_128.5 (5)O2_3—Cu3_3—O4_3—C7_3164.6 (4)
O2_1—Cu1_1—O1_1—C10_1142.5 (5)O3_3—Cu3_3—O4_3—C7_3142.2 (5)
O3_1—Cu1_1—O1_1—C10_1163.4 (4)O1_3—Cu3_3—O4_3—C7_329.0 (6)
O4_1—Cu1_1—O1_1—C10_127.4 (6)O6_3—Cu3_3—O5_3—C8_385.0 (6)
O7_1—Cu1_1—O1_1—C1_164.3 (5)O7_3—Cu3_3—O5_3—C8_393.8 (6)
O6_1—Cu1_1—O1_1—C1_1117.1 (5)O2_3—Cu3_3—O5_3—C8_3170.7 (5)
O5_1—Cu1_1—O1_1—C1_1153.1 (5)O3_3—Cu3_3—O5_3—C8_35.9 (7)
O2_1—Cu1_1—O1_1—C1_118.0 (5)O4_3—Cu3_3—O5_3—C8_36.0 (5)
O3_1—Cu1_1—O1_1—C1_138.8 (6)O1_3—Cu3_3—O5_3—C8_3173.1 (6)
O4_1—Cu1_1—O1_1—C1_1151.9 (5)O6_3—Cu3_3—O5_3—C9_384.8 (5)
O7_1—Cu1_1—O2_1—C3_1116.9 (5)O7_3—Cu3_3—O5_3—C9_396.3 (5)
O6_1—Cu1_1—O2_1—C3_164.5 (5)O2_3—Cu3_3—O5_3—C9_319.5 (7)
O5_1—Cu1_1—O2_1—C3_1163.9 (4)O3_3—Cu3_3—O5_3—C9_3163.9 (5)
O3_1—Cu1_1—O2_1—C3_117.7 (4)O4_3—Cu3_3—O5_3—C9_3175.8 (6)
O4_1—Cu1_1—O2_1—C3_140.8 (6)O1_3—Cu3_3—O5_3—C9_33.3 (5)
O1_1—Cu1_1—O2_1—C3_1149.6 (5)C10_3—O1_3—C1_3—C2_3167.5 (6)
O7_1—Cu1_1—O2_1—C2_1108.3 (5)Cu3_3—O1_3—C1_3—C2_346.2 (7)
O6_1—Cu1_1—O2_1—C2_170.2 (5)C3_3—O2_3—C2_3—C1_3177.0 (7)
O5_1—Cu1_1—O2_1—C2_129.1 (6)Cu3_3—O2_3—C2_3—C1_342.5 (8)
O3_1—Cu1_1—O2_1—C2_1152.4 (5)O1_3—C1_3—C2_3—O2_359.9 (9)
O4_1—Cu1_1—O2_1—C2_1175.6 (4)C2_3—O2_3—C3_3—C4_3176.9 (6)
O1_1—Cu1_1—O2_1—C2_114.8 (5)Cu3_3—O2_3—C3_3—C4_343.8 (7)
O7_1—Cu1_1—O3_1—C4_165.1 (5)C5_3—O3_3—C4_3—C3_3172.6 (6)
O6_1—Cu1_1—O3_1—C4_1115.5 (5)Cu3_3—O3_3—C4_3—C3_343.2 (7)
O5_1—Cu1_1—O3_1—C4_1163.0 (4)O2_3—C3_3—C4_3—O3_356.0 (8)
O2_1—Cu1_1—O3_1—C4_115.4 (4)C4_3—O3_3—C5_3—C6_3178.1 (6)
O4_1—Cu1_1—O3_1—C4_1150.5 (5)Cu3_3—O3_3—C5_3—C6_347.6 (8)
O1_1—Cu1_1—O3_1—C4_136.3 (6)C7_3—O4_3—C6_3—C5_3167.4 (7)
O7_1—Cu1_1—O3_1—C5_165.5 (5)Cu3_3—O4_3—C6_3—C5_344.4 (8)
O6_1—Cu1_1—O3_1—C5_1113.9 (5)O3_3—C5_3—C6_3—O4_362.9 (9)
O5_1—Cu1_1—O3_1—C5_132.3 (7)C6_3—O4_3—C7_3—C8_3173.2 (7)
O2_1—Cu1_1—O3_1—C5_1146.1 (5)Cu3_3—O4_3—C7_3—C8_350.0 (7)
O4_1—Cu1_1—O3_1—C5_119.9 (5)C9_3—O5_3—C8_3—C7_3151.7 (7)
O1_1—Cu1_1—O3_1—C5_1167.0 (5)Cu3_3—O5_3—C8_3—C7_318.3 (8)
O7_1—Cu1_1—O4_1—C7_1121.3 (5)O4_3—C7_3—C8_3—O5_345.0 (9)
O6_1—Cu1_1—O4_1—C7_156.9 (5)C8_3—O5_3—C9_3—C10_3159.3 (6)
O5_1—Cu1_1—O4_1—C7_131.2 (5)Cu3_3—O5_3—C9_3—C10_330.4 (8)
O2_1—Cu1_1—O4_1—C7_1164.1 (5)C1_3—O1_3—C10_3—C9_3172.4 (6)
O3_1—Cu1_1—O4_1—C7_1141.0 (5)Cu3_3—O1_3—C10_3—C9_349.5 (7)
O1_1—Cu1_1—O4_1—C7_132.3 (6)O5_3—C9_3—C10_3—O1_353.0 (8)
O7_1—Cu1_1—O4_1—C6_1111.7 (5)O6_4—Cu4_4—O1_4—C1_4115.9 (5)
O6_1—Cu1_1—O4_1—C6_170.1 (5)O7_4—Cu4_4—O1_4—C1_463.9 (5)
O5_1—Cu1_1—O4_1—C6_1158.3 (6)O5_4—Cu4_4—O1_4—C1_4152.2 (5)
O2_1—Cu1_1—O4_1—C6_137.0 (6)O2_4—Cu4_4—O1_4—C1_417.7 (5)
O3_1—Cu1_1—O4_1—C6_114.0 (5)O3_4—Cu4_4—O1_4—C1_440.8 (6)
O1_1—Cu1_1—O4_1—C6_1159.4 (5)O4_4—Cu4_4—O1_4—C1_4154.5 (5)
O7_1—Cu1_1—O5_1—C9_193.6 (5)O6_4—Cu4_4—O1_4—C10_4116.8 (5)
O6_1—Cu1_1—O5_1—C9_185.9 (5)O7_4—Cu4_4—O1_4—C10_463.3 (5)
O2_1—Cu1_1—O5_1—C9_116.4 (7)O5_4—Cu4_4—O1_4—C10_424.9 (4)
O3_1—Cu1_1—O5_1—C9_1166.1 (5)O2_4—Cu4_4—O1_4—C10_4145.0 (5)
O4_1—Cu1_1—O5_1—C9_1178.8 (6)O3_4—Cu4_4—O1_4—C10_4168.0 (4)
O1_1—Cu1_1—O5_1—C9_11.9 (5)O4_4—Cu4_4—O1_4—C10_427.2 (6)
O7_1—Cu1_1—O5_1—C8_193.1 (6)O6_4—Cu4_4—O2_4—C3_465.5 (5)
O6_1—Cu1_1—O5_1—C8_187.4 (5)O7_4—Cu4_4—O2_4—C3_4115.7 (5)
O2_1—Cu1_1—O5_1—C8_1170.3 (4)O5_4—Cu4_4—O2_4—C3_4165.8 (4)
O3_1—Cu1_1—O5_1—C8_17.2 (7)O3_4—Cu4_4—O2_4—C3_416.1 (4)
O4_1—Cu1_1—O5_1—C8_15.5 (5)O1_4—Cu4_4—O2_4—C3_4149.6 (5)
O1_1—Cu1_1—O5_1—C8_1175.3 (6)O4_4—Cu4_4—O2_4—C3_438.0 (6)
C10_1—O1_1—C1_1—C2_1167.5 (6)O6_4—Cu4_4—O2_4—C2_469.0 (5)
Cu1_1—O1_1—C1_1—C2_146.2 (7)O7_4—Cu4_4—O2_4—C2_4109.7 (5)
C3_1—O2_1—C2_1—C1_1178.5 (7)O5_4—Cu4_4—O2_4—C2_431.3 (6)
Cu1_1—O2_1—C2_1—C1_145.4 (8)O3_4—Cu4_4—O2_4—C2_4150.6 (5)
O1_1—C1_1—C2_1—O2_160.2 (8)O1_4—Cu4_4—O2_4—C2_415.0 (5)
C2_1—O2_1—C3_1—C4_1179.8 (7)O4_4—Cu4_4—O2_4—C2_4172.6 (5)
Cu1_1—O2_1—C3_1—C4_147.0 (7)O6_4—Cu4_4—O3_4—C5_4111.5 (5)
C5_1—O3_1—C4_1—C3_1173.9 (7)O7_4—Cu4_4—O3_4—C5_469.4 (5)
Cu1_1—O3_1—C4_1—C3_144.5 (7)O5_4—Cu4_4—O3_4—C5_428.5 (7)
O2_1—C3_1—C4_1—O3_158.8 (8)O2_4—Cu4_4—O3_4—C5_4149.6 (5)
C4_1—O3_1—C5_1—C6_1178.5 (6)O1_4—Cu4_4—O3_4—C5_4172.6 (5)
Cu1_1—O3_1—C5_1—C6_148.6 (8)O4_4—Cu4_4—O3_4—C5_416.8 (5)
C7_1—O4_1—C6_1—C5_1167.0 (7)O6_4—Cu4_4—O3_4—C4_4115.5 (5)
Cu1_1—O4_1—C6_1—C5_143.6 (7)O7_4—Cu4_4—O3_4—C4_463.6 (5)
O3_1—C5_1—C6_1—O4_161.0 (8)O5_4—Cu4_4—O3_4—C4_4161.5 (4)
C6_1—O4_1—C7_1—C8_1176.3 (6)O2_4—Cu4_4—O3_4—C4_416.5 (4)
Cu1_1—O4_1—C7_1—C8_151.9 (7)O1_4—Cu4_4—O3_4—C4_439.6 (6)
C9_1—O5_1—C8_1—C7_1153.4 (7)O4_4—Cu4_4—O3_4—C4_4149.8 (5)
Cu1_1—O5_1—C8_1—C7_120.1 (8)O6_4—Cu4_4—O4_4—C6_467.5 (5)
O4_1—C7_1—C8_1—O5_147.2 (9)O7_4—Cu4_4—O4_4—C6_4113.2 (5)
C8_1—O5_1—C9_1—C10_1156.3 (6)O5_4—Cu4_4—O4_4—C6_4157.3 (5)
Cu1_1—O5_1—C9_1—C10_130.2 (8)O2_4—Cu4_4—O4_4—C6_437.3 (6)
C1_1—O1_1—C10_1—C9_1175.5 (6)O3_4—Cu4_4—O4_4—C6_415.4 (5)
Cu1_1—O1_1—C10_1—C9_153.0 (6)O1_4—Cu4_4—O4_4—C6_4155.0 (5)
O5_1—C9_1—C10_1—O1_153.9 (8)O6_4—Cu4_4—O4_4—C7_460.4 (5)
O7_2—Cu2_2—O1_2—C10_260.0 (5)O7_4—Cu4_4—O4_4—C7_4118.9 (5)
O6_2—Cu2_2—O1_2—C10_2118.0 (5)O5_4—Cu4_4—O4_4—C7_429.4 (5)
O5_2—Cu2_2—O1_2—C10_227.8 (5)O2_4—Cu4_4—O4_4—C7_4165.3 (4)
O2_2—Cu2_2—O1_2—C10_2143.0 (5)O3_4—Cu4_4—O4_4—C7_4143.3 (5)
O3_2—Cu2_2—O1_2—C10_2165.8 (4)O1_4—Cu4_4—O4_4—C7_427.1 (6)
O4_2—Cu2_2—O1_2—C10_228.4 (6)O6_4—Cu4_4—O5_4—C8_489.2 (5)
O7_2—Cu2_2—O1_2—C1_264.0 (5)O7_4—Cu4_4—O5_4—C8_492.2 (5)
O6_2—Cu2_2—O1_2—C1_2118.0 (5)O2_4—Cu4_4—O5_4—C8_4168.6 (5)
O5_2—Cu2_2—O1_2—C1_2151.8 (5)O3_4—Cu4_4—O5_4—C8_48.4 (7)
O2_2—Cu2_2—O1_2—C1_219.0 (4)O1_4—Cu4_4—O5_4—C8_4175.1 (5)
O3_2—Cu2_2—O1_2—C1_241.8 (6)O4_4—Cu4_4—O5_4—C8_43.5 (5)
O4_2—Cu2_2—O1_2—C1_2152.4 (5)O6_4—Cu4_4—O5_4—C9_482.2 (5)
O7_2—Cu2_2—O2_2—C2_2109.8 (5)O7_4—Cu4_4—O5_4—C9_496.5 (5)
O6_2—Cu2_2—O2_2—C2_269.9 (5)O2_4—Cu4_4—O5_4—C9_420.1 (7)
O5_2—Cu2_2—O2_2—C2_229.8 (7)O3_4—Cu4_4—O5_4—C9_4163.0 (5)
O3_2—Cu2_2—O2_2—C2_2150.9 (5)O1_4—Cu4_4—O5_4—C9_43.8 (5)
O4_2—Cu2_2—O2_2—C2_2173.7 (5)O4_4—Cu4_4—O5_4—C9_4174.8 (6)
O1_2—Cu2_2—O2_2—C2_215.2 (5)C10_4—O1_4—C1_4—C2_4168.6 (6)
O7_2—Cu2_2—O2_2—C3_2116.9 (5)Cu4_4—O1_4—C1_4—C2_445.7 (7)
O6_2—Cu2_2—O2_2—C3_263.4 (5)C3_4—O2_4—C2_4—C1_4177.4 (6)
O5_2—Cu2_2—O2_2—C3_2163.1 (4)Cu4_4—O2_4—C2_4—C1_443.7 (8)
O3_2—Cu2_2—O2_2—C3_217.6 (4)O1_4—C1_4—C2_4—O2_459.8 (8)
O4_2—Cu2_2—O2_2—C3_240.4 (6)C2_4—O2_4—C3_4—C4_4177.0 (6)
O1_2—Cu2_2—O2_2—C3_2148.5 (5)Cu4_4—O2_4—C3_4—C4_443.5 (7)
O7_2—Cu2_2—O3_2—C4_265.7 (5)C5_4—O3_4—C4_4—C3_4175.0 (7)
O6_2—Cu2_2—O3_2—C4_2116.0 (5)Cu4_4—O3_4—C4_4—C3_444.1 (7)
O5_2—Cu2_2—O3_2—C4_2163.4 (4)O2_4—C3_4—C4_4—O3_457.0 (8)
O2_2—Cu2_2—O3_2—C4_215.9 (4)C4_4—O3_4—C5_4—C6_4177.4 (6)
O4_2—Cu2_2—O3_2—C4_2150.4 (5)Cu4_4—O3_4—C5_4—C6_446.1 (8)
O1_2—Cu2_2—O3_2—C4_238.6 (6)C7_4—O4_4—C6_4—C5_4165.2 (7)
O7_2—Cu2_2—O3_2—C5_265.4 (5)Cu4_4—O4_4—C6_4—C5_443.8 (7)
O6_2—Cu2_2—O3_2—C5_2112.8 (5)O3_4—C5_4—C6_4—O4_460.9 (9)
O5_2—Cu2_2—O3_2—C5_232.2 (7)C6_4—O4_4—C7_4—C8_4174.1 (6)
O2_2—Cu2_2—O3_2—C5_2147.0 (5)Cu4_4—O4_4—C7_4—C8_451.2 (7)
O4_2—Cu2_2—O3_2—C5_219.3 (5)C9_4—O5_4—C8_4—C7_4149.5 (7)
O1_2—Cu2_2—O3_2—C5_2169.7 (5)Cu4_4—O5_4—C8_4—C7_421.9 (8)
O7_2—Cu2_2—O4_2—C7_2120.0 (5)O4_4—C7_4—C8_4—O5_449.1 (9)
O6_2—Cu2_2—O4_2—C7_258.6 (5)C8_4—O5_4—C9_4—C10_4157.8 (6)
O5_2—Cu2_2—O4_2—C7_230.3 (5)Cu4_4—O5_4—C9_4—C10_430.6 (8)
O2_2—Cu2_2—O4_2—C7_2164.3 (5)C1_4—O1_4—C10_4—C9_4172.2 (6)
O3_2—Cu2_2—O4_2—C7_2141.6 (5)Cu4_4—O1_4—C10_4—C9_448.4 (7)
O1_2—Cu2_2—O4_2—C7_229.7 (6)O5_4—C9_4—C10_4—O1_452.0 (8)
O7_2—Cu2_2—O4_2—C6_2112.4 (5)O6_5—Cu5_5—O1_5—C10_5116.9 (5)
O6_2—Cu2_2—O4_2—C6_269.0 (5)O7_5—Cu5_5—O1_5—C10_561.9 (5)
O5_2—Cu2_2—O4_2—C6_2157.9 (5)O5_5—Cu5_5—O1_5—C10_527.0 (5)
O2_2—Cu2_2—O4_2—C6_236.7 (6)O2_5—Cu5_5—O1_5—C10_5143.5 (5)
O3_2—Cu2_2—O4_2—C6_214.0 (5)O3_5—Cu5_5—O1_5—C10_5165.0 (4)
O1_2—Cu2_2—O4_2—C6_2157.3 (5)O4_5—Cu5_5—O1_5—C10_525.7 (6)
O7_2—Cu2_2—O5_2—C9_296.5 (6)O6_5—Cu5_5—O1_5—C1_5117.5 (5)
O6_2—Cu2_2—O5_2—C9_284.4 (6)O7_5—Cu5_5—O1_5—C1_563.7 (5)
O2_2—Cu2_2—O5_2—C9_218.0 (7)O5_5—Cu5_5—O1_5—C1_5152.6 (5)
O3_2—Cu2_2—O5_2—C9_2163.2 (5)O2_5—Cu5_5—O1_5—C1_517.9 (5)
O4_2—Cu2_2—O5_2—C9_2176.3 (6)O3_5—Cu5_5—O1_5—C1_539.4 (6)
O1_2—Cu2_2—O5_2—C9_23.3 (5)O4_5—Cu5_5—O1_5—C1_5151.4 (5)
O7_2—Cu2_2—O5_2—C8_292.0 (6)O6_5—Cu5_5—O2_5—C2_569.5 (6)
O6_2—Cu2_2—O5_2—C8_287.1 (5)O7_5—Cu5_5—O2_5—C2_5109.0 (6)
O2_2—Cu2_2—O5_2—C8_2170.4 (5)O5_5—Cu5_5—O2_5—C2_530.5 (7)
O3_2—Cu2_2—O5_2—C8_28.4 (7)O3_5—Cu5_5—O2_5—C2_5151.3 (6)
O4_2—Cu2_2—O5_2—C8_24.8 (5)O1_5—Cu5_5—O2_5—C2_515.5 (5)
O1_2—Cu2_2—O5_2—C8_2174.8 (6)O4_5—Cu5_5—O2_5—C2_5175.4 (5)
C10_2—O1_2—C1_2—C2_2169.8 (6)O6_5—Cu5_5—O2_5—C3_565.4 (5)
Cu2_2—O1_2—C1_2—C2_247.6 (7)O7_5—Cu5_5—O2_5—C3_5116.1 (5)
C3_2—O2_2—C2_2—C1_2178.2 (6)O5_5—Cu5_5—O2_5—C3_5165.4 (4)
Cu2_2—O2_2—C2_2—C1_244.8 (8)O3_5—Cu5_5—O2_5—C3_516.4 (4)
O1_2—C1_2—C2_2—O2_259.9 (8)O1_5—Cu5_5—O2_5—C3_5150.4 (5)
C2_2—O2_2—C3_2—C4_2179.6 (7)O4_5—Cu5_5—O2_5—C3_540.5 (6)
Cu2_2—O2_2—C3_2—C4_246.1 (7)O6_5—Cu5_5—O3_5—C5_5113.4 (5)
C5_2—O3_2—C4_2—C3_2174.0 (7)O7_5—Cu5_5—O3_5—C5_566.3 (5)
Cu2_2—O3_2—C4_2—C3_244.1 (7)O5_5—Cu5_5—O3_5—C5_532.1 (7)
O2_2—C3_2—C4_2—O3_257.6 (8)O2_5—Cu5_5—O3_5—C5_5146.0 (5)
C4_2—O3_2—C5_2—C6_2179.1 (6)O1_5—Cu5_5—O3_5—C5_5167.5 (5)
Cu2_2—O3_2—C5_2—C6_248.5 (8)O4_5—Cu5_5—O3_5—C5_519.3 (5)
C7_2—O4_2—C6_2—C5_2168.3 (7)O6_5—Cu5_5—O3_5—C4_5116.5 (5)
Cu2_2—O4_2—C6_2—C5_244.4 (7)O7_5—Cu5_5—O3_5—C4_563.8 (5)
O3_2—C5_2—C6_2—O4_261.9 (9)O5_5—Cu5_5—O3_5—C4_5162.2 (4)
C6_2—O4_2—C7_2—C8_2174.9 (6)O2_5—Cu5_5—O3_5—C4_516.0 (4)
Cu2_2—O4_2—C7_2—C8_250.9 (7)O1_5—Cu5_5—O3_5—C4_537.4 (6)
C9_2—O5_2—C8_2—C7_2151.8 (7)O4_5—Cu5_5—O3_5—C4_5149.3 (5)
Cu2_2—O5_2—C8_2—C7_220.0 (8)O6_5—Cu5_5—O4_5—C6_569.9 (5)
O4_2—C7_2—C8_2—O5_245.9 (8)O7_5—Cu5_5—O4_5—C6_5111.8 (5)
C8_2—O5_2—C9_2—C10_2156.6 (6)O5_5—Cu5_5—O4_5—C6_5158.2 (6)
Cu2_2—O5_2—C9_2—C10_231.4 (8)O2_5—Cu5_5—O4_5—C6_537.9 (7)
C1_2—O1_2—C10_2—C9_2174.2 (6)O3_5—Cu5_5—O4_5—C6_513.9 (5)
Cu2_2—O1_2—C10_2—C9_251.9 (7)O1_5—Cu5_5—O4_5—C6_5159.4 (5)
O5_2—C9_2—C10_2—O1_253.3 (8)O6_5—Cu5_5—O4_5—C7_556.7 (5)
O6_3—Cu3_3—O1_3—C1_3119.1 (5)O7_5—Cu5_5—O4_5—C7_5121.6 (5)
O7_3—Cu3_3—O1_3—C1_363.5 (5)O5_5—Cu5_5—O4_5—C7_531.6 (5)
O5_3—Cu3_3—O1_3—C1_3151.5 (5)O2_5—Cu5_5—O4_5—C7_5164.5 (4)
O2_3—Cu3_3—O1_3—C1_318.7 (5)O3_5—Cu5_5—O4_5—C7_5140.5 (5)
O3_3—Cu3_3—O1_3—C1_341.0 (6)O1_5—Cu5_5—O4_5—C7_532.9 (6)
O4_3—Cu3_3—O1_3—C1_3152.9 (5)O6_5—Cu5_5—O5_5—C9_584.0 (5)
O6_3—Cu3_3—O1_3—C10_3115.2 (5)O7_5—Cu5_5—O5_5—C9_595.3 (5)
O7_3—Cu3_3—O1_3—C10_362.2 (5)O2_5—Cu5_5—O5_5—C9_519.1 (7)
O5_3—Cu3_3—O1_3—C10_325.7 (4)O3_5—Cu5_5—O5_5—C9_5163.9 (5)
O2_3—Cu3_3—O1_3—C10_3144.4 (5)O1_5—Cu5_5—O5_5—C9_54.0 (5)
O3_3—Cu3_3—O1_3—C10_3166.8 (4)O4_5—Cu5_5—O5_5—C9_5176.8 (6)
O4_3—Cu3_3—O1_3—C10_327.2 (6)O6_5—Cu5_5—O5_5—C8_587.2 (6)
O6_3—Cu3_3—O2_3—C3_363.6 (5)O7_5—Cu5_5—O5_5—C8_593.5 (6)
O7_3—Cu3_3—O2_3—C3_3116.8 (5)O2_5—Cu5_5—O5_5—C8_5169.7 (5)
O5_3—Cu3_3—O2_3—C3_3164.6 (4)O3_5—Cu5_5—O5_5—C8_57.3 (7)
O3_3—Cu3_3—O2_3—C3_317.5 (4)O1_5—Cu5_5—O5_5—C8_5175.2 (6)
O4_3—Cu3_3—O2_3—C3_340.0 (6)O4_5—Cu5_5—O5_5—C8_55.6 (5)
O1_3—Cu3_3—O2_3—C3_3148.4 (5)C10_5—O1_5—C1_5—C2_5169.5 (6)
O6_3—Cu3_3—O2_3—C2_371.1 (5)Cu5_5—O1_5—C1_5—C2_546.7 (7)
O7_3—Cu3_3—O2_3—C2_3108.5 (5)C3_5—O2_5—C2_5—C1_5178.6 (6)
O5_3—Cu3_3—O2_3—C2_329.9 (6)Cu5_5—O2_5—C2_5—C1_544.3 (8)
O3_3—Cu3_3—O2_3—C2_3152.2 (5)O1_5—C1_5—C2_5—O2_559.5 (8)
O4_3—Cu3_3—O2_3—C2_3174.7 (5)C2_5—O2_5—C3_5—C4_5179.8 (7)
O1_3—Cu3_3—O2_3—C2_313.7 (5)Cu5_5—O2_5—C3_5—C4_544.9 (7)
O6_3—Cu3_3—O3_3—C5_3111.3 (5)C5_5—O3_5—C4_5—C3_5171.7 (7)
O7_3—Cu3_3—O3_3—C5_366.4 (5)Cu5_5—O3_5—C4_5—C3_543.2 (7)
O5_3—Cu3_3—O3_3—C5_330.8 (7)O2_5—C3_5—C4_5—O3_556.3 (8)
O2_3—Cu3_3—O3_3—C5_3147.1 (5)C4_5—O3_5—C5_5—C6_5179.7 (6)
O4_3—Cu3_3—O3_3—C5_319.1 (5)Cu5_5—O3_5—C5_5—C6_549.6 (8)
O1_3—Cu3_3—O3_3—C5_3169.6 (5)C7_5—O4_5—C6_5—C5_5166.6 (7)
O6_3—Cu3_3—O3_3—C4_3116.9 (5)Cu5_5—O4_5—C6_5—C5_543.4 (7)
O7_3—Cu3_3—O3_3—C4_365.4 (5)O3_5—C5_5—C6_5—O4_562.0 (9)
O5_3—Cu3_3—O3_3—C4_3162.6 (4)C6_5—O4_5—C7_5—C8_5175.6 (6)
O2_3—Cu3_3—O3_3—C4_315.3 (4)Cu5_5—O4_5—C7_5—C8_551.4 (7)
O4_3—Cu3_3—O3_3—C4_3150.9 (5)C9_5—O5_5—C8_5—C7_5151.7 (7)
O1_3—Cu3_3—O3_3—C4_337.7 (6)Cu5_5—O5_5—C8_5—C7_519.8 (8)
O6_3—Cu3_3—O4_3—C6_369.7 (5)O4_5—C7_5—C8_5—O5_546.3 (8)
O7_3—Cu3_3—O4_3—C6_3112.1 (5)C8_5—O5_5—C9_5—C10_5156.1 (6)
O5_3—Cu3_3—O4_3—C6_3158.3 (6)Cu5_5—O5_5—C9_5—C10_532.2 (8)
O2_3—Cu3_3—O4_3—C6_336.7 (7)C1_5—O1_5—C10_5—C9_5173.9 (6)
O3_3—Cu3_3—O4_3—C6_314.4 (5)Cu5_5—O1_5—C10_5—C9_551.0 (7)
O1_3—Cu3_3—O4_3—C6_3156.8 (5)O5_5—C9_5—C10_5—O1_553.4 (8)
O6_3—Cu3_3—O4_3—C7_358.1 (5)
(k02008) diaqua(15-crown-5)copper(II) nitrate top
Crystal data top
(C10H24O7Cu2+)·2(NO3)F(000) = 4620
Mr = 443.85Dx = 1.700 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
a = 14.659 (3) ÅCell parameters from 27941 reflections
b = 14.029 (3) Åθ = 1.0–25.4°
c = 42.475 (9) ŵ = 1.33 mm1
β = 96.85 (3)°T = 88 K
V = 8673 (3) Å3Block, colourless
Z = 200.50 × 0.30 × 0.10 mm
Data collection top
Nonius KappaCCD
diffractometer
15865 independent reflections
Radiation source: fine-focus sealed tube6966 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.041
Detector resolution: 18 pixels mm-1θmax = 25.4°, θmin = 1.4°
ω scans at fixed χ = 55°h = 1717
Absorption correction: multi-scan
SCALEPACK (Otwinowski & Minor, 1997)
k = 016
Tmin = 0.556, Tmax = 0.878l = 5151
31464 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.043Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.116H atoms treated by a mixture of independent and constrained refinement
S = 0.99 w = 1/[σ2(Fo2) + (0.045P)2]
where P = (Fo2 + 2Fc2)/3
15865 reflections(Δ/σ)max = 0.002
1232 parametersΔρmax = 0.50 e Å3
30 restraintsΔρmin = 0.47 e Å3
Crystal data top
(C10H24O7Cu2+)·2(NO3)V = 8673 (3) Å3
Mr = 443.85Z = 20
Monoclinic, P21/nMo Kα radiation
a = 14.659 (3) ŵ = 1.33 mm1
b = 14.029 (3) ÅT = 88 K
c = 42.475 (9) Å0.50 × 0.30 × 0.10 mm
β = 96.85 (3)°
Data collection top
Nonius KappaCCD
diffractometer
15865 independent reflections
Absorption correction: multi-scan
SCALEPACK (Otwinowski & Minor, 1997)
6966 reflections with I > 2σ(I)
Tmin = 0.556, Tmax = 0.878Rint = 0.041
31464 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.04330 restraints
wR(F2) = 0.116H atoms treated by a mixture of independent and constrained refinement
S = 0.99Δρmax = 0.50 e Å3
15865 reflectionsΔρmin = 0.47 e Å3
1232 parameters
Special details top

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

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cu1_10.24298 (3)0.49790 (3)0.004701 (11)0.01310 (16)
O1_10.11415 (16)0.46969 (19)0.02123 (6)0.0155 (7)
O2_10.15590 (18)0.39380 (19)0.03395 (6)0.0164 (7)
O3_10.29806 (17)0.48749 (19)0.05186 (6)0.0178 (7)
O4_10.38777 (17)0.56844 (19)0.00234 (6)0.0196 (7)
O5_10.26370 (17)0.56495 (18)0.04079 (6)0.0170 (7)
O6_10.1867 (2)0.6137 (2)0.02149 (7)0.0200 (8)
H6W1_10.157 (2)0.616 (3)0.0366 (6)0.030*
H6W2_10.174 (3)0.648 (3)0.0095 (7)0.030*
O7_10.2989 (2)0.3851 (2)0.01355 (8)0.0226 (8)
H7W1_10.309 (3)0.339 (2)0.0053 (9)0.034*
H7W2_10.330 (3)0.388 (3)0.0291 (7)0.034*
C1_10.0695 (3)0.3831 (3)0.00950 (9)0.0185 (11)
H1A_10.00740.37850.01640.022*
H1B_10.10570.32680.01760.022*
C2_10.0628 (2)0.3872 (3)0.02621 (9)0.0197 (11)
H2A_10.03260.32920.03570.024*
H2B_10.02680.44360.03430.024*
C3_10.1628 (3)0.4013 (3)0.06741 (9)0.0171 (11)
H3A_10.13090.45930.07630.020*
H3B_10.13490.34490.07880.020*
C4_10.2634 (3)0.4067 (3)0.07042 (9)0.0177 (11)
H4A_10.29480.34760.06230.021*
H4B_10.27350.41520.09290.021*
C5_10.3971 (2)0.4974 (3)0.04785 (10)0.0191 (11)
H5A_10.42010.50400.06870.023*
H5B_10.42610.44070.03700.023*
C6_10.4193 (3)0.5854 (3)0.02811 (9)0.0239 (12)
H6A_10.48630.59730.02550.029*
H6B_10.38780.64160.03850.029*
C7_10.3820 (3)0.6533 (3)0.02131 (9)0.0217 (11)
H7A_10.34160.70120.00950.026*
H7B_10.44370.68170.02680.026*
C8_10.3427 (3)0.6229 (3)0.05088 (10)0.0222 (12)
H8A_10.38870.58590.06490.027*
H8B_10.32470.67930.06270.027*
C9_10.1947 (3)0.5598 (3)0.06204 (10)0.0181 (11)
H9A_10.15230.61480.05870.022*
H9B_10.22360.56060.08430.022*
C10_10.1429 (3)0.4672 (3)0.05487 (9)0.0164 (11)
H10A_10.18320.41170.06050.020*
H10B_10.08900.46340.06680.020*
Cu2_20.25548 (3)0.49836 (4)0.203514 (12)0.01256 (15)
O1_20.38218 (16)0.52840 (19)0.17685 (6)0.0162 (7)
O2_20.33990 (17)0.6046 (2)0.23206 (6)0.0183 (7)
O3_20.20216 (17)0.50608 (19)0.25126 (6)0.0159 (7)
O4_20.11405 (17)0.42271 (19)0.19814 (6)0.0182 (7)
O5_20.23440 (16)0.42994 (18)0.15816 (6)0.0167 (7)
O6_20.3163 (2)0.3858 (2)0.22050 (7)0.0183 (8)
H6W1_20.344 (3)0.384 (3)0.2356 (6)0.027*
H6W2_20.332 (3)0.349 (3)0.2090 (7)0.027*
O7_20.1943 (2)0.6076 (2)0.18477 (8)0.0198 (8)
H7W1_20.167 (3)0.605 (3)0.1686 (6)0.030*
H7W2_20.187 (3)0.654 (2)0.1926 (8)0.030*
C1_20.4231 (3)0.6171 (3)0.18768 (9)0.0207 (11)
H1A_20.38380.67120.17940.025*
H1B_20.48430.62440.18030.025*
C2_20.4319 (3)0.6149 (3)0.22379 (10)0.0210 (11)
H2A_20.47070.56060.23210.025*
H2B_20.46010.67470.23270.025*
C3_20.3355 (3)0.5988 (3)0.26567 (9)0.0185 (11)
H3A_20.36120.65720.27640.022*
H3B_20.37050.54300.27480.022*
C4_20.2348 (3)0.5887 (3)0.26943 (9)0.0181 (11)
H4A_20.22650.58000.29200.022*
H4B_20.20050.64630.26140.022*
C5_20.1040 (2)0.4923 (3)0.24827 (10)0.0216 (11)
H5A_20.07170.54760.23760.026*
H5B_20.08290.48430.26940.026*
C6_20.0855 (3)0.4035 (3)0.22875 (9)0.0218 (11)
H6A_20.12060.34910.23890.026*
H6B_20.01930.38750.22660.026*
C7_20.1208 (3)0.3387 (3)0.17921 (9)0.0201 (11)
H7A_20.05970.30840.17440.024*
H7B_20.16330.29210.19070.024*
C8_20.1567 (3)0.3701 (3)0.14902 (10)0.0196 (12)
H8A_20.17500.31400.13710.023*
H8B_20.10870.40570.13540.023*
C9_20.3024 (3)0.4342 (3)0.13677 (10)0.0170 (11)
H9A_20.27320.43190.11450.020*
H9B_20.34560.38000.14040.020*
C10_20.3524 (3)0.5270 (3)0.14325 (9)0.0175 (10)
H10A_20.40580.53100.13110.021*
H10B_20.31100.58150.13720.021*
Cu3_30.24942 (4)0.49693 (5)0.397999 (15)0.01284 (12)
O1_30.11635 (15)0.47735 (18)0.42204 (5)0.0171 (6)
O2_30.15885 (16)0.39658 (18)0.36777 (6)0.0176 (6)
O3_30.30572 (16)0.48526 (19)0.35101 (6)0.0174 (6)
O4_30.39577 (16)0.56171 (18)0.40579 (6)0.0179 (6)
O5_30.27226 (16)0.55954 (18)0.44428 (6)0.0199 (6)
O6_30.2014 (2)0.6171 (2)0.38164 (7)0.0177 (8)
H6W1_30.165 (2)0.606 (3)0.3677 (7)0.026*
H6W2_30.182 (2)0.649 (3)0.3933 (7)0.026*
O7_30.2987 (2)0.3808 (2)0.41612 (8)0.0206 (8)
H7W1_30.302 (3)0.335 (2)0.4070 (8)0.031*
H7W2_30.331 (3)0.379 (3)0.4313 (7)0.031*
C1_30.0690 (3)0.3932 (3)0.41029 (9)0.0203 (10)
H1A_30.00600.39230.41650.024*
H1B_30.10200.33570.41910.024*
C2_30.0655 (2)0.3946 (3)0.37455 (9)0.0207 (10)
H2A_30.03380.33710.36520.025*
H2B_30.03200.45170.36570.025*
C3_30.1688 (3)0.4008 (3)0.33434 (9)0.0201 (11)
H3A_30.13770.45800.32460.024*
H3B_30.14160.34350.32330.024*
C4_30.2704 (3)0.4052 (3)0.33215 (10)0.0186 (11)
H4A_30.30060.34560.34030.022*
H4B_30.28190.41380.30980.022*
C5_30.4046 (2)0.4925 (3)0.35508 (9)0.0198 (10)
H5A_30.42790.49990.33430.024*
H5B_30.43230.43450.36550.024*
C6_30.4280 (3)0.5786 (3)0.37542 (9)0.0223 (11)
H6A_30.49520.58910.37820.027*
H6B_30.39790.63590.36530.027*
C7_30.3928 (3)0.6454 (3)0.42520 (9)0.0199 (10)
H7A_30.35460.69540.41370.024*
H7B_30.45550.67100.43100.024*
C8_30.3517 (3)0.6154 (3)0.45445 (10)0.0200 (11)
H8A_30.39660.57740.46850.024*
H8B_30.33450.67210.46630.024*
C9_30.1998 (3)0.5630 (3)0.46393 (9)0.0160 (10)
H9A_30.16320.62200.45980.019*
H9B_30.22500.56180.48660.019*
C10_30.1408 (3)0.4762 (3)0.45567 (9)0.0199 (10)
H10A_30.17530.41740.46220.024*
H10B_30.08490.47840.46670.024*
Cu4_40.24693 (4)0.49963 (5)0.598281 (15)0.01318 (12)
O1_40.11960 (16)0.46769 (18)0.62466 (6)0.0176 (6)
O2_40.16389 (17)0.38968 (18)0.57022 (6)0.0176 (6)
O3_40.29688 (16)0.49301 (18)0.55050 (6)0.0184 (6)
O4_40.38525 (16)0.58258 (18)0.60291 (6)0.0207 (7)
O5_40.26749 (16)0.56651 (17)0.64388 (6)0.0190 (6)
O6_40.1819 (2)0.6088 (2)0.58076 (7)0.0202 (8)
H6W1_40.166 (3)0.617 (3)0.5640 (5)0.030*
H6W2_40.167 (3)0.647 (2)0.5914 (7)0.030*
O7_40.3113 (2)0.3919 (2)0.61659 (7)0.0217 (8)
H7W1_40.342 (3)0.401 (3)0.6318 (6)0.033*
H7W2_40.330 (3)0.351 (2)0.6079 (8)0.033*
C1_40.0789 (3)0.3794 (3)0.61394 (9)0.0239 (11)
H1A_40.01710.37300.62090.029*
H1B_40.11730.32540.62280.029*
C2_40.0720 (3)0.3792 (3)0.57813 (9)0.0261 (11)
H2A_40.04490.31860.56950.031*
H2B_40.03300.43260.56920.031*
C3_40.1695 (3)0.3950 (3)0.53679 (9)0.0195 (11)
H3A_40.13270.44920.52730.023*
H3B_40.14620.33550.52620.023*
C4_40.2695 (3)0.4088 (3)0.53322 (10)0.0179 (11)
H4A_40.30600.35350.54200.021*
H4B_40.27820.41640.51060.021*
C5_40.3931 (2)0.5154 (3)0.55214 (10)0.0233 (11)
H5A_40.41040.52620.53060.028*
H5B_40.43050.46220.56200.028*
C6_40.4093 (3)0.6040 (3)0.57179 (9)0.0249 (11)
H6A_40.47460.62340.57310.030*
H6B_40.37080.65690.56220.030*
C7_40.3758 (3)0.6649 (3)0.62231 (9)0.0229 (10)
H7A_40.33060.70980.61130.028*
H7B_40.43550.69810.62680.028*
C8_40.3434 (3)0.6304 (3)0.65272 (10)0.0215 (11)
H8A_40.39360.59670.66590.026*
H8B_40.32330.68490.66500.026*
C9_40.1973 (3)0.5632 (3)0.66458 (9)0.0154 (10)
H9A_40.15470.61780.66030.018*
H9B_40.22500.56630.68700.018*
C10_40.1466 (3)0.4707 (3)0.65821 (8)0.0185 (10)
H10A_40.18700.41610.66500.022*
H10B_40.09200.46830.66980.022*
Cu5_50.25348 (3)0.50218 (4)0.803811 (12)0.01278 (15)
O1_50.38550 (16)0.52695 (19)0.77939 (6)0.0173 (7)
O2_50.34123 (17)0.60546 (19)0.83401 (6)0.0177 (7)
O3_50.19581 (17)0.51258 (19)0.85016 (6)0.0165 (7)
O4_50.10693 (16)0.43562 (19)0.79584 (6)0.0179 (7)
O5_50.23341 (16)0.43698 (18)0.75804 (6)0.0168 (7)
O6_50.3049 (2)0.3840 (2)0.82023 (7)0.0178 (8)
H6W1_50.337 (2)0.379 (3)0.8355 (6)0.027*
H6W2_50.314 (3)0.342 (2)0.8097 (8)0.027*
O7_50.2017 (2)0.6168 (2)0.78568 (7)0.0170 (8)
H7W1_50.169 (2)0.612 (3)0.7707 (7)0.026*
H7W2_50.190 (3)0.659 (2)0.7948 (8)0.026*
C1_50.4308 (3)0.6126 (3)0.79130 (9)0.0201 (11)
H1A_50.39640.66930.78260.024*
H1B_50.49380.61550.78510.024*
C2_50.4341 (3)0.6102 (3)0.82694 (9)0.0188 (10)
H2A_50.46900.55380.83570.023*
H2B_50.46450.66830.83640.023*
C3_50.3314 (3)0.5985 (3)0.86721 (9)0.0167 (11)
H3A_50.35830.65500.87880.020*
H3B_50.36260.54060.87650.020*
C4_50.2303 (3)0.5932 (3)0.86903 (9)0.0166 (11)
H4A_50.21820.58490.89130.020*
H4B_50.19990.65260.86070.020*
C5_50.0968 (2)0.5061 (3)0.84563 (10)0.0216 (11)
H5A_50.06990.56380.83480.026*
H5B_50.07250.49970.86630.026*
C6_50.0737 (3)0.4190 (3)0.82549 (9)0.0199 (11)
H6A_50.10340.36190.83580.024*
H6B_50.00640.40870.82240.024*
C7_50.1111 (3)0.3516 (3)0.77653 (9)0.0178 (11)
H7A_50.04860.32600.77040.021*
H7B_50.14860.30180.78840.021*
C8_50.1543 (3)0.3806 (3)0.74741 (10)0.0189 (11)
H8A_50.17250.32350.73600.023*
H8B_50.11020.41810.73290.023*
C9_50.3058 (3)0.4386 (3)0.73813 (10)0.0182 (11)
H9A_50.27990.43780.71550.022*
H9B_50.34610.38230.74240.022*
C10_50.3590 (3)0.5282 (3)0.74565 (9)0.0206 (11)
H10A_50.41390.53000.73420.025*
H10B_50.32050.58470.73950.025*
N1_60.0825 (3)0.6929 (3)0.09194 (9)0.0163 (9)
O8_60.06454 (19)0.6210 (2)0.07600 (7)0.0221 (8)
O9_60.1535 (2)0.7407 (2)0.08207 (7)0.0225 (8)
O10_60.0339 (2)0.7155 (2)0.11652 (7)0.0245 (8)
N2_70.1056 (3)0.6813 (3)0.11314 (9)0.0184 (10)
O8_70.0908 (2)0.6050 (2)0.12764 (7)0.0224 (8)
O9_70.18371 (18)0.7216 (2)0.11907 (6)0.0199 (8)
O10_70.0459 (2)0.7165 (2)0.09344 (7)0.0250 (8)
N3_80.0880 (3)0.6889 (3)0.31155 (10)0.0176 (10)
O8_80.07759 (19)0.6175 (2)0.32887 (7)0.0183 (8)
O9_80.15162 (19)0.7467 (2)0.31994 (7)0.0211 (8)
O10_80.0363 (2)0.7003 (2)0.28642 (7)0.0246 (8)
N4_90.0921 (3)0.6900 (3)0.50995 (9)0.0173 (10)
O8_90.0702 (2)0.6158 (2)0.52349 (8)0.0347 (9)
O9_90.1690 (2)0.7279 (2)0.52007 (7)0.0261 (8)
O10_90.0435 (2)0.7251 (2)0.48741 (8)0.0280 (9)
N5_100.1017 (3)0.6865 (3)0.71422 (9)0.0180 (10)
O8_100.09463 (19)0.6111 (2)0.72975 (7)0.0203 (8)
O9_100.1714 (2)0.7394 (2)0.72054 (7)0.0256 (8)
O10_100.0416 (2)0.7083 (2)0.69207 (7)0.0265 (9)
N6_110.3940 (3)0.3145 (3)0.08507 (9)0.0157 (9)
O8_110.40149 (19)0.3912 (2)0.07008 (7)0.0207 (8)
O9_110.3238 (2)0.2634 (2)0.07800 (7)0.0224 (8)
O10_110.4535 (2)0.2911 (2)0.10674 (7)0.0242 (8)
N7_120.4143 (3)0.3053 (3)0.29160 (9)0.0197 (10)
O8_120.43429 (19)0.3777 (2)0.27637 (7)0.0241 (8)
O9_120.3437 (2)0.2576 (2)0.28091 (7)0.0270 (9)
O10_120.4613 (2)0.2805 (2)0.31648 (7)0.0253 (8)
N8_130.4056 (2)0.3136 (3)0.48796 (9)0.0147 (9)
O8_130.4129 (2)0.3851 (2)0.47060 (7)0.0217 (8)
O9_130.3407 (2)0.2550 (2)0.47997 (7)0.0228 (8)
O10_130.45942 (19)0.2998 (2)0.51232 (7)0.0237 (8)
N9_140.3976 (3)0.3158 (3)0.68810 (9)0.0185 (10)
O8_140.4153 (2)0.3915 (2)0.67404 (7)0.0196 (8)
O9_140.3208 (2)0.2760 (2)0.68067 (7)0.0220 (8)
O10_140.45407 (19)0.2816 (2)0.70929 (7)0.0231 (8)
N10_150.4164 (3)0.3096 (3)0.88980 (9)0.0160 (10)
O8_150.4274 (2)0.3822 (2)0.87312 (7)0.0220 (8)
O9_150.3535 (2)0.2500 (2)0.88016 (7)0.0228 (8)
O10_150.4653 (2)0.2958 (2)0.91532 (7)0.0244 (8)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cu1_10.0140 (3)0.0129 (4)0.0124 (3)0.0018 (3)0.0014 (2)0.0008 (3)
O1_10.0172 (15)0.0173 (18)0.0120 (15)0.0008 (14)0.0012 (12)0.0006 (14)
O2_10.0170 (16)0.0203 (18)0.0121 (17)0.0003 (14)0.0027 (13)0.0012 (14)
O3_10.0106 (15)0.0228 (19)0.0203 (16)0.0010 (14)0.0025 (13)0.0015 (14)
O4_10.0197 (16)0.0231 (19)0.0170 (17)0.0019 (14)0.0056 (13)0.0008 (14)
O5_10.0171 (16)0.0191 (18)0.0154 (16)0.0035 (13)0.0043 (13)0.0009 (13)
O6_10.027 (2)0.020 (2)0.0120 (19)0.0032 (16)0.0012 (16)0.0023 (15)
O7_10.029 (2)0.020 (2)0.0178 (19)0.0072 (17)0.0034 (15)0.0021 (16)
C1_10.019 (2)0.014 (3)0.023 (3)0.004 (2)0.002 (2)0.004 (2)
C2_10.008 (2)0.027 (3)0.024 (3)0.006 (2)0.000 (2)0.006 (2)
C3_10.019 (2)0.018 (3)0.014 (3)0.002 (2)0.003 (2)0.001 (2)
C4_10.028 (3)0.014 (3)0.011 (2)0.004 (2)0.002 (2)0.002 (2)
C5_10.014 (2)0.028 (3)0.016 (2)0.004 (2)0.0022 (19)0.005 (2)
C6_10.016 (2)0.039 (3)0.019 (3)0.004 (2)0.007 (2)0.004 (2)
C7_10.025 (3)0.019 (3)0.021 (3)0.001 (2)0.002 (2)0.003 (2)
C8_10.022 (3)0.021 (3)0.023 (3)0.007 (2)0.003 (2)0.002 (2)
C9_10.017 (3)0.024 (3)0.013 (3)0.002 (2)0.001 (2)0.001 (2)
C10_10.018 (2)0.018 (3)0.014 (2)0.005 (2)0.006 (2)0.001 (2)
Cu2_20.0129 (3)0.0122 (4)0.0128 (3)0.0016 (3)0.0021 (2)0.0004 (2)
O1_20.0181 (15)0.0177 (18)0.0131 (15)0.0036 (14)0.0024 (12)0.0019 (14)
O2_20.0164 (16)0.0211 (19)0.0172 (17)0.0006 (14)0.0016 (14)0.0011 (14)
O3_20.0166 (15)0.0167 (18)0.0149 (15)0.0029 (14)0.0044 (12)0.0047 (13)
O4_20.0200 (16)0.0195 (18)0.0153 (16)0.0038 (13)0.0030 (13)0.0045 (13)
O5_20.0149 (15)0.0227 (19)0.0134 (15)0.0052 (13)0.0053 (13)0.0048 (13)
O6_20.0217 (19)0.018 (2)0.0145 (19)0.0059 (16)0.0003 (15)0.0024 (16)
O7_20.0257 (19)0.0148 (19)0.0184 (19)0.0063 (16)0.0002 (15)0.0020 (15)
C1_20.020 (2)0.024 (3)0.020 (3)0.010 (2)0.008 (2)0.003 (2)
C2_20.016 (2)0.021 (3)0.026 (3)0.003 (2)0.003 (2)0.005 (2)
C3_20.024 (3)0.023 (3)0.008 (2)0.000 (2)0.002 (2)0.007 (2)
C4_20.024 (3)0.020 (3)0.010 (2)0.009 (2)0.002 (2)0.002 (2)
C5_20.015 (2)0.032 (3)0.019 (3)0.002 (2)0.0068 (19)0.003 (2)
C6_20.022 (2)0.029 (3)0.015 (3)0.007 (2)0.007 (2)0.001 (2)
C7_20.020 (3)0.024 (3)0.017 (2)0.006 (2)0.007 (2)0.004 (2)
C8_20.018 (2)0.020 (3)0.020 (3)0.004 (2)0.001 (2)0.006 (2)
C9_20.022 (3)0.013 (3)0.015 (3)0.001 (2)0.003 (2)0.002 (2)
C10_20.016 (2)0.023 (3)0.014 (2)0.004 (2)0.0022 (19)0.006 (2)
Cu3_30.0132 (2)0.0121 (3)0.0131 (2)0.0009 (2)0.00130 (18)0.0004 (2)
O1_30.0156 (14)0.0213 (17)0.0135 (14)0.0025 (13)0.0013 (12)0.0013 (13)
O2_30.0150 (15)0.0257 (18)0.0125 (15)0.0004 (13)0.0031 (12)0.0010 (13)
O3_30.0119 (14)0.0198 (17)0.0209 (15)0.0029 (13)0.0038 (12)0.0041 (13)
O4_30.0194 (15)0.0181 (17)0.0168 (15)0.0018 (13)0.0047 (12)0.0015 (13)
O5_30.0185 (15)0.0227 (17)0.0192 (15)0.0059 (13)0.0052 (12)0.0045 (13)
O6_30.0185 (18)0.022 (2)0.0126 (18)0.0017 (16)0.0006 (14)0.0045 (15)
O7_30.0273 (19)0.015 (2)0.019 (2)0.0015 (16)0.0036 (15)0.0011 (15)
C1_30.015 (2)0.026 (3)0.020 (2)0.006 (2)0.0012 (19)0.001 (2)
C2_30.012 (2)0.026 (3)0.026 (2)0.0061 (19)0.0063 (19)0.005 (2)
C3_30.029 (3)0.020 (3)0.012 (2)0.000 (2)0.0013 (19)0.0051 (19)
C4_30.022 (2)0.018 (3)0.017 (2)0.001 (2)0.002 (2)0.006 (2)
C5_30.010 (2)0.026 (3)0.024 (2)0.004 (2)0.0000 (18)0.001 (2)
C6_30.013 (2)0.034 (3)0.019 (2)0.001 (2)0.0024 (19)0.002 (2)
C7_30.022 (2)0.021 (3)0.016 (2)0.003 (2)0.002 (2)0.0075 (19)
C8_30.018 (2)0.016 (3)0.026 (3)0.004 (2)0.001 (2)0.008 (2)
C9_30.018 (2)0.019 (3)0.011 (2)0.002 (2)0.0035 (19)0.0018 (19)
C10_30.014 (2)0.031 (3)0.015 (2)0.001 (2)0.0041 (18)0.002 (2)
Cu4_40.0138 (2)0.0126 (3)0.0132 (2)0.0015 (2)0.00189 (18)0.00076 (19)
O1_40.0208 (15)0.0172 (17)0.0144 (15)0.0045 (13)0.0010 (12)0.0017 (12)
O2_40.0170 (15)0.0214 (17)0.0149 (15)0.0003 (13)0.0048 (12)0.0021 (13)
O3_40.0131 (14)0.0210 (18)0.0212 (15)0.0002 (13)0.0026 (12)0.0045 (13)
O4_40.0200 (15)0.0249 (18)0.0179 (15)0.0033 (13)0.0056 (13)0.0021 (13)
O5_40.0160 (15)0.0233 (18)0.0182 (15)0.0048 (13)0.0045 (12)0.0058 (12)
O6_40.0283 (19)0.019 (2)0.0135 (18)0.0067 (16)0.0017 (17)0.0004 (15)
O7_40.028 (2)0.022 (2)0.0140 (19)0.0117 (17)0.0027 (15)0.0069 (15)
C1_40.022 (2)0.024 (3)0.026 (3)0.011 (2)0.008 (2)0.011 (2)
C2_40.024 (3)0.034 (3)0.022 (2)0.009 (2)0.008 (2)0.004 (2)
C3_40.023 (2)0.016 (3)0.019 (2)0.001 (2)0.0015 (19)0.0060 (19)
C4_40.024 (3)0.013 (2)0.016 (2)0.002 (2)0.000 (2)0.0002 (18)
C5_40.018 (2)0.035 (3)0.018 (2)0.005 (2)0.0056 (19)0.001 (2)
C6_40.020 (2)0.037 (3)0.019 (3)0.010 (2)0.008 (2)0.002 (2)
C7_40.029 (3)0.018 (3)0.022 (2)0.003 (2)0.003 (2)0.006 (2)
C8_40.017 (2)0.024 (3)0.024 (3)0.007 (2)0.004 (2)0.003 (2)
C9_40.016 (2)0.020 (3)0.011 (2)0.005 (2)0.0056 (19)0.0021 (19)
C10_40.027 (2)0.017 (3)0.012 (2)0.000 (2)0.0026 (19)0.0022 (18)
Cu5_50.0134 (3)0.0123 (4)0.0127 (3)0.0016 (3)0.0019 (2)0.0000 (3)
O1_50.0181 (15)0.0203 (18)0.0135 (15)0.0034 (14)0.0020 (13)0.0001 (14)
O2_50.0130 (16)0.0219 (19)0.0187 (18)0.0021 (14)0.0043 (14)0.0015 (14)
O3_50.0149 (16)0.0197 (19)0.0151 (15)0.0025 (14)0.0020 (12)0.0058 (14)
O4_50.0193 (16)0.0181 (18)0.0162 (16)0.0021 (14)0.0023 (13)0.0027 (14)
O5_50.0144 (15)0.0200 (18)0.0159 (16)0.0048 (13)0.0022 (13)0.0052 (13)
O6_50.0232 (19)0.012 (2)0.0169 (19)0.0052 (15)0.0016 (15)0.0012 (15)
O7_50.0230 (19)0.015 (2)0.0118 (18)0.0054 (16)0.0019 (14)0.0038 (15)
C1_50.022 (3)0.016 (3)0.023 (3)0.006 (2)0.006 (2)0.003 (2)
C2_50.019 (2)0.020 (3)0.018 (2)0.002 (2)0.003 (2)0.001 (2)
C3_50.022 (2)0.014 (3)0.013 (2)0.002 (2)0.001 (2)0.005 (2)
C4_50.022 (3)0.018 (3)0.010 (2)0.003 (2)0.002 (2)0.000 (2)
C5_50.018 (2)0.030 (3)0.019 (2)0.001 (2)0.0091 (19)0.000 (2)
C6_50.022 (3)0.023 (3)0.015 (2)0.005 (2)0.008 (2)0.002 (2)
C7_50.018 (3)0.015 (3)0.021 (3)0.006 (2)0.002 (2)0.000 (2)
C8_50.020 (2)0.020 (3)0.015 (3)0.004 (2)0.002 (2)0.002 (2)
C9_50.017 (2)0.024 (3)0.016 (3)0.006 (2)0.010 (2)0.001 (2)
C10_50.025 (3)0.021 (3)0.015 (2)0.000 (2)0.002 (2)0.002 (2)
N1_60.018 (2)0.012 (2)0.021 (2)0.0043 (19)0.0091 (19)0.000 (2)
O8_60.0268 (18)0.0174 (19)0.0232 (18)0.0046 (15)0.0073 (15)0.0064 (15)
O9_60.0269 (18)0.0207 (19)0.0184 (18)0.0114 (15)0.0033 (15)0.0002 (14)
O10_60.0237 (18)0.028 (2)0.0201 (18)0.0029 (15)0.0054 (15)0.0033 (15)
N2_70.022 (2)0.023 (3)0.011 (2)0.005 (2)0.0036 (19)0.0058 (19)
O8_70.0266 (18)0.021 (2)0.0200 (18)0.0022 (16)0.0038 (14)0.0040 (16)
O9_70.0150 (16)0.0217 (19)0.0219 (17)0.0040 (14)0.0021 (14)0.0004 (14)
O10_70.0209 (18)0.030 (2)0.024 (2)0.0068 (16)0.0010 (15)0.0057 (16)
N3_80.018 (2)0.012 (3)0.023 (3)0.0003 (19)0.005 (2)0.004 (2)
O8_80.0215 (17)0.0129 (19)0.0202 (18)0.0052 (15)0.0014 (14)0.0023 (15)
O9_80.0242 (18)0.0176 (19)0.0205 (18)0.0097 (15)0.0008 (15)0.0039 (14)
O10_80.0249 (18)0.030 (2)0.0163 (18)0.0004 (16)0.0075 (15)0.0004 (15)
N4_90.017 (2)0.021 (3)0.015 (2)0.002 (2)0.0076 (19)0.006 (2)
O8_90.042 (2)0.019 (2)0.048 (2)0.0037 (17)0.0240 (18)0.0094 (18)
O9_90.0282 (18)0.024 (2)0.0228 (19)0.0027 (16)0.0092 (15)0.0040 (15)
O10_90.0229 (18)0.036 (2)0.0232 (18)0.0093 (16)0.0047 (15)0.0030 (16)
N5_100.022 (2)0.018 (3)0.014 (2)0.003 (2)0.0034 (19)0.005 (2)
O8_100.0257 (18)0.0177 (19)0.0164 (17)0.0045 (15)0.0015 (14)0.0031 (15)
O9_100.0301 (19)0.022 (2)0.0239 (19)0.0096 (17)0.0006 (16)0.0034 (16)
O10_100.0235 (19)0.034 (2)0.0199 (19)0.0092 (16)0.0080 (15)0.0000 (16)
N6_110.018 (2)0.015 (2)0.015 (2)0.004 (2)0.0050 (18)0.0030 (18)
O8_110.0259 (18)0.0153 (18)0.0207 (18)0.0038 (15)0.0022 (14)0.0051 (15)
O9_110.0277 (18)0.0209 (19)0.0174 (17)0.0111 (15)0.0027 (14)0.0016 (14)
O10_110.0226 (18)0.031 (2)0.0172 (19)0.0094 (16)0.0064 (15)0.0027 (16)
N7_120.023 (2)0.014 (3)0.023 (3)0.000 (2)0.006 (2)0.002 (2)
O8_120.0302 (19)0.016 (2)0.0276 (19)0.0051 (15)0.0074 (16)0.0019 (16)
O9_120.033 (2)0.026 (2)0.0205 (19)0.0107 (17)0.0037 (16)0.0042 (15)
O10_120.0233 (18)0.033 (2)0.0174 (18)0.0074 (15)0.0063 (14)0.0027 (15)
N8_130.015 (2)0.017 (3)0.013 (2)0.0019 (19)0.0076 (19)0.002 (2)
O8_130.0258 (18)0.019 (2)0.0210 (18)0.0030 (15)0.0052 (15)0.0065 (15)
O9_130.0284 (18)0.0185 (19)0.0199 (19)0.0103 (15)0.0032 (15)0.0003 (15)
O10_130.0206 (18)0.025 (2)0.0228 (18)0.0051 (15)0.0080 (15)0.0043 (15)
N9_140.024 (2)0.013 (2)0.019 (2)0.003 (2)0.004 (2)0.0015 (19)
O8_140.0250 (17)0.0179 (19)0.0147 (17)0.0082 (15)0.0025 (14)0.0028 (14)
O9_140.0217 (17)0.0210 (19)0.0222 (18)0.0100 (15)0.0025 (14)0.0030 (14)
O10_140.0191 (17)0.031 (2)0.0181 (18)0.0054 (16)0.0009 (15)0.0029 (15)
N10_150.019 (2)0.018 (3)0.010 (2)0.003 (2)0.0001 (18)0.0049 (19)
O8_150.0250 (18)0.018 (2)0.0239 (18)0.0037 (15)0.0061 (15)0.0052 (16)
O9_150.0304 (19)0.0190 (19)0.0176 (17)0.0118 (15)0.0023 (15)0.0015 (14)
O10_150.0244 (18)0.026 (2)0.0200 (18)0.0053 (15)0.0082 (15)0.0022 (15)
Geometric parameters (Å, º) top
Cu1_1—O7_11.904 (3)C7_3—H7B_30.9900
Cu1_1—O6_11.920 (3)C8_3—H8A_30.9900
Cu1_1—O5_12.138 (2)C8_3—H8B_30.9900
Cu1_1—O2_12.220 (3)C9_3—C10_31.510 (5)
Cu1_1—O3_12.252 (3)C9_3—H9A_30.9900
Cu1_1—O4_12.329 (3)C9_3—H9B_30.9900
Cu1_1—O1_12.331 (3)C10_3—H10A_30.9900
O1_1—C1_11.441 (4)C10_3—H10B_30.9900
O1_1—C10_11.441 (4)Cu4_4—O7_41.899 (3)
O2_1—C3_11.441 (4)Cu4_4—O6_41.908 (3)
O2_1—C2_11.444 (4)Cu4_4—O5_42.141 (2)
O3_1—C4_11.438 (4)Cu4_4—O2_42.222 (3)
O3_1—C5_11.448 (4)Cu4_4—O3_42.240 (3)
O4_1—C6_11.444 (4)Cu4_4—O4_42.326 (3)
O4_1—C7_11.446 (4)Cu4_4—O1_42.332 (3)
O5_1—C9_11.435 (4)O1_4—C1_41.426 (4)
O5_1—C8_11.438 (4)O1_4—C10_41.434 (4)
O6_1—H6W1_10.729 (19)O2_4—C2_41.434 (4)
O6_1—H6W2_10.745 (19)O2_4—C3_41.434 (4)
O7_1—H7W1_10.756 (19)O3_4—C4_41.423 (4)
O7_1—H7W2_10.755 (19)O3_4—C5_41.439 (4)
C1_1—C2_11.509 (5)O4_4—C7_41.435 (4)
C1_1—H1A_10.9900O4_4—C6_41.440 (4)
C1_1—H1B_10.9900O5_4—C9_41.432 (4)
C2_1—H2A_10.9900O5_4—C8_41.443 (4)
C2_1—H2B_10.9900O6_4—H6W1_40.733 (19)
C3_1—C4_11.498 (5)O6_4—H6W2_40.750 (19)
C3_1—H3A_10.9900O7_4—H7W1_40.752 (19)
C3_1—H3B_10.9900O7_4—H7W2_40.752 (19)
C4_1—H4A_10.9900C1_4—C2_41.512 (5)
C4_1—H4B_10.9900C1_4—H1A_40.9900
C5_1—C6_11.506 (5)C1_4—H1B_40.9900
C5_1—H5A_10.9900C2_4—H2A_40.9900
C5_1—H5B_10.9900C2_4—H2B_40.9900
C6_1—H6A_10.9900C3_4—C4_41.504 (5)
C6_1—H6B_10.9900C3_4—H3A_40.9900
C7_1—C8_11.504 (5)C3_4—H3B_40.9900
C7_1—H7A_10.9900C4_4—H4A_40.9900
C7_1—H7B_10.9900C4_4—H4B_40.9900
C8_1—H8A_10.9900C5_4—C6_41.501 (5)
C8_1—H8B_10.9900C5_4—H5A_40.9900
C9_1—C10_11.517 (5)C5_4—H5B_40.9900
C9_1—H9A_10.9900C6_4—H6A_40.9900
C9_1—H9B_10.9900C6_4—H6B_40.9900
C10_1—H10A_10.9900C7_4—C8_41.508 (5)
C10_1—H10B_10.9900C7_4—H7A_40.9900
Cu2_2—O7_21.902 (3)C7_4—H7B_40.9900
Cu2_2—O6_21.912 (3)C8_4—H8A_40.9900
Cu2_2—O5_22.142 (2)C8_4—H8B_40.9900
Cu2_2—O2_22.206 (3)C9_4—C10_41.504 (5)
Cu2_2—O3_22.261 (3)C9_4—H9A_40.9900
Cu2_2—O4_22.316 (3)C9_4—H9B_40.9900
Cu2_2—O1_22.326 (3)C10_4—H10A_40.9900
O1_2—C1_21.434 (4)C10_4—H10B_40.9900
O1_2—C10_21.442 (4)Cu5_5—O7_51.901 (3)
O2_2—C3_21.439 (4)Cu5_5—O6_51.918 (3)
O2_2—C2_21.441 (4)Cu5_5—O5_52.137 (2)
O3_2—C4_21.442 (4)Cu5_5—O2_52.237 (3)
O3_2—C5_21.443 (4)Cu5_5—O3_52.238 (3)
O4_2—C7_21.436 (4)Cu5_5—O1_52.328 (3)
O4_2—C6_21.438 (4)Cu5_5—O4_52.330 (3)
O5_2—C9_21.428 (4)O1_5—C1_51.436 (4)
O5_2—C8_21.432 (4)O1_5—C10_51.440 (4)
O6_2—H6W1_20.715 (19)O2_5—C2_51.430 (4)
O6_2—H6W2_20.763 (19)O2_5—C3_51.438 (4)
O7_2—H7W1_20.756 (19)O3_5—C4_51.443 (4)
O7_2—H7W2_20.743 (19)O3_5—C5_51.444 (4)
C1_2—C2_21.524 (5)O4_5—C6_51.422 (4)
C1_2—H1A_20.9900O4_5—C7_51.441 (4)
C1_2—H1B_20.9900O5_5—C8_51.432 (4)
C2_2—H2A_20.9900O5_5—C9_51.434 (4)
C2_2—H2B_20.9900O6_5—H6W1_50.754 (19)
C3_2—C4_21.510 (5)O6_5—H6W2_50.763 (19)
C3_2—H3A_20.9900O7_5—H7W1_50.755 (19)
C3_2—H3B_20.9900O7_5—H7W2_50.743 (19)
C4_2—H4A_20.9900C1_5—C2_51.509 (5)
C4_2—H4B_20.9900C1_5—H1A_50.9900
C5_2—C6_21.503 (5)C1_5—H1B_50.9900
C5_2—H5A_20.9900C2_5—H2A_50.9900
C5_2—H5B_20.9900C2_5—H2B_50.9900
C6_2—H6A_20.9900C3_5—C4_51.495 (5)
C6_2—H6B_20.9900C3_5—H3A_50.9900
C7_2—C8_21.508 (5)C3_5—H3B_50.9900
C7_2—H7A_20.9900C4_5—H4A_50.9900
C7_2—H7B_20.9900C4_5—H4B_50.9900
C8_2—H8A_20.9900C5_5—C6_51.507 (5)
C8_2—H8B_20.9900C5_5—H5A_50.9900
C9_2—C10_21.503 (5)C5_5—H5B_50.9900
C9_2—H9A_20.9900C6_5—H6A_50.9900
C9_2—H9B_20.9900C6_5—H6B_50.9900
C10_2—H10A_20.9900C7_5—C8_51.511 (5)
C10_2—H10B_20.9900C7_5—H7A_50.9900
Cu3_3—O7_31.906 (3)C7_5—H7B_50.9900
Cu3_3—O6_31.925 (3)C8_5—H8A_50.9900
Cu3_3—O5_32.143 (3)C8_5—H8B_50.9900
Cu3_3—O2_32.233 (3)C9_5—C10_51.493 (5)
Cu3_3—O3_32.255 (3)C9_5—H9A_50.9900
Cu3_3—O4_32.317 (2)C9_5—H9B_50.9900
Cu3_3—O1_32.323 (2)C10_5—H10A_50.9900
O1_3—C1_31.429 (4)C10_5—H10B_50.9900
O1_3—C10_31.431 (4)N1_6—O10_61.234 (4)
O2_3—C2_31.432 (4)N1_6—O8_61.260 (4)
O2_3—C3_31.446 (4)N1_6—O9_61.267 (4)
O3_3—C4_31.439 (4)N2_7—O10_71.239 (4)
O3_3—C5_31.442 (4)N2_7—O8_71.266 (4)
O4_3—C7_31.438 (4)N2_7—O9_71.275 (4)
O4_3—C6_31.445 (4)N3_8—O10_81.243 (4)
O5_3—C8_31.428 (4)N3_8—O9_81.255 (4)
O5_3—C9_31.428 (4)N3_8—O8_81.263 (4)
O6_3—H6W1_30.760 (19)N4_9—O10_91.226 (4)
O6_3—H6W2_30.742 (19)N4_9—O8_91.250 (4)
O7_3—H7W1_30.761 (19)N4_9—O9_91.274 (4)
O7_3—H7W2_30.752 (19)N5_10—O10_101.248 (4)
C1_3—C2_31.513 (5)N5_10—O8_101.257 (4)
C1_3—H1A_30.9900N5_10—O9_101.266 (4)
C1_3—H1B_30.9900N6_11—O10_111.235 (4)
C2_3—H2A_30.9900N6_11—O9_111.261 (4)
C2_3—H2B_30.9900N6_11—O8_111.262 (4)
C3_3—C4_31.505 (5)N7_12—O10_121.240 (4)
C3_3—H3A_30.9900N7_12—O8_121.257 (4)
C3_3—H3B_30.9900N7_12—O9_121.270 (4)
C4_3—H4A_30.9900N8_13—O10_131.239 (4)
C4_3—H4B_30.9900N8_13—O8_131.258 (4)
C5_3—C6_31.501 (5)N8_13—O9_131.272 (4)
C5_3—H5A_30.9900N9_14—O10_141.244 (4)
C5_3—H5B_30.9900N9_14—O8_141.261 (4)
C6_3—H6A_30.9900N9_14—O9_141.263 (4)
C6_3—H6B_30.9900N10_15—O10_151.241 (4)
C7_3—C8_31.504 (5)N10_15—O8_151.262 (4)
C7_3—H7A_30.9900N10_15—O9_151.275 (4)
O7_1—Cu1_1—O6_1177.80 (12)O3_3—C5_3—C6_3106.4 (3)
O7_1—Cu1_1—O5_189.42 (12)O3_3—C5_3—H5A_3110.4
O6_1—Cu1_1—O5_188.40 (11)C6_3—C5_3—H5A_3110.4
O7_1—Cu1_1—O2_182.64 (12)O3_3—C5_3—H5B_3110.4
O6_1—Cu1_1—O2_198.96 (12)C6_3—C5_3—H5B_3110.4
O5_1—Cu1_1—O2_1143.66 (10)H5A_3—C5_3—H5B_3108.6
O7_1—Cu1_1—O3_197.22 (13)O4_3—C6_3—C5_3107.8 (3)
O6_1—Cu1_1—O3_184.72 (12)O4_3—C6_3—H6A_3110.1
O5_1—Cu1_1—O3_1143.62 (10)C5_3—C6_3—H6A_3110.1
O2_1—Cu1_1—O3_172.71 (10)O4_3—C6_3—H6B_3110.1
O7_1—Cu1_1—O4_187.69 (13)C5_3—C6_3—H6B_3110.1
O6_1—Cu1_1—O4_191.87 (12)H6A_3—C6_3—H6B_3108.5
O5_1—Cu1_1—O4_170.60 (10)O4_3—C7_3—C8_3106.7 (3)
O2_1—Cu1_1—O4_1143.71 (10)O4_3—C7_3—H7A_3110.4
O3_1—Cu1_1—O4_173.97 (10)C8_3—C7_3—H7A_3110.4
O7_1—Cu1_1—O1_190.00 (13)O4_3—C7_3—H7B_3110.4
O6_1—Cu1_1—O1_189.02 (12)C8_3—C7_3—H7B_3110.4
O5_1—Cu1_1—O1_171.54 (10)H7A_3—C7_3—H7B_3108.6
O2_1—Cu1_1—O1_173.05 (10)O5_3—C8_3—C7_3107.3 (3)
O3_1—Cu1_1—O1_1143.70 (9)O5_3—C8_3—H8A_3110.3
O4_1—Cu1_1—O1_1142.09 (10)C7_3—C8_3—H8A_3110.3
C1_1—O1_1—C10_1112.9 (3)O5_3—C8_3—H8B_3110.3
C1_1—O1_1—Cu1_1109.9 (2)C7_3—C8_3—H8B_3110.3
C10_1—O1_1—Cu1_1108.4 (2)H8A_3—C8_3—H8B_3108.5
C3_1—O2_1—C2_1114.1 (3)O5_3—C9_3—C10_3106.4 (3)
C3_1—O2_1—Cu1_1113.6 (2)O5_3—C9_3—H9A_3110.5
C2_1—O2_1—Cu1_1114.2 (2)C10_3—C9_3—H9A_3110.5
C4_1—O3_1—C5_1115.1 (3)O5_3—C9_3—H9B_3110.5
C4_1—O3_1—Cu1_1113.5 (2)C10_3—C9_3—H9B_3110.5
C5_1—O3_1—Cu1_1110.5 (2)H9A_3—C9_3—H9B_3108.6
C6_1—O4_1—C7_1114.2 (3)O1_3—C10_3—C9_3106.9 (3)
C6_1—O4_1—Cu1_1109.8 (2)O1_3—C10_3—H10A_3110.3
C7_1—O4_1—Cu1_1108.0 (2)C9_3—C10_3—H10A_3110.3
C9_1—O5_1—C8_1116.4 (3)O1_3—C10_3—H10B_3110.3
C9_1—O5_1—Cu1_1120.7 (2)C9_3—C10_3—H10B_3110.3
C8_1—O5_1—Cu1_1122.7 (2)H10A_3—C10_3—H10B_3108.6
Cu1_1—O6_1—H6W1_1123 (3)O7_4—Cu4_4—O6_4178.79 (17)
Cu1_1—O6_1—H6W2_1115 (3)O7_4—Cu4_4—O5_488.22 (12)
H6W1_1—O6_1—H6W2_1114 (3)O6_4—Cu4_4—O5_490.62 (12)
Cu1_1—O7_1—H7W1_1128 (3)O7_4—Cu4_4—O2_483.15 (12)
Cu1_1—O7_1—H7W2_1119 (3)O6_4—Cu4_4—O2_497.58 (12)
H7W1_1—O7_1—H7W2_1109 (3)O5_4—Cu4_4—O2_4143.00 (10)
O1_1—C1_1—C2_1106.7 (3)O7_4—Cu4_4—O3_497.92 (12)
O1_1—C1_1—H1A_1110.4O6_4—Cu4_4—O3_483.23 (12)
C2_1—C1_1—H1A_1110.4O5_4—Cu4_4—O3_4144.28 (10)
O1_1—C1_1—H1B_1110.4O2_4—Cu4_4—O3_472.70 (9)
C2_1—C1_1—H1B_1110.4O7_4—Cu4_4—O4_488.74 (13)
H1A_1—C1_1—H1B_1108.6O6_4—Cu4_4—O4_491.22 (13)
O2_1—C2_1—C1_1106.4 (3)O5_4—Cu4_4—O4_471.15 (9)
O2_1—C2_1—H2A_1110.5O2_4—Cu4_4—O4_4144.02 (10)
C1_1—C2_1—H2A_1110.5O3_4—Cu4_4—O4_473.83 (9)
O2_1—C2_1—H2B_1110.5O7_4—Cu4_4—O1_492.15 (13)
C1_1—C2_1—H2B_1110.5O6_4—Cu4_4—O1_487.15 (12)
H2A_1—C2_1—H2B_1108.6O5_4—Cu4_4—O1_471.58 (9)
O2_1—C3_1—C4_1105.9 (3)O2_4—Cu4_4—O1_472.87 (9)
O2_1—C3_1—H3A_1110.6O3_4—Cu4_4—O1_4142.57 (9)
C4_1—C3_1—H3A_1110.6O4_4—Cu4_4—O1_4142.67 (9)
O2_1—C3_1—H3B_1110.6C1_4—O1_4—C10_4113.5 (3)
C4_1—C3_1—H3B_1110.6C1_4—O1_4—Cu4_4110.0 (2)
H3A_1—C3_1—H3B_1108.7C10_4—O1_4—Cu4_4109.3 (2)
O3_1—C4_1—C3_1106.3 (3)C2_4—O2_4—C3_4113.8 (3)
O3_1—C4_1—H4A_1110.5C2_4—O2_4—Cu4_4114.6 (2)
C3_1—C4_1—H4A_1110.5C3_4—O2_4—Cu4_4113.7 (2)
O3_1—C4_1—H4B_1110.5C4_4—O3_4—C5_4114.9 (3)
C3_1—C4_1—H4B_1110.5C4_4—O3_4—Cu4_4113.5 (2)
H4A_1—C4_1—H4B_1108.7C5_4—O3_4—Cu4_4111.8 (2)
O3_1—C5_1—C6_1107.0 (3)C7_4—O4_4—C6_4114.2 (3)
O3_1—C5_1—H5A_1110.3C7_4—O4_4—Cu4_4108.0 (2)
C6_1—C5_1—H5A_1110.3C6_4—O4_4—Cu4_4109.5 (2)
O3_1—C5_1—H5B_1110.3C9_4—O5_4—C8_4116.6 (3)
C6_1—C5_1—H5B_1110.3C9_4—O5_4—Cu4_4120.5 (2)
H5A_1—C5_1—H5B_1108.6C8_4—O5_4—Cu4_4121.9 (2)
O4_1—C6_1—C5_1107.0 (4)Cu4_4—O6_4—H6W1_4126 (3)
O4_1—C6_1—H6A_1110.3Cu4_4—O6_4—H6W2_4120 (3)
C5_1—C6_1—H6A_1110.3H6W1_4—O6_4—H6W2_4113 (3)
O4_1—C6_1—H6B_1110.3Cu4_4—O7_4—H7W1_4116 (3)
C5_1—C6_1—H6B_1110.3Cu4_4—O7_4—H7W2_4127 (3)
H6A_1—C6_1—H6B_1108.6H7W1_4—O7_4—H7W2_4109 (3)
O4_1—C7_1—C8_1106.6 (3)O1_4—C1_4—C2_4107.3 (3)
O4_1—C7_1—H7A_1110.4O1_4—C1_4—H1A_4110.2
C8_1—C7_1—H7A_1110.4C2_4—C1_4—H1A_4110.2
O4_1—C7_1—H7B_1110.4O1_4—C1_4—H1B_4110.2
C8_1—C7_1—H7B_1110.4C2_4—C1_4—H1B_4110.2
H7A_1—C7_1—H7B_1108.6H1A_4—C1_4—H1B_4108.5
O5_1—C8_1—C7_1106.6 (3)O2_4—C2_4—C1_4106.5 (3)
O5_1—C8_1—H8A_1110.4O2_4—C2_4—H2A_4110.4
C7_1—C8_1—H8A_1110.4C1_4—C2_4—H2A_4110.4
O5_1—C8_1—H8B_1110.4O2_4—C2_4—H2B_4110.4
C7_1—C8_1—H8B_1110.4C1_4—C2_4—H2B_4110.4
H8A_1—C8_1—H8B_1108.6H2A_4—C2_4—H2B_4108.6
O5_1—C9_1—C10_1106.9 (3)O2_4—C3_4—C4_4106.1 (3)
O5_1—C9_1—H9A_1110.3O2_4—C3_4—H3A_4110.5
C10_1—C9_1—H9A_1110.3C4_4—C3_4—H3A_4110.5
O5_1—C9_1—H9B_1110.3O2_4—C3_4—H3B_4110.5
C10_1—C9_1—H9B_1110.3C4_4—C3_4—H3B_4110.5
H9A_1—C9_1—H9B_1108.6H3A_4—C3_4—H3B_4108.7
O1_1—C10_1—C9_1105.0 (3)O3_4—C4_4—C3_4105.9 (3)
O1_1—C10_1—H10A_1110.8O3_4—C4_4—H4A_4110.6
C9_1—C10_1—H10A_1110.8C3_4—C4_4—H4A_4110.6
O1_1—C10_1—H10B_1110.8O3_4—C4_4—H4B_4110.6
C9_1—C10_1—H10B_1110.8C3_4—C4_4—H4B_4110.6
H10A_1—C10_1—H10B_1108.8H4A_4—C4_4—H4B_4108.7
O7_2—Cu2_2—O6_2177.39 (13)O3_4—C5_4—C6_4107.3 (3)
O7_2—Cu2_2—O5_288.53 (12)O3_4—C5_4—H5A_4110.3
O6_2—Cu2_2—O5_288.86 (12)C6_4—C5_4—H5A_4110.3
O7_2—Cu2_2—O2_283.76 (12)O3_4—C5_4—H5B_4110.3
O6_2—Cu2_2—O2_298.32 (12)C6_4—C5_4—H5B_4110.3
O5_2—Cu2_2—O2_2143.97 (10)H5A_4—C5_4—H5B_4108.5
O7_2—Cu2_2—O3_298.07 (12)O4_4—C6_4—C5_4107.3 (3)
O6_2—Cu2_2—O3_284.08 (12)O4_4—C6_4—H6A_4110.3
O5_2—Cu2_2—O3_2143.13 (10)C5_4—C6_4—H6A_4110.3
O2_2—Cu2_2—O3_272.90 (10)O4_4—C6_4—H6B_4110.3
O7_2—Cu2_2—O4_287.46 (12)C5_4—C6_4—H6B_4110.3
O6_2—Cu2_2—O4_291.77 (12)H6A_4—C6_4—H6B_4108.5
O5_2—Cu2_2—O4_271.00 (10)O4_4—C7_4—C8_4107.2 (3)
O2_2—Cu2_2—O4_2143.21 (10)O4_4—C7_4—H7A_4110.3
O3_2—Cu2_2—O4_273.10 (10)C8_4—C7_4—H7A_4110.3
O7_2—Cu2_2—O1_290.84 (13)O4_4—C7_4—H7B_4110.3
O6_2—Cu2_2—O1_288.25 (12)C8_4—C7_4—H7B_4110.3
O5_2—Cu2_2—O1_271.41 (10)H7A_4—C7_4—H7B_4108.5
O2_2—Cu2_2—O1_273.56 (10)O5_4—C8_4—C7_4106.8 (3)
O3_2—Cu2_2—O1_2144.04 (9)O5_4—C8_4—H8A_4110.4
O4_2—Cu2_2—O1_2142.40 (10)C7_4—C8_4—H8A_4110.4
C1_2—O1_2—C10_2113.3 (3)O5_4—C8_4—H8B_4110.4
C1_2—O1_2—Cu2_2109.2 (2)C7_4—C8_4—H8B_4110.4
C10_2—O1_2—Cu2_2108.3 (2)H8A_4—C8_4—H8B_4108.6
C3_2—O2_2—C2_2113.7 (3)O5_4—C9_4—C10_4107.0 (3)
C3_2—O2_2—Cu2_2114.7 (2)O5_4—C9_4—H9A_4110.3
C2_2—O2_2—Cu2_2114.4 (2)C10_4—C9_4—H9A_4110.3
C4_2—O3_2—C5_2114.7 (3)O5_4—C9_4—H9B_4110.3
C4_2—O3_2—Cu2_2113.0 (2)C10_4—C9_4—H9B_4110.3
C5_2—O3_2—Cu2_2111.3 (2)H9A_4—C9_4—H9B_4108.6
C7_2—O4_2—C6_2113.5 (3)O1_4—C10_4—C9_4106.0 (3)
C7_2—O4_2—Cu2_2108.1 (2)O1_4—C10_4—H10A_4110.5
C6_2—O4_2—Cu2_2110.5 (2)C9_4—C10_4—H10A_4110.5
C9_2—O5_2—C8_2116.5 (3)O1_4—C10_4—H10B_4110.5
C9_2—O5_2—Cu2_2121.1 (2)C9_4—C10_4—H10B_4110.5
C8_2—O5_2—Cu2_2122.1 (2)H10A_4—C10_4—H10B_4108.7
Cu2_2—O6_2—H6W1_2124 (3)O7_5—Cu5_5—O6_5177.41 (13)
Cu2_2—O6_2—H6W2_2119 (3)O7_5—Cu5_5—O5_589.34 (11)
H6W1_2—O6_2—H6W2_2111 (3)O6_5—Cu5_5—O5_588.06 (12)
Cu2_2—O7_2—H7W1_2121 (3)O7_5—Cu5_5—O2_581.89 (12)
Cu2_2—O7_2—H7W2_2127 (3)O6_5—Cu5_5—O2_5100.20 (12)
H7W1_2—O7_2—H7W2_2111 (3)O5_5—Cu5_5—O2_5143.72 (10)
O1_2—C1_2—C2_2106.7 (3)O7_5—Cu5_5—O3_597.28 (12)
O1_2—C1_2—H1A_2110.4O6_5—Cu5_5—O3_584.83 (12)
C2_2—C1_2—H1A_2110.4O5_5—Cu5_5—O3_5143.40 (10)
O1_2—C1_2—H1B_2110.4O2_5—Cu5_5—O3_572.85 (10)
C2_2—C1_2—H1B_2110.4O7_5—Cu5_5—O1_590.36 (12)
H1A_2—C1_2—H1B_2108.6O6_5—Cu5_5—O1_588.80 (12)
O2_2—C2_2—C1_2106.1 (3)O5_5—Cu5_5—O1_571.95 (10)
O2_2—C2_2—H2A_2110.5O2_5—Cu5_5—O1_572.97 (10)
C1_2—C2_2—H2A_2110.5O3_5—Cu5_5—O1_5143.45 (9)
O2_2—C2_2—H2B_2110.5O7_5—Cu5_5—O4_587.91 (12)
C1_2—C2_2—H2B_2110.5O6_5—Cu5_5—O4_591.27 (12)
H2A_2—C2_2—H2B_2108.7O5_5—Cu5_5—O4_570.84 (10)
O2_2—C3_2—C4_2105.7 (3)O2_5—Cu5_5—O4_5143.13 (10)
O2_2—C3_2—H3A_2110.6O3_5—Cu5_5—O4_573.47 (10)
C4_2—C3_2—H3A_2110.6O1_5—Cu5_5—O4_5142.77 (10)
O2_2—C3_2—H3B_2110.6C1_5—O1_5—C10_5113.5 (3)
C4_2—C3_2—H3B_2110.6C1_5—O1_5—Cu5_5110.0 (2)
H3A_2—C3_2—H3B_2108.7C10_5—O1_5—Cu5_5107.8 (2)
O3_2—C4_2—C3_2106.6 (3)C2_5—O2_5—C3_5114.7 (3)
O3_2—C4_2—H4A_2110.4C2_5—O2_5—Cu5_5114.0 (2)
C3_2—C4_2—H4A_2110.4C3_5—O2_5—Cu5_5113.6 (2)
O3_2—C4_2—H4B_2110.4C4_5—O3_5—C5_5113.8 (3)
C3_2—C4_2—H4B_2110.4C4_5—O3_5—Cu5_5113.3 (2)
H4A_2—C4_2—H4B_2108.6C5_5—O3_5—Cu5_5111.0 (2)
O3_2—C5_2—C6_2105.7 (3)C6_5—O4_5—C7_5114.4 (3)
O3_2—C5_2—H5A_2110.6C6_5—O4_5—Cu5_5110.1 (2)
C6_2—C5_2—H5A_2110.6C7_5—O4_5—Cu5_5108.0 (2)
O3_2—C5_2—H5B_2110.6C8_5—O5_5—C9_5116.8 (3)
C6_2—C5_2—H5B_2110.6C8_5—O5_5—Cu5_5122.8 (2)
H5A_2—C5_2—H5B_2108.7C9_5—O5_5—Cu5_5119.9 (2)
O4_2—C6_2—C5_2106.9 (3)Cu5_5—O6_5—H6W1_5124 (3)
O4_2—C6_2—H6A_2110.3Cu5_5—O6_5—H6W2_5123 (3)
C5_2—C6_2—H6A_2110.3H6W1_5—O6_5—H6W2_5108 (3)
O4_2—C6_2—H6B_2110.3Cu5_5—O7_5—H7W1_5117 (3)
C5_2—C6_2—H6B_2110.3Cu5_5—O7_5—H7W2_5125 (3)
H6A_2—C6_2—H6B_2108.6H7W1_5—O7_5—H7W2_5110 (3)
O4_2—C7_2—C8_2106.9 (3)O1_5—C1_5—C2_5107.0 (3)
O4_2—C7_2—H7A_2110.3O1_5—C1_5—H1A_5110.3
C8_2—C7_2—H7A_2110.3C2_5—C1_5—H1A_5110.3
O4_2—C7_2—H7B_2110.3O1_5—C1_5—H1B_5110.3
C8_2—C7_2—H7B_2110.3C2_5—C1_5—H1B_5110.3
H7A_2—C7_2—H7B_2108.6H1A_5—C1_5—H1B_5108.6
O5_2—C8_2—C7_2106.7 (3)O2_5—C2_5—C1_5107.1 (3)
O5_2—C8_2—H8A_2110.4O2_5—C2_5—H2A_5110.3
C7_2—C8_2—H8A_2110.4C1_5—C2_5—H2A_5110.3
O5_2—C8_2—H8B_2110.4O2_5—C2_5—H2B_5110.3
C7_2—C8_2—H8B_2110.4C1_5—C2_5—H2B_5110.3
H8A_2—C8_2—H8B_2108.6H2A_5—C2_5—H2B_5108.5
O5_2—C9_2—C10_2106.4 (3)O2_5—C3_5—C4_5105.6 (3)
O5_2—C9_2—H9A_2110.5O2_5—C3_5—H3A_5110.6
C10_2—C9_2—H9A_2110.5C4_5—C3_5—H3A_5110.6
O5_2—C9_2—H9B_2110.5O2_5—C3_5—H3B_5110.6
C10_2—C9_2—H9B_2110.5C4_5—C3_5—H3B_5110.6
H9A_2—C9_2—H9B_2108.6H3A_5—C3_5—H3B_5108.7
O1_2—C10_2—C9_2106.0 (3)O3_5—C4_5—C3_5107.1 (3)
O1_2—C10_2—H10A_2110.5O3_5—C4_5—H4A_5110.3
C9_2—C10_2—H10A_2110.5C3_5—C4_5—H4A_5110.3
O1_2—C10_2—H10B_2110.5O3_5—C4_5—H4B_5110.3
C9_2—C10_2—H10B_2110.5C3_5—C4_5—H4B_5110.3
H10A_2—C10_2—H10B_2108.7H4A_5—C4_5—H4B_5108.5
O7_3—Cu3_3—O6_3177.23 (16)O3_5—C5_5—C6_5106.3 (3)
O7_3—Cu3_3—O5_388.25 (12)O3_5—C5_5—H5A_5110.5
O6_3—Cu3_3—O5_389.00 (12)C6_5—C5_5—H5A_5110.5
O7_3—Cu3_3—O2_382.19 (12)O3_5—C5_5—H5B_5110.5
O6_3—Cu3_3—O2_3100.26 (11)C6_5—C5_5—H5B_5110.5
O5_3—Cu3_3—O2_3143.42 (10)H5A_5—C5_5—H5B_5108.7
O7_3—Cu3_3—O3_397.72 (13)O4_5—C6_5—C5_5107.0 (3)
O6_3—Cu3_3—O3_384.30 (12)O4_5—C6_5—H6A_5110.3
O5_3—Cu3_3—O3_3143.93 (10)C5_5—C6_5—H6A_5110.3
O2_3—Cu3_3—O3_372.58 (9)O4_5—C6_5—H6B_5110.3
O7_3—Cu3_3—O4_388.73 (12)C5_5—C6_5—H6B_5110.3
O6_3—Cu3_3—O4_390.01 (11)H6A_5—C6_5—H6B_5108.6
O5_3—Cu3_3—O4_370.59 (9)O4_5—C7_5—C8_5107.3 (3)
O2_3—Cu3_3—O4_3143.73 (9)O4_5—C7_5—H7A_5110.3
O3_3—Cu3_3—O4_374.00 (9)C8_5—C7_5—H7A_5110.3
O7_3—Cu3_3—O1_391.08 (13)O4_5—C7_5—H7B_5110.3
O6_3—Cu3_3—O1_388.42 (11)C8_5—C7_5—H7B_5110.3
O5_3—Cu3_3—O1_372.11 (9)H7A_5—C7_5—H7B_5108.5
O2_3—Cu3_3—O1_372.86 (9)O5_5—C8_5—C7_5107.0 (3)
O3_3—Cu3_3—O1_3142.70 (9)O5_5—C8_5—H8A_5110.3
O4_3—Cu3_3—O1_3142.68 (9)C7_5—C8_5—H8A_5110.3
C1_3—O1_3—C10_3113.1 (3)O5_5—C8_5—H8B_5110.3
C1_3—O1_3—Cu3_3110.0 (2)C7_5—C8_5—H8B_5110.3
C10_3—O1_3—Cu3_3108.5 (2)H8A_5—C8_5—H8B_5108.6
C2_3—O2_3—C3_3114.1 (3)O5_5—C9_5—C10_5106.9 (3)
C2_3—O2_3—Cu3_3114.4 (2)O5_5—C9_5—H9A_5110.3
C3_3—O2_3—Cu3_3114.6 (2)C10_5—C9_5—H9A_5110.3
C4_3—O3_3—C5_3114.2 (3)O5_5—C9_5—H9B_5110.3
C4_3—O3_3—Cu3_3113.8 (2)C10_5—C9_5—H9B_5110.3
C5_3—O3_3—Cu3_3111.0 (2)H9A_5—C9_5—H9B_5108.6
C7_3—O4_3—C6_3114.4 (3)O1_5—C10_5—C9_5106.0 (3)
C7_3—O4_3—Cu3_3108.1 (2)O1_5—C10_5—H10A_5110.5
C6_3—O4_3—Cu3_3109.4 (2)C9_5—C10_5—H10A_5110.5
C8_3—O5_3—C9_3116.2 (3)O1_5—C10_5—H10B_5110.5
C8_3—O5_3—Cu3_3122.3 (2)C9_5—C10_5—H10B_5110.5
C9_3—O5_3—Cu3_3120.3 (2)H10A_5—C10_5—H10B_5108.7
Cu3_3—O6_3—H6W1_3107 (3)O10_6—N1_6—O8_6121.6 (4)
Cu3_3—O6_3—H6W2_3115 (3)O10_6—N1_6—O9_6120.8 (4)
H6W1_3—O6_3—H6W2_3111 (3)O8_6—N1_6—O9_6117.6 (4)
Cu3_3—O7_3—H7W1_3125 (3)O10_7—N2_7—O8_7121.1 (4)
Cu3_3—O7_3—H7W2_3122 (3)O10_7—N2_7—O9_7120.1 (4)
H7W1_3—O7_3—H7W2_3110 (3)O8_7—N2_7—O9_7118.7 (4)
O1_3—C1_3—C2_3107.2 (3)O10_8—N3_8—O9_8121.2 (4)
O1_3—C1_3—H1A_3110.3O10_8—N3_8—O8_8119.9 (4)
C2_3—C1_3—H1A_3110.3O9_8—N3_8—O8_8118.9 (4)
O1_3—C1_3—H1B_3110.3O10_9—N4_9—O8_9122.5 (4)
C2_3—C1_3—H1B_3110.3O10_9—N4_9—O9_9120.2 (4)
H1A_3—C1_3—H1B_3108.5O8_9—N4_9—O9_9117.3 (4)
O2_3—C2_3—C1_3106.4 (3)O10_10—N5_10—O8_10120.4 (4)
O2_3—C2_3—H2A_3110.4O10_10—N5_10—O9_10119.7 (4)
C1_3—C2_3—H2A_3110.4O8_10—N5_10—O9_10119.8 (4)
O2_3—C2_3—H2B_3110.4O10_11—N6_11—O9_11120.7 (4)
C1_3—C2_3—H2B_3110.4O10_11—N6_11—O8_11120.5 (4)
H2A_3—C2_3—H2B_3108.6O9_11—N6_11—O8_11118.9 (4)
O2_3—C3_3—C4_3106.2 (3)O10_12—N7_12—O8_12121.7 (4)
O2_3—C3_3—H3A_3110.5O10_12—N7_12—O9_12120.2 (4)
C4_3—C3_3—H3A_3110.5O8_12—N7_12—O9_12118.1 (4)
O2_3—C3_3—H3B_3110.5O10_13—N8_13—O8_13121.6 (4)
C4_3—C3_3—H3B_3110.5O10_13—N8_13—O9_13120.2 (4)
H3A_3—C3_3—H3B_3108.7O8_13—N8_13—O9_13118.2 (4)
O3_3—C4_3—C3_3106.9 (3)O10_14—N9_14—O8_14120.7 (4)
O3_3—C4_3—H4A_3110.3O10_14—N9_14—O9_14120.5 (4)
C3_3—C4_3—H4A_3110.3O8_14—N9_14—O9_14118.8 (4)
O3_3—C4_3—H4B_3110.3O10_15—N10_15—O8_15121.2 (4)
C3_3—C4_3—H4B_3110.3O10_15—N10_15—O9_15119.9 (4)
H4A_3—C4_3—H4B_3108.6O8_15—N10_15—O9_15119.0 (4)
O7_1—Cu1_1—O1_1—C1_164.5 (2)O6_3—Cu3_3—O4_3—C6_370.1 (2)
O6_1—Cu1_1—O1_1—C1_1117.5 (2)O5_3—Cu3_3—O4_3—C6_3159.0 (3)
O5_1—Cu1_1—O1_1—C1_1153.9 (2)O2_3—Cu3_3—O4_3—C6_337.5 (3)
O2_1—Cu1_1—O1_1—C1_117.8 (2)O3_3—Cu3_3—O4_3—C6_314.0 (2)
O3_1—Cu1_1—O1_1—C1_137.7 (3)O1_3—Cu3_3—O4_3—C6_3157.5 (2)
O4_1—Cu1_1—O1_1—C1_1150.8 (2)O7_3—Cu3_3—O5_3—C8_397.3 (3)
O7_1—Cu1_1—O1_1—C10_159.3 (2)O6_3—Cu3_3—O5_3—C8_382.3 (3)
O6_1—Cu1_1—O1_1—C10_1118.7 (2)O2_3—Cu3_3—O5_3—C8_3171.7 (2)
O5_1—Cu1_1—O1_1—C10_130.1 (2)O3_3—Cu3_3—O5_3—C8_33.4 (3)
O2_1—Cu1_1—O1_1—C10_1141.6 (2)O4_3—Cu3_3—O5_3—C8_38.0 (2)
O3_1—Cu1_1—O1_1—C10_1161.6 (2)O1_3—Cu3_3—O5_3—C8_3171.0 (3)
O4_1—Cu1_1—O1_1—C10_126.9 (3)O7_3—Cu3_3—O5_3—C9_395.4 (3)
O7_1—Cu1_1—O2_1—C3_1118.7 (3)O6_3—Cu3_3—O5_3—C9_385.0 (3)
O6_1—Cu1_1—O2_1—C3_162.8 (3)O2_3—Cu3_3—O5_3—C9_321.0 (3)
O5_1—Cu1_1—O2_1—C3_1162.4 (2)O3_3—Cu3_3—O5_3—C9_3163.9 (2)
O3_1—Cu1_1—O2_1—C3_118.8 (2)O4_3—Cu3_3—O5_3—C9_3175.3 (3)
O4_1—Cu1_1—O2_1—C3_142.9 (3)O1_3—Cu3_3—O5_3—C9_33.7 (2)
O1_1—Cu1_1—O2_1—C3_1149.0 (3)C10_3—O1_3—C1_3—C2_3168.3 (3)
O7_1—Cu1_1—O2_1—C2_1108.0 (3)Cu3_3—O1_3—C1_3—C2_346.8 (3)
O6_1—Cu1_1—O2_1—C2_170.5 (3)C3_3—O2_3—C2_3—C1_3178.4 (3)
O5_1—Cu1_1—O2_1—C2_129.1 (3)Cu3_3—O2_3—C2_3—C1_343.6 (4)
O3_1—Cu1_1—O2_1—C2_1152.1 (3)O1_3—C1_3—C2_3—O2_359.5 (4)
O4_1—Cu1_1—O2_1—C2_1176.2 (2)C2_3—O2_3—C3_3—C4_3178.4 (3)
O1_1—Cu1_1—O2_1—C2_115.7 (2)Cu3_3—O2_3—C3_3—C4_343.7 (4)
O7_1—Cu1_1—O3_1—C4_165.7 (2)C5_3—O3_3—C4_3—C3_3172.0 (3)
O6_1—Cu1_1—O3_1—C4_1115.4 (2)Cu3_3—O3_3—C4_3—C3_343.1 (4)
O5_1—Cu1_1—O3_1—C4_1164.6 (2)O2_3—C3_3—C4_3—O3_355.2 (4)
O2_1—Cu1_1—O3_1—C4_114.3 (2)C4_3—O3_3—C5_3—C6_3179.4 (3)
O4_1—Cu1_1—O3_1—C4_1151.1 (2)Cu3_3—O3_3—C5_3—C6_349.1 (3)
O1_1—Cu1_1—O3_1—C4_134.3 (3)C7_3—O4_3—C6_3—C5_3165.7 (3)
O7_1—Cu1_1—O3_1—C5_165.3 (3)Cu3_3—O4_3—C6_3—C5_344.2 (3)
O6_1—Cu1_1—O3_1—C5_1113.7 (3)O3_3—C5_3—C6_3—O4_362.5 (4)
O5_1—Cu1_1—O3_1—C5_133.6 (3)C6_3—O4_3—C7_3—C8_3176.1 (3)
O2_1—Cu1_1—O3_1—C5_1145.2 (3)Cu3_3—O4_3—C7_3—C8_353.9 (3)
O4_1—Cu1_1—O3_1—C5_120.2 (2)C9_3—O5_3—C8_3—C7_3149.9 (3)
O1_1—Cu1_1—O3_1—C5_1165.2 (2)Cu3_3—O5_3—C8_3—C7_317.9 (4)
O7_1—Cu1_1—O4_1—C6_1111.7 (3)O4_3—C7_3—C8_3—O5_346.7 (4)
O6_1—Cu1_1—O4_1—C6_170.5 (3)C8_3—O5_3—C9_3—C10_3160.7 (3)
O5_1—Cu1_1—O4_1—C6_1158.1 (3)Cu3_3—O5_3—C9_3—C10_331.3 (4)
O2_1—Cu1_1—O4_1—C6_137.4 (3)C1_3—O1_3—C10_3—C9_3173.2 (3)
O3_1—Cu1_1—O4_1—C6_113.5 (2)Cu3_3—O1_3—C10_3—C9_350.9 (3)
O1_1—Cu1_1—O4_1—C6_1161.3 (2)O5_3—C9_3—C10_3—O1_353.2 (4)
O7_1—Cu1_1—O4_1—C7_1123.2 (2)O7_4—Cu4_4—O1_4—C1_464.4 (2)
O6_1—Cu1_1—O4_1—C7_154.6 (2)O6_4—Cu4_4—O1_4—C1_4116.5 (2)
O5_1—Cu1_1—O4_1—C7_133.0 (2)O5_4—Cu4_4—O1_4—C1_4151.8 (2)
O2_1—Cu1_1—O4_1—C7_1162.5 (2)O2_4—Cu4_4—O1_4—C1_417.7 (2)
O3_1—Cu1_1—O4_1—C7_1138.6 (2)O3_4—Cu4_4—O1_4—C1_441.6 (3)
O1_1—Cu1_1—O4_1—C7_136.2 (3)O4_4—Cu4_4—O1_4—C1_4155.2 (2)
O7_1—Cu1_1—O5_1—C9_190.6 (3)O7_4—Cu4_4—O1_4—C10_460.7 (2)
O6_1—Cu1_1—O5_1—C9_189.1 (3)O6_4—Cu4_4—O1_4—C10_4118.3 (2)
O2_1—Cu1_1—O5_1—C9_113.9 (3)O5_4—Cu4_4—O1_4—C10_426.7 (2)
O3_1—Cu1_1—O5_1—C9_1168.0 (2)O2_4—Cu4_4—O1_4—C10_4142.9 (2)
O4_1—Cu1_1—O5_1—C9_1178.3 (3)O3_4—Cu4_4—O1_4—C10_4166.8 (2)
O1_1—Cu1_1—O5_1—C9_10.4 (3)O4_4—Cu4_4—O1_4—C10_430.0 (3)
O7_1—Cu1_1—O5_1—C8_194.2 (3)O7_4—Cu4_4—O2_4—C2_4109.9 (3)
O6_1—Cu1_1—O5_1—C8_186.1 (3)O6_4—Cu4_4—O2_4—C2_469.2 (3)
O2_1—Cu1_1—O5_1—C8_1170.9 (2)O5_4—Cu4_4—O2_4—C2_432.1 (3)
O3_1—Cu1_1—O5_1—C8_17.2 (3)O3_4—Cu4_4—O2_4—C2_4149.6 (3)
O4_1—Cu1_1—O5_1—C8_16.5 (3)O4_4—Cu4_4—O2_4—C2_4171.9 (2)
O1_1—Cu1_1—O5_1—C8_1175.6 (3)O1_4—Cu4_4—O2_4—C2_415.5 (2)
C10_1—O1_1—C1_1—C2_1167.6 (3)O7_4—Cu4_4—O2_4—C3_4116.9 (3)
Cu1_1—O1_1—C1_1—C2_146.5 (3)O6_4—Cu4_4—O2_4—C3_464.1 (3)
C3_1—O2_1—C2_1—C1_1178.3 (3)O5_4—Cu4_4—O2_4—C3_4165.3 (2)
Cu1_1—O2_1—C2_1—C1_145.2 (4)O3_4—Cu4_4—O2_4—C3_416.3 (2)
O1_1—C1_1—C2_1—O2_160.0 (4)O4_4—Cu4_4—O2_4—C3_438.6 (3)
C2_1—O2_1—C3_1—C4_1179.7 (3)O1_4—Cu4_4—O2_4—C3_4148.7 (3)
Cu1_1—O2_1—C3_1—C4_147.0 (4)O7_4—Cu4_4—O3_4—C4_463.3 (2)
C5_1—O3_1—C4_1—C3_1171.5 (3)O6_4—Cu4_4—O3_4—C4_4117.1 (2)
Cu1_1—O3_1—C4_1—C3_142.9 (3)O5_4—Cu4_4—O3_4—C4_4161.3 (2)
O2_1—C3_1—C4_1—O3_157.4 (4)O2_4—Cu4_4—O3_4—C4_417.0 (2)
C4_1—O3_1—C5_1—C6_1179.7 (3)O4_4—Cu4_4—O3_4—C4_4149.6 (2)
Cu1_1—O3_1—C5_1—C6_150.2 (3)O1_4—Cu4_4—O3_4—C4_440.9 (3)
C7_1—O4_1—C6_1—C5_1164.9 (3)O7_4—Cu4_4—O3_4—C5_468.7 (3)
Cu1_1—O4_1—C6_1—C5_143.5 (3)O6_4—Cu4_4—O3_4—C5_4110.9 (3)
O3_1—C5_1—C6_1—O4_162.7 (4)O5_4—Cu4_4—O3_4—C5_429.3 (3)
C6_1—O4_1—C7_1—C8_1176.5 (3)O2_4—Cu4_4—O3_4—C5_4149.0 (3)
Cu1_1—O4_1—C7_1—C8_154.1 (3)O4_4—Cu4_4—O3_4—C5_417.6 (2)
C9_1—O5_1—C8_1—C7_1155.4 (3)O1_4—Cu4_4—O3_4—C5_4172.8 (2)
Cu1_1—O5_1—C8_1—C7_120.0 (4)O7_4—Cu4_4—O4_4—C7_4121.0 (2)
O4_1—C7_1—C8_1—O5_148.0 (4)O6_4—Cu4_4—O4_4—C7_457.8 (2)
C8_1—O5_1—C9_1—C10_1155.7 (3)O5_4—Cu4_4—O4_4—C7_432.4 (2)
Cu1_1—O5_1—C9_1—C10_128.9 (4)O2_4—Cu4_4—O4_4—C7_4162.5 (2)
C1_1—O1_1—C10_1—C9_1175.4 (3)O3_4—Cu4_4—O4_4—C7_4140.4 (2)
Cu1_1—O1_1—C10_1—C9_153.4 (3)O1_4—Cu4_4—O4_4—C7_429.1 (3)
O5_1—C9_1—C10_1—O1_153.1 (4)O7_4—Cu4_4—O4_4—C6_4114.2 (3)
O7_2—Cu2_2—O1_2—C1_264.1 (2)O6_4—Cu4_4—O4_4—C6_467.1 (3)
O6_2—Cu2_2—O1_2—C1_2118.3 (2)O5_4—Cu4_4—O4_4—C6_4157.3 (3)
O5_2—Cu2_2—O1_2—C1_2152.3 (2)O2_4—Cu4_4—O4_4—C6_437.7 (3)
O2_2—Cu2_2—O1_2—C1_219.1 (2)O3_4—Cu4_4—O4_4—C6_415.5 (2)
O3_2—Cu2_2—O1_2—C1_240.9 (3)O1_4—Cu4_4—O4_4—C6_4154.0 (2)
O4_2—Cu2_2—O1_2—C1_2151.1 (2)O7_4—Cu4_4—O5_4—C9_496.5 (3)
O7_2—Cu2_2—O1_2—C10_259.6 (3)O6_4—Cu4_4—O5_4—C9_483.2 (3)
O6_2—Cu2_2—O1_2—C10_2118.0 (2)O2_4—Cu4_4—O5_4—C9_420.3 (3)
O5_2—Cu2_2—O1_2—C10_228.6 (2)O3_4—Cu4_4—O5_4—C9_4162.4 (2)
O2_2—Cu2_2—O1_2—C10_2142.8 (2)O4_4—Cu4_4—O5_4—C9_4174.2 (3)
O3_2—Cu2_2—O1_2—C10_2164.6 (2)O1_4—Cu4_4—O5_4—C9_43.6 (2)
O4_2—Cu2_2—O1_2—C10_227.3 (3)O7_4—Cu4_4—O5_4—C8_495.0 (3)
O7_2—Cu2_2—O2_2—C3_2118.6 (3)O6_4—Cu4_4—O5_4—C8_485.3 (3)
O6_2—Cu2_2—O2_2—C3_263.0 (3)O2_4—Cu4_4—O5_4—C8_4171.2 (2)
O5_2—Cu2_2—O2_2—C3_2162.6 (2)O3_4—Cu4_4—O5_4—C8_46.1 (3)
O3_2—Cu2_2—O2_2—C3_218.1 (2)O4_4—Cu4_4—O5_4—C8_45.8 (2)
O4_2—Cu2_2—O2_2—C3_241.3 (3)O1_4—Cu4_4—O5_4—C8_4172.1 (3)
O1_2—Cu2_2—O2_2—C3_2148.7 (3)C10_4—O1_4—C1_4—C2_4168.7 (3)
O7_2—Cu2_2—O2_2—C2_2107.4 (3)Cu4_4—O1_4—C1_4—C2_446.0 (3)
O6_2—Cu2_2—O2_2—C2_271.0 (3)C3_4—O2_4—C2_4—C1_4177.5 (3)
O5_2—Cu2_2—O2_2—C2_228.6 (3)Cu4_4—O2_4—C2_4—C1_444.2 (4)
O3_2—Cu2_2—O2_2—C2_2152.1 (3)O1_4—C1_4—C2_4—O2_459.3 (4)
O4_2—Cu2_2—O2_2—C2_2175.3 (2)C2_4—O2_4—C3_4—C4_4178.3 (3)
O1_2—Cu2_2—O2_2—C2_214.7 (2)Cu4_4—O2_4—C3_4—C4_444.6 (4)
O7_2—Cu2_2—O3_2—C4_266.2 (2)C5_4—O3_4—C4_4—C3_4175.5 (3)
O6_2—Cu2_2—O3_2—C4_2115.3 (2)Cu4_4—O3_4—C4_4—C3_445.1 (3)
O5_2—Cu2_2—O3_2—C4_2164.5 (2)O2_4—C3_4—C4_4—O3_457.4 (4)
O2_2—Cu2_2—O3_2—C4_214.7 (2)C4_4—O3_4—C5_4—C6_4178.6 (3)
O4_2—Cu2_2—O3_2—C4_2151.0 (2)Cu4_4—O3_4—C5_4—C6_447.3 (4)
O1_2—Cu2_2—O3_2—C4_236.6 (3)C7_4—O4_4—C6_4—C5_4165.9 (3)
O7_2—Cu2_2—O3_2—C5_264.6 (3)Cu4_4—O4_4—C6_4—C5_444.8 (3)
O6_2—Cu2_2—O3_2—C5_2113.9 (3)O3_4—C5_4—C6_4—O4_461.5 (4)
O5_2—Cu2_2—O3_2—C5_233.8 (3)C6_4—O4_4—C7_4—C8_4175.5 (3)
O2_2—Cu2_2—O3_2—C5_2145.5 (3)Cu4_4—O4_4—C7_4—C8_453.6 (3)
O4_2—Cu2_2—O3_2—C5_220.2 (2)C9_4—O5_4—C8_4—C7_4148.5 (3)
O1_2—Cu2_2—O3_2—C5_2167.3 (2)Cu4_4—O5_4—C8_4—C7_420.4 (4)
O7_2—Cu2_2—O4_2—C7_2121.8 (2)O4_4—C7_4—C8_4—O5_448.1 (4)
O6_2—Cu2_2—O4_2—C7_255.7 (2)C8_4—O5_4—C9_4—C10_4159.5 (3)
O5_2—Cu2_2—O4_2—C7_232.5 (2)Cu4_4—O5_4—C9_4—C10_431.4 (4)
O2_2—Cu2_2—O4_2—C7_2162.1 (2)C1_4—O1_4—C10_4—C9_4173.7 (3)
O3_2—Cu2_2—O4_2—C7_2138.9 (2)Cu4_4—O1_4—C10_4—C9_450.5 (3)
O1_2—Cu2_2—O4_2—C7_233.8 (3)O5_4—C9_4—C10_4—O1_452.7 (4)
O7_2—Cu2_2—O4_2—C6_2113.4 (3)O7_5—Cu5_5—O1_5—C1_563.3 (2)
O6_2—Cu2_2—O4_2—C6_269.1 (3)O6_5—Cu5_5—O1_5—C1_5119.1 (2)
O5_2—Cu2_2—O4_2—C6_2157.3 (3)O5_5—Cu5_5—O1_5—C1_5152.5 (2)
O2_2—Cu2_2—O4_2—C6_237.3 (3)O2_5—Cu5_5—O1_5—C1_518.1 (2)
O3_2—Cu2_2—O4_2—C6_214.2 (2)O3_5—Cu5_5—O1_5—C1_539.5 (3)
O1_2—Cu2_2—O4_2—C6_2158.5 (2)O4_5—Cu5_5—O1_5—C1_5150.3 (2)
O7_2—Cu2_2—O5_2—C9_292.9 (3)O7_5—Cu5_5—O1_5—C10_560.9 (3)
O6_2—Cu2_2—O5_2—C9_287.0 (3)O6_5—Cu5_5—O1_5—C10_5116.6 (3)
O2_2—Cu2_2—O5_2—C9_215.6 (3)O5_5—Cu5_5—O1_5—C10_528.3 (2)
O3_2—Cu2_2—O5_2—C9_2165.5 (2)O2_5—Cu5_5—O1_5—C10_5142.3 (3)
O4_2—Cu2_2—O5_2—C9_2179.3 (3)O3_5—Cu5_5—O1_5—C10_5163.7 (2)
O1_2—Cu2_2—O5_2—C9_21.5 (3)O4_5—Cu5_5—O1_5—C10_526.1 (3)
O7_2—Cu2_2—O5_2—C8_293.5 (3)O7_5—Cu5_5—O2_5—C2_5107.8 (3)
O6_2—Cu2_2—O5_2—C8_286.5 (3)O6_5—Cu5_5—O2_5—C2_570.6 (3)
O2_2—Cu2_2—O5_2—C8_2170.8 (2)O5_5—Cu5_5—O2_5—C2_530.1 (3)
O3_2—Cu2_2—O5_2—C8_28.0 (3)O3_5—Cu5_5—O2_5—C2_5151.9 (3)
O4_2—Cu2_2—O5_2—C8_25.7 (3)O1_5—Cu5_5—O2_5—C2_514.9 (2)
O1_2—Cu2_2—O5_2—C8_2175.1 (3)O4_5—Cu5_5—O2_5—C2_5176.7 (2)
C10_2—O1_2—C1_2—C2_2168.3 (3)O7_5—Cu5_5—O2_5—C3_5118.3 (3)
Cu2_2—O1_2—C1_2—C2_247.5 (3)O6_5—Cu5_5—O2_5—C3_563.3 (3)
C3_2—O2_2—C2_2—C1_2178.5 (3)O5_5—Cu5_5—O2_5—C3_5164.1 (2)
Cu2_2—O2_2—C2_2—C1_244.0 (4)O3_5—Cu5_5—O2_5—C3_518.0 (2)
O1_2—C1_2—C2_2—O2_260.3 (4)O1_5—Cu5_5—O2_5—C3_5148.8 (3)
C2_2—O2_2—C3_2—C4_2179.8 (3)O4_5—Cu5_5—O2_5—C3_542.8 (3)
Cu2_2—O2_2—C3_2—C4_245.8 (4)O7_5—Cu5_5—O3_5—C4_564.5 (2)
C5_2—O3_2—C4_2—C3_2171.7 (3)O6_5—Cu5_5—O3_5—C4_5117.0 (2)
Cu2_2—O3_2—C4_2—C3_242.7 (3)O5_5—Cu5_5—O3_5—C4_5163.3 (2)
O2_2—C3_2—C4_2—O3_256.4 (4)O2_5—Cu5_5—O3_5—C4_514.6 (2)
C4_2—O3_2—C5_2—C6_2180.0 (3)O1_5—Cu5_5—O3_5—C4_536.0 (3)
Cu2_2—O3_2—C5_2—C6_250.2 (3)O4_5—Cu5_5—O3_5—C4_5150.2 (2)
C7_2—O4_2—C6_2—C5_2166.4 (3)O7_5—Cu5_5—O3_5—C5_564.9 (3)
Cu2_2—O4_2—C6_2—C5_244.8 (3)O6_5—Cu5_5—O3_5—C5_5113.6 (3)
O3_2—C5_2—C6_2—O4_262.9 (4)O5_5—Cu5_5—O3_5—C5_533.8 (3)
C6_2—O4_2—C7_2—C8_2176.6 (3)O2_5—Cu5_5—O3_5—C5_5144.1 (3)
Cu2_2—O4_2—C7_2—C8_253.7 (3)O1_5—Cu5_5—O3_5—C5_5165.5 (2)
C9_2—O5_2—C8_2—C7_2153.2 (3)O4_5—Cu5_5—O3_5—C5_520.7 (2)
Cu2_2—O5_2—C8_2—C7_220.6 (4)O7_5—Cu5_5—O4_5—C6_5111.7 (3)
O4_2—C7_2—C8_2—O5_248.2 (4)O6_5—Cu5_5—O4_5—C6_570.7 (3)
C8_2—O5_2—C9_2—C10_2156.4 (3)O5_5—Cu5_5—O4_5—C6_5158.3 (3)
Cu2_2—O5_2—C9_2—C10_229.7 (4)O2_5—Cu5_5—O4_5—C6_538.2 (3)
C1_2—O1_2—C10_2—C9_2173.9 (3)O3_5—Cu5_5—O4_5—C6_513.5 (2)
Cu2_2—O1_2—C10_2—C9_252.6 (3)O1_5—Cu5_5—O4_5—C6_5160.4 (2)
O5_2—C9_2—C10_2—O1_253.0 (4)O7_5—Cu5_5—O4_5—C7_5122.8 (2)
O7_3—Cu3_3—O1_3—C1_363.0 (2)O6_5—Cu5_5—O4_5—C7_554.8 (2)
O6_3—Cu3_3—O1_3—C1_3119.8 (2)O5_5—Cu5_5—O4_5—C7_532.7 (2)
O5_3—Cu3_3—O1_3—C1_3150.8 (2)O2_5—Cu5_5—O4_5—C7_5163.7 (2)
O2_3—Cu3_3—O1_3—C1_318.5 (2)O3_5—Cu5_5—O4_5—C7_5139.0 (2)
O3_3—Cu3_3—O1_3—C1_341.3 (3)O1_5—Cu5_5—O4_5—C7_534.9 (3)
O4_3—Cu3_3—O1_3—C1_3152.3 (2)O7_5—Cu5_5—O5_5—C8_595.2 (3)
O7_3—Cu3_3—O1_3—C10_361.2 (2)O6_5—Cu5_5—O5_5—C8_584.8 (3)
O6_3—Cu3_3—O1_3—C10_3116.0 (2)O2_5—Cu5_5—O5_5—C8_5170.5 (2)
O5_3—Cu3_3—O1_3—C10_326.6 (2)O3_5—Cu5_5—O5_5—C8_56.1 (3)
O2_3—Cu3_3—O1_3—C10_3142.7 (2)O1_5—Cu5_5—O5_5—C8_5174.2 (3)
O3_3—Cu3_3—O1_3—C10_3165.5 (2)O4_5—Cu5_5—O5_5—C8_57.2 (3)
O4_3—Cu3_3—O1_3—C10_328.1 (3)O7_5—Cu5_5—O5_5—C9_592.7 (3)
O7_3—Cu3_3—O2_3—C2_3108.3 (3)O6_5—Cu5_5—O5_5—C9_587.2 (3)
O6_3—Cu3_3—O2_3—C2_370.4 (3)O2_5—Cu5_5—O5_5—C9_517.4 (3)
O5_3—Cu3_3—O2_3—C2_332.0 (3)O3_5—Cu5_5—O5_5—C9_5165.9 (2)
O3_3—Cu3_3—O2_3—C2_3151.0 (3)O1_5—Cu5_5—O5_5—C9_52.1 (3)
O4_3—Cu3_3—O2_3—C2_3174.7 (2)O4_5—Cu5_5—O5_5—C9_5179.3 (3)
O1_3—Cu3_3—O2_3—C2_314.7 (2)C10_5—O1_5—C1_5—C2_5167.1 (3)
O7_3—Cu3_3—O2_3—C3_3117.1 (3)Cu5_5—O1_5—C1_5—C2_546.2 (3)
O6_3—Cu3_3—O2_3—C3_364.2 (3)C3_5—O2_5—C2_5—C1_5177.4 (3)
O5_3—Cu3_3—O2_3—C3_3166.6 (2)Cu5_5—O2_5—C2_5—C1_544.0 (4)
O3_3—Cu3_3—O2_3—C3_316.4 (2)O1_5—C1_5—C2_5—O2_559.6 (4)
O4_3—Cu3_3—O2_3—C3_340.1 (3)C2_5—O2_5—C3_5—C4_5179.3 (3)
O1_3—Cu3_3—O2_3—C3_3149.3 (3)Cu5_5—O2_5—C3_5—C4_545.8 (3)
O7_3—Cu3_3—O3_3—C4_363.6 (2)C5_5—O3_5—C4_5—C3_5171.3 (3)
O6_3—Cu3_3—O3_3—C4_3118.3 (2)Cu5_5—O3_5—C4_5—C3_543.3 (4)
O5_3—Cu3_3—O3_3—C4_3161.3 (2)O2_5—C3_5—C4_5—O3_557.0 (4)
O2_3—Cu3_3—O3_3—C4_315.6 (2)C4_5—O3_5—C5_5—C6_5179.7 (3)
O4_3—Cu3_3—O3_3—C4_3150.1 (2)Cu5_5—O3_5—C5_5—C6_550.5 (3)
O1_3—Cu3_3—O3_3—C4_338.4 (3)C7_5—O4_5—C6_5—C5_5165.5 (3)
O7_3—Cu3_3—O3_3—C5_366.9 (2)Cu5_5—O4_5—C6_5—C5_543.7 (4)
O6_3—Cu3_3—O3_3—C5_3111.2 (2)O3_5—C5_5—C6_5—O4_562.8 (4)
O5_3—Cu3_3—O3_3—C5_330.8 (3)C6_5—O4_5—C7_5—C8_5175.7 (3)
O2_3—Cu3_3—O3_3—C5_3146.1 (2)Cu5_5—O4_5—C7_5—C8_552.8 (3)
O4_3—Cu3_3—O3_3—C5_319.5 (2)C9_5—O5_5—C8_5—C7_5154.0 (3)
O1_3—Cu3_3—O3_3—C5_3169.0 (2)Cu5_5—O5_5—C8_5—C7_518.3 (4)
O7_3—Cu3_3—O4_3—C7_3122.4 (2)O4_5—C7_5—C8_5—O5_546.4 (4)
O6_3—Cu3_3—O4_3—C7_355.2 (2)C8_5—O5_5—C9_5—C10_5156.6 (3)
O5_3—Cu3_3—O4_3—C7_333.8 (2)Cu5_5—O5_5—C9_5—C10_530.9 (4)
O2_3—Cu3_3—O4_3—C7_3162.7 (2)C1_5—O1_5—C10_5—C9_5174.8 (3)
O3_3—Cu3_3—O4_3—C7_3139.2 (2)Cu5_5—O1_5—C10_5—C9_552.7 (3)
O1_3—Cu3_3—O4_3—C7_332.2 (3)O5_5—C9_5—C10_5—O1_554.3 (4)
O7_3—Cu3_3—O4_3—C6_3112.4 (2)
(k02168) diaqua(15-crown-5)zinc(II) nitrate top
Crystal data top
(C10H24O7Zn2+)·2(NO3)F(000) = 2784
Mr = 445.68Dx = 1.653 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 14.721 (3) ÅCell parameters from 12798 reflections
b = 14.077 (3) Åθ = 1.0–27.5°
c = 26.111 (5) ŵ = 1.44 mm1
β = 96.83 (3)°T = 294 K
V = 5372.4 (18) Å3Block, colourless
Z = 120.30 × 0.20 × 0.10 mm
Data collection top
Nonius KappaCCD
diffractometer
9469 independent reflections
Radiation source: fine-focus sealed tube4071 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.047
Detector resolution: 18 pixels mm-1θmax = 25.0°, θmin = 1.4°
ω scans at fixed χ = 55°h = 1717
Absorption correction: multi-scan
SCALEPACK (Otwinowski & Minor, 1997)
k = 1616
Tmin = 0.672, Tmax = 0.869l = 3130
18511 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.040Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.107H atoms treated by a mixture of independent and constrained refinement
S = 0.91 w = 1/[σ2(Fo2) + (0.044P)2]
where P = (Fo2 + 2Fc2)/3
9469 reflections(Δ/σ)max = 0.002
740 parametersΔρmax = 0.33 e Å3
18 restraintsΔρmin = 0.54 e Å3
Crystal data top
(C10H24O7Zn2+)·2(NO3)V = 5372.4 (18) Å3
Mr = 445.68Z = 12
Monoclinic, P21/cMo Kα radiation
a = 14.721 (3) ŵ = 1.44 mm1
b = 14.077 (3) ÅT = 294 K
c = 26.111 (5) Å0.30 × 0.20 × 0.10 mm
β = 96.83 (3)°
Data collection top
Nonius KappaCCD
diffractometer
9469 independent reflections
Absorption correction: multi-scan
SCALEPACK (Otwinowski & Minor, 1997)
4071 reflections with I > 2σ(I)
Tmin = 0.672, Tmax = 0.869Rint = 0.047
18511 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.04018 restraints
wR(F2) = 0.107H atoms treated by a mixture of independent and constrained refinement
S = 0.91Δρmax = 0.33 e Å3
9469 reflectionsΔρmin = 0.54 e Å3
740 parameters
Special details top

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

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Zn1_10.25639 (2)0.50024 (3)0.008039 (14)0.03394 (15)
O1_10.37862 (15)0.53106 (17)0.03517 (9)0.0400 (7)
O2_10.34282 (17)0.60352 (18)0.05484 (9)0.0433 (7)
O3_10.20413 (17)0.50920 (19)0.08430 (9)0.0451 (7)
O4_10.11798 (17)0.4266 (2)0.00054 (10)0.0550 (8)
O5_10.23381 (16)0.43403 (17)0.06645 (8)0.0432 (7)
O6_10.3207 (2)0.3824 (2)0.03582 (10)0.0549 (9)
H6W1_10.340 (3)0.344 (3)0.0182 (12)0.082*
H6W2_10.338 (3)0.369 (3)0.0634 (8)0.082*
O7_10.1932 (2)0.6164 (2)0.02193 (11)0.0566 (9)
H7W1_10.177 (3)0.660 (2)0.0082 (13)0.085*
H7W2_10.168 (3)0.618 (3)0.0505 (9)0.085*
C1_10.4239 (3)0.6167 (3)0.01702 (14)0.0534 (12)
H1A_10.38820.67170.02950.064*
H1B_10.48360.62080.02910.064*
C2_10.4336 (2)0.6133 (3)0.04065 (14)0.0539 (12)
H2A_10.47130.55970.05330.065*
H2B_10.46190.67110.05510.065*
C3_10.3375 (3)0.5973 (3)0.10889 (13)0.0472 (11)
H3A_10.36390.65340.12640.057*
H3B_10.37000.54170.12330.057*
C4_10.2381 (3)0.5902 (3)0.11446 (13)0.0479 (12)
H4A_10.22920.58140.15040.057*
H4B_10.20630.64750.10180.057*
C5_10.1071 (3)0.4961 (3)0.08094 (15)0.0662 (14)
H5A_10.07530.55110.06520.079*
H5B_10.08840.48670.11500.079*
C6_10.0865 (3)0.4101 (3)0.04838 (15)0.0687 (14)
H6A_10.11710.35510.06480.082*
H6B_10.02120.39800.04390.082*
C7_10.1174 (3)0.3474 (3)0.03417 (16)0.0615 (14)
H7A_10.05520.32480.04300.074*
H7B_10.15350.29610.01730.074*
C8_10.1564 (3)0.3771 (3)0.08153 (15)0.0571 (13)
H8A_10.17380.32180.10020.069*
H8B_10.11140.41290.10390.069*
C9_10.3018 (3)0.4384 (3)0.10109 (13)0.0466 (12)
H9A_10.27360.43730.13660.056*
H9B_10.34350.38510.09560.056*
C10_10.3518 (3)0.5302 (3)0.08952 (13)0.0480 (12)
H10A_10.40510.53370.10800.058*
H10B_10.31220.58370.09960.058*
Zn2_20.24799 (3)0.49900 (4)0.329601 (15)0.03359 (13)
O1_20.12221 (15)0.47414 (18)0.37033 (8)0.0428 (7)
O2_20.15960 (16)0.39856 (18)0.28151 (9)0.0429 (7)
O3_20.30214 (17)0.48850 (18)0.25383 (9)0.0438 (7)
O4_20.38795 (16)0.56802 (18)0.33992 (9)0.0484 (7)
O5_20.27042 (17)0.56333 (18)0.40443 (9)0.0461 (7)
O6_20.1899 (2)0.6199 (2)0.30172 (10)0.0525 (9)
H6W1_20.180 (3)0.662 (2)0.3192 (12)0.079*
H6W2_20.162 (3)0.630 (3)0.2754 (9)0.079*
O7_20.3064 (2)0.3798 (2)0.35995 (10)0.0517 (9)
H7W1_20.341 (2)0.382 (3)0.3853 (11)0.078*
H7W2_20.320 (3)0.335 (2)0.3449 (13)0.078*
C1_20.0741 (3)0.3900 (3)0.35154 (15)0.0587 (13)
H1A_20.01330.38890.36250.070*
H1B_20.10680.33370.36490.070*
C2_20.0678 (3)0.3922 (3)0.29415 (14)0.0568 (12)
H2A_20.03860.33500.27960.068*
H2B_20.03240.44670.28060.068*
C3_20.1685 (3)0.4025 (3)0.22763 (13)0.0512 (12)
H3A_20.13720.45800.21210.061*
H3B_20.14230.34620.21030.061*
C4_20.2690 (3)0.4082 (3)0.22342 (14)0.0470 (11)
H4A_20.29960.35060.23650.056*
H4B_20.27960.41680.18780.056*
C5_20.3994 (3)0.4998 (3)0.25869 (14)0.0580 (12)
H5A_20.41970.50830.22500.070*
H5B_20.42930.44410.27480.070*
C6_20.4219 (3)0.5859 (3)0.29149 (15)0.0621 (13)
H6A_20.48750.59610.29670.075*
H6B_20.39300.64180.27510.075*
C7_20.3890 (3)0.6494 (3)0.37258 (14)0.0552 (12)
H7A_20.35270.70020.35540.066*
H7B_20.45110.67210.38130.066*
C8_20.3493 (3)0.6189 (3)0.42021 (15)0.0534 (12)
H8A_20.39370.58170.44220.064*
H8B_20.33290.67400.43940.064*
C9_20.2000 (3)0.5627 (3)0.43743 (13)0.0477 (12)
H9A_20.16130.61830.43130.057*
H9B_20.22620.56260.47330.057*
C10_20.1458 (3)0.4742 (3)0.42501 (13)0.0499 (12)
H10A_20.18200.41850.43580.060*
H10B_20.09110.47410.44240.060*
Zn3_30.24668 (3)0.50009 (4)0.662990 (15)0.03384 (13)
O1_30.12502 (15)0.46772 (17)0.70618 (9)0.0400 (7)
O2_30.16325 (17)0.39291 (17)0.61753 (9)0.0443 (7)
O3_30.29734 (16)0.49300 (19)0.58657 (8)0.0437 (7)
O4_30.38113 (16)0.58110 (19)0.66953 (10)0.0515 (8)
O5_30.26854 (17)0.56726 (17)0.73712 (9)0.0457 (7)
O6_30.1788 (2)0.6146 (2)0.63397 (10)0.0539 (9)
H6W1_30.159 (3)0.652 (3)0.6513 (12)0.081*
H6W2_30.161 (3)0.627 (3)0.6062 (8)0.081*
O7_30.3164 (2)0.3880 (2)0.69295 (10)0.0547 (9)
H7W1_30.322 (3)0.339 (2)0.6801 (14)0.082*
H7W2_30.346 (3)0.385 (3)0.7197 (10)0.082*
C1_30.0811 (3)0.3800 (3)0.68894 (14)0.0577 (13)
H1A_30.02140.37520.70090.069*
H1B_30.11790.32610.70210.069*
C2_30.0719 (3)0.3816 (3)0.63100 (15)0.0618 (13)
H2A_30.04510.32280.61700.074*
H2B_30.03340.43410.61770.074*
C3_30.1693 (3)0.3974 (3)0.56317 (14)0.0528 (12)
H3A_30.13420.45060.54780.063*
H3B_30.14590.33940.54640.063*
C4_30.2684 (3)0.4095 (3)0.55773 (13)0.0495 (12)
H4A_30.30300.35450.57140.059*
H4B_30.27720.41720.52170.059*
C5_30.3919 (3)0.5154 (3)0.58773 (15)0.0615 (13)
H5A_30.40700.52680.55310.074*
H5B_30.42930.46340.60280.074*
C6_30.4079 (3)0.6024 (3)0.61974 (15)0.0671 (14)
H6A_30.47210.62000.62290.081*
H6B_30.37200.65480.60400.081*
C7_30.3784 (3)0.6606 (3)0.70279 (15)0.0610 (13)
H7A_30.33750.70870.68650.073*
H7B_30.43890.68810.71020.073*
C8_30.3451 (3)0.6272 (3)0.75123 (14)0.0542 (12)
H8A_30.39300.59240.77200.065*
H8B_30.32740.68090.77110.065*
C9_30.1995 (3)0.5638 (3)0.77106 (13)0.0431 (11)
H9A_30.15750.61670.76440.052*
H9B_30.22690.56710.80670.052*
C10_30.1505 (3)0.4719 (3)0.76089 (12)0.0464 (11)
H10A_30.19020.41910.77230.056*
H10B_30.09670.46950.77900.056*
N1_40.0998 (3)0.6804 (3)0.14263 (13)0.0446 (10)
O8_40.0938 (2)0.6068 (2)0.11711 (11)0.0643 (9)
O9_40.1691 (2)0.7310 (2)0.13169 (11)0.0751 (11)
O10_40.0428 (2)0.7026 (2)0.17813 (12)0.0864 (12)
N2_50.0822 (3)0.6868 (3)0.18384 (14)0.0448 (10)
O8_50.0677 (2)0.6160 (2)0.20891 (13)0.0814 (11)
O9_50.1461 (2)0.7387 (2)0.20027 (11)0.0796 (11)
O10_50.0379 (2)0.7038 (2)0.14229 (12)0.0854 (12)
N3_60.0865 (3)0.6853 (3)0.51585 (13)0.0468 (10)
O8_60.0592 (2)0.6142 (2)0.53519 (13)0.0934 (13)
O9_60.1610 (2)0.7196 (2)0.53458 (11)0.0776 (11)
O10_60.0445 (2)0.7232 (2)0.47798 (12)0.0774 (11)
N4_70.4217 (3)0.3129 (3)0.15481 (13)0.0437 (10)
O8_70.4484 (2)0.3820 (2)0.13277 (13)0.0940 (13)
O9_70.3503 (2)0.2723 (2)0.13543 (10)0.0732 (11)
O10_70.4605 (2)0.2831 (2)0.19575 (11)0.0704 (10)
N5_80.4087 (3)0.3186 (3)0.47942 (13)0.0431 (10)
O8_80.4152 (2)0.3896 (2)0.45245 (11)0.0652 (10)
O9_80.3444 (2)0.2619 (2)0.46782 (10)0.0674 (10)
O10_80.4619 (2)0.3030 (2)0.51853 (12)0.0800 (11)
N6_90.4010 (3)0.3199 (3)0.81318 (13)0.0438 (10)
O8_90.4164 (2)0.3926 (2)0.78925 (11)0.0698 (10)
O9_90.3242 (2)0.2813 (2)0.80245 (10)0.0610 (9)
O10_90.4553 (2)0.2878 (2)0.84787 (11)0.0736 (10)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn1_10.0349 (3)0.0345 (4)0.0326 (2)0.0023 (3)0.0045 (2)0.0022 (3)
O1_10.0395 (16)0.0445 (19)0.0366 (14)0.0069 (14)0.0064 (12)0.0028 (13)
O2_10.0376 (17)0.050 (2)0.0417 (17)0.0009 (15)0.0034 (13)0.0061 (14)
O3_10.0442 (18)0.050 (2)0.0431 (14)0.0012 (17)0.0135 (13)0.0104 (15)
O4_10.0541 (19)0.061 (2)0.0530 (18)0.0202 (16)0.0193 (15)0.0135 (16)
O5_10.0436 (17)0.0460 (19)0.0400 (16)0.0084 (15)0.0060 (13)0.0105 (14)
O6_10.082 (2)0.044 (2)0.0373 (16)0.0194 (18)0.0030 (18)0.0024 (15)
O7_10.072 (2)0.047 (2)0.0478 (18)0.0230 (18)0.0087 (17)0.0015 (16)
C1_10.051 (3)0.052 (3)0.060 (3)0.015 (3)0.018 (2)0.012 (2)
C2_10.038 (3)0.057 (3)0.065 (3)0.016 (2)0.002 (2)0.017 (2)
C3_10.057 (3)0.044 (3)0.039 (2)0.000 (2)0.001 (2)0.012 (2)
C4_10.068 (3)0.046 (3)0.031 (2)0.004 (3)0.009 (2)0.009 (2)
C5_10.055 (3)0.096 (4)0.054 (3)0.014 (3)0.029 (2)0.017 (3)
C6_10.065 (3)0.087 (4)0.060 (3)0.030 (3)0.034 (3)0.007 (3)
C7_10.062 (3)0.057 (4)0.066 (3)0.028 (3)0.008 (3)0.008 (3)
C8_10.062 (3)0.057 (3)0.052 (3)0.017 (3)0.001 (3)0.019 (3)
C9_10.053 (3)0.058 (3)0.029 (2)0.007 (3)0.005 (2)0.003 (2)
C10_10.050 (3)0.059 (3)0.036 (2)0.004 (3)0.012 (2)0.010 (2)
Zn2_20.0345 (2)0.0325 (3)0.0342 (2)0.0012 (2)0.00574 (18)0.0021 (2)
O1_20.0425 (16)0.0494 (19)0.0371 (15)0.0075 (14)0.0072 (12)0.0011 (13)
O2_20.0417 (17)0.0480 (19)0.0396 (16)0.0017 (15)0.0079 (13)0.0026 (14)
O3_20.0418 (17)0.0435 (19)0.0478 (15)0.0015 (15)0.0124 (13)0.0075 (14)
O4_20.0484 (17)0.053 (2)0.0452 (16)0.0096 (15)0.0125 (14)0.0064 (14)
O5_20.0424 (16)0.0523 (19)0.0451 (16)0.0114 (15)0.0112 (13)0.0159 (14)
O6_20.077 (2)0.041 (2)0.0379 (17)0.0180 (18)0.0004 (17)0.0014 (14)
O7_20.062 (2)0.045 (2)0.0445 (18)0.0207 (18)0.0063 (16)0.0057 (15)
C1_20.046 (3)0.066 (3)0.065 (3)0.016 (3)0.012 (2)0.004 (3)
C2_20.043 (3)0.068 (3)0.059 (3)0.015 (2)0.006 (2)0.013 (2)
C3_20.071 (3)0.042 (3)0.039 (2)0.004 (2)0.001 (2)0.012 (2)
C4_20.058 (3)0.045 (3)0.040 (2)0.009 (2)0.014 (2)0.003 (2)
C5_20.050 (3)0.076 (4)0.052 (3)0.004 (3)0.022 (2)0.004 (3)
C6_20.052 (3)0.075 (4)0.062 (3)0.018 (3)0.018 (2)0.005 (3)
C7_20.059 (3)0.048 (3)0.058 (3)0.019 (3)0.008 (2)0.008 (2)
C8_20.055 (3)0.052 (3)0.052 (3)0.009 (3)0.002 (2)0.016 (2)
C9_20.055 (3)0.054 (3)0.036 (2)0.013 (3)0.015 (2)0.002 (2)
C10_20.051 (3)0.063 (3)0.038 (2)0.012 (3)0.012 (2)0.003 (2)
Zn3_30.0339 (2)0.0348 (3)0.0330 (2)0.0019 (2)0.00496 (18)0.0022 (2)
O1_30.0379 (16)0.0427 (18)0.0402 (15)0.0056 (14)0.0077 (12)0.0036 (13)
O2_30.0459 (17)0.0494 (19)0.0381 (16)0.0029 (15)0.0065 (13)0.0084 (14)
O3_30.0423 (17)0.0486 (19)0.0417 (14)0.0037 (16)0.0114 (12)0.0061 (15)
O4_30.0474 (17)0.064 (2)0.0449 (17)0.0152 (15)0.0106 (14)0.0079 (15)
O5_30.0442 (17)0.0528 (19)0.0420 (16)0.0106 (15)0.0125 (13)0.0139 (14)
O6_30.068 (2)0.055 (2)0.0384 (16)0.0270 (17)0.0046 (17)0.0006 (16)
O7_30.067 (2)0.053 (2)0.0413 (17)0.0220 (19)0.0059 (16)0.0028 (15)
C1_30.056 (3)0.056 (3)0.065 (3)0.025 (3)0.024 (2)0.017 (2)
C2_30.049 (3)0.075 (4)0.064 (3)0.019 (3)0.013 (2)0.022 (3)
C3_30.067 (3)0.048 (3)0.041 (3)0.003 (3)0.004 (2)0.019 (2)
C4_30.059 (3)0.056 (3)0.033 (2)0.014 (3)0.003 (2)0.001 (2)
C5_30.047 (3)0.092 (4)0.049 (3)0.016 (3)0.022 (2)0.008 (3)
C6_30.066 (3)0.082 (4)0.056 (3)0.028 (3)0.019 (2)0.009 (3)
C7_30.062 (3)0.061 (3)0.061 (3)0.023 (3)0.010 (2)0.010 (3)
C8_30.056 (3)0.057 (3)0.049 (3)0.017 (3)0.003 (2)0.014 (2)
C9_30.053 (3)0.048 (3)0.029 (2)0.007 (2)0.008 (2)0.002 (2)
C10_30.046 (3)0.059 (3)0.035 (2)0.001 (2)0.0108 (19)0.002 (2)
N1_40.052 (3)0.047 (3)0.035 (2)0.008 (2)0.009 (2)0.004 (2)
O8_40.080 (2)0.051 (2)0.061 (2)0.0170 (19)0.0025 (17)0.0153 (17)
O9_40.098 (3)0.063 (2)0.063 (2)0.033 (2)0.0045 (19)0.0025 (17)
O10_40.082 (2)0.100 (3)0.071 (2)0.036 (2)0.017 (2)0.010 (2)
N2_50.054 (3)0.036 (3)0.047 (2)0.004 (2)0.015 (2)0.002 (2)
O8_50.101 (3)0.051 (2)0.097 (3)0.013 (2)0.032 (2)0.017 (2)
O9_50.090 (3)0.085 (3)0.063 (2)0.041 (2)0.0059 (19)0.0125 (18)
O10_50.088 (3)0.093 (3)0.068 (2)0.022 (2)0.019 (2)0.005 (2)
N3_60.065 (3)0.036 (3)0.041 (2)0.005 (2)0.013 (2)0.004 (2)
O8_60.114 (3)0.060 (3)0.113 (3)0.019 (2)0.040 (2)0.026 (2)
O9_60.081 (2)0.089 (3)0.059 (2)0.023 (2)0.0111 (18)0.0110 (19)
O10_60.069 (2)0.089 (3)0.072 (2)0.014 (2)0.0021 (18)0.0186 (19)
N4_70.047 (3)0.041 (3)0.043 (2)0.002 (2)0.008 (2)0.007 (2)
O8_70.122 (3)0.057 (3)0.111 (3)0.020 (2)0.049 (2)0.021 (2)
O9_70.081 (2)0.081 (3)0.054 (2)0.017 (2)0.0087 (18)0.0126 (18)
O10_70.070 (2)0.076 (2)0.060 (2)0.0118 (18)0.0146 (17)0.0106 (18)
N5_80.050 (3)0.036 (3)0.045 (2)0.001 (2)0.009 (2)0.008 (2)
O8_80.078 (2)0.054 (2)0.062 (2)0.0254 (19)0.0045 (17)0.0181 (17)
O9_80.088 (2)0.057 (2)0.0551 (19)0.029 (2)0.0004 (17)0.0001 (17)
O10_80.078 (2)0.080 (3)0.074 (2)0.016 (2)0.0255 (19)0.0056 (19)
N6_90.046 (3)0.046 (3)0.040 (2)0.003 (2)0.010 (2)0.007 (2)
O8_90.083 (2)0.060 (2)0.067 (2)0.023 (2)0.0121 (18)0.0127 (18)
O9_90.065 (2)0.053 (2)0.0609 (19)0.0095 (18)0.0082 (16)0.0072 (16)
O10_90.060 (2)0.091 (3)0.066 (2)0.015 (2)0.0085 (18)0.0084 (19)
Geometric parameters (Å, º) top
Zn1_1—O7_11.995 (3)C5_2—H5A_20.9700
Zn1_1—O6_12.003 (3)C5_2—H5B_20.9700
Zn1_1—O5_12.147 (2)C6_2—H6A_20.9700
Zn1_1—O2_12.204 (2)C6_2—H6B_20.9700
Zn1_1—O3_12.222 (2)C7_2—C8_21.499 (5)
Zn1_1—O4_12.273 (3)C7_2—H7A_20.9700
Zn1_1—O1_12.276 (2)C7_2—H7B_20.9700
O1_1—C10_11.427 (4)C8_2—H8A_20.9700
O1_1—C1_11.431 (4)C8_2—H8B_20.9700
O2_1—C3_11.425 (4)C9_2—C10_21.494 (5)
O2_1—C2_11.436 (4)C9_2—H9A_20.9700
O3_1—C5_11.432 (4)C9_2—H9B_20.9700
O3_1—C4_11.441 (4)C10_2—H10A_20.9700
O4_1—C7_11.419 (4)C10_2—H10B_20.9700
O4_1—C6_11.428 (4)Zn3_3—O7_31.991 (3)
O5_1—C8_11.410 (4)Zn3_3—O6_31.998 (3)
O5_1—C9_11.428 (4)Zn3_3—O5_32.144 (2)
O6_1—H6W1_10.78 (2)Zn3_3—O2_32.202 (2)
O6_1—H6W2_10.76 (2)Zn3_3—O3_32.214 (2)
O7_1—H7W1_10.76 (2)Zn3_3—O4_32.273 (3)
O7_1—H7W2_10.79 (2)Zn3_3—O1_32.273 (2)
C1_1—C2_11.496 (5)O1_3—C10_31.434 (3)
C1_1—H1A_10.9700O1_3—C1_31.441 (4)
C1_1—H1B_10.9700O2_3—C3_31.434 (4)
C2_1—H2A_10.9700O2_3—C2_31.439 (4)
C2_1—H2B_10.9700O3_3—C5_31.423 (4)
C3_1—C4_11.491 (5)O3_3—C4_31.434 (4)
C3_1—H3A_10.9700O4_3—C7_31.420 (4)
C3_1—H3B_10.9700O4_3—C6_31.434 (4)
C4_1—H4A_10.9700O5_3—C8_31.421 (4)
C4_1—H4B_10.9700O5_3—C9_31.426 (4)
C5_1—C6_11.490 (5)O6_3—H6W1_30.77 (2)
C5_1—H5A_10.9700O6_3—H6W2_30.76 (2)
C5_1—H5B_10.9700O7_3—H7W1_30.77 (2)
C6_1—H6A_10.9700O7_3—H7W2_30.78 (2)
C6_1—H6B_10.9700C1_3—C2_31.503 (5)
C7_1—C8_11.484 (5)C1_3—H1A_30.9700
C7_1—H7A_10.9700C1_3—H1B_30.9700
C7_1—H7B_10.9700C2_3—H2A_30.9700
C8_1—H8A_10.9700C2_3—H2B_30.9700
C8_1—H8B_10.9700C3_3—C4_31.493 (5)
C9_1—C10_11.499 (5)C3_3—H3A_30.9700
C9_1—H9A_10.9700C3_3—H3B_30.9700
C9_1—H9B_10.9700C4_3—H4A_30.9700
C10_1—H10A_10.9700C4_3—H4B_30.9700
C10_1—H10B_10.9700C5_3—C6_31.486 (5)
Zn2_2—O6_22.003 (3)C5_3—H5A_30.9700
Zn2_2—O7_22.005 (3)C5_3—H5B_30.9700
Zn2_2—O5_22.143 (2)C6_3—H6A_30.9700
Zn2_2—O2_22.209 (2)C6_3—H6B_30.9700
Zn2_2—O3_22.224 (2)C7_3—C8_31.486 (5)
Zn2_2—O4_22.265 (2)C7_3—H7A_30.9700
Zn2_2—O1_22.269 (2)C7_3—H7B_30.9700
O1_2—C10_21.429 (4)C8_3—H8A_30.9700
O1_2—C1_21.437 (4)C8_3—H8B_30.9700
O2_2—C3_21.429 (4)C9_3—C10_31.490 (5)
O2_2—C2_21.431 (4)C9_3—H9A_30.9700
O3_2—C5_21.430 (4)C9_3—H9B_30.9700
O3_2—C4_21.433 (4)C10_3—H10A_30.9700
O4_2—C7_21.427 (4)C10_3—H10B_30.9700
O4_2—C6_21.436 (4)N1_4—O10_41.215 (4)
O5_2—C8_21.420 (4)N1_4—O8_41.240 (4)
O5_2—C9_21.425 (4)N1_4—O9_41.249 (4)
O6_2—H6W1_20.77 (2)N2_5—O10_51.221 (4)
O6_2—H6W2_20.77 (2)N2_5—O8_51.225 (4)
O7_2—H7W1_20.79 (2)N2_5—O9_51.228 (4)
O7_2—H7W2_20.78 (2)N3_6—O8_61.211 (4)
C1_2—C2_21.491 (5)N3_6—O10_61.224 (4)
C1_2—H1A_20.9700N3_6—O9_61.244 (4)
C1_2—H1B_20.9700N4_7—O8_71.220 (4)
C2_2—H2A_20.9700N4_7—O10_71.225 (4)
C2_2—H2B_20.9700N4_7—O9_71.249 (4)
C3_2—C4_21.499 (5)N5_8—O10_81.231 (4)
C3_2—H3A_20.9700N5_8—O8_81.233 (4)
C3_2—H3B_20.9700N5_8—O9_81.247 (4)
C4_2—H4A_20.9700N6_9—O10_91.221 (4)
C4_2—H4B_20.9700N6_9—O8_91.234 (4)
C5_2—C6_21.498 (5)N6_9—O9_91.255 (4)
O7_1—Zn1_1—O6_1178.14 (10)O3_2—C4_2—C3_2106.0 (3)
O7_1—Zn1_1—O5_189.18 (10)O3_2—C4_2—H4A_2110.5
O6_1—Zn1_1—O5_189.08 (10)C3_2—C4_2—H4A_2110.5
O7_1—Zn1_1—O2_183.59 (12)O3_2—C4_2—H4B_2110.5
O6_1—Zn1_1—O2_197.41 (12)C3_2—C4_2—H4B_2110.5
O5_1—Zn1_1—O2_1143.69 (10)H4A_2—C4_2—H4B_2108.7
O7_1—Zn1_1—O3_196.31 (11)O3_2—C5_2—C6_2107.0 (3)
O6_1—Zn1_1—O3_185.49 (11)O3_2—C5_2—H5A_2110.3
O5_1—Zn1_1—O3_1143.49 (10)C6_2—C5_2—H5A_2110.3
O2_1—Zn1_1—O3_172.80 (10)O3_2—C5_2—H5B_2110.3
O7_1—Zn1_1—O4_187.96 (13)C6_2—C5_2—H5B_2110.3
O6_1—Zn1_1—O4_192.12 (12)H5A_2—C5_2—H5B_2108.6
O5_1—Zn1_1—O4_170.88 (10)O4_2—C6_2—C5_2106.6 (3)
O2_1—Zn1_1—O4_1143.82 (10)O4_2—C6_2—H6A_2110.4
O3_1—Zn1_1—O4_173.28 (9)C5_2—C6_2—H6A_2110.4
O7_1—Zn1_1—O1_190.50 (12)O4_2—C6_2—H6B_2110.4
O6_1—Zn1_1—O1_188.30 (11)C5_2—C6_2—H6B_2110.4
O5_1—Zn1_1—O1_171.34 (9)H6A_2—C6_2—H6B_2108.6
O2_1—Zn1_1—O1_173.19 (9)O4_2—C7_2—C8_2106.7 (3)
O3_1—Zn1_1—O1_1144.26 (9)O4_2—C7_2—H7A_2110.4
O4_1—Zn1_1—O1_1142.20 (10)C8_2—C7_2—H7A_2110.4
C10_1—O1_1—C1_1113.6 (3)O4_2—C7_2—H7B_2110.4
C10_1—O1_1—Zn1_1110.5 (2)C8_2—C7_2—H7B_2110.4
C1_1—O1_1—Zn1_1111.2 (2)H7A_2—C7_2—H7B_2108.6
C3_1—O2_1—C2_1115.1 (3)O5_2—C8_2—C7_2107.6 (3)
C3_1—O2_1—Zn1_1114.4 (2)O5_2—C8_2—H8A_2110.2
C2_1—O2_1—Zn1_1114.5 (2)C7_2—C8_2—H8A_2110.2
C5_1—O3_1—C4_1114.4 (3)O5_2—C8_2—H8B_2110.2
C5_1—O3_1—Zn1_1112.8 (2)C7_2—C8_2—H8B_2110.2
C4_1—O3_1—Zn1_1113.6 (2)H8A_2—C8_2—H8B_2108.5
C7_1—O4_1—C6_1116.5 (3)O5_2—C9_2—C10_2106.4 (3)
C7_1—O4_1—Zn1_1111.0 (2)O5_2—C9_2—H9A_2110.5
C6_1—O4_1—Zn1_1111.6 (2)C10_2—C9_2—H9A_2110.5
C8_1—O5_1—C9_1116.9 (3)O5_2—C9_2—H9B_2110.5
C8_1—O5_1—Zn1_1122.2 (2)C10_2—C9_2—H9B_2110.5
C9_1—O5_1—Zn1_1120.7 (2)H9A_2—C9_2—H9B_2108.6
Zn1_1—O6_1—H6W1_1123 (3)O1_2—C10_2—C9_2106.1 (3)
Zn1_1—O6_1—H6W2_1130 (3)O1_2—C10_2—H10A_2110.5
H6W1_1—O6_1—H6W2_1106 (3)C9_2—C10_2—H10A_2110.5
Zn1_1—O7_1—H7W1_1129 (3)O1_2—C10_2—H10B_2110.5
Zn1_1—O7_1—H7W2_1123 (3)C9_2—C10_2—H10B_2110.5
H7W1_1—O7_1—H7W2_1106 (3)H10A_2—C10_2—H10B_2108.7
O1_1—C1_1—C2_1106.9 (3)O7_3—Zn3_3—O6_3178.62 (14)
O1_1—C1_1—H1A_1110.3O7_3—Zn3_3—O5_388.84 (10)
C2_1—C1_1—H1A_1110.3O6_3—Zn3_3—O5_390.06 (11)
O1_1—C1_1—H1B_1110.3O7_3—Zn3_3—O2_384.10 (11)
C2_1—C1_1—H1B_1110.3O6_3—Zn3_3—O2_397.28 (11)
H1A_1—C1_1—H1B_1108.6O5_3—Zn3_3—O2_3143.45 (10)
O2_1—C2_1—C1_1106.4 (3)O7_3—Zn3_3—O3_396.04 (11)
O2_1—C2_1—H2A_1110.4O6_3—Zn3_3—O3_384.35 (11)
C1_1—C2_1—H2A_1110.4O5_3—Zn3_3—O3_3143.43 (10)
O2_1—C2_1—H2B_1110.4O2_3—Zn3_3—O3_373.10 (9)
C1_1—C2_1—H2B_1110.4O7_3—Zn3_3—O4_387.96 (12)
H2A_1—C2_1—H2B_1108.6O6_3—Zn3_3—O4_390.89 (13)
O2_1—C3_1—C4_1105.7 (3)O5_3—Zn3_3—O4_371.04 (10)
O2_1—C3_1—H3A_1110.6O2_3—Zn3_3—O4_3144.02 (10)
C4_1—C3_1—H3A_1110.6O3_3—Zn3_3—O4_372.94 (10)
O2_1—C3_1—H3B_1110.6O7_3—Zn3_3—O1_392.64 (12)
C4_1—C3_1—H3B_1110.6O6_3—Zn3_3—O1_387.80 (12)
H3A_1—C3_1—H3B_1108.7O5_3—Zn3_3—O1_371.52 (9)
O3_1—C4_1—C3_1106.3 (3)O2_3—Zn3_3—O1_373.04 (9)
O3_1—C4_1—H4A_1110.5O3_3—Zn3_3—O1_3143.89 (9)
C3_1—C4_1—H4A_1110.5O4_3—Zn3_3—O1_3142.53 (9)
O3_1—C4_1—H4B_1110.5C10_3—O1_3—C1_3113.6 (3)
C3_1—C4_1—H4B_1110.5C10_3—O1_3—Zn3_3110.9 (2)
H4A_1—C4_1—H4B_1108.7C1_3—O1_3—Zn3_3111.5 (2)
O3_1—C5_1—C6_1105.9 (3)C3_3—O2_3—C2_3114.6 (3)
O3_1—C5_1—H5A_1110.6C3_3—O2_3—Zn3_3114.1 (2)
C6_1—C5_1—H5A_1110.6C2_3—O2_3—Zn3_3114.9 (2)
O3_1—C5_1—H5B_1110.6C5_3—O3_3—C4_3114.9 (3)
C6_1—C5_1—H5B_1110.6C5_3—O3_3—Zn3_3113.8 (2)
H5A_1—C5_1—H5B_1108.7C4_3—O3_3—Zn3_3113.5 (2)
O4_1—C6_1—C5_1108.2 (3)C7_3—O4_3—C6_3114.9 (3)
O4_1—C6_1—H6A_1110.1C7_3—O4_3—Zn3_3110.7 (2)
C5_1—C6_1—H6A_1110.1C6_3—O4_3—Zn3_3111.6 (2)
O4_1—C6_1—H6B_1110.1C8_3—O5_3—C9_3117.4 (3)
C5_1—C6_1—H6B_1110.1C8_3—O5_3—Zn3_3121.7 (2)
H6A_1—C6_1—H6B_1108.4C9_3—O5_3—Zn3_3120.3 (2)
O4_1—C7_1—C8_1108.6 (3)Zn3_3—O6_3—H6W1_3122 (3)
O4_1—C7_1—H7A_1110.0Zn3_3—O6_3—H6W2_3130 (3)
C8_1—C7_1—H7A_1110.0H6W1_3—O6_3—H6W2_3107 (3)
O4_1—C7_1—H7B_1110.0Zn3_3—O7_3—H7W1_3128 (3)
C8_1—C7_1—H7B_1110.0Zn3_3—O7_3—H7W2_3127 (3)
H7A_1—C7_1—H7B_1108.3H7W1_3—O7_3—H7W2_3105 (3)
O5_1—C8_1—C7_1107.9 (3)O1_3—C1_3—C2_3106.6 (3)
O5_1—C8_1—H8A_1110.1O1_3—C1_3—H1A_3110.4
C7_1—C8_1—H8A_1110.1C2_3—C1_3—H1A_3110.4
O5_1—C8_1—H8B_1110.1O1_3—C1_3—H1B_3110.4
C7_1—C8_1—H8B_1110.1C2_3—C1_3—H1B_3110.4
H8A_1—C8_1—H8B_1108.4H1A_3—C1_3—H1B_3108.6
O5_1—C9_1—C10_1105.9 (3)O2_3—C2_3—C1_3105.8 (3)
O5_1—C9_1—H9A_1110.6O2_3—C2_3—H2A_3110.6
C10_1—C9_1—H9A_1110.6C1_3—C2_3—H2A_3110.6
O5_1—C9_1—H9B_1110.6O2_3—C2_3—H2B_3110.6
C10_1—C9_1—H9B_1110.6C1_3—C2_3—H2B_3110.6
H9A_1—C9_1—H9B_1108.7H2A_3—C2_3—H2B_3108.7
O1_1—C10_1—C9_1106.2 (3)O2_3—C3_3—C4_3106.0 (3)
O1_1—C10_1—H10A_1110.5O2_3—C3_3—H3A_3110.5
C9_1—C10_1—H10A_1110.5C4_3—C3_3—H3A_3110.5
O1_1—C10_1—H10B_1110.5O2_3—C3_3—H3B_3110.5
C9_1—C10_1—H10B_1110.5C4_3—C3_3—H3B_3110.5
H10A_1—C10_1—H10B_1108.7H3A_3—C3_3—H3B_3108.7
O6_2—Zn2_2—O7_2178.03 (11)O3_3—C4_3—C3_3106.1 (3)
O6_2—Zn2_2—O5_289.14 (10)O3_3—C4_3—H4A_3110.5
O7_2—Zn2_2—O5_288.90 (10)C3_3—C4_3—H4A_3110.5
O6_2—Zn2_2—O2_298.06 (11)O3_3—C4_3—H4B_3110.5
O7_2—Zn2_2—O2_283.40 (11)C3_3—C4_3—H4B_3110.5
O5_2—Zn2_2—O2_2143.62 (10)H4A_3—C4_3—H4B_3108.7
O6_2—Zn2_2—O3_285.18 (11)O3_3—C5_3—C6_3106.5 (3)
O7_2—Zn2_2—O3_296.54 (11)O3_3—C5_3—H5A_3110.4
O5_2—Zn2_2—O3_2143.74 (10)C6_3—C5_3—H5A_3110.4
O2_2—Zn2_2—O3_272.60 (9)O3_3—C5_3—H5B_3110.4
O6_2—Zn2_2—O4_291.25 (12)C6_3—C5_3—H5B_3110.4
O7_2—Zn2_2—O4_288.32 (11)H5A_3—C5_3—H5B_3108.6
O5_2—Zn2_2—O4_270.79 (9)O4_3—C6_3—C5_3107.2 (4)
O2_2—Zn2_2—O4_2143.91 (9)O4_3—C6_3—H6A_3110.3
O3_2—Zn2_2—O4_273.56 (9)C5_3—C6_3—H6A_3110.3
O6_2—Zn2_2—O1_287.96 (12)O4_3—C6_3—H6B_3110.3
O7_2—Zn2_2—O1_291.20 (12)C5_3—C6_3—H6B_3110.3
O5_2—Zn2_2—O1_271.57 (9)H6A_3—C6_3—H6B_3108.5
O2_2—Zn2_2—O1_273.11 (9)O4_3—C7_3—C8_3107.9 (3)
O3_2—Zn2_2—O1_2143.64 (9)O4_3—C7_3—H7A_3110.1
O4_2—Zn2_2—O1_2142.36 (9)C8_3—C7_3—H7A_3110.1
C10_2—O1_2—C1_2113.1 (3)O4_3—C7_3—H7B_3110.1
C10_2—O1_2—Zn2_2110.7 (2)C8_3—C7_3—H7B_3110.1
C1_2—O1_2—Zn2_2111.4 (2)H7A_3—C7_3—H7B_3108.4
C3_2—O2_2—C2_2115.4 (3)O5_3—C8_3—C7_3107.4 (3)
C3_2—O2_2—Zn2_2114.7 (2)O5_3—C8_3—H8A_3110.2
C2_2—O2_2—Zn2_2114.7 (2)C7_3—C8_3—H8A_3110.2
C5_2—O3_2—C4_2114.1 (3)O5_3—C8_3—H8B_3110.2
C5_2—O3_2—Zn2_2112.0 (2)C7_3—C8_3—H8B_3110.2
C4_2—O3_2—Zn2_2114.2 (2)H8A_3—C8_3—H8B_3108.5
C7_2—O4_2—C6_2113.9 (3)O5_3—C9_3—C10_3106.5 (3)
C7_2—O4_2—Zn2_2111.1 (2)O5_3—C9_3—H9A_3110.4
C6_2—O4_2—Zn2_2112.2 (2)C10_3—C9_3—H9A_3110.4
C8_2—O5_2—C9_2117.2 (3)O5_3—C9_3—H9B_3110.4
C8_2—O5_2—Zn2_2122.0 (2)C10_3—C9_3—H9B_3110.4
C9_2—O5_2—Zn2_2120.3 (2)H9A_3—C9_3—H9B_3108.6
Zn2_2—O6_2—H6W1_2123 (3)O1_3—C10_3—C9_3106.1 (3)
Zn2_2—O6_2—H6W2_2129 (3)O1_3—C10_3—H10A_3110.5
H6W1_2—O6_2—H6W2_2106 (3)C9_3—C10_3—H10A_3110.5
Zn2_2—O7_2—H7W1_2120 (3)O1_3—C10_3—H10B_3110.5
Zn2_2—O7_2—H7W2_2127 (3)C9_3—C10_3—H10B_3110.5
H7W1_2—O7_2—H7W2_2106 (3)H10A_3—C10_3—H10B_3108.7
O1_2—C1_2—C2_2107.1 (3)O10_4—N1_4—O8_4122.5 (4)
O1_2—C1_2—H1A_2110.3O10_4—N1_4—O9_4119.9 (4)
C2_2—C1_2—H1A_2110.3O8_4—N1_4—O9_4117.6 (4)
O1_2—C1_2—H1B_2110.3O10_5—N2_5—O8_5121.7 (4)
C2_2—C1_2—H1B_2110.3O10_5—N2_5—O9_5120.0 (4)
H1A_2—C1_2—H1B_2108.5O8_5—N2_5—O9_5118.2 (4)
O2_2—C2_2—C1_2106.6 (3)O8_6—N3_6—O10_6122.4 (4)
O2_2—C2_2—H2A_2110.4O8_6—N3_6—O9_6118.5 (4)
C1_2—C2_2—H2A_2110.4O10_6—N3_6—O9_6119.1 (4)
O2_2—C2_2—H2B_2110.4O8_7—N4_7—O10_7122.8 (4)
C1_2—C2_2—H2B_2110.4O8_7—N4_7—O9_7118.5 (4)
H2A_2—C2_2—H2B_2108.6O10_7—N4_7—O9_7118.7 (4)
O2_2—C3_2—C4_2106.3 (3)O10_8—N5_8—O8_8122.3 (4)
O2_2—C3_2—H3A_2110.5O10_8—N5_8—O9_8118.5 (4)
C4_2—C3_2—H3A_2110.5O8_8—N5_8—O9_8119.2 (4)
O2_2—C3_2—H3B_2110.5O10_9—N6_9—O8_9122.5 (4)
C4_2—C3_2—H3B_2110.5O10_9—N6_9—O9_9119.9 (4)
H3A_2—C3_2—H3B_2108.7O8_9—N6_9—O9_9117.5 (4)
O7_1—Zn1_1—O1_1—C10_161.5 (2)O7_2—Zn2_2—O4_2—C6_2110.7 (3)
O6_1—Zn1_1—O1_1—C10_1117.1 (2)O5_2—Zn2_2—O4_2—C6_2159.9 (3)
O5_1—Zn1_1—O1_1—C10_127.5 (2)O2_2—Zn2_2—O4_2—C6_234.3 (3)
O2_1—Zn1_1—O1_1—C10_1144.7 (2)O3_2—Zn2_2—O4_2—C6_213.4 (2)
O3_1—Zn1_1—O1_1—C10_1163.1 (2)O1_2—Zn2_2—O4_2—C6_2159.5 (2)
O4_1—Zn1_1—O1_1—C10_125.8 (3)O6_2—Zn2_2—O5_2—C8_286.3 (3)
O7_1—Zn1_1—O1_1—C1_165.5 (2)O7_2—Zn2_2—O5_2—C8_294.0 (3)
O6_1—Zn1_1—O1_1—C1_1115.9 (2)O2_2—Zn2_2—O5_2—C8_2171.3 (2)
O5_1—Zn1_1—O1_1—C1_1154.5 (2)O3_2—Zn2_2—O5_2—C8_25.6 (3)
O2_1—Zn1_1—O1_1—C1_117.6 (2)O4_2—Zn2_2—O5_2—C8_25.4 (3)
O3_1—Zn1_1—O1_1—C1_136.0 (3)O1_2—Zn2_2—O5_2—C8_2174.4 (3)
O4_1—Zn1_1—O1_1—C1_1152.8 (2)O6_2—Zn2_2—O5_2—C9_284.9 (3)
O7_1—Zn1_1—O2_1—C3_1116.7 (3)O7_2—Zn2_2—O5_2—C9_294.9 (3)
O6_1—Zn1_1—O2_1—C3_164.9 (3)O2_2—Zn2_2—O5_2—C9_217.6 (3)
O5_1—Zn1_1—O2_1—C3_1163.5 (2)O3_2—Zn2_2—O5_2—C9_2165.5 (2)
O3_1—Zn1_1—O2_1—C3_118.0 (2)O4_2—Zn2_2—O5_2—C9_2176.5 (3)
O4_1—Zn1_1—O2_1—C3_139.0 (3)O1_2—Zn2_2—O5_2—C9_23.3 (2)
O1_1—Zn1_1—O2_1—C3_1150.9 (2)C10_2—O1_2—C1_2—C2_2170.8 (3)
O7_1—Zn1_1—O2_1—C2_1107.5 (3)Zn2_2—O1_2—C1_2—C2_245.4 (3)
O6_1—Zn1_1—O2_1—C2_170.9 (3)C3_2—O2_2—C2_2—C1_2179.4 (3)
O5_1—Zn1_1—O2_1—C2_127.7 (3)Zn2_2—O2_2—C2_2—C1_242.8 (4)
O3_1—Zn1_1—O2_1—C2_1153.8 (3)O1_2—C1_2—C2_2—O2_257.1 (4)
O4_1—Zn1_1—O2_1—C2_1174.9 (2)C2_2—O2_2—C3_2—C4_2179.6 (3)
O1_1—Zn1_1—O2_1—C2_115.0 (2)Zn2_2—O2_2—C3_2—C4_243.8 (3)
O7_1—Zn1_1—O3_1—C5_165.8 (3)C5_2—O3_2—C4_2—C3_2174.1 (3)
O6_1—Zn1_1—O3_1—C5_1113.8 (3)Zn2_2—O3_2—C4_2—C3_243.4 (3)
O5_1—Zn1_1—O3_1—C5_131.4 (3)O2_2—C3_2—C4_2—O3_255.2 (4)
O2_1—Zn1_1—O3_1—C5_1147.0 (3)C4_2—O3_2—C5_2—C6_2179.8 (3)
O4_1—Zn1_1—O3_1—C5_120.2 (3)Zn2_2—O3_2—C5_2—C6_248.0 (4)
O1_1—Zn1_1—O3_1—C5_1165.5 (2)C7_2—O4_2—C6_2—C5_2169.4 (3)
O7_1—Zn1_1—O3_1—C4_166.5 (2)Zn2_2—O4_2—C6_2—C5_242.0 (4)
O6_1—Zn1_1—O3_1—C4_1114.0 (2)O3_2—C5_2—C6_2—O4_258.9 (4)
O5_1—Zn1_1—O3_1—C4_1163.7 (2)C6_2—O4_2—C7_2—C8_2178.5 (3)
O2_1—Zn1_1—O3_1—C4_114.8 (2)Zn2_2—O4_2—C7_2—C8_250.6 (3)
O4_1—Zn1_1—O3_1—C4_1152.5 (2)C9_2—O5_2—C8_2—C7_2152.0 (3)
O1_1—Zn1_1—O3_1—C4_133.2 (3)Zn2_2—O5_2—C8_2—C7_219.3 (4)
O7_1—Zn1_1—O4_1—C7_1118.5 (2)O4_2—C7_2—C8_2—O5_244.3 (4)
O6_1—Zn1_1—O4_1—C7_159.6 (2)C8_2—O5_2—C9_2—C10_2157.8 (3)
O5_1—Zn1_1—O4_1—C7_128.7 (2)Zn2_2—O5_2—C9_2—C10_230.6 (4)
O2_1—Zn1_1—O4_1—C7_1165.2 (2)C1_2—O1_2—C10_2—C9_2176.5 (3)
O3_1—Zn1_1—O4_1—C7_1144.2 (3)Zn2_2—O1_2—C10_2—C9_250.7 (3)
O1_1—Zn1_1—O4_1—C7_130.4 (3)O5_2—C9_2—C10_2—O1_251.4 (4)
O7_1—Zn1_1—O4_1—C6_1109.6 (3)O7_3—Zn3_3—O1_3—C10_362.1 (2)
O6_1—Zn1_1—O4_1—C6_172.3 (3)O6_3—Zn3_3—O1_3—C10_3116.6 (2)
O5_1—Zn1_1—O4_1—C6_1160.6 (3)O5_3—Zn3_3—O1_3—C10_325.8 (2)
O2_1—Zn1_1—O4_1—C6_133.4 (3)O2_3—Zn3_3—O1_3—C10_3145.1 (2)
O3_1—Zn1_1—O4_1—C6_112.4 (3)O3_3—Zn3_3—O1_3—C10_3166.1 (2)
O1_1—Zn1_1—O4_1—C6_1162.2 (2)O4_3—Zn3_3—O1_3—C10_328.0 (3)
O7_1—Zn1_1—O5_1—C8_192.7 (3)O7_3—Zn3_3—O1_3—C1_365.7 (2)
O6_1—Zn1_1—O5_1—C8_188.0 (3)O6_3—Zn3_3—O1_3—C1_3115.6 (2)
O2_1—Zn1_1—O5_1—C8_1170.7 (2)O5_3—Zn3_3—O1_3—C1_3153.6 (2)
O3_1—Zn1_1—O5_1—C8_16.8 (3)O2_3—Zn3_3—O1_3—C1_317.3 (2)
O4_1—Zn1_1—O5_1—C8_14.6 (3)O3_3—Zn3_3—O1_3—C1_338.3 (3)
O1_1—Zn1_1—O5_1—C8_1176.5 (3)O4_3—Zn3_3—O1_3—C1_3155.8 (2)
O7_1—Zn1_1—O5_1—C9_193.5 (3)O7_3—Zn3_3—O2_3—C3_3114.4 (3)
O6_1—Zn1_1—O5_1—C9_185.8 (3)O6_3—Zn3_3—O2_3—C3_365.5 (3)
O2_1—Zn1_1—O5_1—C9_115.5 (3)O5_3—Zn3_3—O2_3—C3_3165.6 (2)
O3_1—Zn1_1—O5_1—C9_1166.9 (2)O3_3—Zn3_3—O2_3—C3_316.3 (2)
O4_1—Zn1_1—O5_1—C9_1178.4 (3)O4_3—Zn3_3—O2_3—C3_336.2 (3)
O1_1—Zn1_1—O5_1—C9_12.7 (2)O1_3—Zn3_3—O2_3—C3_3151.0 (3)
C10_1—O1_1—C1_1—C2_1171.0 (3)O7_3—Zn3_3—O2_3—C2_3110.3 (3)
Zn1_1—O1_1—C1_1—C2_145.6 (3)O6_3—Zn3_3—O2_3—C2_369.7 (3)
C3_1—O2_1—C2_1—C1_1179.0 (3)O5_3—Zn3_3—O2_3—C2_330.3 (3)
Zn1_1—O2_1—C2_1—C1_143.5 (4)O3_3—Zn3_3—O2_3—C2_3151.5 (3)
O1_1—C1_1—C2_1—O2_157.8 (4)O4_3—Zn3_3—O2_3—C2_3171.4 (2)
C2_1—O2_1—C3_1—C4_1178.6 (3)O1_3—Zn3_3—O2_3—C2_315.7 (2)
Zn1_1—O2_1—C3_1—C4_145.8 (3)O7_3—Zn3_3—O3_3—C5_368.6 (3)
C5_1—O3_1—C4_1—C3_1174.4 (3)O6_3—Zn3_3—O3_3—C5_3110.1 (3)
Zn1_1—O3_1—C4_1—C3_142.9 (3)O5_3—Zn3_3—O3_3—C5_327.7 (3)
O2_1—C3_1—C4_1—O3_156.3 (4)O2_3—Zn3_3—O3_3—C5_3150.5 (3)
C4_1—O3_1—C5_1—C6_1179.8 (3)O4_3—Zn3_3—O3_3—C5_317.4 (3)
Zn1_1—O3_1—C5_1—C6_147.9 (4)O1_3—Zn3_3—O3_3—C5_3171.5 (2)
C7_1—O4_1—C6_1—C5_1170.5 (3)O7_3—Zn3_3—O3_3—C4_365.5 (2)
Zn1_1—O4_1—C6_1—C5_141.5 (4)O6_3—Zn3_3—O3_3—C4_3115.9 (2)
O3_1—C5_1—C6_1—O4_158.4 (4)O5_3—Zn3_3—O3_3—C4_3161.7 (2)
C6_1—O4_1—C7_1—C8_1177.2 (3)O2_3—Zn3_3—O3_3—C4_316.5 (2)
Zn1_1—O4_1—C7_1—C8_147.9 (4)O4_3—Zn3_3—O3_3—C4_3151.5 (2)
C9_1—O5_1—C8_1—C7_1155.2 (3)O1_3—Zn3_3—O3_3—C4_337.4 (3)
Zn1_1—O5_1—C8_1—C7_118.8 (4)O7_3—Zn3_3—O4_3—C7_3118.6 (2)
O4_1—C7_1—C8_1—O5_142.7 (5)O6_3—Zn3_3—O4_3—C7_360.6 (2)
C8_1—O5_1—C9_1—C10_1155.8 (3)O5_3—Zn3_3—O4_3—C7_329.1 (2)
Zn1_1—O5_1—C9_1—C10_130.1 (4)O2_3—Zn3_3—O4_3—C7_3164.3 (2)
C1_1—O1_1—C10_1—C9_1177.2 (3)O3_3—Zn3_3—O4_3—C7_3144.4 (3)
Zn1_1—O1_1—C10_1—C9_151.5 (3)O1_3—Zn3_3—O4_3—C7_326.9 (3)
O5_1—C9_1—C10_1—O1_151.6 (4)O7_3—Zn3_3—O4_3—C6_3112.1 (3)
O6_2—Zn2_2—O1_2—C10_2116.6 (2)O6_3—Zn3_3—O4_3—C6_368.6 (3)
O7_2—Zn2_2—O1_2—C10_261.6 (2)O5_3—Zn3_3—O4_3—C6_3158.4 (3)
O5_2—Zn2_2—O1_2—C10_226.8 (2)O2_3—Zn3_3—O4_3—C6_335.1 (3)
O2_2—Zn2_2—O1_2—C10_2144.4 (2)O3_3—Zn3_3—O4_3—C6_315.2 (3)
O3_2—Zn2_2—O1_2—C10_2164.4 (2)O1_3—Zn3_3—O4_3—C6_3156.2 (2)
O4_2—Zn2_2—O1_2—C10_227.2 (3)O7_3—Zn3_3—O5_3—C8_391.6 (3)
O6_2—Zn2_2—O1_2—C1_2116.7 (2)O6_3—Zn3_3—O5_3—C8_387.6 (3)
O7_2—Zn2_2—O1_2—C1_265.1 (2)O2_3—Zn3_3—O5_3—C8_3170.0 (2)
O5_2—Zn2_2—O1_2—C1_2153.6 (2)O3_3—Zn3_3—O5_3—C8_37.0 (3)
O2_2—Zn2_2—O1_2—C1_217.6 (2)O4_3—Zn3_3—O5_3—C8_33.3 (3)
O3_2—Zn2_2—O1_2—C1_237.6 (3)O1_3—Zn3_3—O5_3—C8_3175.3 (3)
O4_2—Zn2_2—O1_2—C1_2153.9 (2)O7_3—Zn3_3—O5_3—C9_397.4 (3)
O6_2—Zn2_2—O2_2—C3_266.1 (3)O6_3—Zn3_3—O5_3—C9_383.4 (3)
O7_2—Zn2_2—O2_2—C3_2115.2 (3)O2_3—Zn3_3—O5_3—C9_318.9 (3)
O5_2—Zn2_2—O2_2—C3_2165.7 (2)O3_3—Zn3_3—O5_3—C9_3164.0 (2)
O3_2—Zn2_2—O2_2—C3_216.3 (2)O4_3—Zn3_3—O5_3—C9_3174.3 (3)
O4_2—Zn2_2—O2_2—C3_237.3 (3)O1_3—Zn3_3—O5_3—C9_34.2 (2)
O1_2—Zn2_2—O2_2—C3_2151.5 (3)C10_3—O1_3—C1_3—C2_3171.8 (3)
O6_2—Zn2_2—O2_2—C2_270.8 (3)Zn3_3—O1_3—C1_3—C2_345.5 (4)
O7_2—Zn2_2—O2_2—C2_2107.8 (3)C3_3—O2_3—C2_3—C1_3179.3 (3)
O5_2—Zn2_2—O2_2—C2_228.8 (3)Zn3_3—O2_3—C2_3—C1_344.3 (4)
O3_2—Zn2_2—O2_2—C2_2153.2 (3)O1_3—C1_3—C2_3—O2_357.7 (4)
O4_2—Zn2_2—O2_2—C2_2174.2 (2)C2_3—O2_3—C3_3—C4_3179.7 (3)
O1_2—Zn2_2—O2_2—C2_214.6 (2)Zn3_3—O2_3—C3_3—C4_344.3 (4)
O6_2—Zn2_2—O3_2—C5_2112.2 (3)C5_3—O3_3—C4_3—C3_3177.9 (3)
O7_2—Zn2_2—O3_2—C5_266.9 (3)Zn3_3—O3_3—C4_3—C3_344.4 (3)
O5_2—Zn2_2—O3_2—C5_230.2 (3)O2_3—C3_3—C4_3—O3_356.4 (4)
O2_2—Zn2_2—O3_2—C5_2147.8 (3)C4_3—O3_3—C5_3—C6_3179.2 (3)
O4_2—Zn2_2—O3_2—C5_219.4 (2)Zn3_3—O3_3—C5_3—C6_345.9 (4)
O1_2—Zn2_2—O3_2—C5_2167.9 (2)C7_3—O4_3—C6_3—C5_3170.6 (3)
O6_2—Zn2_2—O3_2—C4_2116.2 (2)Zn3_3—O4_3—C6_3—C5_343.6 (4)
O7_2—Zn2_2—O3_2—C4_264.8 (2)O3_3—C5_3—C6_3—O4_358.1 (4)
O5_2—Zn2_2—O3_2—C4_2161.9 (2)C6_3—O4_3—C7_3—C8_3177.2 (3)
O2_2—Zn2_2—O3_2—C4_216.1 (2)Zn3_3—O4_3—C7_3—C8_349.7 (4)
O4_2—Zn2_2—O3_2—C4_2151.1 (2)C9_3—O5_3—C8_3—C7_3150.0 (3)
O1_2—Zn2_2—O3_2—C4_236.2 (3)Zn3_3—O5_3—C8_3—C7_321.3 (4)
O6_2—Zn2_2—O4_2—C7_257.6 (2)O4_3—C7_3—C8_3—O5_345.3 (4)
O7_2—Zn2_2—O4_2—C7_2120.4 (2)C8_3—O5_3—C9_3—C10_3157.0 (3)
O5_2—Zn2_2—O4_2—C7_231.0 (2)Zn3_3—O5_3—C9_3—C10_331.6 (4)
O2_2—Zn2_2—O4_2—C7_2163.2 (2)C1_3—O1_3—C10_3—C9_3176.5 (3)
O3_2—Zn2_2—O4_2—C7_2142.2 (2)Zn3_3—O1_3—C10_3—C9_349.9 (3)
O1_2—Zn2_2—O4_2—C7_230.6 (3)O5_3—C9_3—C10_3—O1_351.4 (4)
O6_2—Zn2_2—O4_2—C6_271.2 (3)
(k04160) diaqua(15-crown-5)zinc(II) nitrate top
Crystal data top
(C10H24O7Zn2+)·2(NO3)F(000) = 2784
Mr = 445.68Dx = 1.703 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 14.633 (3) ÅCell parameters from 12391 reflections
b = 14.034 (3) Åθ = 1.0–27.5°
c = 25.561 (5) ŵ = 1.48 mm1
β = 96.48 (3)°T = 90 K
V = 5215.6 (18) Å3Block, colourless
Z = 120.20 × 0.10 × 0.10 mm
Data collection top
Nonius KappaCCD
diffractometer
9195 independent reflections
Radiation source: fine-focus sealed tube5267 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.035
Detector resolution: 18 pixels mm-1θmax = 25.0°, θmin = 1.4°
ω scans at fixed χ = 55°h = 1717
Absorption correction: multi-scan
SCALEPACK (Otwinowski & Minor, 1997)
k = 1616
Tmin = 0.756, Tmax = 0.866l = 3030
17973 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.033Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.085H atoms treated by a mixture of independent and constrained refinement
S = 0.93 w = 1/[σ2(Fo2) + (0.0357P)2]
where P = (Fo2 + 2Fc2)/3
9195 reflections(Δ/σ)max = 0.001
740 parametersΔρmax = 0.36 e Å3
18 restraintsΔρmin = 0.56 e Å3
Crystal data top
(C10H24O7Zn2+)·2(NO3)V = 5215.6 (18) Å3
Mr = 445.68Z = 12
Monoclinic, P21/cMo Kα radiation
a = 14.633 (3) ŵ = 1.48 mm1
b = 14.034 (3) ÅT = 90 K
c = 25.561 (5) Å0.20 × 0.10 × 0.10 mm
β = 96.48 (3)°
Data collection top
Nonius KappaCCD
diffractometer
9195 independent reflections
Absorption correction: multi-scan
SCALEPACK (Otwinowski & Minor, 1997)
5267 reflections with I > 2σ(I)
Tmin = 0.756, Tmax = 0.866Rint = 0.035
17973 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.03318 restraints
wR(F2) = 0.085H atoms treated by a mixture of independent and constrained refinement
S = 0.93Δρmax = 0.36 e Å3
9195 reflectionsΔρmin = 0.56 e Å3
740 parameters
Special details top

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

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Zn1_10.25821 (2)0.50245 (2)0.010264 (11)0.01211 (10)
O1_10.38284 (12)0.53168 (13)0.03328 (7)0.0147 (5)
O2_10.34591 (13)0.60490 (13)0.05861 (7)0.0155 (5)
O3_10.20258 (13)0.51231 (13)0.08765 (7)0.0152 (5)
O4_10.11710 (12)0.43312 (13)0.00045 (7)0.0168 (5)
O5_10.23807 (13)0.43404 (13)0.06534 (7)0.0165 (5)
O6_10.31878 (16)0.38233 (15)0.03826 (7)0.0192 (5)
H6W1_10.333 (2)0.3469 (19)0.0163 (8)0.029*
H6W2_10.338 (2)0.365 (2)0.0639 (7)0.029*
O7_10.20093 (15)0.62127 (15)0.02064 (8)0.0196 (5)
H7W1_10.186 (2)0.6643 (17)0.0062 (10)0.029*
H7W2_10.1693 (18)0.617 (2)0.0480 (8)0.029*
C1_10.4303 (2)0.6162 (2)0.01420 (10)0.0178 (7)
H1A_10.39530.67360.02700.021*
H1B_10.49200.61900.02650.021*
C2_10.43855 (19)0.6113 (2)0.04499 (10)0.0204 (8)
H2A_10.47460.55460.05790.024*
H2B_10.46940.66900.06070.024*
C3_10.33964 (19)0.5954 (2)0.11422 (10)0.0169 (7)
H3A_10.36880.65050.13380.020*
H3B_10.37020.53620.12810.020*
C4_10.23849 (19)0.5922 (2)0.11917 (10)0.0163 (7)
H4A_10.22770.58320.15640.020*
H4B_10.20840.65210.10610.020*
C5_10.10372 (19)0.5045 (2)0.08190 (10)0.0185 (7)
H5A_10.07520.56190.06440.022*
H5B_10.08100.49760.11670.022*
C6_10.0809 (2)0.4173 (2)0.04869 (10)0.0201 (8)
H6A_10.10920.36000.06640.024*
H6B_10.01340.40790.04280.024*
C7_10.1187 (2)0.3491 (2)0.03277 (10)0.0187 (8)
H7A_10.05570.32380.04140.022*
H7B_10.15720.29910.01400.022*
C8_10.1583 (2)0.3786 (2)0.08223 (10)0.0192 (8)
H8A_10.17510.32190.10210.023*
H8B_10.11320.41680.10510.023*
C9_10.30565 (19)0.4412 (2)0.10142 (10)0.0159 (7)
H9A_10.27590.44100.13820.019*
H9B_10.34910.38700.09670.019*
C10_10.35531 (19)0.5339 (2)0.08914 (10)0.0164 (7)
H10A_10.40970.53910.10880.020*
H10B_10.31410.58870.09860.020*
Zn2_20.24791 (2)0.49677 (3)0.328976 (12)0.01219 (10)
O1_20.11809 (12)0.47584 (13)0.36909 (7)0.0147 (5)
O2_20.15840 (13)0.39695 (13)0.27944 (7)0.0149 (5)
O3_20.30580 (12)0.48311 (13)0.25254 (7)0.0154 (5)
O4_20.39112 (13)0.56168 (13)0.34131 (7)0.0161 (5)
O5_20.26903 (13)0.56239 (13)0.40536 (7)0.0173 (5)
O6_20.19611 (14)0.62036 (15)0.30000 (7)0.0172 (5)
H6W1_20.1788 (19)0.6556 (19)0.3201 (9)0.026*
H6W2_20.1611 (17)0.617 (2)0.2754 (8)0.026*
O7_20.29968 (15)0.37684 (15)0.36130 (8)0.0183 (5)
H7W1_20.3344 (17)0.3799 (19)0.3876 (8)0.027*
H7W2_20.307 (2)0.3323 (16)0.3465 (10)0.027*
C1_20.0693 (2)0.3917 (2)0.35005 (10)0.0198 (8)
H1A_20.00650.39150.36100.024*
H1B_20.10190.33390.36440.024*
C2_20.06480 (19)0.3932 (2)0.29109 (10)0.0183 (7)
H2A_20.03400.33510.27580.022*
H2B_20.03030.44970.27650.022*
C3_20.16839 (19)0.4005 (2)0.22424 (10)0.0191 (8)
H3A_20.13830.45820.20790.023*
H3B_20.14060.34350.20600.023*
C4_20.27021 (19)0.4033 (2)0.22112 (10)0.0168 (7)
H4A_20.29930.34340.23490.020*
H4B_20.28290.41140.18410.020*
C5_20.40496 (19)0.4892 (2)0.25951 (10)0.0192 (7)
H5A_20.42920.49480.22500.023*
H5B_20.43180.43170.27770.023*
C6_20.4282 (2)0.5762 (2)0.29216 (10)0.0197 (8)
H6A_20.49570.58490.29820.024*
H6B_20.40070.63350.27410.024*
C7_20.3903 (2)0.6459 (2)0.37302 (10)0.0189 (8)
H7A_20.35300.69630.35380.023*
H7B_20.45360.67020.38200.023*
C8_20.34898 (19)0.6186 (2)0.42233 (11)0.0179 (7)
H8A_20.39350.58110.44610.022*
H8B_20.33160.67620.44130.022*
C9_20.19679 (19)0.5642 (2)0.43834 (10)0.0171 (7)
H9A_20.15840.62180.43130.021*
H9B_20.22220.56410.47590.021*
C10_20.1410 (2)0.4758 (2)0.42523 (10)0.0194 (8)
H10A_20.17710.41830.43660.023*
H10B_20.08450.47660.44320.023*
Zn3_30.24558 (2)0.50135 (2)0.661487 (12)0.01252 (10)
O1_30.12248 (12)0.46862 (13)0.70590 (7)0.0149 (5)
O2_30.16345 (13)0.39270 (13)0.61564 (7)0.0155 (5)
O3_30.29808 (13)0.49425 (13)0.58340 (7)0.0162 (5)
O4_30.38131 (13)0.58307 (13)0.66888 (7)0.0183 (5)
O5_30.26557 (13)0.56973 (13)0.73725 (7)0.0174 (5)
O6_30.17605 (16)0.61460 (15)0.63148 (7)0.0193 (5)
H6W1_30.161 (2)0.6523 (18)0.6503 (9)0.029*
H6W2_30.168 (2)0.627 (2)0.6037 (7)0.029*
O7_30.31440 (15)0.38967 (16)0.69302 (8)0.0208 (5)
H7W1_30.329 (2)0.3453 (17)0.6792 (10)0.031*
H7W2_30.3416 (19)0.395 (2)0.7203 (8)0.031*
C1_30.0785 (2)0.3808 (2)0.68808 (10)0.0221 (8)
H1A_30.01680.37600.70030.027*
H1B_30.11580.32560.70190.027*
C2_30.0706 (2)0.3828 (2)0.62893 (10)0.0225 (8)
H2A_30.04250.32310.61410.027*
H2B_30.03220.43720.61500.027*
C3_30.16881 (19)0.3978 (2)0.55972 (10)0.0178 (7)
H3A_30.13310.45280.54410.021*
H3B_30.14460.33880.54200.021*
C4_30.26987 (19)0.4098 (2)0.55422 (10)0.0166 (7)
H4A_30.30520.35380.56880.020*
H4B_30.27970.41710.51670.020*
C5_30.39486 (19)0.5152 (2)0.58569 (11)0.0213 (8)
H5A_30.41250.52560.54990.026*
H5B_30.43190.46200.60230.026*
C6_30.4101 (2)0.6042 (2)0.61807 (10)0.0236 (8)
H6A_30.47580.62240.62170.028*
H6B_30.37340.65740.60120.028*
C7_30.3738 (2)0.6661 (2)0.70116 (10)0.0205 (8)
H7A_30.32940.71180.68310.025*
H7B_30.43430.69800.70830.025*
C8_30.3413 (2)0.6329 (2)0.75166 (11)0.0202 (8)
H8A_30.39120.59920.77360.024*
H8B_30.32120.68780.77190.024*
C9_30.19655 (19)0.5646 (2)0.77257 (10)0.0150 (7)
H9A_30.15250.61810.76620.018*
H9B_30.22500.56770.80960.018*
C10_30.1483 (2)0.4705 (2)0.76180 (10)0.0176 (7)
H10A_30.19000.41680.77280.021*
H10B_30.09330.46620.78090.021*
N1_40.10262 (17)0.68233 (18)0.14156 (9)0.0157 (6)
O8_40.09713 (13)0.60670 (14)0.11578 (7)0.0197 (5)
O9_40.17279 (14)0.73506 (14)0.13169 (7)0.0230 (5)
O10_40.04091 (14)0.70513 (14)0.17637 (7)0.0251 (6)
N2_50.07943 (17)0.68780 (18)0.18339 (9)0.0170 (6)
O8_50.07016 (13)0.61494 (14)0.21130 (7)0.0201 (5)
O9_50.14113 (13)0.74741 (14)0.19912 (7)0.0212 (5)
O10_50.02986 (14)0.70014 (14)0.14160 (7)0.0240 (5)
N3_60.08159 (18)0.68777 (19)0.51227 (9)0.0186 (6)
O8_60.05045 (15)0.61113 (15)0.52683 (8)0.0342 (6)
O9_60.15784 (14)0.71792 (14)0.53563 (7)0.0237 (5)
O10_60.04176 (13)0.73448 (15)0.47573 (7)0.0248 (5)
N4_70.42536 (17)0.30867 (18)0.15750 (9)0.0167 (6)
O8_70.45255 (16)0.38176 (15)0.13643 (8)0.0351 (6)
O9_70.35447 (14)0.26649 (15)0.13552 (7)0.0258 (6)
O10_70.46499 (13)0.27721 (14)0.19915 (7)0.0247 (5)
N5_80.40960 (17)0.31575 (18)0.48080 (9)0.0157 (6)
O8_80.41508 (13)0.38863 (14)0.45253 (7)0.0197 (5)
O9_80.34573 (14)0.25648 (14)0.46812 (7)0.0220 (5)
O10_80.46404 (14)0.30282 (14)0.52061 (7)0.0240 (5)
N6_90.39767 (18)0.31952 (18)0.81310 (9)0.0170 (6)
O8_90.41554 (14)0.39554 (14)0.78942 (7)0.0220 (5)
O9_90.31877 (13)0.28233 (14)0.80273 (7)0.0199 (5)
O10_90.45534 (13)0.28318 (14)0.84635 (7)0.0217 (5)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn1_10.0129 (2)0.0121 (2)0.01145 (17)0.00096 (17)0.00171 (15)0.00028 (16)
O1_10.0169 (12)0.0148 (12)0.0119 (10)0.0029 (10)0.0002 (9)0.0017 (9)
O2_10.0129 (12)0.0185 (12)0.0154 (11)0.0000 (10)0.0031 (9)0.0023 (9)
O3_10.0144 (12)0.0176 (13)0.0139 (10)0.0011 (10)0.0033 (9)0.0051 (9)
O4_10.0171 (12)0.0199 (13)0.0140 (10)0.0041 (10)0.0035 (9)0.0028 (9)
O5_10.0162 (12)0.0191 (13)0.0142 (10)0.0039 (10)0.0024 (9)0.0027 (9)
O6_10.0278 (14)0.0182 (14)0.0113 (11)0.0095 (11)0.0012 (11)0.0010 (10)
O7_10.0230 (14)0.0174 (14)0.0174 (12)0.0084 (11)0.0024 (10)0.0016 (10)
C1_10.0168 (18)0.0153 (19)0.0223 (17)0.0059 (15)0.0064 (14)0.0038 (14)
C2_10.0138 (18)0.024 (2)0.0233 (17)0.0026 (16)0.0033 (15)0.0073 (15)
C3_10.0230 (19)0.0169 (19)0.0104 (15)0.0010 (15)0.0002 (14)0.0025 (13)
C4_10.024 (2)0.0140 (18)0.0113 (15)0.0003 (15)0.0036 (14)0.0038 (13)
C5_10.0143 (17)0.029 (2)0.0140 (14)0.0009 (16)0.0086 (13)0.0004 (15)
C6_10.0200 (19)0.024 (2)0.0175 (16)0.0087 (16)0.0075 (14)0.0013 (14)
C7_10.022 (2)0.017 (2)0.0175 (16)0.0058 (16)0.0018 (14)0.0043 (14)
C8_10.022 (2)0.0153 (19)0.0194 (17)0.0003 (15)0.0004 (15)0.0038 (14)
C9_10.0153 (18)0.021 (2)0.0120 (15)0.0014 (15)0.0037 (14)0.0007 (14)
C10_10.0186 (18)0.0196 (19)0.0119 (15)0.0022 (16)0.0050 (14)0.0018 (13)
Zn2_20.01263 (19)0.0114 (2)0.01266 (17)0.00049 (15)0.00197 (14)0.00005 (14)
O1_20.0165 (12)0.0169 (12)0.0107 (10)0.0036 (10)0.0011 (9)0.0005 (9)
O2_20.0131 (12)0.0211 (12)0.0113 (10)0.0014 (10)0.0046 (9)0.0007 (9)
O3_20.0127 (12)0.0181 (13)0.0155 (10)0.0041 (10)0.0020 (9)0.0034 (9)
O4_20.0191 (12)0.0161 (12)0.0138 (10)0.0037 (10)0.0047 (9)0.0015 (9)
O5_20.0162 (12)0.0203 (13)0.0158 (10)0.0047 (10)0.0038 (9)0.0066 (9)
O6_20.0234 (14)0.0150 (14)0.0127 (12)0.0043 (11)0.0001 (10)0.0022 (10)
O7_20.0239 (14)0.0143 (14)0.0154 (12)0.0043 (11)0.0029 (10)0.0032 (10)
C1_20.0178 (18)0.021 (2)0.0208 (17)0.0057 (16)0.0014 (14)0.0002 (14)
C2_20.0184 (19)0.0177 (19)0.0193 (16)0.0061 (15)0.0041 (14)0.0016 (14)
C3_20.0228 (19)0.0206 (19)0.0133 (15)0.0019 (16)0.0007 (14)0.0030 (14)
C4_20.0198 (19)0.0156 (18)0.0155 (15)0.0029 (15)0.0043 (14)0.0038 (14)
C5_20.0155 (17)0.026 (2)0.0166 (15)0.0020 (16)0.0044 (13)0.0008 (15)
C6_20.0167 (18)0.027 (2)0.0161 (16)0.0058 (16)0.0062 (14)0.0006 (14)
C7_20.0218 (19)0.0165 (19)0.0188 (16)0.0017 (15)0.0046 (15)0.0026 (14)
C8_20.0153 (18)0.0176 (19)0.0206 (17)0.0030 (15)0.0006 (14)0.0045 (14)
C9_20.0199 (19)0.020 (2)0.0124 (15)0.0017 (16)0.0054 (14)0.0003 (14)
C10_20.0213 (19)0.024 (2)0.0128 (15)0.0006 (16)0.0033 (14)0.0016 (14)
Zn3_30.01274 (19)0.0124 (2)0.01267 (17)0.00061 (15)0.00236 (14)0.00056 (15)
O1_30.0143 (11)0.0181 (12)0.0123 (10)0.0024 (10)0.0007 (9)0.0009 (9)
O2_30.0146 (12)0.0174 (12)0.0152 (11)0.0006 (10)0.0039 (9)0.0009 (9)
O3_30.0157 (12)0.0181 (13)0.0149 (10)0.0017 (10)0.0016 (9)0.0016 (10)
O4_30.0216 (12)0.0204 (13)0.0133 (11)0.0025 (10)0.0041 (9)0.0024 (9)
O5_30.0164 (12)0.0216 (13)0.0145 (10)0.0074 (10)0.0034 (9)0.0048 (9)
O6_30.0284 (14)0.0181 (14)0.0114 (11)0.0094 (11)0.0026 (12)0.0002 (10)
O7_30.0271 (14)0.0191 (14)0.0153 (12)0.0084 (11)0.0010 (11)0.0014 (10)
C1_30.026 (2)0.018 (2)0.0224 (17)0.0061 (16)0.0042 (15)0.0046 (15)
C2_30.0202 (19)0.022 (2)0.0251 (18)0.0096 (16)0.0039 (15)0.0078 (15)
C3_30.0209 (19)0.0176 (19)0.0146 (16)0.0009 (15)0.0004 (14)0.0064 (14)
C4_30.0212 (19)0.0143 (19)0.0142 (15)0.0043 (15)0.0015 (14)0.0018 (13)
C5_30.0120 (17)0.035 (2)0.0182 (16)0.0058 (16)0.0054 (14)0.0010 (15)
C6_30.0217 (19)0.031 (2)0.0191 (17)0.0131 (16)0.0055 (15)0.0023 (15)
C7_30.0217 (19)0.018 (2)0.0219 (17)0.0050 (15)0.0049 (15)0.0030 (14)
C8_30.0185 (19)0.021 (2)0.0203 (17)0.0067 (15)0.0010 (15)0.0023 (15)
C9_30.0185 (18)0.0178 (19)0.0097 (15)0.0028 (15)0.0063 (14)0.0004 (13)
C10_30.0208 (19)0.0204 (19)0.0117 (15)0.0018 (16)0.0021 (14)0.0022 (13)
N1_40.0177 (16)0.0157 (17)0.0140 (14)0.0035 (14)0.0032 (12)0.0029 (12)
O8_40.0262 (13)0.0148 (13)0.0185 (11)0.0032 (10)0.0043 (10)0.0034 (10)
O9_40.0297 (14)0.0186 (13)0.0199 (12)0.0116 (11)0.0011 (10)0.0030 (10)
O10_40.0236 (13)0.0308 (15)0.0187 (11)0.0100 (11)0.0066 (10)0.0012 (10)
N2_50.0179 (16)0.0157 (17)0.0183 (14)0.0031 (13)0.0056 (13)0.0005 (13)
O8_50.0225 (13)0.0157 (13)0.0228 (11)0.0020 (10)0.0054 (10)0.0051 (10)
O9_50.0259 (13)0.0173 (13)0.0199 (11)0.0107 (11)0.0003 (10)0.0001 (10)
O10_50.0252 (13)0.0245 (14)0.0198 (12)0.0044 (11)0.0088 (10)0.0012 (10)
N3_60.0238 (17)0.0175 (17)0.0160 (14)0.0018 (14)0.0084 (13)0.0034 (13)
O8_60.0393 (16)0.0193 (14)0.0471 (15)0.0050 (12)0.0179 (12)0.0102 (12)
O9_60.0228 (13)0.0273 (14)0.0192 (11)0.0031 (11)0.0058 (10)0.0030 (10)
O10_60.0234 (13)0.0291 (14)0.0204 (12)0.0060 (11)0.0039 (10)0.0033 (10)
N4_70.0217 (16)0.0132 (17)0.0160 (14)0.0048 (13)0.0053 (13)0.0033 (12)
O8_70.0484 (17)0.0160 (14)0.0459 (15)0.0013 (12)0.0273 (13)0.0108 (12)
O9_70.0239 (14)0.0336 (15)0.0181 (12)0.0073 (11)0.0055 (10)0.0064 (10)
O10_70.0230 (13)0.0288 (14)0.0202 (12)0.0063 (11)0.0072 (10)0.0019 (10)
N5_80.0185 (16)0.0157 (17)0.0135 (14)0.0016 (13)0.0046 (13)0.0042 (12)
O8_80.0264 (13)0.0150 (13)0.0174 (11)0.0049 (10)0.0014 (10)0.0050 (10)
O9_80.0308 (13)0.0155 (13)0.0188 (11)0.0118 (11)0.0019 (10)0.0002 (9)
O10_80.0225 (13)0.0254 (14)0.0216 (12)0.0044 (11)0.0086 (10)0.0026 (10)
N6_90.0219 (17)0.0168 (17)0.0128 (13)0.0007 (14)0.0040 (13)0.0051 (12)
O8_90.0284 (14)0.0165 (13)0.0214 (11)0.0057 (11)0.0043 (10)0.0041 (10)
O9_90.0210 (13)0.0166 (13)0.0211 (11)0.0045 (10)0.0022 (10)0.0015 (9)
O10_90.0185 (13)0.0270 (14)0.0182 (11)0.0060 (11)0.0047 (10)0.0023 (10)
Geometric parameters (Å, º) top
Zn1_1—O7_11.989 (2)C5_2—H5A_20.9900
Zn1_1—O6_11.999 (2)C5_2—H5B_20.9900
Zn1_1—O5_12.1482 (18)C6_2—H6A_20.9900
Zn1_1—O2_12.2098 (19)C6_2—H6B_20.9900
Zn1_1—O3_12.2265 (18)C7_2—C8_21.508 (4)
Zn1_1—O4_12.2709 (19)C7_2—H7A_20.9900
Zn1_1—O1_12.2786 (19)C7_2—H7B_20.9900
O1_1—C1_11.432 (3)C8_2—H8A_20.9900
O1_1—C10_11.439 (3)C8_2—H8B_20.9900
O2_1—C2_11.440 (3)C9_2—C10_21.502 (4)
O2_1—C3_11.441 (3)C9_2—H9A_20.9900
O3_1—C5_11.442 (3)C9_2—H9B_20.9900
O3_1—C4_11.444 (3)C10_2—H10A_20.9900
O4_1—C6_11.435 (3)C10_2—H10B_20.9900
O4_1—C7_11.441 (3)Zn3_3—O7_31.984 (2)
O5_1—C8_11.428 (3)Zn3_3—O6_31.993 (2)
O5_1—C9_11.430 (3)Zn3_3—O5_32.1514 (18)
O6_1—H6W1_10.794 (17)Zn3_3—O2_32.1967 (19)
O6_1—H6W2_10.729 (17)Zn3_3—O3_32.2204 (18)
O7_1—H7W1_10.756 (18)Zn3_3—O1_32.2817 (19)
O7_1—H7W2_10.795 (17)Zn3_3—O4_32.2826 (19)
C1_1—C2_11.506 (3)O1_3—C10_31.436 (3)
C1_1—H1A_10.9900O1_3—C1_31.440 (3)
C1_1—H1B_10.9900O2_3—C3_31.442 (3)
C2_1—H2A_10.9900O2_3—C2_31.444 (3)
C2_1—H2B_10.9900O3_3—C4_31.436 (3)
C3_1—C4_11.500 (4)O3_3—C5_31.441 (3)
C3_1—H3A_10.9900O4_3—C7_31.439 (3)
C3_1—H3B_10.9900O4_3—C6_31.441 (3)
C4_1—H4A_10.9900O5_3—C9_31.430 (3)
C4_1—H4B_10.9900O5_3—C8_31.434 (3)
C5_1—C6_11.506 (4)O6_3—H6W1_30.762 (17)
C5_1—H5A_10.9900O6_3—H6W2_30.727 (17)
C5_1—H5B_10.9900O7_3—H7W1_30.758 (18)
C6_1—H6A_10.9900O7_3—H7W2_30.767 (18)
C6_1—H6B_10.9900C1_3—C2_31.504 (3)
C7_1—C8_11.507 (3)C1_3—H1A_30.9900
C7_1—H7A_10.9900C1_3—H1B_30.9900
C7_1—H7B_10.9900C2_3—H2A_30.9900
C8_1—H8A_10.9900C2_3—H2B_30.9900
C8_1—H8B_10.9900C3_3—C4_31.511 (4)
C9_1—C10_11.507 (4)C3_3—H3A_30.9900
C9_1—H9A_10.9900C3_3—H3B_30.9900
C9_1—H9B_10.9900C4_3—H4A_30.9900
C10_1—H10A_10.9900C4_3—H4B_30.9900
C10_1—H10B_10.9900C5_3—C6_31.500 (4)
Zn2_2—O7_21.987 (2)C5_3—H5A_30.9900
Zn2_2—O6_22.001 (2)C5_3—H5B_30.9900
Zn2_2—O5_22.1494 (18)C6_3—H6A_30.9900
Zn2_2—O2_22.2152 (19)C6_3—H6B_30.9900
Zn2_2—O3_22.2238 (18)C7_3—C8_31.499 (4)
Zn2_2—O4_22.2741 (19)C7_3—H7A_30.9900
Zn2_2—O1_22.2773 (19)C7_3—H7B_30.9900
O1_2—C10_21.436 (3)C8_3—H8A_30.9900
O1_2—C1_21.437 (3)C8_3—H8B_30.9900
O2_2—C2_21.435 (3)C9_3—C10_31.509 (4)
O2_2—C3_21.436 (3)C9_3—H9A_30.9900
O3_2—C4_21.441 (3)C9_3—H9B_30.9900
O3_2—C5_21.444 (3)C10_3—H10A_30.9900
O4_2—C7_21.435 (3)C10_3—H10B_30.9900
O4_2—C6_21.438 (3)N1_4—O10_41.236 (3)
O5_2—C9_21.425 (3)N1_4—O8_41.257 (3)
O5_2—C8_21.437 (3)N1_4—O9_41.268 (3)
O6_2—H6W1_20.776 (17)N2_5—O10_51.234 (3)
O6_2—H6W2_20.767 (17)N2_5—O9_51.263 (3)
O7_2—H7W1_20.796 (17)N2_5—O8_51.263 (3)
O7_2—H7W2_20.745 (17)N3_6—O10_61.232 (3)
C1_2—C2_21.501 (3)N3_6—O8_61.241 (3)
C1_2—H1A_20.9900N3_6—O9_61.277 (3)
C1_2—H1B_20.9900N4_7—O10_71.235 (3)
C2_2—H2A_20.9900N4_7—O8_71.244 (3)
C2_2—H2B_20.9900N4_7—O9_71.269 (3)
C3_2—C4_21.502 (4)N5_8—O10_81.233 (3)
C3_2—H3A_20.9900N5_8—O8_81.260 (3)
C3_2—H3B_20.9900N5_8—O9_81.266 (3)
C4_2—H4A_20.9900N6_9—O10_91.238 (3)
C4_2—H4B_20.9900N6_9—O9_91.268 (3)
C5_2—C6_21.496 (4)N6_9—O8_91.268 (3)
O7_1—Zn1_1—O6_1177.29 (8)O3_2—C4_2—C3_2106.8 (2)
O7_1—Zn1_1—O5_190.49 (8)O3_2—C4_2—H4A_2110.4
O6_1—Zn1_1—O5_187.44 (8)C3_2—C4_2—H4A_2110.4
O7_1—Zn1_1—O2_182.46 (8)O3_2—C4_2—H4B_2110.4
O6_1—Zn1_1—O2_198.19 (8)C3_2—C4_2—H4B_2110.4
O5_1—Zn1_1—O2_1143.69 (7)H4A_2—C4_2—H4B_2108.6
O7_1—Zn1_1—O3_196.93 (8)O3_2—C5_2—C6_2106.2 (2)
O6_1—Zn1_1—O3_185.77 (8)O3_2—C5_2—H5A_2110.5
O5_1—Zn1_1—O3_1143.15 (7)C6_2—C5_2—H5A_2110.5
O2_1—Zn1_1—O3_173.16 (7)O3_2—C5_2—H5B_2110.5
O7_1—Zn1_1—O4_188.54 (8)C6_2—C5_2—H5B_2110.5
O6_1—Zn1_1—O4_192.42 (9)H5A_2—C5_2—H5B_2108.7
O5_1—Zn1_1—O4_170.70 (7)O4_2—C6_2—C5_2106.7 (2)
O2_1—Zn1_1—O4_1143.99 (7)O4_2—C6_2—H6A_2110.4
O3_1—Zn1_1—O4_173.45 (7)C5_2—C6_2—H6A_2110.4
O7_1—Zn1_1—O1_188.84 (8)O4_2—C6_2—H6B_2110.4
O6_1—Zn1_1—O1_188.84 (8)C5_2—C6_2—H6B_2110.4
O5_1—Zn1_1—O1_171.16 (7)H6A_2—C6_2—H6B_2108.6
O2_1—Zn1_1—O1_173.12 (7)O4_2—C7_2—C8_2107.0 (2)
O3_1—Zn1_1—O1_1144.67 (7)O4_2—C7_2—H7A_2110.3
O4_1—Zn1_1—O1_1141.74 (7)C8_2—C7_2—H7A_2110.3
C1_1—O1_1—C10_1113.0 (2)O4_2—C7_2—H7B_2110.3
C1_1—O1_1—Zn1_1111.52 (15)C8_2—C7_2—H7B_2110.3
C10_1—O1_1—Zn1_1109.80 (15)H7A_2—C7_2—H7B_2108.6
C2_1—O2_1—C3_1114.3 (2)O5_2—C8_2—C7_2106.1 (2)
C2_1—O2_1—Zn1_1114.11 (15)O5_2—C8_2—H8A_2110.5
C3_1—O2_1—Zn1_1113.20 (16)C7_2—C8_2—H8A_2110.5
C5_1—O3_1—C4_1114.4 (2)O5_2—C8_2—H8B_2110.5
C5_1—O3_1—Zn1_1111.59 (14)C7_2—C8_2—H8B_2110.5
C4_1—O3_1—Zn1_1113.42 (15)H8A_2—C8_2—H8B_2108.7
C6_1—O4_1—C7_1114.0 (2)O5_2—C9_2—C10_2105.9 (2)
C6_1—O4_1—Zn1_1112.44 (15)O5_2—C9_2—H9A_2110.6
C7_1—O4_1—Zn1_1110.27 (16)C10_2—C9_2—H9A_2110.6
C8_1—O5_1—C9_1116.4 (2)O5_2—C9_2—H9B_2110.6
C8_1—O5_1—Zn1_1122.67 (16)C10_2—C9_2—H9B_2110.6
C9_1—O5_1—Zn1_1120.95 (15)H9A_2—C9_2—H9B_2108.7
Zn1_1—O6_1—H6W1_1115 (2)O1_2—C10_2—C9_2106.4 (2)
Zn1_1—O6_1—H6W2_1136 (2)O1_2—C10_2—H10A_2110.4
H6W1_1—O6_1—H6W2_1108 (2)C9_2—C10_2—H10A_2110.4
Zn1_1—O7_1—H7W1_1128 (2)O1_2—C10_2—H10B_2110.4
Zn1_1—O7_1—H7W2_1118 (2)C9_2—C10_2—H10B_2110.4
H7W1_1—O7_1—H7W2_1108 (2)H10A_2—C10_2—H10B_2108.6
O1_1—C1_1—C2_1106.5 (2)O7_3—Zn3_3—O6_3178.68 (8)
O1_1—C1_1—H1A_1110.4O7_3—Zn3_3—O5_388.60 (8)
C2_1—C1_1—H1A_1110.4O6_3—Zn3_3—O5_390.14 (8)
O1_1—C1_1—H1B_1110.4O7_3—Zn3_3—O2_383.70 (8)
C2_1—C1_1—H1B_1110.4O6_3—Zn3_3—O2_397.09 (8)
H1A_1—C1_1—H1B_1108.6O5_3—Zn3_3—O2_3143.18 (7)
O2_1—C2_1—C1_1106.0 (2)O7_3—Zn3_3—O3_396.80 (8)
O2_1—C2_1—H2A_1110.5O6_3—Zn3_3—O3_384.45 (8)
C1_1—C2_1—H2A_1110.5O5_3—Zn3_3—O3_3143.46 (7)
O2_1—C2_1—H2B_1110.5O2_3—Zn3_3—O3_373.33 (7)
C1_1—C2_1—H2B_1110.5O7_3—Zn3_3—O1_391.82 (8)
H2A_1—C2_1—H2B_1108.7O6_3—Zn3_3—O1_387.40 (8)
O2_1—C3_1—C4_1105.0 (2)O5_3—Zn3_3—O1_371.14 (7)
O2_1—C3_1—H3A_1110.7O2_3—Zn3_3—O1_373.17 (7)
C4_1—C3_1—H3A_1110.7O3_3—Zn3_3—O1_3144.18 (7)
O2_1—C3_1—H3B_1110.7O7_3—Zn3_3—O4_388.07 (9)
C4_1—C3_1—H3B_1110.7O6_3—Zn3_3—O4_391.88 (9)
H3A_1—C3_1—H3B_1108.8O5_3—Zn3_3—O4_370.90 (7)
O3_1—C4_1—C3_1106.1 (2)O2_3—Zn3_3—O4_3144.24 (7)
O3_1—C4_1—H4A_1110.5O3_3—Zn3_3—O4_373.20 (7)
C3_1—C4_1—H4A_1110.5O1_3—Zn3_3—O4_3142.03 (7)
O3_1—C4_1—H4B_1110.5C10_3—O1_3—C1_3112.8 (2)
C3_1—C4_1—H4B_1110.5C10_3—O1_3—Zn3_3110.96 (15)
H4A_1—C4_1—H4B_1108.7C1_3—O1_3—Zn3_3111.39 (15)
O3_1—C5_1—C6_1106.0 (2)C3_3—O2_3—C2_3113.3 (2)
O3_1—C5_1—H5A_1110.5C3_3—O2_3—Zn3_3113.98 (16)
C6_1—C5_1—H5A_1110.5C2_3—O2_3—Zn3_3114.46 (15)
O3_1—C5_1—H5B_1110.5C4_3—O3_3—C5_3114.4 (2)
C6_1—C5_1—H5B_1110.5C4_3—O3_3—Zn3_3113.30 (15)
H5A_1—C5_1—H5B_1108.7C5_3—O3_3—Zn3_3113.11 (15)
O4_1—C6_1—C5_1106.7 (2)C7_3—O4_3—C6_3113.5 (2)
O4_1—C6_1—H6A_1110.4C7_3—O4_3—Zn3_3109.40 (16)
C5_1—C6_1—H6A_1110.4C6_3—O4_3—Zn3_3111.63 (15)
O4_1—C6_1—H6B_1110.4C9_3—O5_3—C8_3116.7 (2)
C5_1—C6_1—H6B_1110.4C9_3—O5_3—Zn3_3120.79 (15)
H6A_1—C6_1—H6B_1108.6C8_3—O5_3—Zn3_3121.98 (16)
O4_1—C7_1—C8_1106.8 (2)Zn3_3—O6_3—H6W1_3119 (2)
O4_1—C7_1—H7A_1110.4Zn3_3—O6_3—H6W2_3126 (2)
C8_1—C7_1—H7A_1110.4H6W1_3—O6_3—H6W2_3115 (3)
O4_1—C7_1—H7B_1110.4Zn3_3—O7_3—H7W1_3128 (2)
C8_1—C7_1—H7B_1110.4Zn3_3—O7_3—H7W2_3118 (2)
H7A_1—C7_1—H7B_1108.6H7W1_3—O7_3—H7W2_3112 (3)
O5_1—C8_1—C7_1105.9 (2)O1_3—C1_3—C2_3106.5 (2)
O5_1—C8_1—H8A_1110.5O1_3—C1_3—H1A_3110.4
C7_1—C8_1—H8A_1110.5C2_3—C1_3—H1A_3110.4
O5_1—C8_1—H8B_1110.5O1_3—C1_3—H1B_3110.4
C7_1—C8_1—H8B_1110.5C2_3—C1_3—H1B_3110.4
H8A_1—C8_1—H8B_1108.7H1A_3—C1_3—H1B_3108.6
O5_1—C9_1—C10_1106.2 (2)O2_3—C2_3—C1_3105.7 (2)
O5_1—C9_1—H9A_1110.5O2_3—C2_3—H2A_3110.6
C10_1—C9_1—H9A_1110.5C1_3—C2_3—H2A_3110.6
O5_1—C9_1—H9B_1110.5O2_3—C2_3—H2B_3110.6
C10_1—C9_1—H9B_1110.5C1_3—C2_3—H2B_3110.6
H9A_1—C9_1—H9B_1108.7H2A_3—C2_3—H2B_3108.7
O1_1—C10_1—C9_1105.2 (2)O2_3—C3_3—C4_3105.1 (2)
O1_1—C10_1—H10A_1110.7O2_3—C3_3—H3A_3110.7
C9_1—C10_1—H10A_1110.7C4_3—C3_3—H3A_3110.7
O1_1—C10_1—H10B_1110.7O2_3—C3_3—H3B_3110.7
C9_1—C10_1—H10B_1110.7C4_3—C3_3—H3B_3110.7
H10A_1—C10_1—H10B_1108.8H3A_3—C3_3—H3B_3108.8
O7_2—Zn2_2—O6_2177.16 (8)O3_3—C4_3—C3_3105.7 (2)
O7_2—Zn2_2—O5_288.64 (8)O3_3—C4_3—H4A_3110.6
O6_2—Zn2_2—O5_288.54 (8)C3_3—C4_3—H4A_3110.6
O7_2—Zn2_2—O2_282.82 (8)O3_3—C4_3—H4B_3110.6
O6_2—Zn2_2—O2_299.31 (8)C3_3—C4_3—H4B_3110.6
O5_2—Zn2_2—O2_2143.64 (7)H4A_3—C4_3—H4B_3108.7
O7_2—Zn2_2—O3_297.31 (8)O3_3—C5_3—C6_3106.0 (2)
O6_2—Zn2_2—O3_285.15 (7)O3_3—C5_3—H5A_3110.5
O5_2—Zn2_2—O3_2143.62 (7)C6_3—C5_3—H5A_3110.5
O2_2—Zn2_2—O3_272.70 (7)O3_3—C5_3—H5B_3110.5
O7_2—Zn2_2—O4_288.83 (8)C6_3—C5_3—H5B_3110.5
O6_2—Zn2_2—O4_290.50 (8)H5A_3—C5_3—H5B_3108.7
O5_2—Zn2_2—O4_270.53 (7)O4_3—C6_3—C5_3106.6 (2)
O2_2—Zn2_2—O4_2143.97 (7)O4_3—C6_3—H6A_3110.4
O3_2—Zn2_2—O4_273.73 (7)C5_3—C6_3—H6A_3110.4
O7_2—Zn2_2—O1_290.10 (8)O4_3—C6_3—H6B_3110.4
O6_2—Zn2_2—O1_288.74 (8)C5_3—C6_3—H6B_3110.4
O5_2—Zn2_2—O1_271.82 (7)H6A_3—C6_3—H6B_3108.6
O2_2—Zn2_2—O1_272.92 (7)O4_3—C7_3—C8_3107.1 (2)
O3_2—Zn2_2—O1_2143.54 (7)O4_3—C7_3—H7A_3110.3
O4_2—Zn2_2—O1_2142.35 (6)C8_3—C7_3—H7A_3110.3
C10_2—O1_2—C1_2112.9 (2)O4_3—C7_3—H7B_3110.3
C10_2—O1_2—Zn2_2109.72 (16)C8_3—C7_3—H7B_3110.3
C1_2—O1_2—Zn2_2111.21 (15)H7A_3—C7_3—H7B_3108.5
C2_2—O2_2—C3_2114.3 (2)O5_3—C8_3—C7_3106.4 (2)
C2_2—O2_2—Zn2_2114.91 (15)O5_3—C8_3—H8A_3110.5
C3_2—O2_2—Zn2_2114.85 (16)C7_3—C8_3—H8A_3110.5
C4_2—O3_2—C5_2114.2 (2)O5_3—C8_3—H8B_3110.5
C4_2—O3_2—Zn2_2114.03 (15)C7_3—C8_3—H8B_3110.5
C5_2—O3_2—Zn2_2111.31 (14)H8A_3—C8_3—H8B_3108.6
C7_2—O4_2—C6_2113.9 (2)O5_3—C9_3—C10_3106.1 (2)
C7_2—O4_2—Zn2_2110.00 (16)O5_3—C9_3—H9A_3110.5
C6_2—O4_2—Zn2_2111.60 (15)C10_3—C9_3—H9A_3110.5
C9_2—O5_2—C8_2116.4 (2)O5_3—C9_3—H9B_3110.5
C9_2—O5_2—Zn2_2120.32 (16)C10_3—C9_3—H9B_3110.5
C8_2—O5_2—Zn2_2122.55 (16)H9A_3—C9_3—H9B_3108.7
Zn2_2—O6_2—H6W1_2116 (2)O1_3—C10_3—C9_3105.2 (2)
Zn2_2—O6_2—H6W2_2116 (2)O1_3—C10_3—H10A_3110.7
H6W1_2—O6_2—H6W2_2110 (2)C9_3—C10_3—H10A_3110.7
Zn2_2—O7_2—H7W1_2119 (2)O1_3—C10_3—H10B_3110.7
Zn2_2—O7_2—H7W2_2125 (2)C9_3—C10_3—H10B_3110.7
H7W1_2—O7_2—H7W2_2111 (2)H10A_3—C10_3—H10B_3108.8
O1_2—C1_2—C2_2107.0 (2)O10_4—N1_4—O8_4120.7 (3)
O1_2—C1_2—H1A_2110.3O10_4—N1_4—O9_4120.1 (2)
C2_2—C1_2—H1A_2110.3O8_4—N1_4—O9_4119.1 (2)
O1_2—C1_2—H1B_2110.3O10_5—N2_5—O9_5120.8 (2)
C2_2—C1_2—H1B_2110.3O10_5—N2_5—O8_5120.8 (3)
H1A_2—C1_2—H1B_2108.6O9_5—N2_5—O8_5118.4 (2)
O2_2—C2_2—C1_2105.9 (2)O10_6—N3_6—O8_6122.0 (3)
O2_2—C2_2—H2A_2110.5O10_6—N3_6—O9_6119.5 (3)
C1_2—C2_2—H2A_2110.5O8_6—N3_6—O9_6118.5 (3)
O2_2—C2_2—H2B_2110.5O10_7—N4_7—O8_7121.7 (3)
C1_2—C2_2—H2B_2110.5O10_7—N4_7—O9_7119.7 (3)
H2A_2—C2_2—H2B_2108.7O8_7—N4_7—O9_7118.6 (2)
O2_2—C3_2—C4_2105.4 (2)O10_8—N5_8—O8_8121.1 (3)
O2_2—C3_2—H3A_2110.7O10_8—N5_8—O9_8120.3 (2)
C4_2—C3_2—H3A_2110.7O8_8—N5_8—O9_8118.7 (2)
O2_2—C3_2—H3B_2110.7O10_9—N6_9—O9_9120.5 (3)
C4_2—C3_2—H3B_2110.7O10_9—N6_9—O8_9120.9 (3)
H3A_2—C3_2—H3B_2108.8O9_9—N6_9—O8_9118.6 (2)
O7_1—Zn1_1—O1_1—C1_165.51 (17)O6_2—Zn2_2—O4_2—C6_272.17 (18)
O6_1—Zn1_1—O1_1—C1_1115.88 (17)O5_2—Zn2_2—O4_2—C6_2160.44 (18)
O5_1—Zn1_1—O1_1—C1_1156.43 (18)O2_2—Zn2_2—O4_2—C6_234.5 (2)
O2_1—Zn1_1—O1_1—C1_116.96 (16)O3_2—Zn2_2—O4_2—C6_212.63 (17)
O3_1—Zn1_1—O1_1—C1_134.9 (2)O1_2—Zn2_2—O4_2—C6_2160.76 (16)
O4_1—Zn1_1—O1_1—C1_1151.68 (15)O7_2—Zn2_2—O5_2—C9_293.62 (19)
O7_1—Zn1_1—O1_1—C10_160.48 (17)O6_2—Zn2_2—O5_2—C9_286.09 (19)
O6_1—Zn1_1—O1_1—C10_1118.13 (17)O2_2—Zn2_2—O5_2—C9_217.7 (2)
O5_1—Zn1_1—O1_1—C10_130.43 (16)O3_2—Zn2_2—O5_2—C9_2165.88 (17)
O2_1—Zn1_1—O1_1—C10_1142.95 (18)O4_2—Zn2_2—O5_2—C9_2177.1 (2)
O3_1—Zn1_1—O1_1—C10_1160.86 (16)O1_2—Zn2_2—O5_2—C9_23.07 (18)
O4_1—Zn1_1—O1_1—C10_125.7 (2)O7_2—Zn2_2—O5_2—C8_296.3 (2)
O7_1—Zn1_1—O2_1—C2_1107.45 (18)O6_2—Zn2_2—O5_2—C8_284.0 (2)
O6_1—Zn1_1—O2_1—C2_169.89 (18)O2_2—Zn2_2—O5_2—C8_2172.26 (17)
O5_1—Zn1_1—O2_1—C2_127.0 (2)O3_2—Zn2_2—O5_2—C8_24.2 (3)
O3_1—Zn1_1—O2_1—C2_1152.91 (19)O4_2—Zn2_2—O5_2—C8_27.09 (18)
O4_1—Zn1_1—O2_1—C2_1175.59 (16)O1_2—Zn2_2—O5_2—C8_2173.1 (2)
O1_1—Zn1_1—O2_1—C2_116.38 (17)C10_2—O1_2—C1_2—C2_2170.2 (2)
O7_1—Zn1_1—O2_1—C3_1119.59 (18)Zn2_2—O1_2—C1_2—C2_246.3 (3)
O6_1—Zn1_1—O2_1—C3_163.07 (18)C3_2—O2_2—C2_2—C1_2179.0 (2)
O5_1—Zn1_1—O2_1—C3_1159.95 (16)Zn2_2—O2_2—C2_2—C1_243.1 (3)
O3_1—Zn1_1—O2_1—C3_119.95 (16)O1_2—C1_2—C2_2—O2_257.8 (3)
O4_1—Zn1_1—O2_1—C3_142.6 (2)C2_2—O2_2—C3_2—C4_2179.6 (2)
O1_1—Zn1_1—O2_1—C3_1149.34 (18)Zn2_2—O2_2—C3_2—C4_244.5 (3)
O7_1—Zn1_1—O3_1—C5_164.70 (18)C5_2—O3_2—C4_2—C3_2172.4 (2)
O6_1—Zn1_1—O3_1—C5_1115.50 (17)Zn2_2—O3_2—C4_2—C3_242.9 (2)
O5_1—Zn1_1—O3_1—C5_135.5 (2)O2_2—C3_2—C4_2—O3_255.2 (3)
O2_1—Zn1_1—O3_1—C5_1144.62 (18)C4_2—O3_2—C5_2—C6_2179.3 (2)
O4_1—Zn1_1—O3_1—C5_121.70 (16)Zn2_2—O3_2—C5_2—C6_249.9 (2)
O1_1—Zn1_1—O3_1—C5_1162.52 (16)C7_2—O4_2—C6_2—C5_2167.7 (2)
O7_1—Zn1_1—O3_1—C4_166.28 (17)Zn2_2—O4_2—C6_2—C5_242.4 (3)
O6_1—Zn1_1—O3_1—C4_1113.52 (18)O3_2—C5_2—C6_2—O4_260.5 (3)
O5_1—Zn1_1—O3_1—C4_1166.46 (16)C6_2—O4_2—C7_2—C8_2179.5 (2)
O2_1—Zn1_1—O3_1—C4_113.64 (16)Zn2_2—O4_2—C7_2—C8_253.4 (2)
O4_1—Zn1_1—O3_1—C4_1152.68 (17)C9_2—O5_2—C8_2—C7_2152.2 (2)
O1_1—Zn1_1—O3_1—C4_131.5 (2)Zn2_2—O5_2—C8_2—C7_218.2 (3)
O7_1—Zn1_1—O4_1—C6_1109.36 (18)O4_2—C7_2—C8_2—O5_245.4 (3)
O6_1—Zn1_1—O4_1—C6_173.17 (18)C8_2—O5_2—C9_2—C10_2158.7 (2)
O5_1—Zn1_1—O4_1—C6_1159.61 (19)Zn2_2—O5_2—C9_2—C10_230.7 (3)
O2_1—Zn1_1—O4_1—C6_134.3 (2)C1_2—O1_2—C10_2—C9_2176.2 (2)
O3_1—Zn1_1—O4_1—C6_111.69 (17)Zn2_2—O1_2—C10_2—C9_251.5 (2)
O1_1—Zn1_1—O4_1—C6_1164.37 (16)O5_2—C9_2—C10_2—O1_252.3 (3)
O7_1—Zn1_1—O4_1—C7_1122.22 (16)O7_3—Zn3_3—O1_3—C10_360.10 (18)
O6_1—Zn1_1—O4_1—C7_155.25 (16)O6_3—Zn3_3—O1_3—C10_3118.82 (18)
O5_1—Zn1_1—O4_1—C7_131.19 (15)O5_3—Zn3_3—O1_3—C10_327.79 (17)
O2_1—Zn1_1—O4_1—C7_1162.75 (15)O2_3—Zn3_3—O1_3—C10_3142.97 (18)
O3_1—Zn1_1—O4_1—C7_1140.11 (17)O3_3—Zn3_3—O1_3—C10_3164.38 (16)
O1_1—Zn1_1—O4_1—C7_135.9 (2)O4_3—Zn3_3—O1_3—C10_329.1 (2)
O7_1—Zn1_1—O5_1—C8_192.6 (2)O7_3—Zn3_3—O1_3—C1_366.51 (17)
O6_1—Zn1_1—O5_1—C8_189.1 (2)O6_3—Zn3_3—O1_3—C1_3114.56 (17)
O2_1—Zn1_1—O5_1—C8_1170.52 (17)O5_3—Zn3_3—O1_3—C1_3154.41 (18)
O3_1—Zn1_1—O5_1—C8_19.6 (2)O2_3—Zn3_3—O1_3—C1_316.35 (16)
O4_1—Zn1_1—O5_1—C8_14.36 (18)O3_3—Zn3_3—O1_3—C1_337.8 (2)
O1_1—Zn1_1—O5_1—C8_1178.8 (2)O4_3—Zn3_3—O1_3—C1_3155.71 (16)
O7_1—Zn1_1—O5_1—C9_188.12 (19)O7_3—Zn3_3—O2_3—C3_3116.46 (18)
O6_1—Zn1_1—O5_1—C9_190.13 (19)O6_3—Zn3_3—O2_3—C3_364.60 (18)
O2_1—Zn1_1—O5_1—C9_110.2 (2)O5_3—Zn3_3—O2_3—C3_3164.39 (16)
O3_1—Zn1_1—O5_1—C9_1169.60 (16)O3_3—Zn3_3—O2_3—C3_317.41 (17)
O4_1—Zn1_1—O5_1—C9_1176.4 (2)O1_3—Zn3_3—O2_3—C3_3149.71 (18)
O1_1—Zn1_1—O5_1—C9_10.48 (18)O4_3—Zn3_3—O2_3—C3_338.7 (2)
C10_1—O1_1—C1_1—C2_1169.7 (2)O7_3—Zn3_3—O2_3—C2_3110.82 (18)
Zn1_1—O1_1—C1_1—C2_145.4 (2)O6_3—Zn3_3—O2_3—C2_368.11 (18)
C3_1—O2_1—C2_1—C1_1177.5 (2)O5_3—Zn3_3—O2_3—C2_331.7 (2)
Zn1_1—O2_1—C2_1—C1_145.1 (3)O3_3—Zn3_3—O2_3—C2_3150.12 (18)
O1_1—C1_1—C2_1—O2_158.6 (3)O1_3—Zn3_3—O2_3—C2_316.99 (17)
C2_1—O2_1—C3_1—C4_1178.9 (2)O4_3—Zn3_3—O2_3—C2_3171.37 (16)
Zn1_1—O2_1—C3_1—C4_148.3 (2)O7_3—Zn3_3—O3_3—C4_365.02 (18)
C5_1—O3_1—C4_1—C3_1172.4 (2)O6_3—Zn3_3—O3_3—C4_3115.42 (18)
Zn1_1—O3_1—C4_1—C3_142.9 (2)O5_3—Zn3_3—O3_3—C4_3161.89 (16)
O2_1—C3_1—C4_1—O3_158.1 (3)O2_3—Zn3_3—O3_3—C4_316.29 (16)
C4_1—O3_1—C5_1—C6_1179.3 (2)O1_3—Zn3_3—O3_3—C4_337.7 (2)
Zn1_1—O3_1—C5_1—C6_150.2 (2)O4_3—Zn3_3—O3_3—C4_3150.92 (17)
C7_1—O4_1—C6_1—C5_1167.6 (2)O7_3—Zn3_3—O3_3—C5_367.28 (18)
Zn1_1—O4_1—C6_1—C5_141.1 (3)O6_3—Zn3_3—O3_3—C5_3112.28 (18)
O3_1—C5_1—C6_1—O4_159.5 (3)O5_3—Zn3_3—O3_3—C5_329.6 (2)
C6_1—O4_1—C7_1—C8_1180.0 (2)O2_3—Zn3_3—O3_3—C5_3148.59 (18)
Zn1_1—O4_1—C7_1—C8_152.4 (2)O1_3—Zn3_3—O3_3—C5_3169.99 (16)
C9_1—O5_1—C8_1—C7_1157.9 (2)O4_3—Zn3_3—O3_3—C5_318.63 (17)
Zn1_1—O5_1—C8_1—C7_121.4 (3)O7_3—Zn3_3—O4_3—C7_3121.03 (16)
O4_1—C7_1—C8_1—O5_146.6 (3)O6_3—Zn3_3—O4_3—C7_357.65 (16)
C8_1—O5_1—C9_1—C10_1153.3 (2)O5_3—Zn3_3—O4_3—C7_331.84 (15)
Zn1_1—O5_1—C9_1—C10_127.5 (3)O2_3—Zn3_3—O4_3—C7_3162.54 (15)
C1_1—O1_1—C10_1—C9_1179.0 (2)O3_3—Zn3_3—O4_3—C7_3141.27 (17)
Zn1_1—O1_1—C10_1—C9_153.8 (2)O1_3—Zn3_3—O4_3—C7_330.5 (2)
O5_1—C9_1—C10_1—O1_151.4 (3)O7_3—Zn3_3—O4_3—C6_3112.43 (18)
O7_2—Zn2_2—O1_2—C10_261.37 (17)O6_3—Zn3_3—O4_3—C6_368.89 (18)
O6_2—Zn2_2—O1_2—C10_2116.04 (18)O5_3—Zn3_3—O4_3—C6_3158.38 (19)
O5_2—Zn2_2—O1_2—C10_227.17 (17)O2_3—Zn3_3—O4_3—C6_336.0 (2)
O2_2—Zn2_2—O1_2—C10_2143.83 (18)O3_3—Zn3_3—O4_3—C6_314.74 (17)
O3_2—Zn2_2—O1_2—C10_2163.86 (16)O1_3—Zn3_3—O4_3—C6_3157.07 (17)
O4_2—Zn2_2—O1_2—C10_226.8 (2)O7_3—Zn3_3—O5_3—C9_395.26 (19)
O7_2—Zn2_2—O1_2—C1_264.28 (17)O6_3—Zn3_3—O5_3—C9_384.35 (19)
O6_2—Zn2_2—O1_2—C1_2118.31 (16)O2_3—Zn3_3—O5_3—C9_317.7 (2)
O5_2—Zn2_2—O1_2—C1_2152.82 (17)O3_3—Zn3_3—O5_3—C9_3165.18 (16)
O2_2—Zn2_2—O1_2—C1_218.18 (15)O1_3—Zn3_3—O5_3—C9_32.86 (17)
O3_2—Zn2_2—O1_2—C1_238.2 (2)O4_3—Zn3_3—O5_3—C9_3176.3 (2)
O4_2—Zn2_2—O1_2—C1_2152.50 (15)O7_3—Zn3_3—O5_3—C8_393.7 (2)
O7_2—Zn2_2—O2_2—C2_2106.99 (18)O6_3—Zn3_3—O5_3—C8_386.7 (2)
O6_2—Zn2_2—O2_2—C2_271.11 (18)O2_3—Zn3_3—O5_3—C8_3171.27 (17)
O5_2—Zn2_2—O2_2—C2_229.2 (2)O3_3—Zn3_3—O5_3—C8_35.8 (3)
O3_2—Zn2_2—O2_2—C2_2153.02 (18)O1_3—Zn3_3—O5_3—C8_3173.9 (2)
O4_2—Zn2_2—O2_2—C2_2175.01 (15)O4_3—Zn3_3—O5_3—C8_35.29 (19)
O1_2—Zn2_2—O2_2—C2_214.67 (16)C10_3—O1_3—C1_3—C2_3170.5 (2)
O7_2—Zn2_2—O2_2—C3_2117.42 (18)Zn3_3—O1_3—C1_3—C2_345.0 (3)
O6_2—Zn2_2—O2_2—C3_264.48 (18)C3_3—O2_3—C2_3—C1_3178.8 (2)
O5_2—Zn2_2—O2_2—C3_2164.79 (17)Zn3_3—O2_3—C2_3—C1_345.8 (3)
O3_2—Zn2_2—O2_2—C3_217.43 (17)O1_3—C1_3—C2_3—O2_358.4 (3)
O4_2—Zn2_2—O2_2—C3_239.4 (2)C2_3—O2_3—C3_3—C4_3179.0 (2)
O1_2—Zn2_2—O2_2—C3_2150.26 (19)Zn3_3—O2_3—C3_3—C4_345.7 (2)
O7_2—Zn2_2—O3_2—C4_265.09 (17)C5_3—O3_3—C4_3—C3_3176.5 (2)
O6_2—Zn2_2—O3_2—C4_2116.34 (17)Zn3_3—O3_3—C4_3—C3_344.8 (2)
O5_2—Zn2_2—O3_2—C4_2162.77 (16)O2_3—C3_3—C4_3—O3_357.5 (3)
O2_2—Zn2_2—O3_2—C4_215.01 (16)C4_3—O3_3—C5_3—C6_3179.3 (2)
O4_2—Zn2_2—O3_2—C4_2151.72 (17)Zn3_3—O3_3—C5_3—C6_347.5 (2)
O1_2—Zn2_2—O3_2—C4_235.1 (2)C7_3—O4_3—C6_3—C5_3168.1 (2)
O7_2—Zn2_2—O3_2—C5_265.84 (18)Zn3_3—O4_3—C6_3—C5_343.8 (3)
O6_2—Zn2_2—O3_2—C5_2112.73 (17)O3_3—C5_3—C6_3—O4_359.3 (3)
O5_2—Zn2_2—O3_2—C5_231.8 (2)C6_3—O4_3—C7_3—C8_3178.6 (2)
O2_2—Zn2_2—O3_2—C5_2145.95 (18)Zn3_3—O4_3—C7_3—C8_353.2 (2)
O4_2—Zn2_2—O3_2—C5_220.79 (16)C9_3—O5_3—C8_3—C7_3150.7 (2)
O1_2—Zn2_2—O3_2—C5_2166.01 (16)Zn3_3—O5_3—C8_3—C7_320.7 (3)
O7_2—Zn2_2—O4_2—C7_2121.96 (16)O4_3—C7_3—C8_3—O5_347.1 (3)
O6_2—Zn2_2—O4_2—C7_255.28 (16)C8_3—O5_3—C9_3—C10_3158.0 (2)
O5_2—Zn2_2—O4_2—C7_232.99 (15)Zn3_3—O5_3—C9_3—C10_330.6 (3)
O2_2—Zn2_2—O4_2—C7_2161.95 (15)C1_3—O1_3—C10_3—C9_3177.5 (2)
O3_2—Zn2_2—O4_2—C7_2140.08 (16)Zn3_3—O1_3—C10_3—C9_351.6 (2)
O1_2—Zn2_2—O4_2—C7_233.3 (2)O5_3—C9_3—C10_3—O1_351.7 (3)
O7_2—Zn2_2—O4_2—C6_2110.59 (18)
(k02169) diaqua(15-crown-5)magnesium(II) nitrate top
Crystal data top
(C10H24O7Mg2+)·2(NO3)F(000) = 2568
Mr = 404.62Dx = 1.494 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 14.601 (3) ÅCell parameters from 12854 reflections
b = 14.182 (3) Åθ = 1.0–27.5°
c = 26.241 (5) ŵ = 0.17 mm1
β = 96.77 (3)°T = 294 K
V = 5396.0 (19) Å3Block, colourless
Z = 120.30 × 0.20 × 0.10 mm
Data collection top
Nonius KappaCCD
diffractometer
9497 independent reflections
Radiation source: fine-focus sealed tube3115 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.081
Detector resolution: 18 pixels mm-1θmax = 25.0°, θmin = 1.4°
ω scans at fixed χ = 55°h = 1717
Absorption correction: multi-scan
SCALEPACK (Otwinowski & Minor, 1997)
k = 1616
Tmin = 0.951, Tmax = 0.983l = 3131
18536 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.048Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.137H atoms treated by a mixture of independent and constrained refinement
S = 0.87 w = 1/[σ2(Fo2) + (0.0513P)2]
where P = (Fo2 + 2Fc2)/3
9497 reflections(Δ/σ)max < 0.001
740 parametersΔρmax = 0.25 e Å3
18 restraintsΔρmin = 0.27 e Å3
Crystal data top
(C10H24O7Mg2+)·2(NO3)V = 5396.0 (19) Å3
Mr = 404.62Z = 12
Monoclinic, P21/cMo Kα radiation
a = 14.601 (3) ŵ = 0.17 mm1
b = 14.182 (3) ÅT = 294 K
c = 26.241 (5) Å0.30 × 0.20 × 0.10 mm
β = 96.77 (3)°
Data collection top
Nonius KappaCCD
diffractometer
9497 independent reflections
Absorption correction: multi-scan
SCALEPACK (Otwinowski & Minor, 1997)
3115 reflections with I > 2σ(I)
Tmin = 0.951, Tmax = 0.983Rint = 0.081
18536 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.04818 restraints
wR(F2) = 0.137H atoms treated by a mixture of independent and constrained refinement
S = 0.87Δρmax = 0.25 e Å3
9497 reflectionsΔρmin = 0.27 e Å3
740 parameters
Special details top

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

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Mg1_10.25566 (7)0.49940 (7)0.00757 (4)0.0333 (5)
O1_10.37515 (17)0.53291 (18)0.03526 (9)0.0402 (7)
O2_10.34310 (18)0.59921 (19)0.05379 (10)0.0439 (8)
O3_10.20308 (19)0.5106 (2)0.08242 (9)0.0453 (8)
O4_10.12089 (18)0.4250 (2)0.00066 (10)0.0499 (8)
O5_10.23358 (18)0.43317 (17)0.06525 (9)0.0422 (7)
O6_10.3226 (2)0.3828 (2)0.03551 (10)0.0500 (9)
H6W1_10.340 (3)0.343 (2)0.0192 (12)0.075*
H6W2_10.340 (3)0.368 (3)0.0628 (8)0.075*
O7_10.1891 (2)0.6148 (2)0.02187 (11)0.0531 (9)
H7W1_10.167 (3)0.619 (3)0.0486 (9)0.080*
H7W2_10.174 (3)0.655 (2)0.0065 (13)0.080*
C1_10.4222 (3)0.6171 (3)0.01795 (15)0.0550 (13)
H1A_10.38660.67210.03010.066*
H1B_10.48190.62020.03060.066*
C2_10.4334 (3)0.6132 (3)0.03960 (16)0.0575 (14)
H2A_10.47370.56160.05190.069*
H2B_10.45960.67170.05400.069*
C3_10.3373 (3)0.5963 (3)0.10767 (14)0.0498 (13)
H3A_10.36370.65290.12420.060*
H3B_10.37010.54200.12310.060*
C4_10.2368 (3)0.5896 (3)0.11326 (15)0.0499 (13)
H4A_10.22770.57960.14890.060*
H4B_10.20510.64690.10120.060*
C5_10.1065 (3)0.4937 (4)0.08092 (16)0.0662 (15)
H5A_10.07160.54730.06610.079*
H5B_10.09020.48310.11520.079*
C6_10.0865 (3)0.4078 (4)0.04838 (17)0.0689 (15)
H6A_10.11660.35310.06510.083*
H6B_10.02070.39610.04290.083*
C7_10.1175 (3)0.3453 (3)0.03269 (17)0.0636 (15)
H7A_10.05450.32310.04040.076*
H7B_10.15470.29430.01660.076*
C8_10.1543 (3)0.3764 (3)0.08059 (16)0.0592 (15)
H8A_10.17110.32220.10000.071*
H8B_10.10820.41270.10190.071*
C9_10.3010 (3)0.4390 (3)0.10039 (14)0.0446 (13)
H9A_10.27150.43720.13550.054*
H9B_10.34400.38680.09520.054*
C10_10.3499 (3)0.5303 (3)0.08984 (14)0.0471 (13)
H10A_10.40430.53340.10770.056*
H10B_10.30980.58280.10090.056*
Mg2_20.24828 (10)0.49977 (12)0.33000 (5)0.0350 (4)
O1_20.12594 (16)0.47087 (18)0.37086 (9)0.0432 (7)
O2_20.15982 (17)0.40249 (18)0.28277 (9)0.0448 (7)
O3_20.30187 (18)0.48786 (19)0.25539 (9)0.0451 (8)
O4_20.38460 (17)0.57077 (18)0.33815 (10)0.0487 (8)
O5_20.27023 (18)0.56418 (17)0.40294 (9)0.0453 (7)
O6_20.1857 (2)0.6192 (2)0.30176 (11)0.0524 (10)
H6W1_20.173 (3)0.660 (3)0.3179 (13)0.079*
H6W2_20.159 (3)0.623 (3)0.2757 (9)0.079*
O7_20.3112 (2)0.3826 (2)0.35928 (11)0.0501 (9)
H7W1_20.342 (3)0.382 (3)0.3847 (10)0.075*
H7W2_20.320 (3)0.337 (2)0.3458 (14)0.075*
C1_20.0765 (3)0.3870 (3)0.35298 (15)0.0585 (14)
H1A_20.01610.38570.36500.070*
H1B_20.11020.33110.36550.070*
C2_20.0673 (3)0.3904 (3)0.29551 (15)0.0603 (13)
H2A_20.04060.33230.28090.072*
H2B_20.02850.44280.28270.072*
C3_20.1674 (3)0.4031 (3)0.22894 (14)0.0526 (13)
H3A_20.13550.45710.21260.063*
H3B_20.14120.34610.21280.063*
C4_20.2684 (3)0.4086 (3)0.22455 (15)0.0516 (13)
H4A_20.29920.35110.23720.062*
H4B_20.27900.41790.18910.062*
C5_20.3995 (3)0.5017 (3)0.25834 (16)0.0615 (14)
H5A_20.41800.51040.22430.074*
H5B_20.43210.44780.27430.074*
C6_20.4198 (3)0.5882 (3)0.29016 (16)0.0628 (15)
H6A_20.48580.59970.29570.075*
H6B_20.38990.64280.27320.075*
C7_20.3888 (3)0.6510 (3)0.37130 (16)0.0591 (14)
H7A_20.35270.70250.35500.071*
H7B_20.45210.67200.37940.071*
C8_20.3501 (3)0.6200 (3)0.41891 (16)0.0564 (14)
H8A_20.39530.58310.44040.068*
H8B_20.33350.67430.43830.068*
C9_20.2015 (3)0.5629 (3)0.43719 (15)0.0497 (13)
H9A_20.16130.61730.43150.060*
H9B_20.22970.56350.47260.060*
C10_20.1482 (3)0.4735 (3)0.42573 (14)0.0531 (13)
H10A_20.18510.41920.43760.064*
H10B_20.09240.47360.44250.064*
Mg3_30.24682 (10)0.50081 (11)0.66328 (5)0.0342 (3)
O1_30.12759 (16)0.46632 (18)0.70603 (9)0.0413 (7)
O2_30.16214 (17)0.39780 (18)0.61815 (9)0.0445 (7)
O3_30.29802 (18)0.49063 (19)0.58871 (9)0.0451 (7)
O4_30.37896 (17)0.58149 (19)0.66839 (10)0.0493 (8)
O5_30.26778 (17)0.56794 (18)0.73571 (9)0.0441 (7)
O6_30.1769 (2)0.6145 (2)0.63416 (11)0.0519 (9)
H6W1_30.162 (3)0.655 (2)0.6500 (12)0.078*
H6W2_30.161 (3)0.626 (3)0.6064 (8)0.078*
O7_30.3177 (2)0.3883 (2)0.69317 (11)0.0499 (9)
H7W1_30.347 (3)0.392 (3)0.7194 (10)0.075*
H7W2_30.335 (3)0.346 (2)0.6800 (14)0.075*
C1_30.0820 (3)0.3807 (3)0.68946 (16)0.0599 (14)
H1A_30.02200.37720.70170.072*
H1B_30.11830.32670.70240.072*
C2_30.0720 (3)0.3828 (3)0.63205 (15)0.0617 (14)
H2A_30.04710.32350.61810.074*
H2B_30.03100.43330.61910.074*
C3_30.1687 (3)0.3977 (3)0.56420 (14)0.0548 (14)
H3A_30.13320.44930.54750.066*
H3B_30.14570.33880.54880.066*
C4_30.2695 (3)0.4095 (3)0.55890 (14)0.0504 (13)
H4A_30.30410.35440.57180.060*
H4B_30.27870.41900.52330.060*
C5_30.3925 (3)0.5152 (4)0.58803 (16)0.0646 (15)
H5A_30.40540.52670.55310.078*
H5B_30.43220.46470.60250.078*
C6_30.4086 (3)0.6022 (3)0.61946 (15)0.0704 (16)
H6A_30.47350.61890.62340.084*
H6B_30.37350.65440.60320.084*
C7_30.3792 (3)0.6609 (3)0.70200 (15)0.0574 (13)
H7A_30.33910.71000.68630.069*
H7B_30.44100.68620.70930.069*
C8_30.3452 (3)0.6270 (3)0.75031 (16)0.0571 (14)
H8A_30.39320.59200.77090.069*
H8B_30.32730.68010.77030.069*
C9_30.2001 (3)0.5635 (3)0.77051 (14)0.0462 (13)
H9A_30.15690.61540.76450.055*
H9B_30.22910.56670.80570.055*
C10_30.1511 (3)0.4708 (3)0.76071 (13)0.0468 (12)
H10A_30.19110.41880.77270.056*
H10B_30.09600.46850.77810.056*
N1_40.0989 (3)0.6795 (3)0.14317 (15)0.0481 (12)
O8_40.0924 (2)0.6054 (2)0.11887 (12)0.0686 (11)
O9_40.1689 (3)0.7288 (2)0.13210 (12)0.0763 (12)
O10_40.0412 (2)0.7030 (2)0.17852 (13)0.0869 (13)
N2_50.0815 (3)0.6856 (3)0.18305 (16)0.0477 (12)
O8_50.0637 (3)0.6147 (3)0.20634 (14)0.0861 (13)
O9_50.1463 (2)0.7357 (3)0.20024 (12)0.0829 (13)
O10_50.0385 (2)0.7055 (2)0.14103 (13)0.0854 (13)
N3_60.0857 (3)0.6846 (3)0.51453 (15)0.0479 (12)
O8_60.0575 (3)0.6135 (3)0.53398 (13)0.0961 (14)
O9_60.1612 (3)0.7184 (3)0.53341 (12)0.0786 (12)
O10_60.0435 (2)0.7214 (2)0.47648 (12)0.0774 (12)
N4_70.4216 (3)0.3136 (3)0.15579 (16)0.0466 (11)
O8_70.4503 (3)0.3824 (3)0.13434 (13)0.0955 (14)
O9_70.3503 (2)0.2740 (2)0.13574 (11)0.0750 (11)
O10_70.4606 (2)0.2835 (2)0.19640 (12)0.0706 (11)
N5_80.4085 (3)0.3184 (3)0.48051 (15)0.0459 (12)
O8_80.4161 (2)0.3904 (2)0.45428 (11)0.0684 (11)
O9_80.3433 (2)0.2643 (2)0.46795 (12)0.0720 (11)
O10_80.4626 (2)0.3020 (2)0.51876 (13)0.0830 (12)
N6_90.4009 (3)0.3210 (3)0.81411 (15)0.0452 (11)
O8_90.4173 (2)0.3943 (3)0.79071 (12)0.0746 (11)
O9_90.3245 (2)0.2822 (2)0.80294 (11)0.0652 (10)
O10_90.4557 (2)0.2893 (2)0.84882 (12)0.0736 (11)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mg1_10.0317 (10)0.0338 (12)0.0347 (8)0.0010 (9)0.0047 (7)0.0025 (8)
O1_10.0411 (18)0.042 (2)0.0377 (17)0.0062 (16)0.0063 (14)0.0012 (15)
O2_10.0403 (19)0.050 (2)0.0414 (18)0.0016 (17)0.0033 (15)0.0060 (16)
O3_10.049 (2)0.046 (2)0.0426 (17)0.0023 (17)0.0109 (15)0.0096 (16)
O4_10.051 (2)0.053 (2)0.0489 (18)0.0122 (16)0.0156 (16)0.0047 (17)
O5_10.0408 (18)0.048 (2)0.0387 (17)0.0095 (16)0.0079 (15)0.0066 (15)
O6_10.066 (2)0.044 (2)0.0391 (17)0.0200 (19)0.0046 (19)0.0005 (17)
O7_10.059 (2)0.056 (3)0.0428 (18)0.019 (2)0.0014 (18)0.0026 (18)
C1_10.050 (3)0.052 (4)0.068 (3)0.018 (3)0.024 (3)0.003 (3)
C2_10.036 (3)0.065 (4)0.071 (3)0.012 (3)0.004 (3)0.015 (3)
C3_10.059 (3)0.046 (3)0.043 (3)0.000 (3)0.001 (3)0.010 (2)
C4_10.064 (4)0.050 (3)0.038 (3)0.012 (3)0.014 (3)0.011 (2)
C5_10.052 (3)0.095 (4)0.057 (3)0.013 (3)0.027 (3)0.012 (3)
C6_10.055 (3)0.091 (4)0.065 (3)0.036 (3)0.024 (3)0.010 (3)
C7_10.069 (4)0.059 (4)0.064 (3)0.024 (3)0.014 (3)0.011 (3)
C8_10.063 (3)0.061 (4)0.053 (3)0.011 (3)0.001 (3)0.021 (3)
C9_10.045 (3)0.055 (4)0.034 (3)0.006 (3)0.004 (2)0.003 (2)
C10_10.047 (3)0.058 (4)0.038 (3)0.001 (3)0.014 (2)0.007 (2)
Mg2_20.0355 (8)0.0327 (8)0.0376 (7)0.0016 (7)0.0076 (6)0.0019 (6)
O1_20.0425 (18)0.050 (2)0.0379 (16)0.0065 (15)0.0068 (13)0.0030 (15)
O2_20.0411 (18)0.050 (2)0.0425 (17)0.0021 (16)0.0035 (15)0.0070 (15)
O3_20.0438 (19)0.047 (2)0.0467 (17)0.0026 (16)0.0124 (15)0.0066 (16)
O4_20.0490 (19)0.048 (2)0.0501 (18)0.0090 (15)0.0099 (16)0.0058 (16)
O5_20.0457 (18)0.048 (2)0.0430 (16)0.0070 (16)0.0105 (15)0.0138 (15)
O6_20.068 (2)0.042 (3)0.045 (2)0.016 (2)0.0016 (19)0.0013 (17)
O7_20.058 (2)0.044 (2)0.0452 (19)0.016 (2)0.0032 (17)0.0052 (17)
C1_20.048 (3)0.065 (4)0.063 (3)0.018 (3)0.009 (3)0.002 (3)
C2_20.050 (3)0.069 (4)0.061 (3)0.017 (3)0.004 (3)0.009 (3)
C3_20.069 (3)0.045 (3)0.042 (3)0.004 (3)0.003 (3)0.010 (2)
C4_20.065 (4)0.049 (3)0.043 (3)0.006 (3)0.014 (3)0.007 (2)
C5_20.045 (3)0.078 (4)0.066 (3)0.009 (3)0.023 (3)0.012 (3)
C6_20.053 (3)0.072 (4)0.066 (3)0.015 (3)0.020 (3)0.001 (3)
C7_20.061 (3)0.056 (3)0.061 (3)0.023 (3)0.010 (3)0.008 (3)
C8_20.049 (3)0.055 (3)0.064 (3)0.017 (3)0.000 (3)0.016 (3)
C9_20.057 (3)0.059 (4)0.034 (3)0.009 (3)0.011 (2)0.002 (3)
C10_20.052 (3)0.066 (4)0.041 (3)0.005 (3)0.009 (2)0.003 (3)
Mg3_30.0350 (8)0.0335 (8)0.0343 (7)0.0012 (7)0.0051 (6)0.0024 (6)
O1_30.0388 (17)0.0467 (19)0.0393 (17)0.0085 (15)0.0084 (13)0.0046 (15)
O2_30.0430 (18)0.052 (2)0.0390 (17)0.0047 (16)0.0088 (14)0.0096 (15)
O3_30.0420 (19)0.050 (2)0.0439 (16)0.0029 (16)0.0080 (15)0.0079 (16)
O4_30.0458 (18)0.054 (2)0.0491 (18)0.0130 (15)0.0110 (15)0.0065 (16)
O5_30.0426 (18)0.050 (2)0.0411 (17)0.0090 (16)0.0089 (15)0.0097 (14)
O6_30.064 (2)0.050 (2)0.0405 (17)0.018 (2)0.000 (2)0.0001 (18)
O7_30.057 (2)0.047 (3)0.0448 (19)0.017 (2)0.0007 (17)0.0045 (17)
C1_30.059 (3)0.054 (4)0.069 (3)0.019 (3)0.021 (3)0.012 (3)
C2_30.049 (3)0.071 (4)0.066 (3)0.015 (3)0.008 (3)0.020 (3)
C3_30.063 (3)0.053 (3)0.047 (3)0.003 (3)0.000 (3)0.020 (2)
C4_30.063 (4)0.054 (3)0.034 (2)0.012 (3)0.004 (2)0.002 (2)
C5_30.055 (4)0.085 (4)0.057 (3)0.014 (3)0.021 (3)0.005 (3)
C6_30.071 (4)0.091 (4)0.056 (3)0.027 (3)0.032 (3)0.003 (3)
C7_30.060 (3)0.055 (3)0.059 (3)0.021 (3)0.011 (3)0.014 (3)
C8_30.053 (3)0.058 (4)0.059 (3)0.019 (3)0.005 (3)0.018 (3)
C9_30.052 (3)0.059 (4)0.028 (2)0.006 (3)0.008 (2)0.005 (2)
C10_30.048 (3)0.054 (3)0.039 (3)0.001 (3)0.006 (2)0.005 (2)
N1_40.052 (3)0.052 (3)0.041 (3)0.007 (3)0.009 (2)0.003 (2)
O8_40.084 (3)0.054 (2)0.068 (2)0.022 (2)0.0069 (19)0.0146 (19)
O9_40.093 (3)0.069 (3)0.066 (2)0.035 (2)0.001 (2)0.007 (2)
O10_40.083 (3)0.097 (3)0.074 (2)0.033 (2)0.022 (2)0.009 (2)
N2_50.058 (3)0.033 (3)0.054 (3)0.002 (3)0.014 (3)0.005 (2)
O8_50.107 (3)0.056 (3)0.100 (3)0.014 (2)0.034 (2)0.017 (2)
O9_50.091 (3)0.090 (3)0.067 (2)0.044 (2)0.006 (2)0.017 (2)
O10_50.091 (3)0.093 (3)0.066 (2)0.029 (2)0.016 (2)0.006 (2)
N3_60.064 (3)0.038 (3)0.045 (3)0.002 (3)0.021 (3)0.006 (2)
O8_60.119 (3)0.067 (3)0.108 (3)0.021 (2)0.036 (2)0.026 (2)
O9_60.081 (3)0.086 (3)0.064 (2)0.022 (2)0.012 (2)0.012 (2)
O10_60.077 (3)0.088 (3)0.063 (2)0.017 (2)0.005 (2)0.019 (2)
N4_70.047 (3)0.043 (3)0.051 (3)0.007 (3)0.011 (2)0.002 (2)
O8_70.124 (3)0.063 (3)0.107 (3)0.021 (2)0.046 (3)0.023 (2)
O9_70.078 (3)0.085 (3)0.058 (2)0.025 (2)0.012 (2)0.007 (2)
O10_70.069 (2)0.073 (3)0.065 (2)0.009 (2)0.0159 (19)0.0117 (19)
N5_80.051 (3)0.042 (3)0.046 (3)0.007 (3)0.010 (2)0.003 (2)
O8_80.085 (3)0.057 (3)0.063 (2)0.021 (2)0.0070 (19)0.0174 (19)
O9_80.089 (3)0.064 (3)0.060 (2)0.035 (2)0.004 (2)0.0014 (19)
O10_80.078 (3)0.082 (3)0.080 (3)0.014 (2)0.028 (2)0.008 (2)
N6_90.054 (3)0.040 (3)0.042 (3)0.002 (3)0.007 (2)0.008 (2)
O8_90.096 (3)0.057 (3)0.071 (2)0.022 (2)0.011 (2)0.015 (2)
O9_90.067 (2)0.060 (3)0.064 (2)0.015 (2)0.0110 (19)0.0052 (18)
O10_90.062 (2)0.083 (3)0.071 (2)0.022 (2)0.0128 (19)0.010 (2)
Geometric parameters (Å, º) top
Mg1_1—O7_12.011 (3)C5_2—H5A_20.9700
Mg1_1—O6_12.015 (3)C5_2—H5B_20.9700
Mg1_1—O5_12.119 (2)C6_2—H6A_20.9700
Mg1_1—O2_12.177 (3)C6_2—H6B_20.9700
Mg1_1—O3_12.197 (3)C7_2—C8_21.497 (5)
Mg1_1—O4_12.221 (3)C7_2—H7A_20.9700
Mg1_1—O1_12.235 (3)C7_2—H7B_20.9700
O1_1—C1_11.424 (4)C8_2—H8A_20.9700
O1_1—C10_11.437 (4)C8_2—H8B_20.9700
O2_1—C2_11.426 (4)C9_2—C10_21.500 (5)
O2_1—C3_11.427 (4)C9_2—H9A_20.9700
O3_1—C5_11.427 (4)C9_2—H9B_20.9700
O3_1—C4_11.435 (4)C10_2—H10A_20.9700
O4_1—C6_11.424 (4)C10_2—H10B_20.9700
O4_1—C7_11.427 (4)Mg3_3—O7_32.011 (3)
O5_1—C8_11.428 (4)Mg3_3—O6_32.011 (3)
O5_1—C9_11.428 (4)Mg3_3—O5_32.116 (3)
O6_1—H6W1_10.77 (2)Mg3_3—O2_32.172 (3)
O6_1—H6W2_10.76 (2)Mg3_3—O3_32.180 (3)
O7_1—H7W1_10.74 (2)Mg3_3—O4_32.234 (3)
O7_1—H7W2_10.75 (2)Mg3_3—O1_32.234 (3)
C1_1—C2_11.501 (5)O1_3—C1_31.427 (4)
C1_1—H1A_10.9700O1_3—C10_31.437 (4)
C1_1—H1B_10.9700O2_3—C2_31.422 (4)
C2_1—H2A_10.9700O2_3—C3_31.430 (4)
C2_1—H2B_10.9700O3_3—C4_31.426 (4)
C3_1—C4_11.495 (5)O3_3—C5_31.425 (4)
C3_1—H3A_10.9700O4_3—C7_31.430 (4)
C3_1—H3B_10.9700O4_3—C6_31.433 (4)
C4_1—H4A_10.9700O5_3—C8_31.423 (4)
C4_1—H4B_10.9700O5_3—C9_31.424 (4)
C5_1—C6_11.497 (6)O6_3—H6W1_30.75 (2)
C5_1—H5A_10.9700O6_3—H6W2_30.75 (2)
C5_1—H5B_10.9700O7_3—H7W1_30.77 (2)
C6_1—H6A_10.9700O7_3—H7W2_30.75 (2)
C6_1—H6B_10.9700C1_3—C2_31.497 (5)
C7_1—C8_11.491 (5)C1_3—H1A_30.9700
C7_1—H7A_10.9700C1_3—H1B_30.9700
C7_1—H7B_10.9700C2_3—H2A_30.9700
C8_1—H8A_10.9700C2_3—H2B_30.9700
C8_1—H8B_10.9700C3_3—C4_31.504 (5)
C9_1—C10_11.489 (5)C3_3—H3A_30.9700
C9_1—H9A_10.9700C3_3—H3B_30.9700
C9_1—H9B_10.9700C4_3—H4A_30.9700
C10_1—H10A_10.9700C4_3—H4B_30.9700
C10_1—H10B_10.9700C5_3—C6_31.487 (6)
Mg2_2—O7_22.008 (3)C5_3—H5A_30.9700
Mg2_2—O6_22.023 (3)C5_3—H5B_30.9700
Mg2_2—O5_22.111 (3)C6_3—H6A_30.9700
Mg2_2—O2_22.175 (3)C6_3—H6B_30.9700
Mg2_2—O3_22.199 (3)C7_3—C8_31.494 (5)
Mg2_2—O4_22.218 (3)C7_3—H7A_30.9700
Mg2_2—O1_22.227 (3)C7_3—H7B_30.9700
O1_2—C10_21.439 (4)C8_3—H8A_30.9700
O1_2—C1_21.441 (4)C8_3—H8B_30.9700
O2_2—C3_21.430 (4)C9_3—C10_31.504 (5)
O2_2—C2_21.440 (4)C9_3—H9A_30.9700
O3_2—C5_21.431 (4)C9_3—H9B_30.9700
O3_2—C4_21.437 (4)C10_3—H10A_30.9700
O4_2—C7_21.429 (4)C10_3—H10B_30.9700
O4_2—C6_21.437 (4)N1_4—O10_41.224 (4)
O5_2—C9_21.424 (4)N1_4—O8_41.239 (4)
O5_2—C8_21.431 (4)N1_4—O9_41.244 (4)
O6_2—H6W1_20.75 (2)N2_5—O8_51.221 (4)
O6_2—H6W2_20.75 (2)N2_5—O9_51.225 (4)
O7_2—H7W1_20.76 (2)N2_5—O10_51.235 (4)
O7_2—H7W2_20.75 (2)N3_6—O8_61.224 (4)
C1_2—C2_21.499 (5)N3_6—O10_61.227 (4)
C1_2—H1A_20.9700N3_6—O9_61.249 (4)
C1_2—H1B_20.9700N4_7—O8_71.224 (4)
C2_2—H2A_20.9700N4_7—O10_71.225 (4)
C2_2—H2B_20.9700N4_7—O9_71.243 (4)
C3_2—C4_21.494 (5)N5_8—O10_81.224 (4)
C3_2—H3A_20.9700N5_8—O9_81.237 (4)
C3_2—H3B_20.9700N5_8—O8_81.243 (4)
C4_2—H4A_20.9700N6_9—O10_91.224 (4)
C4_2—H4B_20.9700N6_9—O8_91.245 (4)
C5_2—C6_21.494 (5)N6_9—O9_91.248 (4)
O7_1—Mg1_1—O6_1178.76 (12)O3_2—C4_2—C3_2105.7 (3)
O7_1—Mg1_1—O5_189.94 (12)O3_2—C4_2—H4A_2110.6
O6_1—Mg1_1—O5_188.85 (11)C3_2—C4_2—H4A_2110.6
O7_1—Mg1_1—O2_184.84 (13)O3_2—C4_2—H4B_2110.6
O6_1—Mg1_1—O2_195.95 (12)C3_2—C4_2—H4B_2110.6
O5_1—Mg1_1—O2_1143.83 (12)H4A_2—C4_2—H4B_2108.7
O7_1—Mg1_1—O3_194.61 (12)O3_2—C5_2—C6_2105.9 (3)
O6_1—Mg1_1—O3_186.55 (11)O3_2—C5_2—H5A_2110.6
O5_1—Mg1_1—O3_1143.70 (12)C6_2—C5_2—H5A_2110.6
O2_1—Mg1_1—O3_172.46 (11)O3_2—C5_2—H5B_2110.6
O7_1—Mg1_1—O4_188.37 (14)C6_2—C5_2—H5B_2110.6
O6_1—Mg1_1—O4_191.54 (13)H5A_2—C5_2—H5B_2108.7
O5_1—Mg1_1—O4_171.15 (11)O4_2—C6_2—C5_2106.3 (4)
O2_1—Mg1_1—O4_1144.09 (12)O4_2—C6_2—H6A_2110.5
O3_1—Mg1_1—O4_173.01 (11)C5_2—C6_2—H6A_2110.5
O7_1—Mg1_1—O1_190.26 (13)O4_2—C6_2—H6B_2110.5
O6_1—Mg1_1—O1_189.06 (12)C5_2—C6_2—H6B_2110.5
O5_1—Mg1_1—O1_171.68 (10)H6A_2—C6_2—H6B_2108.7
O2_1—Mg1_1—O1_172.58 (10)O4_2—C7_2—C8_2106.3 (3)
O3_1—Mg1_1—O1_1144.08 (12)O4_2—C7_2—H7A_2110.5
O4_1—Mg1_1—O1_1142.80 (12)C8_2—C7_2—H7A_2110.5
C1_1—O1_1—C10_1113.4 (3)O4_2—C7_2—H7B_2110.5
C1_1—O1_1—Mg1_1113.2 (2)C8_2—C7_2—H7B_2110.5
C10_1—O1_1—Mg1_1111.8 (2)H7A_2—C7_2—H7B_2108.7
C2_1—O2_1—C3_1115.3 (3)O5_2—C8_2—C7_2107.0 (3)
C2_1—O2_1—Mg1_1116.4 (2)O5_2—C8_2—H8A_2110.3
C3_1—O2_1—Mg1_1115.7 (2)C7_2—C8_2—H8A_2110.3
C5_1—O3_1—C4_1114.8 (3)O5_2—C8_2—H8B_2110.3
C5_1—O3_1—Mg1_1114.3 (2)C7_2—C8_2—H8B_2110.3
C4_1—O3_1—Mg1_1115.3 (2)H8A_2—C8_2—H8B_2108.6
C6_1—O4_1—C7_1114.4 (3)O5_2—C9_2—C10_2105.8 (3)
C6_1—O4_1—Mg1_1114.2 (2)O5_2—C9_2—H9A_2110.6
C7_1—O4_1—Mg1_1113.1 (2)C10_2—C9_2—H9A_2110.6
C8_1—O5_1—C9_1116.6 (3)O5_2—C9_2—H9B_2110.6
C8_1—O5_1—Mg1_1122.4 (2)C10_2—C9_2—H9B_2110.6
C9_1—O5_1—Mg1_1120.9 (2)H9A_2—C9_2—H9B_2108.7
Mg1_1—O6_1—H6W1_1125 (3)O1_2—C10_2—C9_2105.8 (3)
Mg1_1—O6_1—H6W2_1132 (3)O1_2—C10_2—H10A_2110.6
H6W1_1—O6_1—H6W2_1103 (3)C9_2—C10_2—H10A_2110.6
Mg1_1—O7_1—H7W1_1124 (3)O1_2—C10_2—H10B_2110.6
Mg1_1—O7_1—H7W2_1125 (3)C9_2—C10_2—H10B_2110.6
H7W1_1—O7_1—H7W2_1109 (3)H10A_2—C10_2—H10B_2108.7
O1_1—C1_1—C2_1106.4 (3)O7_3—Mg3_3—O6_3179.19 (17)
O1_1—C1_1—H1A_1110.5O7_3—Mg3_3—O5_389.63 (12)
C2_1—C1_1—H1A_1110.5O6_3—Mg3_3—O5_389.63 (13)
O1_1—C1_1—H1B_1110.5O7_3—Mg3_3—O2_384.98 (13)
C2_1—C1_1—H1B_1110.5O6_3—Mg3_3—O2_395.82 (13)
H1A_1—C1_1—H1B_1108.6O5_3—Mg3_3—O2_3143.62 (13)
O2_1—C2_1—C1_1105.9 (3)O7_3—Mg3_3—O3_394.72 (13)
O2_1—C2_1—H2A_1110.6O6_3—Mg3_3—O3_385.68 (12)
C1_1—C2_1—H2A_1110.6O5_3—Mg3_3—O3_3143.85 (13)
O2_1—C2_1—H2B_1110.6O2_3—Mg3_3—O3_372.52 (11)
C1_1—C2_1—H2B_1110.6O7_3—Mg3_3—O4_388.97 (14)
H2A_1—C2_1—H2B_1108.7O6_3—Mg3_3—O4_390.48 (15)
O2_1—C3_1—C4_1105.8 (3)O5_3—Mg3_3—O4_371.52 (11)
O2_1—C3_1—H3A_1110.6O2_3—Mg3_3—O4_3144.03 (12)
C4_1—C3_1—H3A_1110.6O3_3—Mg3_3—O4_372.70 (11)
O2_1—C3_1—H3B_1110.6O7_3—Mg3_3—O1_391.49 (14)
C4_1—C3_1—H3B_1110.6O6_3—Mg3_3—O1_388.60 (14)
H3A_1—C3_1—H3B_1108.7O5_3—Mg3_3—O1_371.70 (11)
O3_1—C4_1—C3_1105.7 (3)O2_3—Mg3_3—O1_372.51 (10)
O3_1—C4_1—H4A_1110.6O3_3—Mg3_3—O1_3143.74 (12)
C3_1—C4_1—H4A_1110.6O4_3—Mg3_3—O1_3143.21 (12)
O3_1—C4_1—H4B_1110.6C1_3—O1_3—C10_3113.0 (3)
C3_1—C4_1—H4B_1110.6C1_3—O1_3—Mg3_3113.3 (2)
H4A_1—C4_1—H4B_1108.7C10_3—O1_3—Mg3_3112.5 (2)
O3_1—C5_1—C6_1106.1 (4)C2_3—O2_3—C3_3115.2 (3)
O3_1—C5_1—H5A_1110.5C2_3—O2_3—Mg3_3116.4 (2)
C6_1—C5_1—H5A_1110.5C3_3—O2_3—Mg3_3116.1 (2)
O3_1—C5_1—H5B_1110.5C4_3—O3_3—C5_3114.3 (3)
C6_1—C5_1—H5B_1110.5C4_3—O3_3—Mg3_3115.9 (2)
H5A_1—C5_1—H5B_1108.7C5_3—O3_3—Mg3_3115.5 (2)
O4_1—C6_1—C5_1107.3 (4)C7_3—O4_3—C6_3114.3 (3)
O4_1—C6_1—H6A_1110.3C7_3—O4_3—Mg3_3112.3 (2)
C5_1—C6_1—H6A_1110.3C6_3—O4_3—Mg3_3113.7 (2)
O4_1—C6_1—H6B_1110.3C8_3—O5_3—C9_3116.3 (3)
C5_1—C6_1—H6B_1110.3C8_3—O5_3—Mg3_3122.2 (2)
H6A_1—C6_1—H6B_1108.5C9_3—O5_3—Mg3_3121.2 (2)
O4_1—C7_1—C8_1107.0 (3)Mg3_3—O6_3—H6W1_3125 (3)
O4_1—C7_1—H7A_1110.3Mg3_3—O6_3—H6W2_3128 (3)
C8_1—C7_1—H7A_1110.3H6W1_3—O6_3—H6W2_3107 (3)
O4_1—C7_1—H7B_1110.3Mg3_3—O7_3—H7W1_3120 (3)
C8_1—C7_1—H7B_1110.3Mg3_3—O7_3—H7W2_3130 (3)
H7A_1—C7_1—H7B_1108.6H7W1_3—O7_3—H7W2_3107 (3)
O5_1—C8_1—C7_1106.9 (3)O1_3—C1_3—C2_3106.1 (4)
O5_1—C8_1—H8A_1110.4O1_3—C1_3—H1A_3110.5
C7_1—C8_1—H8A_1110.3C2_3—C1_3—H1A_3110.5
O5_1—C8_1—H8B_1110.4O1_3—C1_3—H1B_3110.5
C7_1—C8_1—H8B_1110.4C2_3—C1_3—H1B_3110.5
H8A_1—C8_1—H8B_1108.6H1A_3—C1_3—H1B_3108.7
O5_1—C9_1—C10_1106.4 (3)O2_3—C2_3—C1_3106.1 (3)
O5_1—C9_1—H9A_1110.5O2_3—C2_3—H2A_3110.5
C10_1—C9_1—H9A_1110.5C1_3—C2_3—H2A_3110.5
O5_1—C9_1—H9B_1110.5O2_3—C2_3—H2B_3110.5
C10_1—C9_1—H9B_1110.5C1_3—C2_3—H2B_3110.5
H9A_1—C9_1—H9B_1108.6H2A_3—C2_3—H2B_3108.7
O1_1—C10_1—C9_1105.6 (3)O2_3—C3_3—C4_3105.8 (3)
O1_1—C10_1—H10A_1110.6O2_3—C3_3—H3A_3110.6
C9_1—C10_1—H10A_1110.6C4_3—C3_3—H3A_3110.6
O1_1—C10_1—H10B_1110.6O2_3—C3_3—H3B_3110.6
C9_1—C10_1—H10B_1110.6C4_3—C3_3—H3B_3110.6
H10A_1—C10_1—H10B_1108.7H3A_3—C3_3—H3B_3108.7
O7_2—Mg2_2—O6_2178.90 (16)O3_3—C4_3—C3_3105.4 (3)
O7_2—Mg2_2—O5_289.86 (12)O3_3—C4_3—H4A_3110.7
O6_2—Mg2_2—O5_289.06 (13)C3_3—C4_3—H4A_3110.7
O7_2—Mg2_2—O2_284.67 (13)O3_3—C4_3—H4B_3110.7
O6_2—Mg2_2—O2_296.32 (13)C3_3—C4_3—H4B_3110.7
O5_2—Mg2_2—O2_2143.86 (13)H4A_3—C4_3—H4B_3108.8
O7_2—Mg2_2—O3_294.72 (13)O3_3—C5_3—C6_3106.6 (4)
O6_2—Mg2_2—O3_286.04 (12)O3_3—C5_3—H5A_3110.4
O5_2—Mg2_2—O3_2143.97 (13)C6_3—C5_3—H5A_3110.4
O2_2—Mg2_2—O3_272.16 (11)O3_3—C5_3—H5B_3110.4
O7_2—Mg2_2—O4_288.51 (13)C6_3—C5_3—H5B_3110.4
O6_2—Mg2_2—O4_290.96 (14)H5A_3—C5_3—H5B_3108.6
O5_2—Mg2_2—O4_271.19 (11)O4_3—C6_3—C5_3106.4 (4)
O2_2—Mg2_2—O4_2143.97 (12)O4_3—C6_3—H6A_3110.5
O3_2—Mg2_2—O4_273.22 (11)C5_3—C6_3—H6A_3110.5
O7_2—Mg2_2—O1_291.15 (14)O4_3—C6_3—H6B_3110.5
O6_2—Mg2_2—O1_288.69 (14)C5_3—C6_3—H6B_3110.5
O5_2—Mg2_2—O1_271.80 (11)H6A_3—C6_3—H6B_3108.6
O2_2—Mg2_2—O1_272.63 (10)O4_3—C7_3—C8_3107.1 (3)
O3_2—Mg2_2—O1_2143.55 (12)O4_3—C7_3—H7A_3110.3
O4_2—Mg2_2—O1_2142.99 (11)C8_3—C7_3—H7A_3110.3
C10_2—O1_2—C1_2113.1 (3)O4_3—C7_3—H7B_3110.3
C10_2—O1_2—Mg2_2112.2 (2)C8_3—C7_3—H7B_3110.3
C1_2—O1_2—Mg2_2113.2 (2)H7A_3—C7_3—H7B_3108.6
C3_2—O2_2—C2_2114.5 (3)O5_3—C8_3—C7_3107.1 (3)
C3_2—O2_2—Mg2_2116.7 (2)O5_3—C8_3—H8A_3110.3
C2_2—O2_2—Mg2_2117.0 (2)C7_3—C8_3—H8A_3110.3
C5_2—O3_2—C4_2114.1 (3)O5_3—C8_3—H8B_3110.3
C5_2—O3_2—Mg2_2113.4 (2)C7_3—C8_3—H8B_3110.3
C4_2—O3_2—Mg2_2115.4 (2)H8A_3—C8_3—H8B_3108.6
C7_2—O4_2—C6_2113.7 (3)O5_3—C9_3—C10_3106.3 (3)
C7_2—O4_2—Mg2_2113.2 (2)O5_3—C9_3—H9A_3110.5
C6_2—O4_2—Mg2_2113.8 (2)C10_3—C9_3—H9A_3110.5
C9_2—O5_2—C8_2115.7 (3)O5_3—C9_3—H9B_3110.5
C9_2—O5_2—Mg2_2121.6 (2)C10_3—C9_3—H9B_3110.5
C8_2—O5_2—Mg2_2122.4 (2)H9A_3—C9_3—H9B_3108.7
Mg2_2—O6_2—H6W1_2124 (3)O1_3—C10_3—C9_3105.2 (3)
Mg2_2—O6_2—H6W2_2125 (3)O1_3—C10_3—H10A_3110.7
H6W1_2—O6_2—H6W2_2108 (3)C9_3—C10_3—H10A_3110.7
Mg2_2—O7_2—H7W1_2122 (3)O1_3—C10_3—H10B_3110.7
Mg2_2—O7_2—H7W2_2129 (3)C9_3—C10_3—H10B_3110.7
H7W1_2—O7_2—H7W2_2107 (3)H10A_3—C10_3—H10B_3108.8
O1_2—C1_2—C2_2106.5 (3)O10_4—N1_4—O8_4122.2 (5)
O1_2—C1_2—H1A_2110.4O10_4—N1_4—O9_4119.9 (5)
C2_2—C1_2—H1A_2110.4O8_4—N1_4—O9_4117.9 (4)
O1_2—C1_2—H1B_2110.4O8_5—N2_5—O9_5119.6 (5)
C2_2—C1_2—H1B_2110.4O8_5—N2_5—O10_5121.2 (5)
H1A_2—C1_2—H1B_2108.6O9_5—N2_5—O10_5119.1 (5)
O2_2—C2_2—C1_2105.2 (3)O8_6—N3_6—O10_6121.9 (5)
O2_2—C2_2—H2A_2110.7O8_6—N3_6—O9_6118.4 (5)
C1_2—C2_2—H2A_2110.7O10_6—N3_6—O9_6119.6 (5)
O2_2—C2_2—H2B_2110.7O8_7—N4_7—O10_7121.9 (5)
C1_2—C2_2—H2B_2110.7O8_7—N4_7—O9_7118.7 (4)
H2A_2—C2_2—H2B_2108.8O10_7—N4_7—O9_7119.4 (5)
O2_2—C3_2—C4_2105.6 (3)O10_8—N5_8—O9_8120.1 (5)
O2_2—C3_2—H3A_2110.6O10_8—N5_8—O8_8121.3 (5)
C4_2—C3_2—H3A_2110.6O9_8—N5_8—O8_8118.5 (4)
O2_2—C3_2—H3B_2110.6O10_9—N6_9—O8_9121.8 (5)
C4_2—C3_2—H3B_2110.6O10_9—N6_9—O9_9120.1 (5)
H3A_2—C3_2—H3B_2108.8O8_9—N6_9—O9_9118.1 (4)
O7_1—Mg1_1—O1_1—C1_166.4 (3)O6_2—Mg2_2—O4_2—C6_272.2 (3)
O6_1—Mg1_1—O1_1—C1_1114.6 (3)O5_2—Mg2_2—O4_2—C6_2160.9 (3)
O5_1—Mg1_1—O1_1—C1_1156.3 (3)O2_2—Mg2_2—O4_2—C6_229.9 (4)
O2_1—Mg1_1—O1_1—C1_118.1 (2)O3_2—Mg2_2—O4_2—C6_213.3 (3)
O3_1—Mg1_1—O1_1—C1_131.8 (3)O1_2—Mg2_2—O4_2—C6_2161.3 (3)
O4_1—Mg1_1—O1_1—C1_1154.0 (2)O7_2—Mg2_2—O5_2—C9_295.0 (3)
O7_1—Mg1_1—O1_1—C10_163.2 (3)O6_2—Mg2_2—O5_2—C9_285.2 (3)
O6_1—Mg1_1—O1_1—C10_1115.8 (2)O2_2—Mg2_2—O5_2—C9_214.3 (4)
O5_1—Mg1_1—O1_1—C10_126.7 (2)O3_2—Mg2_2—O5_2—C9_2167.2 (3)
O2_1—Mg1_1—O1_1—C10_1147.7 (3)O4_2—Mg2_2—O5_2—C9_2176.5 (3)
O3_1—Mg1_1—O1_1—C10_1161.4 (2)O1_2—Mg2_2—O5_2—C9_23.7 (3)
O4_1—Mg1_1—O1_1—C10_124.5 (3)O7_2—Mg2_2—O5_2—C8_291.8 (3)
O7_1—Mg1_1—O2_1—C2_1106.0 (3)O6_2—Mg2_2—O5_2—C8_288.0 (3)
O6_1—Mg1_1—O2_1—C2_173.0 (3)O2_2—Mg2_2—O5_2—C8_2172.5 (3)
O5_1—Mg1_1—O2_1—C2_123.2 (3)O3_2—Mg2_2—O5_2—C8_26.0 (4)
O3_1—Mg1_1—O2_1—C2_1157.5 (3)O4_2—Mg2_2—O5_2—C8_23.3 (3)
O4_1—Mg1_1—O2_1—C2_1174.0 (2)O1_2—Mg2_2—O5_2—C8_2176.9 (3)
O1_1—Mg1_1—O2_1—C2_114.1 (3)C10_2—O1_2—C1_2—C2_2174.4 (3)
O7_1—Mg1_1—O2_1—C3_1113.7 (3)Mg2_2—O1_2—C1_2—C2_245.3 (4)
O6_1—Mg1_1—O2_1—C3_167.3 (3)C3_2—O2_2—C2_2—C1_2177.2 (3)
O5_1—Mg1_1—O2_1—C3_1163.5 (2)Mg2_2—O2_2—C2_2—C1_241.1 (4)
O3_1—Mg1_1—O2_1—C3_117.2 (2)O1_2—C1_2—C2_2—O2_254.0 (4)
O4_1—Mg1_1—O2_1—C3_133.7 (3)C2_2—O2_2—C3_2—C4_2175.6 (3)
O1_1—Mg1_1—O2_1—C3_1154.4 (3)Mg2_2—O2_2—C3_2—C4_242.5 (4)
O7_1—Mg1_1—O3_1—C5_168.1 (3)C5_2—O3_2—C4_2—C3_2176.8 (3)
O6_1—Mg1_1—O3_1—C5_1111.5 (3)Mg2_2—O3_2—C4_2—C3_242.8 (4)
O5_1—Mg1_1—O3_1—C5_128.1 (4)O2_2—C3_2—C4_2—O3_252.6 (4)
O2_1—Mg1_1—O3_1—C5_1151.2 (3)C4_2—O3_2—C5_2—C6_2178.1 (3)
O4_1—Mg1_1—O3_1—C5_118.8 (3)Mg2_2—O3_2—C5_2—C6_247.0 (4)
O1_1—Mg1_1—O3_1—C5_1164.9 (3)C7_2—O4_2—C6_2—C5_2173.2 (3)
O7_1—Mg1_1—O3_1—C4_168.2 (3)Mg2_2—O4_2—C6_2—C5_241.6 (4)
O6_1—Mg1_1—O3_1—C4_1112.3 (3)O3_2—C5_2—C6_2—O4_256.5 (4)
O5_1—Mg1_1—O3_1—C4_1164.4 (2)C6_2—O4_2—C7_2—C8_2179.7 (3)
O2_1—Mg1_1—O3_1—C4_114.9 (2)Mg2_2—O4_2—C7_2—C8_248.4 (4)
O4_1—Mg1_1—O3_1—C4_1155.1 (3)C9_2—O5_2—C8_2—C7_2152.9 (3)
O1_1—Mg1_1—O3_1—C4_128.7 (3)Mg2_2—O5_2—C8_2—C7_220.7 (4)
O7_1—Mg1_1—O4_1—C6_1108.2 (3)O4_2—C7_2—C8_2—O5_242.6 (4)
O6_1—Mg1_1—O4_1—C6_173.1 (3)C8_2—O5_2—C9_2—C10_2156.3 (3)
O5_1—Mg1_1—O4_1—C6_1161.3 (3)Mg2_2—O5_2—C9_2—C10_230.0 (4)
O2_1—Mg1_1—O4_1—C6_129.3 (4)C1_2—O1_2—C10_2—C9_2178.2 (3)
O3_1—Mg1_1—O4_1—C6_112.9 (3)Mg2_2—O1_2—C10_2—C9_248.6 (4)
O1_1—Mg1_1—O4_1—C6_1163.5 (3)O5_2—C9_2—C10_2—O1_248.6 (4)
O7_1—Mg1_1—O4_1—C7_1118.6 (3)O7_3—Mg3_3—O1_3—C1_366.5 (3)
O6_1—Mg1_1—O4_1—C7_160.1 (3)O6_3—Mg3_3—O1_3—C1_3114.3 (3)
O5_1—Mg1_1—O4_1—C7_128.1 (2)O5_3—Mg3_3—O1_3—C1_3155.6 (3)
O2_1—Mg1_1—O4_1—C7_1162.5 (2)O2_3—Mg3_3—O1_3—C1_317.8 (2)
O3_1—Mg1_1—O4_1—C7_1146.1 (3)O3_3—Mg3_3—O1_3—C1_333.6 (4)
O1_1—Mg1_1—O4_1—C7_130.3 (3)O4_3—Mg3_3—O1_3—C1_3156.7 (3)
O7_1—Mg1_1—O5_1—C8_190.8 (3)O7_3—Mg3_3—O1_3—C10_363.3 (2)
O6_1—Mg1_1—O5_1—C8_189.5 (3)O6_3—Mg3_3—O1_3—C10_3115.9 (3)
O2_1—Mg1_1—O5_1—C8_1172.0 (3)O5_3—Mg3_3—O1_3—C10_325.9 (2)
O3_1—Mg1_1—O5_1—C8_16.9 (4)O2_3—Mg3_3—O1_3—C10_3147.5 (2)
O4_1—Mg1_1—O5_1—C8_12.5 (3)O3_3—Mg3_3—O1_3—C10_3163.3 (2)
O1_1—Mg1_1—O5_1—C8_1178.9 (3)O4_3—Mg3_3—O1_3—C10_327.0 (3)
O7_1—Mg1_1—O5_1—C9_192.9 (3)O7_3—Mg3_3—O2_3—C2_3107.6 (3)
O6_1—Mg1_1—O5_1—C9_186.7 (3)O6_3—Mg3_3—O2_3—C2_372.3 (3)
O2_1—Mg1_1—O5_1—C9_111.8 (3)O5_3—Mg3_3—O2_3—C2_325.0 (4)
O3_1—Mg1_1—O5_1—C9_1169.3 (2)O3_3—Mg3_3—O2_3—C2_3155.9 (3)
O4_1—Mg1_1—O5_1—C9_1178.8 (3)O4_3—Mg3_3—O2_3—C2_3171.2 (3)
O1_1—Mg1_1—O5_1—C9_12.7 (3)O1_3—Mg3_3—O2_3—C2_314.4 (3)
C10_1—O1_1—C1_1—C2_1173.6 (3)O7_3—Mg3_3—O2_3—C3_3111.8 (3)
Mg1_1—O1_1—C1_1—C2_144.8 (4)O6_3—Mg3_3—O2_3—C3_368.3 (3)
C3_1—O2_1—C2_1—C1_1178.2 (3)O5_3—Mg3_3—O2_3—C3_3165.6 (3)
Mg1_1—O2_1—C2_1—C1_141.4 (4)O3_3—Mg3_3—O2_3—C3_315.3 (3)
O1_1—C1_1—C2_1—O2_154.4 (4)O4_3—Mg3_3—O2_3—C3_330.6 (4)
C2_1—O2_1—C3_1—C4_1175.2 (3)O1_3—Mg3_3—O2_3—C3_3155.0 (3)
Mg1_1—O2_1—C3_1—C4_144.1 (4)O7_3—Mg3_3—O3_3—C4_366.4 (3)
C5_1—O3_1—C4_1—C3_1177.8 (3)O6_3—Mg3_3—O3_3—C4_3114.3 (3)
Mg1_1—O3_1—C4_1—C3_141.8 (4)O5_3—Mg3_3—O3_3—C4_3162.3 (3)
O2_1—C3_1—C4_1—O3_153.3 (4)O2_3—Mg3_3—O3_3—C4_316.8 (2)
C4_1—O3_1—C5_1—C6_1178.4 (3)O4_3—Mg3_3—O3_3—C4_3153.8 (3)
Mg1_1—O3_1—C5_1—C6_145.1 (4)O1_3—Mg3_3—O3_3—C4_332.6 (3)
C7_1—O4_1—C6_1—C5_1172.7 (4)O7_3—Mg3_3—O3_3—C5_371.1 (3)
Mg1_1—O4_1—C6_1—C5_140.1 (4)O6_3—Mg3_3—O3_3—C5_3108.2 (3)
O3_1—C5_1—C6_1—O4_154.2 (5)O5_3—Mg3_3—O3_3—C5_324.7 (4)
C6_1—O4_1—C7_1—C8_1179.1 (4)O2_3—Mg3_3—O3_3—C5_3154.3 (3)
Mg1_1—O4_1—C7_1—C8_147.8 (4)O4_3—Mg3_3—O3_3—C5_316.3 (3)
C9_1—O5_1—C8_1—C7_1155.1 (3)O1_3—Mg3_3—O3_3—C5_3170.1 (3)
Mg1_1—O5_1—C8_1—C7_121.3 (4)O7_3—Mg3_3—O4_3—C7_3117.5 (3)
O4_1—C7_1—C8_1—O5_142.7 (5)O6_3—Mg3_3—O4_3—C7_361.9 (3)
C8_1—O5_1—C9_1—C10_1154.1 (3)O5_3—Mg3_3—O4_3—C7_327.6 (2)
Mg1_1—O5_1—C9_1—C10_129.5 (4)O2_3—Mg3_3—O4_3—C7_3162.5 (2)
C1_1—O1_1—C10_1—C9_1179.2 (3)O3_3—Mg3_3—O4_3—C7_3147.2 (3)
Mg1_1—O1_1—C10_1—C9_149.8 (3)O1_3—Mg3_3—O4_3—C7_326.4 (3)
O5_1—C9_1—C10_1—O1_149.3 (4)O7_3—Mg3_3—O4_3—C6_3110.7 (3)
O7_2—Mg2_2—O1_2—C10_263.8 (3)O6_3—Mg3_3—O4_3—C6_369.9 (3)
O6_2—Mg2_2—O1_2—C10_2115.1 (3)O5_3—Mg3_3—O4_3—C6_3159.4 (3)
O5_2—Mg2_2—O1_2—C10_225.7 (2)O2_3—Mg3_3—O4_3—C6_330.7 (4)
O2_2—Mg2_2—O1_2—C10_2147.9 (3)O3_3—Mg3_3—O4_3—C6_315.4 (3)
O3_2—Mg2_2—O1_2—C10_2163.4 (3)O1_3—Mg3_3—O4_3—C6_3158.2 (3)
O4_2—Mg2_2—O1_2—C10_225.2 (3)O7_3—Mg3_3—O5_3—C8_390.7 (3)
O7_2—Mg2_2—O1_2—C1_265.7 (3)O6_3—Mg3_3—O5_3—C8_389.0 (3)
O6_2—Mg2_2—O1_2—C1_2115.4 (2)O2_3—Mg3_3—O5_3—C8_3171.7 (3)
O5_2—Mg2_2—O1_2—C1_2155.2 (3)O3_3—Mg3_3—O5_3—C8_36.8 (4)
O2_2—Mg2_2—O1_2—C1_218.3 (2)O4_3—Mg3_3—O5_3—C8_31.7 (3)
O3_2—Mg2_2—O1_2—C1_233.8 (3)O1_3—Mg3_3—O5_3—C8_3177.6 (3)
O4_2—Mg2_2—O1_2—C1_2154.8 (2)O7_3—Mg3_3—O5_3—C9_395.5 (3)
O7_2—Mg2_2—O2_2—C3_2112.4 (3)O6_3—Mg3_3—O5_3—C9_384.8 (3)
O6_2—Mg2_2—O2_2—C3_268.0 (3)O2_3—Mg3_3—O5_3—C9_314.5 (4)
O5_2—Mg2_2—O2_2—C3_2165.1 (3)O3_3—Mg3_3—O5_3—C9_3167.0 (3)
O3_2—Mg2_2—O2_2—C3_215.7 (3)O4_3—Mg3_3—O5_3—C9_3175.4 (3)
O4_2—Mg2_2—O2_2—C3_232.4 (4)O1_3—Mg3_3—O5_3—C9_33.8 (3)
O1_2—Mg2_2—O2_2—C3_2154.7 (3)C10_3—O1_3—C1_3—C2_3173.9 (3)
O7_2—Mg2_2—O2_2—C2_2106.7 (3)Mg3_3—O1_3—C1_3—C2_344.4 (4)
O6_2—Mg2_2—O2_2—C2_272.9 (3)C3_3—O2_3—C2_3—C1_3177.2 (3)
O5_2—Mg2_2—O2_2—C2_224.2 (4)Mg3_3—O2_3—C2_3—C1_341.8 (4)
O3_2—Mg2_2—O2_2—C2_2156.6 (3)O1_3—C1_3—C2_3—O2_354.3 (4)
O4_2—Mg2_2—O2_2—C2_2173.3 (3)C2_3—O2_3—C3_3—C4_3177.1 (3)
O1_2—Mg2_2—O2_2—C2_213.8 (3)Mg3_3—O2_3—C3_3—C4_341.8 (4)
O7_2—Mg2_2—O3_2—C5_267.7 (3)C5_3—O3_3—C4_3—C3_3179.0 (3)
O6_2—Mg2_2—O3_2—C5_2111.5 (3)Mg3_3—O3_3—C4_3—C3_343.0 (4)
O5_2—Mg2_2—O3_2—C5_228.6 (4)O2_3—C3_3—C4_3—O3_352.4 (4)
O2_2—Mg2_2—O3_2—C5_2150.5 (3)C4_3—O3_3—C5_3—C6_3178.2 (3)
O4_2—Mg2_2—O3_2—C5_219.3 (3)Mg3_3—O3_3—C5_3—C6_343.6 (4)
O1_2—Mg2_2—O3_2—C5_2166.1 (3)C7_3—O4_3—C6_3—C5_3173.0 (3)
O7_2—Mg2_2—O3_2—C4_266.6 (3)Mg3_3—O4_3—C6_3—C5_342.3 (4)
O6_2—Mg2_2—O3_2—C4_2114.2 (3)O3_3—C5_3—C6_3—O4_354.3 (4)
O5_2—Mg2_2—O3_2—C4_2162.9 (3)C6_3—O4_3—C7_3—C8_3179.0 (3)
O2_2—Mg2_2—O3_2—C4_216.2 (2)Mg3_3—O4_3—C7_3—C8_347.6 (4)
O4_2—Mg2_2—O3_2—C4_2153.6 (3)C9_3—O5_3—C8_3—C7_3151.5 (3)
O1_2—Mg2_2—O3_2—C4_231.8 (3)Mg3_3—O5_3—C8_3—C7_322.5 (4)
O7_2—Mg2_2—O4_2—C7_2119.4 (3)O4_3—C7_3—C8_3—O5_343.8 (4)
O6_2—Mg2_2—O4_2—C7_259.6 (3)C8_3—O5_3—C9_3—C10_3155.5 (3)
O5_2—Mg2_2—O4_2—C7_229.1 (2)Mg3_3—O5_3—C9_3—C10_330.4 (4)
O2_2—Mg2_2—O4_2—C7_2161.7 (3)C1_3—O1_3—C10_3—C9_3178.5 (3)
O3_2—Mg2_2—O4_2—C7_2145.2 (3)Mg3_3—O1_3—C10_3—C9_348.6 (3)
O1_2—Mg2_2—O4_2—C7_229.5 (3)O5_3—C9_3—C10_3—O1_348.8 (4)
O7_2—Mg2_2—O4_2—C6_2108.7 (3)
(k02119) diaqua(15-crown-5)magnesium(II) nitrate top
Crystal data top
(C10H24O7Mg2+)·2(NO3)F(000) = 2568
Mr = 404.62Dx = 1.536 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 14.497 (3) ÅCell parameters from 23626 reflections
b = 14.181 (3) Åθ = 1.0–27.5°
c = 25.700 (5) ŵ = 0.17 mm1
β = 96.46 (3)°T = 90 K
V = 5249.9 (18) Å3Block, colourless
Z = 120.30 × 0.20 × 0.10 mm
Data collection top
Nonius KappaCCD
diffractometer
12054 independent reflections
Radiation source: fine-focus sealed tube5815 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.103
Detector resolution: 18 pixels mm-1θmax = 27.5°, θmin = 1.4°
ω scans at fixed χ = 55°h = 1818
Absorption correction: multi-scan
SCALEPACK (Otwinowski & Minor, 1997)
k = 1818
Tmin = 0.950, Tmax = 0.983l = 3333
46462 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.045Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.106H atoms treated by a mixture of independent and constrained refinement
S = 0.94 w = 1/[σ2(Fo2) + (0.0414P)2]
where P = (Fo2 + 2Fc2)/3
12054 reflections(Δ/σ)max < 0.001
740 parametersΔρmax = 0.24 e Å3
18 restraintsΔρmin = 0.29 e Å3
Crystal data top
(C10H24O7Mg2+)·2(NO3)V = 5249.9 (18) Å3
Mr = 404.62Z = 12
Monoclinic, P21/cMo Kα radiation
a = 14.497 (3) ŵ = 0.17 mm1
b = 14.181 (3) ÅT = 90 K
c = 25.700 (5) Å0.30 × 0.20 × 0.10 mm
β = 96.46 (3)°
Data collection top
Nonius KappaCCD
diffractometer
12054 independent reflections
Absorption correction: multi-scan
SCALEPACK (Otwinowski & Minor, 1997)
5815 reflections with I > 2σ(I)
Tmin = 0.950, Tmax = 0.983Rint = 0.103
46462 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.04518 restraints
wR(F2) = 0.106H atoms treated by a mixture of independent and constrained refinement
S = 0.94Δρmax = 0.24 e Å3
12054 reflectionsΔρmin = 0.29 e Å3
740 parameters
Special details top

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

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Mg1_10.25722 (4)0.50065 (5)0.00966 (3)0.01443 (19)
O1_10.37850 (9)0.53298 (10)0.03390 (5)0.0161 (4)
O2_10.34533 (9)0.59993 (10)0.05733 (5)0.0164 (4)
O3_10.20186 (9)0.51255 (10)0.08583 (5)0.0167 (4)
O4_10.11935 (9)0.42951 (10)0.00091 (5)0.0174 (4)
O5_10.23703 (9)0.43320 (10)0.06448 (5)0.0162 (4)
O6_10.32189 (11)0.38229 (11)0.03810 (6)0.0201 (4)
H6W1_10.3334 (16)0.3391 (14)0.0183 (7)0.030*
H6W2_10.3419 (15)0.3688 (15)0.0675 (6)0.030*
O7_10.19399 (11)0.61741 (11)0.02048 (6)0.0201 (4)
H7W1_10.1617 (14)0.6175 (15)0.0497 (6)0.030*
H7W2_10.1814 (15)0.6661 (13)0.0053 (7)0.030*
C1_10.42767 (15)0.61685 (16)0.01559 (8)0.0204 (6)
H1A_10.39230.67380.02800.024*
H1B_10.48940.61910.02850.024*
C2_10.43769 (14)0.61170 (16)0.04318 (8)0.0199 (6)
H2A_10.47730.55760.05570.024*
H2B_10.46590.67030.05860.024*
C3_10.33933 (14)0.59432 (15)0.11252 (8)0.0178 (5)
H3A_10.36840.65020.13080.021*
H3B_10.37060.53680.12750.021*
C4_10.23736 (14)0.59117 (15)0.11767 (8)0.0174 (5)
H4A_10.22650.58150.15470.021*
H4B_10.20690.65060.10490.021*
C5_10.10265 (14)0.50117 (16)0.08184 (8)0.0211 (6)
H5A_10.07100.55670.06460.025*
H5B_10.08190.49360.11700.025*
C6_10.08145 (15)0.41385 (16)0.04945 (8)0.0227 (6)
H6A_10.11040.35790.06760.027*
H6B_10.01360.40350.04310.027*
C7_10.11745 (15)0.34723 (15)0.03199 (8)0.0200 (6)
H7A_10.05310.32390.04020.024*
H7B_10.15580.29620.01440.024*
C8_10.15630 (14)0.37759 (16)0.08117 (8)0.0203 (6)
H8A_10.17330.32200.10130.024*
H8B_10.11010.41550.10350.024*
C9_10.30365 (14)0.44070 (15)0.10107 (8)0.0182 (6)
H9A_10.27250.43990.13740.022*
H9B_10.34820.38760.09670.022*
C10_10.35293 (14)0.53290 (15)0.08966 (7)0.0175 (5)
H10A_10.40870.53720.10850.021*
H10B_10.31140.58660.10030.021*
Mg2_20.24777 (5)0.49803 (5)0.32940 (3)0.01364 (17)
O1_20.12228 (9)0.47160 (10)0.37025 (5)0.0168 (4)
O2_20.15833 (9)0.40088 (10)0.28081 (5)0.0160 (4)
O3_20.30475 (9)0.48396 (10)0.25392 (5)0.0170 (4)
O4_20.38705 (9)0.56627 (10)0.33920 (5)0.0169 (4)
O5_20.26867 (9)0.56373 (10)0.40406 (5)0.0174 (4)
O6_20.18861 (11)0.61868 (11)0.30064 (6)0.0197 (4)
H6W1_20.1788 (15)0.6637 (14)0.3186 (7)0.030*
H6W2_20.1579 (14)0.6216 (15)0.2730 (6)0.030*
O7_20.30672 (11)0.37982 (11)0.36033 (6)0.0189 (4)
H7W1_20.3447 (13)0.3811 (14)0.3882 (7)0.028*
H7W2_20.3153 (15)0.3313 (13)0.3449 (7)0.028*
C1_20.07179 (15)0.38887 (16)0.35196 (8)0.0205 (6)
H1A_20.00910.38910.36380.025*
H1B_20.10490.33140.36560.025*
C2_20.06483 (14)0.39111 (16)0.29338 (8)0.0196 (6)
H2A_20.03670.33210.27840.024*
H2B_20.02630.44510.27940.024*
C3_20.16778 (14)0.40163 (16)0.22580 (8)0.0181 (5)
H3A_20.13620.45730.20870.022*
H3B_20.14050.34390.20880.022*
C4_20.26996 (14)0.40564 (15)0.22197 (8)0.0178 (5)
H4A_20.30030.34630.23500.021*
H4B_20.28200.41530.18520.021*
C5_20.40420 (14)0.49373 (16)0.25863 (8)0.0200 (6)
H5A_20.42600.50070.22370.024*
H5B_20.43460.43780.27610.024*
C6_20.42585 (15)0.58049 (16)0.29088 (8)0.0215 (6)
H6A_20.49380.58980.29750.026*
H6B_20.39800.63670.27250.026*
C7_20.38947 (15)0.64879 (15)0.37186 (8)0.0188 (5)
H7A_20.35230.70020.35380.023*
H7B_20.45410.67110.38040.023*
C8_20.34904 (14)0.61985 (16)0.42095 (8)0.0202 (6)
H8A_20.39470.58270.44410.024*
H8B_20.33130.67610.44040.024*
C9_20.19742 (15)0.56282 (15)0.43841 (8)0.0185 (6)
H9A_20.15650.61850.43210.022*
H9B_20.22490.56320.47550.022*
C10_20.14388 (15)0.47374 (15)0.42603 (8)0.0188 (5)
H10A_20.18160.41810.43820.023*
H10B_20.08630.47350.44340.023*
Mg3_30.24642 (5)0.50178 (5)0.66212 (3)0.01403 (17)
O1_30.12603 (9)0.46731 (10)0.70600 (5)0.0168 (4)
O2_30.16236 (9)0.39791 (10)0.61638 (5)0.0165 (4)
O3_30.29983 (9)0.49184 (10)0.58603 (5)0.0166 (4)
O4_30.37996 (9)0.58281 (10)0.66817 (5)0.0182 (4)
O5_30.26571 (9)0.56992 (10)0.73598 (5)0.0174 (4)
O6_30.17653 (11)0.61531 (11)0.63196 (6)0.0204 (4)
H6W1_30.1576 (15)0.6580 (14)0.6506 (7)0.031*
H6W2_30.1625 (15)0.6270 (15)0.6021 (6)0.031*
O7_30.31746 (11)0.39007 (11)0.69278 (6)0.0202 (4)
H7W1_30.3462 (14)0.3912 (15)0.7228 (6)0.030*
H7W2_30.3320 (15)0.3402 (13)0.6793 (8)0.030*
C1_30.07953 (15)0.38169 (16)0.68892 (8)0.0217 (6)
H1A_30.01760.37860.70160.026*
H1B_30.11620.32630.70240.026*
C2_30.07009 (14)0.38326 (16)0.63008 (8)0.0218 (6)
H2A_30.04460.32280.61560.026*
H2B_30.02850.43500.61630.026*
C3_30.16881 (14)0.39872 (16)0.56103 (8)0.0188 (5)
H3A_30.13310.45210.54410.023*
H3B_30.14450.33920.54470.023*
C4_30.27041 (14)0.40931 (15)0.55583 (8)0.0175 (5)
H4A_30.30520.35300.56970.021*
H4B_30.28060.41780.51870.021*
C5_30.39598 (14)0.51444 (16)0.58636 (8)0.0230 (6)
H5A_30.41150.52500.55030.028*
H5B_30.43530.46270.60240.028*
C6_30.41077 (15)0.60290 (16)0.61827 (8)0.0233 (6)
H6A_30.47730.62060.62250.028*
H6B_30.37450.65560.60090.028*
C7_30.37608 (15)0.66481 (15)0.70081 (8)0.0210 (6)
H7A_30.33250.71190.68350.025*
H7B_30.43820.69410.70770.025*
C8_30.34314 (14)0.63146 (16)0.75108 (8)0.0204 (6)
H8A_30.39320.59700.77260.024*
H8B_30.32360.68550.77160.024*
C9_30.19750 (14)0.56428 (15)0.77207 (8)0.0169 (5)
H9A_30.15230.61660.76610.020*
H9B_30.22740.56770.80860.020*
C10_30.15000 (14)0.47098 (15)0.76192 (7)0.0174 (5)
H10A_30.19210.41850.77390.021*
H10B_30.09360.46700.78030.021*
N1_40.10169 (13)0.68162 (13)0.14284 (7)0.0175 (5)
O8_40.09621 (10)0.60528 (11)0.11800 (5)0.0215 (4)
O9_40.17255 (11)0.73294 (11)0.13241 (6)0.0240 (4)
O10_40.03935 (10)0.70501 (11)0.17722 (6)0.0257 (4)
N2_50.07894 (13)0.68754 (13)0.18159 (7)0.0176 (5)
O8_50.06712 (10)0.61485 (11)0.20824 (6)0.0245 (4)
O9_50.14166 (10)0.74492 (11)0.19887 (5)0.0243 (4)
O10_50.03169 (10)0.70170 (10)0.13933 (6)0.0258 (4)
N3_60.08261 (13)0.68642 (14)0.51181 (7)0.0199 (5)
O8_60.05193 (12)0.61058 (12)0.52770 (6)0.0379 (5)
O9_60.15877 (11)0.71848 (11)0.53384 (6)0.0261 (4)
O10_60.04036 (10)0.72926 (11)0.47449 (6)0.0243 (4)
N4_70.42566 (13)0.31036 (13)0.15877 (7)0.0176 (5)
O8_70.45456 (12)0.38269 (11)0.13842 (6)0.0362 (5)
O9_70.35412 (10)0.27010 (11)0.13647 (6)0.0260 (4)
O10_70.46432 (10)0.27834 (11)0.20034 (6)0.0252 (4)
N5_80.40973 (12)0.31630 (13)0.48162 (7)0.0166 (5)
O8_80.41637 (10)0.38960 (11)0.45454 (6)0.0216 (4)
O9_80.34464 (10)0.25921 (11)0.46852 (6)0.0230 (4)
O10_80.46502 (10)0.30133 (10)0.52104 (6)0.0258 (4)
N6_90.39843 (13)0.32044 (13)0.81432 (7)0.0171 (5)
O8_90.41590 (10)0.39532 (11)0.79071 (6)0.0241 (4)
O9_90.31931 (10)0.28272 (10)0.80347 (5)0.0208 (4)
O10_90.45644 (10)0.28549 (11)0.84780 (6)0.0235 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mg1_10.0146 (4)0.0143 (5)0.0144 (4)0.0010 (4)0.0016 (3)0.0002 (3)
O1_10.0152 (8)0.0169 (9)0.0163 (8)0.0027 (7)0.0021 (7)0.0004 (7)
O2_10.0152 (8)0.0192 (9)0.0151 (8)0.0002 (7)0.0022 (7)0.0006 (7)
O3_10.0127 (8)0.0193 (10)0.0185 (8)0.0007 (7)0.0040 (7)0.0030 (7)
O4_10.0192 (9)0.0181 (9)0.0154 (8)0.0020 (7)0.0037 (7)0.0021 (7)
O5_10.0135 (8)0.0178 (9)0.0178 (8)0.0041 (7)0.0038 (7)0.0016 (7)
O6_10.0259 (10)0.0208 (11)0.0129 (9)0.0070 (8)0.0007 (8)0.0006 (7)
O7_10.0234 (9)0.0187 (10)0.0175 (9)0.0049 (8)0.0002 (7)0.0003 (8)
C1_10.0181 (13)0.0191 (15)0.0242 (13)0.0048 (11)0.0040 (11)0.0027 (11)
C2_10.0134 (12)0.0217 (15)0.0249 (13)0.0010 (11)0.0030 (10)0.0052 (11)
C3_10.0212 (13)0.0169 (14)0.0154 (12)0.0002 (11)0.0018 (10)0.0030 (10)
C4_10.0238 (14)0.0146 (14)0.0140 (12)0.0011 (11)0.0032 (10)0.0019 (10)
C5_10.0159 (13)0.0294 (16)0.0189 (12)0.0014 (11)0.0055 (10)0.0022 (11)
C6_10.0217 (13)0.0282 (16)0.0199 (13)0.0064 (11)0.0094 (11)0.0010 (11)
C7_10.0214 (13)0.0183 (14)0.0211 (13)0.0048 (11)0.0058 (11)0.0041 (11)
C8_10.0190 (13)0.0172 (14)0.0242 (13)0.0047 (11)0.0003 (11)0.0040 (11)
C9_10.0148 (13)0.0241 (15)0.0164 (12)0.0015 (11)0.0041 (10)0.0029 (11)
C10_10.0177 (13)0.0210 (15)0.0140 (12)0.0010 (11)0.0029 (10)0.0012 (10)
Mg2_20.0131 (4)0.0134 (4)0.0146 (4)0.0000 (3)0.0026 (3)0.0010 (3)
O1_20.0178 (9)0.0164 (9)0.0162 (8)0.0027 (7)0.0023 (7)0.0001 (7)
O2_20.0141 (8)0.0202 (9)0.0139 (8)0.0016 (7)0.0020 (7)0.0027 (7)
O3_20.0153 (8)0.0164 (9)0.0194 (8)0.0019 (7)0.0026 (7)0.0047 (7)
O4_20.0172 (8)0.0183 (9)0.0159 (8)0.0023 (7)0.0042 (7)0.0023 (7)
O5_20.0152 (8)0.0198 (9)0.0177 (8)0.0049 (7)0.0042 (7)0.0050 (7)
O6_20.0262 (10)0.0160 (10)0.0162 (9)0.0042 (8)0.0005 (8)0.0020 (7)
O7_20.0216 (9)0.0173 (10)0.0168 (9)0.0040 (8)0.0028 (7)0.0022 (7)
C1_20.0143 (12)0.0212 (14)0.0263 (14)0.0052 (11)0.0039 (11)0.0004 (11)
C2_20.0128 (12)0.0221 (15)0.0245 (13)0.0062 (11)0.0042 (10)0.0035 (11)
C3_20.0212 (13)0.0188 (14)0.0139 (12)0.0013 (11)0.0001 (10)0.0023 (10)
C4_20.0191 (13)0.0185 (14)0.0161 (12)0.0035 (11)0.0028 (10)0.0043 (10)
C5_20.0126 (12)0.0277 (15)0.0206 (13)0.0011 (11)0.0055 (10)0.0004 (11)
C6_20.0180 (13)0.0271 (15)0.0201 (13)0.0067 (11)0.0053 (11)0.0005 (11)
C7_20.0202 (13)0.0160 (14)0.0201 (13)0.0017 (11)0.0023 (11)0.0037 (10)
C8_20.0191 (13)0.0207 (14)0.0201 (13)0.0064 (11)0.0002 (10)0.0045 (11)
C9_20.0194 (13)0.0236 (15)0.0136 (12)0.0013 (11)0.0067 (10)0.0000 (10)
C10_20.0197 (13)0.0240 (15)0.0129 (12)0.0034 (11)0.0030 (10)0.0001 (10)
Mg3_30.0137 (4)0.0139 (4)0.0147 (4)0.0002 (3)0.0024 (3)0.0006 (3)
O1_30.0161 (8)0.0180 (9)0.0161 (8)0.0019 (7)0.0017 (7)0.0021 (7)
O2_30.0144 (8)0.0201 (9)0.0156 (8)0.0014 (7)0.0038 (7)0.0022 (7)
O3_30.0154 (8)0.0174 (9)0.0171 (8)0.0010 (7)0.0023 (7)0.0039 (7)
O4_30.0183 (8)0.0214 (9)0.0155 (8)0.0045 (7)0.0043 (7)0.0004 (7)
O5_30.0149 (8)0.0208 (10)0.0169 (8)0.0055 (7)0.0039 (7)0.0037 (7)
O6_30.0246 (9)0.0217 (11)0.0145 (9)0.0080 (8)0.0006 (8)0.0011 (8)
O7_30.0237 (10)0.0193 (10)0.0172 (9)0.0059 (8)0.0009 (7)0.0003 (8)
C1_30.0209 (13)0.0179 (15)0.0273 (14)0.0061 (11)0.0073 (11)0.0052 (11)
C2_30.0135 (12)0.0263 (15)0.0260 (14)0.0082 (11)0.0043 (10)0.0078 (12)
C3_30.0224 (13)0.0211 (14)0.0125 (12)0.0002 (11)0.0003 (10)0.0045 (10)
C4_30.0217 (13)0.0168 (14)0.0138 (12)0.0039 (11)0.0020 (10)0.0024 (10)
C5_30.0186 (13)0.0326 (16)0.0188 (13)0.0052 (12)0.0062 (10)0.0001 (11)
C6_30.0214 (13)0.0298 (16)0.0199 (13)0.0103 (12)0.0075 (11)0.0003 (11)
C7_30.0213 (13)0.0208 (15)0.0214 (13)0.0041 (11)0.0042 (11)0.0042 (11)
C8_30.0193 (13)0.0230 (15)0.0184 (13)0.0089 (11)0.0001 (10)0.0043 (11)
C9_30.0177 (13)0.0200 (14)0.0132 (12)0.0036 (11)0.0024 (10)0.0003 (10)
C10_30.0194 (13)0.0217 (14)0.0110 (11)0.0010 (11)0.0016 (10)0.0004 (10)
N1_40.0196 (11)0.0175 (12)0.0155 (11)0.0037 (10)0.0029 (9)0.0004 (9)
O8_40.0274 (9)0.0167 (10)0.0206 (9)0.0036 (8)0.0032 (7)0.0044 (8)
O9_40.0267 (9)0.0221 (10)0.0223 (9)0.0115 (8)0.0018 (7)0.0022 (8)
O10_40.0198 (9)0.0311 (11)0.0243 (9)0.0081 (8)0.0063 (8)0.0029 (8)
N2_50.0182 (11)0.0158 (12)0.0194 (11)0.0031 (9)0.0044 (9)0.0015 (9)
O8_50.0283 (10)0.0179 (10)0.0282 (9)0.0013 (8)0.0072 (8)0.0055 (8)
O9_50.0269 (10)0.0230 (10)0.0215 (9)0.0105 (8)0.0032 (7)0.0016 (7)
O10_50.0263 (10)0.0256 (10)0.0230 (9)0.0033 (8)0.0084 (8)0.0006 (8)
N3_60.0241 (12)0.0183 (13)0.0183 (11)0.0022 (10)0.0071 (10)0.0031 (9)
O8_60.0431 (12)0.0219 (11)0.0521 (12)0.0023 (9)0.0212 (10)0.0119 (9)
O9_60.0256 (9)0.0275 (11)0.0232 (9)0.0020 (8)0.0069 (8)0.0032 (8)
O10_60.0236 (9)0.0269 (10)0.0213 (9)0.0054 (8)0.0025 (7)0.0018 (8)
N4_70.0176 (11)0.0173 (12)0.0187 (11)0.0015 (9)0.0057 (9)0.0026 (9)
O8_70.0480 (12)0.0196 (11)0.0455 (11)0.0028 (9)0.0242 (9)0.0115 (9)
O9_70.0233 (9)0.0320 (11)0.0207 (9)0.0022 (8)0.0053 (8)0.0068 (8)
O10_70.0230 (9)0.0289 (11)0.0218 (9)0.0041 (8)0.0061 (7)0.0023 (8)
N5_80.0161 (11)0.0163 (12)0.0179 (11)0.0000 (9)0.0045 (9)0.0024 (9)
O8_80.0267 (9)0.0166 (10)0.0215 (9)0.0064 (8)0.0034 (7)0.0057 (8)
O9_80.0277 (9)0.0176 (10)0.0225 (9)0.0108 (8)0.0021 (8)0.0014 (7)
O10_80.0248 (9)0.0261 (10)0.0240 (9)0.0041 (8)0.0085 (8)0.0019 (8)
N6_90.0211 (11)0.0155 (12)0.0154 (10)0.0015 (10)0.0052 (9)0.0033 (9)
O8_90.0286 (10)0.0199 (10)0.0240 (9)0.0078 (8)0.0038 (8)0.0048 (8)
O9_90.0183 (9)0.0192 (10)0.0239 (9)0.0045 (7)0.0014 (7)0.0006 (7)
O10_90.0211 (9)0.0271 (10)0.0205 (9)0.0066 (8)0.0049 (7)0.0018 (8)
Geometric parameters (Å, º) top
Mg1_1—O7_12.0055 (17)C5_2—H5A_20.9900
Mg1_1—O6_12.0190 (17)C5_2—H5B_20.9900
Mg1_1—O5_12.1227 (15)C6_2—H6A_20.9900
Mg1_1—O2_12.1821 (16)C6_2—H6B_20.9900
Mg1_1—O3_12.2040 (16)C7_2—C8_21.507 (3)
Mg1_1—O4_12.2275 (16)C7_2—H7A_20.9900
Mg1_1—O1_12.2356 (16)C7_2—H7B_20.9900
O1_1—C1_11.438 (2)C8_2—H8A_20.9900
O1_1—C10_11.439 (2)C8_2—H8B_20.9900
O2_1—C3_11.433 (2)C9_2—C10_21.498 (3)
O2_1—C2_11.436 (2)C9_2—H9A_20.9900
O3_1—C5_11.439 (2)C9_2—H9B_20.9900
O3_1—C4_11.443 (2)C10_2—H10A_20.9900
O4_1—C6_11.436 (2)C10_2—H10B_20.9900
O4_1—C7_11.439 (2)Mg3_3—O7_32.0021 (17)
O5_1—C9_11.426 (2)Mg3_3—O6_32.0105 (17)
O5_1—C8_11.436 (2)Mg3_3—O5_32.1203 (15)
O6_1—H6W1_10.826 (15)Mg3_3—O2_32.1712 (16)
O6_1—H6W2_10.800 (15)Mg3_3—O3_32.1874 (16)
O7_1—H7W1_10.839 (15)Mg3_3—O1_32.2359 (17)
O7_1—H7W2_10.823 (15)Mg3_3—O4_32.2417 (16)
C1_1—C2_11.503 (3)O1_3—C1_31.433 (2)
C1_1—H1A_10.9900O1_3—C10_31.441 (2)
C1_1—H1B_10.9900O2_3—C3_31.436 (2)
C2_1—H2A_10.9900O2_3—C2_31.436 (2)
C2_1—H2B_10.9900O3_3—C5_31.429 (2)
C3_1—C4_11.500 (3)O3_3—C4_31.442 (2)
C3_1—H3A_10.9900O4_3—C6_31.433 (2)
C3_1—H3B_10.9900O4_3—C7_31.439 (2)
C4_1—H4A_10.9900O5_3—C9_31.432 (2)
C4_1—H4B_10.9900O5_3—C8_31.440 (2)
C5_1—C6_11.504 (3)O6_3—H6W1_30.836 (15)
C5_1—H5A_10.9900O6_3—H6W2_30.788 (15)
C5_1—H5B_10.9900O7_3—H7W1_30.835 (15)
C6_1—H6A_10.9900O7_3—H7W2_30.825 (15)
C6_1—H6B_10.9900C1_3—C2_31.503 (3)
C7_1—C8_11.503 (3)C1_3—H1A_30.9900
C7_1—H7A_10.9900C1_3—H1B_30.9900
C7_1—H7B_10.9900C2_3—H2A_30.9900
C8_1—H8A_10.9900C2_3—H2B_30.9900
C8_1—H8B_10.9900C3_3—C4_31.501 (3)
C9_1—C10_11.503 (3)C3_3—H3A_30.9900
C9_1—H9A_10.9900C3_3—H3B_30.9900
C9_1—H9B_10.9900C4_3—H4A_30.9900
C10_1—H10A_10.9900C4_3—H4B_30.9900
C10_1—H10B_10.9900C5_3—C6_31.501 (3)
Mg2_2—O7_22.0048 (17)C5_3—H5A_30.9900
Mg2_2—O6_22.0165 (17)C5_3—H5B_30.9900
Mg2_2—O5_22.1238 (15)C6_3—H6A_30.9900
Mg2_2—O2_22.1850 (16)C6_3—H6B_30.9900
Mg2_2—O3_22.2014 (16)C7_3—C8_31.503 (3)
Mg2_2—O4_22.2277 (16)C7_3—H7A_30.9900
Mg2_2—O1_22.2320 (16)C7_3—H7B_30.9900
O1_2—C10_21.433 (2)C8_3—H8A_30.9900
O1_2—C1_21.434 (2)C8_3—H8B_30.9900
O2_2—C2_21.435 (2)C9_3—C10_31.501 (3)
O2_2—C3_21.436 (2)C9_3—H9A_30.9900
O3_2—C4_21.438 (2)C9_3—H9B_30.9900
O3_2—C5_21.440 (2)C10_3—H10A_30.9900
O4_2—C6_21.434 (2)C10_3—H10B_30.9900
O4_2—C7_21.438 (2)N1_4—O10_41.236 (2)
O5_2—C9_21.432 (2)N1_4—O9_41.263 (2)
O5_2—C8_21.437 (2)N1_4—O8_41.264 (2)
O6_2—H6W1_20.810 (15)N2_5—O10_51.234 (2)
O6_2—H6W2_20.796 (15)N2_5—O8_51.260 (2)
O7_2—H7W1_20.854 (15)N2_5—O9_51.263 (2)
O7_2—H7W2_20.811 (15)N3_6—O10_61.238 (2)
C1_2—C2_21.498 (3)N3_6—O8_61.250 (2)
C1_2—H1A_20.9900N3_6—O9_61.267 (2)
C1_2—H1B_20.9900N4_7—O10_71.236 (2)
C2_2—H2A_20.9900N4_7—O8_71.245 (2)
C2_2—H2B_20.9900N4_7—O9_71.263 (2)
C3_2—C4_21.497 (3)N5_8—O10_81.237 (2)
C3_2—H3A_20.9900N5_8—O9_81.260 (2)
C3_2—H3B_20.9900N5_8—O8_81.261 (2)
C4_2—H4A_20.9900N6_9—O10_91.237 (2)
C4_2—H4B_20.9900N6_9—O8_91.263 (2)
C5_2—C6_21.497 (3)N6_9—O9_91.268 (2)
O7_1—Mg1_1—O6_1178.47 (7)O3_2—C4_2—C3_2106.13 (17)
O7_1—Mg1_1—O5_190.83 (6)O3_2—C4_2—H4A_2110.5
O6_1—Mg1_1—O5_187.81 (6)C3_2—C4_2—H4A_2110.5
O7_1—Mg1_1—O2_184.11 (7)O3_2—C4_2—H4B_2110.5
O6_1—Mg1_1—O2_196.58 (7)C3_2—C4_2—H4B_2110.5
O5_1—Mg1_1—O2_1143.85 (6)H4A_2—C4_2—H4B_2108.7
O7_1—Mg1_1—O3_194.79 (6)O3_2—C5_2—C6_2105.75 (17)
O6_1—Mg1_1—O3_186.72 (6)O3_2—C5_2—H5A_2110.6
O5_1—Mg1_1—O3_1143.56 (6)C6_2—C5_2—H5A_2110.6
O2_1—Mg1_1—O3_172.59 (6)O3_2—C5_2—H5B_2110.6
O7_1—Mg1_1—O4_188.22 (7)C6_2—C5_2—H5B_2110.6
O6_1—Mg1_1—O4_192.00 (7)H5A_2—C5_2—H5B_2108.7
O5_1—Mg1_1—O4_170.96 (6)O4_2—C6_2—C5_2106.60 (17)
O2_1—Mg1_1—O4_1144.17 (6)O4_2—C6_2—H6A_2110.4
O3_1—Mg1_1—O4_173.27 (6)C5_2—C6_2—H6A_2110.4
O7_1—Mg1_1—O1_189.33 (7)O4_2—C6_2—H6B_2110.4
O6_1—Mg1_1—O1_189.57 (6)C5_2—C6_2—H6B_2110.4
O5_1—Mg1_1—O1_171.31 (6)H6A_2—C6_2—H6B_2108.6
O2_1—Mg1_1—O1_172.85 (6)O4_2—C7_2—C8_2106.30 (17)
O3_1—Mg1_1—O1_1144.55 (6)O4_2—C7_2—H7A_2110.5
O4_1—Mg1_1—O1_1142.15 (6)C8_2—C7_2—H7A_2110.5
C1_1—O1_1—C10_1112.89 (15)O4_2—C7_2—H7B_2110.5
C1_1—O1_1—Mg1_1113.23 (12)C8_2—C7_2—H7B_2110.5
C10_1—O1_1—Mg1_1111.69 (12)H7A_2—C7_2—H7B_2108.7
C3_1—O2_1—C2_1114.78 (15)O5_2—C8_2—C7_2106.05 (16)
C3_1—O2_1—Mg1_1115.02 (12)O5_2—C8_2—H8A_2110.5
C2_1—O2_1—Mg1_1115.88 (12)C7_2—C8_2—H8A_2110.5
C5_1—O3_1—C4_1114.62 (15)O5_2—C8_2—H8B_2110.5
C5_1—O3_1—Mg1_1112.90 (11)C7_2—C8_2—H8B_2110.5
C4_1—O3_1—Mg1_1114.87 (12)H8A_2—C8_2—H8B_2108.7
C6_1—O4_1—C7_1113.65 (16)O5_2—C9_2—C10_2105.60 (17)
C6_1—O4_1—Mg1_1114.14 (12)O5_2—C9_2—H9A_2110.6
C7_1—O4_1—Mg1_1112.59 (12)C10_2—C9_2—H9A_2110.6
C9_1—O5_1—C8_1115.69 (15)O5_2—C9_2—H9B_2110.6
C9_1—O5_1—Mg1_1121.55 (12)C10_2—C9_2—H9B_2110.6
C8_1—O5_1—Mg1_1122.75 (12)H9A_2—C9_2—H9B_2108.8
Mg1_1—O6_1—H6W1_1120.7 (15)O1_2—C10_2—C9_2106.26 (17)
Mg1_1—O6_1—H6W2_1130.1 (15)O1_2—C10_2—H10A_2110.5
H6W1_1—O6_1—H6W2_1109.2 (19)C9_2—C10_2—H10A_2110.5
Mg1_1—O7_1—H7W1_1122.1 (15)O1_2—C10_2—H10B_2110.5
Mg1_1—O7_1—H7W2_1128.7 (15)C9_2—C10_2—H10B_2110.5
H7W1_1—O7_1—H7W2_1107.0 (18)H10A_2—C10_2—H10B_2108.7
O1_1—C1_1—C2_1106.08 (18)O7_3—Mg3_3—O6_3179.10 (8)
O1_1—C1_1—H1A_1110.5O7_3—Mg3_3—O5_389.89 (7)
C2_1—C1_1—H1A_1110.5O6_3—Mg3_3—O5_389.44 (7)
O1_1—C1_1—H1B_1110.5O7_3—Mg3_3—O2_384.77 (7)
C2_1—C1_1—H1B_1110.5O6_3—Mg3_3—O2_396.13 (7)
H1A_1—C1_1—H1B_1108.7O5_3—Mg3_3—O2_3143.45 (7)
O2_1—C2_1—C1_1105.82 (16)O7_3—Mg3_3—O3_394.74 (7)
O2_1—C2_1—H2A_1110.6O6_3—Mg3_3—O3_385.45 (6)
C1_1—C2_1—H2A_1110.6O5_3—Mg3_3—O3_3143.65 (7)
O2_1—C2_1—H2B_1110.6O2_3—Mg3_3—O3_372.89 (6)
C1_1—C2_1—H2B_1110.6O7_3—Mg3_3—O1_391.41 (7)
H2A_1—C2_1—H2B_1108.7O6_3—Mg3_3—O1_388.94 (7)
O2_1—C3_1—C4_1105.02 (16)O5_3—Mg3_3—O1_371.33 (6)
O2_1—C3_1—H3A_1110.7O2_3—Mg3_3—O1_372.69 (6)
C4_1—C3_1—H3A_1110.7O3_3—Mg3_3—O1_3144.27 (6)
O2_1—C3_1—H3B_1110.7O7_3—Mg3_3—O4_388.64 (7)
C4_1—C3_1—H3B_1110.7O6_3—Mg3_3—O4_390.58 (7)
H3A_1—C3_1—H3B_1108.8O5_3—Mg3_3—O4_371.24 (6)
O3_1—C4_1—C3_1105.38 (17)O2_3—Mg3_3—O4_3144.39 (6)
O3_1—C4_1—H4A_1110.7O3_3—Mg3_3—O4_372.85 (6)
C3_1—C4_1—H4A_1110.7O1_3—Mg3_3—O4_3142.58 (6)
O3_1—C4_1—H4B_1110.7C1_3—O1_3—C10_3112.85 (16)
C3_1—C4_1—H4B_1110.7C1_3—O1_3—Mg3_3113.43 (12)
H4A_1—C4_1—H4B_1108.8C10_3—O1_3—Mg3_3112.38 (12)
O3_1—C5_1—C6_1105.77 (17)C3_3—O2_3—C2_3114.22 (15)
O3_1—C5_1—H5A_1110.6C3_3—O2_3—Mg3_3115.84 (12)
C6_1—C5_1—H5A_1110.6C2_3—O2_3—Mg3_3116.54 (12)
O3_1—C5_1—H5B_1110.6C5_3—O3_3—C4_3114.48 (16)
C6_1—C5_1—H5B_1110.6C5_3—O3_3—Mg3_3115.04 (12)
H5A_1—C5_1—H5B_1108.7C4_3—O3_3—Mg3_3114.86 (12)
O4_1—C6_1—C5_1106.21 (17)C6_3—O4_3—C7_3113.44 (16)
O4_1—C6_1—H6A_1110.5C6_3—O4_3—Mg3_3113.18 (12)
C5_1—C6_1—H6A_1110.5C7_3—O4_3—Mg3_3111.38 (12)
O4_1—C6_1—H6B_1110.5C9_3—O5_3—C8_3115.68 (15)
C5_1—C6_1—H6B_1110.5C9_3—O5_3—Mg3_3121.55 (12)
H6A_1—C6_1—H6B_1108.7C8_3—O5_3—Mg3_3122.53 (13)
O4_1—C7_1—C8_1106.11 (17)Mg3_3—O6_3—H6W1_3122.8 (14)
O4_1—C7_1—H7A_1110.5Mg3_3—O6_3—H6W2_3127.4 (16)
C8_1—C7_1—H7A_1110.5H6W1_3—O6_3—H6W2_3109.8 (19)
O4_1—C7_1—H7B_1110.5Mg3_3—O7_3—H7W1_3122.0 (15)
C8_1—C7_1—H7B_1110.5Mg3_3—O7_3—H7W2_3131.1 (15)
H7A_1—C7_1—H7B_1108.7H7W1_3—O7_3—H7W2_3106.2 (18)
O5_1—C8_1—C7_1106.01 (17)O1_3—C1_3—C2_3106.37 (18)
O5_1—C8_1—H8A_1110.5O1_3—C1_3—H1A_3110.5
C7_1—C8_1—H8A_1110.5C2_3—C1_3—H1A_3110.5
O5_1—C8_1—H8B_1110.5O1_3—C1_3—H1B_3110.5
C7_1—C8_1—H8B_1110.5C2_3—C1_3—H1B_3110.5
H8A_1—C8_1—H8B_1108.7H1A_3—C1_3—H1B_3108.6
O5_1—C9_1—C10_1106.17 (17)O2_3—C2_3—C1_3105.48 (16)
O5_1—C9_1—H9A_1110.5O2_3—C2_3—H2A_3110.6
C10_1—C9_1—H9A_1110.5C1_3—C2_3—H2A_3110.6
O5_1—C9_1—H9B_1110.5O2_3—C2_3—H2B_3110.6
C10_1—C9_1—H9B_1110.5C1_3—C2_3—H2B_3110.6
H9A_1—C9_1—H9B_1108.7H2A_3—C2_3—H2B_3108.8
O1_1—C10_1—C9_1104.98 (17)O2_3—C3_3—C4_3105.24 (16)
O1_1—C10_1—H10A_1110.8O2_3—C3_3—H3A_3110.7
C9_1—C10_1—H10A_1110.8C4_3—C3_3—H3A_3110.7
O1_1—C10_1—H10B_1110.8O2_3—C3_3—H3B_3110.7
C9_1—C10_1—H10B_1110.8C4_3—C3_3—H3B_3110.7
H10A_1—C10_1—H10B_1108.8H3A_3—C3_3—H3B_3108.8
O7_2—Mg2_2—O6_2178.15 (7)O3_3—C4_3—C3_3105.48 (17)
O7_2—Mg2_2—O5_289.85 (6)O3_3—C4_3—H4A_3110.6
O6_2—Mg2_2—O5_288.31 (7)C3_3—C4_3—H4A_3110.6
O7_2—Mg2_2—O2_284.17 (7)O3_3—C4_3—H4B_3110.6
O6_2—Mg2_2—O2_297.18 (6)C3_3—C4_3—H4B_3110.6
O5_2—Mg2_2—O2_2143.92 (7)H4A_3—C4_3—H4B_3108.8
O7_2—Mg2_2—O3_295.06 (7)O3_3—C5_3—C6_3105.66 (18)
O6_2—Mg2_2—O3_286.57 (6)O3_3—C5_3—H5A_3110.6
O5_2—Mg2_2—O3_2143.74 (6)C6_3—C5_3—H5A_3110.6
O2_2—Mg2_2—O3_272.33 (6)O3_3—C5_3—H5B_3110.6
O7_2—Mg2_2—O4_288.73 (7)C6_3—C5_3—H5B_3110.6
O6_2—Mg2_2—O4_290.89 (7)H5A_3—C5_3—H5B_3108.7
O5_2—Mg2_2—O4_270.84 (6)O4_3—C6_3—C5_3106.44 (18)
O2_2—Mg2_2—O4_2144.15 (6)O4_3—C6_3—H6A_3110.4
O3_2—Mg2_2—O4_273.37 (6)C5_3—C6_3—H6A_3110.4
O7_2—Mg2_2—O1_290.39 (7)O4_3—C6_3—H6B_3110.4
O6_2—Mg2_2—O1_288.82 (7)C5_3—C6_3—H6B_3110.4
O5_2—Mg2_2—O1_271.92 (6)H6A_3—C6_3—H6B_3108.6
O2_2—Mg2_2—O1_272.57 (6)O4_3—C7_3—C8_3106.50 (17)
O3_2—Mg2_2—O1_2143.69 (6)O4_3—C7_3—H7A_3110.4
O4_2—Mg2_2—O1_2142.76 (6)C8_3—C7_3—H7A_3110.4
C10_2—O1_2—C1_2113.03 (16)O4_3—C7_3—H7B_3110.4
C10_2—O1_2—Mg2_2111.67 (12)C8_3—C7_3—H7B_3110.4
C1_2—O1_2—Mg2_2113.34 (12)H7A_3—C7_3—H7B_3108.6
C2_2—O2_2—C3_2114.81 (14)O5_3—C8_3—C7_3105.81 (16)
C2_2—O2_2—Mg2_2116.54 (12)O5_3—C8_3—H8A_3110.6
C3_2—O2_2—Mg2_2116.23 (12)C7_3—C8_3—H8A_3110.6
C4_2—O3_2—C5_2113.94 (15)O5_3—C8_3—H8B_3110.6
C4_2—O3_2—Mg2_2115.52 (12)C7_3—C8_3—H8B_3110.6
C5_2—O3_2—Mg2_2112.86 (12)H8A_3—C8_3—H8B_3108.7
C6_2—O4_2—C7_2113.88 (16)O5_3—C9_3—C10_3105.87 (16)
C6_2—O4_2—Mg2_2113.70 (12)O5_3—C9_3—H9A_3110.6
C7_2—O4_2—Mg2_2112.45 (12)C10_3—C9_3—H9A_3110.6
C9_2—O5_2—C8_2115.80 (15)O5_3—C9_3—H9B_3110.6
C9_2—O5_2—Mg2_2120.89 (12)C10_3—C9_3—H9B_3110.6
C8_2—O5_2—Mg2_2122.97 (13)H9A_3—C9_3—H9B_3108.7
Mg2_2—O6_2—H6W1_2123.7 (15)O1_3—C10_3—C9_3105.05 (17)
Mg2_2—O6_2—H6W2_2122.9 (15)O1_3—C10_3—H10A_3110.7
H6W1_2—O6_2—H6W2_2110.6 (19)C9_3—C10_3—H10A_3110.7
Mg2_2—O7_2—H7W1_2121.4 (14)O1_3—C10_3—H10B_3110.7
Mg2_2—O7_2—H7W2_2126.6 (15)C9_3—C10_3—H10B_3110.7
H7W1_2—O7_2—H7W2_2108.0 (18)H10A_3—C10_3—H10B_3108.8
O1_2—C1_2—C2_2106.64 (17)O10_4—N1_4—O9_4120.59 (19)
O1_2—C1_2—H1A_2110.4O10_4—N1_4—O8_4120.56 (19)
C2_2—C1_2—H1A_2110.4O9_4—N1_4—O8_4118.84 (17)
O1_2—C1_2—H1B_2110.4O10_5—N2_5—O8_5121.04 (19)
C2_2—C1_2—H1B_2110.4O10_5—N2_5—O9_5120.74 (19)
H1A_2—C1_2—H1B_2108.6O8_5—N2_5—O9_5118.21 (18)
O2_2—C2_2—C1_2105.66 (16)O10_6—N3_6—O8_6120.8 (2)
O2_2—C2_2—H2A_2110.6O10_6—N3_6—O9_6120.0 (2)
C1_2—C2_2—H2A_2110.6O8_6—N3_6—O9_6119.15 (19)
O2_2—C2_2—H2B_2110.6O10_7—N4_7—O8_7121.64 (19)
C1_2—C2_2—H2B_2110.6O10_7—N4_7—O9_7119.69 (19)
H2A_2—C2_2—H2B_2108.7O8_7—N4_7—O9_7118.66 (19)
O2_2—C3_2—C4_2105.66 (16)O10_8—N5_8—O9_8120.34 (19)
O2_2—C3_2—H3A_2110.6O10_8—N5_8—O8_8120.72 (18)
C4_2—C3_2—H3A_2110.6O9_8—N5_8—O8_8118.93 (17)
O2_2—C3_2—H3B_2110.6O10_9—N6_9—O8_9120.91 (18)
C4_2—C3_2—H3B_2110.6O10_9—N6_9—O9_9120.75 (19)
H3A_2—C3_2—H3B_2108.7O8_9—N6_9—O9_9118.33 (18)
O7_1—Mg1_1—O1_1—C1_166.69 (13)O6_2—Mg2_2—O4_2—C7_257.17 (13)
O6_1—Mg1_1—O1_1—C1_1114.37 (13)O5_2—Mg2_2—O4_2—C7_230.72 (12)
O5_1—Mg1_1—O1_1—C1_1157.79 (13)O2_2—Mg2_2—O4_2—C7_2160.76 (13)
O2_1—Mg1_1—O1_1—C1_117.35 (12)O3_2—Mg2_2—O4_2—C7_2143.33 (13)
O3_1—Mg1_1—O1_1—C1_130.64 (18)O1_2—Mg2_2—O4_2—C7_232.04 (17)
O4_1—Mg1_1—O1_1—C1_1152.93 (13)O7_2—Mg2_2—O5_2—C9_293.62 (15)
O7_1—Mg1_1—O1_1—C10_162.09 (13)O6_2—Mg2_2—O5_2—C9_286.14 (15)
O6_1—Mg1_1—O1_1—C10_1116.85 (13)O2_2—Mg2_2—O5_2—C9_213.7 (2)
O5_1—Mg1_1—O1_1—C10_129.01 (12)O3_2—Mg2_2—O5_2—C9_2168.01 (13)
O2_1—Mg1_1—O1_1—C10_1146.14 (14)O4_2—Mg2_2—O5_2—C9_2177.67 (15)
O3_1—Mg1_1—O1_1—C10_1159.42 (13)O1_2—Mg2_2—O5_2—C9_23.17 (14)
O4_1—Mg1_1—O1_1—C10_124.15 (18)O7_2—Mg2_2—O5_2—C8_293.40 (15)
O7_1—Mg1_1—O2_1—C3_1116.02 (14)O6_2—Mg2_2—O5_2—C8_286.84 (15)
O6_1—Mg1_1—O2_1—C3_165.36 (14)O2_2—Mg2_2—O5_2—C8_2173.27 (14)
O5_1—Mg1_1—O2_1—C3_1160.67 (13)O3_2—Mg2_2—O5_2—C8_25.0 (2)
O3_1—Mg1_1—O2_1—C3_119.11 (13)O4_2—Mg2_2—O5_2—C8_24.69 (14)
O4_1—Mg1_1—O2_1—C3_137.33 (18)O1_2—Mg2_2—O5_2—C8_2176.15 (16)
O1_1—Mg1_1—O2_1—C3_1152.86 (14)C10_2—O1_2—C1_2—C2_2173.22 (17)
O7_1—Mg1_1—O2_1—C2_1106.20 (14)Mg2_2—O1_2—C1_2—C2_244.87 (19)
O6_1—Mg1_1—O2_1—C2_172.42 (14)C3_2—O2_2—C2_2—C1_2178.19 (17)
O5_1—Mg1_1—O2_1—C2_122.89 (18)Mg2_2—O2_2—C2_2—C1_241.0 (2)
O3_1—Mg1_1—O2_1—C2_1156.89 (14)O1_2—C1_2—C2_2—O2_254.0 (2)
O4_1—Mg1_1—O2_1—C2_1175.11 (13)C2_2—O2_2—C3_2—C4_2176.24 (17)
O1_1—Mg1_1—O2_1—C2_115.08 (13)Mg2_2—O2_2—C3_2—C4_242.81 (19)
O7_1—Mg1_1—O3_1—C5_165.75 (14)C5_2—O3_2—C4_2—C3_2174.86 (16)
O6_1—Mg1_1—O3_1—C5_1114.02 (14)Mg2_2—O3_2—C4_2—C3_241.77 (19)
O5_1—Mg1_1—O3_1—C5_132.18 (18)O2_2—C3_2—C4_2—O3_252.3 (2)
O2_1—Mg1_1—O3_1—C5_1148.04 (14)C4_2—O3_2—C5_2—C6_2177.52 (17)
O4_1—Mg1_1—O3_1—C5_120.94 (13)Mg2_2—O3_2—C5_2—C6_248.15 (19)
O1_1—Mg1_1—O3_1—C5_1161.34 (13)C7_2—O4_2—C6_2—C5_2171.25 (17)
O7_1—Mg1_1—O3_1—C4_168.21 (13)Mg2_2—O4_2—C6_2—C5_240.68 (19)
O6_1—Mg1_1—O3_1—C4_1112.02 (13)O3_2—C5_2—C6_2—O4_256.8 (2)
O5_1—Mg1_1—O3_1—C4_1166.14 (12)C6_2—O4_2—C7_2—C8_2178.29 (16)
O2_1—Mg1_1—O3_1—C4_114.08 (12)Mg2_2—O4_2—C7_2—C8_250.53 (18)
O4_1—Mg1_1—O3_1—C4_1154.90 (13)C9_2—O5_2—C8_2—C7_2153.40 (17)
O1_1—Mg1_1—O3_1—C4_127.38 (18)Mg2_2—O5_2—C8_2—C7_219.9 (2)
O7_1—Mg1_1—O4_1—C6_1107.42 (14)O4_2—C7_2—C8_2—O5_243.4 (2)
O6_1—Mg1_1—O4_1—C6_174.10 (14)C8_2—O5_2—C9_2—C10_2156.82 (16)
O5_1—Mg1_1—O4_1—C6_1161.09 (15)Mg2_2—O5_2—C9_2—C10_229.7 (2)
O2_1—Mg1_1—O4_1—C6_130.02 (19)C1_2—O1_2—C10_2—C9_2179.06 (17)
O3_1—Mg1_1—O4_1—C6_111.87 (13)Mg2_2—O1_2—C10_2—C9_249.85 (19)
O1_1—Mg1_1—O4_1—C6_1165.96 (13)O5_2—C9_2—C10_2—O1_249.5 (2)
O7_1—Mg1_1—O4_1—C7_1121.09 (13)O7_3—Mg3_3—O1_3—C1_367.15 (14)
O6_1—Mg1_1—O4_1—C7_157.39 (13)O6_3—Mg3_3—O1_3—C1_3113.68 (13)
O5_1—Mg1_1—O4_1—C7_129.60 (12)O5_3—Mg3_3—O1_3—C1_3156.56 (14)
O2_1—Mg1_1—O4_1—C7_1161.52 (13)O2_3—Mg3_3—O1_3—C1_316.92 (13)
O3_1—Mg1_1—O4_1—C7_1143.37 (13)O3_3—Mg3_3—O1_3—C1_332.98 (18)
O1_1—Mg1_1—O4_1—C7_134.47 (17)O4_3—Mg3_3—O1_3—C1_3156.76 (13)
O7_1—Mg1_1—O5_1—C9_189.34 (15)O7_3—Mg3_3—O1_3—C10_362.35 (13)
O6_1—Mg1_1—O5_1—C9_189.95 (15)O6_3—Mg3_3—O1_3—C10_3116.82 (13)
O2_1—Mg1_1—O5_1—C9_18.21 (19)O5_3—Mg3_3—O1_3—C10_327.05 (13)
O3_1—Mg1_1—O5_1—C9_1171.44 (13)O2_3—Mg3_3—O1_3—C10_3146.42 (14)
O4_1—Mg1_1—O5_1—C9_1177.17 (15)O3_3—Mg3_3—O1_3—C10_3162.48 (13)
O1_1—Mg1_1—O5_1—C9_10.33 (14)O4_3—Mg3_3—O1_3—C10_327.26 (18)
O7_1—Mg1_1—O5_1—C8_190.57 (15)O7_3—Mg3_3—O2_3—C3_3112.84 (14)
O6_1—Mg1_1—O5_1—C8_190.13 (15)O6_3—Mg3_3—O2_3—C3_367.08 (14)
O2_1—Mg1_1—O5_1—C8_1171.71 (13)O5_3—Mg3_3—O2_3—C3_3164.45 (13)
O3_1—Mg1_1—O5_1—C8_18.65 (19)O3_3—Mg3_3—O2_3—C3_316.23 (13)
O4_1—Mg1_1—O5_1—C8_12.74 (14)O1_3—Mg3_3—O2_3—C3_3154.04 (14)
O1_1—Mg1_1—O5_1—C8_1179.58 (15)O4_3—Mg3_3—O2_3—C3_332.56 (18)
C10_1—O1_1—C1_1—C2_1172.64 (16)O7_3—Mg3_3—O2_3—C2_3108.45 (14)
Mg1_1—O1_1—C1_1—C2_144.47 (19)O6_3—Mg3_3—O2_3—C2_371.64 (14)
C3_1—O2_1—C2_1—C1_1179.41 (17)O5_3—Mg3_3—O2_3—C2_325.73 (19)
Mg1_1—O2_1—C2_1—C1_142.7 (2)O3_3—Mg3_3—O2_3—C2_3154.95 (14)
O1_1—C1_1—C2_1—O2_155.0 (2)O1_3—Mg3_3—O2_3—C2_315.32 (13)
C2_1—O2_1—C3_1—C4_1175.03 (17)O4_3—Mg3_3—O2_3—C2_3171.27 (13)
Mg1_1—O2_1—C3_1—C4_146.72 (19)O7_3—Mg3_3—O3_3—C5_369.37 (14)
C5_1—O3_1—C4_1—C3_1175.30 (17)O6_3—Mg3_3—O3_3—C5_3109.75 (14)
Mg1_1—O3_1—C4_1—C3_142.14 (18)O5_3—Mg3_3—O3_3—C5_326.91 (19)
O2_1—C3_1—C4_1—O3_155.3 (2)O2_3—Mg3_3—O3_3—C5_3152.41 (14)
C4_1—O3_1—C5_1—C6_1177.48 (17)O1_3—Mg3_3—O3_3—C5_3168.44 (14)
Mg1_1—O3_1—C5_1—C6_148.45 (19)O4_3—Mg3_3—O3_3—C5_317.73 (13)
C7_1—O4_1—C6_1—C5_1171.31 (16)O7_3—Mg3_3—O3_3—C4_366.73 (13)
Mg1_1—O4_1—C6_1—C5_140.3 (2)O6_3—Mg3_3—O3_3—C4_3114.15 (13)
O3_1—C5_1—C6_1—O4_156.6 (2)O5_3—Mg3_3—O3_3—C4_3163.01 (13)
C6_1—O4_1—C7_1—C8_1178.09 (17)O2_3—Mg3_3—O3_3—C4_316.31 (12)
Mg1_1—O4_1—C7_1—C8_150.17 (19)O1_3—Mg3_3—O3_3—C4_332.34 (18)
C9_1—O5_1—C8_1—C7_1157.79 (17)O4_3—Mg3_3—O3_3—C4_3153.83 (13)
Mg1_1—O5_1—C8_1—C7_122.3 (2)O7_3—Mg3_3—O4_3—C6_3110.40 (14)
O4_1—C7_1—C8_1—O5_144.5 (2)O6_3—Mg3_3—O4_3—C6_370.04 (14)
C8_1—O5_1—C9_1—C10_1152.65 (17)O5_3—Mg3_3—O4_3—C6_3159.26 (15)
Mg1_1—O5_1—C9_1—C10_127.3 (2)O2_3—Mg3_3—O4_3—C6_331.34 (19)
C1_1—O1_1—C10_1—C9_1179.60 (16)O3_3—Mg3_3—O4_3—C6_315.02 (14)
Mg1_1—O1_1—C10_1—C9_151.44 (18)O1_3—Mg3_3—O4_3—C6_3159.05 (13)
O5_1—C9_1—C10_1—O1_148.8 (2)O7_3—Mg3_3—O4_3—C7_3120.38 (13)
O7_2—Mg2_2—O1_2—C10_263.34 (14)O6_3—Mg3_3—O4_3—C7_359.18 (13)
O6_2—Mg2_2—O1_2—C10_2114.98 (13)O5_3—Mg3_3—O4_3—C7_330.03 (12)
O5_2—Mg2_2—O1_2—C10_226.38 (13)O2_3—Mg3_3—O4_3—C7_3160.56 (13)
O2_2—Mg2_2—O1_2—C10_2147.11 (14)O3_3—Mg3_3—O4_3—C7_3144.24 (13)
O3_2—Mg2_2—O1_2—C10_2162.43 (13)O1_3—Mg3_3—O4_3—C7_329.83 (17)
O4_2—Mg2_2—O1_2—C10_225.07 (18)O7_3—Mg3_3—O5_3—C9_394.31 (15)
O7_2—Mg2_2—O1_2—C1_265.71 (13)O6_3—Mg3_3—O5_3—C9_386.28 (15)
O6_2—Mg2_2—O1_2—C1_2115.97 (13)O2_3—Mg3_3—O5_3—C9_313.28 (19)
O5_2—Mg2_2—O1_2—C1_2155.43 (13)O3_3—Mg3_3—O5_3—C9_3167.82 (13)
O2_2—Mg2_2—O1_2—C1_218.06 (12)O1_3—Mg3_3—O5_3—C9_32.78 (13)
O3_2—Mg2_2—O1_2—C1_233.38 (18)O4_3—Mg3_3—O5_3—C9_3177.08 (15)
O4_2—Mg2_2—O1_2—C1_2154.12 (13)O7_3—Mg3_3—O5_3—C8_391.61 (15)
O7_2—Mg2_2—O2_2—C2_2106.09 (14)O6_3—Mg3_3—O5_3—C8_387.80 (15)
O6_2—Mg2_2—O2_2—C2_272.64 (14)O2_3—Mg3_3—O5_3—C8_3172.64 (14)
O5_2—Mg2_2—O2_2—C2_224.39 (19)O3_3—Mg3_3—O5_3—C8_36.3 (2)
O3_2—Mg2_2—O2_2—C2_2156.70 (14)O1_3—Mg3_3—O5_3—C8_3176.87 (16)
O4_2—Mg2_2—O2_2—C2_2174.23 (13)O4_3—Mg3_3—O5_3—C8_33.00 (14)
O1_2—Mg2_2—O2_2—C2_213.85 (13)C10_3—O1_3—C1_3—C2_3173.11 (17)
O7_2—Mg2_2—O2_2—C3_2113.64 (14)Mg3_3—O1_3—C1_3—C2_343.85 (19)
O6_2—Mg2_2—O2_2—C3_267.63 (14)C3_3—O2_3—C2_3—C1_3178.16 (17)
O5_2—Mg2_2—O2_2—C3_2164.66 (13)Mg3_3—O2_3—C2_3—C1_342.5 (2)
O3_2—Mg2_2—O2_2—C3_216.44 (13)O1_3—C1_3—C2_3—O2_354.1 (2)
O4_2—Mg2_2—O2_2—C3_233.97 (18)C2_3—O2_3—C3_3—C4_3176.90 (17)
O1_2—Mg2_2—O2_2—C3_2154.11 (14)Mg3_3—O2_3—C3_3—C4_343.4 (2)
O7_2—Mg2_2—O3_2—C4_267.03 (13)C5_3—O3_3—C4_3—C3_3179.78 (16)
O6_2—Mg2_2—O3_2—C4_2113.86 (13)Mg3_3—O3_3—C4_3—C3_343.43 (19)
O5_2—Mg2_2—O3_2—C4_2163.71 (13)O2_3—C3_3—C4_3—O3_353.8 (2)
O2_2—Mg2_2—O3_2—C4_215.20 (12)C4_3—O3_3—C5_3—C6_3178.42 (17)
O4_2—Mg2_2—O3_2—C4_2154.19 (13)Mg3_3—O3_3—C5_3—C6_345.3 (2)
O1_2—Mg2_2—O3_2—C4_230.54 (18)C7_3—O4_3—C6_3—C5_3170.96 (17)
O7_2—Mg2_2—O3_2—C5_266.55 (14)Mg3_3—O4_3—C6_3—C5_342.8 (2)
O6_2—Mg2_2—O3_2—C5_2112.56 (14)O3_3—C5_3—C6_3—O4_355.9 (2)
O5_2—Mg2_2—O3_2—C5_230.13 (18)C6_3—O4_3—C7_3—C8_3179.82 (17)
O2_2—Mg2_2—O3_2—C5_2148.78 (14)Mg3_3—O4_3—C7_3—C8_351.10 (18)
O4_2—Mg2_2—O3_2—C5_220.61 (13)C9_3—O5_3—C8_3—C7_3151.97 (17)
O1_2—Mg2_2—O3_2—C5_2164.12 (13)Mg3_3—O5_3—C8_3—C7_322.4 (2)
O7_2—Mg2_2—O4_2—C6_2107.71 (14)O4_3—C7_3—C8_3—O5_345.7 (2)
O6_2—Mg2_2—O4_2—C6_274.10 (14)C8_3—O5_3—C9_3—C10_3155.85 (17)
O5_2—Mg2_2—O4_2—C6_2162.00 (14)Mg3_3—O5_3—C9_3—C10_329.7 (2)
O2_2—Mg2_2—O4_2—C6_229.48 (18)C1_3—O1_3—C10_3—C9_3179.90 (16)
O3_2—Mg2_2—O4_2—C6_212.05 (13)Mg3_3—O1_3—C10_3—C9_350.10 (18)
O1_2—Mg2_2—O4_2—C6_2163.32 (13)O5_3—C9_3—C10_3—O1_349.1 (2)
O7_2—Mg2_2—O4_2—C7_2121.01 (13)
(k02155) diaqua(15-crown-5)cobalt(II) nitrate top
Crystal data top
(C10H24O7Co2+)·2(NO3)Dx = 1.641 Mg m3
Mr = 439.24Mo Kα radiation, λ = 0.71073 Å
Tetragonal, P41Cell parameters from 8528 reflections
a = 11.425 (2) Åθ = 1.0–27.5°
c = 27.248 (5) ŵ = 1.04 mm1
V = 3556.7 (10) Å3T = 294 K
Z = 8Block, purple
F(000) = 18320.40 × 0.30 × 0.30 mm
Data collection top
Nonius KappaCCD
diffractometer
6261 independent reflections
Radiation source: fine-focus sealed tube3814 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.072
Detector resolution: 18 pixels mm-1θmax = 25.0°, θmin = 1.5°
ω scans at fixed χ = 55°h = 1313
Absorption correction: multi-scan
SCALEPACK (Otwinowski & Minor, 1997)
k = 1113
Tmin = 0.682, Tmax = 0.747l = 3132
17230 measured reflections
Refinement top
Refinement on F2Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: fullH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.046 w = 1/[σ2(Fo2) + (0.0348P)2]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.096(Δ/σ)max = 0.002
S = 0.94Δρmax = 0.41 e Å3
6261 reflectionsΔρmin = 0.25 e Å3
369 parametersExtinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
52 restraintsExtinction coefficient: 0.00177 (16)
Primary atom site location: structure-invariant direct methodsAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Secondary atom site location: difference Fourier mapAbsolute structure parameter: 0.02 (2)
Crystal data top
(C10H24O7Co2+)·2(NO3)Z = 8
Mr = 439.24Mo Kα radiation
Tetragonal, P41µ = 1.04 mm1
a = 11.425 (2) ÅT = 294 K
c = 27.248 (5) Å0.40 × 0.30 × 0.30 mm
V = 3556.7 (10) Å3
Data collection top
Nonius KappaCCD
diffractometer
6261 independent reflections
Absorption correction: multi-scan
SCALEPACK (Otwinowski & Minor, 1997)
3814 reflections with I > 2σ(I)
Tmin = 0.682, Tmax = 0.747Rint = 0.072
17230 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.046H-atom parameters constrained
wR(F2) = 0.096Δρmax = 0.41 e Å3
S = 0.94Δρmin = 0.25 e Å3
6261 reflectionsAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
369 parametersAbsolute structure parameter: 0.02 (2)
52 restraints
Special details top

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

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Co10.7445 (2)0.16766 (7)0.11497 (7)0.0316 (3)
O110.8731 (5)0.0561 (4)0.0787 (3)0.0430 (8)
O210.8731 (5)0.2811 (5)0.0797 (3)0.0655 (10)
O310.6902 (5)0.3527 (5)0.1246 (3)0.0678 (11)
O410.5989 (5)0.1737 (5)0.1699 (3)0.0469 (7)
O510.6762 (5)0.0132 (4)0.1230 (3)0.0426 (8)
O610.6439 (6)0.1641 (6)0.0513 (3)0.0462 (8)
H1W0.58050.14480.05150.069*
H2W0.65190.20560.02830.069*
O710.8477 (6)0.1493 (6)0.1763 (3)0.0448 (8)
H3W0.91890.14570.17370.067*
H4W0.84290.15850.20550.067*
C110.9350 (9)0.1101 (7)0.0404 (4)0.0620 (17)
H11A0.88620.11560.01130.074*
H11B1.00420.06480.03220.074*
C210.9695 (8)0.2307 (7)0.0577 (4)0.0497 (14)
H21A1.03350.22540.08090.060*
H21B0.99480.27800.03010.060*
C310.8634 (10)0.3965 (7)0.0857 (5)0.097 (3)
H31A0.85480.43140.05350.116*
H31B0.93670.42480.09920.116*
C410.7738 (8)0.4386 (7)0.1150 (7)0.0801 (17)
H41A0.73650.50420.09870.096*
H41B0.80610.46650.14570.096*
C510.6138 (8)0.3765 (7)0.1634 (4)0.0602 (16)
H51A0.57080.44810.15700.072*
H51B0.65760.38660.19360.072*
C610.5311 (8)0.2762 (7)0.1683 (4)0.0533 (15)
H61A0.48520.28380.19810.064*
H61B0.47800.27390.14050.064*
C710.5324 (8)0.0692 (7)0.1737 (4)0.0586 (16)
H71A0.47220.06710.14860.070*
H71B0.49530.06420.20570.070*
C810.6173 (7)0.0299 (8)0.1668 (3)0.0525 (15)
H81A0.67260.03190.19380.063*
H81B0.57560.10380.16600.063*
C910.7634 (9)0.0987 (5)0.1125 (5)0.0447 (11)
H91A0.72750.17430.10670.054*
H91B0.81720.10590.13990.054*
C1010.8289 (8)0.0568 (6)0.0663 (4)0.0544 (14)
H10A0.89230.10990.05820.065*
H10B0.77600.05200.03850.065*
Co20.2543 (2)0.66298 (7)0.11167 (7)0.0290 (3)
O120.1223 (4)0.5506 (4)0.1468 (3)0.0430 (8)
O220.1277 (5)0.7769 (5)0.1483 (3)0.0655 (10)
O320.3081 (5)0.8472 (5)0.0996 (3)0.0678 (11)
O420.3993 (5)0.6672 (5)0.0576 (3)0.0469 (7)
O520.3217 (5)0.4797 (4)0.1041 (2)0.0426 (8)
O620.3545 (6)0.6561 (7)0.1745 (3)0.0462 (8)
H5W0.42310.65690.17820.069*
H6W0.33370.70620.19290.069*
O720.1511 (6)0.6475 (6)0.0499 (3)0.0448 (8)
H7W0.08770.62360.04660.067*
H8W0.14860.71070.03980.067*
C120.0607 (9)0.6062 (7)0.1856 (4)0.0620 (17)
H12A0.10940.61030.21470.074*
H12B0.00950.56230.19350.074*
C220.0292 (8)0.7263 (7)0.1688 (4)0.0497 (14)
H22A0.03320.72240.14470.060*
H22B0.00220.77270.19640.060*
C320.1308 (9)0.8891 (7)0.1360 (5)0.097 (3)
H32A0.11840.93410.16580.116*
H32B0.06410.90380.11490.116*
C420.2302 (9)0.9357 (7)0.1125 (7)0.0801 (17)
H42A0.20630.97780.08330.096*
H42B0.26880.99060.13430.096*
C520.3873 (8)0.8716 (7)0.0629 (4)0.0602 (16)
H52A0.43280.94050.07110.072*
H52B0.34670.88610.03220.072*
C620.4647 (8)0.7684 (7)0.0581 (4)0.0533 (15)
H62A0.50960.77420.02800.064*
H62B0.51910.76630.08540.064*
C720.4643 (7)0.5618 (7)0.0523 (4)0.0586 (16)
H72A0.52580.55770.07680.070*
H72B0.49990.55800.02000.070*
C820.3794 (7)0.4628 (8)0.0590 (3)0.0525 (15)
H82A0.32310.46200.03230.063*
H82B0.42070.38860.05910.063*
C920.2310 (8)0.3969 (5)0.1127 (5)0.0447 (11)
H92A0.26370.31950.11800.054*
H92B0.17810.39360.08490.054*
C1020.1661 (8)0.4386 (6)0.1587 (4)0.0544 (14)
H10C0.10260.38560.16670.065*
H10D0.21890.44310.18650.065*
N10.3495 (9)0.1544 (9)0.0227 (4)0.034 (3)
O810.3913 (10)0.1084 (11)0.0143 (5)0.087 (4)
O910.2498 (9)0.2013 (12)0.0187 (4)0.079 (4)
O1010.3997 (8)0.1622 (8)0.0620 (4)0.049 (3)
N20.1486 (11)0.1553 (9)0.2089 (5)0.047 (3)
O820.1091 (10)0.0922 (11)0.2412 (5)0.096 (4)
O920.2471 (7)0.1979 (10)0.2127 (4)0.051 (3)
O1020.0882 (8)0.1656 (8)0.1684 (4)0.050 (3)
N30.6552 (12)0.6683 (9)0.2043 (5)0.045 (3)
O830.6104 (10)0.6202 (11)0.2393 (5)0.089 (4)
O930.7539 (8)0.7002 (11)0.2072 (5)0.075 (4)
O1030.5941 (8)0.6702 (8)0.1644 (4)0.047 (3)
N40.8515 (9)0.6572 (10)0.0219 (5)0.038 (3)
O840.8882 (10)0.6058 (11)0.0136 (5)0.093 (4)
O940.7552 (9)0.7098 (11)0.0177 (5)0.083 (4)
O1040.9054 (8)0.6668 (8)0.0596 (4)0.048 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0332 (6)0.0257 (5)0.0360 (8)0.0004 (10)0.0024 (6)0.0005 (12)
O110.050 (2)0.0328 (19)0.0463 (17)0.0023 (14)0.0010 (16)0.0095 (16)
O210.055 (2)0.049 (2)0.093 (3)0.0063 (16)0.021 (2)0.007 (2)
O310.081 (2)0.042 (2)0.080 (3)0.0006 (19)0.024 (2)0.008 (2)
O410.0406 (19)0.0444 (19)0.0557 (19)0.0004 (17)0.0078 (16)0.0037 (19)
O510.0429 (17)0.0358 (17)0.049 (2)0.0027 (14)0.0034 (17)0.0010 (16)
O610.0419 (18)0.0522 (18)0.0444 (17)0.0064 (18)0.0072 (14)0.019 (2)
O710.0379 (17)0.0556 (19)0.0408 (16)0.0032 (17)0.0140 (14)0.0089 (18)
C110.060 (4)0.072 (4)0.054 (3)0.030 (3)0.023 (3)0.003 (3)
C210.037 (3)0.069 (4)0.043 (3)0.005 (3)0.017 (3)0.008 (3)
C310.097 (5)0.023 (3)0.170 (8)0.007 (3)0.031 (5)0.015 (4)
C410.076 (4)0.043 (3)0.122 (4)0.009 (3)0.022 (5)0.003 (5)
C510.051 (3)0.052 (4)0.077 (4)0.011 (3)0.011 (3)0.010 (3)
C610.051 (3)0.051 (4)0.058 (4)0.021 (3)0.009 (3)0.014 (3)
C710.059 (4)0.054 (4)0.063 (4)0.006 (3)0.022 (3)0.013 (3)
C810.061 (4)0.052 (4)0.044 (3)0.007 (3)0.001 (3)0.006 (3)
C910.055 (3)0.0256 (19)0.053 (2)0.013 (2)0.004 (3)0.000 (4)
C1010.074 (4)0.023 (3)0.067 (4)0.005 (3)0.006 (3)0.018 (2)
Co20.0315 (5)0.0236 (5)0.0320 (7)0.0006 (10)0.0002 (6)0.0026 (12)
O120.050 (2)0.0328 (19)0.0463 (17)0.0023 (14)0.0010 (16)0.0095 (16)
O220.055 (2)0.049 (2)0.093 (3)0.0063 (16)0.021 (2)0.007 (2)
O320.081 (2)0.042 (2)0.080 (3)0.0006 (19)0.024 (2)0.008 (2)
O420.0406 (19)0.0444 (19)0.0557 (19)0.0004 (17)0.0078 (16)0.0037 (19)
O520.0429 (17)0.0358 (17)0.049 (2)0.0027 (14)0.0034 (17)0.0010 (16)
O620.0419 (18)0.0522 (18)0.0444 (17)0.0064 (18)0.0072 (14)0.019 (2)
O720.0379 (17)0.0556 (19)0.0408 (16)0.0032 (17)0.0140 (14)0.0089 (18)
C120.060 (4)0.072 (4)0.054 (3)0.030 (3)0.023 (3)0.003 (3)
C220.037 (3)0.069 (4)0.043 (3)0.005 (3)0.017 (3)0.008 (3)
C320.097 (5)0.023 (3)0.170 (8)0.007 (3)0.031 (5)0.015 (4)
C420.076 (4)0.043 (3)0.122 (4)0.009 (3)0.022 (5)0.003 (5)
C520.051 (3)0.052 (4)0.077 (4)0.011 (3)0.011 (3)0.010 (3)
C620.051 (3)0.051 (4)0.058 (4)0.021 (3)0.009 (3)0.014 (3)
C720.059 (4)0.054 (4)0.063 (4)0.006 (3)0.022 (3)0.013 (3)
C820.061 (4)0.052 (4)0.044 (3)0.007 (3)0.001 (3)0.006 (3)
C920.055 (3)0.0256 (19)0.053 (2)0.013 (2)0.004 (3)0.000 (4)
C1020.074 (4)0.023 (3)0.067 (4)0.005 (3)0.006 (3)0.018 (2)
N10.028 (6)0.036 (6)0.038 (7)0.006 (5)0.009 (5)0.008 (5)
O810.086 (8)0.130 (9)0.045 (7)0.053 (7)0.001 (6)0.026 (7)
O910.064 (8)0.101 (9)0.073 (8)0.033 (6)0.028 (6)0.021 (7)
O1010.054 (6)0.048 (6)0.043 (6)0.005 (5)0.027 (5)0.004 (5)
N20.074 (9)0.022 (6)0.044 (7)0.002 (6)0.024 (6)0.003 (5)
O820.080 (9)0.132 (10)0.078 (9)0.045 (7)0.004 (7)0.030 (8)
O920.034 (6)0.066 (7)0.054 (6)0.016 (5)0.016 (4)0.021 (5)
O1020.045 (6)0.053 (6)0.052 (7)0.002 (5)0.008 (5)0.019 (5)
N30.062 (8)0.024 (6)0.050 (8)0.004 (5)0.004 (7)0.002 (6)
O830.093 (9)0.125 (10)0.048 (7)0.002 (7)0.024 (7)0.011 (7)
O930.032 (6)0.099 (8)0.093 (10)0.021 (5)0.016 (5)0.017 (7)
O1030.050 (6)0.049 (6)0.044 (6)0.009 (5)0.010 (5)0.012 (5)
N40.023 (6)0.046 (7)0.044 (7)0.001 (5)0.010 (5)0.003 (6)
O840.091 (8)0.131 (9)0.057 (7)0.042 (7)0.003 (6)0.057 (7)
O940.080 (8)0.068 (7)0.100 (9)0.027 (6)0.039 (6)0.046 (7)
O1040.049 (6)0.049 (6)0.047 (7)0.006 (5)0.023 (5)0.009 (5)
Geometric parameters (Å, º) top
Co1—O712.057 (8)Co2—O522.241 (5)
Co1—O612.081 (8)O12—C1021.411 (8)
Co1—O212.182 (6)O12—C121.420 (9)
Co1—O112.183 (6)O22—C321.326 (8)
Co1—O312.218 (6)O22—C221.383 (9)
Co1—O512.220 (5)O32—C521.379 (8)
Co1—O412.238 (7)O32—C421.392 (8)
O11—C111.404 (8)O42—C621.377 (8)
O11—C1011.427 (7)O42—C721.423 (8)
O21—C311.334 (8)O52—C821.408 (8)
O21—C211.379 (9)O52—C921.423 (8)
O31—C411.394 (8)O62—H5W0.790
O31—C511.399 (8)O62—H6W0.797
O41—C611.406 (8)O72—H7W0.780
O41—C711.418 (9)O72—H8W0.772
O51—C811.381 (8)C12—C221.489 (9)
O51—C911.424 (8)C12—H12A0.9700
O61—H1W0.758C12—H12B0.9700
O61—H2W0.791C22—H22A0.9700
O71—H3W0.817C22—H22B0.9700
O71—H4W0.804C32—C421.409 (10)
C11—C211.509 (9)C32—H32A0.9700
C11—H11A0.9700C32—H32B0.9700
C11—H11B0.9700C42—H42A0.9700
C21—H21A0.9700C42—H42B0.9700
C21—H21B0.9700C52—C621.479 (9)
C31—C411.384 (11)C52—H52A0.9700
C31—H31A0.9700C52—H52B0.9700
C31—H31B0.9700C62—H62A0.9700
C41—H41A0.9700C62—H62B0.9700
C41—H41B0.9700C72—C821.501 (9)
C51—C611.491 (9)C72—H72A0.9700
C51—H51A0.9700C72—H72B0.9700
C51—H51B0.9700C82—H82A0.9700
C61—H61A0.9700C82—H82B0.9700
C61—H61B0.9700C92—C1021.531 (10)
C71—C811.503 (10)C92—H92A0.9700
C71—H71A0.9700C92—H92B0.9700
C71—H71B0.9700C102—H10C0.9700
C81—H81A0.9700C102—H10D0.9700
C81—H81B0.9700N1—O1011.217 (15)
C91—C1011.541 (10)N1—O811.233 (15)
C91—H91A0.9700N1—O911.264 (13)
C91—H91B0.9700N2—O821.226 (16)
C101—H10A0.9700N2—O921.230 (13)
C101—H10B0.9700N2—O1021.306 (16)
Co2—O622.062 (8)N3—O931.187 (14)
Co2—O722.063 (8)N3—O831.214 (16)
Co2—O222.187 (6)N3—O1031.292 (15)
Co2—O122.199 (6)N4—O1041.203 (15)
Co2—O322.217 (6)N4—O841.206 (15)
Co2—O422.219 (7)N4—O941.259 (13)
O71—Co1—O61172.8 (2)O62—Co2—O3290.3 (3)
O71—Co1—O2191.8 (3)O72—Co2—O3296.8 (3)
O61—Co1—O2191.0 (3)O22—Co2—O3271.7 (2)
O71—Co1—O1185.5 (3)O12—Co2—O32144.0 (3)
O61—Co1—O1189.0 (3)O62—Co2—O4297.9 (3)
O21—Co1—O1172.1 (2)O72—Co2—O4283.4 (3)
O71—Co1—O3199.3 (3)O22—Co2—O42141.7 (3)
O61—Co1—O3187.9 (3)O12—Co2—O42144.5 (2)
O21—Co1—O3171.0 (2)O32—Co2—O4271.0 (2)
O11—Co1—O31142.9 (3)O62—Co2—O5281.4 (3)
O71—Co1—O5191.5 (3)O72—Co2—O5292.4 (3)
O61—Co1—O5182.6 (3)O22—Co2—O52145.7 (3)
O21—Co1—O51146.4 (3)O12—Co2—O5274.4 (2)
O11—Co1—O5174.8 (2)O32—Co2—O52141.1 (2)
O31—Co1—O51141.0 (2)O42—Co2—O5272.7 (2)
O71—Co1—O4183.4 (3)C102—O12—C12114.2 (6)
O61—Co1—O4198.5 (3)C102—O12—Co2112.7 (5)
O21—Co1—O41140.9 (2)C12—O12—Co2113.7 (5)
O11—Co1—O41145.2 (2)C32—O22—C22121.9 (7)
O31—Co1—O4171.6 (2)C32—O22—Co2116.3 (6)
O51—Co1—O4172.6 (2)C22—O22—Co2118.3 (5)
C11—O11—C101113.6 (6)C52—O32—C42117.1 (7)
C11—O11—Co1114.8 (5)C52—O32—Co2118.8 (6)
C101—O11—Co1113.4 (5)C42—O32—Co2118.4 (5)
C31—O21—C21122.2 (7)C62—O42—C72115.4 (6)
C31—O21—Co1118.5 (6)C62—O42—Co2114.6 (5)
C21—O21—Co1118.8 (5)C72—O42—Co2116.0 (5)
C41—O31—C51115.6 (7)C82—O52—C92113.2 (7)
C41—O31—Co1117.2 (5)C82—O52—Co2111.7 (5)
C51—O31—Co1116.7 (5)C92—O52—Co2110.8 (4)
C61—O41—C71114.0 (6)Co2—O62—H5W130.9
C61—O41—Co1114.5 (5)Co2—O62—H6W109.1
C71—O41—Co1114.9 (5)H5W—O62—H6W102.1
C81—O51—C91114.8 (7)Co2—O72—H7W130.7
C81—O51—Co1112.6 (5)Co2—O72—H8W103.3
C91—O51—Co1111.9 (4)H7W—O72—H8W104.7
Co1—O61—H1W121.9O12—C12—C22107.7 (8)
Co1—O61—H2W125.8O12—C12—H12A110.2
H1W—O61—H2W106.9C22—C12—H12A110.2
Co1—O71—H3W120.3O12—C12—H12B110.2
Co1—O71—H4W138.7C22—C12—H12B110.2
H3W—O71—H4W99.3H12A—C12—H12B108.5
O11—C11—C21107.4 (7)O22—C22—C12108.2 (8)
O11—C11—H11A110.2O22—C22—H22A110.1
C21—C11—H11A110.2C12—C22—H22A110.1
O11—C11—H11B110.2O22—C22—H22B110.1
C21—C11—H11B110.2C12—C22—H22B110.1
H11A—C11—H11B108.5H22A—C22—H22B108.4
O21—C21—C11108.0 (7)O22—C32—C42120.1 (9)
O21—C21—H21A110.1O22—C32—H32A107.3
C11—C21—H21A110.1C42—C32—H32A107.3
O21—C21—H21B110.1O22—C32—H32B107.3
C11—C21—H21B110.1C42—C32—H32B107.3
H21A—C21—H21B108.4H32A—C32—H32B106.9
O21—C31—C41118.4 (9)O32—C42—C32110.8 (8)
O21—C31—H31A107.7O32—C42—H42A109.5
C41—C31—H31A107.7C32—C42—H42A109.5
O21—C31—H31B107.7O32—C42—H42B109.5
C41—C31—H31B107.7C32—C42—H42B109.5
H31A—C31—H31B107.1H42A—C42—H42B108.1
C31—C41—O31111.8 (8)O32—C52—C62107.2 (7)
C31—C41—H41A109.3O32—C52—H52A110.3
O31—C41—H41A109.3C62—C52—H52A110.3
C31—C41—H41B109.3O32—C52—H52B110.3
O31—C41—H41B109.3C62—C52—H52B110.3
H41A—C41—H41B107.9H52A—C52—H52B108.5
O31—C51—C61108.3 (7)O42—C62—C52110.2 (7)
O31—C51—H51A110.0O42—C62—H62A109.6
C61—C51—H51A110.0C52—C62—H62A109.6
O31—C51—H51B110.0O42—C62—H62B109.6
C61—C51—H51B110.0C52—C62—H62B109.6
H51A—C51—H51B108.4H62A—C62—H62B108.1
O41—C61—C51107.1 (7)O42—C72—C82106.7 (7)
O41—C61—H61A110.3O42—C72—H72A110.4
C51—C61—H61A110.3C82—C72—H72A110.4
O41—C61—H61B110.3O42—C72—H72B110.4
C51—C61—H61B110.3C82—C72—H72B110.4
H61A—C61—H61B108.6H72A—C72—H72B108.6
O41—C71—C81106.2 (7)O52—C82—C72107.8 (7)
O41—C71—H71A110.5O52—C82—H82A110.2
C81—C71—H71A110.5C72—C82—H82A110.2
O41—C71—H71B110.5O52—C82—H82B110.2
C81—C71—H71B110.5C72—C82—H82B110.2
H71A—C71—H71B108.7H82A—C82—H82B108.5
O51—C81—C71108.6 (7)O52—C92—C102106.4 (7)
O51—C81—H81A110.0O52—C92—H92A110.5
C71—C81—H81A110.0C102—C92—H92A110.5
O51—C81—H81B110.0O52—C92—H92B110.5
C71—C81—H81B110.0C102—C92—H92B110.5
H81A—C81—H81B108.4H92A—C92—H92B108.6
O51—C91—C101106.9 (6)O12—C102—C92105.4 (6)
O51—C91—H91A110.3O12—C102—H10C110.7
C101—C91—H91A110.3C92—C102—H10C110.7
O51—C91—H91B110.3O12—C102—H10D110.7
C101—C91—H91B110.3C92—C102—H10D110.7
H91A—C91—H91B108.6H10C—C102—H10D108.8
O11—C101—C91105.0 (7)O101—N1—O81124.6 (12)
O11—C101—H10A110.7O101—N1—O91118.0 (12)
C91—C101—H10A110.7O81—N1—O91117.3 (13)
O11—C101—H10B110.7O82—N2—O92120.6 (13)
C91—C101—H10B110.7O82—N2—O102117.7 (13)
H10A—C101—H10B108.8O92—N2—O102121.3 (12)
O62—Co2—O72172.80 (18)O93—N3—O83119.1 (15)
O62—Co2—O2290.6 (3)O93—N3—O103124.4 (13)
O72—Co2—O2292.7 (3)O83—N3—O103116.1 (13)
O62—Co2—O1289.8 (3)O104—N4—O84123.4 (12)
O72—Co2—O1285.0 (3)O104—N4—O94118.7 (12)
O22—Co2—O1272.3 (2)O84—N4—O94117.7 (14)
O71—Co1—O11—C11115.8 (6)O62—Co2—O12—C10262.8 (6)
O61—Co1—O11—C1168.9 (6)O72—Co2—O12—C102112.1 (6)
O21—Co1—O11—C1122.4 (6)O22—Co2—O12—C102153.5 (6)
O31—Co1—O11—C1116.2 (9)O32—Co2—O12—C102153.1 (6)
O51—Co1—O11—C11151.5 (6)O42—Co2—O12—C10240.7 (8)
O41—Co1—O11—C11172.5 (7)O52—Co2—O12—C10218.3 (6)
O71—Co1—O11—C101111.4 (6)O62—Co2—O12—C1269.2 (6)
O61—Co1—O11—C10163.9 (6)O72—Co2—O12—C12115.9 (6)
O21—Co1—O11—C101155.2 (6)O22—Co2—O12—C1221.5 (6)
O31—Co1—O11—C101149.1 (6)O32—Co2—O12—C1221.0 (9)
O51—Co1—O11—C10118.6 (6)O42—Co2—O12—C12172.7 (6)
O41—Co1—O11—C10139.7 (8)O52—Co2—O12—C12150.3 (6)
O71—Co1—O21—C3192.2 (9)O62—Co2—O22—C32104.7 (9)
O61—Co1—O21—C3194.4 (9)O72—Co2—O22—C3281.7 (9)
O11—Co1—O21—C31176.9 (9)O12—Co2—O22—C32165.6 (9)
O31—Co1—O21—C317.0 (8)O32—Co2—O22—C3214.6 (8)
O51—Co1—O21—C31172.3 (8)O42—Co2—O22—C321.1 (11)
O41—Co1—O21—C3110.4 (11)O52—Co2—O22—C32179.8 (8)
O71—Co1—O21—C2179.4 (8)O62—Co2—O22—C2296.2 (7)
O61—Co1—O21—C2194.0 (7)O72—Co2—O22—C2277.3 (7)
O11—Co1—O21—C215.3 (7)O12—Co2—O22—C226.6 (7)
O31—Co1—O21—C21178.6 (8)O32—Co2—O22—C22173.7 (8)
O51—Co1—O21—C2116.1 (11)O42—Co2—O22—C22160.1 (7)
O41—Co1—O21—C21161.2 (7)O52—Co2—O22—C2220.8 (10)
O71—Co1—O31—C4174.0 (9)O62—Co2—O32—C52106.2 (7)
O61—Co1—O31—C41106.5 (9)O72—Co2—O32—C5272.7 (6)
O21—Co1—O31—C4114.8 (9)O22—Co2—O32—C52163.3 (7)
O11—Co1—O31—C4121.0 (11)O12—Co2—O32—C52163.7 (7)
O51—Co1—O31—C41178.1 (9)O42—Co2—O32—C527.9 (6)
O41—Co1—O31—C41153.8 (9)O52—Co2—O32—C5229.7 (9)
O71—Co1—O31—C5169.4 (6)O62—Co2—O32—C42101.2 (10)
O61—Co1—O31—C51110.1 (6)O72—Co2—O32—C4279.9 (10)
O21—Co1—O31—C51158.2 (6)O22—Co2—O32—C4210.7 (10)
O11—Co1—O31—C51164.4 (6)O12—Co2—O32—C4211.1 (12)
O51—Co1—O31—C5134.7 (9)O42—Co2—O32—C42160.5 (10)
O41—Co1—O31—C5110.4 (6)O52—Co2—O32—C42177.8 (10)
O71—Co1—O41—C61121.6 (6)O62—Co2—O42—C6268.1 (6)
O61—Co1—O41—C6165.3 (6)O72—Co2—O42—C62119.0 (6)
O21—Co1—O41—C6136.9 (8)O22—Co2—O42—C6233.1 (9)
O11—Co1—O41—C61166.0 (6)O12—Co2—O42—C62169.1 (6)
O31—Co1—O41—C6119.5 (6)O32—Co2—O42—C6219.5 (6)
O51—Co1—O41—C61144.7 (6)O52—Co2—O42—C62146.4 (6)
O71—Co1—O41—C71103.5 (6)O62—Co2—O42—C7270.4 (6)
O61—Co1—O41—C7169.5 (6)O72—Co2—O42—C72102.5 (6)
O21—Co1—O41—C71171.7 (6)O22—Co2—O42—C72171.5 (6)
O11—Co1—O41—C7131.1 (8)O12—Co2—O42—C7230.6 (9)
O31—Co1—O41—C71154.4 (6)O32—Co2—O42—C72157.9 (6)
O51—Co1—O41—C719.9 (6)O52—Co2—O42—C728.0 (6)
O71—Co1—O51—C8161.1 (6)O62—Co2—O52—C82124.1 (6)
O61—Co1—O51—C81122.9 (6)O72—Co2—O52—C8259.4 (6)
O21—Co1—O51—C81156.6 (7)O22—Co2—O52—C82157.6 (6)
O11—Co1—O51—C81146.1 (6)O12—Co2—O52—C82143.6 (6)
O31—Co1—O51—C8145.7 (8)O32—Co2—O52—C8244.5 (8)
O41—Co1—O51—C8121.5 (5)O42—Co2—O52—C8223.0 (5)
O71—Co1—O51—C9170.0 (7)O62—Co2—O52—C92108.6 (7)
O61—Co1—O51—C91106.0 (7)O72—Co2—O52—C9267.9 (7)
O21—Co1—O51—C9125.6 (10)O22—Co2—O52—C9230.3 (9)
O11—Co1—O51—C9115.0 (7)O12—Co2—O52—C9216.3 (7)
O31—Co1—O51—C91176.8 (7)O32—Co2—O52—C92171.8 (7)
O41—Co1—O51—C91152.6 (7)O42—Co2—O52—C92150.3 (7)
C101—O11—C11—C21176.5 (8)C102—O12—C12—C22175.3 (8)
Co1—O11—C11—C2143.8 (9)Co2—O12—C12—C2244.0 (9)
C31—O21—C21—C11159.8 (10)C32—O22—C22—C12171.0 (10)
Co1—O21—C21—C1129.0 (11)Co2—O22—C22—C1231.2 (10)
O11—C11—C21—O2145.6 (11)O12—C12—C22—O2247.5 (11)
C21—O21—C31—C41169.8 (12)C22—O22—C32—C42176.1 (13)
Co1—O21—C31—C411.5 (16)Co2—O22—C32—C4217.9 (17)
O21—C31—C41—O3114.1 (19)C52—O32—C42—C32158.5 (12)
C51—O31—C41—C31164.0 (12)Co2—O32—C42—C325.5 (17)
Co1—O31—C41—C3120.2 (16)O22—C32—C42—O328 (2)
C41—O31—C51—C61179.9 (9)C42—O32—C52—C62176.3 (10)
Co1—O31—C51—C6136.1 (10)Co2—O32—C52—C6230.8 (10)
C71—O41—C61—C51179.0 (9)C72—O42—C62—C52179.0 (9)
Co1—O41—C61—C5143.8 (10)Co2—O42—C62—C5242.3 (10)
O31—C51—C61—O4150.7 (11)O32—C52—C62—O4246.3 (11)
C61—O41—C71—C81171.1 (8)C62—O42—C72—C82173.0 (7)
Co1—O41—C71—C8136.1 (9)Co2—O42—C72—C8234.8 (9)
C91—O51—C81—C71177.6 (8)C92—O52—C82—C72174.7 (7)
Co1—O51—C81—C7148.0 (9)Co2—O52—C82—C7248.8 (8)
O41—C71—C81—O5154.5 (10)O42—C72—C82—O5253.9 (10)
C81—O51—C91—C101173.0 (8)C82—O52—C92—C102171.5 (8)
Co1—O51—C91—C10143.0 (9)Co2—O52—C92—C10245.1 (9)
C11—O11—C101—C91179.1 (8)C12—O12—C102—C92178.6 (8)
Co1—O11—C101—C9145.7 (8)Co2—O12—C102—C9246.8 (8)
O51—C91—C101—O1157.6 (10)O52—C92—C102—O1260.4 (10)
(k02099) diaqua(15-crown-5)cobalt(II) nitrate top
Crystal data top
(C10H24O7Co2+)·2(NO3)Dx = 1.688 Mg m3
Mr = 439.24Mo Kα radiation, λ = 0.71073 Å
Tetragonal, P41Cell parameters from 15108 reflections
a = 11.306 (2) Åθ = 1.0–27.5°
c = 27.041 (5) ŵ = 1.07 mm1
V = 3456.2 (10) Å3T = 90 K
Z = 8Plate, purple
F(000) = 18320.30 × 0.20 × 0.05 mm
Data collection top
Nonius KappaCCD
diffractometer
6076 independent reflections
Radiation source: fine-focus sealed tube4216 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.135
Detector resolution: 18 pixels mm-1θmax = 25.0°, θmin = 1.5°
ω scans at fixed χ = 55°h = 1313
Absorption correction: multi-scan
SCALEPACK (Otwinowski & Minor, 1997)
k = 1313
Tmin = 0.741, Tmax = 0.949l = 3232
23271 measured reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.048H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.075 w = 1/[σ2(Fo2) + (0.0217P)2]
where P = (Fo2 + 2Fc2)/3
S = 0.98(Δ/σ)max = 0.005
6076 reflectionsΔρmax = 0.31 e Å3
495 parametersΔρmin = 0.32 e Å3
13 restraintsAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.004 (17)
Crystal data top
(C10H24O7Co2+)·2(NO3)Z = 8
Mr = 439.24Mo Kα radiation
Tetragonal, P41µ = 1.07 mm1
a = 11.306 (2) ÅT = 90 K
c = 27.041 (5) Å0.30 × 0.20 × 0.05 mm
V = 3456.2 (10) Å3
Data collection top
Nonius KappaCCD
diffractometer
6076 independent reflections
Absorption correction: multi-scan
SCALEPACK (Otwinowski & Minor, 1997)
4216 reflections with I > 2σ(I)
Tmin = 0.741, Tmax = 0.949Rint = 0.135
23271 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.048H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.075Δρmax = 0.31 e Å3
S = 0.98Δρmin = 0.32 e Å3
6076 reflectionsAbsolute structure: Flack H D (1983), Acta Cryst. A39, 876-881
495 parametersAbsolute structure parameter: 0.004 (17)
13 restraints
Special details top

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

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Co10.74184 (8)0.17728 (6)0.11633 (3)0.0178 (2)
O110.8684 (3)0.0663 (3)0.07610 (15)0.0175 (11)
O210.8871 (4)0.2905 (4)0.08979 (16)0.0248 (11)
O310.6860 (3)0.3663 (3)0.12446 (16)0.0206 (11)
O410.5966 (4)0.1823 (3)0.17108 (16)0.0190 (12)
O510.6683 (3)0.0044 (3)0.12047 (16)0.0170 (10)
O610.6421 (4)0.1816 (4)0.05224 (18)0.0237 (12)
H1W0.574 (2)0.169 (5)0.050 (2)0.036*
H2W0.656 (4)0.232 (4)0.0338 (19)0.036*
O710.8430 (4)0.1423 (4)0.17750 (17)0.0226 (12)
H3W0.910 (2)0.140 (6)0.174 (2)0.034*
H4W0.830 (5)0.169 (5)0.2036 (13)0.034*
C110.9234 (6)0.1290 (6)0.0360 (2)0.0235 (17)
H11A0.86430.15020.01050.028*
H11B0.98600.08020.02060.028*
C210.9747 (6)0.2368 (5)0.0588 (3)0.0209 (17)
H21A1.04520.21560.07870.025*
H21B0.99950.29290.03270.025*
C310.8588 (6)0.4113 (6)0.0799 (2)0.029 (2)
H31A0.81910.41850.04750.035*
H31B0.93170.45970.07930.035*
C410.7800 (6)0.4518 (5)0.1194 (3)0.0283 (18)
H41A0.82420.45880.15090.034*
H41B0.74680.53040.11110.034*
C510.6109 (5)0.3884 (5)0.1660 (2)0.0193 (16)
H51A0.56810.46410.16190.023*
H51B0.65780.39220.19690.023*
C610.5257 (5)0.2870 (5)0.1678 (2)0.0201 (17)
H61A0.47310.29380.19690.024*
H61B0.47630.28530.13760.024*
C710.5272 (6)0.0770 (5)0.1742 (2)0.0233 (17)
H71A0.46550.07680.14820.028*
H71B0.48800.07180.20680.028*
C810.6103 (5)0.0261 (5)0.1671 (2)0.0213 (17)
H81A0.66880.02970.19430.026*
H81B0.56600.10160.16610.026*
C910.7569 (5)0.0922 (4)0.1079 (2)0.0166 (14)
H91A0.71940.16980.10130.020*
H91B0.81460.10140.13510.020*
C1010.8163 (5)0.0458 (5)0.0623 (2)0.0215 (17)
H10A0.87810.10150.05080.026*
H10B0.75800.03470.03530.026*
Co20.25371 (8)0.66162 (6)0.11134 (3)0.0164 (2)
O120.1148 (3)0.5511 (4)0.14582 (16)0.0180 (11)
O220.1297 (4)0.7805 (3)0.14925 (16)0.0218 (11)
O320.3129 (4)0.8461 (3)0.10067 (17)0.0335 (14)
O420.3971 (4)0.6622 (3)0.05618 (17)0.0210 (12)
O520.3164 (3)0.4759 (3)0.10343 (16)0.0180 (10)
O620.3513 (4)0.6519 (4)0.17506 (16)0.0184 (11)
H5W0.420 (2)0.659 (6)0.172 (2)0.028*
H6W0.338 (4)0.679 (5)0.2010 (13)0.028*
O720.1487 (4)0.6470 (4)0.04890 (17)0.0225 (12)
H7W0.080 (2)0.661 (5)0.049 (2)0.034*
H8W0.170 (4)0.685 (5)0.0255 (16)0.034*
C120.0571 (6)0.6094 (5)0.1866 (2)0.0203 (17)
H12A0.11150.61660.21510.024*
H12B0.01390.56460.19710.024*
C220.0232 (6)0.7287 (5)0.1676 (2)0.0221 (18)
H22A0.03620.72160.14080.026*
H22B0.01060.77760.19450.026*
C320.1195 (6)0.8910 (6)0.1271 (3)0.042 (2)
H32A0.07640.94530.14950.050*
H32B0.07360.88390.09610.050*
C420.2362 (6)0.9394 (5)0.1164 (4)0.0408 (19)
H42A0.23000.99990.09000.049*
H42B0.26890.97770.14630.049*
C520.3868 (5)0.8690 (5)0.0596 (3)0.0258 (18)
H52A0.43230.94280.06480.031*
H52B0.33880.87790.02920.031*
C620.4682 (5)0.7666 (5)0.0549 (2)0.0184 (17)
H62A0.51240.77100.02330.022*
H62B0.52580.76610.08250.022*
C720.4639 (5)0.5550 (5)0.0521 (3)0.0190 (16)
H72A0.52460.55080.07840.023*
H72B0.50380.55070.01950.023*
C820.3769 (6)0.4569 (5)0.0575 (2)0.0217 (17)
H82A0.32010.45750.02960.026*
H82B0.41810.37960.05780.026*
C920.2216 (5)0.3927 (5)0.1125 (3)0.0210 (15)
H92A0.25390.31240.11800.025*
H92B0.16710.39000.08390.025*
C1020.1585 (5)0.4349 (5)0.1573 (2)0.0191 (17)
H10C0.09220.38110.16560.023*
H10D0.21310.43820.18590.023*
N10.3449 (5)0.1557 (4)0.0223 (2)0.0202 (14)
O810.3922 (4)0.1122 (4)0.01502 (17)0.0368 (14)
O910.2416 (4)0.1957 (5)0.01948 (17)0.0284 (13)
O1010.3998 (4)0.1613 (3)0.06311 (16)0.0195 (12)
N20.1432 (5)0.1497 (5)0.2071 (2)0.0203 (14)
O820.1033 (4)0.0910 (5)0.24162 (18)0.0483 (16)
O920.2439 (4)0.1994 (4)0.21141 (16)0.0259 (13)
O1020.0873 (4)0.1600 (3)0.16743 (17)0.0220 (12)
N30.6567 (5)0.6760 (4)0.1985 (2)0.0218 (14)
O830.6195 (4)0.6383 (4)0.23902 (17)0.0278 (12)
O930.7609 (4)0.7118 (5)0.19553 (18)0.0338 (13)
O1030.5904 (4)0.6768 (4)0.16133 (17)0.0213 (12)
N40.8504 (5)0.6684 (5)0.0181 (2)0.0184 (13)
O840.8926 (4)0.6084 (4)0.01610 (17)0.0346 (13)
O940.7501 (4)0.7139 (4)0.01418 (15)0.0251 (12)
O1040.9070 (4)0.6807 (4)0.05808 (17)0.0197 (11)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0181 (5)0.0166 (5)0.0186 (6)0.0009 (4)0.0001 (5)0.0012 (5)
O110.022 (3)0.013 (2)0.018 (3)0.006 (2)0.002 (2)0.000 (2)
O210.030 (3)0.015 (3)0.030 (3)0.001 (2)0.016 (2)0.002 (2)
O310.018 (2)0.018 (2)0.026 (3)0.002 (2)0.004 (2)0.000 (2)
O410.020 (3)0.013 (3)0.025 (3)0.001 (2)0.005 (2)0.003 (2)
O510.016 (2)0.017 (2)0.018 (3)0.0010 (19)0.002 (2)0.002 (2)
O610.016 (3)0.032 (3)0.023 (3)0.002 (2)0.007 (2)0.012 (2)
O710.014 (3)0.033 (3)0.021 (3)0.006 (3)0.001 (2)0.007 (2)
C110.028 (4)0.028 (4)0.014 (4)0.005 (3)0.003 (3)0.003 (3)
C210.024 (4)0.018 (4)0.021 (4)0.002 (3)0.006 (3)0.001 (3)
C310.034 (5)0.016 (4)0.037 (5)0.004 (3)0.007 (4)0.001 (4)
C410.037 (5)0.021 (4)0.027 (5)0.008 (3)0.008 (4)0.001 (4)
C510.025 (4)0.014 (4)0.019 (4)0.001 (3)0.002 (3)0.004 (3)
C610.018 (4)0.026 (4)0.016 (4)0.010 (3)0.001 (3)0.002 (3)
C710.026 (4)0.021 (4)0.023 (4)0.003 (3)0.004 (3)0.004 (3)
C810.022 (4)0.019 (4)0.023 (4)0.001 (3)0.009 (3)0.012 (3)
C910.017 (3)0.011 (3)0.022 (4)0.000 (3)0.005 (3)0.003 (3)
C1010.022 (4)0.018 (4)0.024 (4)0.002 (3)0.001 (3)0.001 (3)
Co20.0173 (5)0.0147 (5)0.0173 (5)0.0012 (4)0.0020 (4)0.0005 (5)
O120.021 (3)0.014 (2)0.019 (3)0.001 (2)0.004 (2)0.002 (2)
O220.025 (3)0.009 (2)0.031 (3)0.001 (2)0.009 (2)0.009 (2)
O320.043 (3)0.012 (2)0.045 (4)0.001 (2)0.025 (3)0.004 (2)
O420.023 (3)0.014 (3)0.026 (3)0.001 (2)0.006 (2)0.002 (2)
O520.020 (2)0.016 (2)0.018 (3)0.0020 (19)0.004 (2)0.002 (2)
O620.016 (3)0.022 (3)0.017 (3)0.005 (2)0.000 (2)0.005 (2)
O720.014 (3)0.031 (3)0.022 (3)0.002 (2)0.001 (2)0.007 (2)
C120.020 (4)0.025 (4)0.015 (4)0.002 (3)0.002 (3)0.002 (3)
C220.017 (4)0.030 (4)0.019 (4)0.003 (3)0.012 (3)0.002 (4)
C320.032 (5)0.031 (5)0.062 (6)0.007 (4)0.018 (4)0.014 (4)
C420.039 (5)0.020 (4)0.063 (5)0.005 (4)0.026 (5)0.003 (5)
C520.022 (4)0.017 (4)0.038 (5)0.005 (3)0.003 (4)0.003 (3)
C620.019 (4)0.023 (4)0.013 (4)0.002 (3)0.001 (3)0.002 (3)
C720.023 (4)0.012 (4)0.023 (4)0.004 (3)0.004 (3)0.002 (3)
C820.035 (4)0.014 (4)0.016 (4)0.007 (3)0.007 (4)0.001 (3)
C920.023 (4)0.016 (3)0.024 (4)0.006 (3)0.005 (4)0.003 (4)
C1020.015 (4)0.016 (4)0.026 (4)0.002 (3)0.003 (3)0.006 (3)
N10.028 (4)0.015 (3)0.018 (4)0.006 (3)0.002 (3)0.002 (3)
O810.031 (3)0.053 (4)0.026 (3)0.012 (3)0.003 (3)0.012 (3)
O910.013 (3)0.043 (3)0.029 (3)0.012 (2)0.009 (2)0.004 (3)
O1010.024 (3)0.023 (3)0.011 (3)0.002 (2)0.003 (2)0.001 (2)
N20.020 (4)0.016 (3)0.024 (4)0.002 (3)0.005 (3)0.003 (3)
O820.042 (3)0.072 (4)0.031 (4)0.028 (3)0.007 (3)0.026 (3)
O920.019 (3)0.030 (3)0.029 (3)0.009 (2)0.001 (2)0.005 (3)
O1020.025 (3)0.024 (3)0.017 (3)0.000 (2)0.011 (2)0.000 (2)
N30.025 (4)0.013 (3)0.027 (4)0.007 (3)0.008 (3)0.005 (3)
O830.031 (3)0.042 (3)0.010 (3)0.004 (2)0.007 (2)0.001 (2)
O930.016 (3)0.048 (3)0.038 (3)0.008 (2)0.006 (2)0.007 (3)
O1030.018 (3)0.026 (3)0.020 (3)0.003 (2)0.010 (2)0.001 (2)
N40.017 (4)0.019 (3)0.018 (4)0.005 (3)0.002 (3)0.000 (3)
O840.031 (3)0.047 (3)0.026 (3)0.017 (3)0.000 (2)0.021 (3)
O940.016 (3)0.031 (3)0.029 (3)0.009 (2)0.003 (2)0.003 (3)
O1040.019 (3)0.025 (3)0.016 (3)0.002 (2)0.007 (2)0.001 (2)
Geometric parameters (Å, º) top
Co1—O712.049 (5)Co2—O522.227 (4)
Co1—O612.068 (4)O12—C1021.437 (7)
Co1—O112.192 (4)O12—C121.440 (7)
Co1—O212.202 (4)O22—C321.390 (7)
Co1—O412.212 (4)O22—C221.427 (7)
Co1—O512.219 (4)O32—C521.414 (7)
Co1—O312.239 (4)O32—C421.430 (7)
O11—C111.436 (7)O42—C621.429 (7)
O11—C1011.447 (6)O42—C721.432 (6)
O21—C311.428 (7)O52—C821.435 (7)
O21—C211.433 (7)O52—C921.447 (6)
O31—C511.431 (6)O62—H5W0.78 (2)
O31—C411.443 (6)O62—H6W0.78 (2)
O41—C711.428 (7)O72—H7W0.80 (2)
O41—C611.432 (6)O72—H8W0.80 (2)
O51—C811.441 (7)C12—C221.494 (8)
O51—C911.450 (6)C12—H12A0.9900
O61—H1W0.79 (2)C12—H12B0.9900
O61—H2W0.77 (2)C22—H22A0.9900
O71—H3W0.77 (2)C22—H22B0.9900
O71—H4W0.78 (2)C32—C421.458 (9)
C11—C211.484 (8)C32—H32A0.9900
C11—H11A0.9900C32—H32B0.9900
C11—H11B0.9900C42—H42A0.9900
C21—H21A0.9900C42—H42B0.9900
C21—H21B0.9900C52—C621.485 (8)
C31—C411.465 (9)C52—H52A0.9900
C31—H31A0.9900C52—H52B0.9900
C31—H31B0.9900C62—H62A0.9900
C41—H41A0.9900C62—H62B0.9900
C41—H41B0.9900C72—C821.490 (8)
C51—C611.499 (8)C72—H72A0.9900
C51—H51A0.9900C72—H72B0.9900
C51—H51B0.9900C82—H82A0.9900
C61—H61A0.9900C82—H82B0.9900
C61—H61B0.9900C92—C1021.486 (9)
C71—C811.509 (8)C92—H92A0.9900
C71—H71A0.9900C92—H92B0.9900
C71—H71B0.9900C102—H10C0.9900
C81—H81A0.9900C102—H10D0.9900
C81—H81B0.9900N1—O811.244 (6)
C91—C1011.500 (8)N1—O911.255 (6)
C91—H91A0.9900N1—O1011.268 (6)
C91—H91B0.9900N2—O821.231 (6)
C101—H10A0.9900N2—O1021.250 (7)
C101—H10B0.9900N2—O921.275 (6)
Co2—O622.049 (4)N3—O831.248 (6)
Co2—O722.071 (5)N3—O931.248 (6)
Co2—O222.196 (4)N3—O1031.254 (7)
Co2—O422.203 (5)N4—O841.243 (6)
Co2—O322.210 (4)N4—O941.249 (6)
Co2—O122.213 (4)N4—O1041.263 (6)
O71—Co1—O61170.08 (19)O62—Co2—O3289.85 (18)
O71—Co1—O1185.74 (17)O72—Co2—O3298.21 (18)
O61—Co1—O1187.35 (18)O22—Co2—O3271.15 (16)
O71—Co1—O2187.67 (17)O42—Co2—O3271.69 (15)
O61—Co1—O2196.89 (18)O62—Co2—O1289.86 (17)
O11—Co1—O2171.58 (16)O72—Co2—O1283.76 (17)
O71—Co1—O4183.05 (17)O22—Co2—O1272.29 (16)
O61—Co1—O4198.93 (19)O42—Co2—O12144.00 (15)
O11—Co1—O41146.27 (15)O32—Co2—O12143.43 (16)
O21—Co1—O41139.19 (16)O62—Co2—O5281.88 (17)
O71—Co1—O5189.41 (17)O72—Co2—O5291.66 (17)
O61—Co1—O5181.93 (17)O22—Co2—O52145.61 (16)
O11—Co1—O5174.94 (14)O42—Co2—O5272.74 (15)
O21—Co1—O51146.52 (15)O32—Co2—O52141.37 (16)
O41—Co1—O5173.23 (15)O12—Co2—O5274.57 (15)
O71—Co1—O31105.20 (18)C102—O12—C12114.1 (5)
O61—Co1—O3184.62 (17)C102—O12—Co2111.3 (3)
O11—Co1—O31141.15 (15)C12—O12—Co2112.7 (3)
O21—Co1—O3171.78 (15)C32—O22—C22116.6 (5)
O41—Co1—O3172.58 (15)C32—O22—Co2113.7 (4)
O51—Co1—O31140.61 (15)C22—O22—Co2116.7 (3)
C11—O11—C101114.4 (5)C52—O32—C42117.2 (5)
C11—O11—Co1112.0 (3)C52—O32—Co2117.0 (4)
C101—O11—Co1111.3 (3)C42—O32—Co2118.3 (4)
C31—O21—C21116.8 (5)C62—O42—C72113.6 (5)
C31—O21—Co1116.7 (4)C62—O42—Co2115.7 (4)
C21—O21—Co1117.4 (3)C72—O42—Co2116.0 (4)
C51—O31—C41113.2 (5)C82—O52—C92113.7 (5)
C51—O31—Co1114.3 (3)C82—O52—Co2112.1 (3)
C41—O31—Co1115.0 (3)C92—O52—Co2111.2 (3)
C71—O41—C61112.7 (5)Co2—O62—H5W116 (4)
C71—O41—Co1115.2 (3)Co2—O62—H6W129 (4)
C61—O41—Co1113.3 (4)H5W—O62—H6W104 (3)
C81—O51—C91113.7 (4)Co2—O72—H7W122 (5)
C81—O51—Co1111.8 (3)Co2—O72—H8W115 (4)
C91—O51—Co1111.3 (3)H7W—O72—H8W102 (3)
Co1—O61—H1W127 (5)O12—C12—C22105.5 (5)
Co1—O61—H2W116 (4)O12—C12—H12A110.6
H1W—O61—H2W106 (3)C22—C12—H12A110.6
Co1—O71—H3W117 (5)O12—C12—H12B110.6
Co1—O71—H4W123 (4)C22—C12—H12B110.6
H3W—O71—H4W109 (3)H12A—C12—H12B108.8
O11—C11—C21105.2 (5)O22—C22—C12105.9 (5)
O11—C11—H11A110.7O22—C22—H22A110.6
C21—C11—H11A110.7C12—C22—H22A110.6
O11—C11—H11B110.7O22—C22—H22B110.6
C21—C11—H11B110.7C12—C22—H22B110.6
H11A—C11—H11B108.8H22A—C22—H22B108.7
O21—C21—C11108.7 (5)O22—C32—C42110.4 (6)
O21—C21—H21A110.0O22—C32—H32A109.6
C11—C21—H21A110.0C42—C32—H32A109.6
O21—C21—H21B110.0O22—C32—H32B109.6
C11—C21—H21B110.0C42—C32—H32B109.6
H21A—C21—H21B108.3H32A—C32—H32B108.1
O21—C31—C41107.4 (5)O32—C42—C32109.4 (5)
O21—C31—H31A110.2O32—C42—H42A109.8
C41—C31—H31A110.2C32—C42—H42A109.8
O21—C31—H31B110.2O32—C42—H42B109.8
C41—C31—H31B110.2C32—C42—H42B109.8
H31A—C31—H31B108.5H42A—C42—H42B108.2
O31—C41—C31107.9 (5)O32—C52—C62106.9 (5)
O31—C41—H41A110.1O32—C52—H52A110.3
C31—C41—H41A110.1C62—C52—H52A110.3
O31—C41—H41B110.1O32—C52—H52B110.3
C31—C41—H41B110.1C62—C52—H52B110.3
H41A—C41—H41B108.4H52A—C52—H52B108.6
O31—C51—C61105.8 (5)O42—C62—C52107.0 (5)
O31—C51—H51A110.6O42—C62—H62A110.3
C61—C51—H51A110.6C52—C62—H62A110.3
O31—C51—H51B110.6O42—C62—H62B110.3
C61—C51—H51B110.6C52—C62—H62B110.3
H51A—C51—H51B108.7H62A—C62—H62B108.6
O41—C61—C51105.9 (5)O42—C72—C82105.9 (5)
O41—C61—H61A110.5O42—C72—H72A110.5
C51—C61—H61A110.5C82—C72—H72A110.5
O41—C61—H61B110.5O42—C72—H72B110.5
C51—C61—H61B110.5C82—C72—H72B110.5
H61A—C61—H61B108.7H72A—C72—H72B108.7
O41—C71—C81107.1 (5)O52—C82—C72106.7 (5)
O41—C71—H71A110.3O52—C82—H82A110.4
C81—C71—H71A110.3C72—C82—H82A110.4
O41—C71—H71B110.3O52—C82—H82B110.4
C81—C71—H71B110.3C72—C82—H82B110.4
H71A—C71—H71B108.5H82A—C82—H82B108.6
O51—C81—C71105.2 (5)O52—C92—C102106.6 (5)
O51—C81—H81A110.7O52—C92—H92A110.4
C71—C81—H81A110.7C102—C92—H92A110.4
O51—C81—H81B110.7O52—C92—H92B110.4
C71—C81—H81B110.7C102—C92—H92B110.4
H81A—C81—H81B108.8H92A—C92—H92B108.6
O51—C91—C101105.2 (4)O12—C102—C92106.4 (5)
O51—C91—H91A110.7O12—C102—H10C110.5
C101—C91—H91A110.7C92—C102—H10C110.5
O51—C91—H91B110.7O12—C102—H10D110.5
C101—C91—H91B110.7C92—C102—H10D110.5
H91A—C91—H91B108.8H10C—C102—H10D108.6
O11—C101—C91106.0 (5)O81—N1—O91119.6 (6)
O11—C101—H10A110.5O81—N1—O101121.1 (6)
C91—C101—H10A110.5O91—N1—O101119.4 (6)
O11—C101—H10B110.5O82—N2—O102121.1 (6)
C91—C101—H10B110.5O82—N2—O92119.7 (6)
H10A—C101—H10B108.7O102—N2—O92119.2 (5)
O62—Co2—O72171.94 (17)O83—N3—O93119.0 (6)
O62—Co2—O2289.09 (18)O83—N3—O103120.3 (6)
O72—Co2—O2293.63 (17)O93—N3—O103120.7 (6)
O62—Co2—O4299.99 (18)O84—N4—O94120.6 (6)
O72—Co2—O4282.54 (17)O84—N4—O104120.2 (5)
O22—Co2—O42141.64 (15)O94—N4—O104119.2 (5)
O71—Co1—O11—C11122.0 (4)O62—Co2—O12—C10263.5 (4)
O61—Co1—O11—C1165.1 (4)O72—Co2—O12—C102111.6 (4)
O21—Co1—O11—C1133.1 (4)O22—Co2—O12—C102152.6 (4)
O41—Co1—O11—C11167.2 (4)O42—Co2—O12—C10243.5 (5)
O51—Co1—O11—C11147.4 (4)O32—Co2—O12—C102153.1 (3)
O31—Co1—O11—C1113.0 (5)O52—Co2—O12—C10218.1 (4)
O71—Co1—O11—C101108.4 (4)O62—Co2—O12—C1266.1 (4)
O61—Co1—O11—C10164.4 (4)O72—Co2—O12—C12118.8 (4)
O21—Co1—O11—C101162.6 (4)O22—Co2—O12—C1223.0 (4)
O41—Co1—O11—C10137.7 (5)O42—Co2—O12—C12173.1 (4)
O51—Co1—O11—C10117.9 (4)O32—Co2—O12—C1223.5 (5)
O31—Co1—O11—C101142.5 (3)O52—Co2—O12—C12147.7 (4)
O71—Co1—O21—C31122.4 (4)O62—Co2—O22—C32120.3 (5)
O61—Co1—O21—C3166.4 (4)O72—Co2—O22—C3267.3 (5)
O11—Co1—O21—C31151.3 (4)O42—Co2—O22—C3215.2 (6)
O41—Co1—O21—C3145.9 (5)O32—Co2—O22—C3230.1 (4)
O51—Co1—O21—C31152.2 (4)O12—Co2—O22—C32149.6 (5)
O31—Co1—O21—C3115.6 (4)O52—Co2—O22—C32165.6 (4)
O71—Co1—O21—C2191.5 (4)O62—Co2—O22—C2299.5 (4)
O61—Co1—O21—C2179.7 (4)O72—Co2—O22—C2272.9 (4)
O11—Co1—O21—C215.2 (4)O42—Co2—O22—C22155.5 (4)
O41—Co1—O21—C21168.0 (4)O32—Co2—O22—C22170.4 (4)
O51—Co1—O21—C216.1 (6)O12—Co2—O22—C229.3 (4)
O31—Co1—O21—C21161.7 (4)O52—Co2—O22—C2225.4 (6)
O71—Co1—O31—C5164.6 (4)O62—Co2—O32—C52113.4 (4)
O61—Co1—O31—C51114.0 (4)O72—Co2—O32—C5266.5 (4)
O11—Co1—O31—C51167.0 (3)O22—Co2—O32—C52157.5 (5)
O21—Co1—O31—C51146.9 (4)O42—Co2—O32—C5212.8 (4)
O41—Co1—O31—C5112.9 (4)O12—Co2—O32—C52157.0 (4)
O51—Co1—O31—C5143.7 (5)O52—Co2—O32—C5236.7 (6)
O71—Co1—O31—C4168.8 (4)O62—Co2—O32—C4297.7 (5)
O61—Co1—O31—C41112.6 (4)O72—Co2—O32—C4282.5 (5)
O11—Co1—O31—C4133.6 (5)O22—Co2—O32—C428.6 (5)
O21—Co1—O31—C4113.5 (4)O42—Co2—O32—C42161.7 (6)
O41—Co1—O31—C41146.3 (5)O12—Co2—O32—C428.1 (7)
O51—Co1—O31—C41177.1 (4)O52—Co2—O32—C42174.4 (5)
O71—Co1—O41—C7199.6 (4)O62—Co2—O42—C6269.3 (4)
O61—Co1—O41—C7170.6 (4)O72—Co2—O42—C62118.4 (4)
O11—Co1—O41—C7128.1 (6)O22—Co2—O42—C6232.0 (5)
O21—Co1—O41—C71177.8 (4)O32—Co2—O42—C6217.2 (4)
O51—Co1—O41—C718.1 (4)O12—Co2—O42—C62173.1 (4)
O31—Co1—O41—C71152.0 (4)O52—Co2—O42—C62147.5 (4)
O71—Co1—O41—C61128.7 (4)O62—Co2—O42—C7267.4 (4)
O61—Co1—O41—C6161.1 (4)O72—Co2—O42—C72104.9 (4)
O11—Co1—O41—C61159.8 (4)O22—Co2—O42—C72168.7 (4)
O21—Co1—O41—C6150.4 (5)O32—Co2—O42—C72153.9 (4)
O51—Co1—O41—C61139.8 (4)O12—Co2—O42—C7236.4 (5)
O31—Co1—O41—C6120.3 (4)O52—Co2—O42—C7210.8 (4)
O71—Co1—O51—C8158.8 (4)O62—Co2—O52—C82124.3 (4)
O61—Co1—O51—C81126.1 (4)O72—Co2—O52—C8260.5 (4)
O11—Co1—O51—C81144.5 (4)O22—Co2—O52—C82159.4 (4)
O21—Co1—O51—C81143.6 (4)O42—Co2—O52—C8221.1 (4)
O41—Co1—O51—C8124.2 (3)O32—Co2—O52—C8244.9 (5)
O31—Co1—O51—C8154.9 (5)O12—Co2—O52—C82143.6 (4)
O71—Co1—O51—C9169.6 (4)O62—Co2—O52—C92107.2 (4)
O61—Co1—O51—C91105.5 (4)O72—Co2—O52—C9268.0 (4)
O11—Co1—O51—C9116.1 (4)O22—Co2—O52—C9230.9 (5)
O21—Co1—O51—C9115.2 (5)O42—Co2—O52—C92149.7 (4)
O41—Co1—O51—C91152.5 (4)O32—Co2—O52—C92173.4 (4)
O31—Co1—O51—C91176.8 (4)O12—Co2—O52—C9215.0 (4)
C101—O11—C11—C21177.5 (5)C102—O12—C12—C22177.8 (5)
Co1—O11—C11—C2154.6 (5)Co2—O12—C12—C2249.7 (5)
C31—O21—C21—C11124.3 (6)C32—O22—C22—C12176.9 (6)
Co1—O21—C21—C1121.8 (7)Co2—O22—C22—C1237.8 (6)
O11—C11—C21—O2147.7 (7)O12—C12—C22—O2254.9 (6)
C21—O21—C31—C41172.8 (5)C22—O22—C32—C42172.4 (7)
Co1—O21—C31—C4140.9 (6)Co2—O22—C32—C4247.3 (8)
C51—O31—C41—C31172.8 (5)C52—O32—C42—C32136.5 (7)
Co1—O31—C41—C3138.9 (6)Co2—O32—C42—C3212.4 (9)
O21—C31—C41—O3149.8 (7)O22—C32—C42—O3237.6 (10)
C41—O31—C51—C61175.6 (5)C42—O32—C52—C62172.5 (6)
Co1—O31—C51—C6141.4 (5)Co2—O32—C52—C6238.3 (6)
C71—O41—C61—C51178.7 (5)C72—O42—C62—C52179.9 (5)
Co1—O41—C61—C5148.3 (6)Co2—O42—C62—C5242.1 (6)
O31—C51—C61—O4157.1 (6)O32—C52—C62—O4250.0 (6)
C61—O41—C71—C81168.8 (5)C62—O42—C72—C82176.4 (5)
Co1—O41—C71—C8136.8 (6)Co2—O42—C72—C8238.7 (6)
C91—O51—C81—C71177.3 (4)C92—O52—C82—C72175.4 (4)
Co1—O51—C81—C7150.3 (5)Co2—O52—C82—C7248.2 (5)
O41—C71—C81—O5155.7 (6)O42—C72—C82—O5255.3 (6)
C81—O51—C91—C101173.0 (5)C82—O52—C92—C102172.2 (5)
Co1—O51—C91—C10145.6 (5)Co2—O52—C92—C10244.5 (5)
C11—O11—C101—C91176.1 (5)C12—O12—C102—C92176.2 (5)
Co1—O11—C101—C9147.8 (5)Co2—O12—C102—C9247.3 (5)
O51—C91—C101—O1160.9 (6)O52—C92—C102—O1260.2 (6)

Experimental details

(k02122)(k02008)(k02168)(k04160)
Crystal data
Chemical formula(C10H24O7Cu2+)·2(NO3)(C10H24O7Cu2+)·2(NO3)(C10H24O7Zn2+)·2(NO3)(C10H24O7Zn2+)·2(NO3)
Mr443.85443.85445.68445.68
Crystal system, space groupMonoclinic, P21/nMonoclinic, P21/nMonoclinic, P21/cMonoclinic, P21/c
Temperature (K)2948829490
a, b, c (Å)14.772 (3), 13.987 (3), 43.344 (9)14.659 (3), 14.029 (3), 42.475 (9)14.721 (3), 14.077 (3), 26.111 (5)14.633 (3), 14.034 (3), 25.561 (5)
α, β, γ (°)90, 97.33 (3), 9090, 96.85 (3), 9090, 96.83 (3), 9090, 96.48 (3), 90
V3)8883 (3)8673 (3)5372.4 (18)5215.6 (18)
Z20201212
Radiation typeMo KαMo KαMo KαMo Kα
µ (mm1)1.301.331.441.48
Crystal size (mm)0.30 × 0.30 × 0.250.50 × 0.30 × 0.100.30 × 0.20 × 0.100.20 × 0.10 × 0.10
Data collection
DiffractometerNonius KappaCCD
diffractometer
Nonius KappaCCD
diffractometer
Nonius KappaCCD
diffractometer
Nonius KappaCCD
diffractometer
Absorption correctionMulti-scan
SCALEPACK (Otwinowski & Minor, 1997)
Multi-scan
SCALEPACK (Otwinowski & Minor, 1997)
Multi-scan
SCALEPACK (Otwinowski & Minor, 1997)
Multi-scan
SCALEPACK (Otwinowski & Minor, 1997)
Tmin, Tmax0.697, 0.7370.556, 0.8780.672, 0.8690.756, 0.866
No. of measured, independent and
observed [I > 2σ(I)] reflections
42944, 15225, 3609 31464, 15865, 6966 18511, 9469, 4071 17973, 9195, 5267
Rint0.0820.0410.0470.035
(sin θ/λ)max1)0.5960.6030.5950.595
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.055, 0.208, 0.86 0.043, 0.116, 0.99 0.040, 0.107, 0.91 0.033, 0.085, 0.93
No. of reflections152251586594699195
No. of parameters5471232740740
No. of restraints0301818
H-atom treatmentH-atom parameters constrainedH atoms treated by a mixture of independent and constrained refinementH atoms treated by a mixture of independent and constrained refinementH atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å3)0.60, 0.660.50, 0.470.33, 0.540.36, 0.56
Absolute structure????
Absolute structure parameter????


(k02169)(k02119)(k02155)(k02099)
Crystal data
Chemical formula(C10H24O7Mg2+)·2(NO3)(C10H24O7Mg2+)·2(NO3)(C10H24O7Co2+)·2(NO3)(C10H24O7Co2+)·2(NO3)
Mr404.62404.62439.24439.24
Crystal system, space groupMonoclinic, P21/cMonoclinic, P21/cTetragonal, P41Tetragonal, P41
Temperature (K)2949029490
a, b, c (Å)14.601 (3), 14.182 (3), 26.241 (5)14.497 (3), 14.181 (3), 25.700 (5)11.425 (2), 11.425 (2), 27.248 (5)11.306 (2), 11.306 (2), 27.041 (5)
α, β, γ (°)90, 96.77 (3), 9090, 96.46 (3), 9090, 90, 9090, 90, 90
V3)5396.0 (19)5249.9 (18)3556.7 (10)3456.2 (10)
Z121288
Radiation typeMo KαMo KαMo KαMo Kα
µ (mm1)0.170.171.041.07
Crystal size (mm)0.30 × 0.20 × 0.100.30 × 0.20 × 0.100.40 × 0.30 × 0.300.30 × 0.20 × 0.05
Data collection
DiffractometerNonius KappaCCD
diffractometer
Nonius KappaCCD
diffractometer
Nonius KappaCCD
diffractometer
Nonius KappaCCD
diffractometer
Absorption correctionMulti-scan
SCALEPACK (Otwinowski & Minor, 1997)
Multi-scan
SCALEPACK (Otwinowski & Minor, 1997)
Multi-scan
SCALEPACK (Otwinowski & Minor, 1997)
Multi-scan
SCALEPACK (Otwinowski & Minor, 1997)
Tmin, Tmax0.951, 0.9830.950, 0.9830.682, 0.7470.741, 0.949
No. of measured, independent and
observed [I > 2σ(I)] reflections
18536, 9497, 3115 46462, 12054, 5815 17230, 6261, 3814 23271, 6076, 4216
Rint0.0810.1030.0720.135
(sin θ/λ)max1)0.5950.6500.5950.595
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.048, 0.137, 0.87 0.045, 0.106, 0.94 0.046, 0.096, 0.94 0.048, 0.075, 0.98
No. of reflections94971205462616076
No. of parameters740740369495
No. of restraints18185213
H-atom treatmentH atoms treated by a mixture of independent and constrained refinementH atoms treated by a mixture of independent and constrained refinementH-atom parameters constrainedH atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å3)0.25, 0.270.24, 0.290.41, 0.250.31, 0.32
Absolute structure??Flack H D (1983), Acta Cryst. A39, 876-881Flack H D (1983), Acta Cryst. A39, 876-881
Absolute structure parameter??0.02 (2)0.004 (17)

Computer programs: COLLECT (Nonius, 1999), SCALEPACK (Otwinowski & Minor, 1997), DENZO-SMN (Otwinowski & Minor, 1997), SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), XP in Siemens SHELXTL (Sheldrick, 1994), SHELX97-2 (Sheldrick, 1997) and local procedures.

 

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