Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768105026662/bm5026sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768105026662/bm5026k02122sup2.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768105026662/bm5026k02008sup3.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768105026662/bm5026k02168sup4.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768105026662/bm5026k04160sup5.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768105026662/bm5026k02169sup6.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768105026662/bm5026k02119sup7.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768105026662/bm5026k02155sup8.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768105026662/bm5026k02099sup9.hkl | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768105026662/bm5026sup10.pdf |
CCDC references: 292324; 292325; 292326; 292327; 292328; 292329; 292330; 292331
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.
(C10H24O7Cu2+)·2(NO3−) | F(000) = 4620 |
Mr = 443.85 | Dx = 1.659 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
a = 14.772 (3) Å | Cell parameters from 18790 reflections |
b = 13.987 (3) Å | θ = 1.0–25.0° |
c = 43.344 (9) Å | µ = 1.30 mm−1 |
β = 97.33 (3)° | T = 294 K |
V = 8883 (3) Å3 | Block, colourless |
Z = 20 | 0.30 × 0.30 × 0.25 mm |
Nonius KappaCCD diffractometer | 15225 independent reflections |
Radiation source: fine-focus sealed tube | 3609 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.082 |
Detector resolution: 18 pixels mm-1 | θmax = 25.1°, θmin = 3.0° |
ω scans at fixed χ = 55° | h = −17→17 |
Absorption correction: multi-scan SCALEPACK (Otwinowski & Minor, 1997) | k = −16→16 |
Tmin = 0.697, Tmax = 0.737 | l = −51→51 |
42944 measured reflections |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.055 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.208 | H-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 parameters | Δρmax = 0.60 e Å−3 |
0 restraints | Δρmin = −0.66 e Å−3 |
(C10H24O7Cu2+)·2(NO3−) | V = 8883 (3) Å3 |
Mr = 443.85 | Z = 20 |
Monoclinic, P21/n | Mo Kα radiation |
a = 14.772 (3) Å | µ = 1.30 mm−1 |
b = 13.987 (3) Å | T = 294 K |
c = 43.344 (9) Å | 0.30 × 0.30 × 0.25 mm |
β = 97.33 (3)° |
Nonius KappaCCD diffractometer | 15225 independent reflections |
Absorption correction: multi-scan SCALEPACK (Otwinowski & Minor, 1997) | 3609 reflections with I > 2σ(I) |
Tmin = 0.697, Tmax = 0.737 | Rint = 0.082 |
42944 measured reflections |
R[F2 > 2σ(F2)] = 0.055 | 0 restraints |
wR(F2) = 0.208 | H-atom parameters constrained |
S = 0.86 | Δρmax = 0.60 e Å−3 |
15225 reflections | Δρmin = −0.66 e Å−3 |
547 parameters |
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. |
x | y | z | Uiso*/Ueq | ||
Cu1_1 | 0.24416 (5) | 0.49934 (6) | −0.00402 (2) | 0.0308 (5) | |
O1_1 | 0.1182 (3) | 0.4706 (4) | 0.02173 (13) | 0.0425 (5) | |
O2_1 | 0.1567 (3) | 0.3946 (4) | −0.03263 (12) | 0.0449 (5) | |
O3_1 | 0.2958 (3) | 0.4906 (4) | −0.05052 (11) | 0.0462 (6) | |
O4_1 | 0.3865 (3) | 0.5723 (4) | 0.00200 (13) | 0.0512 (6) | |
O5_1 | 0.2672 (3) | 0.5652 (4) | 0.04090 (12) | 0.0452 (5) | |
O6_1 | 0.1846 (4) | 0.6133 (4) | −0.02002 (12) | 0.0489 (5) | |
H6W1_1 | 0.1680 | 0.6273 | −0.0354 | 0.073* | |
H6W2_1 | 0.1612 | 0.6438 | −0.0104 | 0.073* | |
O7_1 | 0.3028 (4) | 0.3876 (4) | 0.01310 (13) | 0.0501 (5) | |
H7W1_1 | 0.3100 | 0.3450 | 0.0050 | 0.075* | |
H7W2_1 | 0.3361 | 0.3877 | 0.0266 | 0.075* | |
C1_1 | 0.0730 (6) | 0.3828 (6) | 0.0104 (2) | 0.0557 (9) | |
H1A_1 | 0.0129 | 0.3783 | 0.0171 | 0.067* | |
H1B_1 | 0.1086 | 0.3275 | 0.0182 | 0.067* | |
C2_1 | 0.0660 (5) | 0.3879 (6) | −0.02401 (18) | 0.0545 (9) | |
H2A_1 | 0.0357 | 0.3313 | −0.0332 | 0.065* | |
H2B_1 | 0.0305 | 0.4435 | −0.0315 | 0.065* | |
C3_1 | 0.1634 (5) | 0.4026 (6) | −0.06528 (17) | 0.0469 (8) | |
H3A_1 | 0.1322 | 0.4597 | −0.0738 | 0.056* | |
H3B_1 | 0.1360 | 0.3474 | −0.0764 | 0.056* | |
C4_1 | 0.2617 (5) | 0.4080 (5) | −0.06830 (18) | 0.0466 (8) | |
H4A_1 | 0.2928 | 0.3505 | −0.0601 | 0.056* | |
H4B_1 | 0.2708 | 0.4151 | −0.0899 | 0.056* | |
C5_1 | 0.3941 (5) | 0.5027 (6) | −0.0479 (2) | 0.0599 (10) | |
H5A_1 | 0.4134 | 0.5117 | −0.0683 | 0.072* | |
H5B_1 | 0.4251 | 0.4470 | −0.0382 | 0.072* | |
C6_1 | 0.4157 (6) | 0.5913 (7) | −0.02775 (19) | 0.0637 (10) | |
H6A_1 | 0.4807 | 0.6044 | −0.0254 | 0.076* | |
H6B_1 | 0.3836 | 0.6464 | −0.0373 | 0.076* | |
C7_1 | 0.3829 (6) | 0.6535 (6) | 0.02144 (19) | 0.0552 (9) | |
H7A_1 | 0.3439 | 0.7022 | 0.0108 | 0.066* | |
H7B_1 | 0.4435 | 0.6802 | 0.0267 | 0.066* | |
C8_1 | 0.3462 (5) | 0.6224 (6) | 0.04979 (18) | 0.0520 (8) | |
H8A_1 | 0.3918 | 0.5856 | 0.0628 | 0.062* | |
H8B_1 | 0.3302 | 0.6776 | 0.0615 | 0.062* | |
C9_1 | 0.1994 (5) | 0.5614 (6) | 0.06145 (18) | 0.0432 (7) | |
H9A_1 | 0.1584 | 0.6157 | 0.0580 | 0.052* | |
H9B_1 | 0.2275 | 0.5623 | 0.0829 | 0.052* | |
C10_1 | 0.1483 (5) | 0.4698 (6) | 0.05437 (17) | 0.0476 (8) | |
H10A_1 | 0.1878 | 0.4154 | 0.0598 | 0.057* | |
H10B_1 | 0.0965 | 0.4660 | 0.0660 | 0.057* | |
Cu2_2 | 0.25458 (7) | 0.49952 (8) | 0.20326 (3) | 0.0325 (4) | |
O1_2 | 0.3795 (3) | 0.5300 (4) | 0.17702 (12) | 0.0425 (5) | |
O2_2 | 0.3404 (3) | 0.6062 (4) | 0.23094 (12) | 0.0449 (5) | |
O3_2 | 0.2053 (3) | 0.5060 (4) | 0.25013 (11) | 0.0462 (6) | |
O4_2 | 0.1153 (3) | 0.4217 (4) | 0.19830 (13) | 0.0512 (6) | |
O5_2 | 0.2318 (3) | 0.4325 (4) | 0.15852 (12) | 0.0452 (5) | |
O6_2 | 0.3170 (4) | 0.3871 (4) | 0.21976 (13) | 0.0489 (5) | |
H6W1_2 | 0.3413 | 0.3838 | 0.2350 | 0.073* | |
H6W2_2 | 0.3372 | 0.3513 | 0.2110 | 0.073* | |
O7_2 | 0.1904 (4) | 0.6084 (4) | 0.18584 (13) | 0.0501 (5) | |
H7W1_2 | 0.1652 | 0.6111 | 0.1706 | 0.075* | |
H7W2_2 | 0.1892 | 0.6556 | 0.1921 | 0.075* | |
C1_2 | 0.4215 (6) | 0.6200 (6) | 0.1876 (2) | 0.0557 (9) | |
H1A_2 | 0.3834 | 0.6734 | 0.1798 | 0.067* | |
H1B_2 | 0.4808 | 0.6268 | 0.1805 | 0.067* | |
C2_2 | 0.4315 (5) | 0.6167 (6) | 0.22311 (19) | 0.0545 (9) | |
H2A_2 | 0.4692 | 0.5631 | 0.2309 | 0.065* | |
H2B_2 | 0.4590 | 0.6752 | 0.2319 | 0.065* | |
C3_2 | 0.3368 (5) | 0.5988 (6) | 0.26407 (17) | 0.0469 (8) | |
H3A_2 | 0.3625 | 0.6555 | 0.2747 | 0.056* | |
H3B_2 | 0.3708 | 0.5433 | 0.2726 | 0.056* | |
C4_2 | 0.2366 (5) | 0.5890 (6) | 0.26789 (18) | 0.0466 (8) | |
H4A_2 | 0.2290 | 0.5805 | 0.2896 | 0.056* | |
H4B_2 | 0.2029 | 0.6453 | 0.2600 | 0.056* | |
C5_2 | 0.1086 (5) | 0.4894 (6) | 0.2481 (2) | 0.0599 (10) | |
H5A_2 | 0.0750 | 0.5435 | 0.2385 | 0.072* | |
H5B_2 | 0.0907 | 0.4794 | 0.2686 | 0.072* | |
C6_2 | 0.0903 (6) | 0.4025 (7) | 0.22865 (19) | 0.0637 (10) | |
H6A_2 | 0.1257 | 0.3492 | 0.2381 | 0.076* | |
H6B_2 | 0.0261 | 0.3859 | 0.2270 | 0.076* | |
C7_2 | 0.1188 (6) | 0.3409 (6) | 0.17865 (18) | 0.0552 (9) | |
H7A_2 | 0.0583 | 0.3134 | 0.1738 | 0.066* | |
H7B_2 | 0.1589 | 0.2926 | 0.1890 | 0.066* | |
C8_2 | 0.1536 (5) | 0.3724 (6) | 0.14953 (19) | 0.0520 (8) | |
H8A_2 | 0.1710 | 0.3175 | 0.1379 | 0.062* | |
H8B_2 | 0.1069 | 0.4078 | 0.1365 | 0.062* | |
C9_2 | 0.3006 (5) | 0.4355 (6) | 0.13784 (18) | 0.0432 (7) | |
H9A_2 | 0.2727 | 0.4328 | 0.1164 | 0.052* | |
H9B_2 | 0.3422 | 0.3819 | 0.1418 | 0.052* | |
C10_2 | 0.3511 (5) | 0.5290 (6) | 0.14424 (17) | 0.0476 (8) | |
H10A_2 | 0.4035 | 0.5321 | 0.1329 | 0.057* | |
H10B_2 | 0.3113 | 0.5827 | 0.1382 | 0.057* | |
Cu3_3 | 0.24897 (10) | 0.49849 (10) | 0.39822 (4) | 0.0312 (3) | |
O1_3 | 0.1186 (3) | 0.4742 (4) | 0.42233 (12) | 0.0425 (5) | |
O2_3 | 0.1592 (3) | 0.3965 (4) | 0.36837 (12) | 0.0449 (5) | |
O3_3 | 0.3019 (3) | 0.4896 (4) | 0.35176 (11) | 0.0462 (6) | |
O4_3 | 0.3932 (3) | 0.5676 (4) | 0.40485 (13) | 0.0512 (6) | |
O5_3 | 0.2734 (3) | 0.5618 (3) | 0.44338 (11) | 0.0452 (5) | |
O6_3 | 0.1963 (4) | 0.6165 (4) | 0.38263 (13) | 0.0489 (5) | |
H6W1_3 | 0.1756 | 0.6216 | 0.3673 | 0.073* | |
H6W2_3 | 0.1722 | 0.6445 | 0.3921 | 0.073* | |
O7_3 | 0.3049 (4) | 0.3836 (4) | 0.41530 (14) | 0.0501 (5) | |
H7W1_3 | 0.3100 | 0.3423 | 0.4062 | 0.075* | |
H7W2_3 | 0.3379 | 0.3794 | 0.4284 | 0.075* | |
C1_3 | 0.0745 (6) | 0.3923 (6) | 0.41118 (19) | 0.0557 (9) | |
H1A_3 | 0.0136 | 0.3900 | 0.4173 | 0.067* | |
H1B_3 | 0.1079 | 0.3364 | 0.4196 | 0.067* | |
C2_3 | 0.0694 (5) | 0.3935 (6) | 0.37669 (18) | 0.0545 (9) | |
H2A_3 | 0.0382 | 0.3367 | 0.3680 | 0.065* | |
H2B_3 | 0.0353 | 0.4490 | 0.3684 | 0.065* | |
C3_3 | 0.1652 (5) | 0.4028 (5) | 0.33614 (17) | 0.0469 (8) | |
H3A_3 | 0.1330 | 0.4587 | 0.3272 | 0.056* | |
H3B_3 | 0.1395 | 0.3463 | 0.3254 | 0.056* | |
C4_3 | 0.2668 (5) | 0.4105 (5) | 0.33376 (18) | 0.0466 (8) | |
H4A_3 | 0.2977 | 0.3524 | 0.3414 | 0.056* | |
H4B_3 | 0.2765 | 0.4193 | 0.3122 | 0.056* | |
C5_3 | 0.3976 (5) | 0.5002 (6) | 0.35522 (19) | 0.0599 (10) | |
H5A_3 | 0.4184 | 0.5103 | 0.3351 | 0.072* | |
H5B_3 | 0.4271 | 0.4435 | 0.3646 | 0.072* | |
C6_3 | 0.4197 (6) | 0.5852 (7) | 0.37574 (19) | 0.0637 (10) | |
H6A_3 | 0.4847 | 0.5979 | 0.3778 | 0.076* | |
H6B_3 | 0.3879 | 0.6410 | 0.3665 | 0.076* | |
C7_3 | 0.3918 (6) | 0.6470 (6) | 0.42499 (18) | 0.0552 (9) | |
H7A_3 | 0.3557 | 0.6982 | 0.4145 | 0.066* | |
H7B_3 | 0.4533 | 0.6705 | 0.4309 | 0.066* | |
C8_3 | 0.3514 (5) | 0.6166 (6) | 0.45302 (19) | 0.0520 (8) | |
H8A_3 | 0.3952 | 0.5789 | 0.4665 | 0.062* | |
H8B_3 | 0.3352 | 0.6722 | 0.4645 | 0.062* | |
C9_3 | 0.2034 (5) | 0.5619 (6) | 0.46261 (18) | 0.0432 (7) | |
H9A_3 | 0.1665 | 0.6192 | 0.4590 | 0.052* | |
H9B_3 | 0.2293 | 0.5608 | 0.4843 | 0.052* | |
C10_3 | 0.1462 (5) | 0.4753 (6) | 0.45498 (17) | 0.0476 (8) | |
H10A_3 | 0.1810 | 0.4182 | 0.4612 | 0.057* | |
H10B_3 | 0.0931 | 0.4769 | 0.4660 | 0.057* | |
Cu4_4 | 0.24767 (10) | 0.49935 (10) | 0.59836 (4) | 0.0321 (3) | |
O1_4 | 0.1217 (3) | 0.4668 (4) | 0.62408 (12) | 0.0425 (5) | |
O2_4 | 0.1637 (3) | 0.3900 (3) | 0.57037 (12) | 0.0449 (5) | |
O3_4 | 0.2972 (3) | 0.4930 (4) | 0.55148 (11) | 0.0462 (6) | |
O4_4 | 0.3871 (3) | 0.5803 (4) | 0.60245 (13) | 0.0512 (6) | |
O5_4 | 0.2704 (3) | 0.5660 (3) | 0.64290 (11) | 0.0452 (5) | |
O6_4 | 0.1812 (4) | 0.6083 (4) | 0.58151 (13) | 0.0489 (5) | |
H6W1_4 | 0.1748 | 0.6200 | 0.5653 | 0.073* | |
H6W2_4 | 0.1704 | 0.6516 | 0.5890 | 0.073* | |
O7_4 | 0.3119 (4) | 0.3889 (4) | 0.61574 (14) | 0.0501 (5) | |
H7W1_4 | 0.3420 | 0.4008 | 0.6292 | 0.075* | |
H7W2_4 | 0.3339 | 0.3526 | 0.6078 | 0.075* | |
C1_4 | 0.0818 (6) | 0.3808 (6) | 0.61344 (19) | 0.0557 (9) | |
H1A_4 | 0.0217 | 0.3746 | 0.6200 | 0.067* | |
H1B_4 | 0.1190 | 0.3275 | 0.6219 | 0.067* | |
C2_4 | 0.0744 (5) | 0.3808 (6) | 0.57867 (19) | 0.0545 (9) | |
H2A_4 | 0.0469 | 0.3216 | 0.5704 | 0.065* | |
H2B_4 | 0.0366 | 0.4336 | 0.5702 | 0.065* | |
C3_4 | 0.1692 (5) | 0.3953 (6) | 0.53822 (17) | 0.0469 (8) | |
H3A_4 | 0.1329 | 0.4483 | 0.5290 | 0.056* | |
H3B_4 | 0.1469 | 0.3367 | 0.5280 | 0.056* | |
C4_4 | 0.2682 (5) | 0.4100 (5) | 0.53476 (18) | 0.0466 (8) | |
H4A_4 | 0.3039 | 0.3554 | 0.5430 | 0.056* | |
H4B_4 | 0.2758 | 0.4176 | 0.5130 | 0.056* | |
C5_4 | 0.3901 (5) | 0.5148 (6) | 0.55325 (19) | 0.0599 (10) | |
H5A_4 | 0.4062 | 0.5264 | 0.5326 | 0.072* | |
H5B_4 | 0.4262 | 0.4616 | 0.5623 | 0.072* | |
C6_4 | 0.4091 (6) | 0.6003 (7) | 0.57258 (18) | 0.0637 (10) | |
H6A_4 | 0.4731 | 0.6173 | 0.5737 | 0.076* | |
H6B_4 | 0.3729 | 0.6536 | 0.5636 | 0.076* | |
C7_4 | 0.3793 (6) | 0.6580 (6) | 0.62250 (18) | 0.0552 (9) | |
H7A_4 | 0.3368 | 0.7045 | 0.6123 | 0.066* | |
H7B_4 | 0.4382 | 0.6888 | 0.6274 | 0.066* | |
C8_4 | 0.3467 (5) | 0.6242 (6) | 0.65144 (19) | 0.0520 (8) | |
H8A_4 | 0.3943 | 0.5882 | 0.6639 | 0.062* | |
H8B_4 | 0.3301 | 0.6782 | 0.6636 | 0.062* | |
C9_4 | 0.2015 (5) | 0.5622 (6) | 0.66273 (18) | 0.0432 (7) | |
H9A_4 | 0.1610 | 0.6167 | 0.6589 | 0.052* | |
H9B_4 | 0.2287 | 0.5641 | 0.6843 | 0.052* | |
C10_4 | 0.1497 (5) | 0.4724 (5) | 0.65642 (17) | 0.0476 (8) | |
H10A_4 | 0.1879 | 0.4180 | 0.6632 | 0.057* | |
H10B_4 | 0.0969 | 0.4719 | 0.6676 | 0.057* | |
Cu5_5 | 0.25300 (8) | 0.50042 (8) | 0.80328 (3) | 0.0317 (4) | |
O1_5 | 0.3808 (3) | 0.5272 (4) | 0.77833 (12) | 0.0425 (5) | |
O2_5 | 0.3413 (3) | 0.6035 (4) | 0.83212 (12) | 0.0449 (5) | |
O3_5 | 0.2001 (3) | 0.5091 (4) | 0.84946 (12) | 0.0462 (6) | |
O4_5 | 0.1087 (3) | 0.4309 (4) | 0.79662 (13) | 0.0512 (6) | |
O5_5 | 0.2308 (3) | 0.4364 (4) | 0.75824 (12) | 0.0452 (5) | |
O6_5 | 0.3095 (4) | 0.3849 (4) | 0.81922 (13) | 0.0489 (5) | |
H6W1_5 | 0.3297 | 0.3722 | 0.8345 | 0.073* | |
H6W2_5 | 0.3279 | 0.3514 | 0.8093 | 0.073* | |
O7_5 | 0.1972 (4) | 0.6152 (4) | 0.78608 (13) | 0.0501 (5) | |
H7W1_5 | 0.1599 | 0.6125 | 0.7741 | 0.075* | |
H7W2_5 | 0.1873 | 0.6541 | 0.7955 | 0.075* | |
C1_5 | 0.4255 (5) | 0.6135 (6) | 0.79012 (19) | 0.0557 (9) | |
H1A_5 | 0.3904 | 0.6689 | 0.7822 | 0.067* | |
H1B_5 | 0.4857 | 0.6178 | 0.7836 | 0.067* | |
C2_5 | 0.4327 (5) | 0.6103 (6) | 0.82514 (19) | 0.0545 (9) | |
H2A_5 | 0.4681 | 0.5553 | 0.8332 | 0.065* | |
H2B_5 | 0.4618 | 0.6678 | 0.8342 | 0.065* | |
C3_5 | 0.3328 (5) | 0.5972 (6) | 0.86478 (17) | 0.0469 (8) | |
H3A_5 | 0.3594 | 0.6532 | 0.8756 | 0.056* | |
H3B_5 | 0.3645 | 0.5410 | 0.8737 | 0.056* | |
C4_5 | 0.2330 (5) | 0.5909 (6) | 0.86797 (18) | 0.0466 (8) | |
H4A_5 | 0.2239 | 0.5819 | 0.8896 | 0.056* | |
H4B_5 | 0.2014 | 0.6486 | 0.8602 | 0.056* | |
C5_5 | 0.1021 (5) | 0.4983 (6) | 0.8458 (2) | 0.0599 (10) | |
H5A_5 | 0.0730 | 0.5544 | 0.8358 | 0.072* | |
H5B_5 | 0.0810 | 0.4906 | 0.8659 | 0.072* | |
C6_5 | 0.0784 (6) | 0.4122 (7) | 0.82629 (19) | 0.0637 (10) | |
H6A_5 | 0.1089 | 0.3562 | 0.8359 | 0.076* | |
H6B_5 | 0.0131 | 0.4012 | 0.8238 | 0.076* | |
C7_5 | 0.1108 (6) | 0.3481 (6) | 0.77687 (19) | 0.0552 (9) | |
H7A_5 | 0.0496 | 0.3234 | 0.7712 | 0.066* | |
H7B_5 | 0.1481 | 0.2982 | 0.7876 | 0.066* | |
C8_5 | 0.1512 (5) | 0.3803 (6) | 0.74813 (19) | 0.0520 (8) | |
H8A_5 | 0.1676 | 0.3252 | 0.7364 | 0.062* | |
H8B_5 | 0.1071 | 0.4182 | 0.7349 | 0.062* | |
C9_5 | 0.3006 (5) | 0.4367 (6) | 0.73856 (19) | 0.0432 (7) | |
H9A_5 | 0.2741 | 0.4351 | 0.7169 | 0.052* | |
H9B_5 | 0.3398 | 0.3813 | 0.7427 | 0.052* | |
C10_5 | 0.3545 (5) | 0.5273 (6) | 0.74540 (18) | 0.0476 (8) | |
H10A_5 | 0.4078 | 0.5279 | 0.7345 | 0.057* | |
H10B_5 | 0.3173 | 0.5828 | 0.7391 | 0.057* | |
N1_6 | 0.0846 (5) | 0.6892 (6) | −0.09107 (18) | 0.0429 (4) | |
O8_6 | 0.0617 (4) | 0.6195 (4) | −0.07664 (15) | 0.0687 (5) | |
O9_6 | 0.1582 (4) | 0.7314 (5) | −0.08095 (15) | 0.0689 (5) | |
O10_6 | 0.0421 (4) | 0.7169 (5) | −0.11594 (15) | 0.0770 (6) | |
N2_7 | 0.1050 (6) | 0.6810 (6) | 0.11351 (19) | 0.0429 (4) | |
O8_7 | 0.0913 (4) | 0.6076 (5) | 0.12842 (16) | 0.0687 (5) | |
O9_7 | 0.1798 (4) | 0.7233 (4) | 0.11907 (15) | 0.0689 (5) | |
O10_7 | 0.0488 (5) | 0.7116 (5) | 0.09250 (16) | 0.0770 (6) | |
N3_8 | 0.0901 (5) | 0.6872 (6) | 0.3118 (2) | 0.0429 (4) | |
O8_8 | 0.0755 (4) | 0.6197 (5) | 0.32797 (16) | 0.0687 (5) | |
O9_8 | 0.1543 (4) | 0.7425 (4) | 0.32017 (15) | 0.0689 (5) | |
O10_8 | 0.0426 (5) | 0.7031 (5) | 0.28689 (18) | 0.0770 (6) | |
N4_9 | 0.0942 (6) | 0.6890 (6) | 0.51084 (19) | 0.0429 (4) | |
O8_9 | 0.0675 (4) | 0.6166 (5) | 0.52303 (15) | 0.0687 (5) | |
O9_9 | 0.1697 (5) | 0.7214 (4) | 0.52091 (16) | 0.0689 (5) | |
O10_9 | 0.0493 (5) | 0.7235 (5) | 0.48808 (17) | 0.0770 (6) | |
N5_10 | 0.1012 (5) | 0.6850 (6) | 0.71409 (18) | 0.0429 (4) | |
O8_10 | 0.0927 (4) | 0.6115 (4) | 0.72993 (15) | 0.0687 (5) | |
O9_10 | 0.1679 (5) | 0.7359 (5) | 0.72073 (16) | 0.0689 (5) | |
O10_10 | 0.0446 (5) | 0.7032 (5) | 0.69174 (16) | 0.0770 (6) | |
N6_11 | 0.3952 (5) | 0.3181 (6) | 0.08496 (18) | 0.0429 (4) | |
O8_11 | 0.4043 (4) | 0.3920 (4) | 0.07020 (15) | 0.0687 (5) | |
O9_11 | 0.3244 (4) | 0.2675 (5) | 0.07833 (15) | 0.0689 (5) | |
O10_11 | 0.4513 (5) | 0.2933 (5) | 0.10697 (15) | 0.0770 (6) | |
N7_12 | 0.4121 (5) | 0.3096 (6) | 0.29107 (19) | 0.0429 (4) | |
O8_12 | 0.4369 (4) | 0.3795 (5) | 0.27718 (15) | 0.0687 (5) | |
O9_12 | 0.3417 (5) | 0.2673 (5) | 0.28007 (17) | 0.0689 (5) | |
O10_12 | 0.4562 (5) | 0.2820 (5) | 0.31515 (16) | 0.0770 (6) | |
N8_13 | 0.4042 (5) | 0.3145 (6) | 0.4870 (2) | 0.0429 (4) | |
O8_13 | 0.4138 (4) | 0.3856 (5) | 0.47049 (15) | 0.0687 (5) | |
O9_13 | 0.3391 (5) | 0.2604 (5) | 0.47960 (17) | 0.0689 (5) | |
O10_13 | 0.4558 (5) | 0.2999 (5) | 0.51146 (17) | 0.0770 (6) | |
N9_14 | 0.3976 (6) | 0.3173 (6) | 0.6874 (2) | 0.0429 (4) | |
O8_14 | 0.4133 (4) | 0.3897 (5) | 0.67274 (16) | 0.0687 (5) | |
O9_14 | 0.3225 (4) | 0.2738 (4) | 0.68085 (15) | 0.0689 (5) | |
O10_14 | 0.4518 (5) | 0.2867 (5) | 0.70918 (17) | 0.0770 (6) | |
N10_15 | 0.4127 (5) | 0.3118 (6) | 0.8896 (2) | 0.0429 (4) | |
O8_15 | 0.4304 (4) | 0.3799 (5) | 0.87383 (16) | 0.0687 (5) | |
O9_15 | 0.3497 (4) | 0.2560 (4) | 0.88036 (14) | 0.0689 (5) | |
O10_15 | 0.4585 (5) | 0.2940 (5) | 0.91485 (16) | 0.0770 (6) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cu1_1 | 0.0334 (9) | 0.0314 (11) | 0.0277 (8) | 0.0052 (8) | 0.0032 (7) | −0.0022 (8) |
O1_1 | 0.0423 (12) | 0.0456 (12) | 0.0396 (12) | −0.0052 (10) | 0.0048 (9) | −0.0016 (9) |
O2_1 | 0.0420 (12) | 0.0538 (13) | 0.0386 (12) | 0.0014 (10) | 0.0036 (9) | −0.0025 (10) |
O3_1 | 0.0459 (13) | 0.0504 (14) | 0.0434 (12) | 0.0015 (9) | 0.0098 (10) | −0.0101 (10) |
O4_1 | 0.0504 (12) | 0.0553 (14) | 0.0494 (13) | −0.0088 (10) | 0.0115 (10) | −0.0065 (11) |
O5_1 | 0.0457 (12) | 0.0497 (13) | 0.0409 (11) | −0.0106 (10) | 0.0089 (9) | −0.0144 (10) |
O6_1 | 0.0697 (14) | 0.0420 (12) | 0.0337 (11) | 0.0208 (10) | 0.0016 (10) | 0.0011 (9) |
O7_1 | 0.0640 (13) | 0.0413 (12) | 0.0412 (12) | 0.0201 (10) | −0.0077 (10) | −0.0046 (9) |
C1_1 | 0.052 (2) | 0.053 (2) | 0.064 (2) | −0.0172 (16) | 0.0169 (16) | −0.0115 (17) |
C2_1 | 0.0397 (19) | 0.061 (2) | 0.063 (2) | −0.0139 (15) | 0.0059 (15) | −0.0194 (17) |
C3_1 | 0.065 (2) | 0.0372 (18) | 0.0357 (17) | −0.0017 (15) | −0.0037 (15) | −0.0120 (13) |
C4_1 | 0.068 (2) | 0.0395 (19) | 0.0332 (17) | 0.0129 (15) | 0.0100 (14) | −0.0025 (14) |
C5_1 | 0.053 (2) | 0.079 (3) | 0.050 (2) | −0.0073 (17) | 0.0204 (17) | −0.0089 (18) |
C6_1 | 0.055 (2) | 0.083 (3) | 0.058 (2) | −0.0209 (19) | 0.0238 (17) | −0.002 (2) |
C7_1 | 0.060 (2) | 0.051 (2) | 0.056 (2) | −0.0185 (17) | 0.0089 (16) | −0.0129 (17) |
C8_1 | 0.049 (2) | 0.053 (2) | 0.052 (2) | −0.0105 (16) | −0.0006 (15) | −0.0167 (16) |
C9_1 | 0.0509 (18) | 0.051 (2) | 0.0300 (15) | 0.0072 (15) | 0.0118 (13) | −0.0014 (14) |
C10_1 | 0.053 (2) | 0.054 (2) | 0.0375 (17) | 0.0001 (16) | 0.0125 (15) | 0.0052 (15) |
Cu2_2 | 0.0357 (8) | 0.0305 (9) | 0.0310 (8) | 0.0025 (7) | 0.0035 (6) | −0.0009 (7) |
O1_2 | 0.0423 (12) | 0.0456 (12) | 0.0396 (12) | −0.0052 (10) | 0.0048 (9) | −0.0016 (9) |
O2_2 | 0.0420 (12) | 0.0538 (13) | 0.0386 (12) | 0.0014 (10) | 0.0036 (9) | −0.0025 (10) |
O3_2 | 0.0459 (13) | 0.0504 (14) | 0.0434 (12) | 0.0015 (9) | 0.0098 (10) | −0.0101 (10) |
O4_2 | 0.0504 (12) | 0.0553 (14) | 0.0494 (13) | −0.0088 (10) | 0.0115 (10) | −0.0065 (11) |
O5_2 | 0.0457 (12) | 0.0497 (13) | 0.0409 (11) | −0.0106 (10) | 0.0089 (9) | −0.0144 (10) |
O6_2 | 0.0697 (14) | 0.0420 (12) | 0.0337 (11) | 0.0208 (10) | 0.0016 (10) | 0.0011 (9) |
O7_2 | 0.0640 (13) | 0.0413 (12) | 0.0412 (12) | 0.0201 (10) | −0.0077 (10) | −0.0046 (9) |
C1_2 | 0.052 (2) | 0.053 (2) | 0.064 (2) | −0.0172 (16) | 0.0169 (16) | −0.0115 (17) |
C2_2 | 0.0397 (19) | 0.061 (2) | 0.063 (2) | −0.0139 (15) | 0.0059 (15) | −0.0194 (17) |
C3_2 | 0.065 (2) | 0.0372 (18) | 0.0357 (17) | −0.0017 (15) | −0.0037 (15) | −0.0120 (13) |
C4_2 | 0.068 (2) | 0.0395 (19) | 0.0332 (17) | 0.0129 (15) | 0.0100 (14) | −0.0025 (14) |
C5_2 | 0.053 (2) | 0.079 (3) | 0.050 (2) | −0.0073 (17) | 0.0204 (17) | −0.0089 (18) |
C6_2 | 0.055 (2) | 0.083 (3) | 0.058 (2) | −0.0209 (19) | 0.0238 (17) | −0.002 (2) |
C7_2 | 0.060 (2) | 0.051 (2) | 0.056 (2) | −0.0185 (17) | 0.0089 (16) | −0.0129 (17) |
C8_2 | 0.049 (2) | 0.053 (2) | 0.052 (2) | −0.0105 (16) | −0.0006 (15) | −0.0167 (16) |
C9_2 | 0.0509 (18) | 0.051 (2) | 0.0300 (15) | 0.0072 (15) | 0.0118 (13) | −0.0014 (14) |
C10_2 | 0.053 (2) | 0.054 (2) | 0.0375 (17) | 0.0001 (16) | 0.0125 (15) | 0.0052 (15) |
Cu3_3 | 0.0332 (6) | 0.0286 (6) | 0.0316 (6) | 0.0027 (5) | 0.0037 (4) | −0.0011 (5) |
O1_3 | 0.0423 (12) | 0.0456 (12) | 0.0396 (12) | −0.0052 (10) | 0.0048 (9) | −0.0016 (9) |
O2_3 | 0.0420 (12) | 0.0538 (13) | 0.0386 (12) | 0.0014 (10) | 0.0036 (9) | −0.0025 (10) |
O3_3 | 0.0459 (13) | 0.0504 (14) | 0.0434 (12) | 0.0015 (9) | 0.0098 (10) | −0.0101 (10) |
O4_3 | 0.0504 (12) | 0.0553 (14) | 0.0494 (13) | −0.0088 (10) | 0.0115 (10) | −0.0065 (11) |
O5_3 | 0.0457 (12) | 0.0497 (13) | 0.0409 (11) | −0.0106 (10) | 0.0089 (9) | −0.0144 (10) |
O6_3 | 0.0697 (14) | 0.0420 (12) | 0.0337 (11) | 0.0208 (10) | 0.0016 (10) | 0.0011 (9) |
O7_3 | 0.0640 (13) | 0.0413 (12) | 0.0412 (12) | 0.0201 (10) | −0.0077 (10) | −0.0046 (9) |
C1_3 | 0.052 (2) | 0.053 (2) | 0.064 (2) | −0.0172 (16) | 0.0169 (16) | −0.0115 (17) |
C2_3 | 0.0397 (19) | 0.061 (2) | 0.063 (2) | −0.0139 (15) | 0.0059 (15) | −0.0194 (17) |
C3_3 | 0.065 (2) | 0.0372 (18) | 0.0357 (17) | −0.0017 (15) | −0.0037 (15) | −0.0120 (13) |
C4_3 | 0.068 (2) | 0.0395 (19) | 0.0332 (17) | 0.0129 (15) | 0.0100 (14) | −0.0025 (14) |
C5_3 | 0.053 (2) | 0.079 (3) | 0.050 (2) | −0.0073 (17) | 0.0204 (17) | −0.0089 (18) |
C6_3 | 0.055 (2) | 0.083 (3) | 0.058 (2) | −0.0209 (19) | 0.0238 (17) | −0.002 (2) |
C7_3 | 0.060 (2) | 0.051 (2) | 0.056 (2) | −0.0185 (17) | 0.0089 (16) | −0.0129 (17) |
C8_3 | 0.049 (2) | 0.053 (2) | 0.052 (2) | −0.0105 (16) | −0.0006 (15) | −0.0167 (16) |
C9_3 | 0.0509 (18) | 0.051 (2) | 0.0300 (15) | 0.0072 (15) | 0.0118 (13) | −0.0014 (14) |
C10_3 | 0.053 (2) | 0.054 (2) | 0.0375 (17) | 0.0001 (16) | 0.0125 (15) | 0.0052 (15) |
Cu4_4 | 0.0324 (6) | 0.0327 (7) | 0.0312 (6) | 0.0040 (5) | 0.0042 (4) | −0.0014 (5) |
O1_4 | 0.0423 (12) | 0.0456 (12) | 0.0396 (12) | −0.0052 (10) | 0.0048 (9) | −0.0016 (9) |
O2_4 | 0.0420 (12) | 0.0538 (13) | 0.0386 (12) | 0.0014 (10) | 0.0036 (9) | −0.0025 (10) |
O3_4 | 0.0459 (13) | 0.0504 (14) | 0.0434 (12) | 0.0015 (9) | 0.0098 (10) | −0.0101 (10) |
O4_4 | 0.0504 (12) | 0.0553 (14) | 0.0494 (13) | −0.0088 (10) | 0.0115 (10) | −0.0065 (11) |
O5_4 | 0.0457 (12) | 0.0497 (13) | 0.0409 (11) | −0.0106 (10) | 0.0089 (9) | −0.0144 (10) |
O6_4 | 0.0697 (14) | 0.0420 (12) | 0.0337 (11) | 0.0208 (10) | 0.0016 (10) | 0.0011 (9) |
O7_4 | 0.0640 (13) | 0.0413 (12) | 0.0412 (12) | 0.0201 (10) | −0.0077 (10) | −0.0046 (9) |
C1_4 | 0.052 (2) | 0.053 (2) | 0.064 (2) | −0.0172 (16) | 0.0169 (16) | −0.0115 (17) |
C2_4 | 0.0397 (19) | 0.061 (2) | 0.063 (2) | −0.0139 (15) | 0.0059 (15) | −0.0194 (17) |
C3_4 | 0.065 (2) | 0.0372 (18) | 0.0357 (17) | −0.0017 (15) | −0.0037 (15) | −0.0120 (13) |
C4_4 | 0.068 (2) | 0.0395 (19) | 0.0332 (17) | 0.0129 (15) | 0.0100 (14) | −0.0025 (14) |
C5_4 | 0.053 (2) | 0.079 (3) | 0.050 (2) | −0.0073 (17) | 0.0204 (17) | −0.0089 (18) |
C6_4 | 0.055 (2) | 0.083 (3) | 0.058 (2) | −0.0209 (19) | 0.0238 (17) | −0.002 (2) |
C7_4 | 0.060 (2) | 0.051 (2) | 0.056 (2) | −0.0185 (17) | 0.0089 (16) | −0.0129 (17) |
C8_4 | 0.049 (2) | 0.053 (2) | 0.052 (2) | −0.0105 (16) | −0.0006 (15) | −0.0167 (16) |
C9_4 | 0.0509 (18) | 0.051 (2) | 0.0300 (15) | 0.0072 (15) | 0.0118 (13) | −0.0014 (14) |
C10_4 | 0.053 (2) | 0.054 (2) | 0.0375 (17) | 0.0001 (16) | 0.0125 (15) | 0.0052 (15) |
Cu5_5 | 0.0361 (8) | 0.0294 (9) | 0.0290 (8) | 0.0033 (7) | 0.0023 (6) | −0.0009 (7) |
O1_5 | 0.0423 (12) | 0.0456 (12) | 0.0396 (12) | −0.0052 (10) | 0.0048 (9) | −0.0016 (9) |
O2_5 | 0.0420 (12) | 0.0538 (13) | 0.0386 (12) | 0.0014 (10) | 0.0036 (9) | −0.0025 (10) |
O3_5 | 0.0459 (13) | 0.0504 (14) | 0.0434 (12) | 0.0015 (9) | 0.0098 (10) | −0.0101 (10) |
O4_5 | 0.0504 (12) | 0.0553 (14) | 0.0494 (13) | −0.0088 (10) | 0.0115 (10) | −0.0065 (11) |
O5_5 | 0.0457 (12) | 0.0497 (13) | 0.0409 (11) | −0.0106 (10) | 0.0089 (9) | −0.0144 (10) |
O6_5 | 0.0697 (14) | 0.0420 (12) | 0.0337 (11) | 0.0208 (10) | 0.0016 (10) | 0.0011 (9) |
O7_5 | 0.0640 (13) | 0.0413 (12) | 0.0412 (12) | 0.0201 (10) | −0.0077 (10) | −0.0046 (9) |
C1_5 | 0.052 (2) | 0.053 (2) | 0.064 (2) | −0.0172 (16) | 0.0169 (16) | −0.0115 (17) |
C2_5 | 0.0397 (19) | 0.061 (2) | 0.063 (2) | −0.0139 (15) | 0.0059 (15) | −0.0194 (17) |
C3_5 | 0.065 (2) | 0.0372 (18) | 0.0357 (17) | −0.0017 (15) | −0.0037 (15) | −0.0120 (13) |
C4_5 | 0.068 (2) | 0.0395 (19) | 0.0332 (17) | 0.0129 (15) | 0.0100 (14) | −0.0025 (14) |
C5_5 | 0.053 (2) | 0.079 (3) | 0.050 (2) | −0.0073 (17) | 0.0204 (17) | −0.0089 (18) |
C6_5 | 0.055 (2) | 0.083 (3) | 0.058 (2) | −0.0209 (19) | 0.0238 (17) | −0.002 (2) |
C7_5 | 0.060 (2) | 0.051 (2) | 0.056 (2) | −0.0185 (17) | 0.0089 (16) | −0.0129 (17) |
C8_5 | 0.049 (2) | 0.053 (2) | 0.052 (2) | −0.0105 (16) | −0.0006 (15) | −0.0167 (16) |
C9_5 | 0.0509 (18) | 0.051 (2) | 0.0300 (15) | 0.0072 (15) | 0.0118 (13) | −0.0014 (14) |
C10_5 | 0.053 (2) | 0.054 (2) | 0.0375 (17) | 0.0001 (16) | 0.0125 (15) | 0.0052 (15) |
N1_6 | 0.0528 (12) | 0.0376 (11) | 0.0387 (10) | 0.0049 (9) | 0.0074 (9) | −0.0051 (9) |
O8_6 | 0.0886 (13) | 0.0484 (10) | 0.0707 (12) | −0.0185 (9) | 0.0164 (10) | 0.0158 (9) |
O9_6 | 0.0785 (13) | 0.0651 (12) | 0.0597 (11) | −0.0267 (10) | −0.0037 (9) | −0.0047 (9) |
O10_6 | 0.0732 (13) | 0.0874 (14) | 0.0644 (12) | 0.0216 (11) | −0.0146 (10) | 0.0114 (10) |
N2_7 | 0.0528 (12) | 0.0376 (11) | 0.0387 (10) | 0.0049 (9) | 0.0074 (9) | −0.0051 (9) |
O8_7 | 0.0886 (13) | 0.0484 (10) | 0.0707 (12) | −0.0185 (9) | 0.0164 (10) | 0.0158 (9) |
O9_7 | 0.0785 (13) | 0.0651 (12) | 0.0597 (11) | −0.0267 (10) | −0.0037 (9) | −0.0047 (9) |
O10_7 | 0.0732 (13) | 0.0874 (14) | 0.0644 (12) | 0.0216 (11) | −0.0146 (10) | 0.0114 (10) |
N3_8 | 0.0528 (12) | 0.0376 (11) | 0.0387 (10) | 0.0049 (9) | 0.0074 (9) | −0.0051 (9) |
O8_8 | 0.0886 (13) | 0.0484 (10) | 0.0707 (12) | −0.0185 (9) | 0.0164 (10) | 0.0158 (9) |
O9_8 | 0.0785 (13) | 0.0651 (12) | 0.0597 (11) | −0.0267 (10) | −0.0037 (9) | −0.0047 (9) |
O10_8 | 0.0732 (13) | 0.0874 (14) | 0.0644 (12) | 0.0216 (11) | −0.0146 (10) | 0.0114 (10) |
N4_9 | 0.0528 (12) | 0.0376 (11) | 0.0387 (10) | 0.0049 (9) | 0.0074 (9) | −0.0051 (9) |
O8_9 | 0.0886 (13) | 0.0484 (10) | 0.0707 (12) | −0.0185 (9) | 0.0164 (10) | 0.0158 (9) |
O9_9 | 0.0785 (13) | 0.0651 (12) | 0.0597 (11) | −0.0267 (10) | −0.0037 (9) | −0.0047 (9) |
O10_9 | 0.0732 (13) | 0.0874 (14) | 0.0644 (12) | 0.0216 (11) | −0.0146 (10) | 0.0114 (10) |
N5_10 | 0.0528 (12) | 0.0376 (11) | 0.0387 (10) | 0.0049 (9) | 0.0074 (9) | −0.0051 (9) |
O8_10 | 0.0886 (13) | 0.0484 (10) | 0.0707 (12) | −0.0185 (9) | 0.0164 (10) | 0.0158 (9) |
O9_10 | 0.0785 (13) | 0.0651 (12) | 0.0597 (11) | −0.0267 (10) | −0.0037 (9) | −0.0047 (9) |
O10_10 | 0.0732 (13) | 0.0874 (14) | 0.0644 (12) | 0.0216 (11) | −0.0146 (10) | 0.0114 (10) |
N6_11 | 0.0528 (12) | 0.0376 (11) | 0.0387 (10) | 0.0049 (9) | 0.0074 (9) | −0.0051 (9) |
O8_11 | 0.0886 (13) | 0.0484 (10) | 0.0707 (12) | −0.0185 (9) | 0.0164 (10) | 0.0158 (9) |
O9_11 | 0.0785 (13) | 0.0651 (12) | 0.0597 (11) | −0.0267 (10) | −0.0037 (9) | −0.0047 (9) |
O10_11 | 0.0732 (13) | 0.0874 (14) | 0.0644 (12) | 0.0216 (11) | −0.0146 (10) | 0.0114 (10) |
N7_12 | 0.0528 (12) | 0.0376 (11) | 0.0387 (10) | 0.0049 (9) | 0.0074 (9) | −0.0051 (9) |
O8_12 | 0.0886 (13) | 0.0484 (10) | 0.0707 (12) | −0.0185 (9) | 0.0164 (10) | 0.0158 (9) |
O9_12 | 0.0785 (13) | 0.0651 (12) | 0.0597 (11) | −0.0267 (10) | −0.0037 (9) | −0.0047 (9) |
O10_12 | 0.0732 (13) | 0.0874 (14) | 0.0644 (12) | 0.0216 (11) | −0.0146 (10) | 0.0114 (10) |
N8_13 | 0.0528 (12) | 0.0376 (11) | 0.0387 (10) | 0.0049 (9) | 0.0074 (9) | −0.0051 (9) |
O8_13 | 0.0886 (13) | 0.0484 (10) | 0.0707 (12) | −0.0185 (9) | 0.0164 (10) | 0.0158 (9) |
O9_13 | 0.0785 (13) | 0.0651 (12) | 0.0597 (11) | −0.0267 (10) | −0.0037 (9) | −0.0047 (9) |
O10_13 | 0.0732 (13) | 0.0874 (14) | 0.0644 (12) | 0.0216 (11) | −0.0146 (10) | 0.0114 (10) |
N9_14 | 0.0528 (12) | 0.0376 (11) | 0.0387 (10) | 0.0049 (9) | 0.0074 (9) | −0.0051 (9) |
O8_14 | 0.0886 (13) | 0.0484 (10) | 0.0707 (12) | −0.0185 (9) | 0.0164 (10) | 0.0158 (9) |
O9_14 | 0.0785 (13) | 0.0651 (12) | 0.0597 (11) | −0.0267 (10) | −0.0037 (9) | −0.0047 (9) |
O10_14 | 0.0732 (13) | 0.0874 (14) | 0.0644 (12) | 0.0216 (11) | −0.0146 (10) | 0.0114 (10) |
N10_15 | 0.0528 (12) | 0.0376 (11) | 0.0387 (10) | 0.0049 (9) | 0.0074 (9) | −0.0051 (9) |
O8_15 | 0.0886 (13) | 0.0484 (10) | 0.0707 (12) | −0.0185 (9) | 0.0164 (10) | 0.0158 (9) |
O9_15 | 0.0785 (13) | 0.0651 (12) | 0.0597 (11) | −0.0267 (10) | −0.0037 (9) | −0.0047 (9) |
O10_15 | 0.0732 (13) | 0.0874 (14) | 0.0644 (12) | 0.0216 (11) | −0.0146 (10) | 0.0114 (10) |
Cu1_1—O7_1 | 1.892 (6) | C7_3—H7B_3 | 0.9700 |
Cu1_1—O6_1 | 1.907 (6) | C8_3—H8A_3 | 0.9700 |
Cu1_1—O5_1 | 2.141 (5) | C8_3—H8B_3 | 0.9700 |
Cu1_1—O2_1 | 2.224 (5) | C9_3—C10_3 | 1.490 (9) |
Cu1_1—O3_1 | 2.247 (5) | C9_3—H9A_3 | 0.9700 |
Cu1_1—O4_1 | 2.321 (5) | C9_3—H9B_3 | 0.9700 |
Cu1_1—O1_1 | 2.325 (5) | C10_3—H10A_3 | 0.9700 |
O1_1—C10_1 | 1.428 (8) | C10_3—H10B_3 | 0.9700 |
O1_1—C1_1 | 1.452 (8) | Cu4_4—O6_4 | 1.907 (6) |
O2_1—C3_1 | 1.435 (8) | Cu4_4—O7_4 | 1.916 (6) |
O2_1—C2_1 | 1.440 (8) | Cu4_4—O5_4 | 2.131 (5) |
O3_1—C4_1 | 1.443 (8) | Cu4_4—O2_4 | 2.229 (5) |
O3_1—C5_1 | 1.453 (8) | Cu4_4—O3_4 | 2.247 (5) |
O4_1—C7_1 | 1.419 (8) | Cu4_4—O1_4 | 2.332 (5) |
O4_1—C6_1 | 1.435 (8) | Cu4_4—O4_4 | 2.337 (5) |
O5_1—C9_1 | 1.424 (8) | O1_4—C1_4 | 1.393 (8) |
O5_1—C8_1 | 1.428 (8) | O1_4—C10_4 | 1.412 (8) |
O6_1—H6W1_1 | 0.709 | O2_4—C3_4 | 1.409 (8) |
O6_1—H6W2_1 | 0.715 | O2_4—C2_4 | 1.415 (7) |
O7_1—H7W1_1 | 0.707 | O3_4—C5_4 | 1.398 (8) |
O7_1—H7W2_1 | 0.714 | O3_4—C4_4 | 1.406 (8) |
C1_1—C2_1 | 1.485 (10) | O4_4—C6_4 | 1.403 (8) |
C1_1—H1A_1 | 0.9700 | O4_4—C7_4 | 1.405 (8) |
C1_1—H1B_1 | 0.9700 | O5_4—C8_4 | 1.402 (8) |
C2_1—H2A_1 | 0.9700 | O5_4—C9_4 | 1.415 (8) |
C2_1—H2B_1 | 0.9700 | O6_4—H6W1_4 | 0.715 |
C3_1—C4_1 | 1.476 (9) | O6_4—H6W2_4 | 0.715 |
C3_1—H3A_1 | 0.9700 | O7_4—H7W1_4 | 0.706 |
C3_1—H3B_1 | 0.9700 | O7_4—H7W2_4 | 0.714 |
C4_1—H4A_1 | 0.9700 | C1_4—C2_4 | 1.497 (10) |
C4_1—H4B_1 | 0.9700 | C1_4—H1A_4 | 0.9700 |
C5_1—C6_1 | 1.527 (11) | C1_4—H1B_4 | 0.9700 |
C5_1—H5A_1 | 0.9700 | C2_4—H2A_4 | 0.9700 |
C5_1—H5B_1 | 0.9700 | C2_4—H2B_4 | 0.9700 |
C6_1—H6A_1 | 0.9700 | C3_4—C4_4 | 1.503 (9) |
C6_1—H6B_1 | 0.9700 | C3_4—H3A_4 | 0.9700 |
C7_1—C8_1 | 1.471 (10) | C3_4—H3B_4 | 0.9700 |
C7_1—H7A_1 | 0.9700 | C4_4—H4A_4 | 0.9700 |
C7_1—H7B_1 | 0.9700 | C4_4—H4B_4 | 0.9700 |
C8_1—H8A_1 | 0.9700 | C5_4—C6_4 | 1.466 (10) |
C8_1—H8B_1 | 0.9700 | C5_4—H5A_4 | 0.9700 |
C9_1—C10_1 | 1.499 (9) | C5_4—H5B_4 | 0.9700 |
C9_1—H9A_1 | 0.9700 | C6_4—H6A_4 | 0.9700 |
C9_1—H9B_1 | 0.9700 | C6_4—H6B_4 | 0.9700 |
C10_1—H10A_1 | 0.9700 | C7_4—C8_4 | 1.478 (9) |
C10_1—H10B_1 | 0.9700 | C7_4—H7A_4 | 0.9700 |
Cu2_2—O7_2 | 1.899 (6) | C7_4—H7B_4 | 0.9700 |
Cu2_2—O6_2 | 1.915 (6) | C8_4—H8A_4 | 0.9700 |
Cu2_2—O5_2 | 2.141 (5) | C8_4—H8B_4 | 0.9700 |
Cu2_2—O2_2 | 2.210 (5) | C9_4—C10_4 | 1.478 (9) |
Cu2_2—O3_2 | 2.246 (5) | C9_4—H9A_4 | 0.9700 |
Cu2_2—O4_2 | 2.314 (5) | C9_4—H9B_4 | 0.9700 |
Cu2_2—O1_2 | 2.327 (5) | C10_4—H10A_4 | 0.9700 |
O1_2—C10_2 | 1.429 (8) | C10_4—H10B_4 | 0.9700 |
O1_2—C1_2 | 1.452 (8) | Cu5_5—O6_5 | 1.908 (6) |
O2_2—C2_2 | 1.437 (8) | Cu5_5—O7_5 | 1.912 (6) |
O2_2—C3_2 | 1.447 (8) | Cu5_5—O5_5 | 2.134 (5) |
O3_2—C4_2 | 1.436 (8) | Cu5_5—O2_5 | 2.220 (5) |
O3_2—C5_2 | 1.439 (8) | Cu5_5—O3_5 | 2.243 (5) |
O4_2—C7_2 | 1.420 (8) | Cu5_5—O1_5 | 2.323 (5) |
O4_2—C6_2 | 1.436 (8) | Cu5_5—O4_5 | 2.327 (5) |
O5_2—C9_2 | 1.440 (8) | O1_5—C10_5 | 1.431 (8) |
O5_2—C8_2 | 1.441 (8) | O1_5—C1_5 | 1.437 (8) |
O6_2—H6W1_2 | 0.712 | O2_5—C2_5 | 1.425 (8) |
O6_2—H6W2_2 | 0.718 | O2_5—C3_5 | 1.440 (8) |
O7_2—H7W1_2 | 0.718 | O3_5—C5_5 | 1.444 (8) |
O7_2—H7W2_2 | 0.715 | O3_5—C4_5 | 1.446 (8) |
C1_2—C2_2 | 1.526 (10) | O4_5—C6_5 | 1.438 (8) |
C1_2—H1A_2 | 0.9700 | O4_5—C7_5 | 1.443 (8) |
C1_2—H1B_2 | 0.9700 | O5_5—C9_5 | 1.419 (8) |
C2_2—H2A_2 | 0.9700 | O5_5—C8_5 | 1.436 (8) |
C2_2—H2B_2 | 0.9700 | O6_5—H6W1_5 | 0.713 |
C3_2—C4_2 | 1.516 (9) | O6_5—H6W2_5 | 0.714 |
C3_2—H3A_2 | 0.9700 | O7_5—H7W1_5 | 0.708 |
C3_2—H3B_2 | 0.9700 | O7_5—H7W2_5 | 0.706 |
C4_2—H4A_2 | 0.9700 | C1_5—C2_5 | 1.509 (10) |
C4_2—H4B_2 | 0.9700 | C1_5—H1A_5 | 0.9700 |
C5_2—C6_2 | 1.483 (11) | C1_5—H1B_5 | 0.9700 |
C5_2—H5A_2 | 0.9700 | C2_5—H2A_5 | 0.9700 |
C5_2—H5B_2 | 0.9700 | C2_5—H2B_5 | 0.9700 |
C6_2—H6A_2 | 0.9700 | C3_5—C4_5 | 1.502 (9) |
C6_2—H6B_2 | 0.9700 | C3_5—H3A_5 | 0.9700 |
C7_2—C8_2 | 1.490 (10) | C3_5—H3B_5 | 0.9700 |
C7_2—H7A_2 | 0.9700 | C4_5—H4A_5 | 0.9700 |
C7_2—H7B_2 | 0.9700 | C4_5—H4B_5 | 0.9700 |
C8_2—H8A_2 | 0.9700 | C5_5—C6_5 | 1.486 (10) |
C8_2—H8B_2 | 0.9700 | C5_5—H5A_5 | 0.9700 |
C9_2—C10_2 | 1.512 (9) | C5_5—H5B_5 | 0.9700 |
C9_2—H9A_2 | 0.9700 | C6_5—H6A_5 | 0.9700 |
C9_2—H9B_2 | 0.9700 | C6_5—H6B_5 | 0.9700 |
C10_2—H10A_2 | 0.9700 | C7_5—C8_5 | 1.517 (10) |
C10_2—H10B_2 | 0.9700 | C7_5—H7A_5 | 0.9700 |
Cu3_3—O6_3 | 1.912 (6) | C7_5—H7B_5 | 0.9700 |
Cu3_3—O7_3 | 1.913 (6) | C8_5—H8A_5 | 0.9700 |
Cu3_3—O5_3 | 2.137 (5) | C8_5—H8B_5 | 0.9700 |
Cu3_3—O2_3 | 2.242 (5) | C9_5—C10_5 | 1.506 (10) |
Cu3_3—O3_3 | 2.255 (5) | C9_5—H9A_5 | 0.9700 |
Cu3_3—O4_3 | 2.325 (5) | C9_5—H9B_5 | 0.9700 |
Cu3_3—O1_3 | 2.330 (5) | C10_5—H10A_5 | 0.9700 |
O1_3—C1_3 | 1.375 (8) | C10_5—H10B_5 | 0.9700 |
O1_3—C10_3 | 1.422 (8) | N1_6—O8_6 | 1.230 (8) |
O2_3—C3_3 | 1.413 (8) | N1_6—O10_6 | 1.238 (8) |
O2_3—C2_3 | 1.420 (7) | N1_6—O9_6 | 1.265 (8) |
O3_3—C5_3 | 1.411 (8) | N2_7—O10_7 | 1.229 (8) |
O3_3—C4_3 | 1.413 (8) | N2_7—O8_7 | 1.242 (8) |
O4_3—C6_3 | 1.389 (8) | N2_7—O9_7 | 1.250 (8) |
O4_3—C7_3 | 1.414 (8) | N3_8—O8_8 | 1.211 (9) |
O5_3—C8_3 | 1.402 (8) | N3_8—O10_8 | 1.230 (8) |
O5_3—C9_3 | 1.409 (8) | N3_8—O9_8 | 1.242 (8) |
O6_3—H6W1_3 | 0.699 | N4_9—O10_9 | 1.216 (8) |
O6_3—H6W2_3 | 0.697 | N4_9—O8_9 | 1.230 (9) |
O7_3—H7W1_3 | 0.710 | N4_9—O9_9 | 1.233 (8) |
O7_3—H7W2_3 | 0.702 | N5_10—O9_10 | 1.221 (8) |
C1_3—C2_3 | 1.487 (10) | N5_10—O10_10 | 1.223 (8) |
C1_3—H1A_3 | 0.9700 | N5_10—O8_10 | 1.251 (8) |
C1_3—H1B_3 | 0.9700 | N6_11—O10_11 | 1.231 (7) |
C2_3—H2A_3 | 0.9700 | N6_11—O8_11 | 1.231 (8) |
C2_3—H2B_3 | 0.9700 | N6_11—O9_11 | 1.265 (8) |
C3_3—C4_3 | 1.521 (9) | N7_12—O10_12 | 1.221 (8) |
C3_3—H3A_3 | 0.9700 | N7_12—O8_12 | 1.228 (8) |
C3_3—H3B_3 | 0.9700 | N7_12—O9_12 | 1.238 (8) |
C4_3—H4A_3 | 0.9700 | N8_13—O9_13 | 1.234 (8) |
C4_3—H4B_3 | 0.9700 | N8_13—O10_13 | 1.239 (8) |
C5_3—C6_3 | 1.495 (10) | N8_13—O8_13 | 1.245 (9) |
C5_3—H5A_3 | 0.9700 | N9_14—O10_14 | 1.235 (8) |
C5_3—H5B_3 | 0.9700 | N9_14—O8_14 | 1.232 (9) |
C6_3—H6A_3 | 0.9700 | N9_14—O9_14 | 1.265 (8) |
C6_3—H6B_3 | 0.9700 | N10_15—O8_15 | 1.219 (8) |
C7_3—C8_3 | 1.482 (10) | N10_15—O10_15 | 1.238 (8) |
C7_3—H7A_3 | 0.9700 | N10_15—O9_15 | 1.241 (8) |
O7_1—Cu1_1—O6_1 | 178.23 (17) | O3_3—C5_3—C6_3 | 106.7 (7) |
O7_1—Cu1_1—O5_1 | 89.2 (2) | O3_3—C5_3—H5A_3 | 110.4 |
O6_1—Cu1_1—O5_1 | 89.1 (2) | C6_3—C5_3—H5A_3 | 110.4 |
O7_1—Cu1_1—O2_1 | 83.0 (2) | O3_3—C5_3—H5B_3 | 110.4 |
O6_1—Cu1_1—O2_1 | 98.0 (2) | C6_3—C5_3—H5B_3 | 110.4 |
O5_1—Cu1_1—O2_1 | 143.5 (2) | H5A_3—C5_3—H5B_3 | 108.6 |
O7_1—Cu1_1—O3_1 | 96.7 (2) | O4_3—C6_3—C5_3 | 109.5 (7) |
O6_1—Cu1_1—O3_1 | 85.0 (2) | O4_3—C6_3—H6A_3 | 109.8 |
O5_1—Cu1_1—O3_1 | 143.7 (2) | C5_3—C6_3—H6A_3 | 109.8 |
O2_1—Cu1_1—O3_1 | 72.74 (19) | O4_3—C6_3—H6B_3 | 109.8 |
O7_1—Cu1_1—O4_1 | 87.5 (2) | C5_3—C6_3—H6B_3 | 109.8 |
O6_1—Cu1_1—O4_1 | 92.4 (2) | H6A_3—C6_3—H6B_3 | 108.2 |
O5_1—Cu1_1—O4_1 | 70.9 (2) | O4_3—C7_3—C8_3 | 108.7 (7) |
O2_1—Cu1_1—O4_1 | 143.7 (2) | O4_3—C7_3—H7A_3 | 110.0 |
O3_1—Cu1_1—O4_1 | 73.7 (2) | C8_3—C7_3—H7A_3 | 110.0 |
O7_1—Cu1_1—O1_1 | 91.4 (2) | O4_3—C7_3—H7B_3 | 110.0 |
O6_1—Cu1_1—O1_1 | 87.6 (2) | C8_3—C7_3—H7B_3 | 110.0 |
O5_1—Cu1_1—O1_1 | 71.4 (2) | H7A_3—C7_3—H7B_3 | 108.3 |
O2_1—Cu1_1—O1_1 | 73.2 (2) | O5_3—C8_3—C7_3 | 108.3 (7) |
O3_1—Cu1_1—O1_1 | 143.7 (2) | O5_3—C8_3—H8A_3 | 110.0 |
O4_1—Cu1_1—O1_1 | 142.3 (2) | C7_3—C8_3—H8A_3 | 110.0 |
C10_1—O1_1—C1_1 | 113.5 (6) | O5_3—C8_3—H8B_3 | 110.0 |
C10_1—O1_1—Cu1_1 | 108.0 (4) | C7_3—C8_3—H8B_3 | 110.0 |
C1_1—O1_1—Cu1_1 | 110.2 (5) | H8A_3—C8_3—H8B_3 | 108.4 |
C3_1—O2_1—C2_1 | 116.4 (6) | O5_3—C9_3—C10_3 | 107.8 (7) |
C3_1—O2_1—Cu1_1 | 112.9 (4) | O5_3—C9_3—H9A_3 | 110.1 |
C2_1—O2_1—Cu1_1 | 113.0 (4) | C10_3—C9_3—H9A_3 | 110.1 |
C4_1—O3_1—C5_1 | 114.4 (6) | O5_3—C9_3—H9B_3 | 110.1 |
C4_1—O3_1—Cu1_1 | 112.8 (4) | C10_3—C9_3—H9B_3 | 110.1 |
C5_1—O3_1—Cu1_1 | 112.0 (4) | H9A_3—C9_3—H9B_3 | 108.5 |
C7_1—O4_1—C6_1 | 115.0 (7) | O1_3—C10_3—C9_3 | 108.2 (6) |
C7_1—O4_1—Cu1_1 | 108.5 (5) | O1_3—C10_3—H10A_3 | 110.1 |
C6_1—O4_1—Cu1_1 | 110.6 (5) | C9_3—C10_3—H10A_3 | 110.1 |
C9_1—O5_1—C8_1 | 117.9 (6) | O1_3—C10_3—H10B_3 | 110.1 |
C9_1—O5_1—Cu1_1 | 120.7 (5) | C9_3—C10_3—H10B_3 | 110.1 |
C8_1—O5_1—Cu1_1 | 121.1 (5) | H10A_3—C10_3—H10B_3 | 108.4 |
Cu1_1—O6_1—H6W1_1 | 131.4 | O6_4—Cu4_4—O7_4 | 178.6 (3) |
Cu1_1—O6_1—H6W2_1 | 121.4 | O6_4—Cu4_4—O5_4 | 90.7 (2) |
H6W1_1—O6_1—H6W2_1 | 104.4 | O7_4—Cu4_4—O5_4 | 89.1 (2) |
Cu1_1—O7_1—H7W1_1 | 126.4 | O6_4—Cu4_4—O2_4 | 96.7 (2) |
Cu1_1—O7_1—H7W2_1 | 123.6 | O7_4—Cu4_4—O2_4 | 82.8 (2) |
H7W1_1—O7_1—H7W2_1 | 106.0 | O5_4—Cu4_4—O2_4 | 143.7 (2) |
O1_1—C1_1—C2_1 | 105.6 (7) | O6_4—Cu4_4—O3_4 | 84.0 (2) |
O1_1—C1_1—H1A_1 | 110.6 | O7_4—Cu4_4—O3_4 | 97.0 (2) |
C2_1—C1_1—H1A_1 | 110.6 | O5_4—Cu4_4—O3_4 | 143.5 (2) |
O1_1—C1_1—H1B_1 | 110.6 | O2_4—Cu4_4—O3_4 | 72.77 (19) |
C2_1—C1_1—H1B_1 | 110.6 | O6_4—Cu4_4—O1_4 | 86.3 (2) |
H1A_1—C1_1—H1B_1 | 108.8 | O7_4—Cu4_4—O1_4 | 92.3 (2) |
O2_1—C2_1—C1_1 | 108.4 (6) | O5_4—Cu4_4—O1_4 | 72.28 (19) |
O2_1—C2_1—H2A_1 | 110.0 | O2_4—Cu4_4—O1_4 | 72.75 (19) |
C1_1—C2_1—H2A_1 | 110.0 | O3_4—Cu4_4—O1_4 | 142.73 (19) |
O2_1—C2_1—H2B_1 | 110.0 | O6_4—Cu4_4—O4_4 | 92.7 (2) |
C1_1—C2_1—H2B_1 | 110.0 | O7_4—Cu4_4—O4_4 | 88.5 (2) |
H2A_1—C2_1—H2B_1 | 108.4 | O5_4—Cu4_4—O4_4 | 71.6 (2) |
O2_1—C3_1—C4_1 | 106.5 (6) | O2_4—Cu4_4—O4_4 | 142.9 (2) |
O2_1—C3_1—H3A_1 | 110.4 | O3_4—Cu4_4—O4_4 | 72.7 (2) |
C4_1—C3_1—H3A_1 | 110.4 | O1_4—Cu4_4—O4_4 | 143.8 (2) |
O2_1—C3_1—H3B_1 | 110.4 | C1_4—O1_4—C10_4 | 115.7 (6) |
C4_1—C3_1—H3B_1 | 110.4 | C1_4—O1_4—Cu4_4 | 109.9 (5) |
H3A_1—C3_1—H3B_1 | 108.6 | C10_4—O1_4—Cu4_4 | 108.2 (4) |
O3_1—C4_1—C3_1 | 105.9 (6) | C3_4—O2_4—C2_4 | 115.5 (6) |
O3_1—C4_1—H4A_1 | 110.6 | C3_4—O2_4—Cu4_4 | 113.8 (4) |
C3_1—C4_1—H4A_1 | 110.6 | C2_4—O2_4—Cu4_4 | 113.3 (4) |
O3_1—C4_1—H4B_1 | 110.6 | C5_4—O3_4—C4_4 | 116.1 (6) |
C3_1—C4_1—H4B_1 | 110.6 | C5_4—O3_4—Cu4_4 | 111.8 (4) |
H4A_1—C4_1—H4B_1 | 108.7 | C4_4—O3_4—Cu4_4 | 112.7 (4) |
O3_1—C5_1—C6_1 | 105.8 (6) | C6_4—O4_4—C7_4 | 117.6 (7) |
O3_1—C5_1—H5A_1 | 110.6 | C6_4—O4_4—Cu4_4 | 109.4 (5) |
C6_1—C5_1—H5A_1 | 110.6 | C7_4—O4_4—Cu4_4 | 106.3 (4) |
O3_1—C5_1—H5B_1 | 110.6 | C8_4—O5_4—C9_4 | 118.5 (6) |
C6_1—C5_1—H5B_1 | 110.6 | C8_4—O5_4—Cu4_4 | 121.5 (5) |
H5A_1—C5_1—H5B_1 | 108.7 | C9_4—O5_4—Cu4_4 | 119.5 (4) |
O4_1—C6_1—C5_1 | 107.5 (7) | Cu4_4—O6_4—H6W1_4 | 123.8 |
O4_1—C6_1—H6A_1 | 110.2 | Cu4_4—O6_4—H6W2_4 | 129.5 |
C5_1—C6_1—H6A_1 | 110.2 | H6W1_4—O6_4—H6W2_4 | 104.1 |
O4_1—C6_1—H6B_1 | 110.2 | Cu4_4—O7_4—H7W1_4 | 111.3 |
C5_1—C6_1—H6B_1 | 110.2 | Cu4_4—O7_4—H7W2_4 | 128.2 |
H6A_1—C6_1—H6B_1 | 108.5 | H7W1_4—O7_4—H7W2_4 | 106.6 |
O4_1—C7_1—C8_1 | 107.7 (7) | O1_4—C1_4—C2_4 | 107.9 (7) |
O4_1—C7_1—H7A_1 | 110.2 | O1_4—C1_4—H1A_4 | 110.1 |
C8_1—C7_1—H7A_1 | 110.2 | C2_4—C1_4—H1A_4 | 110.1 |
O4_1—C7_1—H7B_1 | 110.2 | O1_4—C1_4—H1B_4 | 110.1 |
C8_1—C7_1—H7B_1 | 110.2 | C2_4—C1_4—H1B_4 | 110.1 |
H7A_1—C7_1—H7B_1 | 108.5 | H1A_4—C1_4—H1B_4 | 108.4 |
O5_1—C8_1—C7_1 | 108.4 (7) | O2_4—C2_4—C1_4 | 107.8 (6) |
O5_1—C8_1—H8A_1 | 110.0 | O2_4—C2_4—H2A_4 | 110.2 |
C7_1—C8_1—H8A_1 | 110.0 | C1_4—C2_4—H2A_4 | 110.2 |
O5_1—C8_1—H8B_1 | 110.0 | O2_4—C2_4—H2B_4 | 110.2 |
C7_1—C8_1—H8B_1 | 110.0 | C1_4—C2_4—H2B_4 | 110.2 |
H8A_1—C8_1—H8B_1 | 108.4 | H2A_4—C2_4—H2B_4 | 108.5 |
O5_1—C9_1—C10_1 | 106.2 (6) | O2_4—C3_4—C4_4 | 106.7 (6) |
O5_1—C9_1—H9A_1 | 110.5 | O2_4—C3_4—H3A_4 | 110.4 |
C10_1—C9_1—H9A_1 | 110.5 | C4_4—C3_4—H3A_4 | 110.4 |
O5_1—C9_1—H9B_1 | 110.5 | O2_4—C3_4—H3B_4 | 110.4 |
C10_1—C9_1—H9B_1 | 110.5 | C4_4—C3_4—H3B_4 | 110.4 |
H9A_1—C9_1—H9B_1 | 108.7 | H3A_4—C3_4—H3B_4 | 108.6 |
O1_1—C10_1—C9_1 | 106.3 (6) | O3_4—C4_4—C3_4 | 107.3 (6) |
O1_1—C10_1—H10A_1 | 110.5 | O3_4—C4_4—H4A_4 | 110.3 |
C9_1—C10_1—H10A_1 | 110.5 | C3_4—C4_4—H4A_4 | 110.3 |
O1_1—C10_1—H10B_1 | 110.5 | O3_4—C4_4—H4B_4 | 110.3 |
C9_1—C10_1—H10B_1 | 110.5 | C3_4—C4_4—H4B_4 | 110.3 |
H10A_1—C10_1—H10B_1 | 108.7 | H4A_4—C4_4—H4B_4 | 108.5 |
O7_2—Cu2_2—O6_2 | 178.1 (2) | O3_4—C5_4—C6_4 | 108.9 (7) |
O7_2—Cu2_2—O5_2 | 88.7 (2) | O3_4—C5_4—H5A_4 | 109.9 |
O6_2—Cu2_2—O5_2 | 89.5 (2) | C6_4—C5_4—H5A_4 | 109.9 |
O7_2—Cu2_2—O2_2 | 84.1 (2) | O3_4—C5_4—H5B_4 | 109.9 |
O6_2—Cu2_2—O2_2 | 97.8 (2) | C6_4—C5_4—H5B_4 | 109.9 |
O5_2—Cu2_2—O2_2 | 143.1 (2) | H5A_4—C5_4—H5B_4 | 108.3 |
O7_2—Cu2_2—O3_2 | 97.1 (2) | O4_4—C6_4—C5_4 | 108.4 (7) |
O6_2—Cu2_2—O3_2 | 83.7 (2) | O4_4—C6_4—H6A_4 | 110.0 |
O5_2—Cu2_2—O3_2 | 143.6 (2) | C5_4—C6_4—H6A_4 | 110.0 |
O2_2—Cu2_2—O3_2 | 73.2 (2) | O4_4—C6_4—H6B_4 | 110.0 |
O7_2—Cu2_2—O4_2 | 87.0 (2) | C5_4—C6_4—H6B_4 | 110.0 |
O6_2—Cu2_2—O4_2 | 91.6 (2) | H6A_4—C6_4—H6B_4 | 108.4 |
O5_2—Cu2_2—O4_2 | 71.0 (2) | O4_4—C7_4—C8_4 | 109.8 (7) |
O2_2—Cu2_2—O4_2 | 144.1 (2) | O4_4—C7_4—H7A_4 | 109.7 |
O3_2—Cu2_2—O4_2 | 73.5 (2) | C8_4—C7_4—H7A_4 | 109.7 |
O7_2—Cu2_2—O1_2 | 92.6 (2) | O4_4—C7_4—H7B_4 | 109.7 |
O6_2—Cu2_2—O1_2 | 87.7 (2) | C8_4—C7_4—H7B_4 | 109.7 |
O5_2—Cu2_2—O1_2 | 71.4 (2) | H7A_4—C7_4—H7B_4 | 108.2 |
O2_2—Cu2_2—O1_2 | 72.9 (2) | O5_4—C8_4—C7_4 | 107.4 (7) |
O3_2—Cu2_2—O1_2 | 143.5 (2) | O5_4—C8_4—H8A_4 | 110.2 |
O4_2—Cu2_2—O1_2 | 142.4 (2) | C7_4—C8_4—H8A_4 | 110.2 |
C10_2—O1_2—C1_2 | 112.5 (6) | O5_4—C8_4—H8B_4 | 110.2 |
C10_2—O1_2—Cu2_2 | 109.5 (4) | C7_4—C8_4—H8B_4 | 110.2 |
C1_2—O1_2—Cu2_2 | 109.7 (5) | H8A_4—C8_4—H8B_4 | 108.5 |
C2_2—O2_2—C3_2 | 113.3 (6) | O5_4—C9_4—C10_4 | 108.3 (7) |
C2_2—O2_2—Cu2_2 | 115.5 (4) | O5_4—C9_4—H9A_4 | 110.0 |
C3_2—O2_2—Cu2_2 | 113.5 (4) | C10_4—C9_4—H9A_4 | 110.0 |
C4_2—O3_2—C5_2 | 114.4 (6) | O5_4—C9_4—H9B_4 | 110.0 |
C4_2—O3_2—Cu2_2 | 113.4 (5) | C10_4—C9_4—H9B_4 | 110.0 |
C5_2—O3_2—Cu2_2 | 111.8 (4) | H9A_4—C9_4—H9B_4 | 108.4 |
C7_2—O4_2—C6_2 | 115.7 (7) | O1_4—C10_4—C9_4 | 108.0 (6) |
C7_2—O4_2—Cu2_2 | 109.3 (4) | O1_4—C10_4—H10A_4 | 110.1 |
C6_2—O4_2—Cu2_2 | 109.4 (5) | C9_4—C10_4—H10A_4 | 110.1 |
C9_2—O5_2—C8_2 | 117.0 (6) | O1_4—C10_4—H10B_4 | 110.1 |
C9_2—O5_2—Cu2_2 | 120.6 (5) | C9_4—C10_4—H10B_4 | 110.1 |
C8_2—O5_2—Cu2_2 | 121.9 (5) | H10A_4—C10_4—H10B_4 | 108.4 |
Cu2_2—O6_2—H6W1_2 | 124.2 | O6_5—Cu5_5—O7_5 | 178.3 (2) |
Cu2_2—O6_2—H6W2_2 | 126.0 | O6_5—Cu5_5—O5_5 | 89.1 (2) |
H6W1_2—O6_2—H6W2_2 | 104.6 | O7_5—Cu5_5—O5_5 | 89.3 (2) |
Cu2_2—O7_2—H7W1_2 | 125.7 | O6_5—Cu5_5—O2_5 | 98.5 (2) |
Cu2_2—O7_2—H7W2_2 | 128.6 | O7_5—Cu5_5—O2_5 | 82.3 (2) |
H7W1_2—O7_2—H7W2_2 | 105.5 | O5_5—Cu5_5—O2_5 | 142.9 (2) |
O1_2—C1_2—C2_2 | 106.0 (7) | O6_5—Cu5_5—O3_5 | 84.8 (2) |
O1_2—C1_2—H1A_2 | 110.5 | O7_5—Cu5_5—O3_5 | 96.9 (2) |
C2_2—C1_2—H1A_2 | 110.5 | O5_5—Cu5_5—O3_5 | 144.0 (2) |
O1_2—C1_2—H1B_2 | 110.5 | O2_5—Cu5_5—O3_5 | 73.1 (2) |
C2_2—C1_2—H1B_2 | 110.5 | O6_5—Cu5_5—O1_5 | 87.8 (2) |
H1A_2—C1_2—H1B_2 | 108.7 | O7_5—Cu5_5—O1_5 | 91.1 (2) |
O2_2—C2_2—C1_2 | 105.6 (6) | O5_5—Cu5_5—O1_5 | 71.4 (2) |
O2_2—C2_2—H2A_2 | 110.6 | O2_5—Cu5_5—O1_5 | 72.7 (2) |
C1_2—C2_2—H2A_2 | 110.6 | O3_5—Cu5_5—O1_5 | 143.4 (2) |
O2_2—C2_2—H2B_2 | 110.6 | O6_5—Cu5_5—O4_5 | 92.5 (2) |
C1_2—C2_2—H2B_2 | 110.6 | O7_5—Cu5_5—O4_5 | 87.7 (2) |
H2A_2—C2_2—H2B_2 | 108.8 | O5_5—Cu5_5—O4_5 | 71.4 (2) |
O2_2—C3_2—C4_2 | 105.9 (6) | O2_5—Cu5_5—O4_5 | 143.5 (2) |
O2_2—C3_2—H3A_2 | 110.5 | O3_5—Cu5_5—O4_5 | 73.4 (2) |
C4_2—C3_2—H3A_2 | 110.5 | O1_5—Cu5_5—O4_5 | 142.7 (2) |
O2_2—C3_2—H3B_2 | 110.5 | C10_5—O1_5—C1_5 | 114.1 (6) |
C4_2—C3_2—H3B_2 | 110.5 | C10_5—O1_5—Cu5_5 | 109.3 (4) |
H3A_2—C3_2—H3B_2 | 108.7 | C1_5—O1_5—Cu5_5 | 109.5 (5) |
O3_2—C4_2—C3_2 | 105.5 (6) | C2_5—O2_5—C3_5 | 114.6 (6) |
O3_2—C4_2—H4A_2 | 110.6 | C2_5—O2_5—Cu5_5 | 115.4 (4) |
C3_2—C4_2—H4A_2 | 110.6 | C3_5—O2_5—Cu5_5 | 113.3 (5) |
O3_2—C4_2—H4B_2 | 110.6 | C5_5—O3_5—C4_5 | 113.9 (6) |
C3_2—C4_2—H4B_2 | 110.6 | C5_5—O3_5—Cu5_5 | 110.8 (4) |
H4A_2—C4_2—H4B_2 | 108.8 | C4_5—O3_5—Cu5_5 | 114.0 (4) |
O3_2—C5_2—C6_2 | 106.0 (7) | C6_5—O4_5—C7_5 | 114.7 (7) |
O3_2—C5_2—H5A_2 | 110.5 | C6_5—O4_5—Cu5_5 | 110.5 (5) |
C6_2—C5_2—H5A_2 | 110.5 | C7_5—O4_5—Cu5_5 | 108.7 (4) |
O3_2—C5_2—H5B_2 | 110.5 | C9_5—O5_5—C8_5 | 116.6 (6) |
C6_2—C5_2—H5B_2 | 110.5 | C9_5—O5_5—Cu5_5 | 120.7 (5) |
H5A_2—C5_2—H5B_2 | 108.7 | C8_5—O5_5—Cu5_5 | 122.2 (4) |
O4_2—C6_2—C5_2 | 108.5 (7) | Cu5_5—O6_5—H6W1_5 | 131.2 |
O4_2—C6_2—H6A_2 | 110.0 | Cu5_5—O6_5—H6W2_5 | 121.3 |
C5_2—C6_2—H6A_2 | 110.0 | H6W1_5—O6_5—H6W2_5 | 104.6 |
O4_2—C6_2—H6B_2 | 110.0 | Cu5_5—O7_5—H7W1_5 | 119.8 |
C5_2—C6_2—H6B_2 | 110.0 | Cu5_5—O7_5—H7W2_5 | 122.1 |
H6A_2—C6_2—H6B_2 | 108.4 | H7W1_5—O7_5—H7W2_5 | 105.3 |
O4_2—C7_2—C8_2 | 108.4 (7) | O1_5—C1_5—C2_5 | 107.7 (7) |
O4_2—C7_2—H7A_2 | 110.0 | O1_5—C1_5—H1A_5 | 110.2 |
C8_2—C7_2—H7A_2 | 110.0 | C2_5—C1_5—H1A_5 | 110.2 |
O4_2—C7_2—H7B_2 | 110.0 | O1_5—C1_5—H1B_5 | 110.2 |
C8_2—C7_2—H7B_2 | 110.0 | C2_5—C1_5—H1B_5 | 110.2 |
H7A_2—C7_2—H7B_2 | 108.4 | H1A_5—C1_5—H1B_5 | 108.5 |
O5_2—C8_2—C7_2 | 107.2 (7) | O2_5—C2_5—C1_5 | 105.5 (6) |
O5_2—C8_2—H8A_2 | 110.3 | O2_5—C2_5—H2A_5 | 110.6 |
C7_2—C8_2—H8A_2 | 110.3 | C1_5—C2_5—H2A_5 | 110.6 |
O5_2—C8_2—H8B_2 | 110.3 | O2_5—C2_5—H2B_5 | 110.6 |
C7_2—C8_2—H8B_2 | 110.3 | C1_5—C2_5—H2B_5 | 110.6 |
H8A_2—C8_2—H8B_2 | 108.5 | H2A_5—C2_5—H2B_5 | 108.8 |
O5_2—C9_2—C10_2 | 106.4 (7) | O2_5—C3_5—C4_5 | 107.7 (6) |
O5_2—C9_2—H9A_2 | 110.5 | O2_5—C3_5—H3A_5 | 110.2 |
C10_2—C9_2—H9A_2 | 110.5 | C4_5—C3_5—H3A_5 | 110.2 |
O5_2—C9_2—H9B_2 | 110.5 | O2_5—C3_5—H3B_5 | 110.2 |
C10_2—C9_2—H9B_2 | 110.5 | C4_5—C3_5—H3B_5 | 110.2 |
H9A_2—C9_2—H9B_2 | 108.6 | H3A_5—C3_5—H3B_5 | 108.5 |
O1_2—C10_2—C9_2 | 105.5 (6) | O3_5—C4_5—C3_5 | 105.1 (6) |
O1_2—C10_2—H10A_2 | 110.6 | O3_5—C4_5—H4A_5 | 110.7 |
C9_2—C10_2—H10A_2 | 110.6 | C3_5—C4_5—H4A_5 | 110.7 |
O1_2—C10_2—H10B_2 | 110.6 | O3_5—C4_5—H4B_5 | 110.7 |
C9_2—C10_2—H10B_2 | 110.6 | C3_5—C4_5—H4B_5 | 110.7 |
H10A_2—C10_2—H10B_2 | 108.8 | H4A_5—C4_5—H4B_5 | 108.8 |
O6_3—Cu3_3—O7_3 | 177.4 (3) | O3_5—C5_5—C6_5 | 107.9 (7) |
O6_3—Cu3_3—O5_3 | 88.8 (2) | O3_5—C5_5—H5A_5 | 110.1 |
O7_3—Cu3_3—O5_3 | 88.8 (2) | C6_5—C5_5—H5A_5 | 110.1 |
O6_3—Cu3_3—O2_3 | 99.3 (2) | O3_5—C5_5—H5B_5 | 110.1 |
O7_3—Cu3_3—O2_3 | 83.3 (2) | C6_5—C5_5—H5B_5 | 110.1 |
O5_3—Cu3_3—O2_3 | 144.2 (2) | H5A_5—C5_5—H5B_5 | 108.4 |
O6_3—Cu3_3—O3_3 | 84.5 (2) | O4_5—C6_5—C5_5 | 106.5 (7) |
O7_3—Cu3_3—O3_3 | 96.7 (2) | O4_5—C6_5—H6A_5 | 110.4 |
O5_3—Cu3_3—O3_3 | 143.5 (2) | C5_5—C6_5—H6A_5 | 110.4 |
O2_3—Cu3_3—O3_3 | 72.30 (19) | O4_5—C6_5—H6B_5 | 110.4 |
O6_3—Cu3_3—O4_3 | 90.6 (2) | C5_5—C6_5—H6B_5 | 110.4 |
O7_3—Cu3_3—O4_3 | 87.6 (2) | H6A_5—C6_5—H6B_5 | 108.6 |
O5_3—Cu3_3—O4_3 | 70.7 (2) | O4_5—C7_5—C8_5 | 106.8 (7) |
O2_3—Cu3_3—O4_3 | 143.2 (2) | O4_5—C7_5—H7A_5 | 110.4 |
O3_3—Cu3_3—O4_3 | 73.5 (2) | C8_5—C7_5—H7A_5 | 110.4 |
O6_3—Cu3_3—O1_3 | 87.8 (2) | O4_5—C7_5—H7B_5 | 110.4 |
O7_3—Cu3_3—O1_3 | 92.6 (2) | C8_5—C7_5—H7B_5 | 110.4 |
O5_3—Cu3_3—O1_3 | 72.69 (19) | H7A_5—C7_5—H7B_5 | 108.6 |
O2_3—Cu3_3—O1_3 | 72.81 (19) | O5_5—C8_5—C7_5 | 107.7 (7) |
O3_3—Cu3_3—O1_3 | 142.46 (19) | O5_5—C8_5—H8A_5 | 110.2 |
O4_3—Cu3_3—O1_3 | 143.35 (19) | C7_5—C8_5—H8A_5 | 110.2 |
C1_3—O1_3—C10_3 | 114.9 (6) | O5_5—C8_5—H8B_5 | 110.2 |
C1_3—O1_3—Cu3_3 | 110.2 (5) | C7_5—C8_5—H8B_5 | 110.2 |
C10_3—O1_3—Cu3_3 | 107.2 (4) | H8A_5—C8_5—H8B_5 | 108.5 |
C3_3—O2_3—C2_3 | 115.5 (6) | O5_5—C9_5—C10_5 | 106.9 (7) |
C3_3—O2_3—Cu3_3 | 115.1 (4) | O5_5—C9_5—H9A_5 | 110.3 |
C2_3—O2_3—Cu3_3 | 112.1 (4) | C10_5—C9_5—H9A_5 | 110.4 |
C5_3—O3_3—C4_3 | 115.7 (6) | O5_5—C9_5—H9B_5 | 110.4 |
C5_3—O3_3—Cu3_3 | 110.9 (4) | C10_5—C9_5—H9B_5 | 110.4 |
C4_3—O3_3—Cu3_3 | 113.1 (4) | H9A_5—C9_5—H9B_5 | 108.6 |
C6_3—O4_3—C7_3 | 116.7 (7) | O1_5—C10_5—C9_5 | 105.4 (6) |
C6_3—O4_3—Cu3_3 | 108.7 (5) | O1_5—C10_5—H10A_5 | 110.7 |
C7_3—O4_3—Cu3_3 | 108.5 (4) | C9_5—C10_5—H10A_5 | 110.7 |
C8_3—O5_3—C9_3 | 117.4 (6) | O1_5—C10_5—H10B_5 | 110.7 |
C8_3—O5_3—Cu3_3 | 122.4 (5) | C9_5—C10_5—H10B_5 | 110.7 |
C9_3—O5_3—Cu3_3 | 119.4 (4) | H10A_5—C10_5—H10B_5 | 108.8 |
Cu3_3—O6_3—H6W1_3 | 122.1 | O8_6—N1_6—O10_6 | 123.3 (9) |
Cu3_3—O6_3—H6W2_3 | 119.6 | O8_6—N1_6—O9_6 | 118.3 (8) |
H6W1_3—O6_3—H6W2_3 | 108.0 | O10_6—N1_6—O9_6 | 118.3 (9) |
Cu3_3—O7_3—H7W1_3 | 122.6 | O10_7—N2_7—O8_7 | 122.3 (9) |
Cu3_3—O7_3—H7W2_3 | 127.2 | O10_7—N2_7—O9_7 | 118.3 (9) |
H7W1_3—O7_3—H7W2_3 | 105.8 | O8_7—N2_7—O9_7 | 119.3 (8) |
O1_3—C1_3—C2_3 | 107.7 (7) | O8_8—N3_8—O10_8 | 121.7 (9) |
O1_3—C1_3—H1A_3 | 110.2 | O8_8—N3_8—O9_8 | 120.2 (9) |
C2_3—C1_3—H1A_3 | 110.2 | O10_8—N3_8—O9_8 | 118.2 (9) |
O1_3—C1_3—H1B_3 | 110.2 | O10_9—N4_9—O8_9 | 120.3 (9) |
C2_3—C1_3—H1B_3 | 110.2 | O10_9—N4_9—O9_9 | 121.1 (10) |
H1A_3—C1_3—H1B_3 | 108.5 | O8_9—N4_9—O9_9 | 118.4 (9) |
O2_3—C2_3—C1_3 | 109.0 (6) | O9_10—N5_10—O10_10 | 121.0 (9) |
O2_3—C2_3—H2A_3 | 109.9 | O9_10—N5_10—O8_10 | 119.0 (8) |
C1_3—C2_3—H2A_3 | 109.9 | O10_10—N5_10—O8_10 | 120.0 (9) |
O2_3—C2_3—H2B_3 | 109.9 | O10_11—N6_11—O8_11 | 122.1 (9) |
C1_3—C2_3—H2B_3 | 109.9 | O10_11—N6_11—O9_11 | 118.3 (9) |
H2A_3—C2_3—H2B_3 | 108.3 | O8_11—N6_11—O9_11 | 119.5 (8) |
O2_3—C3_3—C4_3 | 104.9 (6) | O10_12—N7_12—O8_12 | 120.8 (9) |
O2_3—C3_3—H3A_3 | 110.8 | O10_12—N7_12—O9_12 | 120.5 (9) |
C4_3—C3_3—H3A_3 | 110.8 | O8_12—N7_12—O9_12 | 118.7 (9) |
O2_3—C3_3—H3B_3 | 110.8 | O9_13—N8_13—O10_13 | 119.7 (9) |
C4_3—C3_3—H3B_3 | 110.8 | O9_13—N8_13—O8_13 | 118.8 (9) |
H3A_3—C3_3—H3B_3 | 108.8 | O10_13—N8_13—O8_13 | 121.4 (9) |
O3_3—C4_3—C3_3 | 108.3 (6) | O10_14—N9_14—O8_14 | 122.1 (9) |
O3_3—C4_3—H4A_3 | 110.0 | O10_14—N9_14—O9_14 | 118.0 (9) |
C3_3—C4_3—H4A_3 | 110.0 | O8_14—N9_14—O9_14 | 119.8 (9) |
O3_3—C4_3—H4B_3 | 110.0 | O8_15—N10_15—O10_15 | 121.3 (9) |
C3_3—C4_3—H4B_3 | 110.0 | O8_15—N10_15—O9_15 | 121.2 (9) |
H4A_3—C4_3—H4B_3 | 108.4 | O10_15—N10_15—O9_15 | 117.5 (9) |
O7_1—Cu1_1—O1_1—C10_1 | 60.2 (5) | O7_3—Cu3_3—O4_3—C7_3 | −120.0 (5) |
O6_1—Cu1_1—O1_1—C10_1 | −118.3 (5) | O5_3—Cu3_3—O4_3—C7_3 | −30.4 (5) |
O5_1—Cu1_1—O1_1—C10_1 | −28.5 (5) | O2_3—Cu3_3—O4_3—C7_3 | 164.6 (4) |
O2_1—Cu1_1—O1_1—C10_1 | 142.5 (5) | O3_3—Cu3_3—O4_3—C7_3 | 142.2 (5) |
O3_1—Cu1_1—O1_1—C10_1 | 163.4 (4) | O1_3—Cu3_3—O4_3—C7_3 | −29.0 (6) |
O4_1—Cu1_1—O1_1—C10_1 | −27.4 (6) | O6_3—Cu3_3—O5_3—C8_3 | −85.0 (6) |
O7_1—Cu1_1—O1_1—C1_1 | −64.3 (5) | O7_3—Cu3_3—O5_3—C8_3 | 93.8 (6) |
O6_1—Cu1_1—O1_1—C1_1 | 117.1 (5) | O2_3—Cu3_3—O5_3—C8_3 | 170.7 (5) |
O5_1—Cu1_1—O1_1—C1_1 | −153.1 (5) | O3_3—Cu3_3—O5_3—C8_3 | −5.9 (7) |
O2_1—Cu1_1—O1_1—C1_1 | 18.0 (5) | O4_3—Cu3_3—O5_3—C8_3 | 6.0 (5) |
O3_1—Cu1_1—O1_1—C1_1 | 38.8 (6) | O1_3—Cu3_3—O5_3—C8_3 | −173.1 (6) |
O4_1—Cu1_1—O1_1—C1_1 | −151.9 (5) | O6_3—Cu3_3—O5_3—C9_3 | 84.8 (5) |
O7_1—Cu1_1—O2_1—C3_1 | −116.9 (5) | O7_3—Cu3_3—O5_3—C9_3 | −96.3 (5) |
O6_1—Cu1_1—O2_1—C3_1 | 64.5 (5) | O2_3—Cu3_3—O5_3—C9_3 | −19.5 (7) |
O5_1—Cu1_1—O2_1—C3_1 | 163.9 (4) | O3_3—Cu3_3—O5_3—C9_3 | 163.9 (5) |
O3_1—Cu1_1—O2_1—C3_1 | −17.7 (4) | O4_3—Cu3_3—O5_3—C9_3 | 175.8 (6) |
O4_1—Cu1_1—O2_1—C3_1 | −40.8 (6) | O1_3—Cu3_3—O5_3—C9_3 | −3.3 (5) |
O1_1—Cu1_1—O2_1—C3_1 | 149.6 (5) | C10_3—O1_3—C1_3—C2_3 | −167.5 (6) |
O7_1—Cu1_1—O2_1—C2_1 | 108.3 (5) | Cu3_3—O1_3—C1_3—C2_3 | −46.2 (7) |
O6_1—Cu1_1—O2_1—C2_1 | −70.2 (5) | C3_3—O2_3—C2_3—C1_3 | −177.0 (7) |
O5_1—Cu1_1—O2_1—C2_1 | 29.1 (6) | Cu3_3—O2_3—C2_3—C1_3 | −42.5 (8) |
O3_1—Cu1_1—O2_1—C2_1 | −152.4 (5) | O1_3—C1_3—C2_3—O2_3 | 59.9 (9) |
O4_1—Cu1_1—O2_1—C2_1 | −175.6 (4) | C2_3—O2_3—C3_3—C4_3 | 176.9 (6) |
O1_1—Cu1_1—O2_1—C2_1 | 14.8 (5) | Cu3_3—O2_3—C3_3—C4_3 | 43.8 (7) |
O7_1—Cu1_1—O3_1—C4_1 | 65.1 (5) | C5_3—O3_3—C4_3—C3_3 | 172.6 (6) |
O6_1—Cu1_1—O3_1—C4_1 | −115.5 (5) | Cu3_3—O3_3—C4_3—C3_3 | 43.2 (7) |
O5_1—Cu1_1—O3_1—C4_1 | 163.0 (4) | O2_3—C3_3—C4_3—O3_3 | −56.0 (8) |
O2_1—Cu1_1—O3_1—C4_1 | −15.4 (4) | C4_3—O3_3—C5_3—C6_3 | −178.1 (6) |
O4_1—Cu1_1—O3_1—C4_1 | 150.5 (5) | Cu3_3—O3_3—C5_3—C6_3 | −47.6 (8) |
O1_1—Cu1_1—O3_1—C4_1 | −36.3 (6) | C7_3—O4_3—C6_3—C5_3 | −167.4 (7) |
O7_1—Cu1_1—O3_1—C5_1 | −65.5 (5) | Cu3_3—O4_3—C6_3—C5_3 | −44.4 (8) |
O6_1—Cu1_1—O3_1—C5_1 | 113.9 (5) | O3_3—C5_3—C6_3—O4_3 | 62.9 (9) |
O5_1—Cu1_1—O3_1—C5_1 | 32.3 (7) | C6_3—O4_3—C7_3—C8_3 | 173.2 (7) |
O2_1—Cu1_1—O3_1—C5_1 | −146.1 (5) | Cu3_3—O4_3—C7_3—C8_3 | 50.0 (7) |
O4_1—Cu1_1—O3_1—C5_1 | 19.9 (5) | C9_3—O5_3—C8_3—C7_3 | −151.7 (7) |
O1_1—Cu1_1—O3_1—C5_1 | −167.0 (5) | Cu3_3—O5_3—C8_3—C7_3 | 18.3 (8) |
O7_1—Cu1_1—O4_1—C7_1 | −121.3 (5) | O4_3—C7_3—C8_3—O5_3 | −45.0 (9) |
O6_1—Cu1_1—O4_1—C7_1 | 56.9 (5) | C8_3—O5_3—C9_3—C10_3 | −159.3 (6) |
O5_1—Cu1_1—O4_1—C7_1 | −31.2 (5) | Cu3_3—O5_3—C9_3—C10_3 | 30.4 (8) |
O2_1—Cu1_1—O4_1—C7_1 | 164.1 (5) | C1_3—O1_3—C10_3—C9_3 | 172.4 (6) |
O3_1—Cu1_1—O4_1—C7_1 | 141.0 (5) | Cu3_3—O1_3—C10_3—C9_3 | 49.5 (7) |
O1_1—Cu1_1—O4_1—C7_1 | −32.3 (6) | O5_3—C9_3—C10_3—O1_3 | −53.0 (8) |
O7_1—Cu1_1—O4_1—C6_1 | 111.7 (5) | O6_4—Cu4_4—O1_4—C1_4 | 115.9 (5) |
O6_1—Cu1_1—O4_1—C6_1 | −70.1 (5) | O7_4—Cu4_4—O1_4—C1_4 | −63.9 (5) |
O5_1—Cu1_1—O4_1—C6_1 | −158.3 (6) | O5_4—Cu4_4—O1_4—C1_4 | −152.2 (5) |
O2_1—Cu1_1—O4_1—C6_1 | 37.0 (6) | O2_4—Cu4_4—O1_4—C1_4 | 17.7 (5) |
O3_1—Cu1_1—O4_1—C6_1 | 14.0 (5) | O3_4—Cu4_4—O1_4—C1_4 | 40.8 (6) |
O1_1—Cu1_1—O4_1—C6_1 | −159.4 (5) | O4_4—Cu4_4—O1_4—C1_4 | −154.5 (5) |
O7_1—Cu1_1—O5_1—C9_1 | −93.6 (5) | O6_4—Cu4_4—O1_4—C10_4 | −116.8 (5) |
O6_1—Cu1_1—O5_1—C9_1 | 85.9 (5) | O7_4—Cu4_4—O1_4—C10_4 | 63.3 (5) |
O2_1—Cu1_1—O5_1—C9_1 | −16.4 (7) | O5_4—Cu4_4—O1_4—C10_4 | −24.9 (4) |
O3_1—Cu1_1—O5_1—C9_1 | 166.1 (5) | O2_4—Cu4_4—O1_4—C10_4 | 145.0 (5) |
O4_1—Cu1_1—O5_1—C9_1 | 178.8 (6) | O3_4—Cu4_4—O1_4—C10_4 | 168.0 (4) |
O1_1—Cu1_1—O5_1—C9_1 | −1.9 (5) | O4_4—Cu4_4—O1_4—C10_4 | −27.2 (6) |
O7_1—Cu1_1—O5_1—C8_1 | 93.1 (6) | O6_4—Cu4_4—O2_4—C3_4 | 65.5 (5) |
O6_1—Cu1_1—O5_1—C8_1 | −87.4 (5) | O7_4—Cu4_4—O2_4—C3_4 | −115.7 (5) |
O2_1—Cu1_1—O5_1—C8_1 | 170.3 (4) | O5_4—Cu4_4—O2_4—C3_4 | 165.8 (4) |
O3_1—Cu1_1—O5_1—C8_1 | −7.2 (7) | O3_4—Cu4_4—O2_4—C3_4 | −16.1 (4) |
O4_1—Cu1_1—O5_1—C8_1 | 5.5 (5) | O1_4—Cu4_4—O2_4—C3_4 | 149.6 (5) |
O1_1—Cu1_1—O5_1—C8_1 | −175.3 (6) | O4_4—Cu4_4—O2_4—C3_4 | −38.0 (6) |
C10_1—O1_1—C1_1—C2_1 | −167.5 (6) | O6_4—Cu4_4—O2_4—C2_4 | −69.0 (5) |
Cu1_1—O1_1—C1_1—C2_1 | −46.2 (7) | O7_4—Cu4_4—O2_4—C2_4 | 109.7 (5) |
C3_1—O2_1—C2_1—C1_1 | −178.5 (7) | O5_4—Cu4_4—O2_4—C2_4 | 31.3 (6) |
Cu1_1—O2_1—C2_1—C1_1 | −45.4 (8) | O3_4—Cu4_4—O2_4—C2_4 | −150.6 (5) |
O1_1—C1_1—C2_1—O2_1 | 60.2 (8) | O1_4—Cu4_4—O2_4—C2_4 | 15.0 (5) |
C2_1—O2_1—C3_1—C4_1 | −179.8 (7) | O4_4—Cu4_4—O2_4—C2_4 | −172.6 (5) |
Cu1_1—O2_1—C3_1—C4_1 | 47.0 (7) | O6_4—Cu4_4—O3_4—C5_4 | 111.5 (5) |
C5_1—O3_1—C4_1—C3_1 | 173.9 (7) | O7_4—Cu4_4—O3_4—C5_4 | −69.4 (5) |
Cu1_1—O3_1—C4_1—C3_1 | 44.5 (7) | O5_4—Cu4_4—O3_4—C5_4 | 28.5 (7) |
O2_1—C3_1—C4_1—O3_1 | −58.8 (8) | O2_4—Cu4_4—O3_4—C5_4 | −149.6 (5) |
C4_1—O3_1—C5_1—C6_1 | −178.5 (6) | O1_4—Cu4_4—O3_4—C5_4 | −172.6 (5) |
Cu1_1—O3_1—C5_1—C6_1 | −48.6 (8) | O4_4—Cu4_4—O3_4—C5_4 | 16.8 (5) |
C7_1—O4_1—C6_1—C5_1 | −167.0 (7) | O6_4—Cu4_4—O3_4—C4_4 | −115.5 (5) |
Cu1_1—O4_1—C6_1—C5_1 | −43.6 (7) | O7_4—Cu4_4—O3_4—C4_4 | 63.6 (5) |
O3_1—C5_1—C6_1—O4_1 | 61.0 (8) | O5_4—Cu4_4—O3_4—C4_4 | 161.5 (4) |
C6_1—O4_1—C7_1—C8_1 | 176.3 (6) | O2_4—Cu4_4—O3_4—C4_4 | −16.5 (4) |
Cu1_1—O4_1—C7_1—C8_1 | 51.9 (7) | O1_4—Cu4_4—O3_4—C4_4 | −39.6 (6) |
C9_1—O5_1—C8_1—C7_1 | −153.4 (7) | O4_4—Cu4_4—O3_4—C4_4 | 149.8 (5) |
Cu1_1—O5_1—C8_1—C7_1 | 20.1 (8) | O6_4—Cu4_4—O4_4—C6_4 | −67.5 (5) |
O4_1—C7_1—C8_1—O5_1 | −47.2 (9) | O7_4—Cu4_4—O4_4—C6_4 | 113.2 (5) |
C8_1—O5_1—C9_1—C10_1 | −156.3 (6) | O5_4—Cu4_4—O4_4—C6_4 | −157.3 (5) |
Cu1_1—O5_1—C9_1—C10_1 | 30.2 (8) | O2_4—Cu4_4—O4_4—C6_4 | 37.3 (6) |
C1_1—O1_1—C10_1—C9_1 | 175.5 (6) | O3_4—Cu4_4—O4_4—C6_4 | 15.4 (5) |
Cu1_1—O1_1—C10_1—C9_1 | 53.0 (6) | O1_4—Cu4_4—O4_4—C6_4 | −155.0 (5) |
O5_1—C9_1—C10_1—O1_1 | −53.9 (8) | O6_4—Cu4_4—O4_4—C7_4 | 60.4 (5) |
O7_2—Cu2_2—O1_2—C10_2 | −60.0 (5) | O7_4—Cu4_4—O4_4—C7_4 | −118.9 (5) |
O6_2—Cu2_2—O1_2—C10_2 | 118.0 (5) | O5_4—Cu4_4—O4_4—C7_4 | −29.4 (5) |
O5_2—Cu2_2—O1_2—C10_2 | 27.8 (5) | O2_4—Cu4_4—O4_4—C7_4 | 165.3 (4) |
O2_2—Cu2_2—O1_2—C10_2 | −143.0 (5) | O3_4—Cu4_4—O4_4—C7_4 | 143.3 (5) |
O3_2—Cu2_2—O1_2—C10_2 | −165.8 (4) | O1_4—Cu4_4—O4_4—C7_4 | −27.1 (6) |
O4_2—Cu2_2—O1_2—C10_2 | 28.4 (6) | O6_4—Cu4_4—O5_4—C8_4 | −89.2 (5) |
O7_2—Cu2_2—O1_2—C1_2 | 64.0 (5) | O7_4—Cu4_4—O5_4—C8_4 | 92.2 (5) |
O6_2—Cu2_2—O1_2—C1_2 | −118.0 (5) | O2_4—Cu4_4—O5_4—C8_4 | 168.6 (5) |
O5_2—Cu2_2—O1_2—C1_2 | 151.8 (5) | O3_4—Cu4_4—O5_4—C8_4 | −8.4 (7) |
O2_2—Cu2_2—O1_2—C1_2 | −19.0 (4) | O1_4—Cu4_4—O5_4—C8_4 | −175.1 (5) |
O3_2—Cu2_2—O1_2—C1_2 | −41.8 (6) | O4_4—Cu4_4—O5_4—C8_4 | 3.5 (5) |
O4_2—Cu2_2—O1_2—C1_2 | 152.4 (5) | O6_4—Cu4_4—O5_4—C9_4 | 82.2 (5) |
O7_2—Cu2_2—O2_2—C2_2 | −109.8 (5) | O7_4—Cu4_4—O5_4—C9_4 | −96.5 (5) |
O6_2—Cu2_2—O2_2—C2_2 | 69.9 (5) | O2_4—Cu4_4—O5_4—C9_4 | −20.1 (7) |
O5_2—Cu2_2—O2_2—C2_2 | −29.8 (7) | O3_4—Cu4_4—O5_4—C9_4 | 163.0 (5) |
O3_2—Cu2_2—O2_2—C2_2 | 150.9 (5) | O1_4—Cu4_4—O5_4—C9_4 | −3.8 (5) |
O4_2—Cu2_2—O2_2—C2_2 | 173.7 (5) | O4_4—Cu4_4—O5_4—C9_4 | 174.8 (6) |
O1_2—Cu2_2—O2_2—C2_2 | −15.2 (5) | C10_4—O1_4—C1_4—C2_4 | −168.6 (6) |
O7_2—Cu2_2—O2_2—C3_2 | 116.9 (5) | Cu4_4—O1_4—C1_4—C2_4 | −45.7 (7) |
O6_2—Cu2_2—O2_2—C3_2 | −63.4 (5) | C3_4—O2_4—C2_4—C1_4 | −177.4 (6) |
O5_2—Cu2_2—O2_2—C3_2 | −163.1 (4) | Cu4_4—O2_4—C2_4—C1_4 | −43.7 (8) |
O3_2—Cu2_2—O2_2—C3_2 | 17.6 (4) | O1_4—C1_4—C2_4—O2_4 | 59.8 (8) |
O4_2—Cu2_2—O2_2—C3_2 | 40.4 (6) | C2_4—O2_4—C3_4—C4_4 | 177.0 (6) |
O1_2—Cu2_2—O2_2—C3_2 | −148.5 (5) | Cu4_4—O2_4—C3_4—C4_4 | 43.5 (7) |
O7_2—Cu2_2—O3_2—C4_2 | −65.7 (5) | C5_4—O3_4—C4_4—C3_4 | 175.0 (7) |
O6_2—Cu2_2—O3_2—C4_2 | 116.0 (5) | Cu4_4—O3_4—C4_4—C3_4 | 44.1 (7) |
O5_2—Cu2_2—O3_2—C4_2 | −163.4 (4) | O2_4—C3_4—C4_4—O3_4 | −57.0 (8) |
O2_2—Cu2_2—O3_2—C4_2 | 15.9 (4) | C4_4—O3_4—C5_4—C6_4 | −177.4 (6) |
O4_2—Cu2_2—O3_2—C4_2 | −150.4 (5) | Cu4_4—O3_4—C5_4—C6_4 | −46.1 (8) |
O1_2—Cu2_2—O3_2—C4_2 | 38.6 (6) | C7_4—O4_4—C6_4—C5_4 | −165.2 (7) |
O7_2—Cu2_2—O3_2—C5_2 | 65.4 (5) | Cu4_4—O4_4—C6_4—C5_4 | −43.8 (7) |
O6_2—Cu2_2—O3_2—C5_2 | −112.8 (5) | O3_4—C5_4—C6_4—O4_4 | 60.9 (9) |
O5_2—Cu2_2—O3_2—C5_2 | −32.2 (7) | C6_4—O4_4—C7_4—C8_4 | 174.1 (6) |
O2_2—Cu2_2—O3_2—C5_2 | 147.0 (5) | Cu4_4—O4_4—C7_4—C8_4 | 51.2 (7) |
O4_2—Cu2_2—O3_2—C5_2 | −19.3 (5) | C9_4—O5_4—C8_4—C7_4 | −149.5 (7) |
O1_2—Cu2_2—O3_2—C5_2 | 169.7 (5) | Cu4_4—O5_4—C8_4—C7_4 | 21.9 (8) |
O7_2—Cu2_2—O4_2—C7_2 | 120.0 (5) | O4_4—C7_4—C8_4—O5_4 | −49.1 (9) |
O6_2—Cu2_2—O4_2—C7_2 | −58.6 (5) | C8_4—O5_4—C9_4—C10_4 | −157.8 (6) |
O5_2—Cu2_2—O4_2—C7_2 | 30.3 (5) | Cu4_4—O5_4—C9_4—C10_4 | 30.6 (8) |
O2_2—Cu2_2—O4_2—C7_2 | −164.3 (5) | C1_4—O1_4—C10_4—C9_4 | 172.2 (6) |
O3_2—Cu2_2—O4_2—C7_2 | −141.6 (5) | Cu4_4—O1_4—C10_4—C9_4 | 48.4 (7) |
O1_2—Cu2_2—O4_2—C7_2 | 29.7 (6) | O5_4—C9_4—C10_4—O1_4 | −52.0 (8) |
O7_2—Cu2_2—O4_2—C6_2 | −112.4 (5) | O6_5—Cu5_5—O1_5—C10_5 | 116.9 (5) |
O6_2—Cu2_2—O4_2—C6_2 | 69.0 (5) | O7_5—Cu5_5—O1_5—C10_5 | −61.9 (5) |
O5_2—Cu2_2—O4_2—C6_2 | 157.9 (5) | O5_5—Cu5_5—O1_5—C10_5 | 27.0 (5) |
O2_2—Cu2_2—O4_2—C6_2 | −36.7 (6) | O2_5—Cu5_5—O1_5—C10_5 | −143.5 (5) |
O3_2—Cu2_2—O4_2—C6_2 | −14.0 (5) | O3_5—Cu5_5—O1_5—C10_5 | −165.0 (4) |
O1_2—Cu2_2—O4_2—C6_2 | 157.3 (5) | O4_5—Cu5_5—O1_5—C10_5 | 25.7 (6) |
O7_2—Cu2_2—O5_2—C9_2 | 96.5 (6) | O6_5—Cu5_5—O1_5—C1_5 | −117.5 (5) |
O6_2—Cu2_2—O5_2—C9_2 | −84.4 (6) | O7_5—Cu5_5—O1_5—C1_5 | 63.7 (5) |
O2_2—Cu2_2—O5_2—C9_2 | 18.0 (7) | O5_5—Cu5_5—O1_5—C1_5 | 152.6 (5) |
O3_2—Cu2_2—O5_2—C9_2 | −163.2 (5) | O2_5—Cu5_5—O1_5—C1_5 | −17.9 (5) |
O4_2—Cu2_2—O5_2—C9_2 | −176.3 (6) | O3_5—Cu5_5—O1_5—C1_5 | −39.4 (6) |
O1_2—Cu2_2—O5_2—C9_2 | 3.3 (5) | O4_5—Cu5_5—O1_5—C1_5 | 151.4 (5) |
O7_2—Cu2_2—O5_2—C8_2 | −92.0 (6) | O6_5—Cu5_5—O2_5—C2_5 | 69.5 (6) |
O6_2—Cu2_2—O5_2—C8_2 | 87.1 (5) | O7_5—Cu5_5—O2_5—C2_5 | −109.0 (6) |
O2_2—Cu2_2—O5_2—C8_2 | −170.4 (5) | O5_5—Cu5_5—O2_5—C2_5 | −30.5 (7) |
O3_2—Cu2_2—O5_2—C8_2 | 8.4 (7) | O3_5—Cu5_5—O2_5—C2_5 | 151.3 (6) |
O4_2—Cu2_2—O5_2—C8_2 | −4.8 (5) | O1_5—Cu5_5—O2_5—C2_5 | −15.5 (5) |
O1_2—Cu2_2—O5_2—C8_2 | 174.8 (6) | O4_5—Cu5_5—O2_5—C2_5 | 175.4 (5) |
C10_2—O1_2—C1_2—C2_2 | 169.8 (6) | O6_5—Cu5_5—O2_5—C3_5 | −65.4 (5) |
Cu2_2—O1_2—C1_2—C2_2 | 47.6 (7) | O7_5—Cu5_5—O2_5—C3_5 | 116.1 (5) |
C3_2—O2_2—C2_2—C1_2 | 178.2 (6) | O5_5—Cu5_5—O2_5—C3_5 | −165.4 (4) |
Cu2_2—O2_2—C2_2—C1_2 | 44.8 (8) | O3_5—Cu5_5—O2_5—C3_5 | 16.4 (4) |
O1_2—C1_2—C2_2—O2_2 | −59.9 (8) | O1_5—Cu5_5—O2_5—C3_5 | −150.4 (5) |
C2_2—O2_2—C3_2—C4_2 | 179.6 (7) | O4_5—Cu5_5—O2_5—C3_5 | 40.5 (6) |
Cu2_2—O2_2—C3_2—C4_2 | −46.1 (7) | O6_5—Cu5_5—O3_5—C5_5 | −113.4 (5) |
C5_2—O3_2—C4_2—C3_2 | −174.0 (7) | O7_5—Cu5_5—O3_5—C5_5 | 66.3 (5) |
Cu2_2—O3_2—C4_2—C3_2 | −44.1 (7) | O5_5—Cu5_5—O3_5—C5_5 | −32.1 (7) |
O2_2—C3_2—C4_2—O3_2 | 57.6 (8) | O2_5—Cu5_5—O3_5—C5_5 | 146.0 (5) |
C4_2—O3_2—C5_2—C6_2 | 179.1 (6) | O1_5—Cu5_5—O3_5—C5_5 | 167.5 (5) |
Cu2_2—O3_2—C5_2—C6_2 | 48.5 (8) | O4_5—Cu5_5—O3_5—C5_5 | −19.3 (5) |
C7_2—O4_2—C6_2—C5_2 | 168.3 (7) | O6_5—Cu5_5—O3_5—C4_5 | 116.5 (5) |
Cu2_2—O4_2—C6_2—C5_2 | 44.4 (7) | O7_5—Cu5_5—O3_5—C4_5 | −63.8 (5) |
O3_2—C5_2—C6_2—O4_2 | −61.9 (9) | O5_5—Cu5_5—O3_5—C4_5 | −162.2 (4) |
C6_2—O4_2—C7_2—C8_2 | −174.9 (6) | O2_5—Cu5_5—O3_5—C4_5 | 16.0 (4) |
Cu2_2—O4_2—C7_2—C8_2 | −50.9 (7) | O1_5—Cu5_5—O3_5—C4_5 | 37.4 (6) |
C9_2—O5_2—C8_2—C7_2 | 151.8 (7) | O4_5—Cu5_5—O3_5—C4_5 | −149.3 (5) |
Cu2_2—O5_2—C8_2—C7_2 | −20.0 (8) | O6_5—Cu5_5—O4_5—C6_5 | 69.9 (5) |
O4_2—C7_2—C8_2—O5_2 | 45.9 (8) | O7_5—Cu5_5—O4_5—C6_5 | −111.8 (5) |
C8_2—O5_2—C9_2—C10_2 | 156.6 (6) | O5_5—Cu5_5—O4_5—C6_5 | 158.2 (6) |
Cu2_2—O5_2—C9_2—C10_2 | −31.4 (8) | O2_5—Cu5_5—O4_5—C6_5 | −37.9 (7) |
C1_2—O1_2—C10_2—C9_2 | −174.2 (6) | O3_5—Cu5_5—O4_5—C6_5 | −13.9 (5) |
Cu2_2—O1_2—C10_2—C9_2 | −51.9 (7) | O1_5—Cu5_5—O4_5—C6_5 | 159.4 (5) |
O5_2—C9_2—C10_2—O1_2 | 53.3 (8) | O6_5—Cu5_5—O4_5—C7_5 | −56.7 (5) |
O6_3—Cu3_3—O1_3—C1_3 | 119.1 (5) | O7_5—Cu5_5—O4_5—C7_5 | 121.6 (5) |
O7_3—Cu3_3—O1_3—C1_3 | −63.5 (5) | O5_5—Cu5_5—O4_5—C7_5 | 31.6 (5) |
O5_3—Cu3_3—O1_3—C1_3 | −151.5 (5) | O2_5—Cu5_5—O4_5—C7_5 | −164.5 (4) |
O2_3—Cu3_3—O1_3—C1_3 | 18.7 (5) | O3_5—Cu5_5—O4_5—C7_5 | −140.5 (5) |
O3_3—Cu3_3—O1_3—C1_3 | 41.0 (6) | O1_5—Cu5_5—O4_5—C7_5 | 32.9 (6) |
O4_3—Cu3_3—O1_3—C1_3 | −152.9 (5) | O6_5—Cu5_5—O5_5—C9_5 | −84.0 (5) |
O6_3—Cu3_3—O1_3—C10_3 | −115.2 (5) | O7_5—Cu5_5—O5_5—C9_5 | 95.3 (5) |
O7_3—Cu3_3—O1_3—C10_3 | 62.2 (5) | O2_5—Cu5_5—O5_5—C9_5 | 19.1 (7) |
O5_3—Cu3_3—O1_3—C10_3 | −25.7 (4) | O3_5—Cu5_5—O5_5—C9_5 | −163.9 (5) |
O2_3—Cu3_3—O1_3—C10_3 | 144.4 (5) | O1_5—Cu5_5—O5_5—C9_5 | 4.0 (5) |
O3_3—Cu3_3—O1_3—C10_3 | 166.8 (4) | O4_5—Cu5_5—O5_5—C9_5 | −176.8 (6) |
O4_3—Cu3_3—O1_3—C10_3 | −27.2 (6) | O6_5—Cu5_5—O5_5—C8_5 | 87.2 (6) |
O6_3—Cu3_3—O2_3—C3_3 | 63.6 (5) | O7_5—Cu5_5—O5_5—C8_5 | −93.5 (6) |
O7_3—Cu3_3—O2_3—C3_3 | −116.8 (5) | O2_5—Cu5_5—O5_5—C8_5 | −169.7 (5) |
O5_3—Cu3_3—O2_3—C3_3 | 164.6 (4) | O3_5—Cu5_5—O5_5—C8_5 | 7.3 (7) |
O3_3—Cu3_3—O2_3—C3_3 | −17.5 (4) | O1_5—Cu5_5—O5_5—C8_5 | 175.2 (6) |
O4_3—Cu3_3—O2_3—C3_3 | −40.0 (6) | O4_5—Cu5_5—O5_5—C8_5 | −5.6 (5) |
O1_3—Cu3_3—O2_3—C3_3 | 148.4 (5) | C10_5—O1_5—C1_5—C2_5 | 169.5 (6) |
O6_3—Cu3_3—O2_3—C2_3 | −71.1 (5) | Cu5_5—O1_5—C1_5—C2_5 | 46.7 (7) |
O7_3—Cu3_3—O2_3—C2_3 | 108.5 (5) | C3_5—O2_5—C2_5—C1_5 | 178.6 (6) |
O5_3—Cu3_3—O2_3—C2_3 | 29.9 (6) | Cu5_5—O2_5—C2_5—C1_5 | 44.3 (8) |
O3_3—Cu3_3—O2_3—C2_3 | −152.2 (5) | O1_5—C1_5—C2_5—O2_5 | −59.5 (8) |
O4_3—Cu3_3—O2_3—C2_3 | −174.7 (5) | C2_5—O2_5—C3_5—C4_5 | 179.8 (7) |
O1_3—Cu3_3—O2_3—C2_3 | 13.7 (5) | Cu5_5—O2_5—C3_5—C4_5 | −44.9 (7) |
O6_3—Cu3_3—O3_3—C5_3 | 111.3 (5) | C5_5—O3_5—C4_5—C3_5 | −171.7 (7) |
O7_3—Cu3_3—O3_3—C5_3 | −66.4 (5) | Cu5_5—O3_5—C4_5—C3_5 | −43.2 (7) |
O5_3—Cu3_3—O3_3—C5_3 | 30.8 (7) | O2_5—C3_5—C4_5—O3_5 | 56.3 (8) |
O2_3—Cu3_3—O3_3—C5_3 | −147.1 (5) | C4_5—O3_5—C5_5—C6_5 | 179.7 (6) |
O4_3—Cu3_3—O3_3—C5_3 | 19.1 (5) | Cu5_5—O3_5—C5_5—C6_5 | 49.6 (8) |
O1_3—Cu3_3—O3_3—C5_3 | −169.6 (5) | C7_5—O4_5—C6_5—C5_5 | 166.6 (7) |
O6_3—Cu3_3—O3_3—C4_3 | −116.9 (5) | Cu5_5—O4_5—C6_5—C5_5 | 43.4 (7) |
O7_3—Cu3_3—O3_3—C4_3 | 65.4 (5) | O3_5—C5_5—C6_5—O4_5 | −62.0 (9) |
O5_3—Cu3_3—O3_3—C4_3 | 162.6 (4) | C6_5—O4_5—C7_5—C8_5 | −175.6 (6) |
O2_3—Cu3_3—O3_3—C4_3 | −15.3 (4) | Cu5_5—O4_5—C7_5—C8_5 | −51.4 (7) |
O4_3—Cu3_3—O3_3—C4_3 | 150.9 (5) | C9_5—O5_5—C8_5—C7_5 | 151.7 (7) |
O1_3—Cu3_3—O3_3—C4_3 | −37.7 (6) | Cu5_5—O5_5—C8_5—C7_5 | −19.8 (8) |
O6_3—Cu3_3—O4_3—C6_3 | −69.7 (5) | O4_5—C7_5—C8_5—O5_5 | 46.3 (8) |
O7_3—Cu3_3—O4_3—C6_3 | 112.1 (5) | C8_5—O5_5—C9_5—C10_5 | 156.1 (6) |
O5_3—Cu3_3—O4_3—C6_3 | −158.3 (6) | Cu5_5—O5_5—C9_5—C10_5 | −32.2 (8) |
O2_3—Cu3_3—O4_3—C6_3 | 36.7 (7) | C1_5—O1_5—C10_5—C9_5 | −173.9 (6) |
O3_3—Cu3_3—O4_3—C6_3 | 14.4 (5) | Cu5_5—O1_5—C10_5—C9_5 | −51.0 (7) |
O1_3—Cu3_3—O4_3—C6_3 | −156.8 (5) | O5_5—C9_5—C10_5—O1_5 | 53.4 (8) |
O6_3—Cu3_3—O4_3—C7_3 | 58.1 (5) |
(C10H24O7Cu2+)·2(NO3−) | F(000) = 4620 |
Mr = 443.85 | Dx = 1.700 Mg m−3 |
Monoclinic, P21/n | Mo Kα radiation, λ = 0.71073 Å |
a = 14.659 (3) Å | Cell parameters from 27941 reflections |
b = 14.029 (3) Å | θ = 1.0–25.4° |
c = 42.475 (9) Å | µ = 1.33 mm−1 |
β = 96.85 (3)° | T = 88 K |
V = 8673 (3) Å3 | Block, colourless |
Z = 20 | 0.50 × 0.30 × 0.10 mm |
Nonius KappaCCD diffractometer | 15865 independent reflections |
Radiation source: fine-focus sealed tube | 6966 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.041 |
Detector resolution: 18 pixels mm-1 | θmax = 25.4°, θmin = 1.4° |
ω scans at fixed χ = 55° | h = −17→17 |
Absorption correction: multi-scan SCALEPACK (Otwinowski & Minor, 1997) | k = 0→16 |
Tmin = 0.556, Tmax = 0.878 | l = −51→51 |
31464 measured reflections |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.043 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.116 | H 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 parameters | Δρmax = 0.50 e Å−3 |
30 restraints | Δρmin = −0.47 e Å−3 |
(C10H24O7Cu2+)·2(NO3−) | V = 8673 (3) Å3 |
Mr = 443.85 | Z = 20 |
Monoclinic, P21/n | Mo Kα radiation |
a = 14.659 (3) Å | µ = 1.33 mm−1 |
b = 14.029 (3) Å | T = 88 K |
c = 42.475 (9) Å | 0.50 × 0.30 × 0.10 mm |
β = 96.85 (3)° |
Nonius KappaCCD diffractometer | 15865 independent reflections |
Absorption correction: multi-scan SCALEPACK (Otwinowski & Minor, 1997) | 6966 reflections with I > 2σ(I) |
Tmin = 0.556, Tmax = 0.878 | Rint = 0.041 |
31464 measured reflections |
R[F2 > 2σ(F2)] = 0.043 | 30 restraints |
wR(F2) = 0.116 | H atoms treated by a mixture of independent and constrained refinement |
S = 0.99 | Δρmax = 0.50 e Å−3 |
15865 reflections | Δρmin = −0.47 e Å−3 |
1232 parameters |
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. |
x | y | z | Uiso*/Ueq | ||
Cu1_1 | 0.24298 (3) | 0.49790 (3) | −0.004701 (11) | 0.01310 (16) | |
O1_1 | 0.11415 (16) | 0.46969 (19) | 0.02123 (6) | 0.0155 (7) | |
O2_1 | 0.15590 (18) | 0.39380 (19) | −0.03395 (6) | 0.0164 (7) | |
O3_1 | 0.29806 (17) | 0.48749 (19) | −0.05186 (6) | 0.0178 (7) | |
O4_1 | 0.38777 (17) | 0.56844 (19) | 0.00234 (6) | 0.0196 (7) | |
O5_1 | 0.26370 (17) | 0.56495 (18) | 0.04079 (6) | 0.0170 (7) | |
O6_1 | 0.1867 (2) | 0.6137 (2) | −0.02149 (7) | 0.0200 (8) | |
H6W1_1 | 0.157 (2) | 0.616 (3) | −0.0366 (6) | 0.030* | |
H6W2_1 | 0.174 (3) | 0.648 (3) | −0.0095 (7) | 0.030* | |
O7_1 | 0.2989 (2) | 0.3851 (2) | 0.01355 (8) | 0.0226 (8) | |
H7W1_1 | 0.309 (3) | 0.339 (2) | 0.0053 (9) | 0.034* | |
H7W2_1 | 0.330 (3) | 0.388 (3) | 0.0291 (7) | 0.034* | |
C1_1 | 0.0695 (3) | 0.3831 (3) | 0.00950 (9) | 0.0185 (11) | |
H1A_1 | 0.0074 | 0.3785 | 0.0164 | 0.022* | |
H1B_1 | 0.1057 | 0.3268 | 0.0176 | 0.022* | |
C2_1 | 0.0628 (2) | 0.3872 (3) | −0.02621 (9) | 0.0197 (11) | |
H2A_1 | 0.0326 | 0.3292 | −0.0357 | 0.024* | |
H2B_1 | 0.0268 | 0.4436 | −0.0343 | 0.024* | |
C3_1 | 0.1628 (3) | 0.4013 (3) | −0.06741 (9) | 0.0171 (11) | |
H3A_1 | 0.1309 | 0.4593 | −0.0763 | 0.020* | |
H3B_1 | 0.1349 | 0.3449 | −0.0788 | 0.020* | |
C4_1 | 0.2634 (3) | 0.4067 (3) | −0.07042 (9) | 0.0177 (11) | |
H4A_1 | 0.2948 | 0.3476 | −0.0623 | 0.021* | |
H4B_1 | 0.2735 | 0.4152 | −0.0929 | 0.021* | |
C5_1 | 0.3971 (2) | 0.4974 (3) | −0.04785 (10) | 0.0191 (11) | |
H5A_1 | 0.4201 | 0.5040 | −0.0687 | 0.023* | |
H5B_1 | 0.4261 | 0.4407 | −0.0370 | 0.023* | |
C6_1 | 0.4193 (3) | 0.5854 (3) | −0.02811 (9) | 0.0239 (12) | |
H6A_1 | 0.4863 | 0.5973 | −0.0255 | 0.029* | |
H6B_1 | 0.3878 | 0.6416 | −0.0385 | 0.029* | |
C7_1 | 0.3820 (3) | 0.6533 (3) | 0.02131 (9) | 0.0217 (11) | |
H7A_1 | 0.3416 | 0.7012 | 0.0095 | 0.026* | |
H7B_1 | 0.4437 | 0.6817 | 0.0268 | 0.026* | |
C8_1 | 0.3427 (3) | 0.6229 (3) | 0.05088 (10) | 0.0222 (12) | |
H8A_1 | 0.3887 | 0.5859 | 0.0649 | 0.027* | |
H8B_1 | 0.3247 | 0.6793 | 0.0627 | 0.027* | |
C9_1 | 0.1947 (3) | 0.5598 (3) | 0.06204 (10) | 0.0181 (11) | |
H9A_1 | 0.1523 | 0.6148 | 0.0587 | 0.022* | |
H9B_1 | 0.2236 | 0.5606 | 0.0843 | 0.022* | |
C10_1 | 0.1429 (3) | 0.4672 (3) | 0.05487 (9) | 0.0164 (11) | |
H10A_1 | 0.1832 | 0.4117 | 0.0605 | 0.020* | |
H10B_1 | 0.0890 | 0.4634 | 0.0668 | 0.020* | |
Cu2_2 | 0.25548 (3) | 0.49836 (4) | 0.203514 (12) | 0.01256 (15) | |
O1_2 | 0.38218 (16) | 0.52840 (19) | 0.17685 (6) | 0.0162 (7) | |
O2_2 | 0.33990 (17) | 0.6046 (2) | 0.23206 (6) | 0.0183 (7) | |
O3_2 | 0.20216 (17) | 0.50608 (19) | 0.25126 (6) | 0.0159 (7) | |
O4_2 | 0.11405 (17) | 0.42271 (19) | 0.19814 (6) | 0.0182 (7) | |
O5_2 | 0.23440 (16) | 0.42994 (18) | 0.15816 (6) | 0.0167 (7) | |
O6_2 | 0.3163 (2) | 0.3858 (2) | 0.22050 (7) | 0.0183 (8) | |
H6W1_2 | 0.344 (3) | 0.384 (3) | 0.2356 (6) | 0.027* | |
H6W2_2 | 0.332 (3) | 0.349 (3) | 0.2090 (7) | 0.027* | |
O7_2 | 0.1943 (2) | 0.6076 (2) | 0.18477 (8) | 0.0198 (8) | |
H7W1_2 | 0.167 (3) | 0.605 (3) | 0.1686 (6) | 0.030* | |
H7W2_2 | 0.187 (3) | 0.654 (2) | 0.1926 (8) | 0.030* | |
C1_2 | 0.4231 (3) | 0.6171 (3) | 0.18768 (9) | 0.0207 (11) | |
H1A_2 | 0.3838 | 0.6712 | 0.1794 | 0.025* | |
H1B_2 | 0.4843 | 0.6244 | 0.1803 | 0.025* | |
C2_2 | 0.4319 (3) | 0.6149 (3) | 0.22379 (10) | 0.0210 (11) | |
H2A_2 | 0.4707 | 0.5606 | 0.2321 | 0.025* | |
H2B_2 | 0.4601 | 0.6747 | 0.2327 | 0.025* | |
C3_2 | 0.3355 (3) | 0.5988 (3) | 0.26567 (9) | 0.0185 (11) | |
H3A_2 | 0.3612 | 0.6572 | 0.2764 | 0.022* | |
H3B_2 | 0.3705 | 0.5430 | 0.2748 | 0.022* | |
C4_2 | 0.2348 (3) | 0.5887 (3) | 0.26943 (9) | 0.0181 (11) | |
H4A_2 | 0.2265 | 0.5800 | 0.2920 | 0.022* | |
H4B_2 | 0.2005 | 0.6463 | 0.2614 | 0.022* | |
C5_2 | 0.1040 (2) | 0.4923 (3) | 0.24827 (10) | 0.0216 (11) | |
H5A_2 | 0.0717 | 0.5476 | 0.2376 | 0.026* | |
H5B_2 | 0.0829 | 0.4843 | 0.2694 | 0.026* | |
C6_2 | 0.0855 (3) | 0.4035 (3) | 0.22875 (9) | 0.0218 (11) | |
H6A_2 | 0.1206 | 0.3491 | 0.2389 | 0.026* | |
H6B_2 | 0.0193 | 0.3875 | 0.2266 | 0.026* | |
C7_2 | 0.1208 (3) | 0.3387 (3) | 0.17921 (9) | 0.0201 (11) | |
H7A_2 | 0.0597 | 0.3084 | 0.1744 | 0.024* | |
H7B_2 | 0.1633 | 0.2921 | 0.1907 | 0.024* | |
C8_2 | 0.1567 (3) | 0.3701 (3) | 0.14902 (10) | 0.0196 (12) | |
H8A_2 | 0.1750 | 0.3140 | 0.1371 | 0.023* | |
H8B_2 | 0.1087 | 0.4057 | 0.1354 | 0.023* | |
C9_2 | 0.3024 (3) | 0.4342 (3) | 0.13677 (10) | 0.0170 (11) | |
H9A_2 | 0.2732 | 0.4319 | 0.1145 | 0.020* | |
H9B_2 | 0.3456 | 0.3800 | 0.1404 | 0.020* | |
C10_2 | 0.3524 (3) | 0.5270 (3) | 0.14325 (9) | 0.0175 (10) | |
H10A_2 | 0.4058 | 0.5310 | 0.1311 | 0.021* | |
H10B_2 | 0.3110 | 0.5815 | 0.1372 | 0.021* | |
Cu3_3 | 0.24942 (4) | 0.49693 (5) | 0.397999 (15) | 0.01284 (12) | |
O1_3 | 0.11635 (15) | 0.47735 (18) | 0.42204 (5) | 0.0171 (6) | |
O2_3 | 0.15885 (16) | 0.39658 (18) | 0.36777 (6) | 0.0176 (6) | |
O3_3 | 0.30572 (16) | 0.48526 (19) | 0.35101 (6) | 0.0174 (6) | |
O4_3 | 0.39577 (16) | 0.56171 (18) | 0.40579 (6) | 0.0179 (6) | |
O5_3 | 0.27226 (16) | 0.55954 (18) | 0.44428 (6) | 0.0199 (6) | |
O6_3 | 0.2014 (2) | 0.6171 (2) | 0.38164 (7) | 0.0177 (8) | |
H6W1_3 | 0.165 (2) | 0.606 (3) | 0.3677 (7) | 0.026* | |
H6W2_3 | 0.182 (2) | 0.649 (3) | 0.3933 (7) | 0.026* | |
O7_3 | 0.2987 (2) | 0.3808 (2) | 0.41612 (8) | 0.0206 (8) | |
H7W1_3 | 0.302 (3) | 0.335 (2) | 0.4070 (8) | 0.031* | |
H7W2_3 | 0.331 (3) | 0.379 (3) | 0.4313 (7) | 0.031* | |
C1_3 | 0.0690 (3) | 0.3932 (3) | 0.41029 (9) | 0.0203 (10) | |
H1A_3 | 0.0060 | 0.3923 | 0.4165 | 0.024* | |
H1B_3 | 0.1020 | 0.3357 | 0.4191 | 0.024* | |
C2_3 | 0.0655 (2) | 0.3946 (3) | 0.37455 (9) | 0.0207 (10) | |
H2A_3 | 0.0338 | 0.3371 | 0.3652 | 0.025* | |
H2B_3 | 0.0320 | 0.4517 | 0.3657 | 0.025* | |
C3_3 | 0.1688 (3) | 0.4008 (3) | 0.33434 (9) | 0.0201 (11) | |
H3A_3 | 0.1377 | 0.4580 | 0.3246 | 0.024* | |
H3B_3 | 0.1416 | 0.3435 | 0.3233 | 0.024* | |
C4_3 | 0.2704 (3) | 0.4052 (3) | 0.33215 (10) | 0.0186 (11) | |
H4A_3 | 0.3006 | 0.3456 | 0.3403 | 0.022* | |
H4B_3 | 0.2819 | 0.4138 | 0.3098 | 0.022* | |
C5_3 | 0.4046 (2) | 0.4925 (3) | 0.35508 (9) | 0.0198 (10) | |
H5A_3 | 0.4279 | 0.4999 | 0.3343 | 0.024* | |
H5B_3 | 0.4323 | 0.4345 | 0.3655 | 0.024* | |
C6_3 | 0.4280 (3) | 0.5786 (3) | 0.37542 (9) | 0.0223 (11) | |
H6A_3 | 0.4952 | 0.5891 | 0.3782 | 0.027* | |
H6B_3 | 0.3979 | 0.6359 | 0.3653 | 0.027* | |
C7_3 | 0.3928 (3) | 0.6454 (3) | 0.42520 (9) | 0.0199 (10) | |
H7A_3 | 0.3546 | 0.6954 | 0.4137 | 0.024* | |
H7B_3 | 0.4555 | 0.6710 | 0.4310 | 0.024* | |
C8_3 | 0.3517 (3) | 0.6154 (3) | 0.45445 (10) | 0.0200 (11) | |
H8A_3 | 0.3966 | 0.5774 | 0.4685 | 0.024* | |
H8B_3 | 0.3345 | 0.6721 | 0.4663 | 0.024* | |
C9_3 | 0.1998 (3) | 0.5630 (3) | 0.46393 (9) | 0.0160 (10) | |
H9A_3 | 0.1632 | 0.6220 | 0.4598 | 0.019* | |
H9B_3 | 0.2250 | 0.5618 | 0.4866 | 0.019* | |
C10_3 | 0.1408 (3) | 0.4762 (3) | 0.45567 (9) | 0.0199 (10) | |
H10A_3 | 0.1753 | 0.4174 | 0.4622 | 0.024* | |
H10B_3 | 0.0849 | 0.4784 | 0.4667 | 0.024* | |
Cu4_4 | 0.24693 (4) | 0.49963 (5) | 0.598281 (15) | 0.01318 (12) | |
O1_4 | 0.11960 (16) | 0.46769 (18) | 0.62466 (6) | 0.0176 (6) | |
O2_4 | 0.16389 (17) | 0.38968 (18) | 0.57022 (6) | 0.0176 (6) | |
O3_4 | 0.29688 (16) | 0.49301 (18) | 0.55050 (6) | 0.0184 (6) | |
O4_4 | 0.38525 (16) | 0.58258 (18) | 0.60291 (6) | 0.0207 (7) | |
O5_4 | 0.26749 (16) | 0.56651 (17) | 0.64388 (6) | 0.0190 (6) | |
O6_4 | 0.1819 (2) | 0.6088 (2) | 0.58076 (7) | 0.0202 (8) | |
H6W1_4 | 0.166 (3) | 0.617 (3) | 0.5640 (5) | 0.030* | |
H6W2_4 | 0.167 (3) | 0.647 (2) | 0.5914 (7) | 0.030* | |
O7_4 | 0.3113 (2) | 0.3919 (2) | 0.61659 (7) | 0.0217 (8) | |
H7W1_4 | 0.342 (3) | 0.401 (3) | 0.6318 (6) | 0.033* | |
H7W2_4 | 0.330 (3) | 0.351 (2) | 0.6079 (8) | 0.033* | |
C1_4 | 0.0789 (3) | 0.3794 (3) | 0.61394 (9) | 0.0239 (11) | |
H1A_4 | 0.0171 | 0.3730 | 0.6209 | 0.029* | |
H1B_4 | 0.1173 | 0.3254 | 0.6228 | 0.029* | |
C2_4 | 0.0720 (3) | 0.3792 (3) | 0.57813 (9) | 0.0261 (11) | |
H2A_4 | 0.0449 | 0.3186 | 0.5695 | 0.031* | |
H2B_4 | 0.0330 | 0.4326 | 0.5692 | 0.031* | |
C3_4 | 0.1695 (3) | 0.3950 (3) | 0.53679 (9) | 0.0195 (11) | |
H3A_4 | 0.1327 | 0.4492 | 0.5273 | 0.023* | |
H3B_4 | 0.1462 | 0.3355 | 0.5262 | 0.023* | |
C4_4 | 0.2695 (3) | 0.4088 (3) | 0.53322 (10) | 0.0179 (11) | |
H4A_4 | 0.3060 | 0.3535 | 0.5420 | 0.021* | |
H4B_4 | 0.2782 | 0.4164 | 0.5106 | 0.021* | |
C5_4 | 0.3931 (2) | 0.5154 (3) | 0.55214 (10) | 0.0233 (11) | |
H5A_4 | 0.4104 | 0.5262 | 0.5306 | 0.028* | |
H5B_4 | 0.4305 | 0.4622 | 0.5620 | 0.028* | |
C6_4 | 0.4093 (3) | 0.6040 (3) | 0.57179 (9) | 0.0249 (11) | |
H6A_4 | 0.4746 | 0.6234 | 0.5731 | 0.030* | |
H6B_4 | 0.3708 | 0.6569 | 0.5622 | 0.030* | |
C7_4 | 0.3758 (3) | 0.6649 (3) | 0.62231 (9) | 0.0229 (10) | |
H7A_4 | 0.3306 | 0.7098 | 0.6113 | 0.028* | |
H7B_4 | 0.4355 | 0.6981 | 0.6268 | 0.028* | |
C8_4 | 0.3434 (3) | 0.6304 (3) | 0.65272 (10) | 0.0215 (11) | |
H8A_4 | 0.3936 | 0.5967 | 0.6659 | 0.026* | |
H8B_4 | 0.3233 | 0.6849 | 0.6650 | 0.026* | |
C9_4 | 0.1973 (3) | 0.5632 (3) | 0.66458 (9) | 0.0154 (10) | |
H9A_4 | 0.1547 | 0.6178 | 0.6603 | 0.018* | |
H9B_4 | 0.2250 | 0.5663 | 0.6870 | 0.018* | |
C10_4 | 0.1466 (3) | 0.4707 (3) | 0.65821 (8) | 0.0185 (10) | |
H10A_4 | 0.1870 | 0.4161 | 0.6650 | 0.022* | |
H10B_4 | 0.0920 | 0.4683 | 0.6698 | 0.022* | |
Cu5_5 | 0.25348 (3) | 0.50218 (4) | 0.803811 (12) | 0.01278 (15) | |
O1_5 | 0.38550 (16) | 0.52695 (19) | 0.77939 (6) | 0.0173 (7) | |
O2_5 | 0.34123 (17) | 0.60546 (19) | 0.83401 (6) | 0.0177 (7) | |
O3_5 | 0.19581 (17) | 0.51258 (19) | 0.85016 (6) | 0.0165 (7) | |
O4_5 | 0.10693 (16) | 0.43562 (19) | 0.79584 (6) | 0.0179 (7) | |
O5_5 | 0.23341 (16) | 0.43698 (18) | 0.75804 (6) | 0.0168 (7) | |
O6_5 | 0.3049 (2) | 0.3840 (2) | 0.82023 (7) | 0.0178 (8) | |
H6W1_5 | 0.337 (2) | 0.379 (3) | 0.8355 (6) | 0.027* | |
H6W2_5 | 0.314 (3) | 0.342 (2) | 0.8097 (8) | 0.027* | |
O7_5 | 0.2017 (2) | 0.6168 (2) | 0.78568 (7) | 0.0170 (8) | |
H7W1_5 | 0.169 (2) | 0.612 (3) | 0.7707 (7) | 0.026* | |
H7W2_5 | 0.190 (3) | 0.659 (2) | 0.7948 (8) | 0.026* | |
C1_5 | 0.4308 (3) | 0.6126 (3) | 0.79130 (9) | 0.0201 (11) | |
H1A_5 | 0.3964 | 0.6693 | 0.7826 | 0.024* | |
H1B_5 | 0.4938 | 0.6155 | 0.7851 | 0.024* | |
C2_5 | 0.4341 (3) | 0.6102 (3) | 0.82694 (9) | 0.0188 (10) | |
H2A_5 | 0.4690 | 0.5538 | 0.8357 | 0.023* | |
H2B_5 | 0.4645 | 0.6683 | 0.8364 | 0.023* | |
C3_5 | 0.3314 (3) | 0.5985 (3) | 0.86721 (9) | 0.0167 (11) | |
H3A_5 | 0.3583 | 0.6550 | 0.8788 | 0.020* | |
H3B_5 | 0.3626 | 0.5406 | 0.8765 | 0.020* | |
C4_5 | 0.2303 (3) | 0.5932 (3) | 0.86903 (9) | 0.0166 (11) | |
H4A_5 | 0.2182 | 0.5849 | 0.8913 | 0.020* | |
H4B_5 | 0.1999 | 0.6526 | 0.8607 | 0.020* | |
C5_5 | 0.0968 (2) | 0.5061 (3) | 0.84563 (10) | 0.0216 (11) | |
H5A_5 | 0.0699 | 0.5638 | 0.8348 | 0.026* | |
H5B_5 | 0.0725 | 0.4997 | 0.8663 | 0.026* | |
C6_5 | 0.0737 (3) | 0.4190 (3) | 0.82549 (9) | 0.0199 (11) | |
H6A_5 | 0.1034 | 0.3619 | 0.8358 | 0.024* | |
H6B_5 | 0.0064 | 0.4087 | 0.8224 | 0.024* | |
C7_5 | 0.1111 (3) | 0.3516 (3) | 0.77653 (9) | 0.0178 (11) | |
H7A_5 | 0.0486 | 0.3260 | 0.7704 | 0.021* | |
H7B_5 | 0.1486 | 0.3018 | 0.7884 | 0.021* | |
C8_5 | 0.1543 (3) | 0.3806 (3) | 0.74741 (10) | 0.0189 (11) | |
H8A_5 | 0.1725 | 0.3235 | 0.7360 | 0.023* | |
H8B_5 | 0.1102 | 0.4181 | 0.7329 | 0.023* | |
C9_5 | 0.3058 (3) | 0.4386 (3) | 0.73813 (10) | 0.0182 (11) | |
H9A_5 | 0.2799 | 0.4378 | 0.7155 | 0.022* | |
H9B_5 | 0.3461 | 0.3823 | 0.7424 | 0.022* | |
C10_5 | 0.3590 (3) | 0.5282 (3) | 0.74565 (9) | 0.0206 (11) | |
H10A_5 | 0.4139 | 0.5300 | 0.7342 | 0.025* | |
H10B_5 | 0.3205 | 0.5847 | 0.7395 | 0.025* | |
N1_6 | 0.0825 (3) | 0.6929 (3) | −0.09194 (9) | 0.0163 (9) | |
O8_6 | 0.06454 (19) | 0.6210 (2) | −0.07600 (7) | 0.0221 (8) | |
O9_6 | 0.1535 (2) | 0.7407 (2) | −0.08207 (7) | 0.0225 (8) | |
O10_6 | 0.0339 (2) | 0.7155 (2) | −0.11652 (7) | 0.0245 (8) | |
N2_7 | 0.1056 (3) | 0.6813 (3) | 0.11314 (9) | 0.0184 (10) | |
O8_7 | 0.0908 (2) | 0.6050 (2) | 0.12764 (7) | 0.0224 (8) | |
O9_7 | 0.18371 (18) | 0.7216 (2) | 0.11907 (6) | 0.0199 (8) | |
O10_7 | 0.0459 (2) | 0.7165 (2) | 0.09344 (7) | 0.0250 (8) | |
N3_8 | 0.0880 (3) | 0.6889 (3) | 0.31155 (10) | 0.0176 (10) | |
O8_8 | 0.07759 (19) | 0.6175 (2) | 0.32887 (7) | 0.0183 (8) | |
O9_8 | 0.15162 (19) | 0.7467 (2) | 0.31994 (7) | 0.0211 (8) | |
O10_8 | 0.0363 (2) | 0.7003 (2) | 0.28642 (7) | 0.0246 (8) | |
N4_9 | 0.0921 (3) | 0.6900 (3) | 0.50995 (9) | 0.0173 (10) | |
O8_9 | 0.0702 (2) | 0.6158 (2) | 0.52349 (8) | 0.0347 (9) | |
O9_9 | 0.1690 (2) | 0.7279 (2) | 0.52007 (7) | 0.0261 (8) | |
O10_9 | 0.0435 (2) | 0.7251 (2) | 0.48741 (8) | 0.0280 (9) | |
N5_10 | 0.1017 (3) | 0.6865 (3) | 0.71422 (9) | 0.0180 (10) | |
O8_10 | 0.09463 (19) | 0.6111 (2) | 0.72975 (7) | 0.0203 (8) | |
O9_10 | 0.1714 (2) | 0.7394 (2) | 0.72054 (7) | 0.0256 (8) | |
O10_10 | 0.0416 (2) | 0.7083 (2) | 0.69207 (7) | 0.0265 (9) | |
N6_11 | 0.3940 (3) | 0.3145 (3) | 0.08507 (9) | 0.0157 (9) | |
O8_11 | 0.40149 (19) | 0.3912 (2) | 0.07008 (7) | 0.0207 (8) | |
O9_11 | 0.3238 (2) | 0.2634 (2) | 0.07800 (7) | 0.0224 (8) | |
O10_11 | 0.4535 (2) | 0.2911 (2) | 0.10674 (7) | 0.0242 (8) | |
N7_12 | 0.4143 (3) | 0.3053 (3) | 0.29160 (9) | 0.0197 (10) | |
O8_12 | 0.43429 (19) | 0.3777 (2) | 0.27637 (7) | 0.0241 (8) | |
O9_12 | 0.3437 (2) | 0.2576 (2) | 0.28091 (7) | 0.0270 (9) | |
O10_12 | 0.4613 (2) | 0.2805 (2) | 0.31648 (7) | 0.0253 (8) | |
N8_13 | 0.4056 (2) | 0.3136 (3) | 0.48796 (9) | 0.0147 (9) | |
O8_13 | 0.4129 (2) | 0.3851 (2) | 0.47060 (7) | 0.0217 (8) | |
O9_13 | 0.3407 (2) | 0.2550 (2) | 0.47997 (7) | 0.0228 (8) | |
O10_13 | 0.45942 (19) | 0.2998 (2) | 0.51232 (7) | 0.0237 (8) | |
N9_14 | 0.3976 (3) | 0.3158 (3) | 0.68810 (9) | 0.0185 (10) | |
O8_14 | 0.4153 (2) | 0.3915 (2) | 0.67404 (7) | 0.0196 (8) | |
O9_14 | 0.3208 (2) | 0.2760 (2) | 0.68067 (7) | 0.0220 (8) | |
O10_14 | 0.45407 (19) | 0.2816 (2) | 0.70929 (7) | 0.0231 (8) | |
N10_15 | 0.4164 (3) | 0.3096 (3) | 0.88980 (9) | 0.0160 (10) | |
O8_15 | 0.4274 (2) | 0.3822 (2) | 0.87312 (7) | 0.0220 (8) | |
O9_15 | 0.3535 (2) | 0.2500 (2) | 0.88016 (7) | 0.0228 (8) | |
O10_15 | 0.4653 (2) | 0.2958 (2) | 0.91532 (7) | 0.0244 (8) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cu1_1 | 0.0140 (3) | 0.0129 (4) | 0.0124 (3) | 0.0018 (3) | 0.0014 (2) | 0.0008 (3) |
O1_1 | 0.0172 (15) | 0.0173 (18) | 0.0120 (15) | 0.0008 (14) | 0.0012 (12) | −0.0006 (14) |
O2_1 | 0.0170 (16) | 0.0203 (18) | 0.0121 (17) | 0.0003 (14) | 0.0027 (13) | −0.0012 (14) |
O3_1 | 0.0106 (15) | 0.0228 (19) | 0.0203 (16) | −0.0010 (14) | 0.0025 (13) | −0.0015 (14) |
O4_1 | 0.0197 (16) | 0.0231 (19) | 0.0170 (17) | −0.0019 (14) | 0.0056 (13) | 0.0008 (14) |
O5_1 | 0.0171 (16) | 0.0191 (18) | 0.0154 (16) | −0.0035 (13) | 0.0043 (13) | −0.0009 (13) |
O6_1 | 0.027 (2) | 0.020 (2) | 0.0120 (19) | 0.0032 (16) | −0.0012 (16) | −0.0023 (15) |
O7_1 | 0.029 (2) | 0.020 (2) | 0.0178 (19) | 0.0072 (17) | −0.0034 (15) | −0.0021 (16) |
C1_1 | 0.019 (2) | 0.014 (3) | 0.023 (3) | −0.004 (2) | 0.002 (2) | −0.004 (2) |
C2_1 | 0.008 (2) | 0.027 (3) | 0.024 (3) | −0.006 (2) | 0.000 (2) | −0.006 (2) |
C3_1 | 0.019 (2) | 0.018 (3) | 0.014 (3) | 0.002 (2) | 0.003 (2) | −0.001 (2) |
C4_1 | 0.028 (3) | 0.014 (3) | 0.011 (2) | −0.004 (2) | 0.002 (2) | −0.002 (2) |
C5_1 | 0.014 (2) | 0.028 (3) | 0.016 (2) | −0.004 (2) | 0.0022 (19) | −0.005 (2) |
C6_1 | 0.016 (2) | 0.039 (3) | 0.019 (3) | −0.004 (2) | 0.007 (2) | 0.004 (2) |
C7_1 | 0.025 (3) | 0.019 (3) | 0.021 (3) | 0.001 (2) | 0.002 (2) | −0.003 (2) |
C8_1 | 0.022 (3) | 0.021 (3) | 0.023 (3) | −0.007 (2) | 0.003 (2) | −0.002 (2) |
C9_1 | 0.017 (3) | 0.024 (3) | 0.013 (3) | −0.002 (2) | 0.001 (2) | 0.001 (2) |
C10_1 | 0.018 (2) | 0.018 (3) | 0.014 (2) | −0.005 (2) | 0.006 (2) | 0.001 (2) |
Cu2_2 | 0.0129 (3) | 0.0122 (4) | 0.0128 (3) | 0.0016 (3) | 0.0021 (2) | −0.0004 (2) |
O1_2 | 0.0181 (15) | 0.0177 (18) | 0.0131 (15) | −0.0036 (14) | 0.0024 (12) | −0.0019 (14) |
O2_2 | 0.0164 (16) | 0.0211 (19) | 0.0172 (17) | 0.0006 (14) | 0.0016 (14) | 0.0011 (14) |
O3_2 | 0.0166 (15) | 0.0167 (18) | 0.0149 (15) | −0.0029 (14) | 0.0044 (12) | −0.0047 (13) |
O4_2 | 0.0200 (16) | 0.0195 (18) | 0.0153 (16) | −0.0038 (13) | 0.0030 (13) | −0.0045 (13) |
O5_2 | 0.0149 (15) | 0.0227 (19) | 0.0134 (15) | −0.0052 (13) | 0.0053 (13) | −0.0048 (13) |
O6_2 | 0.0217 (19) | 0.018 (2) | 0.0145 (19) | 0.0059 (16) | 0.0003 (15) | −0.0024 (16) |
O7_2 | 0.0257 (19) | 0.0148 (19) | 0.0184 (19) | 0.0063 (16) | 0.0002 (15) | −0.0020 (15) |
C1_2 | 0.020 (2) | 0.024 (3) | 0.020 (3) | −0.010 (2) | 0.008 (2) | −0.003 (2) |
C2_2 | 0.016 (2) | 0.021 (3) | 0.026 (3) | −0.003 (2) | 0.003 (2) | −0.005 (2) |
C3_2 | 0.024 (3) | 0.023 (3) | 0.008 (2) | 0.000 (2) | −0.002 (2) | −0.007 (2) |
C4_2 | 0.024 (3) | 0.020 (3) | 0.010 (2) | 0.009 (2) | 0.002 (2) | −0.002 (2) |
C5_2 | 0.015 (2) | 0.032 (3) | 0.019 (3) | −0.002 (2) | 0.0068 (19) | −0.003 (2) |
C6_2 | 0.022 (2) | 0.029 (3) | 0.015 (3) | −0.007 (2) | 0.007 (2) | −0.001 (2) |
C7_2 | 0.020 (3) | 0.024 (3) | 0.017 (2) | −0.006 (2) | 0.007 (2) | −0.004 (2) |
C8_2 | 0.018 (2) | 0.020 (3) | 0.020 (3) | −0.004 (2) | −0.001 (2) | −0.006 (2) |
C9_2 | 0.022 (3) | 0.013 (3) | 0.015 (3) | −0.001 (2) | 0.003 (2) | −0.002 (2) |
C10_2 | 0.016 (2) | 0.023 (3) | 0.014 (2) | 0.004 (2) | 0.0022 (19) | 0.006 (2) |
Cu3_3 | 0.0132 (2) | 0.0121 (3) | 0.0131 (2) | 0.0009 (2) | 0.00130 (18) | 0.0004 (2) |
O1_3 | 0.0156 (14) | 0.0213 (17) | 0.0135 (14) | −0.0025 (13) | −0.0013 (12) | −0.0013 (13) |
O2_3 | 0.0150 (15) | 0.0257 (18) | 0.0125 (15) | 0.0004 (13) | 0.0031 (12) | 0.0010 (13) |
O3_3 | 0.0119 (14) | 0.0198 (17) | 0.0209 (15) | −0.0029 (13) | 0.0038 (12) | −0.0041 (13) |
O4_3 | 0.0194 (15) | 0.0181 (17) | 0.0168 (15) | −0.0018 (13) | 0.0047 (12) | −0.0015 (13) |
O5_3 | 0.0185 (15) | 0.0227 (17) | 0.0192 (15) | −0.0059 (13) | 0.0052 (12) | −0.0045 (13) |
O6_3 | 0.0185 (18) | 0.022 (2) | 0.0126 (18) | 0.0017 (16) | 0.0006 (14) | −0.0045 (15) |
O7_3 | 0.0273 (19) | 0.015 (2) | 0.019 (2) | 0.0015 (16) | −0.0036 (15) | 0.0011 (15) |
C1_3 | 0.015 (2) | 0.026 (3) | 0.020 (2) | −0.006 (2) | 0.0012 (19) | −0.001 (2) |
C2_3 | 0.012 (2) | 0.026 (3) | 0.026 (2) | −0.0061 (19) | 0.0063 (19) | −0.005 (2) |
C3_3 | 0.029 (3) | 0.020 (3) | 0.012 (2) | 0.000 (2) | 0.0013 (19) | −0.0051 (19) |
C4_3 | 0.022 (2) | 0.018 (3) | 0.017 (2) | −0.001 (2) | 0.002 (2) | −0.006 (2) |
C5_3 | 0.010 (2) | 0.026 (3) | 0.024 (2) | −0.004 (2) | 0.0000 (18) | 0.001 (2) |
C6_3 | 0.013 (2) | 0.034 (3) | 0.019 (2) | −0.001 (2) | 0.0024 (19) | 0.002 (2) |
C7_3 | 0.022 (2) | 0.021 (3) | 0.016 (2) | 0.003 (2) | 0.002 (2) | −0.0075 (19) |
C8_3 | 0.018 (2) | 0.016 (3) | 0.026 (3) | −0.004 (2) | −0.001 (2) | −0.008 (2) |
C9_3 | 0.018 (2) | 0.019 (3) | 0.011 (2) | −0.002 (2) | 0.0035 (19) | 0.0018 (19) |
C10_3 | 0.014 (2) | 0.031 (3) | 0.015 (2) | −0.001 (2) | 0.0041 (18) | 0.002 (2) |
Cu4_4 | 0.0138 (2) | 0.0126 (3) | 0.0132 (2) | 0.0015 (2) | 0.00189 (18) | −0.00076 (19) |
O1_4 | 0.0208 (15) | 0.0172 (17) | 0.0144 (15) | −0.0045 (13) | 0.0010 (12) | −0.0017 (12) |
O2_4 | 0.0170 (15) | 0.0214 (17) | 0.0149 (15) | −0.0003 (13) | 0.0048 (12) | −0.0021 (13) |
O3_4 | 0.0131 (14) | 0.0210 (18) | 0.0212 (15) | −0.0002 (13) | 0.0026 (12) | −0.0045 (13) |
O4_4 | 0.0200 (15) | 0.0249 (18) | 0.0179 (15) | −0.0033 (13) | 0.0056 (13) | −0.0021 (13) |
O5_4 | 0.0160 (15) | 0.0233 (18) | 0.0182 (15) | −0.0048 (13) | 0.0045 (12) | −0.0058 (12) |
O6_4 | 0.0283 (19) | 0.019 (2) | 0.0135 (18) | 0.0067 (16) | 0.0017 (17) | −0.0004 (15) |
O7_4 | 0.028 (2) | 0.022 (2) | 0.0140 (19) | 0.0117 (17) | −0.0027 (15) | −0.0069 (15) |
C1_4 | 0.022 (2) | 0.024 (3) | 0.026 (3) | −0.011 (2) | 0.008 (2) | −0.011 (2) |
C2_4 | 0.024 (3) | 0.034 (3) | 0.022 (2) | −0.009 (2) | 0.008 (2) | −0.004 (2) |
C3_4 | 0.023 (2) | 0.016 (3) | 0.019 (2) | −0.001 (2) | 0.0015 (19) | −0.0060 (19) |
C4_4 | 0.024 (3) | 0.013 (2) | 0.016 (2) | 0.002 (2) | 0.000 (2) | 0.0002 (18) |
C5_4 | 0.018 (2) | 0.035 (3) | 0.018 (2) | −0.005 (2) | 0.0056 (19) | 0.001 (2) |
C6_4 | 0.020 (2) | 0.037 (3) | 0.019 (3) | −0.010 (2) | 0.008 (2) | −0.002 (2) |
C7_4 | 0.029 (3) | 0.018 (3) | 0.022 (2) | −0.003 (2) | 0.003 (2) | −0.006 (2) |
C8_4 | 0.017 (2) | 0.024 (3) | 0.024 (3) | −0.007 (2) | 0.004 (2) | −0.003 (2) |
C9_4 | 0.016 (2) | 0.020 (3) | 0.011 (2) | 0.005 (2) | 0.0056 (19) | 0.0021 (19) |
C10_4 | 0.027 (2) | 0.017 (3) | 0.012 (2) | 0.000 (2) | 0.0026 (19) | −0.0022 (18) |
Cu5_5 | 0.0134 (3) | 0.0123 (4) | 0.0127 (3) | 0.0016 (3) | 0.0019 (2) | 0.0000 (3) |
O1_5 | 0.0181 (15) | 0.0203 (18) | 0.0135 (15) | −0.0034 (14) | 0.0020 (13) | 0.0001 (14) |
O2_5 | 0.0130 (16) | 0.0219 (19) | 0.0187 (18) | −0.0021 (14) | 0.0043 (14) | −0.0015 (14) |
O3_5 | 0.0149 (16) | 0.0197 (19) | 0.0151 (15) | 0.0025 (14) | 0.0020 (12) | −0.0058 (14) |
O4_5 | 0.0193 (16) | 0.0181 (18) | 0.0162 (16) | −0.0021 (14) | 0.0023 (13) | −0.0027 (14) |
O5_5 | 0.0144 (15) | 0.0200 (18) | 0.0159 (16) | −0.0048 (13) | 0.0022 (13) | −0.0052 (13) |
O6_5 | 0.0232 (19) | 0.012 (2) | 0.0169 (19) | 0.0052 (15) | −0.0016 (15) | −0.0012 (15) |
O7_5 | 0.0230 (19) | 0.015 (2) | 0.0118 (18) | 0.0054 (16) | −0.0019 (14) | −0.0038 (15) |
C1_5 | 0.022 (3) | 0.016 (3) | 0.023 (3) | −0.006 (2) | 0.006 (2) | −0.003 (2) |
C2_5 | 0.019 (2) | 0.020 (3) | 0.018 (2) | 0.002 (2) | 0.003 (2) | −0.001 (2) |
C3_5 | 0.022 (2) | 0.014 (3) | 0.013 (2) | −0.002 (2) | −0.001 (2) | −0.005 (2) |
C4_5 | 0.022 (3) | 0.018 (3) | 0.010 (2) | 0.003 (2) | 0.002 (2) | 0.000 (2) |
C5_5 | 0.018 (2) | 0.030 (3) | 0.019 (2) | 0.001 (2) | 0.0091 (19) | 0.000 (2) |
C6_5 | 0.022 (3) | 0.023 (3) | 0.015 (2) | −0.005 (2) | 0.008 (2) | −0.002 (2) |
C7_5 | 0.018 (3) | 0.015 (3) | 0.021 (3) | −0.006 (2) | 0.002 (2) | 0.000 (2) |
C8_5 | 0.020 (2) | 0.020 (3) | 0.015 (3) | −0.004 (2) | −0.002 (2) | −0.002 (2) |
C9_5 | 0.017 (2) | 0.024 (3) | 0.016 (3) | 0.006 (2) | 0.010 (2) | 0.001 (2) |
C10_5 | 0.025 (3) | 0.021 (3) | 0.015 (2) | 0.000 (2) | 0.002 (2) | 0.002 (2) |
N1_6 | 0.018 (2) | 0.012 (2) | 0.021 (2) | 0.0043 (19) | 0.0091 (19) | 0.000 (2) |
O8_6 | 0.0268 (18) | 0.0174 (19) | 0.0232 (18) | −0.0046 (15) | 0.0073 (15) | 0.0064 (15) |
O9_6 | 0.0269 (18) | 0.0207 (19) | 0.0184 (18) | −0.0114 (15) | −0.0033 (15) | 0.0002 (14) |
O10_6 | 0.0237 (18) | 0.028 (2) | 0.0201 (18) | 0.0029 (15) | −0.0054 (15) | 0.0033 (15) |
N2_7 | 0.022 (2) | 0.023 (3) | 0.011 (2) | 0.005 (2) | 0.0036 (19) | −0.0058 (19) |
O8_7 | 0.0266 (18) | 0.021 (2) | 0.0200 (18) | −0.0022 (16) | 0.0038 (14) | 0.0040 (16) |
O9_7 | 0.0150 (16) | 0.0217 (19) | 0.0219 (17) | −0.0040 (14) | −0.0021 (14) | 0.0004 (14) |
O10_7 | 0.0209 (18) | 0.030 (2) | 0.024 (2) | 0.0068 (16) | −0.0010 (15) | 0.0057 (16) |
N3_8 | 0.018 (2) | 0.012 (3) | 0.023 (3) | 0.0003 (19) | 0.005 (2) | −0.004 (2) |
O8_8 | 0.0215 (17) | 0.0129 (19) | 0.0202 (18) | −0.0052 (15) | 0.0014 (14) | 0.0023 (15) |
O9_8 | 0.0242 (18) | 0.0176 (19) | 0.0205 (18) | −0.0097 (15) | −0.0008 (15) | 0.0039 (14) |
O10_8 | 0.0249 (18) | 0.030 (2) | 0.0163 (18) | −0.0004 (16) | −0.0075 (15) | −0.0004 (15) |
N4_9 | 0.017 (2) | 0.021 (3) | 0.015 (2) | −0.002 (2) | 0.0076 (19) | −0.006 (2) |
O8_9 | 0.042 (2) | 0.019 (2) | 0.048 (2) | −0.0037 (17) | 0.0240 (18) | 0.0094 (18) |
O9_9 | 0.0282 (18) | 0.024 (2) | 0.0228 (19) | −0.0027 (16) | −0.0092 (15) | −0.0040 (15) |
O10_9 | 0.0229 (18) | 0.036 (2) | 0.0232 (18) | 0.0093 (16) | −0.0047 (15) | 0.0030 (16) |
N5_10 | 0.022 (2) | 0.018 (3) | 0.014 (2) | 0.003 (2) | 0.0034 (19) | −0.005 (2) |
O8_10 | 0.0257 (18) | 0.0177 (19) | 0.0164 (17) | −0.0045 (15) | −0.0015 (14) | 0.0031 (15) |
O9_10 | 0.0301 (19) | 0.022 (2) | 0.0239 (19) | −0.0096 (17) | −0.0006 (16) | 0.0034 (16) |
O10_10 | 0.0235 (19) | 0.034 (2) | 0.0199 (19) | 0.0092 (16) | −0.0080 (15) | 0.0000 (16) |
N6_11 | 0.018 (2) | 0.015 (2) | 0.015 (2) | 0.004 (2) | 0.0050 (18) | −0.0030 (18) |
O8_11 | 0.0259 (18) | 0.0153 (18) | 0.0207 (18) | −0.0038 (15) | 0.0022 (14) | 0.0051 (15) |
O9_11 | 0.0277 (18) | 0.0209 (19) | 0.0174 (17) | −0.0111 (15) | −0.0027 (14) | 0.0016 (14) |
O10_11 | 0.0226 (18) | 0.031 (2) | 0.0172 (19) | 0.0094 (16) | −0.0064 (15) | 0.0027 (16) |
N7_12 | 0.023 (2) | 0.014 (3) | 0.023 (3) | 0.000 (2) | 0.006 (2) | −0.002 (2) |
O8_12 | 0.0302 (19) | 0.016 (2) | 0.0276 (19) | −0.0051 (15) | 0.0074 (16) | 0.0019 (16) |
O9_12 | 0.033 (2) | 0.026 (2) | 0.0205 (19) | −0.0107 (17) | −0.0037 (16) | 0.0042 (15) |
O10_12 | 0.0233 (18) | 0.033 (2) | 0.0174 (18) | 0.0074 (15) | −0.0063 (14) | 0.0027 (15) |
N8_13 | 0.015 (2) | 0.017 (3) | 0.013 (2) | 0.0019 (19) | 0.0076 (19) | −0.002 (2) |
O8_13 | 0.0258 (18) | 0.019 (2) | 0.0210 (18) | −0.0030 (15) | 0.0052 (15) | 0.0065 (15) |
O9_13 | 0.0284 (18) | 0.0185 (19) | 0.0199 (19) | −0.0103 (15) | −0.0032 (15) | −0.0003 (15) |
O10_13 | 0.0206 (18) | 0.025 (2) | 0.0228 (18) | 0.0051 (15) | −0.0080 (15) | 0.0043 (15) |
N9_14 | 0.024 (2) | 0.013 (2) | 0.019 (2) | 0.003 (2) | 0.004 (2) | −0.0015 (19) |
O8_14 | 0.0250 (17) | 0.0179 (19) | 0.0147 (17) | −0.0082 (15) | −0.0025 (14) | 0.0028 (14) |
O9_14 | 0.0217 (17) | 0.0210 (19) | 0.0222 (18) | −0.0100 (15) | −0.0025 (14) | 0.0030 (14) |
O10_14 | 0.0191 (17) | 0.031 (2) | 0.0181 (18) | 0.0054 (16) | −0.0009 (15) | 0.0029 (15) |
N10_15 | 0.019 (2) | 0.018 (3) | 0.010 (2) | 0.003 (2) | 0.0001 (18) | −0.0049 (19) |
O8_15 | 0.0250 (18) | 0.018 (2) | 0.0239 (18) | −0.0037 (15) | 0.0061 (15) | 0.0052 (16) |
O9_15 | 0.0304 (19) | 0.0190 (19) | 0.0176 (17) | −0.0118 (15) | −0.0023 (15) | −0.0015 (14) |
O10_15 | 0.0244 (18) | 0.026 (2) | 0.0200 (18) | 0.0053 (15) | −0.0082 (15) | 0.0022 (15) |
Cu1_1—O7_1 | 1.904 (3) | C7_3—H7B_3 | 0.9900 |
Cu1_1—O6_1 | 1.920 (3) | C8_3—H8A_3 | 0.9900 |
Cu1_1—O5_1 | 2.138 (2) | C8_3—H8B_3 | 0.9900 |
Cu1_1—O2_1 | 2.220 (3) | C9_3—C10_3 | 1.510 (5) |
Cu1_1—O3_1 | 2.252 (3) | C9_3—H9A_3 | 0.9900 |
Cu1_1—O4_1 | 2.329 (3) | C9_3—H9B_3 | 0.9900 |
Cu1_1—O1_1 | 2.331 (3) | C10_3—H10A_3 | 0.9900 |
O1_1—C1_1 | 1.441 (4) | C10_3—H10B_3 | 0.9900 |
O1_1—C10_1 | 1.441 (4) | Cu4_4—O7_4 | 1.899 (3) |
O2_1—C3_1 | 1.441 (4) | Cu4_4—O6_4 | 1.908 (3) |
O2_1—C2_1 | 1.444 (4) | Cu4_4—O5_4 | 2.141 (2) |
O3_1—C4_1 | 1.438 (4) | Cu4_4—O2_4 | 2.222 (3) |
O3_1—C5_1 | 1.448 (4) | Cu4_4—O3_4 | 2.240 (3) |
O4_1—C6_1 | 1.444 (4) | Cu4_4—O4_4 | 2.326 (3) |
O4_1—C7_1 | 1.446 (4) | Cu4_4—O1_4 | 2.332 (3) |
O5_1—C9_1 | 1.435 (4) | O1_4—C1_4 | 1.426 (4) |
O5_1—C8_1 | 1.438 (4) | O1_4—C10_4 | 1.434 (4) |
O6_1—H6W1_1 | 0.729 (19) | O2_4—C2_4 | 1.434 (4) |
O6_1—H6W2_1 | 0.745 (19) | O2_4—C3_4 | 1.434 (4) |
O7_1—H7W1_1 | 0.756 (19) | O3_4—C4_4 | 1.423 (4) |
O7_1—H7W2_1 | 0.755 (19) | O3_4—C5_4 | 1.439 (4) |
C1_1—C2_1 | 1.509 (5) | O4_4—C7_4 | 1.435 (4) |
C1_1—H1A_1 | 0.9900 | O4_4—C6_4 | 1.440 (4) |
C1_1—H1B_1 | 0.9900 | O5_4—C9_4 | 1.432 (4) |
C2_1—H2A_1 | 0.9900 | O5_4—C8_4 | 1.443 (4) |
C2_1—H2B_1 | 0.9900 | O6_4—H6W1_4 | 0.733 (19) |
C3_1—C4_1 | 1.498 (5) | O6_4—H6W2_4 | 0.750 (19) |
C3_1—H3A_1 | 0.9900 | O7_4—H7W1_4 | 0.752 (19) |
C3_1—H3B_1 | 0.9900 | O7_4—H7W2_4 | 0.752 (19) |
C4_1—H4A_1 | 0.9900 | C1_4—C2_4 | 1.512 (5) |
C4_1—H4B_1 | 0.9900 | C1_4—H1A_4 | 0.9900 |
C5_1—C6_1 | 1.506 (5) | C1_4—H1B_4 | 0.9900 |
C5_1—H5A_1 | 0.9900 | C2_4—H2A_4 | 0.9900 |
C5_1—H5B_1 | 0.9900 | C2_4—H2B_4 | 0.9900 |
C6_1—H6A_1 | 0.9900 | C3_4—C4_4 | 1.504 (5) |
C6_1—H6B_1 | 0.9900 | C3_4—H3A_4 | 0.9900 |
C7_1—C8_1 | 1.504 (5) | C3_4—H3B_4 | 0.9900 |
C7_1—H7A_1 | 0.9900 | C4_4—H4A_4 | 0.9900 |
C7_1—H7B_1 | 0.9900 | C4_4—H4B_4 | 0.9900 |
C8_1—H8A_1 | 0.9900 | C5_4—C6_4 | 1.501 (5) |
C8_1—H8B_1 | 0.9900 | C5_4—H5A_4 | 0.9900 |
C9_1—C10_1 | 1.517 (5) | C5_4—H5B_4 | 0.9900 |
C9_1—H9A_1 | 0.9900 | C6_4—H6A_4 | 0.9900 |
C9_1—H9B_1 | 0.9900 | C6_4—H6B_4 | 0.9900 |
C10_1—H10A_1 | 0.9900 | C7_4—C8_4 | 1.508 (5) |
C10_1—H10B_1 | 0.9900 | C7_4—H7A_4 | 0.9900 |
Cu2_2—O7_2 | 1.902 (3) | C7_4—H7B_4 | 0.9900 |
Cu2_2—O6_2 | 1.912 (3) | C8_4—H8A_4 | 0.9900 |
Cu2_2—O5_2 | 2.142 (2) | C8_4—H8B_4 | 0.9900 |
Cu2_2—O2_2 | 2.206 (3) | C9_4—C10_4 | 1.504 (5) |
Cu2_2—O3_2 | 2.261 (3) | C9_4—H9A_4 | 0.9900 |
Cu2_2—O4_2 | 2.316 (3) | C9_4—H9B_4 | 0.9900 |
Cu2_2—O1_2 | 2.326 (3) | C10_4—H10A_4 | 0.9900 |
O1_2—C1_2 | 1.434 (4) | C10_4—H10B_4 | 0.9900 |
O1_2—C10_2 | 1.442 (4) | Cu5_5—O7_5 | 1.901 (3) |
O2_2—C3_2 | 1.439 (4) | Cu5_5—O6_5 | 1.918 (3) |
O2_2—C2_2 | 1.441 (4) | Cu5_5—O5_5 | 2.137 (2) |
O3_2—C4_2 | 1.442 (4) | Cu5_5—O2_5 | 2.237 (3) |
O3_2—C5_2 | 1.443 (4) | Cu5_5—O3_5 | 2.238 (3) |
O4_2—C7_2 | 1.436 (4) | Cu5_5—O1_5 | 2.328 (3) |
O4_2—C6_2 | 1.438 (4) | Cu5_5—O4_5 | 2.330 (3) |
O5_2—C9_2 | 1.428 (4) | O1_5—C1_5 | 1.436 (4) |
O5_2—C8_2 | 1.432 (4) | O1_5—C10_5 | 1.440 (4) |
O6_2—H6W1_2 | 0.715 (19) | O2_5—C2_5 | 1.430 (4) |
O6_2—H6W2_2 | 0.763 (19) | O2_5—C3_5 | 1.438 (4) |
O7_2—H7W1_2 | 0.756 (19) | O3_5—C4_5 | 1.443 (4) |
O7_2—H7W2_2 | 0.743 (19) | O3_5—C5_5 | 1.444 (4) |
C1_2—C2_2 | 1.524 (5) | O4_5—C6_5 | 1.422 (4) |
C1_2—H1A_2 | 0.9900 | O4_5—C7_5 | 1.441 (4) |
C1_2—H1B_2 | 0.9900 | O5_5—C8_5 | 1.432 (4) |
C2_2—H2A_2 | 0.9900 | O5_5—C9_5 | 1.434 (4) |
C2_2—H2B_2 | 0.9900 | O6_5—H6W1_5 | 0.754 (19) |
C3_2—C4_2 | 1.510 (5) | O6_5—H6W2_5 | 0.763 (19) |
C3_2—H3A_2 | 0.9900 | O7_5—H7W1_5 | 0.755 (19) |
C3_2—H3B_2 | 0.9900 | O7_5—H7W2_5 | 0.743 (19) |
C4_2—H4A_2 | 0.9900 | C1_5—C2_5 | 1.509 (5) |
C4_2—H4B_2 | 0.9900 | C1_5—H1A_5 | 0.9900 |
C5_2—C6_2 | 1.503 (5) | C1_5—H1B_5 | 0.9900 |
C5_2—H5A_2 | 0.9900 | C2_5—H2A_5 | 0.9900 |
C5_2—H5B_2 | 0.9900 | C2_5—H2B_5 | 0.9900 |
C6_2—H6A_2 | 0.9900 | C3_5—C4_5 | 1.495 (5) |
C6_2—H6B_2 | 0.9900 | C3_5—H3A_5 | 0.9900 |
C7_2—C8_2 | 1.508 (5) | C3_5—H3B_5 | 0.9900 |
C7_2—H7A_2 | 0.9900 | C4_5—H4A_5 | 0.9900 |
C7_2—H7B_2 | 0.9900 | C4_5—H4B_5 | 0.9900 |
C8_2—H8A_2 | 0.9900 | C5_5—C6_5 | 1.507 (5) |
C8_2—H8B_2 | 0.9900 | C5_5—H5A_5 | 0.9900 |
C9_2—C10_2 | 1.503 (5) | C5_5—H5B_5 | 0.9900 |
C9_2—H9A_2 | 0.9900 | C6_5—H6A_5 | 0.9900 |
C9_2—H9B_2 | 0.9900 | C6_5—H6B_5 | 0.9900 |
C10_2—H10A_2 | 0.9900 | C7_5—C8_5 | 1.511 (5) |
C10_2—H10B_2 | 0.9900 | C7_5—H7A_5 | 0.9900 |
Cu3_3—O7_3 | 1.906 (3) | C7_5—H7B_5 | 0.9900 |
Cu3_3—O6_3 | 1.925 (3) | C8_5—H8A_5 | 0.9900 |
Cu3_3—O5_3 | 2.143 (3) | C8_5—H8B_5 | 0.9900 |
Cu3_3—O2_3 | 2.233 (3) | C9_5—C10_5 | 1.493 (5) |
Cu3_3—O3_3 | 2.255 (3) | C9_5—H9A_5 | 0.9900 |
Cu3_3—O4_3 | 2.317 (2) | C9_5—H9B_5 | 0.9900 |
Cu3_3—O1_3 | 2.323 (2) | C10_5—H10A_5 | 0.9900 |
O1_3—C1_3 | 1.429 (4) | C10_5—H10B_5 | 0.9900 |
O1_3—C10_3 | 1.431 (4) | N1_6—O10_6 | 1.234 (4) |
O2_3—C2_3 | 1.432 (4) | N1_6—O8_6 | 1.260 (4) |
O2_3—C3_3 | 1.446 (4) | N1_6—O9_6 | 1.267 (4) |
O3_3—C4_3 | 1.439 (4) | N2_7—O10_7 | 1.239 (4) |
O3_3—C5_3 | 1.442 (4) | N2_7—O8_7 | 1.266 (4) |
O4_3—C7_3 | 1.438 (4) | N2_7—O9_7 | 1.275 (4) |
O4_3—C6_3 | 1.445 (4) | N3_8—O10_8 | 1.243 (4) |
O5_3—C8_3 | 1.428 (4) | N3_8—O9_8 | 1.255 (4) |
O5_3—C9_3 | 1.428 (4) | N3_8—O8_8 | 1.263 (4) |
O6_3—H6W1_3 | 0.760 (19) | N4_9—O10_9 | 1.226 (4) |
O6_3—H6W2_3 | 0.742 (19) | N4_9—O8_9 | 1.250 (4) |
O7_3—H7W1_3 | 0.761 (19) | N4_9—O9_9 | 1.274 (4) |
O7_3—H7W2_3 | 0.752 (19) | N5_10—O10_10 | 1.248 (4) |
C1_3—C2_3 | 1.513 (5) | N5_10—O8_10 | 1.257 (4) |
C1_3—H1A_3 | 0.9900 | N5_10—O9_10 | 1.266 (4) |
C1_3—H1B_3 | 0.9900 | N6_11—O10_11 | 1.235 (4) |
C2_3—H2A_3 | 0.9900 | N6_11—O9_11 | 1.261 (4) |
C2_3—H2B_3 | 0.9900 | N6_11—O8_11 | 1.262 (4) |
C3_3—C4_3 | 1.505 (5) | N7_12—O10_12 | 1.240 (4) |
C3_3—H3A_3 | 0.9900 | N7_12—O8_12 | 1.257 (4) |
C3_3—H3B_3 | 0.9900 | N7_12—O9_12 | 1.270 (4) |
C4_3—H4A_3 | 0.9900 | N8_13—O10_13 | 1.239 (4) |
C4_3—H4B_3 | 0.9900 | N8_13—O8_13 | 1.258 (4) |
C5_3—C6_3 | 1.501 (5) | N8_13—O9_13 | 1.272 (4) |
C5_3—H5A_3 | 0.9900 | N9_14—O10_14 | 1.244 (4) |
C5_3—H5B_3 | 0.9900 | N9_14—O8_14 | 1.261 (4) |
C6_3—H6A_3 | 0.9900 | N9_14—O9_14 | 1.263 (4) |
C6_3—H6B_3 | 0.9900 | N10_15—O10_15 | 1.241 (4) |
C7_3—C8_3 | 1.504 (5) | N10_15—O8_15 | 1.262 (4) |
C7_3—H7A_3 | 0.9900 | N10_15—O9_15 | 1.275 (4) |
O7_1—Cu1_1—O6_1 | 177.80 (12) | O3_3—C5_3—C6_3 | 106.4 (3) |
O7_1—Cu1_1—O5_1 | 89.42 (12) | O3_3—C5_3—H5A_3 | 110.4 |
O6_1—Cu1_1—O5_1 | 88.40 (11) | C6_3—C5_3—H5A_3 | 110.4 |
O7_1—Cu1_1—O2_1 | 82.64 (12) | O3_3—C5_3—H5B_3 | 110.4 |
O6_1—Cu1_1—O2_1 | 98.96 (12) | C6_3—C5_3—H5B_3 | 110.4 |
O5_1—Cu1_1—O2_1 | 143.66 (10) | H5A_3—C5_3—H5B_3 | 108.6 |
O7_1—Cu1_1—O3_1 | 97.22 (13) | O4_3—C6_3—C5_3 | 107.8 (3) |
O6_1—Cu1_1—O3_1 | 84.72 (12) | O4_3—C6_3—H6A_3 | 110.1 |
O5_1—Cu1_1—O3_1 | 143.62 (10) | C5_3—C6_3—H6A_3 | 110.1 |
O2_1—Cu1_1—O3_1 | 72.71 (10) | O4_3—C6_3—H6B_3 | 110.1 |
O7_1—Cu1_1—O4_1 | 87.69 (13) | C5_3—C6_3—H6B_3 | 110.1 |
O6_1—Cu1_1—O4_1 | 91.87 (12) | H6A_3—C6_3—H6B_3 | 108.5 |
O5_1—Cu1_1—O4_1 | 70.60 (10) | O4_3—C7_3—C8_3 | 106.7 (3) |
O2_1—Cu1_1—O4_1 | 143.71 (10) | O4_3—C7_3—H7A_3 | 110.4 |
O3_1—Cu1_1—O4_1 | 73.97 (10) | C8_3—C7_3—H7A_3 | 110.4 |
O7_1—Cu1_1—O1_1 | 90.00 (13) | O4_3—C7_3—H7B_3 | 110.4 |
O6_1—Cu1_1—O1_1 | 89.02 (12) | C8_3—C7_3—H7B_3 | 110.4 |
O5_1—Cu1_1—O1_1 | 71.54 (10) | H7A_3—C7_3—H7B_3 | 108.6 |
O2_1—Cu1_1—O1_1 | 73.05 (10) | O5_3—C8_3—C7_3 | 107.3 (3) |
O3_1—Cu1_1—O1_1 | 143.70 (9) | O5_3—C8_3—H8A_3 | 110.3 |
O4_1—Cu1_1—O1_1 | 142.09 (10) | C7_3—C8_3—H8A_3 | 110.3 |
C1_1—O1_1—C10_1 | 112.9 (3) | O5_3—C8_3—H8B_3 | 110.3 |
C1_1—O1_1—Cu1_1 | 109.9 (2) | C7_3—C8_3—H8B_3 | 110.3 |
C10_1—O1_1—Cu1_1 | 108.4 (2) | H8A_3—C8_3—H8B_3 | 108.5 |
C3_1—O2_1—C2_1 | 114.1 (3) | O5_3—C9_3—C10_3 | 106.4 (3) |
C3_1—O2_1—Cu1_1 | 113.6 (2) | O5_3—C9_3—H9A_3 | 110.5 |
C2_1—O2_1—Cu1_1 | 114.2 (2) | C10_3—C9_3—H9A_3 | 110.5 |
C4_1—O3_1—C5_1 | 115.1 (3) | O5_3—C9_3—H9B_3 | 110.5 |
C4_1—O3_1—Cu1_1 | 113.5 (2) | C10_3—C9_3—H9B_3 | 110.5 |
C5_1—O3_1—Cu1_1 | 110.5 (2) | H9A_3—C9_3—H9B_3 | 108.6 |
C6_1—O4_1—C7_1 | 114.2 (3) | O1_3—C10_3—C9_3 | 106.9 (3) |
C6_1—O4_1—Cu1_1 | 109.8 (2) | O1_3—C10_3—H10A_3 | 110.3 |
C7_1—O4_1—Cu1_1 | 108.0 (2) | C9_3—C10_3—H10A_3 | 110.3 |
C9_1—O5_1—C8_1 | 116.4 (3) | O1_3—C10_3—H10B_3 | 110.3 |
C9_1—O5_1—Cu1_1 | 120.7 (2) | C9_3—C10_3—H10B_3 | 110.3 |
C8_1—O5_1—Cu1_1 | 122.7 (2) | H10A_3—C10_3—H10B_3 | 108.6 |
Cu1_1—O6_1—H6W1_1 | 123 (3) | O7_4—Cu4_4—O6_4 | 178.79 (17) |
Cu1_1—O6_1—H6W2_1 | 115 (3) | O7_4—Cu4_4—O5_4 | 88.22 (12) |
H6W1_1—O6_1—H6W2_1 | 114 (3) | O6_4—Cu4_4—O5_4 | 90.62 (12) |
Cu1_1—O7_1—H7W1_1 | 128 (3) | O7_4—Cu4_4—O2_4 | 83.15 (12) |
Cu1_1—O7_1—H7W2_1 | 119 (3) | O6_4—Cu4_4—O2_4 | 97.58 (12) |
H7W1_1—O7_1—H7W2_1 | 109 (3) | O5_4—Cu4_4—O2_4 | 143.00 (10) |
O1_1—C1_1—C2_1 | 106.7 (3) | O7_4—Cu4_4—O3_4 | 97.92 (12) |
O1_1—C1_1—H1A_1 | 110.4 | O6_4—Cu4_4—O3_4 | 83.23 (12) |
C2_1—C1_1—H1A_1 | 110.4 | O5_4—Cu4_4—O3_4 | 144.28 (10) |
O1_1—C1_1—H1B_1 | 110.4 | O2_4—Cu4_4—O3_4 | 72.70 (9) |
C2_1—C1_1—H1B_1 | 110.4 | O7_4—Cu4_4—O4_4 | 88.74 (13) |
H1A_1—C1_1—H1B_1 | 108.6 | O6_4—Cu4_4—O4_4 | 91.22 (13) |
O2_1—C2_1—C1_1 | 106.4 (3) | O5_4—Cu4_4—O4_4 | 71.15 (9) |
O2_1—C2_1—H2A_1 | 110.5 | O2_4—Cu4_4—O4_4 | 144.02 (10) |
C1_1—C2_1—H2A_1 | 110.5 | O3_4—Cu4_4—O4_4 | 73.83 (9) |
O2_1—C2_1—H2B_1 | 110.5 | O7_4—Cu4_4—O1_4 | 92.15 (13) |
C1_1—C2_1—H2B_1 | 110.5 | O6_4—Cu4_4—O1_4 | 87.15 (12) |
H2A_1—C2_1—H2B_1 | 108.6 | O5_4—Cu4_4—O1_4 | 71.58 (9) |
O2_1—C3_1—C4_1 | 105.9 (3) | O2_4—Cu4_4—O1_4 | 72.87 (9) |
O2_1—C3_1—H3A_1 | 110.6 | O3_4—Cu4_4—O1_4 | 142.57 (9) |
C4_1—C3_1—H3A_1 | 110.6 | O4_4—Cu4_4—O1_4 | 142.67 (9) |
O2_1—C3_1—H3B_1 | 110.6 | C1_4—O1_4—C10_4 | 113.5 (3) |
C4_1—C3_1—H3B_1 | 110.6 | C1_4—O1_4—Cu4_4 | 110.0 (2) |
H3A_1—C3_1—H3B_1 | 108.7 | C10_4—O1_4—Cu4_4 | 109.3 (2) |
O3_1—C4_1—C3_1 | 106.3 (3) | C2_4—O2_4—C3_4 | 113.8 (3) |
O3_1—C4_1—H4A_1 | 110.5 | C2_4—O2_4—Cu4_4 | 114.6 (2) |
C3_1—C4_1—H4A_1 | 110.5 | C3_4—O2_4—Cu4_4 | 113.7 (2) |
O3_1—C4_1—H4B_1 | 110.5 | C4_4—O3_4—C5_4 | 114.9 (3) |
C3_1—C4_1—H4B_1 | 110.5 | C4_4—O3_4—Cu4_4 | 113.5 (2) |
H4A_1—C4_1—H4B_1 | 108.7 | C5_4—O3_4—Cu4_4 | 111.8 (2) |
O3_1—C5_1—C6_1 | 107.0 (3) | C7_4—O4_4—C6_4 | 114.2 (3) |
O3_1—C5_1—H5A_1 | 110.3 | C7_4—O4_4—Cu4_4 | 108.0 (2) |
C6_1—C5_1—H5A_1 | 110.3 | C6_4—O4_4—Cu4_4 | 109.5 (2) |
O3_1—C5_1—H5B_1 | 110.3 | C9_4—O5_4—C8_4 | 116.6 (3) |
C6_1—C5_1—H5B_1 | 110.3 | C9_4—O5_4—Cu4_4 | 120.5 (2) |
H5A_1—C5_1—H5B_1 | 108.6 | C8_4—O5_4—Cu4_4 | 121.9 (2) |
O4_1—C6_1—C5_1 | 107.0 (4) | Cu4_4—O6_4—H6W1_4 | 126 (3) |
O4_1—C6_1—H6A_1 | 110.3 | Cu4_4—O6_4—H6W2_4 | 120 (3) |
C5_1—C6_1—H6A_1 | 110.3 | H6W1_4—O6_4—H6W2_4 | 113 (3) |
O4_1—C6_1—H6B_1 | 110.3 | Cu4_4—O7_4—H7W1_4 | 116 (3) |
C5_1—C6_1—H6B_1 | 110.3 | Cu4_4—O7_4—H7W2_4 | 127 (3) |
H6A_1—C6_1—H6B_1 | 108.6 | H7W1_4—O7_4—H7W2_4 | 109 (3) |
O4_1—C7_1—C8_1 | 106.6 (3) | O1_4—C1_4—C2_4 | 107.3 (3) |
O4_1—C7_1—H7A_1 | 110.4 | O1_4—C1_4—H1A_4 | 110.2 |
C8_1—C7_1—H7A_1 | 110.4 | C2_4—C1_4—H1A_4 | 110.2 |
O4_1—C7_1—H7B_1 | 110.4 | O1_4—C1_4—H1B_4 | 110.2 |
C8_1—C7_1—H7B_1 | 110.4 | C2_4—C1_4—H1B_4 | 110.2 |
H7A_1—C7_1—H7B_1 | 108.6 | H1A_4—C1_4—H1B_4 | 108.5 |
O5_1—C8_1—C7_1 | 106.6 (3) | O2_4—C2_4—C1_4 | 106.5 (3) |
O5_1—C8_1—H8A_1 | 110.4 | O2_4—C2_4—H2A_4 | 110.4 |
C7_1—C8_1—H8A_1 | 110.4 | C1_4—C2_4—H2A_4 | 110.4 |
O5_1—C8_1—H8B_1 | 110.4 | O2_4—C2_4—H2B_4 | 110.4 |
C7_1—C8_1—H8B_1 | 110.4 | C1_4—C2_4—H2B_4 | 110.4 |
H8A_1—C8_1—H8B_1 | 108.6 | H2A_4—C2_4—H2B_4 | 108.6 |
O5_1—C9_1—C10_1 | 106.9 (3) | O2_4—C3_4—C4_4 | 106.1 (3) |
O5_1—C9_1—H9A_1 | 110.3 | O2_4—C3_4—H3A_4 | 110.5 |
C10_1—C9_1—H9A_1 | 110.3 | C4_4—C3_4—H3A_4 | 110.5 |
O5_1—C9_1—H9B_1 | 110.3 | O2_4—C3_4—H3B_4 | 110.5 |
C10_1—C9_1—H9B_1 | 110.3 | C4_4—C3_4—H3B_4 | 110.5 |
H9A_1—C9_1—H9B_1 | 108.6 | H3A_4—C3_4—H3B_4 | 108.7 |
O1_1—C10_1—C9_1 | 105.0 (3) | O3_4—C4_4—C3_4 | 105.9 (3) |
O1_1—C10_1—H10A_1 | 110.8 | O3_4—C4_4—H4A_4 | 110.6 |
C9_1—C10_1—H10A_1 | 110.8 | C3_4—C4_4—H4A_4 | 110.6 |
O1_1—C10_1—H10B_1 | 110.8 | O3_4—C4_4—H4B_4 | 110.6 |
C9_1—C10_1—H10B_1 | 110.8 | C3_4—C4_4—H4B_4 | 110.6 |
H10A_1—C10_1—H10B_1 | 108.8 | H4A_4—C4_4—H4B_4 | 108.7 |
O7_2—Cu2_2—O6_2 | 177.39 (13) | O3_4—C5_4—C6_4 | 107.3 (3) |
O7_2—Cu2_2—O5_2 | 88.53 (12) | O3_4—C5_4—H5A_4 | 110.3 |
O6_2—Cu2_2—O5_2 | 88.86 (12) | C6_4—C5_4—H5A_4 | 110.3 |
O7_2—Cu2_2—O2_2 | 83.76 (12) | O3_4—C5_4—H5B_4 | 110.3 |
O6_2—Cu2_2—O2_2 | 98.32 (12) | C6_4—C5_4—H5B_4 | 110.3 |
O5_2—Cu2_2—O2_2 | 143.97 (10) | H5A_4—C5_4—H5B_4 | 108.5 |
O7_2—Cu2_2—O3_2 | 98.07 (12) | O4_4—C6_4—C5_4 | 107.3 (3) |
O6_2—Cu2_2—O3_2 | 84.08 (12) | O4_4—C6_4—H6A_4 | 110.3 |
O5_2—Cu2_2—O3_2 | 143.13 (10) | C5_4—C6_4—H6A_4 | 110.3 |
O2_2—Cu2_2—O3_2 | 72.90 (10) | O4_4—C6_4—H6B_4 | 110.3 |
O7_2—Cu2_2—O4_2 | 87.46 (12) | C5_4—C6_4—H6B_4 | 110.3 |
O6_2—Cu2_2—O4_2 | 91.77 (12) | H6A_4—C6_4—H6B_4 | 108.5 |
O5_2—Cu2_2—O4_2 | 71.00 (10) | O4_4—C7_4—C8_4 | 107.2 (3) |
O2_2—Cu2_2—O4_2 | 143.21 (10) | O4_4—C7_4—H7A_4 | 110.3 |
O3_2—Cu2_2—O4_2 | 73.10 (10) | C8_4—C7_4—H7A_4 | 110.3 |
O7_2—Cu2_2—O1_2 | 90.84 (13) | O4_4—C7_4—H7B_4 | 110.3 |
O6_2—Cu2_2—O1_2 | 88.25 (12) | C8_4—C7_4—H7B_4 | 110.3 |
O5_2—Cu2_2—O1_2 | 71.41 (10) | H7A_4—C7_4—H7B_4 | 108.5 |
O2_2—Cu2_2—O1_2 | 73.56 (10) | O5_4—C8_4—C7_4 | 106.8 (3) |
O3_2—Cu2_2—O1_2 | 144.04 (9) | O5_4—C8_4—H8A_4 | 110.4 |
O4_2—Cu2_2—O1_2 | 142.40 (10) | C7_4—C8_4—H8A_4 | 110.4 |
C1_2—O1_2—C10_2 | 113.3 (3) | O5_4—C8_4—H8B_4 | 110.4 |
C1_2—O1_2—Cu2_2 | 109.2 (2) | C7_4—C8_4—H8B_4 | 110.4 |
C10_2—O1_2—Cu2_2 | 108.3 (2) | H8A_4—C8_4—H8B_4 | 108.6 |
C3_2—O2_2—C2_2 | 113.7 (3) | O5_4—C9_4—C10_4 | 107.0 (3) |
C3_2—O2_2—Cu2_2 | 114.7 (2) | O5_4—C9_4—H9A_4 | 110.3 |
C2_2—O2_2—Cu2_2 | 114.4 (2) | C10_4—C9_4—H9A_4 | 110.3 |
C4_2—O3_2—C5_2 | 114.7 (3) | O5_4—C9_4—H9B_4 | 110.3 |
C4_2—O3_2—Cu2_2 | 113.0 (2) | C10_4—C9_4—H9B_4 | 110.3 |
C5_2—O3_2—Cu2_2 | 111.3 (2) | H9A_4—C9_4—H9B_4 | 108.6 |
C7_2—O4_2—C6_2 | 113.5 (3) | O1_4—C10_4—C9_4 | 106.0 (3) |
C7_2—O4_2—Cu2_2 | 108.1 (2) | O1_4—C10_4—H10A_4 | 110.5 |
C6_2—O4_2—Cu2_2 | 110.5 (2) | C9_4—C10_4—H10A_4 | 110.5 |
C9_2—O5_2—C8_2 | 116.5 (3) | O1_4—C10_4—H10B_4 | 110.5 |
C9_2—O5_2—Cu2_2 | 121.1 (2) | C9_4—C10_4—H10B_4 | 110.5 |
C8_2—O5_2—Cu2_2 | 122.1 (2) | H10A_4—C10_4—H10B_4 | 108.7 |
Cu2_2—O6_2—H6W1_2 | 124 (3) | O7_5—Cu5_5—O6_5 | 177.41 (13) |
Cu2_2—O6_2—H6W2_2 | 119 (3) | O7_5—Cu5_5—O5_5 | 89.34 (11) |
H6W1_2—O6_2—H6W2_2 | 111 (3) | O6_5—Cu5_5—O5_5 | 88.06 (12) |
Cu2_2—O7_2—H7W1_2 | 121 (3) | O7_5—Cu5_5—O2_5 | 81.89 (12) |
Cu2_2—O7_2—H7W2_2 | 127 (3) | O6_5—Cu5_5—O2_5 | 100.20 (12) |
H7W1_2—O7_2—H7W2_2 | 111 (3) | O5_5—Cu5_5—O2_5 | 143.72 (10) |
O1_2—C1_2—C2_2 | 106.7 (3) | O7_5—Cu5_5—O3_5 | 97.28 (12) |
O1_2—C1_2—H1A_2 | 110.4 | O6_5—Cu5_5—O3_5 | 84.83 (12) |
C2_2—C1_2—H1A_2 | 110.4 | O5_5—Cu5_5—O3_5 | 143.40 (10) |
O1_2—C1_2—H1B_2 | 110.4 | O2_5—Cu5_5—O3_5 | 72.85 (10) |
C2_2—C1_2—H1B_2 | 110.4 | O7_5—Cu5_5—O1_5 | 90.36 (12) |
H1A_2—C1_2—H1B_2 | 108.6 | O6_5—Cu5_5—O1_5 | 88.80 (12) |
O2_2—C2_2—C1_2 | 106.1 (3) | O5_5—Cu5_5—O1_5 | 71.95 (10) |
O2_2—C2_2—H2A_2 | 110.5 | O2_5—Cu5_5—O1_5 | 72.97 (10) |
C1_2—C2_2—H2A_2 | 110.5 | O3_5—Cu5_5—O1_5 | 143.45 (9) |
O2_2—C2_2—H2B_2 | 110.5 | O7_5—Cu5_5—O4_5 | 87.91 (12) |
C1_2—C2_2—H2B_2 | 110.5 | O6_5—Cu5_5—O4_5 | 91.27 (12) |
H2A_2—C2_2—H2B_2 | 108.7 | O5_5—Cu5_5—O4_5 | 70.84 (10) |
O2_2—C3_2—C4_2 | 105.7 (3) | O2_5—Cu5_5—O4_5 | 143.13 (10) |
O2_2—C3_2—H3A_2 | 110.6 | O3_5—Cu5_5—O4_5 | 73.47 (10) |
C4_2—C3_2—H3A_2 | 110.6 | O1_5—Cu5_5—O4_5 | 142.77 (10) |
O2_2—C3_2—H3B_2 | 110.6 | C1_5—O1_5—C10_5 | 113.5 (3) |
C4_2—C3_2—H3B_2 | 110.6 | C1_5—O1_5—Cu5_5 | 110.0 (2) |
H3A_2—C3_2—H3B_2 | 108.7 | C10_5—O1_5—Cu5_5 | 107.8 (2) |
O3_2—C4_2—C3_2 | 106.6 (3) | C2_5—O2_5—C3_5 | 114.7 (3) |
O3_2—C4_2—H4A_2 | 110.4 | C2_5—O2_5—Cu5_5 | 114.0 (2) |
C3_2—C4_2—H4A_2 | 110.4 | C3_5—O2_5—Cu5_5 | 113.6 (2) |
O3_2—C4_2—H4B_2 | 110.4 | C4_5—O3_5—C5_5 | 113.8 (3) |
C3_2—C4_2—H4B_2 | 110.4 | C4_5—O3_5—Cu5_5 | 113.3 (2) |
H4A_2—C4_2—H4B_2 | 108.6 | C5_5—O3_5—Cu5_5 | 111.0 (2) |
O3_2—C5_2—C6_2 | 105.7 (3) | C6_5—O4_5—C7_5 | 114.4 (3) |
O3_2—C5_2—H5A_2 | 110.6 | C6_5—O4_5—Cu5_5 | 110.1 (2) |
C6_2—C5_2—H5A_2 | 110.6 | C7_5—O4_5—Cu5_5 | 108.0 (2) |
O3_2—C5_2—H5B_2 | 110.6 | C8_5—O5_5—C9_5 | 116.8 (3) |
C6_2—C5_2—H5B_2 | 110.6 | C8_5—O5_5—Cu5_5 | 122.8 (2) |
H5A_2—C5_2—H5B_2 | 108.7 | C9_5—O5_5—Cu5_5 | 119.9 (2) |
O4_2—C6_2—C5_2 | 106.9 (3) | Cu5_5—O6_5—H6W1_5 | 124 (3) |
O4_2—C6_2—H6A_2 | 110.3 | Cu5_5—O6_5—H6W2_5 | 123 (3) |
C5_2—C6_2—H6A_2 | 110.3 | H6W1_5—O6_5—H6W2_5 | 108 (3) |
O4_2—C6_2—H6B_2 | 110.3 | Cu5_5—O7_5—H7W1_5 | 117 (3) |
C5_2—C6_2—H6B_2 | 110.3 | Cu5_5—O7_5—H7W2_5 | 125 (3) |
H6A_2—C6_2—H6B_2 | 108.6 | H7W1_5—O7_5—H7W2_5 | 110 (3) |
O4_2—C7_2—C8_2 | 106.9 (3) | O1_5—C1_5—C2_5 | 107.0 (3) |
O4_2—C7_2—H7A_2 | 110.3 | O1_5—C1_5—H1A_5 | 110.3 |
C8_2—C7_2—H7A_2 | 110.3 | C2_5—C1_5—H1A_5 | 110.3 |
O4_2—C7_2—H7B_2 | 110.3 | O1_5—C1_5—H1B_5 | 110.3 |
C8_2—C7_2—H7B_2 | 110.3 | C2_5—C1_5—H1B_5 | 110.3 |
H7A_2—C7_2—H7B_2 | 108.6 | H1A_5—C1_5—H1B_5 | 108.6 |
O5_2—C8_2—C7_2 | 106.7 (3) | O2_5—C2_5—C1_5 | 107.1 (3) |
O5_2—C8_2—H8A_2 | 110.4 | O2_5—C2_5—H2A_5 | 110.3 |
C7_2—C8_2—H8A_2 | 110.4 | C1_5—C2_5—H2A_5 | 110.3 |
O5_2—C8_2—H8B_2 | 110.4 | O2_5—C2_5—H2B_5 | 110.3 |
C7_2—C8_2—H8B_2 | 110.4 | C1_5—C2_5—H2B_5 | 110.3 |
H8A_2—C8_2—H8B_2 | 108.6 | H2A_5—C2_5—H2B_5 | 108.5 |
O5_2—C9_2—C10_2 | 106.4 (3) | O2_5—C3_5—C4_5 | 105.6 (3) |
O5_2—C9_2—H9A_2 | 110.5 | O2_5—C3_5—H3A_5 | 110.6 |
C10_2—C9_2—H9A_2 | 110.5 | C4_5—C3_5—H3A_5 | 110.6 |
O5_2—C9_2—H9B_2 | 110.5 | O2_5—C3_5—H3B_5 | 110.6 |
C10_2—C9_2—H9B_2 | 110.5 | C4_5—C3_5—H3B_5 | 110.6 |
H9A_2—C9_2—H9B_2 | 108.6 | H3A_5—C3_5—H3B_5 | 108.7 |
O1_2—C10_2—C9_2 | 106.0 (3) | O3_5—C4_5—C3_5 | 107.1 (3) |
O1_2—C10_2—H10A_2 | 110.5 | O3_5—C4_5—H4A_5 | 110.3 |
C9_2—C10_2—H10A_2 | 110.5 | C3_5—C4_5—H4A_5 | 110.3 |
O1_2—C10_2—H10B_2 | 110.5 | O3_5—C4_5—H4B_5 | 110.3 |
C9_2—C10_2—H10B_2 | 110.5 | C3_5—C4_5—H4B_5 | 110.3 |
H10A_2—C10_2—H10B_2 | 108.7 | H4A_5—C4_5—H4B_5 | 108.5 |
O7_3—Cu3_3—O6_3 | 177.23 (16) | O3_5—C5_5—C6_5 | 106.3 (3) |
O7_3—Cu3_3—O5_3 | 88.25 (12) | O3_5—C5_5—H5A_5 | 110.5 |
O6_3—Cu3_3—O5_3 | 89.00 (12) | C6_5—C5_5—H5A_5 | 110.5 |
O7_3—Cu3_3—O2_3 | 82.19 (12) | O3_5—C5_5—H5B_5 | 110.5 |
O6_3—Cu3_3—O2_3 | 100.26 (11) | C6_5—C5_5—H5B_5 | 110.5 |
O5_3—Cu3_3—O2_3 | 143.42 (10) | H5A_5—C5_5—H5B_5 | 108.7 |
O7_3—Cu3_3—O3_3 | 97.72 (13) | O4_5—C6_5—C5_5 | 107.0 (3) |
O6_3—Cu3_3—O3_3 | 84.30 (12) | O4_5—C6_5—H6A_5 | 110.3 |
O5_3—Cu3_3—O3_3 | 143.93 (10) | C5_5—C6_5—H6A_5 | 110.3 |
O2_3—Cu3_3—O3_3 | 72.58 (9) | O4_5—C6_5—H6B_5 | 110.3 |
O7_3—Cu3_3—O4_3 | 88.73 (12) | C5_5—C6_5—H6B_5 | 110.3 |
O6_3—Cu3_3—O4_3 | 90.01 (11) | H6A_5—C6_5—H6B_5 | 108.6 |
O5_3—Cu3_3—O4_3 | 70.59 (9) | O4_5—C7_5—C8_5 | 107.3 (3) |
O2_3—Cu3_3—O4_3 | 143.73 (9) | O4_5—C7_5—H7A_5 | 110.3 |
O3_3—Cu3_3—O4_3 | 74.00 (9) | C8_5—C7_5—H7A_5 | 110.3 |
O7_3—Cu3_3—O1_3 | 91.08 (13) | O4_5—C7_5—H7B_5 | 110.3 |
O6_3—Cu3_3—O1_3 | 88.42 (11) | C8_5—C7_5—H7B_5 | 110.3 |
O5_3—Cu3_3—O1_3 | 72.11 (9) | H7A_5—C7_5—H7B_5 | 108.5 |
O2_3—Cu3_3—O1_3 | 72.86 (9) | O5_5—C8_5—C7_5 | 107.0 (3) |
O3_3—Cu3_3—O1_3 | 142.70 (9) | O5_5—C8_5—H8A_5 | 110.3 |
O4_3—Cu3_3—O1_3 | 142.68 (9) | C7_5—C8_5—H8A_5 | 110.3 |
C1_3—O1_3—C10_3 | 113.1 (3) | O5_5—C8_5—H8B_5 | 110.3 |
C1_3—O1_3—Cu3_3 | 110.0 (2) | C7_5—C8_5—H8B_5 | 110.3 |
C10_3—O1_3—Cu3_3 | 108.5 (2) | H8A_5—C8_5—H8B_5 | 108.6 |
C2_3—O2_3—C3_3 | 114.1 (3) | O5_5—C9_5—C10_5 | 106.9 (3) |
C2_3—O2_3—Cu3_3 | 114.4 (2) | O5_5—C9_5—H9A_5 | 110.3 |
C3_3—O2_3—Cu3_3 | 114.6 (2) | C10_5—C9_5—H9A_5 | 110.3 |
C4_3—O3_3—C5_3 | 114.2 (3) | O5_5—C9_5—H9B_5 | 110.3 |
C4_3—O3_3—Cu3_3 | 113.8 (2) | C10_5—C9_5—H9B_5 | 110.3 |
C5_3—O3_3—Cu3_3 | 111.0 (2) | H9A_5—C9_5—H9B_5 | 108.6 |
C7_3—O4_3—C6_3 | 114.4 (3) | O1_5—C10_5—C9_5 | 106.0 (3) |
C7_3—O4_3—Cu3_3 | 108.1 (2) | O1_5—C10_5—H10A_5 | 110.5 |
C6_3—O4_3—Cu3_3 | 109.4 (2) | C9_5—C10_5—H10A_5 | 110.5 |
C8_3—O5_3—C9_3 | 116.2 (3) | O1_5—C10_5—H10B_5 | 110.5 |
C8_3—O5_3—Cu3_3 | 122.3 (2) | C9_5—C10_5—H10B_5 | 110.5 |
C9_3—O5_3—Cu3_3 | 120.3 (2) | H10A_5—C10_5—H10B_5 | 108.7 |
Cu3_3—O6_3—H6W1_3 | 107 (3) | O10_6—N1_6—O8_6 | 121.6 (4) |
Cu3_3—O6_3—H6W2_3 | 115 (3) | O10_6—N1_6—O9_6 | 120.8 (4) |
H6W1_3—O6_3—H6W2_3 | 111 (3) | O8_6—N1_6—O9_6 | 117.6 (4) |
Cu3_3—O7_3—H7W1_3 | 125 (3) | O10_7—N2_7—O8_7 | 121.1 (4) |
Cu3_3—O7_3—H7W2_3 | 122 (3) | O10_7—N2_7—O9_7 | 120.1 (4) |
H7W1_3—O7_3—H7W2_3 | 110 (3) | O8_7—N2_7—O9_7 | 118.7 (4) |
O1_3—C1_3—C2_3 | 107.2 (3) | O10_8—N3_8—O9_8 | 121.2 (4) |
O1_3—C1_3—H1A_3 | 110.3 | O10_8—N3_8—O8_8 | 119.9 (4) |
C2_3—C1_3—H1A_3 | 110.3 | O9_8—N3_8—O8_8 | 118.9 (4) |
O1_3—C1_3—H1B_3 | 110.3 | O10_9—N4_9—O8_9 | 122.5 (4) |
C2_3—C1_3—H1B_3 | 110.3 | O10_9—N4_9—O9_9 | 120.2 (4) |
H1A_3—C1_3—H1B_3 | 108.5 | O8_9—N4_9—O9_9 | 117.3 (4) |
O2_3—C2_3—C1_3 | 106.4 (3) | O10_10—N5_10—O8_10 | 120.4 (4) |
O2_3—C2_3—H2A_3 | 110.4 | O10_10—N5_10—O9_10 | 119.7 (4) |
C1_3—C2_3—H2A_3 | 110.4 | O8_10—N5_10—O9_10 | 119.8 (4) |
O2_3—C2_3—H2B_3 | 110.4 | O10_11—N6_11—O9_11 | 120.7 (4) |
C1_3—C2_3—H2B_3 | 110.4 | O10_11—N6_11—O8_11 | 120.5 (4) |
H2A_3—C2_3—H2B_3 | 108.6 | O9_11—N6_11—O8_11 | 118.9 (4) |
O2_3—C3_3—C4_3 | 106.2 (3) | O10_12—N7_12—O8_12 | 121.7 (4) |
O2_3—C3_3—H3A_3 | 110.5 | O10_12—N7_12—O9_12 | 120.2 (4) |
C4_3—C3_3—H3A_3 | 110.5 | O8_12—N7_12—O9_12 | 118.1 (4) |
O2_3—C3_3—H3B_3 | 110.5 | O10_13—N8_13—O8_13 | 121.6 (4) |
C4_3—C3_3—H3B_3 | 110.5 | O10_13—N8_13—O9_13 | 120.2 (4) |
H3A_3—C3_3—H3B_3 | 108.7 | O8_13—N8_13—O9_13 | 118.2 (4) |
O3_3—C4_3—C3_3 | 106.9 (3) | O10_14—N9_14—O8_14 | 120.7 (4) |
O3_3—C4_3—H4A_3 | 110.3 | O10_14—N9_14—O9_14 | 120.5 (4) |
C3_3—C4_3—H4A_3 | 110.3 | O8_14—N9_14—O9_14 | 118.8 (4) |
O3_3—C4_3—H4B_3 | 110.3 | O10_15—N10_15—O8_15 | 121.2 (4) |
C3_3—C4_3—H4B_3 | 110.3 | O10_15—N10_15—O9_15 | 119.9 (4) |
H4A_3—C4_3—H4B_3 | 108.6 | O8_15—N10_15—O9_15 | 119.0 (4) |
O7_1—Cu1_1—O1_1—C1_1 | −64.5 (2) | O6_3—Cu3_3—O4_3—C6_3 | −70.1 (2) |
O6_1—Cu1_1—O1_1—C1_1 | 117.5 (2) | O5_3—Cu3_3—O4_3—C6_3 | −159.0 (3) |
O5_1—Cu1_1—O1_1—C1_1 | −153.9 (2) | O2_3—Cu3_3—O4_3—C6_3 | 37.5 (3) |
O2_1—Cu1_1—O1_1—C1_1 | 17.8 (2) | O3_3—Cu3_3—O4_3—C6_3 | 14.0 (2) |
O3_1—Cu1_1—O1_1—C1_1 | 37.7 (3) | O1_3—Cu3_3—O4_3—C6_3 | −157.5 (2) |
O4_1—Cu1_1—O1_1—C1_1 | −150.8 (2) | O7_3—Cu3_3—O5_3—C8_3 | 97.3 (3) |
O7_1—Cu1_1—O1_1—C10_1 | 59.3 (2) | O6_3—Cu3_3—O5_3—C8_3 | −82.3 (3) |
O6_1—Cu1_1—O1_1—C10_1 | −118.7 (2) | O2_3—Cu3_3—O5_3—C8_3 | 171.7 (2) |
O5_1—Cu1_1—O1_1—C10_1 | −30.1 (2) | O3_3—Cu3_3—O5_3—C8_3 | −3.4 (3) |
O2_1—Cu1_1—O1_1—C10_1 | 141.6 (2) | O4_3—Cu3_3—O5_3—C8_3 | 8.0 (2) |
O3_1—Cu1_1—O1_1—C10_1 | 161.6 (2) | O1_3—Cu3_3—O5_3—C8_3 | −171.0 (3) |
O4_1—Cu1_1—O1_1—C10_1 | −26.9 (3) | O7_3—Cu3_3—O5_3—C9_3 | −95.4 (3) |
O7_1—Cu1_1—O2_1—C3_1 | −118.7 (3) | O6_3—Cu3_3—O5_3—C9_3 | 85.0 (3) |
O6_1—Cu1_1—O2_1—C3_1 | 62.8 (3) | O2_3—Cu3_3—O5_3—C9_3 | −21.0 (3) |
O5_1—Cu1_1—O2_1—C3_1 | 162.4 (2) | O3_3—Cu3_3—O5_3—C9_3 | 163.9 (2) |
O3_1—Cu1_1—O2_1—C3_1 | −18.8 (2) | O4_3—Cu3_3—O5_3—C9_3 | 175.3 (3) |
O4_1—Cu1_1—O2_1—C3_1 | −42.9 (3) | O1_3—Cu3_3—O5_3—C9_3 | −3.7 (2) |
O1_1—Cu1_1—O2_1—C3_1 | 149.0 (3) | C10_3—O1_3—C1_3—C2_3 | −168.3 (3) |
O7_1—Cu1_1—O2_1—C2_1 | 108.0 (3) | Cu3_3—O1_3—C1_3—C2_3 | −46.8 (3) |
O6_1—Cu1_1—O2_1—C2_1 | −70.5 (3) | C3_3—O2_3—C2_3—C1_3 | −178.4 (3) |
O5_1—Cu1_1—O2_1—C2_1 | 29.1 (3) | Cu3_3—O2_3—C2_3—C1_3 | −43.6 (4) |
O3_1—Cu1_1—O2_1—C2_1 | −152.1 (3) | O1_3—C1_3—C2_3—O2_3 | 59.5 (4) |
O4_1—Cu1_1—O2_1—C2_1 | −176.2 (2) | C2_3—O2_3—C3_3—C4_3 | 178.4 (3) |
O1_1—Cu1_1—O2_1—C2_1 | 15.7 (2) | Cu3_3—O2_3—C3_3—C4_3 | 43.7 (4) |
O7_1—Cu1_1—O3_1—C4_1 | 65.7 (2) | C5_3—O3_3—C4_3—C3_3 | 172.0 (3) |
O6_1—Cu1_1—O3_1—C4_1 | −115.4 (2) | Cu3_3—O3_3—C4_3—C3_3 | 43.1 (4) |
O5_1—Cu1_1—O3_1—C4_1 | 164.6 (2) | O2_3—C3_3—C4_3—O3_3 | −55.2 (4) |
O2_1—Cu1_1—O3_1—C4_1 | −14.3 (2) | C4_3—O3_3—C5_3—C6_3 | −179.4 (3) |
O4_1—Cu1_1—O3_1—C4_1 | 151.1 (2) | Cu3_3—O3_3—C5_3—C6_3 | −49.1 (3) |
O1_1—Cu1_1—O3_1—C4_1 | −34.3 (3) | C7_3—O4_3—C6_3—C5_3 | −165.7 (3) |
O7_1—Cu1_1—O3_1—C5_1 | −65.3 (3) | Cu3_3—O4_3—C6_3—C5_3 | −44.2 (3) |
O6_1—Cu1_1—O3_1—C5_1 | 113.7 (3) | O3_3—C5_3—C6_3—O4_3 | 62.5 (4) |
O5_1—Cu1_1—O3_1—C5_1 | 33.6 (3) | C6_3—O4_3—C7_3—C8_3 | 176.1 (3) |
O2_1—Cu1_1—O3_1—C5_1 | −145.2 (3) | Cu3_3—O4_3—C7_3—C8_3 | 53.9 (3) |
O4_1—Cu1_1—O3_1—C5_1 | 20.2 (2) | C9_3—O5_3—C8_3—C7_3 | −149.9 (3) |
O1_1—Cu1_1—O3_1—C5_1 | −165.2 (2) | Cu3_3—O5_3—C8_3—C7_3 | 17.9 (4) |
O7_1—Cu1_1—O4_1—C6_1 | 111.7 (3) | O4_3—C7_3—C8_3—O5_3 | −46.7 (4) |
O6_1—Cu1_1—O4_1—C6_1 | −70.5 (3) | C8_3—O5_3—C9_3—C10_3 | −160.7 (3) |
O5_1—Cu1_1—O4_1—C6_1 | −158.1 (3) | Cu3_3—O5_3—C9_3—C10_3 | 31.3 (4) |
O2_1—Cu1_1—O4_1—C6_1 | 37.4 (3) | C1_3—O1_3—C10_3—C9_3 | 173.2 (3) |
O3_1—Cu1_1—O4_1—C6_1 | 13.5 (2) | Cu3_3—O1_3—C10_3—C9_3 | 50.9 (3) |
O1_1—Cu1_1—O4_1—C6_1 | −161.3 (2) | O5_3—C9_3—C10_3—O1_3 | −53.2 (4) |
O7_1—Cu1_1—O4_1—C7_1 | −123.2 (2) | O7_4—Cu4_4—O1_4—C1_4 | −64.4 (2) |
O6_1—Cu1_1—O4_1—C7_1 | 54.6 (2) | O6_4—Cu4_4—O1_4—C1_4 | 116.5 (2) |
O5_1—Cu1_1—O4_1—C7_1 | −33.0 (2) | O5_4—Cu4_4—O1_4—C1_4 | −151.8 (2) |
O2_1—Cu1_1—O4_1—C7_1 | 162.5 (2) | O2_4—Cu4_4—O1_4—C1_4 | 17.7 (2) |
O3_1—Cu1_1—O4_1—C7_1 | 138.6 (2) | O3_4—Cu4_4—O1_4—C1_4 | 41.6 (3) |
O1_1—Cu1_1—O4_1—C7_1 | −36.2 (3) | O4_4—Cu4_4—O1_4—C1_4 | −155.2 (2) |
O7_1—Cu1_1—O5_1—C9_1 | −90.6 (3) | O7_4—Cu4_4—O1_4—C10_4 | 60.7 (2) |
O6_1—Cu1_1—O5_1—C9_1 | 89.1 (3) | O6_4—Cu4_4—O1_4—C10_4 | −118.3 (2) |
O2_1—Cu1_1—O5_1—C9_1 | −13.9 (3) | O5_4—Cu4_4—O1_4—C10_4 | −26.7 (2) |
O3_1—Cu1_1—O5_1—C9_1 | 168.0 (2) | O2_4—Cu4_4—O1_4—C10_4 | 142.9 (2) |
O4_1—Cu1_1—O5_1—C9_1 | −178.3 (3) | O3_4—Cu4_4—O1_4—C10_4 | 166.8 (2) |
O1_1—Cu1_1—O5_1—C9_1 | −0.4 (3) | O4_4—Cu4_4—O1_4—C10_4 | −30.0 (3) |
O7_1—Cu1_1—O5_1—C8_1 | 94.2 (3) | O7_4—Cu4_4—O2_4—C2_4 | 109.9 (3) |
O6_1—Cu1_1—O5_1—C8_1 | −86.1 (3) | O6_4—Cu4_4—O2_4—C2_4 | −69.2 (3) |
O2_1—Cu1_1—O5_1—C8_1 | 170.9 (2) | O5_4—Cu4_4—O2_4—C2_4 | 32.1 (3) |
O3_1—Cu1_1—O5_1—C8_1 | −7.2 (3) | O3_4—Cu4_4—O2_4—C2_4 | −149.6 (3) |
O4_1—Cu1_1—O5_1—C8_1 | 6.5 (3) | O4_4—Cu4_4—O2_4—C2_4 | −171.9 (2) |
O1_1—Cu1_1—O5_1—C8_1 | −175.6 (3) | O1_4—Cu4_4—O2_4—C2_4 | 15.5 (2) |
C10_1—O1_1—C1_1—C2_1 | −167.6 (3) | O7_4—Cu4_4—O2_4—C3_4 | −116.9 (3) |
Cu1_1—O1_1—C1_1—C2_1 | −46.5 (3) | O6_4—Cu4_4—O2_4—C3_4 | 64.1 (3) |
C3_1—O2_1—C2_1—C1_1 | −178.3 (3) | O5_4—Cu4_4—O2_4—C3_4 | 165.3 (2) |
Cu1_1—O2_1—C2_1—C1_1 | −45.2 (4) | O3_4—Cu4_4—O2_4—C3_4 | −16.3 (2) |
O1_1—C1_1—C2_1—O2_1 | 60.0 (4) | O4_4—Cu4_4—O2_4—C3_4 | −38.6 (3) |
C2_1—O2_1—C3_1—C4_1 | −179.7 (3) | O1_4—Cu4_4—O2_4—C3_4 | 148.7 (3) |
Cu1_1—O2_1—C3_1—C4_1 | 47.0 (4) | O7_4—Cu4_4—O3_4—C4_4 | 63.3 (2) |
C5_1—O3_1—C4_1—C3_1 | 171.5 (3) | O6_4—Cu4_4—O3_4—C4_4 | −117.1 (2) |
Cu1_1—O3_1—C4_1—C3_1 | 42.9 (3) | O5_4—Cu4_4—O3_4—C4_4 | 161.3 (2) |
O2_1—C3_1—C4_1—O3_1 | −57.4 (4) | O2_4—Cu4_4—O3_4—C4_4 | −17.0 (2) |
C4_1—O3_1—C5_1—C6_1 | 179.7 (3) | O4_4—Cu4_4—O3_4—C4_4 | 149.6 (2) |
Cu1_1—O3_1—C5_1—C6_1 | −50.2 (3) | O1_4—Cu4_4—O3_4—C4_4 | −40.9 (3) |
C7_1—O4_1—C6_1—C5_1 | −164.9 (3) | O7_4—Cu4_4—O3_4—C5_4 | −68.7 (3) |
Cu1_1—O4_1—C6_1—C5_1 | −43.5 (3) | O6_4—Cu4_4—O3_4—C5_4 | 110.9 (3) |
O3_1—C5_1—C6_1—O4_1 | 62.7 (4) | O5_4—Cu4_4—O3_4—C5_4 | 29.3 (3) |
C6_1—O4_1—C7_1—C8_1 | 176.5 (3) | O2_4—Cu4_4—O3_4—C5_4 | −149.0 (3) |
Cu1_1—O4_1—C7_1—C8_1 | 54.1 (3) | O4_4—Cu4_4—O3_4—C5_4 | 17.6 (2) |
C9_1—O5_1—C8_1—C7_1 | −155.4 (3) | O1_4—Cu4_4—O3_4—C5_4 | −172.8 (2) |
Cu1_1—O5_1—C8_1—C7_1 | 20.0 (4) | O7_4—Cu4_4—O4_4—C7_4 | −121.0 (2) |
O4_1—C7_1—C8_1—O5_1 | −48.0 (4) | O6_4—Cu4_4—O4_4—C7_4 | 57.8 (2) |
C8_1—O5_1—C9_1—C10_1 | −155.7 (3) | O5_4—Cu4_4—O4_4—C7_4 | −32.4 (2) |
Cu1_1—O5_1—C9_1—C10_1 | 28.9 (4) | O2_4—Cu4_4—O4_4—C7_4 | 162.5 (2) |
C1_1—O1_1—C10_1—C9_1 | 175.4 (3) | O3_4—Cu4_4—O4_4—C7_4 | 140.4 (2) |
Cu1_1—O1_1—C10_1—C9_1 | 53.4 (3) | O1_4—Cu4_4—O4_4—C7_4 | −29.1 (3) |
O5_1—C9_1—C10_1—O1_1 | −53.1 (4) | O7_4—Cu4_4—O4_4—C6_4 | 114.2 (3) |
O7_2—Cu2_2—O1_2—C1_2 | 64.1 (2) | O6_4—Cu4_4—O4_4—C6_4 | −67.1 (3) |
O6_2—Cu2_2—O1_2—C1_2 | −118.3 (2) | O5_4—Cu4_4—O4_4—C6_4 | −157.3 (3) |
O5_2—Cu2_2—O1_2—C1_2 | 152.3 (2) | O2_4—Cu4_4—O4_4—C6_4 | 37.7 (3) |
O2_2—Cu2_2—O1_2—C1_2 | −19.1 (2) | O3_4—Cu4_4—O4_4—C6_4 | 15.5 (2) |
O3_2—Cu2_2—O1_2—C1_2 | −40.9 (3) | O1_4—Cu4_4—O4_4—C6_4 | −154.0 (2) |
O4_2—Cu2_2—O1_2—C1_2 | 151.1 (2) | O7_4—Cu4_4—O5_4—C9_4 | −96.5 (3) |
O7_2—Cu2_2—O1_2—C10_2 | −59.6 (3) | O6_4—Cu4_4—O5_4—C9_4 | 83.2 (3) |
O6_2—Cu2_2—O1_2—C10_2 | 118.0 (2) | O2_4—Cu4_4—O5_4—C9_4 | −20.3 (3) |
O5_2—Cu2_2—O1_2—C10_2 | 28.6 (2) | O3_4—Cu4_4—O5_4—C9_4 | 162.4 (2) |
O2_2—Cu2_2—O1_2—C10_2 | −142.8 (2) | O4_4—Cu4_4—O5_4—C9_4 | 174.2 (3) |
O3_2—Cu2_2—O1_2—C10_2 | −164.6 (2) | O1_4—Cu4_4—O5_4—C9_4 | −3.6 (2) |
O4_2—Cu2_2—O1_2—C10_2 | 27.3 (3) | O7_4—Cu4_4—O5_4—C8_4 | 95.0 (3) |
O7_2—Cu2_2—O2_2—C3_2 | 118.6 (3) | O6_4—Cu4_4—O5_4—C8_4 | −85.3 (3) |
O6_2—Cu2_2—O2_2—C3_2 | −63.0 (3) | O2_4—Cu4_4—O5_4—C8_4 | 171.2 (2) |
O5_2—Cu2_2—O2_2—C3_2 | −162.6 (2) | O3_4—Cu4_4—O5_4—C8_4 | −6.1 (3) |
O3_2—Cu2_2—O2_2—C3_2 | 18.1 (2) | O4_4—Cu4_4—O5_4—C8_4 | 5.8 (2) |
O4_2—Cu2_2—O2_2—C3_2 | 41.3 (3) | O1_4—Cu4_4—O5_4—C8_4 | −172.1 (3) |
O1_2—Cu2_2—O2_2—C3_2 | −148.7 (3) | C10_4—O1_4—C1_4—C2_4 | −168.7 (3) |
O7_2—Cu2_2—O2_2—C2_2 | −107.4 (3) | Cu4_4—O1_4—C1_4—C2_4 | −46.0 (3) |
O6_2—Cu2_2—O2_2—C2_2 | 71.0 (3) | C3_4—O2_4—C2_4—C1_4 | −177.5 (3) |
O5_2—Cu2_2—O2_2—C2_2 | −28.6 (3) | Cu4_4—O2_4—C2_4—C1_4 | −44.2 (4) |
O3_2—Cu2_2—O2_2—C2_2 | 152.1 (3) | O1_4—C1_4—C2_4—O2_4 | 59.3 (4) |
O4_2—Cu2_2—O2_2—C2_2 | 175.3 (2) | C2_4—O2_4—C3_4—C4_4 | 178.3 (3) |
O1_2—Cu2_2—O2_2—C2_2 | −14.7 (2) | Cu4_4—O2_4—C3_4—C4_4 | 44.6 (4) |
O7_2—Cu2_2—O3_2—C4_2 | −66.2 (2) | C5_4—O3_4—C4_4—C3_4 | 175.5 (3) |
O6_2—Cu2_2—O3_2—C4_2 | 115.3 (2) | Cu4_4—O3_4—C4_4—C3_4 | 45.1 (3) |
O5_2—Cu2_2—O3_2—C4_2 | −164.5 (2) | O2_4—C3_4—C4_4—O3_4 | −57.4 (4) |
O2_2—Cu2_2—O3_2—C4_2 | 14.7 (2) | C4_4—O3_4—C5_4—C6_4 | −178.6 (3) |
O4_2—Cu2_2—O3_2—C4_2 | −151.0 (2) | Cu4_4—O3_4—C5_4—C6_4 | −47.3 (4) |
O1_2—Cu2_2—O3_2—C4_2 | 36.6 (3) | C7_4—O4_4—C6_4—C5_4 | −165.9 (3) |
O7_2—Cu2_2—O3_2—C5_2 | 64.6 (3) | Cu4_4—O4_4—C6_4—C5_4 | −44.8 (3) |
O6_2—Cu2_2—O3_2—C5_2 | −113.9 (3) | O3_4—C5_4—C6_4—O4_4 | 61.5 (4) |
O5_2—Cu2_2—O3_2—C5_2 | −33.8 (3) | C6_4—O4_4—C7_4—C8_4 | 175.5 (3) |
O2_2—Cu2_2—O3_2—C5_2 | 145.5 (3) | Cu4_4—O4_4—C7_4—C8_4 | 53.6 (3) |
O4_2—Cu2_2—O3_2—C5_2 | −20.2 (2) | C9_4—O5_4—C8_4—C7_4 | −148.5 (3) |
O1_2—Cu2_2—O3_2—C5_2 | 167.3 (2) | Cu4_4—O5_4—C8_4—C7_4 | 20.4 (4) |
O7_2—Cu2_2—O4_2—C7_2 | 121.8 (2) | O4_4—C7_4—C8_4—O5_4 | −48.1 (4) |
O6_2—Cu2_2—O4_2—C7_2 | −55.7 (2) | C8_4—O5_4—C9_4—C10_4 | −159.5 (3) |
O5_2—Cu2_2—O4_2—C7_2 | 32.5 (2) | Cu4_4—O5_4—C9_4—C10_4 | 31.4 (4) |
O2_2—Cu2_2—O4_2—C7_2 | −162.1 (2) | C1_4—O1_4—C10_4—C9_4 | 173.7 (3) |
O3_2—Cu2_2—O4_2—C7_2 | −138.9 (2) | Cu4_4—O1_4—C10_4—C9_4 | 50.5 (3) |
O1_2—Cu2_2—O4_2—C7_2 | 33.8 (3) | O5_4—C9_4—C10_4—O1_4 | −52.7 (4) |
O7_2—Cu2_2—O4_2—C6_2 | −113.4 (3) | O7_5—Cu5_5—O1_5—C1_5 | 63.3 (2) |
O6_2—Cu2_2—O4_2—C6_2 | 69.1 (3) | O6_5—Cu5_5—O1_5—C1_5 | −119.1 (2) |
O5_2—Cu2_2—O4_2—C6_2 | 157.3 (3) | O5_5—Cu5_5—O1_5—C1_5 | 152.5 (2) |
O2_2—Cu2_2—O4_2—C6_2 | −37.3 (3) | O2_5—Cu5_5—O1_5—C1_5 | −18.1 (2) |
O3_2—Cu2_2—O4_2—C6_2 | −14.2 (2) | O3_5—Cu5_5—O1_5—C1_5 | −39.5 (3) |
O1_2—Cu2_2—O4_2—C6_2 | 158.5 (2) | O4_5—Cu5_5—O1_5—C1_5 | 150.3 (2) |
O7_2—Cu2_2—O5_2—C9_2 | 92.9 (3) | O7_5—Cu5_5—O1_5—C10_5 | −60.9 (3) |
O6_2—Cu2_2—O5_2—C9_2 | −87.0 (3) | O6_5—Cu5_5—O1_5—C10_5 | 116.6 (3) |
O2_2—Cu2_2—O5_2—C9_2 | 15.6 (3) | O5_5—Cu5_5—O1_5—C10_5 | 28.3 (2) |
O3_2—Cu2_2—O5_2—C9_2 | −165.5 (2) | O2_5—Cu5_5—O1_5—C10_5 | −142.3 (3) |
O4_2—Cu2_2—O5_2—C9_2 | −179.3 (3) | O3_5—Cu5_5—O1_5—C10_5 | −163.7 (2) |
O1_2—Cu2_2—O5_2—C9_2 | 1.5 (3) | O4_5—Cu5_5—O1_5—C10_5 | 26.1 (3) |
O7_2—Cu2_2—O5_2—C8_2 | −93.5 (3) | O7_5—Cu5_5—O2_5—C2_5 | −107.8 (3) |
O6_2—Cu2_2—O5_2—C8_2 | 86.5 (3) | O6_5—Cu5_5—O2_5—C2_5 | 70.6 (3) |
O2_2—Cu2_2—O5_2—C8_2 | −170.8 (2) | O5_5—Cu5_5—O2_5—C2_5 | −30.1 (3) |
O3_2—Cu2_2—O5_2—C8_2 | 8.0 (3) | O3_5—Cu5_5—O2_5—C2_5 | 151.9 (3) |
O4_2—Cu2_2—O5_2—C8_2 | −5.7 (3) | O1_5—Cu5_5—O2_5—C2_5 | −14.9 (2) |
O1_2—Cu2_2—O5_2—C8_2 | 175.1 (3) | O4_5—Cu5_5—O2_5—C2_5 | 176.7 (2) |
C10_2—O1_2—C1_2—C2_2 | 168.3 (3) | O7_5—Cu5_5—O2_5—C3_5 | 118.3 (3) |
Cu2_2—O1_2—C1_2—C2_2 | 47.5 (3) | O6_5—Cu5_5—O2_5—C3_5 | −63.3 (3) |
C3_2—O2_2—C2_2—C1_2 | 178.5 (3) | O5_5—Cu5_5—O2_5—C3_5 | −164.1 (2) |
Cu2_2—O2_2—C2_2—C1_2 | 44.0 (4) | O3_5—Cu5_5—O2_5—C3_5 | 18.0 (2) |
O1_2—C1_2—C2_2—O2_2 | −60.3 (4) | O1_5—Cu5_5—O2_5—C3_5 | −148.8 (3) |
C2_2—O2_2—C3_2—C4_2 | 179.8 (3) | O4_5—Cu5_5—O2_5—C3_5 | 42.8 (3) |
Cu2_2—O2_2—C3_2—C4_2 | −45.8 (4) | O7_5—Cu5_5—O3_5—C4_5 | −64.5 (2) |
C5_2—O3_2—C4_2—C3_2 | −171.7 (3) | O6_5—Cu5_5—O3_5—C4_5 | 117.0 (2) |
Cu2_2—O3_2—C4_2—C3_2 | −42.7 (3) | O5_5—Cu5_5—O3_5—C4_5 | −163.3 (2) |
O2_2—C3_2—C4_2—O3_2 | 56.4 (4) | O2_5—Cu5_5—O3_5—C4_5 | 14.6 (2) |
C4_2—O3_2—C5_2—C6_2 | −180.0 (3) | O1_5—Cu5_5—O3_5—C4_5 | 36.0 (3) |
Cu2_2—O3_2—C5_2—C6_2 | 50.2 (3) | O4_5—Cu5_5—O3_5—C4_5 | −150.2 (2) |
C7_2—O4_2—C6_2—C5_2 | 166.4 (3) | O7_5—Cu5_5—O3_5—C5_5 | 64.9 (3) |
Cu2_2—O4_2—C6_2—C5_2 | 44.8 (3) | O6_5—Cu5_5—O3_5—C5_5 | −113.6 (3) |
O3_2—C5_2—C6_2—O4_2 | −62.9 (4) | O5_5—Cu5_5—O3_5—C5_5 | −33.8 (3) |
C6_2—O4_2—C7_2—C8_2 | −176.6 (3) | O2_5—Cu5_5—O3_5—C5_5 | 144.1 (3) |
Cu2_2—O4_2—C7_2—C8_2 | −53.7 (3) | O1_5—Cu5_5—O3_5—C5_5 | 165.5 (2) |
C9_2—O5_2—C8_2—C7_2 | 153.2 (3) | O4_5—Cu5_5—O3_5—C5_5 | −20.7 (2) |
Cu2_2—O5_2—C8_2—C7_2 | −20.6 (4) | O7_5—Cu5_5—O4_5—C6_5 | −111.7 (3) |
O4_2—C7_2—C8_2—O5_2 | 48.2 (4) | O6_5—Cu5_5—O4_5—C6_5 | 70.7 (3) |
C8_2—O5_2—C9_2—C10_2 | 156.4 (3) | O5_5—Cu5_5—O4_5—C6_5 | 158.3 (3) |
Cu2_2—O5_2—C9_2—C10_2 | −29.7 (4) | O2_5—Cu5_5—O4_5—C6_5 | −38.2 (3) |
C1_2—O1_2—C10_2—C9_2 | −173.9 (3) | O3_5—Cu5_5—O4_5—C6_5 | −13.5 (2) |
Cu2_2—O1_2—C10_2—C9_2 | −52.6 (3) | O1_5—Cu5_5—O4_5—C6_5 | 160.4 (2) |
O5_2—C9_2—C10_2—O1_2 | 53.0 (4) | O7_5—Cu5_5—O4_5—C7_5 | 122.8 (2) |
O7_3—Cu3_3—O1_3—C1_3 | −63.0 (2) | O6_5—Cu5_5—O4_5—C7_5 | −54.8 (2) |
O6_3—Cu3_3—O1_3—C1_3 | 119.8 (2) | O5_5—Cu5_5—O4_5—C7_5 | 32.7 (2) |
O5_3—Cu3_3—O1_3—C1_3 | −150.8 (2) | O2_5—Cu5_5—O4_5—C7_5 | −163.7 (2) |
O2_3—Cu3_3—O1_3—C1_3 | 18.5 (2) | O3_5—Cu5_5—O4_5—C7_5 | −139.0 (2) |
O3_3—Cu3_3—O1_3—C1_3 | 41.3 (3) | O1_5—Cu5_5—O4_5—C7_5 | 34.9 (3) |
O4_3—Cu3_3—O1_3—C1_3 | −152.3 (2) | O7_5—Cu5_5—O5_5—C8_5 | −95.2 (3) |
O7_3—Cu3_3—O1_3—C10_3 | 61.2 (2) | O6_5—Cu5_5—O5_5—C8_5 | 84.8 (3) |
O6_3—Cu3_3—O1_3—C10_3 | −116.0 (2) | O2_5—Cu5_5—O5_5—C8_5 | −170.5 (2) |
O5_3—Cu3_3—O1_3—C10_3 | −26.6 (2) | O3_5—Cu5_5—O5_5—C8_5 | 6.1 (3) |
O2_3—Cu3_3—O1_3—C10_3 | 142.7 (2) | O1_5—Cu5_5—O5_5—C8_5 | 174.2 (3) |
O3_3—Cu3_3—O1_3—C10_3 | 165.5 (2) | O4_5—Cu5_5—O5_5—C8_5 | −7.2 (3) |
O4_3—Cu3_3—O1_3—C10_3 | −28.1 (3) | O7_5—Cu5_5—O5_5—C9_5 | 92.7 (3) |
O7_3—Cu3_3—O2_3—C2_3 | 108.3 (3) | O6_5—Cu5_5—O5_5—C9_5 | −87.2 (3) |
O6_3—Cu3_3—O2_3—C2_3 | −70.4 (3) | O2_5—Cu5_5—O5_5—C9_5 | 17.4 (3) |
O5_3—Cu3_3—O2_3—C2_3 | 32.0 (3) | O3_5—Cu5_5—O5_5—C9_5 | −165.9 (2) |
O3_3—Cu3_3—O2_3—C2_3 | −151.0 (3) | O1_5—Cu5_5—O5_5—C9_5 | 2.1 (3) |
O4_3—Cu3_3—O2_3—C2_3 | −174.7 (2) | O4_5—Cu5_5—O5_5—C9_5 | −179.3 (3) |
O1_3—Cu3_3—O2_3—C2_3 | 14.7 (2) | C10_5—O1_5—C1_5—C2_5 | 167.1 (3) |
O7_3—Cu3_3—O2_3—C3_3 | −117.1 (3) | Cu5_5—O1_5—C1_5—C2_5 | 46.2 (3) |
O6_3—Cu3_3—O2_3—C3_3 | 64.2 (3) | C3_5—O2_5—C2_5—C1_5 | 177.4 (3) |
O5_3—Cu3_3—O2_3—C3_3 | 166.6 (2) | Cu5_5—O2_5—C2_5—C1_5 | 44.0 (4) |
O3_3—Cu3_3—O2_3—C3_3 | −16.4 (2) | O1_5—C1_5—C2_5—O2_5 | −59.6 (4) |
O4_3—Cu3_3—O2_3—C3_3 | −40.1 (3) | C2_5—O2_5—C3_5—C4_5 | −179.3 (3) |
O1_3—Cu3_3—O2_3—C3_3 | 149.3 (3) | Cu5_5—O2_5—C3_5—C4_5 | −45.8 (3) |
O7_3—Cu3_3—O3_3—C4_3 | 63.6 (2) | C5_5—O3_5—C4_5—C3_5 | −171.3 (3) |
O6_3—Cu3_3—O3_3—C4_3 | −118.3 (2) | Cu5_5—O3_5—C4_5—C3_5 | −43.3 (4) |
O5_3—Cu3_3—O3_3—C4_3 | 161.3 (2) | O2_5—C3_5—C4_5—O3_5 | 57.0 (4) |
O2_3—Cu3_3—O3_3—C4_3 | −15.6 (2) | C4_5—O3_5—C5_5—C6_5 | 179.7 (3) |
O4_3—Cu3_3—O3_3—C4_3 | 150.1 (2) | Cu5_5—O3_5—C5_5—C6_5 | 50.5 (3) |
O1_3—Cu3_3—O3_3—C4_3 | −38.4 (3) | C7_5—O4_5—C6_5—C5_5 | 165.5 (3) |
O7_3—Cu3_3—O3_3—C5_3 | −66.9 (2) | Cu5_5—O4_5—C6_5—C5_5 | 43.7 (4) |
O6_3—Cu3_3—O3_3—C5_3 | 111.2 (2) | O3_5—C5_5—C6_5—O4_5 | −62.8 (4) |
O5_3—Cu3_3—O3_3—C5_3 | 30.8 (3) | C6_5—O4_5—C7_5—C8_5 | −175.7 (3) |
O2_3—Cu3_3—O3_3—C5_3 | −146.1 (2) | Cu5_5—O4_5—C7_5—C8_5 | −52.8 (3) |
O4_3—Cu3_3—O3_3—C5_3 | 19.5 (2) | C9_5—O5_5—C8_5—C7_5 | 154.0 (3) |
O1_3—Cu3_3—O3_3—C5_3 | −169.0 (2) | Cu5_5—O5_5—C8_5—C7_5 | −18.3 (4) |
O7_3—Cu3_3—O4_3—C7_3 | −122.4 (2) | O4_5—C7_5—C8_5—O5_5 | 46.4 (4) |
O6_3—Cu3_3—O4_3—C7_3 | 55.2 (2) | C8_5—O5_5—C9_5—C10_5 | 156.6 (3) |
O5_3—Cu3_3—O4_3—C7_3 | −33.8 (2) | Cu5_5—O5_5—C9_5—C10_5 | −30.9 (4) |
O2_3—Cu3_3—O4_3—C7_3 | 162.7 (2) | C1_5—O1_5—C10_5—C9_5 | −174.8 (3) |
O3_3—Cu3_3—O4_3—C7_3 | 139.2 (2) | Cu5_5—O1_5—C10_5—C9_5 | −52.7 (3) |
O1_3—Cu3_3—O4_3—C7_3 | −32.2 (3) | O5_5—C9_5—C10_5—O1_5 | 54.3 (4) |
O7_3—Cu3_3—O4_3—C6_3 | 112.4 (2) |
(C10H24O7Zn2+)·2(NO3−) | F(000) = 2784 |
Mr = 445.68 | Dx = 1.653 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
a = 14.721 (3) Å | Cell parameters from 12798 reflections |
b = 14.077 (3) Å | θ = 1.0–27.5° |
c = 26.111 (5) Å | µ = 1.44 mm−1 |
β = 96.83 (3)° | T = 294 K |
V = 5372.4 (18) Å3 | Block, colourless |
Z = 12 | 0.30 × 0.20 × 0.10 mm |
Nonius KappaCCD diffractometer | 9469 independent reflections |
Radiation source: fine-focus sealed tube | 4071 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.047 |
Detector resolution: 18 pixels mm-1 | θmax = 25.0°, θmin = 1.4° |
ω scans at fixed χ = 55° | h = −17→17 |
Absorption correction: multi-scan SCALEPACK (Otwinowski & Minor, 1997) | k = −16→16 |
Tmin = 0.672, Tmax = 0.869 | l = −31→30 |
18511 measured reflections |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.040 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.107 | H 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 parameters | Δρmax = 0.33 e Å−3 |
18 restraints | Δρmin = −0.54 e Å−3 |
(C10H24O7Zn2+)·2(NO3−) | V = 5372.4 (18) Å3 |
Mr = 445.68 | Z = 12 |
Monoclinic, P21/c | Mo Kα radiation |
a = 14.721 (3) Å | µ = 1.44 mm−1 |
b = 14.077 (3) Å | T = 294 K |
c = 26.111 (5) Å | 0.30 × 0.20 × 0.10 mm |
β = 96.83 (3)° |
Nonius KappaCCD diffractometer | 9469 independent reflections |
Absorption correction: multi-scan SCALEPACK (Otwinowski & Minor, 1997) | 4071 reflections with I > 2σ(I) |
Tmin = 0.672, Tmax = 0.869 | Rint = 0.047 |
18511 measured reflections |
R[F2 > 2σ(F2)] = 0.040 | 18 restraints |
wR(F2) = 0.107 | H atoms treated by a mixture of independent and constrained refinement |
S = 0.91 | Δρmax = 0.33 e Å−3 |
9469 reflections | Δρmin = −0.54 e Å−3 |
740 parameters |
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. |
x | y | z | Uiso*/Ueq | ||
Zn1_1 | 0.25639 (2) | 0.50024 (3) | 0.008039 (14) | 0.03394 (15) | |
O1_1 | 0.37862 (15) | 0.53106 (17) | −0.03517 (9) | 0.0400 (7) | |
O2_1 | 0.34282 (17) | 0.60352 (18) | 0.05484 (9) | 0.0433 (7) | |
O3_1 | 0.20413 (17) | 0.50920 (19) | 0.08430 (9) | 0.0451 (7) | |
O4_1 | 0.11798 (17) | 0.4266 (2) | −0.00054 (10) | 0.0550 (8) | |
O5_1 | 0.23381 (16) | 0.43403 (17) | −0.06645 (8) | 0.0432 (7) | |
O6_1 | 0.3207 (2) | 0.3824 (2) | 0.03582 (10) | 0.0549 (9) | |
H6W1_1 | 0.340 (3) | 0.344 (3) | 0.0182 (12) | 0.082* | |
H6W2_1 | 0.338 (3) | 0.369 (3) | 0.0634 (8) | 0.082* | |
O7_1 | 0.1932 (2) | 0.6164 (2) | −0.02193 (11) | 0.0566 (9) | |
H7W1_1 | 0.177 (3) | 0.660 (2) | −0.0082 (13) | 0.085* | |
H7W2_1 | 0.168 (3) | 0.618 (3) | −0.0505 (9) | 0.085* | |
C1_1 | 0.4239 (3) | 0.6167 (3) | −0.01702 (14) | 0.0534 (12) | |
H1A_1 | 0.3882 | 0.6717 | −0.0295 | 0.064* | |
H1B_1 | 0.4836 | 0.6208 | −0.0291 | 0.064* | |
C2_1 | 0.4336 (2) | 0.6133 (3) | 0.04065 (14) | 0.0539 (12) | |
H2A_1 | 0.4713 | 0.5597 | 0.0533 | 0.065* | |
H2B_1 | 0.4619 | 0.6711 | 0.0551 | 0.065* | |
C3_1 | 0.3375 (3) | 0.5973 (3) | 0.10889 (13) | 0.0472 (11) | |
H3A_1 | 0.3639 | 0.6534 | 0.1264 | 0.057* | |
H3B_1 | 0.3700 | 0.5417 | 0.1233 | 0.057* | |
C4_1 | 0.2381 (3) | 0.5902 (3) | 0.11446 (13) | 0.0479 (12) | |
H4A_1 | 0.2292 | 0.5814 | 0.1504 | 0.057* | |
H4B_1 | 0.2063 | 0.6475 | 0.1018 | 0.057* | |
C5_1 | 0.1071 (3) | 0.4961 (3) | 0.08094 (15) | 0.0662 (14) | |
H5A_1 | 0.0753 | 0.5511 | 0.0652 | 0.079* | |
H5B_1 | 0.0884 | 0.4867 | 0.1150 | 0.079* | |
C6_1 | 0.0865 (3) | 0.4101 (3) | 0.04838 (15) | 0.0687 (14) | |
H6A_1 | 0.1171 | 0.3551 | 0.0648 | 0.082* | |
H6B_1 | 0.0212 | 0.3980 | 0.0439 | 0.082* | |
C7_1 | 0.1174 (3) | 0.3474 (3) | −0.03417 (16) | 0.0615 (14) | |
H7A_1 | 0.0552 | 0.3248 | −0.0430 | 0.074* | |
H7B_1 | 0.1535 | 0.2961 | −0.0173 | 0.074* | |
C8_1 | 0.1564 (3) | 0.3771 (3) | −0.08153 (15) | 0.0571 (13) | |
H8A_1 | 0.1738 | 0.3218 | −0.1002 | 0.069* | |
H8B_1 | 0.1114 | 0.4129 | −0.1039 | 0.069* | |
C9_1 | 0.3018 (3) | 0.4384 (3) | −0.10109 (13) | 0.0466 (12) | |
H9A_1 | 0.2736 | 0.4373 | −0.1366 | 0.056* | |
H9B_1 | 0.3435 | 0.3851 | −0.0956 | 0.056* | |
C10_1 | 0.3518 (3) | 0.5302 (3) | −0.08952 (13) | 0.0480 (12) | |
H10A_1 | 0.4051 | 0.5337 | −0.1080 | 0.058* | |
H10B_1 | 0.3122 | 0.5837 | −0.0996 | 0.058* | |
Zn2_2 | 0.24799 (3) | 0.49900 (4) | 0.329601 (15) | 0.03359 (13) | |
O1_2 | 0.12221 (15) | 0.47414 (18) | 0.37033 (8) | 0.0428 (7) | |
O2_2 | 0.15960 (16) | 0.39856 (18) | 0.28151 (9) | 0.0429 (7) | |
O3_2 | 0.30214 (17) | 0.48850 (18) | 0.25383 (9) | 0.0438 (7) | |
O4_2 | 0.38795 (16) | 0.56802 (18) | 0.33992 (9) | 0.0484 (7) | |
O5_2 | 0.27042 (17) | 0.56333 (18) | 0.40443 (9) | 0.0461 (7) | |
O6_2 | 0.1899 (2) | 0.6199 (2) | 0.30172 (10) | 0.0525 (9) | |
H6W1_2 | 0.180 (3) | 0.662 (2) | 0.3192 (12) | 0.079* | |
H6W2_2 | 0.162 (3) | 0.630 (3) | 0.2754 (9) | 0.079* | |
O7_2 | 0.3064 (2) | 0.3798 (2) | 0.35995 (10) | 0.0517 (9) | |
H7W1_2 | 0.341 (2) | 0.382 (3) | 0.3853 (11) | 0.078* | |
H7W2_2 | 0.320 (3) | 0.335 (2) | 0.3449 (13) | 0.078* | |
C1_2 | 0.0741 (3) | 0.3900 (3) | 0.35154 (15) | 0.0587 (13) | |
H1A_2 | 0.0133 | 0.3889 | 0.3625 | 0.070* | |
H1B_2 | 0.1068 | 0.3337 | 0.3649 | 0.070* | |
C2_2 | 0.0678 (3) | 0.3922 (3) | 0.29415 (14) | 0.0568 (12) | |
H2A_2 | 0.0386 | 0.3350 | 0.2796 | 0.068* | |
H2B_2 | 0.0324 | 0.4467 | 0.2806 | 0.068* | |
C3_2 | 0.1685 (3) | 0.4025 (3) | 0.22763 (13) | 0.0512 (12) | |
H3A_2 | 0.1372 | 0.4580 | 0.2121 | 0.061* | |
H3B_2 | 0.1423 | 0.3462 | 0.2103 | 0.061* | |
C4_2 | 0.2690 (3) | 0.4082 (3) | 0.22342 (14) | 0.0470 (11) | |
H4A_2 | 0.2996 | 0.3506 | 0.2365 | 0.056* | |
H4B_2 | 0.2796 | 0.4168 | 0.1878 | 0.056* | |
C5_2 | 0.3994 (3) | 0.4998 (3) | 0.25869 (14) | 0.0580 (12) | |
H5A_2 | 0.4197 | 0.5083 | 0.2250 | 0.070* | |
H5B_2 | 0.4293 | 0.4441 | 0.2748 | 0.070* | |
C6_2 | 0.4219 (3) | 0.5859 (3) | 0.29149 (15) | 0.0621 (13) | |
H6A_2 | 0.4875 | 0.5961 | 0.2967 | 0.075* | |
H6B_2 | 0.3930 | 0.6418 | 0.2751 | 0.075* | |
C7_2 | 0.3890 (3) | 0.6494 (3) | 0.37258 (14) | 0.0552 (12) | |
H7A_2 | 0.3527 | 0.7002 | 0.3554 | 0.066* | |
H7B_2 | 0.4511 | 0.6721 | 0.3813 | 0.066* | |
C8_2 | 0.3493 (3) | 0.6189 (3) | 0.42021 (15) | 0.0534 (12) | |
H8A_2 | 0.3937 | 0.5817 | 0.4422 | 0.064* | |
H8B_2 | 0.3329 | 0.6740 | 0.4394 | 0.064* | |
C9_2 | 0.2000 (3) | 0.5627 (3) | 0.43743 (13) | 0.0477 (12) | |
H9A_2 | 0.1613 | 0.6183 | 0.4313 | 0.057* | |
H9B_2 | 0.2262 | 0.5626 | 0.4733 | 0.057* | |
C10_2 | 0.1458 (3) | 0.4742 (3) | 0.42501 (13) | 0.0499 (12) | |
H10A_2 | 0.1820 | 0.4185 | 0.4358 | 0.060* | |
H10B_2 | 0.0911 | 0.4741 | 0.4424 | 0.060* | |
Zn3_3 | 0.24668 (3) | 0.50009 (4) | 0.662990 (15) | 0.03384 (13) | |
O1_3 | 0.12502 (15) | 0.46772 (17) | 0.70618 (9) | 0.0400 (7) | |
O2_3 | 0.16325 (17) | 0.39291 (17) | 0.61753 (9) | 0.0443 (7) | |
O3_3 | 0.29734 (16) | 0.49300 (19) | 0.58657 (8) | 0.0437 (7) | |
O4_3 | 0.38113 (16) | 0.58110 (19) | 0.66953 (10) | 0.0515 (8) | |
O5_3 | 0.26854 (17) | 0.56726 (17) | 0.73712 (9) | 0.0457 (7) | |
O6_3 | 0.1788 (2) | 0.6146 (2) | 0.63397 (10) | 0.0539 (9) | |
H6W1_3 | 0.159 (3) | 0.652 (3) | 0.6513 (12) | 0.081* | |
H6W2_3 | 0.161 (3) | 0.627 (3) | 0.6062 (8) | 0.081* | |
O7_3 | 0.3164 (2) | 0.3880 (2) | 0.69295 (10) | 0.0547 (9) | |
H7W1_3 | 0.322 (3) | 0.339 (2) | 0.6801 (14) | 0.082* | |
H7W2_3 | 0.346 (3) | 0.385 (3) | 0.7197 (10) | 0.082* | |
C1_3 | 0.0811 (3) | 0.3800 (3) | 0.68894 (14) | 0.0577 (13) | |
H1A_3 | 0.0214 | 0.3752 | 0.7009 | 0.069* | |
H1B_3 | 0.1179 | 0.3261 | 0.7021 | 0.069* | |
C2_3 | 0.0719 (3) | 0.3816 (3) | 0.63100 (15) | 0.0618 (13) | |
H2A_3 | 0.0451 | 0.3228 | 0.6170 | 0.074* | |
H2B_3 | 0.0334 | 0.4341 | 0.6177 | 0.074* | |
C3_3 | 0.1693 (3) | 0.3974 (3) | 0.56317 (14) | 0.0528 (12) | |
H3A_3 | 0.1342 | 0.4506 | 0.5478 | 0.063* | |
H3B_3 | 0.1459 | 0.3394 | 0.5464 | 0.063* | |
C4_3 | 0.2684 (3) | 0.4095 (3) | 0.55773 (13) | 0.0495 (12) | |
H4A_3 | 0.3030 | 0.3545 | 0.5714 | 0.059* | |
H4B_3 | 0.2772 | 0.4172 | 0.5217 | 0.059* | |
C5_3 | 0.3919 (3) | 0.5154 (3) | 0.58773 (15) | 0.0615 (13) | |
H5A_3 | 0.4070 | 0.5268 | 0.5531 | 0.074* | |
H5B_3 | 0.4293 | 0.4634 | 0.6028 | 0.074* | |
C6_3 | 0.4079 (3) | 0.6024 (3) | 0.61974 (15) | 0.0671 (14) | |
H6A_3 | 0.4721 | 0.6200 | 0.6229 | 0.081* | |
H6B_3 | 0.3720 | 0.6548 | 0.6040 | 0.081* | |
C7_3 | 0.3784 (3) | 0.6606 (3) | 0.70279 (15) | 0.0610 (13) | |
H7A_3 | 0.3375 | 0.7087 | 0.6865 | 0.073* | |
H7B_3 | 0.4389 | 0.6881 | 0.7102 | 0.073* | |
C8_3 | 0.3451 (3) | 0.6272 (3) | 0.75123 (14) | 0.0542 (12) | |
H8A_3 | 0.3930 | 0.5924 | 0.7720 | 0.065* | |
H8B_3 | 0.3274 | 0.6809 | 0.7711 | 0.065* | |
C9_3 | 0.1995 (3) | 0.5638 (3) | 0.77106 (13) | 0.0431 (11) | |
H9A_3 | 0.1575 | 0.6167 | 0.7644 | 0.052* | |
H9B_3 | 0.2269 | 0.5671 | 0.8067 | 0.052* | |
C10_3 | 0.1505 (3) | 0.4719 (3) | 0.76089 (12) | 0.0464 (11) | |
H10A_3 | 0.1902 | 0.4191 | 0.7723 | 0.056* | |
H10B_3 | 0.0967 | 0.4695 | 0.7790 | 0.056* | |
N1_4 | 0.0998 (3) | 0.6804 (3) | −0.14263 (13) | 0.0446 (10) | |
O8_4 | 0.0938 (2) | 0.6068 (2) | −0.11711 (11) | 0.0643 (9) | |
O9_4 | 0.1691 (2) | 0.7310 (2) | −0.13169 (11) | 0.0751 (11) | |
O10_4 | 0.0428 (2) | 0.7026 (2) | −0.17813 (12) | 0.0864 (12) | |
N2_5 | 0.0822 (3) | 0.6868 (3) | 0.18384 (14) | 0.0448 (10) | |
O8_5 | 0.0677 (2) | 0.6160 (2) | 0.20891 (13) | 0.0814 (11) | |
O9_5 | 0.1461 (2) | 0.7387 (2) | 0.20027 (11) | 0.0796 (11) | |
O10_5 | 0.0379 (2) | 0.7038 (2) | 0.14229 (12) | 0.0854 (12) | |
N3_6 | 0.0865 (3) | 0.6853 (3) | 0.51585 (13) | 0.0468 (10) | |
O8_6 | 0.0592 (2) | 0.6142 (2) | 0.53519 (13) | 0.0934 (13) | |
O9_6 | 0.1610 (2) | 0.7196 (2) | 0.53458 (11) | 0.0776 (11) | |
O10_6 | 0.0445 (2) | 0.7232 (2) | 0.47798 (12) | 0.0774 (11) | |
N4_7 | 0.4217 (3) | 0.3129 (3) | 0.15481 (13) | 0.0437 (10) | |
O8_7 | 0.4484 (2) | 0.3820 (2) | 0.13277 (13) | 0.0940 (13) | |
O9_7 | 0.3503 (2) | 0.2723 (2) | 0.13543 (10) | 0.0732 (11) | |
O10_7 | 0.4605 (2) | 0.2831 (2) | 0.19575 (11) | 0.0704 (10) | |
N5_8 | 0.4087 (3) | 0.3186 (3) | 0.47942 (13) | 0.0431 (10) | |
O8_8 | 0.4152 (2) | 0.3896 (2) | 0.45245 (11) | 0.0652 (10) | |
O9_8 | 0.3444 (2) | 0.2619 (2) | 0.46782 (10) | 0.0674 (10) | |
O10_8 | 0.4619 (2) | 0.3030 (2) | 0.51853 (12) | 0.0800 (11) | |
N6_9 | 0.4010 (3) | 0.3199 (3) | 0.81318 (13) | 0.0438 (10) | |
O8_9 | 0.4164 (2) | 0.3926 (2) | 0.78925 (11) | 0.0698 (10) | |
O9_9 | 0.3242 (2) | 0.2813 (2) | 0.80245 (10) | 0.0610 (9) | |
O10_9 | 0.4553 (2) | 0.2878 (2) | 0.84787 (11) | 0.0736 (10) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1_1 | 0.0349 (3) | 0.0345 (4) | 0.0326 (2) | 0.0023 (3) | 0.0045 (2) | −0.0022 (3) |
O1_1 | 0.0395 (16) | 0.0445 (19) | 0.0366 (14) | −0.0069 (14) | 0.0064 (12) | −0.0028 (13) |
O2_1 | 0.0376 (17) | 0.050 (2) | 0.0417 (17) | −0.0009 (15) | 0.0034 (13) | −0.0061 (14) |
O3_1 | 0.0442 (18) | 0.050 (2) | 0.0431 (14) | −0.0012 (17) | 0.0135 (13) | −0.0104 (15) |
O4_1 | 0.0541 (19) | 0.061 (2) | 0.0530 (18) | −0.0202 (16) | 0.0193 (15) | −0.0135 (16) |
O5_1 | 0.0436 (17) | 0.0460 (19) | 0.0400 (16) | −0.0084 (15) | 0.0060 (13) | −0.0105 (14) |
O6_1 | 0.082 (2) | 0.044 (2) | 0.0373 (16) | 0.0194 (18) | 0.0030 (18) | 0.0024 (15) |
O7_1 | 0.072 (2) | 0.047 (2) | 0.0478 (18) | 0.0230 (18) | −0.0087 (17) | −0.0015 (16) |
C1_1 | 0.051 (3) | 0.052 (3) | 0.060 (3) | −0.015 (3) | 0.018 (2) | −0.012 (2) |
C2_1 | 0.038 (3) | 0.057 (3) | 0.065 (3) | −0.016 (2) | 0.002 (2) | −0.017 (2) |
C3_1 | 0.057 (3) | 0.044 (3) | 0.039 (2) | 0.000 (2) | −0.001 (2) | −0.012 (2) |
C4_1 | 0.068 (3) | 0.046 (3) | 0.031 (2) | 0.004 (3) | 0.009 (2) | −0.009 (2) |
C5_1 | 0.055 (3) | 0.096 (4) | 0.054 (3) | −0.014 (3) | 0.029 (2) | −0.017 (3) |
C6_1 | 0.065 (3) | 0.087 (4) | 0.060 (3) | −0.030 (3) | 0.034 (3) | −0.007 (3) |
C7_1 | 0.062 (3) | 0.057 (4) | 0.066 (3) | −0.028 (3) | 0.008 (3) | −0.008 (3) |
C8_1 | 0.062 (3) | 0.057 (3) | 0.052 (3) | −0.017 (3) | 0.001 (3) | −0.019 (3) |
C9_1 | 0.053 (3) | 0.058 (3) | 0.029 (2) | 0.007 (3) | 0.005 (2) | −0.003 (2) |
C10_1 | 0.050 (3) | 0.059 (3) | 0.036 (2) | 0.004 (3) | 0.012 (2) | 0.010 (2) |
Zn2_2 | 0.0345 (2) | 0.0325 (3) | 0.0342 (2) | 0.0012 (2) | 0.00574 (18) | −0.0021 (2) |
O1_2 | 0.0425 (16) | 0.0494 (19) | 0.0371 (15) | −0.0075 (14) | 0.0072 (12) | −0.0011 (13) |
O2_2 | 0.0417 (17) | 0.0480 (19) | 0.0396 (16) | −0.0017 (15) | 0.0079 (13) | −0.0026 (14) |
O3_2 | 0.0418 (17) | 0.0435 (19) | 0.0478 (15) | −0.0015 (15) | 0.0124 (13) | −0.0075 (14) |
O4_2 | 0.0484 (17) | 0.053 (2) | 0.0452 (16) | −0.0096 (15) | 0.0125 (14) | −0.0064 (14) |
O5_2 | 0.0424 (16) | 0.0523 (19) | 0.0451 (16) | −0.0114 (15) | 0.0112 (13) | −0.0159 (14) |
O6_2 | 0.077 (2) | 0.041 (2) | 0.0379 (17) | 0.0180 (18) | −0.0004 (17) | −0.0014 (14) |
O7_2 | 0.062 (2) | 0.045 (2) | 0.0445 (18) | 0.0207 (18) | −0.0063 (16) | −0.0057 (15) |
C1_2 | 0.046 (3) | 0.066 (3) | 0.065 (3) | −0.016 (3) | 0.012 (2) | −0.004 (3) |
C2_2 | 0.043 (3) | 0.068 (3) | 0.059 (3) | −0.015 (2) | 0.006 (2) | −0.013 (2) |
C3_2 | 0.071 (3) | 0.042 (3) | 0.039 (2) | −0.004 (2) | −0.001 (2) | −0.012 (2) |
C4_2 | 0.058 (3) | 0.045 (3) | 0.040 (2) | 0.009 (2) | 0.014 (2) | −0.003 (2) |
C5_2 | 0.050 (3) | 0.076 (4) | 0.052 (3) | −0.004 (3) | 0.022 (2) | −0.004 (3) |
C6_2 | 0.052 (3) | 0.075 (4) | 0.062 (3) | −0.018 (3) | 0.018 (2) | −0.005 (3) |
C7_2 | 0.059 (3) | 0.048 (3) | 0.058 (3) | −0.019 (3) | 0.008 (2) | −0.008 (2) |
C8_2 | 0.055 (3) | 0.052 (3) | 0.052 (3) | −0.009 (3) | 0.002 (2) | −0.016 (2) |
C9_2 | 0.055 (3) | 0.054 (3) | 0.036 (2) | 0.013 (3) | 0.015 (2) | −0.002 (2) |
C10_2 | 0.051 (3) | 0.063 (3) | 0.038 (2) | −0.012 (3) | 0.012 (2) | 0.003 (2) |
Zn3_3 | 0.0339 (2) | 0.0348 (3) | 0.0330 (2) | 0.0019 (2) | 0.00496 (18) | −0.0022 (2) |
O1_3 | 0.0379 (16) | 0.0427 (18) | 0.0402 (15) | −0.0056 (14) | 0.0077 (12) | −0.0036 (13) |
O2_3 | 0.0459 (17) | 0.0494 (19) | 0.0381 (16) | −0.0029 (15) | 0.0065 (13) | −0.0084 (14) |
O3_3 | 0.0423 (17) | 0.0486 (19) | 0.0417 (14) | −0.0037 (16) | 0.0114 (12) | −0.0061 (15) |
O4_3 | 0.0474 (17) | 0.064 (2) | 0.0449 (17) | −0.0152 (15) | 0.0106 (14) | −0.0079 (15) |
O5_3 | 0.0442 (17) | 0.0528 (19) | 0.0420 (16) | −0.0106 (15) | 0.0125 (13) | −0.0139 (14) |
O6_3 | 0.068 (2) | 0.055 (2) | 0.0384 (16) | 0.0270 (17) | 0.0046 (17) | 0.0006 (16) |
O7_3 | 0.067 (2) | 0.053 (2) | 0.0413 (17) | 0.0220 (19) | −0.0059 (16) | −0.0028 (15) |
C1_3 | 0.056 (3) | 0.056 (3) | 0.065 (3) | −0.025 (3) | 0.024 (2) | −0.017 (2) |
C2_3 | 0.049 (3) | 0.075 (4) | 0.064 (3) | −0.019 (3) | 0.013 (2) | −0.022 (3) |
C3_3 | 0.067 (3) | 0.048 (3) | 0.041 (3) | −0.003 (3) | −0.004 (2) | −0.019 (2) |
C4_3 | 0.059 (3) | 0.056 (3) | 0.033 (2) | 0.014 (3) | 0.003 (2) | 0.001 (2) |
C5_3 | 0.047 (3) | 0.092 (4) | 0.049 (3) | −0.016 (3) | 0.022 (2) | −0.008 (3) |
C6_3 | 0.066 (3) | 0.082 (4) | 0.056 (3) | −0.028 (3) | 0.019 (2) | −0.009 (3) |
C7_3 | 0.062 (3) | 0.061 (3) | 0.061 (3) | −0.023 (3) | 0.010 (2) | −0.010 (3) |
C8_3 | 0.056 (3) | 0.057 (3) | 0.049 (3) | −0.017 (3) | 0.003 (2) | −0.014 (2) |
C9_3 | 0.053 (3) | 0.048 (3) | 0.029 (2) | 0.007 (2) | 0.008 (2) | −0.002 (2) |
C10_3 | 0.046 (3) | 0.059 (3) | 0.035 (2) | −0.001 (2) | 0.0108 (19) | 0.002 (2) |
N1_4 | 0.052 (3) | 0.047 (3) | 0.035 (2) | 0.008 (2) | 0.009 (2) | −0.004 (2) |
O8_4 | 0.080 (2) | 0.051 (2) | 0.061 (2) | −0.0170 (19) | 0.0025 (17) | 0.0153 (17) |
O9_4 | 0.098 (3) | 0.063 (2) | 0.063 (2) | −0.033 (2) | 0.0045 (19) | −0.0025 (17) |
O10_4 | 0.082 (2) | 0.100 (3) | 0.071 (2) | 0.036 (2) | −0.017 (2) | 0.010 (2) |
N2_5 | 0.054 (3) | 0.036 (3) | 0.047 (2) | 0.004 (2) | 0.015 (2) | −0.002 (2) |
O8_5 | 0.101 (3) | 0.051 (2) | 0.097 (3) | −0.013 (2) | 0.032 (2) | 0.017 (2) |
O9_5 | 0.090 (3) | 0.085 (3) | 0.063 (2) | −0.041 (2) | 0.0059 (19) | −0.0125 (18) |
O10_5 | 0.088 (3) | 0.093 (3) | 0.068 (2) | 0.022 (2) | −0.019 (2) | 0.005 (2) |
N3_6 | 0.065 (3) | 0.036 (3) | 0.041 (2) | 0.005 (2) | 0.013 (2) | −0.004 (2) |
O8_6 | 0.114 (3) | 0.060 (3) | 0.113 (3) | −0.019 (2) | 0.040 (2) | 0.026 (2) |
O9_6 | 0.081 (2) | 0.089 (3) | 0.059 (2) | −0.023 (2) | −0.0111 (18) | −0.0110 (19) |
O10_6 | 0.069 (2) | 0.089 (3) | 0.072 (2) | 0.014 (2) | −0.0021 (18) | 0.0186 (19) |
N4_7 | 0.047 (3) | 0.041 (3) | 0.043 (2) | 0.002 (2) | 0.008 (2) | −0.007 (2) |
O8_7 | 0.122 (3) | 0.057 (3) | 0.111 (3) | −0.020 (2) | 0.049 (2) | 0.021 (2) |
O9_7 | 0.081 (2) | 0.081 (3) | 0.054 (2) | −0.017 (2) | −0.0087 (18) | −0.0126 (18) |
O10_7 | 0.070 (2) | 0.076 (2) | 0.060 (2) | 0.0118 (18) | −0.0146 (17) | 0.0106 (18) |
N5_8 | 0.050 (3) | 0.036 (3) | 0.045 (2) | 0.001 (2) | 0.009 (2) | −0.008 (2) |
O8_8 | 0.078 (2) | 0.054 (2) | 0.062 (2) | −0.0254 (19) | 0.0045 (17) | 0.0181 (17) |
O9_8 | 0.088 (2) | 0.057 (2) | 0.0551 (19) | −0.029 (2) | 0.0004 (17) | 0.0001 (17) |
O10_8 | 0.078 (2) | 0.080 (3) | 0.074 (2) | 0.016 (2) | −0.0255 (19) | 0.0056 (19) |
N6_9 | 0.046 (3) | 0.046 (3) | 0.040 (2) | −0.003 (2) | 0.010 (2) | −0.007 (2) |
O8_9 | 0.083 (2) | 0.060 (2) | 0.067 (2) | −0.023 (2) | 0.0121 (18) | 0.0127 (18) |
O9_9 | 0.065 (2) | 0.053 (2) | 0.0609 (19) | −0.0095 (18) | −0.0082 (16) | 0.0072 (16) |
O10_9 | 0.060 (2) | 0.091 (3) | 0.066 (2) | 0.015 (2) | −0.0085 (18) | 0.0084 (19) |
Zn1_1—O7_1 | 1.995 (3) | C5_2—H5A_2 | 0.9700 |
Zn1_1—O6_1 | 2.003 (3) | C5_2—H5B_2 | 0.9700 |
Zn1_1—O5_1 | 2.147 (2) | C6_2—H6A_2 | 0.9700 |
Zn1_1—O2_1 | 2.204 (2) | C6_2—H6B_2 | 0.9700 |
Zn1_1—O3_1 | 2.222 (2) | C7_2—C8_2 | 1.499 (5) |
Zn1_1—O4_1 | 2.273 (3) | C7_2—H7A_2 | 0.9700 |
Zn1_1—O1_1 | 2.276 (2) | C7_2—H7B_2 | 0.9700 |
O1_1—C10_1 | 1.427 (4) | C8_2—H8A_2 | 0.9700 |
O1_1—C1_1 | 1.431 (4) | C8_2—H8B_2 | 0.9700 |
O2_1—C3_1 | 1.425 (4) | C9_2—C10_2 | 1.494 (5) |
O2_1—C2_1 | 1.436 (4) | C9_2—H9A_2 | 0.9700 |
O3_1—C5_1 | 1.432 (4) | C9_2—H9B_2 | 0.9700 |
O3_1—C4_1 | 1.441 (4) | C10_2—H10A_2 | 0.9700 |
O4_1—C7_1 | 1.419 (4) | C10_2—H10B_2 | 0.9700 |
O4_1—C6_1 | 1.428 (4) | Zn3_3—O7_3 | 1.991 (3) |
O5_1—C8_1 | 1.410 (4) | Zn3_3—O6_3 | 1.998 (3) |
O5_1—C9_1 | 1.428 (4) | Zn3_3—O5_3 | 2.144 (2) |
O6_1—H6W1_1 | 0.78 (2) | Zn3_3—O2_3 | 2.202 (2) |
O6_1—H6W2_1 | 0.76 (2) | Zn3_3—O3_3 | 2.214 (2) |
O7_1—H7W1_1 | 0.76 (2) | Zn3_3—O4_3 | 2.273 (3) |
O7_1—H7W2_1 | 0.79 (2) | Zn3_3—O1_3 | 2.273 (2) |
C1_1—C2_1 | 1.496 (5) | O1_3—C10_3 | 1.434 (3) |
C1_1—H1A_1 | 0.9700 | O1_3—C1_3 | 1.441 (4) |
C1_1—H1B_1 | 0.9700 | O2_3—C3_3 | 1.434 (4) |
C2_1—H2A_1 | 0.9700 | O2_3—C2_3 | 1.439 (4) |
C2_1—H2B_1 | 0.9700 | O3_3—C5_3 | 1.423 (4) |
C3_1—C4_1 | 1.491 (5) | O3_3—C4_3 | 1.434 (4) |
C3_1—H3A_1 | 0.9700 | O4_3—C7_3 | 1.420 (4) |
C3_1—H3B_1 | 0.9700 | O4_3—C6_3 | 1.434 (4) |
C4_1—H4A_1 | 0.9700 | O5_3—C8_3 | 1.421 (4) |
C4_1—H4B_1 | 0.9700 | O5_3—C9_3 | 1.426 (4) |
C5_1—C6_1 | 1.490 (5) | O6_3—H6W1_3 | 0.77 (2) |
C5_1—H5A_1 | 0.9700 | O6_3—H6W2_3 | 0.76 (2) |
C5_1—H5B_1 | 0.9700 | O7_3—H7W1_3 | 0.77 (2) |
C6_1—H6A_1 | 0.9700 | O7_3—H7W2_3 | 0.78 (2) |
C6_1—H6B_1 | 0.9700 | C1_3—C2_3 | 1.503 (5) |
C7_1—C8_1 | 1.484 (5) | C1_3—H1A_3 | 0.9700 |
C7_1—H7A_1 | 0.9700 | C1_3—H1B_3 | 0.9700 |
C7_1—H7B_1 | 0.9700 | C2_3—H2A_3 | 0.9700 |
C8_1—H8A_1 | 0.9700 | C2_3—H2B_3 | 0.9700 |
C8_1—H8B_1 | 0.9700 | C3_3—C4_3 | 1.493 (5) |
C9_1—C10_1 | 1.499 (5) | C3_3—H3A_3 | 0.9700 |
C9_1—H9A_1 | 0.9700 | C3_3—H3B_3 | 0.9700 |
C9_1—H9B_1 | 0.9700 | C4_3—H4A_3 | 0.9700 |
C10_1—H10A_1 | 0.9700 | C4_3—H4B_3 | 0.9700 |
C10_1—H10B_1 | 0.9700 | C5_3—C6_3 | 1.486 (5) |
Zn2_2—O6_2 | 2.003 (3) | C5_3—H5A_3 | 0.9700 |
Zn2_2—O7_2 | 2.005 (3) | C5_3—H5B_3 | 0.9700 |
Zn2_2—O5_2 | 2.143 (2) | C6_3—H6A_3 | 0.9700 |
Zn2_2—O2_2 | 2.209 (2) | C6_3—H6B_3 | 0.9700 |
Zn2_2—O3_2 | 2.224 (2) | C7_3—C8_3 | 1.486 (5) |
Zn2_2—O4_2 | 2.265 (2) | C7_3—H7A_3 | 0.9700 |
Zn2_2—O1_2 | 2.269 (2) | C7_3—H7B_3 | 0.9700 |
O1_2—C10_2 | 1.429 (4) | C8_3—H8A_3 | 0.9700 |
O1_2—C1_2 | 1.437 (4) | C8_3—H8B_3 | 0.9700 |
O2_2—C3_2 | 1.429 (4) | C9_3—C10_3 | 1.490 (5) |
O2_2—C2_2 | 1.431 (4) | C9_3—H9A_3 | 0.9700 |
O3_2—C5_2 | 1.430 (4) | C9_3—H9B_3 | 0.9700 |
O3_2—C4_2 | 1.433 (4) | C10_3—H10A_3 | 0.9700 |
O4_2—C7_2 | 1.427 (4) | C10_3—H10B_3 | 0.9700 |
O4_2—C6_2 | 1.436 (4) | N1_4—O10_4 | 1.215 (4) |
O5_2—C8_2 | 1.420 (4) | N1_4—O8_4 | 1.240 (4) |
O5_2—C9_2 | 1.425 (4) | N1_4—O9_4 | 1.249 (4) |
O6_2—H6W1_2 | 0.77 (2) | N2_5—O10_5 | 1.221 (4) |
O6_2—H6W2_2 | 0.77 (2) | N2_5—O8_5 | 1.225 (4) |
O7_2—H7W1_2 | 0.79 (2) | N2_5—O9_5 | 1.228 (4) |
O7_2—H7W2_2 | 0.78 (2) | N3_6—O8_6 | 1.211 (4) |
C1_2—C2_2 | 1.491 (5) | N3_6—O10_6 | 1.224 (4) |
C1_2—H1A_2 | 0.9700 | N3_6—O9_6 | 1.244 (4) |
C1_2—H1B_2 | 0.9700 | N4_7—O8_7 | 1.220 (4) |
C2_2—H2A_2 | 0.9700 | N4_7—O10_7 | 1.225 (4) |
C2_2—H2B_2 | 0.9700 | N4_7—O9_7 | 1.249 (4) |
C3_2—C4_2 | 1.499 (5) | N5_8—O10_8 | 1.231 (4) |
C3_2—H3A_2 | 0.9700 | N5_8—O8_8 | 1.233 (4) |
C3_2—H3B_2 | 0.9700 | N5_8—O9_8 | 1.247 (4) |
C4_2—H4A_2 | 0.9700 | N6_9—O10_9 | 1.221 (4) |
C4_2—H4B_2 | 0.9700 | N6_9—O8_9 | 1.234 (4) |
C5_2—C6_2 | 1.498 (5) | N6_9—O9_9 | 1.255 (4) |
O7_1—Zn1_1—O6_1 | 178.14 (10) | O3_2—C4_2—C3_2 | 106.0 (3) |
O7_1—Zn1_1—O5_1 | 89.18 (10) | O3_2—C4_2—H4A_2 | 110.5 |
O6_1—Zn1_1—O5_1 | 89.08 (10) | C3_2—C4_2—H4A_2 | 110.5 |
O7_1—Zn1_1—O2_1 | 83.59 (12) | O3_2—C4_2—H4B_2 | 110.5 |
O6_1—Zn1_1—O2_1 | 97.41 (12) | C3_2—C4_2—H4B_2 | 110.5 |
O5_1—Zn1_1—O2_1 | 143.69 (10) | H4A_2—C4_2—H4B_2 | 108.7 |
O7_1—Zn1_1—O3_1 | 96.31 (11) | O3_2—C5_2—C6_2 | 107.0 (3) |
O6_1—Zn1_1—O3_1 | 85.49 (11) | O3_2—C5_2—H5A_2 | 110.3 |
O5_1—Zn1_1—O3_1 | 143.49 (10) | C6_2—C5_2—H5A_2 | 110.3 |
O2_1—Zn1_1—O3_1 | 72.80 (10) | O3_2—C5_2—H5B_2 | 110.3 |
O7_1—Zn1_1—O4_1 | 87.96 (13) | C6_2—C5_2—H5B_2 | 110.3 |
O6_1—Zn1_1—O4_1 | 92.12 (12) | H5A_2—C5_2—H5B_2 | 108.6 |
O5_1—Zn1_1—O4_1 | 70.88 (10) | O4_2—C6_2—C5_2 | 106.6 (3) |
O2_1—Zn1_1—O4_1 | 143.82 (10) | O4_2—C6_2—H6A_2 | 110.4 |
O3_1—Zn1_1—O4_1 | 73.28 (9) | C5_2—C6_2—H6A_2 | 110.4 |
O7_1—Zn1_1—O1_1 | 90.50 (12) | O4_2—C6_2—H6B_2 | 110.4 |
O6_1—Zn1_1—O1_1 | 88.30 (11) | C5_2—C6_2—H6B_2 | 110.4 |
O5_1—Zn1_1—O1_1 | 71.34 (9) | H6A_2—C6_2—H6B_2 | 108.6 |
O2_1—Zn1_1—O1_1 | 73.19 (9) | O4_2—C7_2—C8_2 | 106.7 (3) |
O3_1—Zn1_1—O1_1 | 144.26 (9) | O4_2—C7_2—H7A_2 | 110.4 |
O4_1—Zn1_1—O1_1 | 142.20 (10) | C8_2—C7_2—H7A_2 | 110.4 |
C10_1—O1_1—C1_1 | 113.6 (3) | O4_2—C7_2—H7B_2 | 110.4 |
C10_1—O1_1—Zn1_1 | 110.5 (2) | C8_2—C7_2—H7B_2 | 110.4 |
C1_1—O1_1—Zn1_1 | 111.2 (2) | H7A_2—C7_2—H7B_2 | 108.6 |
C3_1—O2_1—C2_1 | 115.1 (3) | O5_2—C8_2—C7_2 | 107.6 (3) |
C3_1—O2_1—Zn1_1 | 114.4 (2) | O5_2—C8_2—H8A_2 | 110.2 |
C2_1—O2_1—Zn1_1 | 114.5 (2) | C7_2—C8_2—H8A_2 | 110.2 |
C5_1—O3_1—C4_1 | 114.4 (3) | O5_2—C8_2—H8B_2 | 110.2 |
C5_1—O3_1—Zn1_1 | 112.8 (2) | C7_2—C8_2—H8B_2 | 110.2 |
C4_1—O3_1—Zn1_1 | 113.6 (2) | H8A_2—C8_2—H8B_2 | 108.5 |
C7_1—O4_1—C6_1 | 116.5 (3) | O5_2—C9_2—C10_2 | 106.4 (3) |
C7_1—O4_1—Zn1_1 | 111.0 (2) | O5_2—C9_2—H9A_2 | 110.5 |
C6_1—O4_1—Zn1_1 | 111.6 (2) | C10_2—C9_2—H9A_2 | 110.5 |
C8_1—O5_1—C9_1 | 116.9 (3) | O5_2—C9_2—H9B_2 | 110.5 |
C8_1—O5_1—Zn1_1 | 122.2 (2) | C10_2—C9_2—H9B_2 | 110.5 |
C9_1—O5_1—Zn1_1 | 120.7 (2) | H9A_2—C9_2—H9B_2 | 108.6 |
Zn1_1—O6_1—H6W1_1 | 123 (3) | O1_2—C10_2—C9_2 | 106.1 (3) |
Zn1_1—O6_1—H6W2_1 | 130 (3) | O1_2—C10_2—H10A_2 | 110.5 |
H6W1_1—O6_1—H6W2_1 | 106 (3) | C9_2—C10_2—H10A_2 | 110.5 |
Zn1_1—O7_1—H7W1_1 | 129 (3) | O1_2—C10_2—H10B_2 | 110.5 |
Zn1_1—O7_1—H7W2_1 | 123 (3) | C9_2—C10_2—H10B_2 | 110.5 |
H7W1_1—O7_1—H7W2_1 | 106 (3) | H10A_2—C10_2—H10B_2 | 108.7 |
O1_1—C1_1—C2_1 | 106.9 (3) | O7_3—Zn3_3—O6_3 | 178.62 (14) |
O1_1—C1_1—H1A_1 | 110.3 | O7_3—Zn3_3—O5_3 | 88.84 (10) |
C2_1—C1_1—H1A_1 | 110.3 | O6_3—Zn3_3—O5_3 | 90.06 (11) |
O1_1—C1_1—H1B_1 | 110.3 | O7_3—Zn3_3—O2_3 | 84.10 (11) |
C2_1—C1_1—H1B_1 | 110.3 | O6_3—Zn3_3—O2_3 | 97.28 (11) |
H1A_1—C1_1—H1B_1 | 108.6 | O5_3—Zn3_3—O2_3 | 143.45 (10) |
O2_1—C2_1—C1_1 | 106.4 (3) | O7_3—Zn3_3—O3_3 | 96.04 (11) |
O2_1—C2_1—H2A_1 | 110.4 | O6_3—Zn3_3—O3_3 | 84.35 (11) |
C1_1—C2_1—H2A_1 | 110.4 | O5_3—Zn3_3—O3_3 | 143.43 (10) |
O2_1—C2_1—H2B_1 | 110.4 | O2_3—Zn3_3—O3_3 | 73.10 (9) |
C1_1—C2_1—H2B_1 | 110.4 | O7_3—Zn3_3—O4_3 | 87.96 (12) |
H2A_1—C2_1—H2B_1 | 108.6 | O6_3—Zn3_3—O4_3 | 90.89 (13) |
O2_1—C3_1—C4_1 | 105.7 (3) | O5_3—Zn3_3—O4_3 | 71.04 (10) |
O2_1—C3_1—H3A_1 | 110.6 | O2_3—Zn3_3—O4_3 | 144.02 (10) |
C4_1—C3_1—H3A_1 | 110.6 | O3_3—Zn3_3—O4_3 | 72.94 (10) |
O2_1—C3_1—H3B_1 | 110.6 | O7_3—Zn3_3—O1_3 | 92.64 (12) |
C4_1—C3_1—H3B_1 | 110.6 | O6_3—Zn3_3—O1_3 | 87.80 (12) |
H3A_1—C3_1—H3B_1 | 108.7 | O5_3—Zn3_3—O1_3 | 71.52 (9) |
O3_1—C4_1—C3_1 | 106.3 (3) | O2_3—Zn3_3—O1_3 | 73.04 (9) |
O3_1—C4_1—H4A_1 | 110.5 | O3_3—Zn3_3—O1_3 | 143.89 (9) |
C3_1—C4_1—H4A_1 | 110.5 | O4_3—Zn3_3—O1_3 | 142.53 (9) |
O3_1—C4_1—H4B_1 | 110.5 | C10_3—O1_3—C1_3 | 113.6 (3) |
C3_1—C4_1—H4B_1 | 110.5 | C10_3—O1_3—Zn3_3 | 110.9 (2) |
H4A_1—C4_1—H4B_1 | 108.7 | C1_3—O1_3—Zn3_3 | 111.5 (2) |
O3_1—C5_1—C6_1 | 105.9 (3) | C3_3—O2_3—C2_3 | 114.6 (3) |
O3_1—C5_1—H5A_1 | 110.6 | C3_3—O2_3—Zn3_3 | 114.1 (2) |
C6_1—C5_1—H5A_1 | 110.6 | C2_3—O2_3—Zn3_3 | 114.9 (2) |
O3_1—C5_1—H5B_1 | 110.6 | C5_3—O3_3—C4_3 | 114.9 (3) |
C6_1—C5_1—H5B_1 | 110.6 | C5_3—O3_3—Zn3_3 | 113.8 (2) |
H5A_1—C5_1—H5B_1 | 108.7 | C4_3—O3_3—Zn3_3 | 113.5 (2) |
O4_1—C6_1—C5_1 | 108.2 (3) | C7_3—O4_3—C6_3 | 114.9 (3) |
O4_1—C6_1—H6A_1 | 110.1 | C7_3—O4_3—Zn3_3 | 110.7 (2) |
C5_1—C6_1—H6A_1 | 110.1 | C6_3—O4_3—Zn3_3 | 111.6 (2) |
O4_1—C6_1—H6B_1 | 110.1 | C8_3—O5_3—C9_3 | 117.4 (3) |
C5_1—C6_1—H6B_1 | 110.1 | C8_3—O5_3—Zn3_3 | 121.7 (2) |
H6A_1—C6_1—H6B_1 | 108.4 | C9_3—O5_3—Zn3_3 | 120.3 (2) |
O4_1—C7_1—C8_1 | 108.6 (3) | Zn3_3—O6_3—H6W1_3 | 122 (3) |
O4_1—C7_1—H7A_1 | 110.0 | Zn3_3—O6_3—H6W2_3 | 130 (3) |
C8_1—C7_1—H7A_1 | 110.0 | H6W1_3—O6_3—H6W2_3 | 107 (3) |
O4_1—C7_1—H7B_1 | 110.0 | Zn3_3—O7_3—H7W1_3 | 128 (3) |
C8_1—C7_1—H7B_1 | 110.0 | Zn3_3—O7_3—H7W2_3 | 127 (3) |
H7A_1—C7_1—H7B_1 | 108.3 | H7W1_3—O7_3—H7W2_3 | 105 (3) |
O5_1—C8_1—C7_1 | 107.9 (3) | O1_3—C1_3—C2_3 | 106.6 (3) |
O5_1—C8_1—H8A_1 | 110.1 | O1_3—C1_3—H1A_3 | 110.4 |
C7_1—C8_1—H8A_1 | 110.1 | C2_3—C1_3—H1A_3 | 110.4 |
O5_1—C8_1—H8B_1 | 110.1 | O1_3—C1_3—H1B_3 | 110.4 |
C7_1—C8_1—H8B_1 | 110.1 | C2_3—C1_3—H1B_3 | 110.4 |
H8A_1—C8_1—H8B_1 | 108.4 | H1A_3—C1_3—H1B_3 | 108.6 |
O5_1—C9_1—C10_1 | 105.9 (3) | O2_3—C2_3—C1_3 | 105.8 (3) |
O5_1—C9_1—H9A_1 | 110.6 | O2_3—C2_3—H2A_3 | 110.6 |
C10_1—C9_1—H9A_1 | 110.6 | C1_3—C2_3—H2A_3 | 110.6 |
O5_1—C9_1—H9B_1 | 110.6 | O2_3—C2_3—H2B_3 | 110.6 |
C10_1—C9_1—H9B_1 | 110.6 | C1_3—C2_3—H2B_3 | 110.6 |
H9A_1—C9_1—H9B_1 | 108.7 | H2A_3—C2_3—H2B_3 | 108.7 |
O1_1—C10_1—C9_1 | 106.2 (3) | O2_3—C3_3—C4_3 | 106.0 (3) |
O1_1—C10_1—H10A_1 | 110.5 | O2_3—C3_3—H3A_3 | 110.5 |
C9_1—C10_1—H10A_1 | 110.5 | C4_3—C3_3—H3A_3 | 110.5 |
O1_1—C10_1—H10B_1 | 110.5 | O2_3—C3_3—H3B_3 | 110.5 |
C9_1—C10_1—H10B_1 | 110.5 | C4_3—C3_3—H3B_3 | 110.5 |
H10A_1—C10_1—H10B_1 | 108.7 | H3A_3—C3_3—H3B_3 | 108.7 |
O6_2—Zn2_2—O7_2 | 178.03 (11) | O3_3—C4_3—C3_3 | 106.1 (3) |
O6_2—Zn2_2—O5_2 | 89.14 (10) | O3_3—C4_3—H4A_3 | 110.5 |
O7_2—Zn2_2—O5_2 | 88.90 (10) | C3_3—C4_3—H4A_3 | 110.5 |
O6_2—Zn2_2—O2_2 | 98.06 (11) | O3_3—C4_3—H4B_3 | 110.5 |
O7_2—Zn2_2—O2_2 | 83.40 (11) | C3_3—C4_3—H4B_3 | 110.5 |
O5_2—Zn2_2—O2_2 | 143.62 (10) | H4A_3—C4_3—H4B_3 | 108.7 |
O6_2—Zn2_2—O3_2 | 85.18 (11) | O3_3—C5_3—C6_3 | 106.5 (3) |
O7_2—Zn2_2—O3_2 | 96.54 (11) | O3_3—C5_3—H5A_3 | 110.4 |
O5_2—Zn2_2—O3_2 | 143.74 (10) | C6_3—C5_3—H5A_3 | 110.4 |
O2_2—Zn2_2—O3_2 | 72.60 (9) | O3_3—C5_3—H5B_3 | 110.4 |
O6_2—Zn2_2—O4_2 | 91.25 (12) | C6_3—C5_3—H5B_3 | 110.4 |
O7_2—Zn2_2—O4_2 | 88.32 (11) | H5A_3—C5_3—H5B_3 | 108.6 |
O5_2—Zn2_2—O4_2 | 70.79 (9) | O4_3—C6_3—C5_3 | 107.2 (4) |
O2_2—Zn2_2—O4_2 | 143.91 (9) | O4_3—C6_3—H6A_3 | 110.3 |
O3_2—Zn2_2—O4_2 | 73.56 (9) | C5_3—C6_3—H6A_3 | 110.3 |
O6_2—Zn2_2—O1_2 | 87.96 (12) | O4_3—C6_3—H6B_3 | 110.3 |
O7_2—Zn2_2—O1_2 | 91.20 (12) | C5_3—C6_3—H6B_3 | 110.3 |
O5_2—Zn2_2—O1_2 | 71.57 (9) | H6A_3—C6_3—H6B_3 | 108.5 |
O2_2—Zn2_2—O1_2 | 73.11 (9) | O4_3—C7_3—C8_3 | 107.9 (3) |
O3_2—Zn2_2—O1_2 | 143.64 (9) | O4_3—C7_3—H7A_3 | 110.1 |
O4_2—Zn2_2—O1_2 | 142.36 (9) | C8_3—C7_3—H7A_3 | 110.1 |
C10_2—O1_2—C1_2 | 113.1 (3) | O4_3—C7_3—H7B_3 | 110.1 |
C10_2—O1_2—Zn2_2 | 110.7 (2) | C8_3—C7_3—H7B_3 | 110.1 |
C1_2—O1_2—Zn2_2 | 111.4 (2) | H7A_3—C7_3—H7B_3 | 108.4 |
C3_2—O2_2—C2_2 | 115.4 (3) | O5_3—C8_3—C7_3 | 107.4 (3) |
C3_2—O2_2—Zn2_2 | 114.7 (2) | O5_3—C8_3—H8A_3 | 110.2 |
C2_2—O2_2—Zn2_2 | 114.7 (2) | C7_3—C8_3—H8A_3 | 110.2 |
C5_2—O3_2—C4_2 | 114.1 (3) | O5_3—C8_3—H8B_3 | 110.2 |
C5_2—O3_2—Zn2_2 | 112.0 (2) | C7_3—C8_3—H8B_3 | 110.2 |
C4_2—O3_2—Zn2_2 | 114.2 (2) | H8A_3—C8_3—H8B_3 | 108.5 |
C7_2—O4_2—C6_2 | 113.9 (3) | O5_3—C9_3—C10_3 | 106.5 (3) |
C7_2—O4_2—Zn2_2 | 111.1 (2) | O5_3—C9_3—H9A_3 | 110.4 |
C6_2—O4_2—Zn2_2 | 112.2 (2) | C10_3—C9_3—H9A_3 | 110.4 |
C8_2—O5_2—C9_2 | 117.2 (3) | O5_3—C9_3—H9B_3 | 110.4 |
C8_2—O5_2—Zn2_2 | 122.0 (2) | C10_3—C9_3—H9B_3 | 110.4 |
C9_2—O5_2—Zn2_2 | 120.3 (2) | H9A_3—C9_3—H9B_3 | 108.6 |
Zn2_2—O6_2—H6W1_2 | 123 (3) | O1_3—C10_3—C9_3 | 106.1 (3) |
Zn2_2—O6_2—H6W2_2 | 129 (3) | O1_3—C10_3—H10A_3 | 110.5 |
H6W1_2—O6_2—H6W2_2 | 106 (3) | C9_3—C10_3—H10A_3 | 110.5 |
Zn2_2—O7_2—H7W1_2 | 120 (3) | O1_3—C10_3—H10B_3 | 110.5 |
Zn2_2—O7_2—H7W2_2 | 127 (3) | C9_3—C10_3—H10B_3 | 110.5 |
H7W1_2—O7_2—H7W2_2 | 106 (3) | H10A_3—C10_3—H10B_3 | 108.7 |
O1_2—C1_2—C2_2 | 107.1 (3) | O10_4—N1_4—O8_4 | 122.5 (4) |
O1_2—C1_2—H1A_2 | 110.3 | O10_4—N1_4—O9_4 | 119.9 (4) |
C2_2—C1_2—H1A_2 | 110.3 | O8_4—N1_4—O9_4 | 117.6 (4) |
O1_2—C1_2—H1B_2 | 110.3 | O10_5—N2_5—O8_5 | 121.7 (4) |
C2_2—C1_2—H1B_2 | 110.3 | O10_5—N2_5—O9_5 | 120.0 (4) |
H1A_2—C1_2—H1B_2 | 108.5 | O8_5—N2_5—O9_5 | 118.2 (4) |
O2_2—C2_2—C1_2 | 106.6 (3) | O8_6—N3_6—O10_6 | 122.4 (4) |
O2_2—C2_2—H2A_2 | 110.4 | O8_6—N3_6—O9_6 | 118.5 (4) |
C1_2—C2_2—H2A_2 | 110.4 | O10_6—N3_6—O9_6 | 119.1 (4) |
O2_2—C2_2—H2B_2 | 110.4 | O8_7—N4_7—O10_7 | 122.8 (4) |
C1_2—C2_2—H2B_2 | 110.4 | O8_7—N4_7—O9_7 | 118.5 (4) |
H2A_2—C2_2—H2B_2 | 108.6 | O10_7—N4_7—O9_7 | 118.7 (4) |
O2_2—C3_2—C4_2 | 106.3 (3) | O10_8—N5_8—O8_8 | 122.3 (4) |
O2_2—C3_2—H3A_2 | 110.5 | O10_8—N5_8—O9_8 | 118.5 (4) |
C4_2—C3_2—H3A_2 | 110.5 | O8_8—N5_8—O9_8 | 119.2 (4) |
O2_2—C3_2—H3B_2 | 110.5 | O10_9—N6_9—O8_9 | 122.5 (4) |
C4_2—C3_2—H3B_2 | 110.5 | O10_9—N6_9—O9_9 | 119.9 (4) |
H3A_2—C3_2—H3B_2 | 108.7 | O8_9—N6_9—O9_9 | 117.5 (4) |
O7_1—Zn1_1—O1_1—C10_1 | −61.5 (2) | O7_2—Zn2_2—O4_2—C6_2 | 110.7 (3) |
O6_1—Zn1_1—O1_1—C10_1 | 117.1 (2) | O5_2—Zn2_2—O4_2—C6_2 | −159.9 (3) |
O5_1—Zn1_1—O1_1—C10_1 | 27.5 (2) | O2_2—Zn2_2—O4_2—C6_2 | 34.3 (3) |
O2_1—Zn1_1—O1_1—C10_1 | −144.7 (2) | O3_2—Zn2_2—O4_2—C6_2 | 13.4 (2) |
O3_1—Zn1_1—O1_1—C10_1 | −163.1 (2) | O1_2—Zn2_2—O4_2—C6_2 | −159.5 (2) |
O4_1—Zn1_1—O1_1—C10_1 | 25.8 (3) | O6_2—Zn2_2—O5_2—C8_2 | −86.3 (3) |
O7_1—Zn1_1—O1_1—C1_1 | 65.5 (2) | O7_2—Zn2_2—O5_2—C8_2 | 94.0 (3) |
O6_1—Zn1_1—O1_1—C1_1 | −115.9 (2) | O2_2—Zn2_2—O5_2—C8_2 | 171.3 (2) |
O5_1—Zn1_1—O1_1—C1_1 | 154.5 (2) | O3_2—Zn2_2—O5_2—C8_2 | −5.6 (3) |
O2_1—Zn1_1—O1_1—C1_1 | −17.6 (2) | O4_2—Zn2_2—O5_2—C8_2 | 5.4 (3) |
O3_1—Zn1_1—O1_1—C1_1 | −36.0 (3) | O1_2—Zn2_2—O5_2—C8_2 | −174.4 (3) |
O4_1—Zn1_1—O1_1—C1_1 | 152.8 (2) | O6_2—Zn2_2—O5_2—C9_2 | 84.9 (3) |
O7_1—Zn1_1—O2_1—C3_1 | 116.7 (3) | O7_2—Zn2_2—O5_2—C9_2 | −94.9 (3) |
O6_1—Zn1_1—O2_1—C3_1 | −64.9 (3) | O2_2—Zn2_2—O5_2—C9_2 | −17.6 (3) |
O5_1—Zn1_1—O2_1—C3_1 | −163.5 (2) | O3_2—Zn2_2—O5_2—C9_2 | 165.5 (2) |
O3_1—Zn1_1—O2_1—C3_1 | 18.0 (2) | O4_2—Zn2_2—O5_2—C9_2 | 176.5 (3) |
O4_1—Zn1_1—O2_1—C3_1 | 39.0 (3) | O1_2—Zn2_2—O5_2—C9_2 | −3.3 (2) |
O1_1—Zn1_1—O2_1—C3_1 | −150.9 (2) | C10_2—O1_2—C1_2—C2_2 | −170.8 (3) |
O7_1—Zn1_1—O2_1—C2_1 | −107.5 (3) | Zn2_2—O1_2—C1_2—C2_2 | −45.4 (3) |
O6_1—Zn1_1—O2_1—C2_1 | 70.9 (3) | C3_2—O2_2—C2_2—C1_2 | −179.4 (3) |
O5_1—Zn1_1—O2_1—C2_1 | −27.7 (3) | Zn2_2—O2_2—C2_2—C1_2 | −42.8 (4) |
O3_1—Zn1_1—O2_1—C2_1 | 153.8 (3) | O1_2—C1_2—C2_2—O2_2 | 57.1 (4) |
O4_1—Zn1_1—O2_1—C2_1 | 174.9 (2) | C2_2—O2_2—C3_2—C4_2 | −179.6 (3) |
O1_1—Zn1_1—O2_1—C2_1 | −15.0 (2) | Zn2_2—O2_2—C3_2—C4_2 | 43.8 (3) |
O7_1—Zn1_1—O3_1—C5_1 | 65.8 (3) | C5_2—O3_2—C4_2—C3_2 | 174.1 (3) |
O6_1—Zn1_1—O3_1—C5_1 | −113.8 (3) | Zn2_2—O3_2—C4_2—C3_2 | 43.4 (3) |
O5_1—Zn1_1—O3_1—C5_1 | −31.4 (3) | O2_2—C3_2—C4_2—O3_2 | −55.2 (4) |
O2_1—Zn1_1—O3_1—C5_1 | 147.0 (3) | C4_2—O3_2—C5_2—C6_2 | −179.8 (3) |
O4_1—Zn1_1—O3_1—C5_1 | −20.2 (3) | Zn2_2—O3_2—C5_2—C6_2 | −48.0 (4) |
O1_1—Zn1_1—O3_1—C5_1 | 165.5 (2) | C7_2—O4_2—C6_2—C5_2 | −169.4 (3) |
O7_1—Zn1_1—O3_1—C4_1 | −66.5 (2) | Zn2_2—O4_2—C6_2—C5_2 | −42.0 (4) |
O6_1—Zn1_1—O3_1—C4_1 | 114.0 (2) | O3_2—C5_2—C6_2—O4_2 | 58.9 (4) |
O5_1—Zn1_1—O3_1—C4_1 | −163.7 (2) | C6_2—O4_2—C7_2—C8_2 | 178.5 (3) |
O2_1—Zn1_1—O3_1—C4_1 | 14.8 (2) | Zn2_2—O4_2—C7_2—C8_2 | 50.6 (3) |
O4_1—Zn1_1—O3_1—C4_1 | −152.5 (2) | C9_2—O5_2—C8_2—C7_2 | −152.0 (3) |
O1_1—Zn1_1—O3_1—C4_1 | 33.2 (3) | Zn2_2—O5_2—C8_2—C7_2 | 19.3 (4) |
O7_1—Zn1_1—O4_1—C7_1 | 118.5 (2) | O4_2—C7_2—C8_2—O5_2 | −44.3 (4) |
O6_1—Zn1_1—O4_1—C7_1 | −59.6 (2) | C8_2—O5_2—C9_2—C10_2 | −157.8 (3) |
O5_1—Zn1_1—O4_1—C7_1 | 28.7 (2) | Zn2_2—O5_2—C9_2—C10_2 | 30.6 (4) |
O2_1—Zn1_1—O4_1—C7_1 | −165.2 (2) | C1_2—O1_2—C10_2—C9_2 | 176.5 (3) |
O3_1—Zn1_1—O4_1—C7_1 | −144.2 (3) | Zn2_2—O1_2—C10_2—C9_2 | 50.7 (3) |
O1_1—Zn1_1—O4_1—C7_1 | 30.4 (3) | O5_2—C9_2—C10_2—O1_2 | −51.4 (4) |
O7_1—Zn1_1—O4_1—C6_1 | −109.6 (3) | O7_3—Zn3_3—O1_3—C10_3 | 62.1 (2) |
O6_1—Zn1_1—O4_1—C6_1 | 72.3 (3) | O6_3—Zn3_3—O1_3—C10_3 | −116.6 (2) |
O5_1—Zn1_1—O4_1—C6_1 | 160.6 (3) | O5_3—Zn3_3—O1_3—C10_3 | −25.8 (2) |
O2_1—Zn1_1—O4_1—C6_1 | −33.4 (3) | O2_3—Zn3_3—O1_3—C10_3 | 145.1 (2) |
O3_1—Zn1_1—O4_1—C6_1 | −12.4 (3) | O3_3—Zn3_3—O1_3—C10_3 | 166.1 (2) |
O1_1—Zn1_1—O4_1—C6_1 | 162.2 (2) | O4_3—Zn3_3—O1_3—C10_3 | −28.0 (3) |
O7_1—Zn1_1—O5_1—C8_1 | −92.7 (3) | O7_3—Zn3_3—O1_3—C1_3 | −65.7 (2) |
O6_1—Zn1_1—O5_1—C8_1 | 88.0 (3) | O6_3—Zn3_3—O1_3—C1_3 | 115.6 (2) |
O2_1—Zn1_1—O5_1—C8_1 | −170.7 (2) | O5_3—Zn3_3—O1_3—C1_3 | −153.6 (2) |
O3_1—Zn1_1—O5_1—C8_1 | 6.8 (3) | O2_3—Zn3_3—O1_3—C1_3 | 17.3 (2) |
O4_1—Zn1_1—O5_1—C8_1 | −4.6 (3) | O3_3—Zn3_3—O1_3—C1_3 | 38.3 (3) |
O1_1—Zn1_1—O5_1—C8_1 | 176.5 (3) | O4_3—Zn3_3—O1_3—C1_3 | −155.8 (2) |
O7_1—Zn1_1—O5_1—C9_1 | 93.5 (3) | O7_3—Zn3_3—O2_3—C3_3 | −114.4 (3) |
O6_1—Zn1_1—O5_1—C9_1 | −85.8 (3) | O6_3—Zn3_3—O2_3—C3_3 | 65.5 (3) |
O2_1—Zn1_1—O5_1—C9_1 | 15.5 (3) | O5_3—Zn3_3—O2_3—C3_3 | 165.6 (2) |
O3_1—Zn1_1—O5_1—C9_1 | −166.9 (2) | O3_3—Zn3_3—O2_3—C3_3 | −16.3 (2) |
O4_1—Zn1_1—O5_1—C9_1 | −178.4 (3) | O4_3—Zn3_3—O2_3—C3_3 | −36.2 (3) |
O1_1—Zn1_1—O5_1—C9_1 | 2.7 (2) | O1_3—Zn3_3—O2_3—C3_3 | 151.0 (3) |
C10_1—O1_1—C1_1—C2_1 | 171.0 (3) | O7_3—Zn3_3—O2_3—C2_3 | 110.3 (3) |
Zn1_1—O1_1—C1_1—C2_1 | 45.6 (3) | O6_3—Zn3_3—O2_3—C2_3 | −69.7 (3) |
C3_1—O2_1—C2_1—C1_1 | 179.0 (3) | O5_3—Zn3_3—O2_3—C2_3 | 30.3 (3) |
Zn1_1—O2_1—C2_1—C1_1 | 43.5 (4) | O3_3—Zn3_3—O2_3—C2_3 | −151.5 (3) |
O1_1—C1_1—C2_1—O2_1 | −57.8 (4) | O4_3—Zn3_3—O2_3—C2_3 | −171.4 (2) |
C2_1—O2_1—C3_1—C4_1 | 178.6 (3) | O1_3—Zn3_3—O2_3—C2_3 | 15.7 (2) |
Zn1_1—O2_1—C3_1—C4_1 | −45.8 (3) | O7_3—Zn3_3—O3_3—C5_3 | −68.6 (3) |
C5_1—O3_1—C4_1—C3_1 | −174.4 (3) | O6_3—Zn3_3—O3_3—C5_3 | 110.1 (3) |
Zn1_1—O3_1—C4_1—C3_1 | −42.9 (3) | O5_3—Zn3_3—O3_3—C5_3 | 27.7 (3) |
O2_1—C3_1—C4_1—O3_1 | 56.3 (4) | O2_3—Zn3_3—O3_3—C5_3 | −150.5 (3) |
C4_1—O3_1—C5_1—C6_1 | 179.8 (3) | O4_3—Zn3_3—O3_3—C5_3 | 17.4 (3) |
Zn1_1—O3_1—C5_1—C6_1 | 47.9 (4) | O1_3—Zn3_3—O3_3—C5_3 | −171.5 (2) |
C7_1—O4_1—C6_1—C5_1 | 170.5 (3) | O7_3—Zn3_3—O3_3—C4_3 | 65.5 (2) |
Zn1_1—O4_1—C6_1—C5_1 | 41.5 (4) | O6_3—Zn3_3—O3_3—C4_3 | −115.9 (2) |
O3_1—C5_1—C6_1—O4_1 | −58.4 (4) | O5_3—Zn3_3—O3_3—C4_3 | 161.7 (2) |
C6_1—O4_1—C7_1—C8_1 | −177.2 (3) | O2_3—Zn3_3—O3_3—C4_3 | −16.5 (2) |
Zn1_1—O4_1—C7_1—C8_1 | −47.9 (4) | O4_3—Zn3_3—O3_3—C4_3 | 151.5 (2) |
C9_1—O5_1—C8_1—C7_1 | 155.2 (3) | O1_3—Zn3_3—O3_3—C4_3 | −37.4 (3) |
Zn1_1—O5_1—C8_1—C7_1 | −18.8 (4) | O7_3—Zn3_3—O4_3—C7_3 | −118.6 (2) |
O4_1—C7_1—C8_1—O5_1 | 42.7 (5) | O6_3—Zn3_3—O4_3—C7_3 | 60.6 (2) |
C8_1—O5_1—C9_1—C10_1 | 155.8 (3) | O5_3—Zn3_3—O4_3—C7_3 | −29.1 (2) |
Zn1_1—O5_1—C9_1—C10_1 | −30.1 (4) | O2_3—Zn3_3—O4_3—C7_3 | 164.3 (2) |
C1_1—O1_1—C10_1—C9_1 | −177.2 (3) | O3_3—Zn3_3—O4_3—C7_3 | 144.4 (3) |
Zn1_1—O1_1—C10_1—C9_1 | −51.5 (3) | O1_3—Zn3_3—O4_3—C7_3 | −26.9 (3) |
O5_1—C9_1—C10_1—O1_1 | 51.6 (4) | O7_3—Zn3_3—O4_3—C6_3 | 112.1 (3) |
O6_2—Zn2_2—O1_2—C10_2 | −116.6 (2) | O6_3—Zn3_3—O4_3—C6_3 | −68.6 (3) |
O7_2—Zn2_2—O1_2—C10_2 | 61.6 (2) | O5_3—Zn3_3—O4_3—C6_3 | −158.4 (3) |
O5_2—Zn2_2—O1_2—C10_2 | −26.8 (2) | O2_3—Zn3_3—O4_3—C6_3 | 35.1 (3) |
O2_2—Zn2_2—O1_2—C10_2 | 144.4 (2) | O3_3—Zn3_3—O4_3—C6_3 | 15.2 (3) |
O3_2—Zn2_2—O1_2—C10_2 | 164.4 (2) | O1_3—Zn3_3—O4_3—C6_3 | −156.2 (2) |
O4_2—Zn2_2—O1_2—C10_2 | −27.2 (3) | O7_3—Zn3_3—O5_3—C8_3 | 91.6 (3) |
O6_2—Zn2_2—O1_2—C1_2 | 116.7 (2) | O6_3—Zn3_3—O5_3—C8_3 | −87.6 (3) |
O7_2—Zn2_2—O1_2—C1_2 | −65.1 (2) | O2_3—Zn3_3—O5_3—C8_3 | 170.0 (2) |
O5_2—Zn2_2—O1_2—C1_2 | −153.6 (2) | O3_3—Zn3_3—O5_3—C8_3 | −7.0 (3) |
O2_2—Zn2_2—O1_2—C1_2 | 17.6 (2) | O4_3—Zn3_3—O5_3—C8_3 | 3.3 (3) |
O3_2—Zn2_2—O1_2—C1_2 | 37.6 (3) | O1_3—Zn3_3—O5_3—C8_3 | −175.3 (3) |
O4_2—Zn2_2—O1_2—C1_2 | −153.9 (2) | O7_3—Zn3_3—O5_3—C9_3 | −97.4 (3) |
O6_2—Zn2_2—O2_2—C3_2 | 66.1 (3) | O6_3—Zn3_3—O5_3—C9_3 | 83.4 (3) |
O7_2—Zn2_2—O2_2—C3_2 | −115.2 (3) | O2_3—Zn3_3—O5_3—C9_3 | −18.9 (3) |
O5_2—Zn2_2—O2_2—C3_2 | 165.7 (2) | O3_3—Zn3_3—O5_3—C9_3 | 164.0 (2) |
O3_2—Zn2_2—O2_2—C3_2 | −16.3 (2) | O4_3—Zn3_3—O5_3—C9_3 | 174.3 (3) |
O4_2—Zn2_2—O2_2—C3_2 | −37.3 (3) | O1_3—Zn3_3—O5_3—C9_3 | −4.2 (2) |
O1_2—Zn2_2—O2_2—C3_2 | 151.5 (3) | C10_3—O1_3—C1_3—C2_3 | −171.8 (3) |
O6_2—Zn2_2—O2_2—C2_2 | −70.8 (3) | Zn3_3—O1_3—C1_3—C2_3 | −45.5 (4) |
O7_2—Zn2_2—O2_2—C2_2 | 107.8 (3) | C3_3—O2_3—C2_3—C1_3 | −179.3 (3) |
O5_2—Zn2_2—O2_2—C2_2 | 28.8 (3) | Zn3_3—O2_3—C2_3—C1_3 | −44.3 (4) |
O3_2—Zn2_2—O2_2—C2_2 | −153.2 (3) | O1_3—C1_3—C2_3—O2_3 | 57.7 (4) |
O4_2—Zn2_2—O2_2—C2_2 | −174.2 (2) | C2_3—O2_3—C3_3—C4_3 | 179.7 (3) |
O1_2—Zn2_2—O2_2—C2_2 | 14.6 (2) | Zn3_3—O2_3—C3_3—C4_3 | 44.3 (4) |
O6_2—Zn2_2—O3_2—C5_2 | 112.2 (3) | C5_3—O3_3—C4_3—C3_3 | 177.9 (3) |
O7_2—Zn2_2—O3_2—C5_2 | −66.9 (3) | Zn3_3—O3_3—C4_3—C3_3 | 44.4 (3) |
O5_2—Zn2_2—O3_2—C5_2 | 30.2 (3) | O2_3—C3_3—C4_3—O3_3 | −56.4 (4) |
O2_2—Zn2_2—O3_2—C5_2 | −147.8 (3) | C4_3—O3_3—C5_3—C6_3 | −179.2 (3) |
O4_2—Zn2_2—O3_2—C5_2 | 19.4 (2) | Zn3_3—O3_3—C5_3—C6_3 | −45.9 (4) |
O1_2—Zn2_2—O3_2—C5_2 | −167.9 (2) | C7_3—O4_3—C6_3—C5_3 | −170.6 (3) |
O6_2—Zn2_2—O3_2—C4_2 | −116.2 (2) | Zn3_3—O4_3—C6_3—C5_3 | −43.6 (4) |
O7_2—Zn2_2—O3_2—C4_2 | 64.8 (2) | O3_3—C5_3—C6_3—O4_3 | 58.1 (4) |
O5_2—Zn2_2—O3_2—C4_2 | 161.9 (2) | C6_3—O4_3—C7_3—C8_3 | 177.2 (3) |
O2_2—Zn2_2—O3_2—C4_2 | −16.1 (2) | Zn3_3—O4_3—C7_3—C8_3 | 49.7 (4) |
O4_2—Zn2_2—O3_2—C4_2 | 151.1 (2) | C9_3—O5_3—C8_3—C7_3 | −150.0 (3) |
O1_2—Zn2_2—O3_2—C4_2 | −36.2 (3) | Zn3_3—O5_3—C8_3—C7_3 | 21.3 (4) |
O6_2—Zn2_2—O4_2—C7_2 | 57.6 (2) | O4_3—C7_3—C8_3—O5_3 | −45.3 (4) |
O7_2—Zn2_2—O4_2—C7_2 | −120.4 (2) | C8_3—O5_3—C9_3—C10_3 | −157.0 (3) |
O5_2—Zn2_2—O4_2—C7_2 | −31.0 (2) | Zn3_3—O5_3—C9_3—C10_3 | 31.6 (4) |
O2_2—Zn2_2—O4_2—C7_2 | 163.2 (2) | C1_3—O1_3—C10_3—C9_3 | 176.5 (3) |
O3_2—Zn2_2—O4_2—C7_2 | 142.2 (2) | Zn3_3—O1_3—C10_3—C9_3 | 49.9 (3) |
O1_2—Zn2_2—O4_2—C7_2 | −30.6 (3) | O5_3—C9_3—C10_3—O1_3 | −51.4 (4) |
O6_2—Zn2_2—O4_2—C6_2 | −71.2 (3) |
(C10H24O7Zn2+)·2(NO3−) | F(000) = 2784 |
Mr = 445.68 | Dx = 1.703 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
a = 14.633 (3) Å | Cell parameters from 12391 reflections |
b = 14.034 (3) Å | θ = 1.0–27.5° |
c = 25.561 (5) Å | µ = 1.48 mm−1 |
β = 96.48 (3)° | T = 90 K |
V = 5215.6 (18) Å3 | Block, colourless |
Z = 12 | 0.20 × 0.10 × 0.10 mm |
Nonius KappaCCD diffractometer | 9195 independent reflections |
Radiation source: fine-focus sealed tube | 5267 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.035 |
Detector resolution: 18 pixels mm-1 | θmax = 25.0°, θmin = 1.4° |
ω scans at fixed χ = 55° | h = −17→17 |
Absorption correction: multi-scan SCALEPACK (Otwinowski & Minor, 1997) | k = −16→16 |
Tmin = 0.756, Tmax = 0.866 | l = −30→30 |
17973 measured reflections |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.033 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.085 | H 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 parameters | Δρmax = 0.36 e Å−3 |
18 restraints | Δρmin = −0.56 e Å−3 |
(C10H24O7Zn2+)·2(NO3−) | V = 5215.6 (18) Å3 |
Mr = 445.68 | Z = 12 |
Monoclinic, P21/c | Mo Kα radiation |
a = 14.633 (3) Å | µ = 1.48 mm−1 |
b = 14.034 (3) Å | T = 90 K |
c = 25.561 (5) Å | 0.20 × 0.10 × 0.10 mm |
β = 96.48 (3)° |
Nonius KappaCCD diffractometer | 9195 independent reflections |
Absorption correction: multi-scan SCALEPACK (Otwinowski & Minor, 1997) | 5267 reflections with I > 2σ(I) |
Tmin = 0.756, Tmax = 0.866 | Rint = 0.035 |
17973 measured reflections |
R[F2 > 2σ(F2)] = 0.033 | 18 restraints |
wR(F2) = 0.085 | H atoms treated by a mixture of independent and constrained refinement |
S = 0.93 | Δρmax = 0.36 e Å−3 |
9195 reflections | Δρmin = −0.56 e Å−3 |
740 parameters |
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. |
x | y | z | Uiso*/Ueq | ||
Zn1_1 | 0.25821 (2) | 0.50245 (2) | 0.010264 (11) | 0.01211 (10) | |
O1_1 | 0.38284 (12) | 0.53168 (13) | −0.03328 (7) | 0.0147 (5) | |
O2_1 | 0.34591 (13) | 0.60490 (13) | 0.05861 (7) | 0.0155 (5) | |
O3_1 | 0.20258 (13) | 0.51231 (13) | 0.08765 (7) | 0.0152 (5) | |
O4_1 | 0.11710 (12) | 0.43312 (13) | −0.00045 (7) | 0.0168 (5) | |
O5_1 | 0.23807 (13) | 0.43404 (13) | −0.06534 (7) | 0.0165 (5) | |
O6_1 | 0.31878 (16) | 0.38233 (15) | 0.03826 (7) | 0.0192 (5) | |
H6W1_1 | 0.333 (2) | 0.3469 (19) | 0.0163 (8) | 0.029* | |
H6W2_1 | 0.338 (2) | 0.365 (2) | 0.0639 (7) | 0.029* | |
O7_1 | 0.20093 (15) | 0.62127 (15) | −0.02064 (8) | 0.0196 (5) | |
H7W1_1 | 0.186 (2) | 0.6643 (17) | −0.0062 (10) | 0.029* | |
H7W2_1 | 0.1693 (18) | 0.617 (2) | −0.0480 (8) | 0.029* | |
C1_1 | 0.4303 (2) | 0.6162 (2) | −0.01420 (10) | 0.0178 (7) | |
H1A_1 | 0.3953 | 0.6736 | −0.0270 | 0.021* | |
H1B_1 | 0.4920 | 0.6190 | −0.0265 | 0.021* | |
C2_1 | 0.43855 (19) | 0.6113 (2) | 0.04499 (10) | 0.0204 (8) | |
H2A_1 | 0.4746 | 0.5546 | 0.0579 | 0.024* | |
H2B_1 | 0.4694 | 0.6690 | 0.0607 | 0.024* | |
C3_1 | 0.33964 (19) | 0.5954 (2) | 0.11422 (10) | 0.0169 (7) | |
H3A_1 | 0.3688 | 0.6505 | 0.1338 | 0.020* | |
H3B_1 | 0.3702 | 0.5362 | 0.1281 | 0.020* | |
C4_1 | 0.23849 (19) | 0.5922 (2) | 0.11917 (10) | 0.0163 (7) | |
H4A_1 | 0.2277 | 0.5832 | 0.1564 | 0.020* | |
H4B_1 | 0.2084 | 0.6521 | 0.1061 | 0.020* | |
C5_1 | 0.10372 (19) | 0.5045 (2) | 0.08190 (10) | 0.0185 (7) | |
H5A_1 | 0.0752 | 0.5619 | 0.0644 | 0.022* | |
H5B_1 | 0.0810 | 0.4976 | 0.1167 | 0.022* | |
C6_1 | 0.0809 (2) | 0.4173 (2) | 0.04869 (10) | 0.0201 (8) | |
H6A_1 | 0.1092 | 0.3600 | 0.0664 | 0.024* | |
H6B_1 | 0.0134 | 0.4079 | 0.0428 | 0.024* | |
C7_1 | 0.1187 (2) | 0.3491 (2) | −0.03277 (10) | 0.0187 (8) | |
H7A_1 | 0.0557 | 0.3238 | −0.0414 | 0.022* | |
H7B_1 | 0.1572 | 0.2991 | −0.0140 | 0.022* | |
C8_1 | 0.1583 (2) | 0.3786 (2) | −0.08223 (10) | 0.0192 (8) | |
H8A_1 | 0.1751 | 0.3219 | −0.1021 | 0.023* | |
H8B_1 | 0.1132 | 0.4168 | −0.1051 | 0.023* | |
C9_1 | 0.30565 (19) | 0.4412 (2) | −0.10142 (10) | 0.0159 (7) | |
H9A_1 | 0.2759 | 0.4410 | −0.1382 | 0.019* | |
H9B_1 | 0.3491 | 0.3870 | −0.0967 | 0.019* | |
C10_1 | 0.35531 (19) | 0.5339 (2) | −0.08914 (10) | 0.0164 (7) | |
H10A_1 | 0.4097 | 0.5391 | −0.1088 | 0.020* | |
H10B_1 | 0.3141 | 0.5887 | −0.0986 | 0.020* | |
Zn2_2 | 0.24791 (2) | 0.49677 (3) | 0.328976 (12) | 0.01219 (10) | |
O1_2 | 0.11809 (12) | 0.47584 (13) | 0.36909 (7) | 0.0147 (5) | |
O2_2 | 0.15840 (13) | 0.39695 (13) | 0.27944 (7) | 0.0149 (5) | |
O3_2 | 0.30580 (12) | 0.48311 (13) | 0.25254 (7) | 0.0154 (5) | |
O4_2 | 0.39112 (13) | 0.56168 (13) | 0.34131 (7) | 0.0161 (5) | |
O5_2 | 0.26903 (13) | 0.56239 (13) | 0.40536 (7) | 0.0173 (5) | |
O6_2 | 0.19611 (14) | 0.62036 (15) | 0.30000 (7) | 0.0172 (5) | |
H6W1_2 | 0.1788 (19) | 0.6556 (19) | 0.3201 (9) | 0.026* | |
H6W2_2 | 0.1611 (17) | 0.617 (2) | 0.2754 (8) | 0.026* | |
O7_2 | 0.29968 (15) | 0.37684 (15) | 0.36130 (8) | 0.0183 (5) | |
H7W1_2 | 0.3344 (17) | 0.3799 (19) | 0.3876 (8) | 0.027* | |
H7W2_2 | 0.307 (2) | 0.3323 (16) | 0.3465 (10) | 0.027* | |
C1_2 | 0.0693 (2) | 0.3917 (2) | 0.35005 (10) | 0.0198 (8) | |
H1A_2 | 0.0065 | 0.3915 | 0.3610 | 0.024* | |
H1B_2 | 0.1019 | 0.3339 | 0.3644 | 0.024* | |
C2_2 | 0.06480 (19) | 0.3932 (2) | 0.29109 (10) | 0.0183 (7) | |
H2A_2 | 0.0340 | 0.3351 | 0.2758 | 0.022* | |
H2B_2 | 0.0303 | 0.4497 | 0.2765 | 0.022* | |
C3_2 | 0.16839 (19) | 0.4005 (2) | 0.22424 (10) | 0.0191 (8) | |
H3A_2 | 0.1383 | 0.4582 | 0.2079 | 0.023* | |
H3B_2 | 0.1406 | 0.3435 | 0.2060 | 0.023* | |
C4_2 | 0.27021 (19) | 0.4033 (2) | 0.22112 (10) | 0.0168 (7) | |
H4A_2 | 0.2993 | 0.3434 | 0.2349 | 0.020* | |
H4B_2 | 0.2829 | 0.4114 | 0.1841 | 0.020* | |
C5_2 | 0.40496 (19) | 0.4892 (2) | 0.25951 (10) | 0.0192 (7) | |
H5A_2 | 0.4292 | 0.4948 | 0.2250 | 0.023* | |
H5B_2 | 0.4318 | 0.4317 | 0.2777 | 0.023* | |
C6_2 | 0.4282 (2) | 0.5762 (2) | 0.29216 (10) | 0.0197 (8) | |
H6A_2 | 0.4957 | 0.5849 | 0.2982 | 0.024* | |
H6B_2 | 0.4007 | 0.6335 | 0.2741 | 0.024* | |
C7_2 | 0.3903 (2) | 0.6459 (2) | 0.37302 (10) | 0.0189 (8) | |
H7A_2 | 0.3530 | 0.6963 | 0.3538 | 0.023* | |
H7B_2 | 0.4536 | 0.6702 | 0.3820 | 0.023* | |
C8_2 | 0.34898 (19) | 0.6186 (2) | 0.42233 (11) | 0.0179 (7) | |
H8A_2 | 0.3935 | 0.5811 | 0.4461 | 0.022* | |
H8B_2 | 0.3316 | 0.6762 | 0.4413 | 0.022* | |
C9_2 | 0.19679 (19) | 0.5642 (2) | 0.43834 (10) | 0.0171 (7) | |
H9A_2 | 0.1584 | 0.6218 | 0.4313 | 0.021* | |
H9B_2 | 0.2222 | 0.5641 | 0.4759 | 0.021* | |
C10_2 | 0.1410 (2) | 0.4758 (2) | 0.42523 (10) | 0.0194 (8) | |
H10A_2 | 0.1771 | 0.4183 | 0.4366 | 0.023* | |
H10B_2 | 0.0845 | 0.4766 | 0.4432 | 0.023* | |
Zn3_3 | 0.24558 (2) | 0.50135 (2) | 0.661487 (12) | 0.01252 (10) | |
O1_3 | 0.12248 (12) | 0.46862 (13) | 0.70590 (7) | 0.0149 (5) | |
O2_3 | 0.16345 (13) | 0.39270 (13) | 0.61564 (7) | 0.0155 (5) | |
O3_3 | 0.29808 (13) | 0.49425 (13) | 0.58340 (7) | 0.0162 (5) | |
O4_3 | 0.38131 (13) | 0.58307 (13) | 0.66888 (7) | 0.0183 (5) | |
O5_3 | 0.26557 (13) | 0.56973 (13) | 0.73725 (7) | 0.0174 (5) | |
O6_3 | 0.17605 (16) | 0.61460 (15) | 0.63148 (7) | 0.0193 (5) | |
H6W1_3 | 0.161 (2) | 0.6523 (18) | 0.6503 (9) | 0.029* | |
H6W2_3 | 0.168 (2) | 0.627 (2) | 0.6037 (7) | 0.029* | |
O7_3 | 0.31440 (15) | 0.38967 (16) | 0.69302 (8) | 0.0208 (5) | |
H7W1_3 | 0.329 (2) | 0.3453 (17) | 0.6792 (10) | 0.031* | |
H7W2_3 | 0.3416 (19) | 0.395 (2) | 0.7203 (8) | 0.031* | |
C1_3 | 0.0785 (2) | 0.3808 (2) | 0.68808 (10) | 0.0221 (8) | |
H1A_3 | 0.0168 | 0.3760 | 0.7003 | 0.027* | |
H1B_3 | 0.1158 | 0.3256 | 0.7019 | 0.027* | |
C2_3 | 0.0706 (2) | 0.3828 (2) | 0.62893 (10) | 0.0225 (8) | |
H2A_3 | 0.0425 | 0.3231 | 0.6141 | 0.027* | |
H2B_3 | 0.0322 | 0.4372 | 0.6150 | 0.027* | |
C3_3 | 0.16881 (19) | 0.3978 (2) | 0.55972 (10) | 0.0178 (7) | |
H3A_3 | 0.1331 | 0.4528 | 0.5441 | 0.021* | |
H3B_3 | 0.1446 | 0.3388 | 0.5420 | 0.021* | |
C4_3 | 0.26987 (19) | 0.4098 (2) | 0.55422 (10) | 0.0166 (7) | |
H4A_3 | 0.3052 | 0.3538 | 0.5688 | 0.020* | |
H4B_3 | 0.2797 | 0.4171 | 0.5167 | 0.020* | |
C5_3 | 0.39486 (19) | 0.5152 (2) | 0.58569 (11) | 0.0213 (8) | |
H5A_3 | 0.4125 | 0.5256 | 0.5499 | 0.026* | |
H5B_3 | 0.4319 | 0.4620 | 0.6023 | 0.026* | |
C6_3 | 0.4101 (2) | 0.6042 (2) | 0.61807 (10) | 0.0236 (8) | |
H6A_3 | 0.4758 | 0.6224 | 0.6217 | 0.028* | |
H6B_3 | 0.3734 | 0.6574 | 0.6012 | 0.028* | |
C7_3 | 0.3738 (2) | 0.6661 (2) | 0.70116 (10) | 0.0205 (8) | |
H7A_3 | 0.3294 | 0.7118 | 0.6831 | 0.025* | |
H7B_3 | 0.4343 | 0.6980 | 0.7083 | 0.025* | |
C8_3 | 0.3413 (2) | 0.6329 (2) | 0.75166 (11) | 0.0202 (8) | |
H8A_3 | 0.3912 | 0.5992 | 0.7736 | 0.024* | |
H8B_3 | 0.3212 | 0.6878 | 0.7719 | 0.024* | |
C9_3 | 0.19655 (19) | 0.5646 (2) | 0.77257 (10) | 0.0150 (7) | |
H9A_3 | 0.1525 | 0.6181 | 0.7662 | 0.018* | |
H9B_3 | 0.2250 | 0.5677 | 0.8096 | 0.018* | |
C10_3 | 0.1483 (2) | 0.4705 (2) | 0.76180 (10) | 0.0176 (7) | |
H10A_3 | 0.1900 | 0.4168 | 0.7728 | 0.021* | |
H10B_3 | 0.0933 | 0.4662 | 0.7809 | 0.021* | |
N1_4 | 0.10262 (17) | 0.68233 (18) | −0.14156 (9) | 0.0157 (6) | |
O8_4 | 0.09713 (13) | 0.60670 (14) | −0.11578 (7) | 0.0197 (5) | |
O9_4 | 0.17279 (14) | 0.73506 (14) | −0.13169 (7) | 0.0230 (5) | |
O10_4 | 0.04091 (14) | 0.70513 (14) | −0.17637 (7) | 0.0251 (6) | |
N2_5 | 0.07943 (17) | 0.68780 (18) | 0.18339 (9) | 0.0170 (6) | |
O8_5 | 0.07016 (13) | 0.61494 (14) | 0.21130 (7) | 0.0201 (5) | |
O9_5 | 0.14113 (13) | 0.74741 (14) | 0.19912 (7) | 0.0212 (5) | |
O10_5 | 0.02986 (14) | 0.70014 (14) | 0.14160 (7) | 0.0240 (5) | |
N3_6 | 0.08159 (18) | 0.68777 (19) | 0.51227 (9) | 0.0186 (6) | |
O8_6 | 0.05045 (15) | 0.61113 (15) | 0.52683 (8) | 0.0342 (6) | |
O9_6 | 0.15784 (14) | 0.71792 (14) | 0.53563 (7) | 0.0237 (5) | |
O10_6 | 0.04176 (13) | 0.73448 (15) | 0.47573 (7) | 0.0248 (5) | |
N4_7 | 0.42536 (17) | 0.30867 (18) | 0.15750 (9) | 0.0167 (6) | |
O8_7 | 0.45255 (16) | 0.38176 (15) | 0.13643 (8) | 0.0351 (6) | |
O9_7 | 0.35447 (14) | 0.26649 (15) | 0.13552 (7) | 0.0258 (6) | |
O10_7 | 0.46499 (13) | 0.27721 (14) | 0.19915 (7) | 0.0247 (5) | |
N5_8 | 0.40960 (17) | 0.31575 (18) | 0.48080 (9) | 0.0157 (6) | |
O8_8 | 0.41508 (13) | 0.38863 (14) | 0.45253 (7) | 0.0197 (5) | |
O9_8 | 0.34573 (14) | 0.25648 (14) | 0.46812 (7) | 0.0220 (5) | |
O10_8 | 0.46404 (14) | 0.30282 (14) | 0.52061 (7) | 0.0240 (5) | |
N6_9 | 0.39767 (18) | 0.31952 (18) | 0.81310 (9) | 0.0170 (6) | |
O8_9 | 0.41554 (14) | 0.39554 (14) | 0.78942 (7) | 0.0220 (5) | |
O9_9 | 0.31877 (13) | 0.28233 (14) | 0.80273 (7) | 0.0199 (5) | |
O10_9 | 0.45534 (13) | 0.28318 (14) | 0.84635 (7) | 0.0217 (5) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Zn1_1 | 0.0129 (2) | 0.0121 (2) | 0.01145 (17) | 0.00096 (17) | 0.00171 (15) | −0.00028 (16) |
O1_1 | 0.0169 (12) | 0.0148 (12) | 0.0119 (10) | −0.0029 (10) | −0.0002 (9) | −0.0017 (9) |
O2_1 | 0.0129 (12) | 0.0185 (12) | 0.0154 (11) | 0.0000 (10) | 0.0031 (9) | −0.0023 (9) |
O3_1 | 0.0144 (12) | 0.0176 (13) | 0.0139 (10) | −0.0011 (10) | 0.0033 (9) | −0.0051 (9) |
O4_1 | 0.0171 (12) | 0.0199 (13) | 0.0140 (10) | −0.0041 (10) | 0.0035 (9) | −0.0028 (9) |
O5_1 | 0.0162 (12) | 0.0191 (13) | 0.0142 (10) | −0.0039 (10) | 0.0024 (9) | −0.0027 (9) |
O6_1 | 0.0278 (14) | 0.0182 (14) | 0.0113 (11) | 0.0095 (11) | 0.0012 (11) | 0.0010 (10) |
O7_1 | 0.0230 (14) | 0.0174 (14) | 0.0174 (12) | 0.0084 (11) | −0.0024 (10) | −0.0016 (10) |
C1_1 | 0.0168 (18) | 0.0153 (19) | 0.0223 (17) | −0.0059 (15) | 0.0064 (14) | −0.0038 (14) |
C2_1 | 0.0138 (18) | 0.024 (2) | 0.0233 (17) | −0.0026 (16) | 0.0033 (15) | −0.0073 (15) |
C3_1 | 0.0230 (19) | 0.0169 (19) | 0.0104 (15) | −0.0010 (15) | 0.0002 (14) | −0.0025 (13) |
C4_1 | 0.024 (2) | 0.0140 (18) | 0.0113 (15) | −0.0003 (15) | 0.0036 (14) | −0.0038 (13) |
C5_1 | 0.0143 (17) | 0.029 (2) | 0.0140 (14) | −0.0009 (16) | 0.0086 (13) | 0.0004 (15) |
C6_1 | 0.0200 (19) | 0.024 (2) | 0.0175 (16) | −0.0087 (16) | 0.0075 (14) | −0.0013 (14) |
C7_1 | 0.022 (2) | 0.017 (2) | 0.0175 (16) | −0.0058 (16) | 0.0018 (14) | −0.0043 (14) |
C8_1 | 0.022 (2) | 0.0153 (19) | 0.0194 (17) | −0.0003 (15) | −0.0004 (15) | −0.0038 (14) |
C9_1 | 0.0153 (18) | 0.021 (2) | 0.0120 (15) | 0.0014 (15) | 0.0037 (14) | 0.0007 (14) |
C10_1 | 0.0186 (18) | 0.0196 (19) | 0.0119 (15) | −0.0022 (16) | 0.0050 (14) | 0.0018 (13) |
Zn2_2 | 0.01263 (19) | 0.0114 (2) | 0.01266 (17) | 0.00049 (15) | 0.00197 (14) | −0.00005 (14) |
O1_2 | 0.0165 (12) | 0.0169 (12) | 0.0107 (10) | −0.0036 (10) | 0.0011 (9) | −0.0005 (9) |
O2_2 | 0.0131 (12) | 0.0211 (12) | 0.0113 (10) | −0.0014 (10) | 0.0046 (9) | −0.0007 (9) |
O3_2 | 0.0127 (12) | 0.0181 (13) | 0.0155 (10) | −0.0041 (10) | 0.0020 (9) | −0.0034 (9) |
O4_2 | 0.0191 (12) | 0.0161 (12) | 0.0138 (10) | −0.0037 (10) | 0.0047 (9) | −0.0015 (9) |
O5_2 | 0.0162 (12) | 0.0203 (13) | 0.0158 (10) | −0.0047 (10) | 0.0038 (9) | −0.0066 (9) |
O6_2 | 0.0234 (14) | 0.0150 (14) | 0.0127 (12) | 0.0043 (11) | 0.0001 (10) | −0.0022 (10) |
O7_2 | 0.0239 (14) | 0.0143 (14) | 0.0154 (12) | 0.0043 (11) | −0.0029 (10) | −0.0032 (10) |
C1_2 | 0.0178 (18) | 0.021 (2) | 0.0208 (17) | −0.0057 (16) | 0.0014 (14) | −0.0002 (14) |
C2_2 | 0.0184 (19) | 0.0177 (19) | 0.0193 (16) | −0.0061 (15) | 0.0041 (14) | −0.0016 (14) |
C3_2 | 0.0228 (19) | 0.0206 (19) | 0.0133 (15) | −0.0019 (16) | −0.0007 (14) | −0.0030 (14) |
C4_2 | 0.0198 (19) | 0.0156 (18) | 0.0155 (15) | 0.0029 (15) | 0.0043 (14) | −0.0038 (14) |
C5_2 | 0.0155 (17) | 0.026 (2) | 0.0166 (15) | −0.0020 (16) | 0.0044 (13) | 0.0008 (15) |
C6_2 | 0.0167 (18) | 0.027 (2) | 0.0161 (16) | −0.0058 (16) | 0.0062 (14) | −0.0006 (14) |
C7_2 | 0.0218 (19) | 0.0165 (19) | 0.0188 (16) | −0.0017 (15) | 0.0046 (15) | −0.0026 (14) |
C8_2 | 0.0153 (18) | 0.0176 (19) | 0.0206 (17) | −0.0030 (15) | 0.0006 (14) | −0.0045 (14) |
C9_2 | 0.0199 (19) | 0.020 (2) | 0.0124 (15) | 0.0017 (16) | 0.0054 (14) | 0.0003 (14) |
C10_2 | 0.0213 (19) | 0.024 (2) | 0.0128 (15) | −0.0006 (16) | 0.0033 (14) | 0.0016 (14) |
Zn3_3 | 0.01274 (19) | 0.0124 (2) | 0.01267 (17) | 0.00061 (15) | 0.00236 (14) | −0.00056 (15) |
O1_3 | 0.0143 (11) | 0.0181 (12) | 0.0123 (10) | −0.0024 (10) | 0.0007 (9) | −0.0009 (9) |
O2_3 | 0.0146 (12) | 0.0174 (12) | 0.0152 (11) | −0.0006 (10) | 0.0039 (9) | −0.0009 (9) |
O3_3 | 0.0157 (12) | 0.0181 (13) | 0.0149 (10) | 0.0017 (10) | 0.0016 (9) | −0.0016 (10) |
O4_3 | 0.0216 (12) | 0.0204 (13) | 0.0133 (11) | −0.0025 (10) | 0.0041 (9) | −0.0024 (9) |
O5_3 | 0.0164 (12) | 0.0216 (13) | 0.0145 (10) | −0.0074 (10) | 0.0034 (9) | −0.0048 (9) |
O6_3 | 0.0284 (14) | 0.0181 (14) | 0.0114 (11) | 0.0094 (11) | 0.0026 (12) | 0.0002 (10) |
O7_3 | 0.0271 (14) | 0.0191 (14) | 0.0153 (12) | 0.0084 (11) | −0.0010 (11) | −0.0014 (10) |
C1_3 | 0.026 (2) | 0.018 (2) | 0.0224 (17) | −0.0061 (16) | 0.0042 (15) | −0.0046 (15) |
C2_3 | 0.0202 (19) | 0.022 (2) | 0.0251 (18) | −0.0096 (16) | 0.0039 (15) | −0.0078 (15) |
C3_3 | 0.0209 (19) | 0.0176 (19) | 0.0146 (16) | 0.0009 (15) | 0.0004 (14) | −0.0064 (14) |
C4_3 | 0.0212 (19) | 0.0143 (19) | 0.0142 (15) | 0.0043 (15) | 0.0015 (14) | −0.0018 (13) |
C5_3 | 0.0120 (17) | 0.035 (2) | 0.0182 (16) | −0.0058 (16) | 0.0054 (14) | −0.0010 (15) |
C6_3 | 0.0217 (19) | 0.031 (2) | 0.0191 (17) | −0.0131 (16) | 0.0055 (15) | −0.0023 (15) |
C7_3 | 0.0217 (19) | 0.018 (2) | 0.0219 (17) | −0.0050 (15) | 0.0049 (15) | −0.0030 (14) |
C8_3 | 0.0185 (19) | 0.021 (2) | 0.0203 (17) | −0.0067 (15) | −0.0010 (15) | −0.0023 (15) |
C9_3 | 0.0185 (18) | 0.0178 (19) | 0.0097 (15) | 0.0028 (15) | 0.0063 (14) | 0.0004 (13) |
C10_3 | 0.0208 (19) | 0.0204 (19) | 0.0117 (15) | 0.0018 (16) | 0.0021 (14) | 0.0022 (13) |
N1_4 | 0.0177 (16) | 0.0157 (17) | 0.0140 (14) | 0.0035 (14) | 0.0032 (12) | −0.0029 (12) |
O8_4 | 0.0262 (13) | 0.0148 (13) | 0.0185 (11) | −0.0032 (10) | 0.0043 (10) | 0.0034 (10) |
O9_4 | 0.0297 (14) | 0.0186 (13) | 0.0199 (12) | −0.0116 (11) | −0.0011 (10) | 0.0030 (10) |
O10_4 | 0.0236 (13) | 0.0308 (15) | 0.0187 (11) | 0.0100 (11) | −0.0066 (10) | 0.0012 (10) |
N2_5 | 0.0179 (16) | 0.0157 (17) | 0.0183 (14) | 0.0031 (13) | 0.0056 (13) | −0.0005 (13) |
O8_5 | 0.0225 (13) | 0.0157 (13) | 0.0228 (11) | −0.0020 (10) | 0.0054 (10) | 0.0051 (10) |
O9_5 | 0.0259 (13) | 0.0173 (13) | 0.0199 (11) | −0.0107 (11) | −0.0003 (10) | −0.0001 (10) |
O10_5 | 0.0252 (13) | 0.0245 (14) | 0.0198 (12) | 0.0044 (11) | −0.0088 (10) | −0.0012 (10) |
N3_6 | 0.0238 (17) | 0.0175 (17) | 0.0160 (14) | 0.0018 (14) | 0.0084 (13) | −0.0034 (13) |
O8_6 | 0.0393 (16) | 0.0193 (14) | 0.0471 (15) | −0.0050 (12) | 0.0179 (12) | 0.0102 (12) |
O9_6 | 0.0228 (13) | 0.0273 (14) | 0.0192 (11) | −0.0031 (11) | −0.0058 (10) | −0.0030 (10) |
O10_6 | 0.0234 (13) | 0.0291 (14) | 0.0204 (12) | 0.0060 (11) | −0.0039 (10) | 0.0033 (10) |
N4_7 | 0.0217 (16) | 0.0132 (17) | 0.0160 (14) | 0.0048 (13) | 0.0053 (13) | −0.0033 (12) |
O8_7 | 0.0484 (17) | 0.0160 (14) | 0.0459 (15) | −0.0013 (12) | 0.0273 (13) | 0.0108 (12) |
O9_7 | 0.0239 (14) | 0.0336 (15) | 0.0181 (12) | −0.0073 (11) | −0.0055 (10) | −0.0064 (10) |
O10_7 | 0.0230 (13) | 0.0288 (14) | 0.0202 (12) | 0.0063 (11) | −0.0072 (10) | 0.0019 (10) |
N5_8 | 0.0185 (16) | 0.0157 (17) | 0.0135 (14) | 0.0016 (13) | 0.0046 (13) | −0.0042 (12) |
O8_8 | 0.0264 (13) | 0.0150 (13) | 0.0174 (11) | −0.0049 (10) | 0.0014 (10) | 0.0050 (10) |
O9_8 | 0.0308 (13) | 0.0155 (13) | 0.0188 (11) | −0.0118 (11) | −0.0019 (10) | −0.0002 (9) |
O10_8 | 0.0225 (13) | 0.0254 (14) | 0.0216 (12) | 0.0044 (11) | −0.0086 (10) | 0.0026 (10) |
N6_9 | 0.0219 (17) | 0.0168 (17) | 0.0128 (13) | 0.0007 (14) | 0.0040 (13) | −0.0051 (12) |
O8_9 | 0.0284 (14) | 0.0165 (13) | 0.0214 (11) | −0.0057 (11) | 0.0043 (10) | 0.0041 (10) |
O9_9 | 0.0210 (13) | 0.0166 (13) | 0.0211 (11) | −0.0045 (10) | −0.0022 (10) | 0.0015 (9) |
O10_9 | 0.0185 (13) | 0.0270 (14) | 0.0182 (11) | 0.0060 (11) | −0.0047 (10) | 0.0023 (10) |
Zn1_1—O7_1 | 1.989 (2) | C5_2—H5A_2 | 0.9900 |
Zn1_1—O6_1 | 1.999 (2) | C5_2—H5B_2 | 0.9900 |
Zn1_1—O5_1 | 2.1482 (18) | C6_2—H6A_2 | 0.9900 |
Zn1_1—O2_1 | 2.2098 (19) | C6_2—H6B_2 | 0.9900 |
Zn1_1—O3_1 | 2.2265 (18) | C7_2—C8_2 | 1.508 (4) |
Zn1_1—O4_1 | 2.2709 (19) | C7_2—H7A_2 | 0.9900 |
Zn1_1—O1_1 | 2.2786 (19) | C7_2—H7B_2 | 0.9900 |
O1_1—C1_1 | 1.432 (3) | C8_2—H8A_2 | 0.9900 |
O1_1—C10_1 | 1.439 (3) | C8_2—H8B_2 | 0.9900 |
O2_1—C2_1 | 1.440 (3) | C9_2—C10_2 | 1.502 (4) |
O2_1—C3_1 | 1.441 (3) | C9_2—H9A_2 | 0.9900 |
O3_1—C5_1 | 1.442 (3) | C9_2—H9B_2 | 0.9900 |
O3_1—C4_1 | 1.444 (3) | C10_2—H10A_2 | 0.9900 |
O4_1—C6_1 | 1.435 (3) | C10_2—H10B_2 | 0.9900 |
O4_1—C7_1 | 1.441 (3) | Zn3_3—O7_3 | 1.984 (2) |
O5_1—C8_1 | 1.428 (3) | Zn3_3—O6_3 | 1.993 (2) |
O5_1—C9_1 | 1.430 (3) | Zn3_3—O5_3 | 2.1514 (18) |
O6_1—H6W1_1 | 0.794 (17) | Zn3_3—O2_3 | 2.1967 (19) |
O6_1—H6W2_1 | 0.729 (17) | Zn3_3—O3_3 | 2.2204 (18) |
O7_1—H7W1_1 | 0.756 (18) | Zn3_3—O1_3 | 2.2817 (19) |
O7_1—H7W2_1 | 0.795 (17) | Zn3_3—O4_3 | 2.2826 (19) |
C1_1—C2_1 | 1.506 (3) | O1_3—C10_3 | 1.436 (3) |
C1_1—H1A_1 | 0.9900 | O1_3—C1_3 | 1.440 (3) |
C1_1—H1B_1 | 0.9900 | O2_3—C3_3 | 1.442 (3) |
C2_1—H2A_1 | 0.9900 | O2_3—C2_3 | 1.444 (3) |
C2_1—H2B_1 | 0.9900 | O3_3—C4_3 | 1.436 (3) |
C3_1—C4_1 | 1.500 (4) | O3_3—C5_3 | 1.441 (3) |
C3_1—H3A_1 | 0.9900 | O4_3—C7_3 | 1.439 (3) |
C3_1—H3B_1 | 0.9900 | O4_3—C6_3 | 1.441 (3) |
C4_1—H4A_1 | 0.9900 | O5_3—C9_3 | 1.430 (3) |
C4_1—H4B_1 | 0.9900 | O5_3—C8_3 | 1.434 (3) |
C5_1—C6_1 | 1.506 (4) | O6_3—H6W1_3 | 0.762 (17) |
C5_1—H5A_1 | 0.9900 | O6_3—H6W2_3 | 0.727 (17) |
C5_1—H5B_1 | 0.9900 | O7_3—H7W1_3 | 0.758 (18) |
C6_1—H6A_1 | 0.9900 | O7_3—H7W2_3 | 0.767 (18) |
C6_1—H6B_1 | 0.9900 | C1_3—C2_3 | 1.504 (3) |
C7_1—C8_1 | 1.507 (3) | C1_3—H1A_3 | 0.9900 |
C7_1—H7A_1 | 0.9900 | C1_3—H1B_3 | 0.9900 |
C7_1—H7B_1 | 0.9900 | C2_3—H2A_3 | 0.9900 |
C8_1—H8A_1 | 0.9900 | C2_3—H2B_3 | 0.9900 |
C8_1—H8B_1 | 0.9900 | C3_3—C4_3 | 1.511 (4) |
C9_1—C10_1 | 1.507 (4) | C3_3—H3A_3 | 0.9900 |
C9_1—H9A_1 | 0.9900 | C3_3—H3B_3 | 0.9900 |
C9_1—H9B_1 | 0.9900 | C4_3—H4A_3 | 0.9900 |
C10_1—H10A_1 | 0.9900 | C4_3—H4B_3 | 0.9900 |
C10_1—H10B_1 | 0.9900 | C5_3—C6_3 | 1.500 (4) |
Zn2_2—O7_2 | 1.987 (2) | C5_3—H5A_3 | 0.9900 |
Zn2_2—O6_2 | 2.001 (2) | C5_3—H5B_3 | 0.9900 |
Zn2_2—O5_2 | 2.1494 (18) | C6_3—H6A_3 | 0.9900 |
Zn2_2—O2_2 | 2.2152 (19) | C6_3—H6B_3 | 0.9900 |
Zn2_2—O3_2 | 2.2238 (18) | C7_3—C8_3 | 1.499 (4) |
Zn2_2—O4_2 | 2.2741 (19) | C7_3—H7A_3 | 0.9900 |
Zn2_2—O1_2 | 2.2773 (19) | C7_3—H7B_3 | 0.9900 |
O1_2—C10_2 | 1.436 (3) | C8_3—H8A_3 | 0.9900 |
O1_2—C1_2 | 1.437 (3) | C8_3—H8B_3 | 0.9900 |
O2_2—C2_2 | 1.435 (3) | C9_3—C10_3 | 1.509 (4) |
O2_2—C3_2 | 1.436 (3) | C9_3—H9A_3 | 0.9900 |
O3_2—C4_2 | 1.441 (3) | C9_3—H9B_3 | 0.9900 |
O3_2—C5_2 | 1.444 (3) | C10_3—H10A_3 | 0.9900 |
O4_2—C7_2 | 1.435 (3) | C10_3—H10B_3 | 0.9900 |
O4_2—C6_2 | 1.438 (3) | N1_4—O10_4 | 1.236 (3) |
O5_2—C9_2 | 1.425 (3) | N1_4—O8_4 | 1.257 (3) |
O5_2—C8_2 | 1.437 (3) | N1_4—O9_4 | 1.268 (3) |
O6_2—H6W1_2 | 0.776 (17) | N2_5—O10_5 | 1.234 (3) |
O6_2—H6W2_2 | 0.767 (17) | N2_5—O9_5 | 1.263 (3) |
O7_2—H7W1_2 | 0.796 (17) | N2_5—O8_5 | 1.263 (3) |
O7_2—H7W2_2 | 0.745 (17) | N3_6—O10_6 | 1.232 (3) |
C1_2—C2_2 | 1.501 (3) | N3_6—O8_6 | 1.241 (3) |
C1_2—H1A_2 | 0.9900 | N3_6—O9_6 | 1.277 (3) |
C1_2—H1B_2 | 0.9900 | N4_7—O10_7 | 1.235 (3) |
C2_2—H2A_2 | 0.9900 | N4_7—O8_7 | 1.244 (3) |
C2_2—H2B_2 | 0.9900 | N4_7—O9_7 | 1.269 (3) |
C3_2—C4_2 | 1.502 (4) | N5_8—O10_8 | 1.233 (3) |
C3_2—H3A_2 | 0.9900 | N5_8—O8_8 | 1.260 (3) |
C3_2—H3B_2 | 0.9900 | N5_8—O9_8 | 1.266 (3) |
C4_2—H4A_2 | 0.9900 | N6_9—O10_9 | 1.238 (3) |
C4_2—H4B_2 | 0.9900 | N6_9—O9_9 | 1.268 (3) |
C5_2—C6_2 | 1.496 (4) | N6_9—O8_9 | 1.268 (3) |
O7_1—Zn1_1—O6_1 | 177.29 (8) | O3_2—C4_2—C3_2 | 106.8 (2) |
O7_1—Zn1_1—O5_1 | 90.49 (8) | O3_2—C4_2—H4A_2 | 110.4 |
O6_1—Zn1_1—O5_1 | 87.44 (8) | C3_2—C4_2—H4A_2 | 110.4 |
O7_1—Zn1_1—O2_1 | 82.46 (8) | O3_2—C4_2—H4B_2 | 110.4 |
O6_1—Zn1_1—O2_1 | 98.19 (8) | C3_2—C4_2—H4B_2 | 110.4 |
O5_1—Zn1_1—O2_1 | 143.69 (7) | H4A_2—C4_2—H4B_2 | 108.6 |
O7_1—Zn1_1—O3_1 | 96.93 (8) | O3_2—C5_2—C6_2 | 106.2 (2) |
O6_1—Zn1_1—O3_1 | 85.77 (8) | O3_2—C5_2—H5A_2 | 110.5 |
O5_1—Zn1_1—O3_1 | 143.15 (7) | C6_2—C5_2—H5A_2 | 110.5 |
O2_1—Zn1_1—O3_1 | 73.16 (7) | O3_2—C5_2—H5B_2 | 110.5 |
O7_1—Zn1_1—O4_1 | 88.54 (8) | C6_2—C5_2—H5B_2 | 110.5 |
O6_1—Zn1_1—O4_1 | 92.42 (9) | H5A_2—C5_2—H5B_2 | 108.7 |
O5_1—Zn1_1—O4_1 | 70.70 (7) | O4_2—C6_2—C5_2 | 106.7 (2) |
O2_1—Zn1_1—O4_1 | 143.99 (7) | O4_2—C6_2—H6A_2 | 110.4 |
O3_1—Zn1_1—O4_1 | 73.45 (7) | C5_2—C6_2—H6A_2 | 110.4 |
O7_1—Zn1_1—O1_1 | 88.84 (8) | O4_2—C6_2—H6B_2 | 110.4 |
O6_1—Zn1_1—O1_1 | 88.84 (8) | C5_2—C6_2—H6B_2 | 110.4 |
O5_1—Zn1_1—O1_1 | 71.16 (7) | H6A_2—C6_2—H6B_2 | 108.6 |
O2_1—Zn1_1—O1_1 | 73.12 (7) | O4_2—C7_2—C8_2 | 107.0 (2) |
O3_1—Zn1_1—O1_1 | 144.67 (7) | O4_2—C7_2—H7A_2 | 110.3 |
O4_1—Zn1_1—O1_1 | 141.74 (7) | C8_2—C7_2—H7A_2 | 110.3 |
C1_1—O1_1—C10_1 | 113.0 (2) | O4_2—C7_2—H7B_2 | 110.3 |
C1_1—O1_1—Zn1_1 | 111.52 (15) | C8_2—C7_2—H7B_2 | 110.3 |
C10_1—O1_1—Zn1_1 | 109.80 (15) | H7A_2—C7_2—H7B_2 | 108.6 |
C2_1—O2_1—C3_1 | 114.3 (2) | O5_2—C8_2—C7_2 | 106.1 (2) |
C2_1—O2_1—Zn1_1 | 114.11 (15) | O5_2—C8_2—H8A_2 | 110.5 |
C3_1—O2_1—Zn1_1 | 113.20 (16) | C7_2—C8_2—H8A_2 | 110.5 |
C5_1—O3_1—C4_1 | 114.4 (2) | O5_2—C8_2—H8B_2 | 110.5 |
C5_1—O3_1—Zn1_1 | 111.59 (14) | C7_2—C8_2—H8B_2 | 110.5 |
C4_1—O3_1—Zn1_1 | 113.42 (15) | H8A_2—C8_2—H8B_2 | 108.7 |
C6_1—O4_1—C7_1 | 114.0 (2) | O5_2—C9_2—C10_2 | 105.9 (2) |
C6_1—O4_1—Zn1_1 | 112.44 (15) | O5_2—C9_2—H9A_2 | 110.6 |
C7_1—O4_1—Zn1_1 | 110.27 (16) | C10_2—C9_2—H9A_2 | 110.6 |
C8_1—O5_1—C9_1 | 116.4 (2) | O5_2—C9_2—H9B_2 | 110.6 |
C8_1—O5_1—Zn1_1 | 122.67 (16) | C10_2—C9_2—H9B_2 | 110.6 |
C9_1—O5_1—Zn1_1 | 120.95 (15) | H9A_2—C9_2—H9B_2 | 108.7 |
Zn1_1—O6_1—H6W1_1 | 115 (2) | O1_2—C10_2—C9_2 | 106.4 (2) |
Zn1_1—O6_1—H6W2_1 | 136 (2) | O1_2—C10_2—H10A_2 | 110.4 |
H6W1_1—O6_1—H6W2_1 | 108 (2) | C9_2—C10_2—H10A_2 | 110.4 |
Zn1_1—O7_1—H7W1_1 | 128 (2) | O1_2—C10_2—H10B_2 | 110.4 |
Zn1_1—O7_1—H7W2_1 | 118 (2) | C9_2—C10_2—H10B_2 | 110.4 |
H7W1_1—O7_1—H7W2_1 | 108 (2) | H10A_2—C10_2—H10B_2 | 108.6 |
O1_1—C1_1—C2_1 | 106.5 (2) | O7_3—Zn3_3—O6_3 | 178.68 (8) |
O1_1—C1_1—H1A_1 | 110.4 | O7_3—Zn3_3—O5_3 | 88.60 (8) |
C2_1—C1_1—H1A_1 | 110.4 | O6_3—Zn3_3—O5_3 | 90.14 (8) |
O1_1—C1_1—H1B_1 | 110.4 | O7_3—Zn3_3—O2_3 | 83.70 (8) |
C2_1—C1_1—H1B_1 | 110.4 | O6_3—Zn3_3—O2_3 | 97.09 (8) |
H1A_1—C1_1—H1B_1 | 108.6 | O5_3—Zn3_3—O2_3 | 143.18 (7) |
O2_1—C2_1—C1_1 | 106.0 (2) | O7_3—Zn3_3—O3_3 | 96.80 (8) |
O2_1—C2_1—H2A_1 | 110.5 | O6_3—Zn3_3—O3_3 | 84.45 (8) |
C1_1—C2_1—H2A_1 | 110.5 | O5_3—Zn3_3—O3_3 | 143.46 (7) |
O2_1—C2_1—H2B_1 | 110.5 | O2_3—Zn3_3—O3_3 | 73.33 (7) |
C1_1—C2_1—H2B_1 | 110.5 | O7_3—Zn3_3—O1_3 | 91.82 (8) |
H2A_1—C2_1—H2B_1 | 108.7 | O6_3—Zn3_3—O1_3 | 87.40 (8) |
O2_1—C3_1—C4_1 | 105.0 (2) | O5_3—Zn3_3—O1_3 | 71.14 (7) |
O2_1—C3_1—H3A_1 | 110.7 | O2_3—Zn3_3—O1_3 | 73.17 (7) |
C4_1—C3_1—H3A_1 | 110.7 | O3_3—Zn3_3—O1_3 | 144.18 (7) |
O2_1—C3_1—H3B_1 | 110.7 | O7_3—Zn3_3—O4_3 | 88.07 (9) |
C4_1—C3_1—H3B_1 | 110.7 | O6_3—Zn3_3—O4_3 | 91.88 (9) |
H3A_1—C3_1—H3B_1 | 108.8 | O5_3—Zn3_3—O4_3 | 70.90 (7) |
O3_1—C4_1—C3_1 | 106.1 (2) | O2_3—Zn3_3—O4_3 | 144.24 (7) |
O3_1—C4_1—H4A_1 | 110.5 | O3_3—Zn3_3—O4_3 | 73.20 (7) |
C3_1—C4_1—H4A_1 | 110.5 | O1_3—Zn3_3—O4_3 | 142.03 (7) |
O3_1—C4_1—H4B_1 | 110.5 | C10_3—O1_3—C1_3 | 112.8 (2) |
C3_1—C4_1—H4B_1 | 110.5 | C10_3—O1_3—Zn3_3 | 110.96 (15) |
H4A_1—C4_1—H4B_1 | 108.7 | C1_3—O1_3—Zn3_3 | 111.39 (15) |
O3_1—C5_1—C6_1 | 106.0 (2) | C3_3—O2_3—C2_3 | 113.3 (2) |
O3_1—C5_1—H5A_1 | 110.5 | C3_3—O2_3—Zn3_3 | 113.98 (16) |
C6_1—C5_1—H5A_1 | 110.5 | C2_3—O2_3—Zn3_3 | 114.46 (15) |
O3_1—C5_1—H5B_1 | 110.5 | C4_3—O3_3—C5_3 | 114.4 (2) |
C6_1—C5_1—H5B_1 | 110.5 | C4_3—O3_3—Zn3_3 | 113.30 (15) |
H5A_1—C5_1—H5B_1 | 108.7 | C5_3—O3_3—Zn3_3 | 113.11 (15) |
O4_1—C6_1—C5_1 | 106.7 (2) | C7_3—O4_3—C6_3 | 113.5 (2) |
O4_1—C6_1—H6A_1 | 110.4 | C7_3—O4_3—Zn3_3 | 109.40 (16) |
C5_1—C6_1—H6A_1 | 110.4 | C6_3—O4_3—Zn3_3 | 111.63 (15) |
O4_1—C6_1—H6B_1 | 110.4 | C9_3—O5_3—C8_3 | 116.7 (2) |
C5_1—C6_1—H6B_1 | 110.4 | C9_3—O5_3—Zn3_3 | 120.79 (15) |
H6A_1—C6_1—H6B_1 | 108.6 | C8_3—O5_3—Zn3_3 | 121.98 (16) |
O4_1—C7_1—C8_1 | 106.8 (2) | Zn3_3—O6_3—H6W1_3 | 119 (2) |
O4_1—C7_1—H7A_1 | 110.4 | Zn3_3—O6_3—H6W2_3 | 126 (2) |
C8_1—C7_1—H7A_1 | 110.4 | H6W1_3—O6_3—H6W2_3 | 115 (3) |
O4_1—C7_1—H7B_1 | 110.4 | Zn3_3—O7_3—H7W1_3 | 128 (2) |
C8_1—C7_1—H7B_1 | 110.4 | Zn3_3—O7_3—H7W2_3 | 118 (2) |
H7A_1—C7_1—H7B_1 | 108.6 | H7W1_3—O7_3—H7W2_3 | 112 (3) |
O5_1—C8_1—C7_1 | 105.9 (2) | O1_3—C1_3—C2_3 | 106.5 (2) |
O5_1—C8_1—H8A_1 | 110.5 | O1_3—C1_3—H1A_3 | 110.4 |
C7_1—C8_1—H8A_1 | 110.5 | C2_3—C1_3—H1A_3 | 110.4 |
O5_1—C8_1—H8B_1 | 110.5 | O1_3—C1_3—H1B_3 | 110.4 |
C7_1—C8_1—H8B_1 | 110.5 | C2_3—C1_3—H1B_3 | 110.4 |
H8A_1—C8_1—H8B_1 | 108.7 | H1A_3—C1_3—H1B_3 | 108.6 |
O5_1—C9_1—C10_1 | 106.2 (2) | O2_3—C2_3—C1_3 | 105.7 (2) |
O5_1—C9_1—H9A_1 | 110.5 | O2_3—C2_3—H2A_3 | 110.6 |
C10_1—C9_1—H9A_1 | 110.5 | C1_3—C2_3—H2A_3 | 110.6 |
O5_1—C9_1—H9B_1 | 110.5 | O2_3—C2_3—H2B_3 | 110.6 |
C10_1—C9_1—H9B_1 | 110.5 | C1_3—C2_3—H2B_3 | 110.6 |
H9A_1—C9_1—H9B_1 | 108.7 | H2A_3—C2_3—H2B_3 | 108.7 |
O1_1—C10_1—C9_1 | 105.2 (2) | O2_3—C3_3—C4_3 | 105.1 (2) |
O1_1—C10_1—H10A_1 | 110.7 | O2_3—C3_3—H3A_3 | 110.7 |
C9_1—C10_1—H10A_1 | 110.7 | C4_3—C3_3—H3A_3 | 110.7 |
O1_1—C10_1—H10B_1 | 110.7 | O2_3—C3_3—H3B_3 | 110.7 |
C9_1—C10_1—H10B_1 | 110.7 | C4_3—C3_3—H3B_3 | 110.7 |
H10A_1—C10_1—H10B_1 | 108.8 | H3A_3—C3_3—H3B_3 | 108.8 |
O7_2—Zn2_2—O6_2 | 177.16 (8) | O3_3—C4_3—C3_3 | 105.7 (2) |
O7_2—Zn2_2—O5_2 | 88.64 (8) | O3_3—C4_3—H4A_3 | 110.6 |
O6_2—Zn2_2—O5_2 | 88.54 (8) | C3_3—C4_3—H4A_3 | 110.6 |
O7_2—Zn2_2—O2_2 | 82.82 (8) | O3_3—C4_3—H4B_3 | 110.6 |
O6_2—Zn2_2—O2_2 | 99.31 (8) | C3_3—C4_3—H4B_3 | 110.6 |
O5_2—Zn2_2—O2_2 | 143.64 (7) | H4A_3—C4_3—H4B_3 | 108.7 |
O7_2—Zn2_2—O3_2 | 97.31 (8) | O3_3—C5_3—C6_3 | 106.0 (2) |
O6_2—Zn2_2—O3_2 | 85.15 (7) | O3_3—C5_3—H5A_3 | 110.5 |
O5_2—Zn2_2—O3_2 | 143.62 (7) | C6_3—C5_3—H5A_3 | 110.5 |
O2_2—Zn2_2—O3_2 | 72.70 (7) | O3_3—C5_3—H5B_3 | 110.5 |
O7_2—Zn2_2—O4_2 | 88.83 (8) | C6_3—C5_3—H5B_3 | 110.5 |
O6_2—Zn2_2—O4_2 | 90.50 (8) | H5A_3—C5_3—H5B_3 | 108.7 |
O5_2—Zn2_2—O4_2 | 70.53 (7) | O4_3—C6_3—C5_3 | 106.6 (2) |
O2_2—Zn2_2—O4_2 | 143.97 (7) | O4_3—C6_3—H6A_3 | 110.4 |
O3_2—Zn2_2—O4_2 | 73.73 (7) | C5_3—C6_3—H6A_3 | 110.4 |
O7_2—Zn2_2—O1_2 | 90.10 (8) | O4_3—C6_3—H6B_3 | 110.4 |
O6_2—Zn2_2—O1_2 | 88.74 (8) | C5_3—C6_3—H6B_3 | 110.4 |
O5_2—Zn2_2—O1_2 | 71.82 (7) | H6A_3—C6_3—H6B_3 | 108.6 |
O2_2—Zn2_2—O1_2 | 72.92 (7) | O4_3—C7_3—C8_3 | 107.1 (2) |
O3_2—Zn2_2—O1_2 | 143.54 (7) | O4_3—C7_3—H7A_3 | 110.3 |
O4_2—Zn2_2—O1_2 | 142.35 (6) | C8_3—C7_3—H7A_3 | 110.3 |
C10_2—O1_2—C1_2 | 112.9 (2) | O4_3—C7_3—H7B_3 | 110.3 |
C10_2—O1_2—Zn2_2 | 109.72 (16) | C8_3—C7_3—H7B_3 | 110.3 |
C1_2—O1_2—Zn2_2 | 111.21 (15) | H7A_3—C7_3—H7B_3 | 108.5 |
C2_2—O2_2—C3_2 | 114.3 (2) | O5_3—C8_3—C7_3 | 106.4 (2) |
C2_2—O2_2—Zn2_2 | 114.91 (15) | O5_3—C8_3—H8A_3 | 110.5 |
C3_2—O2_2—Zn2_2 | 114.85 (16) | C7_3—C8_3—H8A_3 | 110.5 |
C4_2—O3_2—C5_2 | 114.2 (2) | O5_3—C8_3—H8B_3 | 110.5 |
C4_2—O3_2—Zn2_2 | 114.03 (15) | C7_3—C8_3—H8B_3 | 110.5 |
C5_2—O3_2—Zn2_2 | 111.31 (14) | H8A_3—C8_3—H8B_3 | 108.6 |
C7_2—O4_2—C6_2 | 113.9 (2) | O5_3—C9_3—C10_3 | 106.1 (2) |
C7_2—O4_2—Zn2_2 | 110.00 (16) | O5_3—C9_3—H9A_3 | 110.5 |
C6_2—O4_2—Zn2_2 | 111.60 (15) | C10_3—C9_3—H9A_3 | 110.5 |
C9_2—O5_2—C8_2 | 116.4 (2) | O5_3—C9_3—H9B_3 | 110.5 |
C9_2—O5_2—Zn2_2 | 120.32 (16) | C10_3—C9_3—H9B_3 | 110.5 |
C8_2—O5_2—Zn2_2 | 122.55 (16) | H9A_3—C9_3—H9B_3 | 108.7 |
Zn2_2—O6_2—H6W1_2 | 116 (2) | O1_3—C10_3—C9_3 | 105.2 (2) |
Zn2_2—O6_2—H6W2_2 | 116 (2) | O1_3—C10_3—H10A_3 | 110.7 |
H6W1_2—O6_2—H6W2_2 | 110 (2) | C9_3—C10_3—H10A_3 | 110.7 |
Zn2_2—O7_2—H7W1_2 | 119 (2) | O1_3—C10_3—H10B_3 | 110.7 |
Zn2_2—O7_2—H7W2_2 | 125 (2) | C9_3—C10_3—H10B_3 | 110.7 |
H7W1_2—O7_2—H7W2_2 | 111 (2) | H10A_3—C10_3—H10B_3 | 108.8 |
O1_2—C1_2—C2_2 | 107.0 (2) | O10_4—N1_4—O8_4 | 120.7 (3) |
O1_2—C1_2—H1A_2 | 110.3 | O10_4—N1_4—O9_4 | 120.1 (2) |
C2_2—C1_2—H1A_2 | 110.3 | O8_4—N1_4—O9_4 | 119.1 (2) |
O1_2—C1_2—H1B_2 | 110.3 | O10_5—N2_5—O9_5 | 120.8 (2) |
C2_2—C1_2—H1B_2 | 110.3 | O10_5—N2_5—O8_5 | 120.8 (3) |
H1A_2—C1_2—H1B_2 | 108.6 | O9_5—N2_5—O8_5 | 118.4 (2) |
O2_2—C2_2—C1_2 | 105.9 (2) | O10_6—N3_6—O8_6 | 122.0 (3) |
O2_2—C2_2—H2A_2 | 110.5 | O10_6—N3_6—O9_6 | 119.5 (3) |
C1_2—C2_2—H2A_2 | 110.5 | O8_6—N3_6—O9_6 | 118.5 (3) |
O2_2—C2_2—H2B_2 | 110.5 | O10_7—N4_7—O8_7 | 121.7 (3) |
C1_2—C2_2—H2B_2 | 110.5 | O10_7—N4_7—O9_7 | 119.7 (3) |
H2A_2—C2_2—H2B_2 | 108.7 | O8_7—N4_7—O9_7 | 118.6 (2) |
O2_2—C3_2—C4_2 | 105.4 (2) | O10_8—N5_8—O8_8 | 121.1 (3) |
O2_2—C3_2—H3A_2 | 110.7 | O10_8—N5_8—O9_8 | 120.3 (2) |
C4_2—C3_2—H3A_2 | 110.7 | O8_8—N5_8—O9_8 | 118.7 (2) |
O2_2—C3_2—H3B_2 | 110.7 | O10_9—N6_9—O9_9 | 120.5 (3) |
C4_2—C3_2—H3B_2 | 110.7 | O10_9—N6_9—O8_9 | 120.9 (3) |
H3A_2—C3_2—H3B_2 | 108.8 | O9_9—N6_9—O8_9 | 118.6 (2) |
O7_1—Zn1_1—O1_1—C1_1 | 65.51 (17) | O6_2—Zn2_2—O4_2—C6_2 | −72.17 (18) |
O6_1—Zn1_1—O1_1—C1_1 | −115.88 (17) | O5_2—Zn2_2—O4_2—C6_2 | −160.44 (18) |
O5_1—Zn1_1—O1_1—C1_1 | 156.43 (18) | O2_2—Zn2_2—O4_2—C6_2 | 34.5 (2) |
O2_1—Zn1_1—O1_1—C1_1 | −16.96 (16) | O3_2—Zn2_2—O4_2—C6_2 | 12.63 (17) |
O3_1—Zn1_1—O1_1—C1_1 | −34.9 (2) | O1_2—Zn2_2—O4_2—C6_2 | −160.76 (16) |
O4_1—Zn1_1—O1_1—C1_1 | 151.68 (15) | O7_2—Zn2_2—O5_2—C9_2 | −93.62 (19) |
O7_1—Zn1_1—O1_1—C10_1 | −60.48 (17) | O6_2—Zn2_2—O5_2—C9_2 | 86.09 (19) |
O6_1—Zn1_1—O1_1—C10_1 | 118.13 (17) | O2_2—Zn2_2—O5_2—C9_2 | −17.7 (2) |
O5_1—Zn1_1—O1_1—C10_1 | 30.43 (16) | O3_2—Zn2_2—O5_2—C9_2 | 165.88 (17) |
O2_1—Zn1_1—O1_1—C10_1 | −142.95 (18) | O4_2—Zn2_2—O5_2—C9_2 | 177.1 (2) |
O3_1—Zn1_1—O1_1—C10_1 | −160.86 (16) | O1_2—Zn2_2—O5_2—C9_2 | −3.07 (18) |
O4_1—Zn1_1—O1_1—C10_1 | 25.7 (2) | O7_2—Zn2_2—O5_2—C8_2 | 96.3 (2) |
O7_1—Zn1_1—O2_1—C2_1 | −107.45 (18) | O6_2—Zn2_2—O5_2—C8_2 | −84.0 (2) |
O6_1—Zn1_1—O2_1—C2_1 | 69.89 (18) | O2_2—Zn2_2—O5_2—C8_2 | 172.26 (17) |
O5_1—Zn1_1—O2_1—C2_1 | −27.0 (2) | O3_2—Zn2_2—O5_2—C8_2 | −4.2 (3) |
O3_1—Zn1_1—O2_1—C2_1 | 152.91 (19) | O4_2—Zn2_2—O5_2—C8_2 | 7.09 (18) |
O4_1—Zn1_1—O2_1—C2_1 | 175.59 (16) | O1_2—Zn2_2—O5_2—C8_2 | −173.1 (2) |
O1_1—Zn1_1—O2_1—C2_1 | −16.38 (17) | C10_2—O1_2—C1_2—C2_2 | −170.2 (2) |
O7_1—Zn1_1—O2_1—C3_1 | 119.59 (18) | Zn2_2—O1_2—C1_2—C2_2 | −46.3 (3) |
O6_1—Zn1_1—O2_1—C3_1 | −63.07 (18) | C3_2—O2_2—C2_2—C1_2 | −179.0 (2) |
O5_1—Zn1_1—O2_1—C3_1 | −159.95 (16) | Zn2_2—O2_2—C2_2—C1_2 | −43.1 (3) |
O3_1—Zn1_1—O2_1—C3_1 | 19.95 (16) | O1_2—C1_2—C2_2—O2_2 | 57.8 (3) |
O4_1—Zn1_1—O2_1—C3_1 | 42.6 (2) | C2_2—O2_2—C3_2—C4_2 | −179.6 (2) |
O1_1—Zn1_1—O2_1—C3_1 | −149.34 (18) | Zn2_2—O2_2—C3_2—C4_2 | 44.5 (3) |
O7_1—Zn1_1—O3_1—C5_1 | 64.70 (18) | C5_2—O3_2—C4_2—C3_2 | 172.4 (2) |
O6_1—Zn1_1—O3_1—C5_1 | −115.50 (17) | Zn2_2—O3_2—C4_2—C3_2 | 42.9 (2) |
O5_1—Zn1_1—O3_1—C5_1 | −35.5 (2) | O2_2—C3_2—C4_2—O3_2 | −55.2 (3) |
O2_1—Zn1_1—O3_1—C5_1 | 144.62 (18) | C4_2—O3_2—C5_2—C6_2 | 179.3 (2) |
O4_1—Zn1_1—O3_1—C5_1 | −21.70 (16) | Zn2_2—O3_2—C5_2—C6_2 | −49.9 (2) |
O1_1—Zn1_1—O3_1—C5_1 | 162.52 (16) | C7_2—O4_2—C6_2—C5_2 | −167.7 (2) |
O7_1—Zn1_1—O3_1—C4_1 | −66.28 (17) | Zn2_2—O4_2—C6_2—C5_2 | −42.4 (3) |
O6_1—Zn1_1—O3_1—C4_1 | 113.52 (18) | O3_2—C5_2—C6_2—O4_2 | 60.5 (3) |
O5_1—Zn1_1—O3_1—C4_1 | −166.46 (16) | C6_2—O4_2—C7_2—C8_2 | 179.5 (2) |
O2_1—Zn1_1—O3_1—C4_1 | 13.64 (16) | Zn2_2—O4_2—C7_2—C8_2 | 53.4 (2) |
O4_1—Zn1_1—O3_1—C4_1 | −152.68 (17) | C9_2—O5_2—C8_2—C7_2 | −152.2 (2) |
O1_1—Zn1_1—O3_1—C4_1 | 31.5 (2) | Zn2_2—O5_2—C8_2—C7_2 | 18.2 (3) |
O7_1—Zn1_1—O4_1—C6_1 | −109.36 (18) | O4_2—C7_2—C8_2—O5_2 | −45.4 (3) |
O6_1—Zn1_1—O4_1—C6_1 | 73.17 (18) | C8_2—O5_2—C9_2—C10_2 | −158.7 (2) |
O5_1—Zn1_1—O4_1—C6_1 | 159.61 (19) | Zn2_2—O5_2—C9_2—C10_2 | 30.7 (3) |
O2_1—Zn1_1—O4_1—C6_1 | −34.3 (2) | C1_2—O1_2—C10_2—C9_2 | 176.2 (2) |
O3_1—Zn1_1—O4_1—C6_1 | −11.69 (17) | Zn2_2—O1_2—C10_2—C9_2 | 51.5 (2) |
O1_1—Zn1_1—O4_1—C6_1 | 164.37 (16) | O5_2—C9_2—C10_2—O1_2 | −52.3 (3) |
O7_1—Zn1_1—O4_1—C7_1 | 122.22 (16) | O7_3—Zn3_3—O1_3—C10_3 | 60.10 (18) |
O6_1—Zn1_1—O4_1—C7_1 | −55.25 (16) | O6_3—Zn3_3—O1_3—C10_3 | −118.82 (18) |
O5_1—Zn1_1—O4_1—C7_1 | 31.19 (15) | O5_3—Zn3_3—O1_3—C10_3 | −27.79 (17) |
O2_1—Zn1_1—O4_1—C7_1 | −162.75 (15) | O2_3—Zn3_3—O1_3—C10_3 | 142.97 (18) |
O3_1—Zn1_1—O4_1—C7_1 | −140.11 (17) | O3_3—Zn3_3—O1_3—C10_3 | 164.38 (16) |
O1_1—Zn1_1—O4_1—C7_1 | 35.9 (2) | O4_3—Zn3_3—O1_3—C10_3 | −29.1 (2) |
O7_1—Zn1_1—O5_1—C8_1 | −92.6 (2) | O7_3—Zn3_3—O1_3—C1_3 | −66.51 (17) |
O6_1—Zn1_1—O5_1—C8_1 | 89.1 (2) | O6_3—Zn3_3—O1_3—C1_3 | 114.56 (17) |
O2_1—Zn1_1—O5_1—C8_1 | −170.52 (17) | O5_3—Zn3_3—O1_3—C1_3 | −154.41 (18) |
O3_1—Zn1_1—O5_1—C8_1 | 9.6 (2) | O2_3—Zn3_3—O1_3—C1_3 | 16.35 (16) |
O4_1—Zn1_1—O5_1—C8_1 | −4.36 (18) | O3_3—Zn3_3—O1_3—C1_3 | 37.8 (2) |
O1_1—Zn1_1—O5_1—C8_1 | 178.8 (2) | O4_3—Zn3_3—O1_3—C1_3 | −155.71 (16) |
O7_1—Zn1_1—O5_1—C9_1 | 88.12 (19) | O7_3—Zn3_3—O2_3—C3_3 | −116.46 (18) |
O6_1—Zn1_1—O5_1—C9_1 | −90.13 (19) | O6_3—Zn3_3—O2_3—C3_3 | 64.60 (18) |
O2_1—Zn1_1—O5_1—C9_1 | 10.2 (2) | O5_3—Zn3_3—O2_3—C3_3 | 164.39 (16) |
O3_1—Zn1_1—O5_1—C9_1 | −169.60 (16) | O3_3—Zn3_3—O2_3—C3_3 | −17.41 (17) |
O4_1—Zn1_1—O5_1—C9_1 | 176.4 (2) | O1_3—Zn3_3—O2_3—C3_3 | 149.71 (18) |
O1_1—Zn1_1—O5_1—C9_1 | −0.48 (18) | O4_3—Zn3_3—O2_3—C3_3 | −38.7 (2) |
C10_1—O1_1—C1_1—C2_1 | 169.7 (2) | O7_3—Zn3_3—O2_3—C2_3 | 110.82 (18) |
Zn1_1—O1_1—C1_1—C2_1 | 45.4 (2) | O6_3—Zn3_3—O2_3—C2_3 | −68.11 (18) |
C3_1—O2_1—C2_1—C1_1 | 177.5 (2) | O5_3—Zn3_3—O2_3—C2_3 | 31.7 (2) |
Zn1_1—O2_1—C2_1—C1_1 | 45.1 (3) | O3_3—Zn3_3—O2_3—C2_3 | −150.12 (18) |
O1_1—C1_1—C2_1—O2_1 | −58.6 (3) | O1_3—Zn3_3—O2_3—C2_3 | 16.99 (17) |
C2_1—O2_1—C3_1—C4_1 | 178.9 (2) | O4_3—Zn3_3—O2_3—C2_3 | −171.37 (16) |
Zn1_1—O2_1—C3_1—C4_1 | −48.3 (2) | O7_3—Zn3_3—O3_3—C4_3 | 65.02 (18) |
C5_1—O3_1—C4_1—C3_1 | −172.4 (2) | O6_3—Zn3_3—O3_3—C4_3 | −115.42 (18) |
Zn1_1—O3_1—C4_1—C3_1 | −42.9 (2) | O5_3—Zn3_3—O3_3—C4_3 | 161.89 (16) |
O2_1—C3_1—C4_1—O3_1 | 58.1 (3) | O2_3—Zn3_3—O3_3—C4_3 | −16.29 (16) |
C4_1—O3_1—C5_1—C6_1 | −179.3 (2) | O1_3—Zn3_3—O3_3—C4_3 | −37.7 (2) |
Zn1_1—O3_1—C5_1—C6_1 | 50.2 (2) | O4_3—Zn3_3—O3_3—C4_3 | 150.92 (17) |
C7_1—O4_1—C6_1—C5_1 | 167.6 (2) | O7_3—Zn3_3—O3_3—C5_3 | −67.28 (18) |
Zn1_1—O4_1—C6_1—C5_1 | 41.1 (3) | O6_3—Zn3_3—O3_3—C5_3 | 112.28 (18) |
O3_1—C5_1—C6_1—O4_1 | −59.5 (3) | O5_3—Zn3_3—O3_3—C5_3 | 29.6 (2) |
C6_1—O4_1—C7_1—C8_1 | 180.0 (2) | O2_3—Zn3_3—O3_3—C5_3 | −148.59 (18) |
Zn1_1—O4_1—C7_1—C8_1 | −52.4 (2) | O1_3—Zn3_3—O3_3—C5_3 | −169.99 (16) |
C9_1—O5_1—C8_1—C7_1 | 157.9 (2) | O4_3—Zn3_3—O3_3—C5_3 | 18.63 (17) |
Zn1_1—O5_1—C8_1—C7_1 | −21.4 (3) | O7_3—Zn3_3—O4_3—C7_3 | −121.03 (16) |
O4_1—C7_1—C8_1—O5_1 | 46.6 (3) | O6_3—Zn3_3—O4_3—C7_3 | 57.65 (16) |
C8_1—O5_1—C9_1—C10_1 | 153.3 (2) | O5_3—Zn3_3—O4_3—C7_3 | −31.84 (15) |
Zn1_1—O5_1—C9_1—C10_1 | −27.5 (3) | O2_3—Zn3_3—O4_3—C7_3 | 162.54 (15) |
C1_1—O1_1—C10_1—C9_1 | −179.0 (2) | O3_3—Zn3_3—O4_3—C7_3 | 141.27 (17) |
Zn1_1—O1_1—C10_1—C9_1 | −53.8 (2) | O1_3—Zn3_3—O4_3—C7_3 | −30.5 (2) |
O5_1—C9_1—C10_1—O1_1 | 51.4 (3) | O7_3—Zn3_3—O4_3—C6_3 | 112.43 (18) |
O7_2—Zn2_2—O1_2—C10_2 | 61.37 (17) | O6_3—Zn3_3—O4_3—C6_3 | −68.89 (18) |
O6_2—Zn2_2—O1_2—C10_2 | −116.04 (18) | O5_3—Zn3_3—O4_3—C6_3 | −158.38 (19) |
O5_2—Zn2_2—O1_2—C10_2 | −27.17 (17) | O2_3—Zn3_3—O4_3—C6_3 | 36.0 (2) |
O2_2—Zn2_2—O1_2—C10_2 | 143.83 (18) | O3_3—Zn3_3—O4_3—C6_3 | 14.74 (17) |
O3_2—Zn2_2—O1_2—C10_2 | 163.86 (16) | O1_3—Zn3_3—O4_3—C6_3 | −157.07 (17) |
O4_2—Zn2_2—O1_2—C10_2 | −26.8 (2) | O7_3—Zn3_3—O5_3—C9_3 | −95.26 (19) |
O7_2—Zn2_2—O1_2—C1_2 | −64.28 (17) | O6_3—Zn3_3—O5_3—C9_3 | 84.35 (19) |
O6_2—Zn2_2—O1_2—C1_2 | 118.31 (16) | O2_3—Zn3_3—O5_3—C9_3 | −17.7 (2) |
O5_2—Zn2_2—O1_2—C1_2 | −152.82 (17) | O3_3—Zn3_3—O5_3—C9_3 | 165.18 (16) |
O2_2—Zn2_2—O1_2—C1_2 | 18.18 (15) | O1_3—Zn3_3—O5_3—C9_3 | −2.86 (17) |
O3_2—Zn2_2—O1_2—C1_2 | 38.2 (2) | O4_3—Zn3_3—O5_3—C9_3 | 176.3 (2) |
O4_2—Zn2_2—O1_2—C1_2 | −152.50 (15) | O7_3—Zn3_3—O5_3—C8_3 | 93.7 (2) |
O7_2—Zn2_2—O2_2—C2_2 | 106.99 (18) | O6_3—Zn3_3—O5_3—C8_3 | −86.7 (2) |
O6_2—Zn2_2—O2_2—C2_2 | −71.11 (18) | O2_3—Zn3_3—O5_3—C8_3 | 171.27 (17) |
O5_2—Zn2_2—O2_2—C2_2 | 29.2 (2) | O3_3—Zn3_3—O5_3—C8_3 | −5.8 (3) |
O3_2—Zn2_2—O2_2—C2_2 | −153.02 (18) | O1_3—Zn3_3—O5_3—C8_3 | −173.9 (2) |
O4_2—Zn2_2—O2_2—C2_2 | −175.01 (15) | O4_3—Zn3_3—O5_3—C8_3 | 5.29 (19) |
O1_2—Zn2_2—O2_2—C2_2 | 14.67 (16) | C10_3—O1_3—C1_3—C2_3 | −170.5 (2) |
O7_2—Zn2_2—O2_2—C3_2 | −117.42 (18) | Zn3_3—O1_3—C1_3—C2_3 | −45.0 (3) |
O6_2—Zn2_2—O2_2—C3_2 | 64.48 (18) | C3_3—O2_3—C2_3—C1_3 | −178.8 (2) |
O5_2—Zn2_2—O2_2—C3_2 | 164.79 (17) | Zn3_3—O2_3—C2_3—C1_3 | −45.8 (3) |
O3_2—Zn2_2—O2_2—C3_2 | −17.43 (17) | O1_3—C1_3—C2_3—O2_3 | 58.4 (3) |
O4_2—Zn2_2—O2_2—C3_2 | −39.4 (2) | C2_3—O2_3—C3_3—C4_3 | 179.0 (2) |
O1_2—Zn2_2—O2_2—C3_2 | 150.26 (19) | Zn3_3—O2_3—C3_3—C4_3 | 45.7 (2) |
O7_2—Zn2_2—O3_2—C4_2 | 65.09 (17) | C5_3—O3_3—C4_3—C3_3 | 176.5 (2) |
O6_2—Zn2_2—O3_2—C4_2 | −116.34 (17) | Zn3_3—O3_3—C4_3—C3_3 | 44.8 (2) |
O5_2—Zn2_2—O3_2—C4_2 | 162.77 (16) | O2_3—C3_3—C4_3—O3_3 | −57.5 (3) |
O2_2—Zn2_2—O3_2—C4_2 | −15.01 (16) | C4_3—O3_3—C5_3—C6_3 | −179.3 (2) |
O4_2—Zn2_2—O3_2—C4_2 | 151.72 (17) | Zn3_3—O3_3—C5_3—C6_3 | −47.5 (2) |
O1_2—Zn2_2—O3_2—C4_2 | −35.1 (2) | C7_3—O4_3—C6_3—C5_3 | −168.1 (2) |
O7_2—Zn2_2—O3_2—C5_2 | −65.84 (18) | Zn3_3—O4_3—C6_3—C5_3 | −43.8 (3) |
O6_2—Zn2_2—O3_2—C5_2 | 112.73 (17) | O3_3—C5_3—C6_3—O4_3 | 59.3 (3) |
O5_2—Zn2_2—O3_2—C5_2 | 31.8 (2) | C6_3—O4_3—C7_3—C8_3 | 178.6 (2) |
O2_2—Zn2_2—O3_2—C5_2 | −145.95 (18) | Zn3_3—O4_3—C7_3—C8_3 | 53.2 (2) |
O4_2—Zn2_2—O3_2—C5_2 | 20.79 (16) | C9_3—O5_3—C8_3—C7_3 | −150.7 (2) |
O1_2—Zn2_2—O3_2—C5_2 | −166.01 (16) | Zn3_3—O5_3—C8_3—C7_3 | 20.7 (3) |
O7_2—Zn2_2—O4_2—C7_2 | −121.96 (16) | O4_3—C7_3—C8_3—O5_3 | −47.1 (3) |
O6_2—Zn2_2—O4_2—C7_2 | 55.28 (16) | C8_3—O5_3—C9_3—C10_3 | −158.0 (2) |
O5_2—Zn2_2—O4_2—C7_2 | −32.99 (15) | Zn3_3—O5_3—C9_3—C10_3 | 30.6 (3) |
O2_2—Zn2_2—O4_2—C7_2 | 161.95 (15) | C1_3—O1_3—C10_3—C9_3 | 177.5 (2) |
O3_2—Zn2_2—O4_2—C7_2 | 140.08 (16) | Zn3_3—O1_3—C10_3—C9_3 | 51.6 (2) |
O1_2—Zn2_2—O4_2—C7_2 | −33.3 (2) | O5_3—C9_3—C10_3—O1_3 | −51.7 (3) |
O7_2—Zn2_2—O4_2—C6_2 | 110.59 (18) |
(C10H24O7Mg2+)·2(NO3−) | F(000) = 2568 |
Mr = 404.62 | Dx = 1.494 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
a = 14.601 (3) Å | Cell parameters from 12854 reflections |
b = 14.182 (3) Å | θ = 1.0–27.5° |
c = 26.241 (5) Å | µ = 0.17 mm−1 |
β = 96.77 (3)° | T = 294 K |
V = 5396.0 (19) Å3 | Block, colourless |
Z = 12 | 0.30 × 0.20 × 0.10 mm |
Nonius KappaCCD diffractometer | 9497 independent reflections |
Radiation source: fine-focus sealed tube | 3115 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.081 |
Detector resolution: 18 pixels mm-1 | θmax = 25.0°, θmin = 1.4° |
ω scans at fixed χ = 55° | h = −17→17 |
Absorption correction: multi-scan SCALEPACK (Otwinowski & Minor, 1997) | k = −16→16 |
Tmin = 0.951, Tmax = 0.983 | l = −31→31 |
18536 measured reflections |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.048 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.137 | H 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 parameters | Δρmax = 0.25 e Å−3 |
18 restraints | Δρmin = −0.27 e Å−3 |
(C10H24O7Mg2+)·2(NO3−) | V = 5396.0 (19) Å3 |
Mr = 404.62 | Z = 12 |
Monoclinic, P21/c | Mo Kα radiation |
a = 14.601 (3) Å | µ = 0.17 mm−1 |
b = 14.182 (3) Å | T = 294 K |
c = 26.241 (5) Å | 0.30 × 0.20 × 0.10 mm |
β = 96.77 (3)° |
Nonius KappaCCD diffractometer | 9497 independent reflections |
Absorption correction: multi-scan SCALEPACK (Otwinowski & Minor, 1997) | 3115 reflections with I > 2σ(I) |
Tmin = 0.951, Tmax = 0.983 | Rint = 0.081 |
18536 measured reflections |
R[F2 > 2σ(F2)] = 0.048 | 18 restraints |
wR(F2) = 0.137 | H atoms treated by a mixture of independent and constrained refinement |
S = 0.87 | Δρmax = 0.25 e Å−3 |
9497 reflections | Δρmin = −0.27 e Å−3 |
740 parameters |
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. |
x | y | z | Uiso*/Ueq | ||
Mg1_1 | 0.25566 (7) | 0.49940 (7) | 0.00757 (4) | 0.0333 (5) | |
O1_1 | 0.37515 (17) | 0.53291 (18) | −0.03526 (9) | 0.0402 (7) | |
O2_1 | 0.34310 (18) | 0.59921 (19) | 0.05379 (10) | 0.0439 (8) | |
O3_1 | 0.20308 (19) | 0.5106 (2) | 0.08242 (9) | 0.0453 (8) | |
O4_1 | 0.12089 (18) | 0.4250 (2) | 0.00066 (10) | 0.0499 (8) | |
O5_1 | 0.23358 (18) | 0.43317 (17) | −0.06525 (9) | 0.0422 (7) | |
O6_1 | 0.3226 (2) | 0.3828 (2) | 0.03551 (10) | 0.0500 (9) | |
H6W1_1 | 0.340 (3) | 0.343 (2) | 0.0192 (12) | 0.075* | |
H6W2_1 | 0.340 (3) | 0.368 (3) | 0.0628 (8) | 0.075* | |
O7_1 | 0.1891 (2) | 0.6148 (2) | −0.02187 (11) | 0.0531 (9) | |
H7W1_1 | 0.167 (3) | 0.619 (3) | −0.0486 (9) | 0.080* | |
H7W2_1 | 0.174 (3) | 0.655 (2) | −0.0065 (13) | 0.080* | |
C1_1 | 0.4222 (3) | 0.6171 (3) | −0.01795 (15) | 0.0550 (13) | |
H1A_1 | 0.3866 | 0.6721 | −0.0301 | 0.066* | |
H1B_1 | 0.4819 | 0.6202 | −0.0306 | 0.066* | |
C2_1 | 0.4334 (3) | 0.6132 (3) | 0.03960 (16) | 0.0575 (14) | |
H2A_1 | 0.4737 | 0.5616 | 0.0519 | 0.069* | |
H2B_1 | 0.4596 | 0.6717 | 0.0540 | 0.069* | |
C3_1 | 0.3373 (3) | 0.5963 (3) | 0.10767 (14) | 0.0498 (13) | |
H3A_1 | 0.3637 | 0.6529 | 0.1242 | 0.060* | |
H3B_1 | 0.3701 | 0.5420 | 0.1231 | 0.060* | |
C4_1 | 0.2368 (3) | 0.5896 (3) | 0.11326 (15) | 0.0499 (13) | |
H4A_1 | 0.2277 | 0.5796 | 0.1489 | 0.060* | |
H4B_1 | 0.2051 | 0.6469 | 0.1012 | 0.060* | |
C5_1 | 0.1065 (3) | 0.4937 (4) | 0.08092 (16) | 0.0662 (15) | |
H5A_1 | 0.0716 | 0.5473 | 0.0661 | 0.079* | |
H5B_1 | 0.0902 | 0.4831 | 0.1152 | 0.079* | |
C6_1 | 0.0865 (3) | 0.4078 (4) | 0.04838 (17) | 0.0689 (15) | |
H6A_1 | 0.1166 | 0.3531 | 0.0651 | 0.083* | |
H6B_1 | 0.0207 | 0.3961 | 0.0429 | 0.083* | |
C7_1 | 0.1175 (3) | 0.3453 (3) | −0.03269 (17) | 0.0636 (15) | |
H7A_1 | 0.0545 | 0.3231 | −0.0404 | 0.076* | |
H7B_1 | 0.1547 | 0.2943 | −0.0166 | 0.076* | |
C8_1 | 0.1543 (3) | 0.3764 (3) | −0.08059 (16) | 0.0592 (15) | |
H8A_1 | 0.1711 | 0.3222 | −0.1000 | 0.071* | |
H8B_1 | 0.1082 | 0.4127 | −0.1019 | 0.071* | |
C9_1 | 0.3010 (3) | 0.4390 (3) | −0.10039 (14) | 0.0446 (13) | |
H9A_1 | 0.2715 | 0.4372 | −0.1355 | 0.054* | |
H9B_1 | 0.3440 | 0.3868 | −0.0952 | 0.054* | |
C10_1 | 0.3499 (3) | 0.5303 (3) | −0.08984 (14) | 0.0471 (13) | |
H10A_1 | 0.4043 | 0.5334 | −0.1077 | 0.056* | |
H10B_1 | 0.3098 | 0.5828 | −0.1009 | 0.056* | |
Mg2_2 | 0.24828 (10) | 0.49977 (12) | 0.33000 (5) | 0.0350 (4) | |
O1_2 | 0.12594 (16) | 0.47087 (18) | 0.37086 (9) | 0.0432 (7) | |
O2_2 | 0.15982 (17) | 0.40249 (18) | 0.28277 (9) | 0.0448 (7) | |
O3_2 | 0.30187 (18) | 0.48786 (19) | 0.25539 (9) | 0.0451 (8) | |
O4_2 | 0.38460 (17) | 0.57077 (18) | 0.33815 (10) | 0.0487 (8) | |
O5_2 | 0.27023 (18) | 0.56418 (17) | 0.40294 (9) | 0.0453 (7) | |
O6_2 | 0.1857 (2) | 0.6192 (2) | 0.30176 (11) | 0.0524 (10) | |
H6W1_2 | 0.173 (3) | 0.660 (3) | 0.3179 (13) | 0.079* | |
H6W2_2 | 0.159 (3) | 0.623 (3) | 0.2757 (9) | 0.079* | |
O7_2 | 0.3112 (2) | 0.3826 (2) | 0.35928 (11) | 0.0501 (9) | |
H7W1_2 | 0.342 (3) | 0.382 (3) | 0.3847 (10) | 0.075* | |
H7W2_2 | 0.320 (3) | 0.337 (2) | 0.3458 (14) | 0.075* | |
C1_2 | 0.0765 (3) | 0.3870 (3) | 0.35298 (15) | 0.0585 (14) | |
H1A_2 | 0.0161 | 0.3857 | 0.3650 | 0.070* | |
H1B_2 | 0.1102 | 0.3311 | 0.3655 | 0.070* | |
C2_2 | 0.0673 (3) | 0.3904 (3) | 0.29551 (15) | 0.0603 (13) | |
H2A_2 | 0.0406 | 0.3323 | 0.2809 | 0.072* | |
H2B_2 | 0.0285 | 0.4428 | 0.2827 | 0.072* | |
C3_2 | 0.1674 (3) | 0.4031 (3) | 0.22894 (14) | 0.0526 (13) | |
H3A_2 | 0.1355 | 0.4571 | 0.2126 | 0.063* | |
H3B_2 | 0.1412 | 0.3461 | 0.2128 | 0.063* | |
C4_2 | 0.2684 (3) | 0.4086 (3) | 0.22455 (15) | 0.0516 (13) | |
H4A_2 | 0.2992 | 0.3511 | 0.2372 | 0.062* | |
H4B_2 | 0.2790 | 0.4179 | 0.1891 | 0.062* | |
C5_2 | 0.3995 (3) | 0.5017 (3) | 0.25834 (16) | 0.0615 (14) | |
H5A_2 | 0.4180 | 0.5104 | 0.2243 | 0.074* | |
H5B_2 | 0.4321 | 0.4478 | 0.2743 | 0.074* | |
C6_2 | 0.4198 (3) | 0.5882 (3) | 0.29016 (16) | 0.0628 (15) | |
H6A_2 | 0.4858 | 0.5997 | 0.2957 | 0.075* | |
H6B_2 | 0.3899 | 0.6428 | 0.2732 | 0.075* | |
C7_2 | 0.3888 (3) | 0.6510 (3) | 0.37130 (16) | 0.0591 (14) | |
H7A_2 | 0.3527 | 0.7025 | 0.3550 | 0.071* | |
H7B_2 | 0.4521 | 0.6720 | 0.3794 | 0.071* | |
C8_2 | 0.3501 (3) | 0.6200 (3) | 0.41891 (16) | 0.0564 (14) | |
H8A_2 | 0.3953 | 0.5831 | 0.4404 | 0.068* | |
H8B_2 | 0.3335 | 0.6743 | 0.4383 | 0.068* | |
C9_2 | 0.2015 (3) | 0.5629 (3) | 0.43719 (15) | 0.0497 (13) | |
H9A_2 | 0.1613 | 0.6173 | 0.4315 | 0.060* | |
H9B_2 | 0.2297 | 0.5635 | 0.4726 | 0.060* | |
C10_2 | 0.1482 (3) | 0.4735 (3) | 0.42573 (14) | 0.0531 (13) | |
H10A_2 | 0.1851 | 0.4192 | 0.4376 | 0.064* | |
H10B_2 | 0.0924 | 0.4736 | 0.4425 | 0.064* | |
Mg3_3 | 0.24682 (10) | 0.50081 (11) | 0.66328 (5) | 0.0342 (3) | |
O1_3 | 0.12759 (16) | 0.46632 (18) | 0.70603 (9) | 0.0413 (7) | |
O2_3 | 0.16214 (17) | 0.39780 (18) | 0.61815 (9) | 0.0445 (7) | |
O3_3 | 0.29802 (18) | 0.49063 (19) | 0.58871 (9) | 0.0451 (7) | |
O4_3 | 0.37896 (17) | 0.58149 (19) | 0.66839 (10) | 0.0493 (8) | |
O5_3 | 0.26778 (17) | 0.56794 (18) | 0.73571 (9) | 0.0441 (7) | |
O6_3 | 0.1769 (2) | 0.6145 (2) | 0.63416 (11) | 0.0519 (9) | |
H6W1_3 | 0.162 (3) | 0.655 (2) | 0.6500 (12) | 0.078* | |
H6W2_3 | 0.161 (3) | 0.626 (3) | 0.6064 (8) | 0.078* | |
O7_3 | 0.3177 (2) | 0.3883 (2) | 0.69317 (11) | 0.0499 (9) | |
H7W1_3 | 0.347 (3) | 0.392 (3) | 0.7194 (10) | 0.075* | |
H7W2_3 | 0.335 (3) | 0.346 (2) | 0.6800 (14) | 0.075* | |
C1_3 | 0.0820 (3) | 0.3807 (3) | 0.68946 (16) | 0.0599 (14) | |
H1A_3 | 0.0220 | 0.3772 | 0.7017 | 0.072* | |
H1B_3 | 0.1183 | 0.3267 | 0.7024 | 0.072* | |
C2_3 | 0.0720 (3) | 0.3828 (3) | 0.63205 (15) | 0.0617 (14) | |
H2A_3 | 0.0471 | 0.3235 | 0.6181 | 0.074* | |
H2B_3 | 0.0310 | 0.4333 | 0.6191 | 0.074* | |
C3_3 | 0.1687 (3) | 0.3977 (3) | 0.56420 (14) | 0.0548 (14) | |
H3A_3 | 0.1332 | 0.4493 | 0.5475 | 0.066* | |
H3B_3 | 0.1457 | 0.3388 | 0.5488 | 0.066* | |
C4_3 | 0.2695 (3) | 0.4095 (3) | 0.55890 (14) | 0.0504 (13) | |
H4A_3 | 0.3041 | 0.3544 | 0.5718 | 0.060* | |
H4B_3 | 0.2787 | 0.4190 | 0.5233 | 0.060* | |
C5_3 | 0.3925 (3) | 0.5152 (4) | 0.58803 (16) | 0.0646 (15) | |
H5A_3 | 0.4054 | 0.5267 | 0.5531 | 0.078* | |
H5B_3 | 0.4322 | 0.4647 | 0.6025 | 0.078* | |
C6_3 | 0.4086 (3) | 0.6022 (3) | 0.61946 (15) | 0.0704 (16) | |
H6A_3 | 0.4735 | 0.6189 | 0.6234 | 0.084* | |
H6B_3 | 0.3735 | 0.6544 | 0.6032 | 0.084* | |
C7_3 | 0.3792 (3) | 0.6609 (3) | 0.70200 (15) | 0.0574 (13) | |
H7A_3 | 0.3391 | 0.7100 | 0.6863 | 0.069* | |
H7B_3 | 0.4410 | 0.6862 | 0.7093 | 0.069* | |
C8_3 | 0.3452 (3) | 0.6270 (3) | 0.75031 (16) | 0.0571 (14) | |
H8A_3 | 0.3932 | 0.5920 | 0.7709 | 0.069* | |
H8B_3 | 0.3273 | 0.6801 | 0.7703 | 0.069* | |
C9_3 | 0.2001 (3) | 0.5635 (3) | 0.77051 (14) | 0.0462 (13) | |
H9A_3 | 0.1569 | 0.6154 | 0.7645 | 0.055* | |
H9B_3 | 0.2291 | 0.5667 | 0.8057 | 0.055* | |
C10_3 | 0.1511 (3) | 0.4708 (3) | 0.76071 (13) | 0.0468 (12) | |
H10A_3 | 0.1911 | 0.4188 | 0.7727 | 0.056* | |
H10B_3 | 0.0960 | 0.4685 | 0.7781 | 0.056* | |
N1_4 | 0.0989 (3) | 0.6795 (3) | −0.14317 (15) | 0.0481 (12) | |
O8_4 | 0.0924 (2) | 0.6054 (2) | −0.11887 (12) | 0.0686 (11) | |
O9_4 | 0.1689 (3) | 0.7288 (2) | −0.13210 (12) | 0.0763 (12) | |
O10_4 | 0.0412 (2) | 0.7030 (2) | −0.17852 (13) | 0.0869 (13) | |
N2_5 | 0.0815 (3) | 0.6856 (3) | 0.18305 (16) | 0.0477 (12) | |
O8_5 | 0.0637 (3) | 0.6147 (3) | 0.20634 (14) | 0.0861 (13) | |
O9_5 | 0.1463 (2) | 0.7357 (3) | 0.20024 (12) | 0.0829 (13) | |
O10_5 | 0.0385 (2) | 0.7055 (2) | 0.14103 (13) | 0.0854 (13) | |
N3_6 | 0.0857 (3) | 0.6846 (3) | 0.51453 (15) | 0.0479 (12) | |
O8_6 | 0.0575 (3) | 0.6135 (3) | 0.53398 (13) | 0.0961 (14) | |
O9_6 | 0.1612 (3) | 0.7184 (3) | 0.53341 (12) | 0.0786 (12) | |
O10_6 | 0.0435 (2) | 0.7214 (2) | 0.47648 (12) | 0.0774 (12) | |
N4_7 | 0.4216 (3) | 0.3136 (3) | 0.15579 (16) | 0.0466 (11) | |
O8_7 | 0.4503 (3) | 0.3824 (3) | 0.13434 (13) | 0.0955 (14) | |
O9_7 | 0.3503 (2) | 0.2740 (2) | 0.13574 (11) | 0.0750 (11) | |
O10_7 | 0.4606 (2) | 0.2835 (2) | 0.19640 (12) | 0.0706 (11) | |
N5_8 | 0.4085 (3) | 0.3184 (3) | 0.48051 (15) | 0.0459 (12) | |
O8_8 | 0.4161 (2) | 0.3904 (2) | 0.45428 (11) | 0.0684 (11) | |
O9_8 | 0.3433 (2) | 0.2643 (2) | 0.46795 (12) | 0.0720 (11) | |
O10_8 | 0.4626 (2) | 0.3020 (2) | 0.51876 (13) | 0.0830 (12) | |
N6_9 | 0.4009 (3) | 0.3210 (3) | 0.81411 (15) | 0.0452 (11) | |
O8_9 | 0.4173 (2) | 0.3943 (3) | 0.79071 (12) | 0.0746 (11) | |
O9_9 | 0.3245 (2) | 0.2822 (2) | 0.80294 (11) | 0.0652 (10) | |
O10_9 | 0.4557 (2) | 0.2893 (2) | 0.84882 (12) | 0.0736 (11) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Mg1_1 | 0.0317 (10) | 0.0338 (12) | 0.0347 (8) | 0.0010 (9) | 0.0047 (7) | −0.0025 (8) |
O1_1 | 0.0411 (18) | 0.042 (2) | 0.0377 (17) | −0.0062 (16) | 0.0063 (14) | 0.0012 (15) |
O2_1 | 0.0403 (19) | 0.050 (2) | 0.0414 (18) | −0.0016 (17) | 0.0033 (15) | −0.0060 (16) |
O3_1 | 0.049 (2) | 0.046 (2) | 0.0426 (17) | −0.0023 (17) | 0.0109 (15) | −0.0096 (16) |
O4_1 | 0.051 (2) | 0.053 (2) | 0.0489 (18) | −0.0122 (16) | 0.0156 (16) | −0.0047 (17) |
O5_1 | 0.0408 (18) | 0.048 (2) | 0.0387 (17) | −0.0095 (16) | 0.0079 (15) | −0.0066 (15) |
O6_1 | 0.066 (2) | 0.044 (2) | 0.0391 (17) | 0.0200 (19) | 0.0046 (19) | 0.0005 (17) |
O7_1 | 0.059 (2) | 0.056 (3) | 0.0428 (18) | 0.019 (2) | 0.0014 (18) | 0.0026 (18) |
C1_1 | 0.050 (3) | 0.052 (4) | 0.068 (3) | −0.018 (3) | 0.024 (3) | −0.003 (3) |
C2_1 | 0.036 (3) | 0.065 (4) | 0.071 (3) | −0.012 (3) | 0.004 (3) | −0.015 (3) |
C3_1 | 0.059 (3) | 0.046 (3) | 0.043 (3) | 0.000 (3) | −0.001 (3) | −0.010 (2) |
C4_1 | 0.064 (4) | 0.050 (3) | 0.038 (3) | 0.012 (3) | 0.014 (3) | −0.011 (2) |
C5_1 | 0.052 (3) | 0.095 (4) | 0.057 (3) | −0.013 (3) | 0.027 (3) | −0.012 (3) |
C6_1 | 0.055 (3) | 0.091 (4) | 0.065 (3) | −0.036 (3) | 0.024 (3) | −0.010 (3) |
C7_1 | 0.069 (4) | 0.059 (4) | 0.064 (3) | −0.024 (3) | 0.014 (3) | −0.011 (3) |
C8_1 | 0.063 (3) | 0.061 (4) | 0.053 (3) | −0.011 (3) | 0.001 (3) | −0.021 (3) |
C9_1 | 0.045 (3) | 0.055 (4) | 0.034 (3) | 0.006 (3) | 0.004 (2) | −0.003 (2) |
C10_1 | 0.047 (3) | 0.058 (4) | 0.038 (3) | −0.001 (3) | 0.014 (2) | 0.007 (2) |
Mg2_2 | 0.0355 (8) | 0.0327 (8) | 0.0376 (7) | 0.0016 (7) | 0.0076 (6) | −0.0019 (6) |
O1_2 | 0.0425 (18) | 0.050 (2) | 0.0379 (16) | −0.0065 (15) | 0.0068 (13) | −0.0030 (15) |
O2_2 | 0.0411 (18) | 0.050 (2) | 0.0425 (17) | −0.0021 (16) | 0.0035 (15) | −0.0070 (15) |
O3_2 | 0.0438 (19) | 0.047 (2) | 0.0467 (17) | 0.0026 (16) | 0.0124 (15) | −0.0066 (16) |
O4_2 | 0.0490 (19) | 0.048 (2) | 0.0501 (18) | −0.0090 (15) | 0.0099 (16) | −0.0058 (16) |
O5_2 | 0.0457 (18) | 0.048 (2) | 0.0430 (16) | −0.0070 (16) | 0.0105 (15) | −0.0138 (15) |
O6_2 | 0.068 (2) | 0.042 (3) | 0.045 (2) | 0.016 (2) | 0.0016 (19) | −0.0013 (17) |
O7_2 | 0.058 (2) | 0.044 (2) | 0.0452 (19) | 0.016 (2) | −0.0032 (17) | −0.0052 (17) |
C1_2 | 0.048 (3) | 0.065 (4) | 0.063 (3) | −0.018 (3) | 0.009 (3) | −0.002 (3) |
C2_2 | 0.050 (3) | 0.069 (4) | 0.061 (3) | −0.017 (3) | 0.004 (3) | −0.009 (3) |
C3_2 | 0.069 (3) | 0.045 (3) | 0.042 (3) | −0.004 (3) | −0.003 (3) | −0.010 (2) |
C4_2 | 0.065 (4) | 0.049 (3) | 0.043 (3) | 0.006 (3) | 0.014 (3) | −0.007 (2) |
C5_2 | 0.045 (3) | 0.078 (4) | 0.066 (3) | −0.009 (3) | 0.023 (3) | −0.012 (3) |
C6_2 | 0.053 (3) | 0.072 (4) | 0.066 (3) | −0.015 (3) | 0.020 (3) | −0.001 (3) |
C7_2 | 0.061 (3) | 0.056 (3) | 0.061 (3) | −0.023 (3) | 0.010 (3) | −0.008 (3) |
C8_2 | 0.049 (3) | 0.055 (3) | 0.064 (3) | −0.017 (3) | 0.000 (3) | −0.016 (3) |
C9_2 | 0.057 (3) | 0.059 (4) | 0.034 (3) | 0.009 (3) | 0.011 (2) | 0.002 (3) |
C10_2 | 0.052 (3) | 0.066 (4) | 0.041 (3) | −0.005 (3) | 0.009 (2) | 0.003 (3) |
Mg3_3 | 0.0350 (8) | 0.0335 (8) | 0.0343 (7) | 0.0012 (7) | 0.0051 (6) | −0.0024 (6) |
O1_3 | 0.0388 (17) | 0.0467 (19) | 0.0393 (17) | −0.0085 (15) | 0.0084 (13) | −0.0046 (15) |
O2_3 | 0.0430 (18) | 0.052 (2) | 0.0390 (17) | −0.0047 (16) | 0.0088 (14) | −0.0096 (15) |
O3_3 | 0.0420 (19) | 0.050 (2) | 0.0439 (16) | −0.0029 (16) | 0.0080 (15) | −0.0079 (16) |
O4_3 | 0.0458 (18) | 0.054 (2) | 0.0491 (18) | −0.0130 (15) | 0.0110 (15) | −0.0065 (16) |
O5_3 | 0.0426 (18) | 0.050 (2) | 0.0411 (17) | −0.0090 (16) | 0.0089 (15) | −0.0097 (14) |
O6_3 | 0.064 (2) | 0.050 (2) | 0.0405 (17) | 0.018 (2) | 0.000 (2) | −0.0001 (18) |
O7_3 | 0.057 (2) | 0.047 (3) | 0.0448 (19) | 0.017 (2) | −0.0007 (17) | −0.0045 (17) |
C1_3 | 0.059 (3) | 0.054 (4) | 0.069 (3) | −0.019 (3) | 0.021 (3) | −0.012 (3) |
C2_3 | 0.049 (3) | 0.071 (4) | 0.066 (3) | −0.015 (3) | 0.008 (3) | −0.020 (3) |
C3_3 | 0.063 (3) | 0.053 (3) | 0.047 (3) | −0.003 (3) | 0.000 (3) | −0.020 (2) |
C4_3 | 0.063 (4) | 0.054 (3) | 0.034 (2) | 0.012 (3) | 0.004 (2) | −0.002 (2) |
C5_3 | 0.055 (4) | 0.085 (4) | 0.057 (3) | −0.014 (3) | 0.021 (3) | −0.005 (3) |
C6_3 | 0.071 (4) | 0.091 (4) | 0.056 (3) | −0.027 (3) | 0.032 (3) | −0.003 (3) |
C7_3 | 0.060 (3) | 0.055 (3) | 0.059 (3) | −0.021 (3) | 0.011 (3) | −0.014 (3) |
C8_3 | 0.053 (3) | 0.058 (4) | 0.059 (3) | −0.019 (3) | 0.005 (3) | −0.018 (3) |
C9_3 | 0.052 (3) | 0.059 (4) | 0.028 (2) | 0.006 (3) | 0.008 (2) | −0.005 (2) |
C10_3 | 0.048 (3) | 0.054 (3) | 0.039 (3) | 0.001 (3) | 0.006 (2) | 0.005 (2) |
N1_4 | 0.052 (3) | 0.052 (3) | 0.041 (3) | 0.007 (3) | 0.009 (2) | −0.003 (2) |
O8_4 | 0.084 (3) | 0.054 (2) | 0.068 (2) | −0.022 (2) | 0.0069 (19) | 0.0146 (19) |
O9_4 | 0.093 (3) | 0.069 (3) | 0.066 (2) | −0.035 (2) | 0.001 (2) | 0.007 (2) |
O10_4 | 0.083 (3) | 0.097 (3) | 0.074 (2) | 0.033 (2) | −0.022 (2) | 0.009 (2) |
N2_5 | 0.058 (3) | 0.033 (3) | 0.054 (3) | 0.002 (3) | 0.014 (3) | −0.005 (2) |
O8_5 | 0.107 (3) | 0.056 (3) | 0.100 (3) | −0.014 (2) | 0.034 (2) | 0.017 (2) |
O9_5 | 0.091 (3) | 0.090 (3) | 0.067 (2) | −0.044 (2) | 0.006 (2) | −0.017 (2) |
O10_5 | 0.091 (3) | 0.093 (3) | 0.066 (2) | 0.029 (2) | −0.016 (2) | 0.006 (2) |
N3_6 | 0.064 (3) | 0.038 (3) | 0.045 (3) | −0.002 (3) | 0.021 (3) | −0.006 (2) |
O8_6 | 0.119 (3) | 0.067 (3) | 0.108 (3) | −0.021 (2) | 0.036 (2) | 0.026 (2) |
O9_6 | 0.081 (3) | 0.086 (3) | 0.064 (2) | −0.022 (2) | −0.012 (2) | −0.012 (2) |
O10_6 | 0.077 (3) | 0.088 (3) | 0.063 (2) | 0.017 (2) | −0.005 (2) | 0.019 (2) |
N4_7 | 0.047 (3) | 0.043 (3) | 0.051 (3) | 0.007 (3) | 0.011 (2) | −0.002 (2) |
O8_7 | 0.124 (3) | 0.063 (3) | 0.107 (3) | −0.021 (2) | 0.046 (3) | 0.023 (2) |
O9_7 | 0.078 (3) | 0.085 (3) | 0.058 (2) | −0.025 (2) | −0.012 (2) | −0.007 (2) |
O10_7 | 0.069 (2) | 0.073 (3) | 0.065 (2) | 0.009 (2) | −0.0159 (19) | 0.0117 (19) |
N5_8 | 0.051 (3) | 0.042 (3) | 0.046 (3) | 0.007 (3) | 0.010 (2) | −0.003 (2) |
O8_8 | 0.085 (3) | 0.057 (3) | 0.063 (2) | −0.021 (2) | 0.0070 (19) | 0.0174 (19) |
O9_8 | 0.089 (3) | 0.064 (3) | 0.060 (2) | −0.035 (2) | −0.004 (2) | −0.0014 (19) |
O10_8 | 0.078 (3) | 0.082 (3) | 0.080 (3) | 0.014 (2) | −0.028 (2) | 0.008 (2) |
N6_9 | 0.054 (3) | 0.040 (3) | 0.042 (3) | 0.002 (3) | 0.007 (2) | −0.008 (2) |
O8_9 | 0.096 (3) | 0.057 (3) | 0.071 (2) | −0.022 (2) | 0.011 (2) | 0.015 (2) |
O9_9 | 0.067 (2) | 0.060 (3) | 0.064 (2) | −0.015 (2) | −0.0110 (19) | 0.0052 (18) |
O10_9 | 0.062 (2) | 0.083 (3) | 0.071 (2) | 0.022 (2) | −0.0128 (19) | 0.010 (2) |
Mg1_1—O7_1 | 2.011 (3) | C5_2—H5A_2 | 0.9700 |
Mg1_1—O6_1 | 2.015 (3) | C5_2—H5B_2 | 0.9700 |
Mg1_1—O5_1 | 2.119 (2) | C6_2—H6A_2 | 0.9700 |
Mg1_1—O2_1 | 2.177 (3) | C6_2—H6B_2 | 0.9700 |
Mg1_1—O3_1 | 2.197 (3) | C7_2—C8_2 | 1.497 (5) |
Mg1_1—O4_1 | 2.221 (3) | C7_2—H7A_2 | 0.9700 |
Mg1_1—O1_1 | 2.235 (3) | C7_2—H7B_2 | 0.9700 |
O1_1—C1_1 | 1.424 (4) | C8_2—H8A_2 | 0.9700 |
O1_1—C10_1 | 1.437 (4) | C8_2—H8B_2 | 0.9700 |
O2_1—C2_1 | 1.426 (4) | C9_2—C10_2 | 1.500 (5) |
O2_1—C3_1 | 1.427 (4) | C9_2—H9A_2 | 0.9700 |
O3_1—C5_1 | 1.427 (4) | C9_2—H9B_2 | 0.9700 |
O3_1—C4_1 | 1.435 (4) | C10_2—H10A_2 | 0.9700 |
O4_1—C6_1 | 1.424 (4) | C10_2—H10B_2 | 0.9700 |
O4_1—C7_1 | 1.427 (4) | Mg3_3—O7_3 | 2.011 (3) |
O5_1—C8_1 | 1.428 (4) | Mg3_3—O6_3 | 2.011 (3) |
O5_1—C9_1 | 1.428 (4) | Mg3_3—O5_3 | 2.116 (3) |
O6_1—H6W1_1 | 0.77 (2) | Mg3_3—O2_3 | 2.172 (3) |
O6_1—H6W2_1 | 0.76 (2) | Mg3_3—O3_3 | 2.180 (3) |
O7_1—H7W1_1 | 0.74 (2) | Mg3_3—O4_3 | 2.234 (3) |
O7_1—H7W2_1 | 0.75 (2) | Mg3_3—O1_3 | 2.234 (3) |
C1_1—C2_1 | 1.501 (5) | O1_3—C1_3 | 1.427 (4) |
C1_1—H1A_1 | 0.9700 | O1_3—C10_3 | 1.437 (4) |
C1_1—H1B_1 | 0.9700 | O2_3—C2_3 | 1.422 (4) |
C2_1—H2A_1 | 0.9700 | O2_3—C3_3 | 1.430 (4) |
C2_1—H2B_1 | 0.9700 | O3_3—C4_3 | 1.426 (4) |
C3_1—C4_1 | 1.495 (5) | O3_3—C5_3 | 1.425 (4) |
C3_1—H3A_1 | 0.9700 | O4_3—C7_3 | 1.430 (4) |
C3_1—H3B_1 | 0.9700 | O4_3—C6_3 | 1.433 (4) |
C4_1—H4A_1 | 0.9700 | O5_3—C8_3 | 1.423 (4) |
C4_1—H4B_1 | 0.9700 | O5_3—C9_3 | 1.424 (4) |
C5_1—C6_1 | 1.497 (6) | O6_3—H6W1_3 | 0.75 (2) |
C5_1—H5A_1 | 0.9700 | O6_3—H6W2_3 | 0.75 (2) |
C5_1—H5B_1 | 0.9700 | O7_3—H7W1_3 | 0.77 (2) |
C6_1—H6A_1 | 0.9700 | O7_3—H7W2_3 | 0.75 (2) |
C6_1—H6B_1 | 0.9700 | C1_3—C2_3 | 1.497 (5) |
C7_1—C8_1 | 1.491 (5) | C1_3—H1A_3 | 0.9700 |
C7_1—H7A_1 | 0.9700 | C1_3—H1B_3 | 0.9700 |
C7_1—H7B_1 | 0.9700 | C2_3—H2A_3 | 0.9700 |
C8_1—H8A_1 | 0.9700 | C2_3—H2B_3 | 0.9700 |
C8_1—H8B_1 | 0.9700 | C3_3—C4_3 | 1.504 (5) |
C9_1—C10_1 | 1.489 (5) | C3_3—H3A_3 | 0.9700 |
C9_1—H9A_1 | 0.9700 | C3_3—H3B_3 | 0.9700 |
C9_1—H9B_1 | 0.9700 | C4_3—H4A_3 | 0.9700 |
C10_1—H10A_1 | 0.9700 | C4_3—H4B_3 | 0.9700 |
C10_1—H10B_1 | 0.9700 | C5_3—C6_3 | 1.487 (6) |
Mg2_2—O7_2 | 2.008 (3) | C5_3—H5A_3 | 0.9700 |
Mg2_2—O6_2 | 2.023 (3) | C5_3—H5B_3 | 0.9700 |
Mg2_2—O5_2 | 2.111 (3) | C6_3—H6A_3 | 0.9700 |
Mg2_2—O2_2 | 2.175 (3) | C6_3—H6B_3 | 0.9700 |
Mg2_2—O3_2 | 2.199 (3) | C7_3—C8_3 | 1.494 (5) |
Mg2_2—O4_2 | 2.218 (3) | C7_3—H7A_3 | 0.9700 |
Mg2_2—O1_2 | 2.227 (3) | C7_3—H7B_3 | 0.9700 |
O1_2—C10_2 | 1.439 (4) | C8_3—H8A_3 | 0.9700 |
O1_2—C1_2 | 1.441 (4) | C8_3—H8B_3 | 0.9700 |
O2_2—C3_2 | 1.430 (4) | C9_3—C10_3 | 1.504 (5) |
O2_2—C2_2 | 1.440 (4) | C9_3—H9A_3 | 0.9700 |
O3_2—C5_2 | 1.431 (4) | C9_3—H9B_3 | 0.9700 |
O3_2—C4_2 | 1.437 (4) | C10_3—H10A_3 | 0.9700 |
O4_2—C7_2 | 1.429 (4) | C10_3—H10B_3 | 0.9700 |
O4_2—C6_2 | 1.437 (4) | N1_4—O10_4 | 1.224 (4) |
O5_2—C9_2 | 1.424 (4) | N1_4—O8_4 | 1.239 (4) |
O5_2—C8_2 | 1.431 (4) | N1_4—O9_4 | 1.244 (4) |
O6_2—H6W1_2 | 0.75 (2) | N2_5—O8_5 | 1.221 (4) |
O6_2—H6W2_2 | 0.75 (2) | N2_5—O9_5 | 1.225 (4) |
O7_2—H7W1_2 | 0.76 (2) | N2_5—O10_5 | 1.235 (4) |
O7_2—H7W2_2 | 0.75 (2) | N3_6—O8_6 | 1.224 (4) |
C1_2—C2_2 | 1.499 (5) | N3_6—O10_6 | 1.227 (4) |
C1_2—H1A_2 | 0.9700 | N3_6—O9_6 | 1.249 (4) |
C1_2—H1B_2 | 0.9700 | N4_7—O8_7 | 1.224 (4) |
C2_2—H2A_2 | 0.9700 | N4_7—O10_7 | 1.225 (4) |
C2_2—H2B_2 | 0.9700 | N4_7—O9_7 | 1.243 (4) |
C3_2—C4_2 | 1.494 (5) | N5_8—O10_8 | 1.224 (4) |
C3_2—H3A_2 | 0.9700 | N5_8—O9_8 | 1.237 (4) |
C3_2—H3B_2 | 0.9700 | N5_8—O8_8 | 1.243 (4) |
C4_2—H4A_2 | 0.9700 | N6_9—O10_9 | 1.224 (4) |
C4_2—H4B_2 | 0.9700 | N6_9—O8_9 | 1.245 (4) |
C5_2—C6_2 | 1.494 (5) | N6_9—O9_9 | 1.248 (4) |
O7_1—Mg1_1—O6_1 | 178.76 (12) | O3_2—C4_2—C3_2 | 105.7 (3) |
O7_1—Mg1_1—O5_1 | 89.94 (12) | O3_2—C4_2—H4A_2 | 110.6 |
O6_1—Mg1_1—O5_1 | 88.85 (11) | C3_2—C4_2—H4A_2 | 110.6 |
O7_1—Mg1_1—O2_1 | 84.84 (13) | O3_2—C4_2—H4B_2 | 110.6 |
O6_1—Mg1_1—O2_1 | 95.95 (12) | C3_2—C4_2—H4B_2 | 110.6 |
O5_1—Mg1_1—O2_1 | 143.83 (12) | H4A_2—C4_2—H4B_2 | 108.7 |
O7_1—Mg1_1—O3_1 | 94.61 (12) | O3_2—C5_2—C6_2 | 105.9 (3) |
O6_1—Mg1_1—O3_1 | 86.55 (11) | O3_2—C5_2—H5A_2 | 110.6 |
O5_1—Mg1_1—O3_1 | 143.70 (12) | C6_2—C5_2—H5A_2 | 110.6 |
O2_1—Mg1_1—O3_1 | 72.46 (11) | O3_2—C5_2—H5B_2 | 110.6 |
O7_1—Mg1_1—O4_1 | 88.37 (14) | C6_2—C5_2—H5B_2 | 110.6 |
O6_1—Mg1_1—O4_1 | 91.54 (13) | H5A_2—C5_2—H5B_2 | 108.7 |
O5_1—Mg1_1—O4_1 | 71.15 (11) | O4_2—C6_2—C5_2 | 106.3 (4) |
O2_1—Mg1_1—O4_1 | 144.09 (12) | O4_2—C6_2—H6A_2 | 110.5 |
O3_1—Mg1_1—O4_1 | 73.01 (11) | C5_2—C6_2—H6A_2 | 110.5 |
O7_1—Mg1_1—O1_1 | 90.26 (13) | O4_2—C6_2—H6B_2 | 110.5 |
O6_1—Mg1_1—O1_1 | 89.06 (12) | C5_2—C6_2—H6B_2 | 110.5 |
O5_1—Mg1_1—O1_1 | 71.68 (10) | H6A_2—C6_2—H6B_2 | 108.7 |
O2_1—Mg1_1—O1_1 | 72.58 (10) | O4_2—C7_2—C8_2 | 106.3 (3) |
O3_1—Mg1_1—O1_1 | 144.08 (12) | O4_2—C7_2—H7A_2 | 110.5 |
O4_1—Mg1_1—O1_1 | 142.80 (12) | C8_2—C7_2—H7A_2 | 110.5 |
C1_1—O1_1—C10_1 | 113.4 (3) | O4_2—C7_2—H7B_2 | 110.5 |
C1_1—O1_1—Mg1_1 | 113.2 (2) | C8_2—C7_2—H7B_2 | 110.5 |
C10_1—O1_1—Mg1_1 | 111.8 (2) | H7A_2—C7_2—H7B_2 | 108.7 |
C2_1—O2_1—C3_1 | 115.3 (3) | O5_2—C8_2—C7_2 | 107.0 (3) |
C2_1—O2_1—Mg1_1 | 116.4 (2) | O5_2—C8_2—H8A_2 | 110.3 |
C3_1—O2_1—Mg1_1 | 115.7 (2) | C7_2—C8_2—H8A_2 | 110.3 |
C5_1—O3_1—C4_1 | 114.8 (3) | O5_2—C8_2—H8B_2 | 110.3 |
C5_1—O3_1—Mg1_1 | 114.3 (2) | C7_2—C8_2—H8B_2 | 110.3 |
C4_1—O3_1—Mg1_1 | 115.3 (2) | H8A_2—C8_2—H8B_2 | 108.6 |
C6_1—O4_1—C7_1 | 114.4 (3) | O5_2—C9_2—C10_2 | 105.8 (3) |
C6_1—O4_1—Mg1_1 | 114.2 (2) | O5_2—C9_2—H9A_2 | 110.6 |
C7_1—O4_1—Mg1_1 | 113.1 (2) | C10_2—C9_2—H9A_2 | 110.6 |
C8_1—O5_1—C9_1 | 116.6 (3) | O5_2—C9_2—H9B_2 | 110.6 |
C8_1—O5_1—Mg1_1 | 122.4 (2) | C10_2—C9_2—H9B_2 | 110.6 |
C9_1—O5_1—Mg1_1 | 120.9 (2) | H9A_2—C9_2—H9B_2 | 108.7 |
Mg1_1—O6_1—H6W1_1 | 125 (3) | O1_2—C10_2—C9_2 | 105.8 (3) |
Mg1_1—O6_1—H6W2_1 | 132 (3) | O1_2—C10_2—H10A_2 | 110.6 |
H6W1_1—O6_1—H6W2_1 | 103 (3) | C9_2—C10_2—H10A_2 | 110.6 |
Mg1_1—O7_1—H7W1_1 | 124 (3) | O1_2—C10_2—H10B_2 | 110.6 |
Mg1_1—O7_1—H7W2_1 | 125 (3) | C9_2—C10_2—H10B_2 | 110.6 |
H7W1_1—O7_1—H7W2_1 | 109 (3) | H10A_2—C10_2—H10B_2 | 108.7 |
O1_1—C1_1—C2_1 | 106.4 (3) | O7_3—Mg3_3—O6_3 | 179.19 (17) |
O1_1—C1_1—H1A_1 | 110.5 | O7_3—Mg3_3—O5_3 | 89.63 (12) |
C2_1—C1_1—H1A_1 | 110.5 | O6_3—Mg3_3—O5_3 | 89.63 (13) |
O1_1—C1_1—H1B_1 | 110.5 | O7_3—Mg3_3—O2_3 | 84.98 (13) |
C2_1—C1_1—H1B_1 | 110.5 | O6_3—Mg3_3—O2_3 | 95.82 (13) |
H1A_1—C1_1—H1B_1 | 108.6 | O5_3—Mg3_3—O2_3 | 143.62 (13) |
O2_1—C2_1—C1_1 | 105.9 (3) | O7_3—Mg3_3—O3_3 | 94.72 (13) |
O2_1—C2_1—H2A_1 | 110.6 | O6_3—Mg3_3—O3_3 | 85.68 (12) |
C1_1—C2_1—H2A_1 | 110.6 | O5_3—Mg3_3—O3_3 | 143.85 (13) |
O2_1—C2_1—H2B_1 | 110.6 | O2_3—Mg3_3—O3_3 | 72.52 (11) |
C1_1—C2_1—H2B_1 | 110.6 | O7_3—Mg3_3—O4_3 | 88.97 (14) |
H2A_1—C2_1—H2B_1 | 108.7 | O6_3—Mg3_3—O4_3 | 90.48 (15) |
O2_1—C3_1—C4_1 | 105.8 (3) | O5_3—Mg3_3—O4_3 | 71.52 (11) |
O2_1—C3_1—H3A_1 | 110.6 | O2_3—Mg3_3—O4_3 | 144.03 (12) |
C4_1—C3_1—H3A_1 | 110.6 | O3_3—Mg3_3—O4_3 | 72.70 (11) |
O2_1—C3_1—H3B_1 | 110.6 | O7_3—Mg3_3—O1_3 | 91.49 (14) |
C4_1—C3_1—H3B_1 | 110.6 | O6_3—Mg3_3—O1_3 | 88.60 (14) |
H3A_1—C3_1—H3B_1 | 108.7 | O5_3—Mg3_3—O1_3 | 71.70 (11) |
O3_1—C4_1—C3_1 | 105.7 (3) | O2_3—Mg3_3—O1_3 | 72.51 (10) |
O3_1—C4_1—H4A_1 | 110.6 | O3_3—Mg3_3—O1_3 | 143.74 (12) |
C3_1—C4_1—H4A_1 | 110.6 | O4_3—Mg3_3—O1_3 | 143.21 (12) |
O3_1—C4_1—H4B_1 | 110.6 | C1_3—O1_3—C10_3 | 113.0 (3) |
C3_1—C4_1—H4B_1 | 110.6 | C1_3—O1_3—Mg3_3 | 113.3 (2) |
H4A_1—C4_1—H4B_1 | 108.7 | C10_3—O1_3—Mg3_3 | 112.5 (2) |
O3_1—C5_1—C6_1 | 106.1 (4) | C2_3—O2_3—C3_3 | 115.2 (3) |
O3_1—C5_1—H5A_1 | 110.5 | C2_3—O2_3—Mg3_3 | 116.4 (2) |
C6_1—C5_1—H5A_1 | 110.5 | C3_3—O2_3—Mg3_3 | 116.1 (2) |
O3_1—C5_1—H5B_1 | 110.5 | C4_3—O3_3—C5_3 | 114.3 (3) |
C6_1—C5_1—H5B_1 | 110.5 | C4_3—O3_3—Mg3_3 | 115.9 (2) |
H5A_1—C5_1—H5B_1 | 108.7 | C5_3—O3_3—Mg3_3 | 115.5 (2) |
O4_1—C6_1—C5_1 | 107.3 (4) | C7_3—O4_3—C6_3 | 114.3 (3) |
O4_1—C6_1—H6A_1 | 110.3 | C7_3—O4_3—Mg3_3 | 112.3 (2) |
C5_1—C6_1—H6A_1 | 110.3 | C6_3—O4_3—Mg3_3 | 113.7 (2) |
O4_1—C6_1—H6B_1 | 110.3 | C8_3—O5_3—C9_3 | 116.3 (3) |
C5_1—C6_1—H6B_1 | 110.3 | C8_3—O5_3—Mg3_3 | 122.2 (2) |
H6A_1—C6_1—H6B_1 | 108.5 | C9_3—O5_3—Mg3_3 | 121.2 (2) |
O4_1—C7_1—C8_1 | 107.0 (3) | Mg3_3—O6_3—H6W1_3 | 125 (3) |
O4_1—C7_1—H7A_1 | 110.3 | Mg3_3—O6_3—H6W2_3 | 128 (3) |
C8_1—C7_1—H7A_1 | 110.3 | H6W1_3—O6_3—H6W2_3 | 107 (3) |
O4_1—C7_1—H7B_1 | 110.3 | Mg3_3—O7_3—H7W1_3 | 120 (3) |
C8_1—C7_1—H7B_1 | 110.3 | Mg3_3—O7_3—H7W2_3 | 130 (3) |
H7A_1—C7_1—H7B_1 | 108.6 | H7W1_3—O7_3—H7W2_3 | 107 (3) |
O5_1—C8_1—C7_1 | 106.9 (3) | O1_3—C1_3—C2_3 | 106.1 (4) |
O5_1—C8_1—H8A_1 | 110.4 | O1_3—C1_3—H1A_3 | 110.5 |
C7_1—C8_1—H8A_1 | 110.3 | C2_3—C1_3—H1A_3 | 110.5 |
O5_1—C8_1—H8B_1 | 110.4 | O1_3—C1_3—H1B_3 | 110.5 |
C7_1—C8_1—H8B_1 | 110.4 | C2_3—C1_3—H1B_3 | 110.5 |
H8A_1—C8_1—H8B_1 | 108.6 | H1A_3—C1_3—H1B_3 | 108.7 |
O5_1—C9_1—C10_1 | 106.4 (3) | O2_3—C2_3—C1_3 | 106.1 (3) |
O5_1—C9_1—H9A_1 | 110.5 | O2_3—C2_3—H2A_3 | 110.5 |
C10_1—C9_1—H9A_1 | 110.5 | C1_3—C2_3—H2A_3 | 110.5 |
O5_1—C9_1—H9B_1 | 110.5 | O2_3—C2_3—H2B_3 | 110.5 |
C10_1—C9_1—H9B_1 | 110.5 | C1_3—C2_3—H2B_3 | 110.5 |
H9A_1—C9_1—H9B_1 | 108.6 | H2A_3—C2_3—H2B_3 | 108.7 |
O1_1—C10_1—C9_1 | 105.6 (3) | O2_3—C3_3—C4_3 | 105.8 (3) |
O1_1—C10_1—H10A_1 | 110.6 | O2_3—C3_3—H3A_3 | 110.6 |
C9_1—C10_1—H10A_1 | 110.6 | C4_3—C3_3—H3A_3 | 110.6 |
O1_1—C10_1—H10B_1 | 110.6 | O2_3—C3_3—H3B_3 | 110.6 |
C9_1—C10_1—H10B_1 | 110.6 | C4_3—C3_3—H3B_3 | 110.6 |
H10A_1—C10_1—H10B_1 | 108.7 | H3A_3—C3_3—H3B_3 | 108.7 |
O7_2—Mg2_2—O6_2 | 178.90 (16) | O3_3—C4_3—C3_3 | 105.4 (3) |
O7_2—Mg2_2—O5_2 | 89.86 (12) | O3_3—C4_3—H4A_3 | 110.7 |
O6_2—Mg2_2—O5_2 | 89.06 (13) | C3_3—C4_3—H4A_3 | 110.7 |
O7_2—Mg2_2—O2_2 | 84.67 (13) | O3_3—C4_3—H4B_3 | 110.7 |
O6_2—Mg2_2—O2_2 | 96.32 (13) | C3_3—C4_3—H4B_3 | 110.7 |
O5_2—Mg2_2—O2_2 | 143.86 (13) | H4A_3—C4_3—H4B_3 | 108.8 |
O7_2—Mg2_2—O3_2 | 94.72 (13) | O3_3—C5_3—C6_3 | 106.6 (4) |
O6_2—Mg2_2—O3_2 | 86.04 (12) | O3_3—C5_3—H5A_3 | 110.4 |
O5_2—Mg2_2—O3_2 | 143.97 (13) | C6_3—C5_3—H5A_3 | 110.4 |
O2_2—Mg2_2—O3_2 | 72.16 (11) | O3_3—C5_3—H5B_3 | 110.4 |
O7_2—Mg2_2—O4_2 | 88.51 (13) | C6_3—C5_3—H5B_3 | 110.4 |
O6_2—Mg2_2—O4_2 | 90.96 (14) | H5A_3—C5_3—H5B_3 | 108.6 |
O5_2—Mg2_2—O4_2 | 71.19 (11) | O4_3—C6_3—C5_3 | 106.4 (4) |
O2_2—Mg2_2—O4_2 | 143.97 (12) | O4_3—C6_3—H6A_3 | 110.5 |
O3_2—Mg2_2—O4_2 | 73.22 (11) | C5_3—C6_3—H6A_3 | 110.5 |
O7_2—Mg2_2—O1_2 | 91.15 (14) | O4_3—C6_3—H6B_3 | 110.5 |
O6_2—Mg2_2—O1_2 | 88.69 (14) | C5_3—C6_3—H6B_3 | 110.5 |
O5_2—Mg2_2—O1_2 | 71.80 (11) | H6A_3—C6_3—H6B_3 | 108.6 |
O2_2—Mg2_2—O1_2 | 72.63 (10) | O4_3—C7_3—C8_3 | 107.1 (3) |
O3_2—Mg2_2—O1_2 | 143.55 (12) | O4_3—C7_3—H7A_3 | 110.3 |
O4_2—Mg2_2—O1_2 | 142.99 (11) | C8_3—C7_3—H7A_3 | 110.3 |
C10_2—O1_2—C1_2 | 113.1 (3) | O4_3—C7_3—H7B_3 | 110.3 |
C10_2—O1_2—Mg2_2 | 112.2 (2) | C8_3—C7_3—H7B_3 | 110.3 |
C1_2—O1_2—Mg2_2 | 113.2 (2) | H7A_3—C7_3—H7B_3 | 108.6 |
C3_2—O2_2—C2_2 | 114.5 (3) | O5_3—C8_3—C7_3 | 107.1 (3) |
C3_2—O2_2—Mg2_2 | 116.7 (2) | O5_3—C8_3—H8A_3 | 110.3 |
C2_2—O2_2—Mg2_2 | 117.0 (2) | C7_3—C8_3—H8A_3 | 110.3 |
C5_2—O3_2—C4_2 | 114.1 (3) | O5_3—C8_3—H8B_3 | 110.3 |
C5_2—O3_2—Mg2_2 | 113.4 (2) | C7_3—C8_3—H8B_3 | 110.3 |
C4_2—O3_2—Mg2_2 | 115.4 (2) | H8A_3—C8_3—H8B_3 | 108.6 |
C7_2—O4_2—C6_2 | 113.7 (3) | O5_3—C9_3—C10_3 | 106.3 (3) |
C7_2—O4_2—Mg2_2 | 113.2 (2) | O5_3—C9_3—H9A_3 | 110.5 |
C6_2—O4_2—Mg2_2 | 113.8 (2) | C10_3—C9_3—H9A_3 | 110.5 |
C9_2—O5_2—C8_2 | 115.7 (3) | O5_3—C9_3—H9B_3 | 110.5 |
C9_2—O5_2—Mg2_2 | 121.6 (2) | C10_3—C9_3—H9B_3 | 110.5 |
C8_2—O5_2—Mg2_2 | 122.4 (2) | H9A_3—C9_3—H9B_3 | 108.7 |
Mg2_2—O6_2—H6W1_2 | 124 (3) | O1_3—C10_3—C9_3 | 105.2 (3) |
Mg2_2—O6_2—H6W2_2 | 125 (3) | O1_3—C10_3—H10A_3 | 110.7 |
H6W1_2—O6_2—H6W2_2 | 108 (3) | C9_3—C10_3—H10A_3 | 110.7 |
Mg2_2—O7_2—H7W1_2 | 122 (3) | O1_3—C10_3—H10B_3 | 110.7 |
Mg2_2—O7_2—H7W2_2 | 129 (3) | C9_3—C10_3—H10B_3 | 110.7 |
H7W1_2—O7_2—H7W2_2 | 107 (3) | H10A_3—C10_3—H10B_3 | 108.8 |
O1_2—C1_2—C2_2 | 106.5 (3) | O10_4—N1_4—O8_4 | 122.2 (5) |
O1_2—C1_2—H1A_2 | 110.4 | O10_4—N1_4—O9_4 | 119.9 (5) |
C2_2—C1_2—H1A_2 | 110.4 | O8_4—N1_4—O9_4 | 117.9 (4) |
O1_2—C1_2—H1B_2 | 110.4 | O8_5—N2_5—O9_5 | 119.6 (5) |
C2_2—C1_2—H1B_2 | 110.4 | O8_5—N2_5—O10_5 | 121.2 (5) |
H1A_2—C1_2—H1B_2 | 108.6 | O9_5—N2_5—O10_5 | 119.1 (5) |
O2_2—C2_2—C1_2 | 105.2 (3) | O8_6—N3_6—O10_6 | 121.9 (5) |
O2_2—C2_2—H2A_2 | 110.7 | O8_6—N3_6—O9_6 | 118.4 (5) |
C1_2—C2_2—H2A_2 | 110.7 | O10_6—N3_6—O9_6 | 119.6 (5) |
O2_2—C2_2—H2B_2 | 110.7 | O8_7—N4_7—O10_7 | 121.9 (5) |
C1_2—C2_2—H2B_2 | 110.7 | O8_7—N4_7—O9_7 | 118.7 (4) |
H2A_2—C2_2—H2B_2 | 108.8 | O10_7—N4_7—O9_7 | 119.4 (5) |
O2_2—C3_2—C4_2 | 105.6 (3) | O10_8—N5_8—O9_8 | 120.1 (5) |
O2_2—C3_2—H3A_2 | 110.6 | O10_8—N5_8—O8_8 | 121.3 (5) |
C4_2—C3_2—H3A_2 | 110.6 | O9_8—N5_8—O8_8 | 118.5 (4) |
O2_2—C3_2—H3B_2 | 110.6 | O10_9—N6_9—O8_9 | 121.8 (5) |
C4_2—C3_2—H3B_2 | 110.6 | O10_9—N6_9—O9_9 | 120.1 (5) |
H3A_2—C3_2—H3B_2 | 108.8 | O8_9—N6_9—O9_9 | 118.1 (4) |
O7_1—Mg1_1—O1_1—C1_1 | 66.4 (3) | O6_2—Mg2_2—O4_2—C6_2 | −72.2 (3) |
O6_1—Mg1_1—O1_1—C1_1 | −114.6 (3) | O5_2—Mg2_2—O4_2—C6_2 | −160.9 (3) |
O5_1—Mg1_1—O1_1—C1_1 | 156.3 (3) | O2_2—Mg2_2—O4_2—C6_2 | 29.9 (4) |
O2_1—Mg1_1—O1_1—C1_1 | −18.1 (2) | O3_2—Mg2_2—O4_2—C6_2 | 13.3 (3) |
O3_1—Mg1_1—O1_1—C1_1 | −31.8 (3) | O1_2—Mg2_2—O4_2—C6_2 | −161.3 (3) |
O4_1—Mg1_1—O1_1—C1_1 | 154.0 (2) | O7_2—Mg2_2—O5_2—C9_2 | −95.0 (3) |
O7_1—Mg1_1—O1_1—C10_1 | −63.2 (3) | O6_2—Mg2_2—O5_2—C9_2 | 85.2 (3) |
O6_1—Mg1_1—O1_1—C10_1 | 115.8 (2) | O2_2—Mg2_2—O5_2—C9_2 | −14.3 (4) |
O5_1—Mg1_1—O1_1—C10_1 | 26.7 (2) | O3_2—Mg2_2—O5_2—C9_2 | 167.2 (3) |
O2_1—Mg1_1—O1_1—C10_1 | −147.7 (3) | O4_2—Mg2_2—O5_2—C9_2 | 176.5 (3) |
O3_1—Mg1_1—O1_1—C10_1 | −161.4 (2) | O1_2—Mg2_2—O5_2—C9_2 | −3.7 (3) |
O4_1—Mg1_1—O1_1—C10_1 | 24.5 (3) | O7_2—Mg2_2—O5_2—C8_2 | 91.8 (3) |
O7_1—Mg1_1—O2_1—C2_1 | −106.0 (3) | O6_2—Mg2_2—O5_2—C8_2 | −88.0 (3) |
O6_1—Mg1_1—O2_1—C2_1 | 73.0 (3) | O2_2—Mg2_2—O5_2—C8_2 | 172.5 (3) |
O5_1—Mg1_1—O2_1—C2_1 | −23.2 (3) | O3_2—Mg2_2—O5_2—C8_2 | −6.0 (4) |
O3_1—Mg1_1—O2_1—C2_1 | 157.5 (3) | O4_2—Mg2_2—O5_2—C8_2 | 3.3 (3) |
O4_1—Mg1_1—O2_1—C2_1 | 174.0 (2) | O1_2—Mg2_2—O5_2—C8_2 | −176.9 (3) |
O1_1—Mg1_1—O2_1—C2_1 | −14.1 (3) | C10_2—O1_2—C1_2—C2_2 | −174.4 (3) |
O7_1—Mg1_1—O2_1—C3_1 | 113.7 (3) | Mg2_2—O1_2—C1_2—C2_2 | −45.3 (4) |
O6_1—Mg1_1—O2_1—C3_1 | −67.3 (3) | C3_2—O2_2—C2_2—C1_2 | 177.2 (3) |
O5_1—Mg1_1—O2_1—C3_1 | −163.5 (2) | Mg2_2—O2_2—C2_2—C1_2 | −41.1 (4) |
O3_1—Mg1_1—O2_1—C3_1 | 17.2 (2) | O1_2—C1_2—C2_2—O2_2 | 54.0 (4) |
O4_1—Mg1_1—O2_1—C3_1 | 33.7 (3) | C2_2—O2_2—C3_2—C4_2 | −175.6 (3) |
O1_1—Mg1_1—O2_1—C3_1 | −154.4 (3) | Mg2_2—O2_2—C3_2—C4_2 | 42.5 (4) |
O7_1—Mg1_1—O3_1—C5_1 | 68.1 (3) | C5_2—O3_2—C4_2—C3_2 | 176.8 (3) |
O6_1—Mg1_1—O3_1—C5_1 | −111.5 (3) | Mg2_2—O3_2—C4_2—C3_2 | 42.8 (4) |
O5_1—Mg1_1—O3_1—C5_1 | −28.1 (4) | O2_2—C3_2—C4_2—O3_2 | −52.6 (4) |
O2_1—Mg1_1—O3_1—C5_1 | 151.2 (3) | C4_2—O3_2—C5_2—C6_2 | 178.1 (3) |
O4_1—Mg1_1—O3_1—C5_1 | −18.8 (3) | Mg2_2—O3_2—C5_2—C6_2 | −47.0 (4) |
O1_1—Mg1_1—O3_1—C5_1 | 164.9 (3) | C7_2—O4_2—C6_2—C5_2 | −173.2 (3) |
O7_1—Mg1_1—O3_1—C4_1 | −68.2 (3) | Mg2_2—O4_2—C6_2—C5_2 | −41.6 (4) |
O6_1—Mg1_1—O3_1—C4_1 | 112.3 (3) | O3_2—C5_2—C6_2—O4_2 | 56.5 (4) |
O5_1—Mg1_1—O3_1—C4_1 | −164.4 (2) | C6_2—O4_2—C7_2—C8_2 | −179.7 (3) |
O2_1—Mg1_1—O3_1—C4_1 | 14.9 (2) | Mg2_2—O4_2—C7_2—C8_2 | 48.4 (4) |
O4_1—Mg1_1—O3_1—C4_1 | −155.1 (3) | C9_2—O5_2—C8_2—C7_2 | −152.9 (3) |
O1_1—Mg1_1—O3_1—C4_1 | 28.7 (3) | Mg2_2—O5_2—C8_2—C7_2 | 20.7 (4) |
O7_1—Mg1_1—O4_1—C6_1 | −108.2 (3) | O4_2—C7_2—C8_2—O5_2 | −42.6 (4) |
O6_1—Mg1_1—O4_1—C6_1 | 73.1 (3) | C8_2—O5_2—C9_2—C10_2 | −156.3 (3) |
O5_1—Mg1_1—O4_1—C6_1 | 161.3 (3) | Mg2_2—O5_2—C9_2—C10_2 | 30.0 (4) |
O2_1—Mg1_1—O4_1—C6_1 | −29.3 (4) | C1_2—O1_2—C10_2—C9_2 | 178.2 (3) |
O3_1—Mg1_1—O4_1—C6_1 | −12.9 (3) | Mg2_2—O1_2—C10_2—C9_2 | 48.6 (4) |
O1_1—Mg1_1—O4_1—C6_1 | 163.5 (3) | O5_2—C9_2—C10_2—O1_2 | −48.6 (4) |
O7_1—Mg1_1—O4_1—C7_1 | 118.6 (3) | O7_3—Mg3_3—O1_3—C1_3 | −66.5 (3) |
O6_1—Mg1_1—O4_1—C7_1 | −60.1 (3) | O6_3—Mg3_3—O1_3—C1_3 | 114.3 (3) |
O5_1—Mg1_1—O4_1—C7_1 | 28.1 (2) | O5_3—Mg3_3—O1_3—C1_3 | −155.6 (3) |
O2_1—Mg1_1—O4_1—C7_1 | −162.5 (2) | O2_3—Mg3_3—O1_3—C1_3 | 17.8 (2) |
O3_1—Mg1_1—O4_1—C7_1 | −146.1 (3) | O3_3—Mg3_3—O1_3—C1_3 | 33.6 (4) |
O1_1—Mg1_1—O4_1—C7_1 | 30.3 (3) | O4_3—Mg3_3—O1_3—C1_3 | −156.7 (3) |
O7_1—Mg1_1—O5_1—C8_1 | −90.8 (3) | O7_3—Mg3_3—O1_3—C10_3 | 63.3 (2) |
O6_1—Mg1_1—O5_1—C8_1 | 89.5 (3) | O6_3—Mg3_3—O1_3—C10_3 | −115.9 (3) |
O2_1—Mg1_1—O5_1—C8_1 | −172.0 (3) | O5_3—Mg3_3—O1_3—C10_3 | −25.9 (2) |
O3_1—Mg1_1—O5_1—C8_1 | 6.9 (4) | O2_3—Mg3_3—O1_3—C10_3 | 147.5 (2) |
O4_1—Mg1_1—O5_1—C8_1 | −2.5 (3) | O3_3—Mg3_3—O1_3—C10_3 | 163.3 (2) |
O1_1—Mg1_1—O5_1—C8_1 | 178.9 (3) | O4_3—Mg3_3—O1_3—C10_3 | −27.0 (3) |
O7_1—Mg1_1—O5_1—C9_1 | 92.9 (3) | O7_3—Mg3_3—O2_3—C2_3 | 107.6 (3) |
O6_1—Mg1_1—O5_1—C9_1 | −86.7 (3) | O6_3—Mg3_3—O2_3—C2_3 | −72.3 (3) |
O2_1—Mg1_1—O5_1—C9_1 | 11.8 (3) | O5_3—Mg3_3—O2_3—C2_3 | 25.0 (4) |
O3_1—Mg1_1—O5_1—C9_1 | −169.3 (2) | O3_3—Mg3_3—O2_3—C2_3 | −155.9 (3) |
O4_1—Mg1_1—O5_1—C9_1 | −178.8 (3) | O4_3—Mg3_3—O2_3—C2_3 | −171.2 (3) |
O1_1—Mg1_1—O5_1—C9_1 | 2.7 (3) | O1_3—Mg3_3—O2_3—C2_3 | 14.4 (3) |
C10_1—O1_1—C1_1—C2_1 | 173.6 (3) | O7_3—Mg3_3—O2_3—C3_3 | −111.8 (3) |
Mg1_1—O1_1—C1_1—C2_1 | 44.8 (4) | O6_3—Mg3_3—O2_3—C3_3 | 68.3 (3) |
C3_1—O2_1—C2_1—C1_1 | −178.2 (3) | O5_3—Mg3_3—O2_3—C3_3 | 165.6 (3) |
Mg1_1—O2_1—C2_1—C1_1 | 41.4 (4) | O3_3—Mg3_3—O2_3—C3_3 | −15.3 (3) |
O1_1—C1_1—C2_1—O2_1 | −54.4 (4) | O4_3—Mg3_3—O2_3—C3_3 | −30.6 (4) |
C2_1—O2_1—C3_1—C4_1 | 175.2 (3) | O1_3—Mg3_3—O2_3—C3_3 | 155.0 (3) |
Mg1_1—O2_1—C3_1—C4_1 | −44.1 (4) | O7_3—Mg3_3—O3_3—C4_3 | 66.4 (3) |
C5_1—O3_1—C4_1—C3_1 | −177.8 (3) | O6_3—Mg3_3—O3_3—C4_3 | −114.3 (3) |
Mg1_1—O3_1—C4_1—C3_1 | −41.8 (4) | O5_3—Mg3_3—O3_3—C4_3 | 162.3 (3) |
O2_1—C3_1—C4_1—O3_1 | 53.3 (4) | O2_3—Mg3_3—O3_3—C4_3 | −16.8 (2) |
C4_1—O3_1—C5_1—C6_1 | −178.4 (3) | O4_3—Mg3_3—O3_3—C4_3 | 153.8 (3) |
Mg1_1—O3_1—C5_1—C6_1 | 45.1 (4) | O1_3—Mg3_3—O3_3—C4_3 | −32.6 (3) |
C7_1—O4_1—C6_1—C5_1 | 172.7 (4) | O7_3—Mg3_3—O3_3—C5_3 | −71.1 (3) |
Mg1_1—O4_1—C6_1—C5_1 | 40.1 (4) | O6_3—Mg3_3—O3_3—C5_3 | 108.2 (3) |
O3_1—C5_1—C6_1—O4_1 | −54.2 (5) | O5_3—Mg3_3—O3_3—C5_3 | 24.7 (4) |
C6_1—O4_1—C7_1—C8_1 | 179.1 (4) | O2_3—Mg3_3—O3_3—C5_3 | −154.3 (3) |
Mg1_1—O4_1—C7_1—C8_1 | −47.8 (4) | O4_3—Mg3_3—O3_3—C5_3 | 16.3 (3) |
C9_1—O5_1—C8_1—C7_1 | 155.1 (3) | O1_3—Mg3_3—O3_3—C5_3 | −170.1 (3) |
Mg1_1—O5_1—C8_1—C7_1 | −21.3 (4) | O7_3—Mg3_3—O4_3—C7_3 | −117.5 (3) |
O4_1—C7_1—C8_1—O5_1 | 42.7 (5) | O6_3—Mg3_3—O4_3—C7_3 | 61.9 (3) |
C8_1—O5_1—C9_1—C10_1 | 154.1 (3) | O5_3—Mg3_3—O4_3—C7_3 | −27.6 (2) |
Mg1_1—O5_1—C9_1—C10_1 | −29.5 (4) | O2_3—Mg3_3—O4_3—C7_3 | 162.5 (2) |
C1_1—O1_1—C10_1—C9_1 | −179.2 (3) | O3_3—Mg3_3—O4_3—C7_3 | 147.2 (3) |
Mg1_1—O1_1—C10_1—C9_1 | −49.8 (3) | O1_3—Mg3_3—O4_3—C7_3 | −26.4 (3) |
O5_1—C9_1—C10_1—O1_1 | 49.3 (4) | O7_3—Mg3_3—O4_3—C6_3 | 110.7 (3) |
O7_2—Mg2_2—O1_2—C10_2 | 63.8 (3) | O6_3—Mg3_3—O4_3—C6_3 | −69.9 (3) |
O6_2—Mg2_2—O1_2—C10_2 | −115.1 (3) | O5_3—Mg3_3—O4_3—C6_3 | −159.4 (3) |
O5_2—Mg2_2—O1_2—C10_2 | −25.7 (2) | O2_3—Mg3_3—O4_3—C6_3 | 30.7 (4) |
O2_2—Mg2_2—O1_2—C10_2 | 147.9 (3) | O3_3—Mg3_3—O4_3—C6_3 | 15.4 (3) |
O3_2—Mg2_2—O1_2—C10_2 | 163.4 (3) | O1_3—Mg3_3—O4_3—C6_3 | −158.2 (3) |
O4_2—Mg2_2—O1_2—C10_2 | −25.2 (3) | O7_3—Mg3_3—O5_3—C8_3 | 90.7 (3) |
O7_2—Mg2_2—O1_2—C1_2 | −65.7 (3) | O6_3—Mg3_3—O5_3—C8_3 | −89.0 (3) |
O6_2—Mg2_2—O1_2—C1_2 | 115.4 (2) | O2_3—Mg3_3—O5_3—C8_3 | 171.7 (3) |
O5_2—Mg2_2—O1_2—C1_2 | −155.2 (3) | O3_3—Mg3_3—O5_3—C8_3 | −6.8 (4) |
O2_2—Mg2_2—O1_2—C1_2 | 18.3 (2) | O4_3—Mg3_3—O5_3—C8_3 | 1.7 (3) |
O3_2—Mg2_2—O1_2—C1_2 | 33.8 (3) | O1_3—Mg3_3—O5_3—C8_3 | −177.6 (3) |
O4_2—Mg2_2—O1_2—C1_2 | −154.8 (2) | O7_3—Mg3_3—O5_3—C9_3 | −95.5 (3) |
O7_2—Mg2_2—O2_2—C3_2 | −112.4 (3) | O6_3—Mg3_3—O5_3—C9_3 | 84.8 (3) |
O6_2—Mg2_2—O2_2—C3_2 | 68.0 (3) | O2_3—Mg3_3—O5_3—C9_3 | −14.5 (4) |
O5_2—Mg2_2—O2_2—C3_2 | 165.1 (3) | O3_3—Mg3_3—O5_3—C9_3 | 167.0 (3) |
O3_2—Mg2_2—O2_2—C3_2 | −15.7 (3) | O4_3—Mg3_3—O5_3—C9_3 | 175.4 (3) |
O4_2—Mg2_2—O2_2—C3_2 | −32.4 (4) | O1_3—Mg3_3—O5_3—C9_3 | −3.8 (3) |
O1_2—Mg2_2—O2_2—C3_2 | 154.7 (3) | C10_3—O1_3—C1_3—C2_3 | −173.9 (3) |
O7_2—Mg2_2—O2_2—C2_2 | 106.7 (3) | Mg3_3—O1_3—C1_3—C2_3 | −44.4 (4) |
O6_2—Mg2_2—O2_2—C2_2 | −72.9 (3) | C3_3—O2_3—C2_3—C1_3 | 177.2 (3) |
O5_2—Mg2_2—O2_2—C2_2 | 24.2 (4) | Mg3_3—O2_3—C2_3—C1_3 | −41.8 (4) |
O3_2—Mg2_2—O2_2—C2_2 | −156.6 (3) | O1_3—C1_3—C2_3—O2_3 | 54.3 (4) |
O4_2—Mg2_2—O2_2—C2_2 | −173.3 (3) | C2_3—O2_3—C3_3—C4_3 | −177.1 (3) |
O1_2—Mg2_2—O2_2—C2_2 | 13.8 (3) | Mg3_3—O2_3—C3_3—C4_3 | 41.8 (4) |
O7_2—Mg2_2—O3_2—C5_2 | −67.7 (3) | C5_3—O3_3—C4_3—C3_3 | −179.0 (3) |
O6_2—Mg2_2—O3_2—C5_2 | 111.5 (3) | Mg3_3—O3_3—C4_3—C3_3 | 43.0 (4) |
O5_2—Mg2_2—O3_2—C5_2 | 28.6 (4) | O2_3—C3_3—C4_3—O3_3 | −52.4 (4) |
O2_2—Mg2_2—O3_2—C5_2 | −150.5 (3) | C4_3—O3_3—C5_3—C6_3 | 178.2 (3) |
O4_2—Mg2_2—O3_2—C5_2 | 19.3 (3) | Mg3_3—O3_3—C5_3—C6_3 | −43.6 (4) |
O1_2—Mg2_2—O3_2—C5_2 | −166.1 (3) | C7_3—O4_3—C6_3—C5_3 | −173.0 (3) |
O7_2—Mg2_2—O3_2—C4_2 | 66.6 (3) | Mg3_3—O4_3—C6_3—C5_3 | −42.3 (4) |
O6_2—Mg2_2—O3_2—C4_2 | −114.2 (3) | O3_3—C5_3—C6_3—O4_3 | 54.3 (4) |
O5_2—Mg2_2—O3_2—C4_2 | 162.9 (3) | C6_3—O4_3—C7_3—C8_3 | 179.0 (3) |
O2_2—Mg2_2—O3_2—C4_2 | −16.2 (2) | Mg3_3—O4_3—C7_3—C8_3 | 47.6 (4) |
O4_2—Mg2_2—O3_2—C4_2 | 153.6 (3) | C9_3—O5_3—C8_3—C7_3 | −151.5 (3) |
O1_2—Mg2_2—O3_2—C4_2 | −31.8 (3) | Mg3_3—O5_3—C8_3—C7_3 | 22.5 (4) |
O7_2—Mg2_2—O4_2—C7_2 | −119.4 (3) | O4_3—C7_3—C8_3—O5_3 | −43.8 (4) |
O6_2—Mg2_2—O4_2—C7_2 | 59.6 (3) | C8_3—O5_3—C9_3—C10_3 | −155.5 (3) |
O5_2—Mg2_2—O4_2—C7_2 | −29.1 (2) | Mg3_3—O5_3—C9_3—C10_3 | 30.4 (4) |
O2_2—Mg2_2—O4_2—C7_2 | 161.7 (3) | C1_3—O1_3—C10_3—C9_3 | 178.5 (3) |
O3_2—Mg2_2—O4_2—C7_2 | 145.2 (3) | Mg3_3—O1_3—C10_3—C9_3 | 48.6 (3) |
O1_2—Mg2_2—O4_2—C7_2 | −29.5 (3) | O5_3—C9_3—C10_3—O1_3 | −48.8 (4) |
O7_2—Mg2_2—O4_2—C6_2 | 108.7 (3) |
(C10H24O7Mg2+)·2(NO3−) | F(000) = 2568 |
Mr = 404.62 | Dx = 1.536 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
a = 14.497 (3) Å | Cell parameters from 23626 reflections |
b = 14.181 (3) Å | θ = 1.0–27.5° |
c = 25.700 (5) Å | µ = 0.17 mm−1 |
β = 96.46 (3)° | T = 90 K |
V = 5249.9 (18) Å3 | Block, colourless |
Z = 12 | 0.30 × 0.20 × 0.10 mm |
Nonius KappaCCD diffractometer | 12054 independent reflections |
Radiation source: fine-focus sealed tube | 5815 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.103 |
Detector resolution: 18 pixels mm-1 | θmax = 27.5°, θmin = 1.4° |
ω scans at fixed χ = 55° | h = −18→18 |
Absorption correction: multi-scan SCALEPACK (Otwinowski & Minor, 1997) | k = −18→18 |
Tmin = 0.950, Tmax = 0.983 | l = −33→33 |
46462 measured reflections |
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.045 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.106 | H 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 parameters | Δρmax = 0.24 e Å−3 |
18 restraints | Δρmin = −0.29 e Å−3 |
(C10H24O7Mg2+)·2(NO3−) | V = 5249.9 (18) Å3 |
Mr = 404.62 | Z = 12 |
Monoclinic, P21/c | Mo Kα radiation |
a = 14.497 (3) Å | µ = 0.17 mm−1 |
b = 14.181 (3) Å | T = 90 K |
c = 25.700 (5) Å | 0.30 × 0.20 × 0.10 mm |
β = 96.46 (3)° |
Nonius KappaCCD diffractometer | 12054 independent reflections |
Absorption correction: multi-scan SCALEPACK (Otwinowski & Minor, 1997) | 5815 reflections with I > 2σ(I) |
Tmin = 0.950, Tmax = 0.983 | Rint = 0.103 |
46462 measured reflections |
R[F2 > 2σ(F2)] = 0.045 | 18 restraints |
wR(F2) = 0.106 | H atoms treated by a mixture of independent and constrained refinement |
S = 0.94 | Δρmax = 0.24 e Å−3 |
12054 reflections | Δρmin = −0.29 e Å−3 |
740 parameters |
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. |
x | y | z | Uiso*/Ueq | ||
Mg1_1 | 0.25722 (4) | 0.50065 (5) | 0.00966 (3) | 0.01443 (19) | |
O1_1 | 0.37850 (9) | 0.53298 (10) | −0.03390 (5) | 0.0161 (4) | |
O2_1 | 0.34533 (9) | 0.59993 (10) | 0.05733 (5) | 0.0164 (4) | |
O3_1 | 0.20186 (9) | 0.51255 (10) | 0.08583 (5) | 0.0167 (4) | |
O4_1 | 0.11935 (9) | 0.42951 (10) | 0.00091 (5) | 0.0174 (4) | |
O5_1 | 0.23703 (9) | 0.43320 (10) | −0.06448 (5) | 0.0162 (4) | |
O6_1 | 0.32189 (11) | 0.38229 (11) | 0.03810 (6) | 0.0201 (4) | |
H6W1_1 | 0.3334 (16) | 0.3391 (14) | 0.0183 (7) | 0.030* | |
H6W2_1 | 0.3419 (15) | 0.3688 (15) | 0.0675 (6) | 0.030* | |
O7_1 | 0.19399 (11) | 0.61741 (11) | −0.02048 (6) | 0.0201 (4) | |
H7W1_1 | 0.1617 (14) | 0.6175 (15) | −0.0497 (6) | 0.030* | |
H7W2_1 | 0.1814 (15) | 0.6661 (13) | −0.0053 (7) | 0.030* | |
C1_1 | 0.42767 (15) | 0.61685 (16) | −0.01559 (8) | 0.0204 (6) | |
H1A_1 | 0.3923 | 0.6738 | −0.0280 | 0.024* | |
H1B_1 | 0.4894 | 0.6191 | −0.0285 | 0.024* | |
C2_1 | 0.43769 (14) | 0.61170 (16) | 0.04318 (8) | 0.0199 (6) | |
H2A_1 | 0.4773 | 0.5576 | 0.0557 | 0.024* | |
H2B_1 | 0.4659 | 0.6703 | 0.0586 | 0.024* | |
C3_1 | 0.33933 (14) | 0.59432 (15) | 0.11252 (8) | 0.0178 (5) | |
H3A_1 | 0.3684 | 0.6502 | 0.1308 | 0.021* | |
H3B_1 | 0.3706 | 0.5368 | 0.1275 | 0.021* | |
C4_1 | 0.23736 (14) | 0.59117 (15) | 0.11767 (8) | 0.0174 (5) | |
H4A_1 | 0.2265 | 0.5815 | 0.1547 | 0.021* | |
H4B_1 | 0.2069 | 0.6506 | 0.1049 | 0.021* | |
C5_1 | 0.10265 (14) | 0.50117 (16) | 0.08184 (8) | 0.0211 (6) | |
H5A_1 | 0.0710 | 0.5567 | 0.0646 | 0.025* | |
H5B_1 | 0.0819 | 0.4936 | 0.1170 | 0.025* | |
C6_1 | 0.08145 (15) | 0.41385 (16) | 0.04945 (8) | 0.0227 (6) | |
H6A_1 | 0.1104 | 0.3579 | 0.0676 | 0.027* | |
H6B_1 | 0.0136 | 0.4035 | 0.0431 | 0.027* | |
C7_1 | 0.11745 (15) | 0.34723 (15) | −0.03199 (8) | 0.0200 (6) | |
H7A_1 | 0.0531 | 0.3239 | −0.0402 | 0.024* | |
H7B_1 | 0.1558 | 0.2962 | −0.0144 | 0.024* | |
C8_1 | 0.15630 (14) | 0.37759 (16) | −0.08117 (8) | 0.0203 (6) | |
H8A_1 | 0.1733 | 0.3220 | −0.1013 | 0.024* | |
H8B_1 | 0.1101 | 0.4155 | −0.1035 | 0.024* | |
C9_1 | 0.30365 (14) | 0.44070 (15) | −0.10107 (8) | 0.0182 (6) | |
H9A_1 | 0.2725 | 0.4399 | −0.1374 | 0.022* | |
H9B_1 | 0.3482 | 0.3876 | −0.0967 | 0.022* | |
C10_1 | 0.35293 (14) | 0.53290 (15) | −0.08966 (7) | 0.0175 (5) | |
H10A_1 | 0.4087 | 0.5372 | −0.1085 | 0.021* | |
H10B_1 | 0.3114 | 0.5866 | −0.1003 | 0.021* | |
Mg2_2 | 0.24777 (5) | 0.49803 (5) | 0.32940 (3) | 0.01364 (17) | |
O1_2 | 0.12228 (9) | 0.47160 (10) | 0.37025 (5) | 0.0168 (4) | |
O2_2 | 0.15833 (9) | 0.40088 (10) | 0.28081 (5) | 0.0160 (4) | |
O3_2 | 0.30475 (9) | 0.48396 (10) | 0.25392 (5) | 0.0170 (4) | |
O4_2 | 0.38705 (9) | 0.56627 (10) | 0.33920 (5) | 0.0169 (4) | |
O5_2 | 0.26867 (9) | 0.56373 (10) | 0.40406 (5) | 0.0174 (4) | |
O6_2 | 0.18861 (11) | 0.61868 (11) | 0.30064 (6) | 0.0197 (4) | |
H6W1_2 | 0.1788 (15) | 0.6637 (14) | 0.3186 (7) | 0.030* | |
H6W2_2 | 0.1579 (14) | 0.6216 (15) | 0.2730 (6) | 0.030* | |
O7_2 | 0.30672 (11) | 0.37982 (11) | 0.36033 (6) | 0.0189 (4) | |
H7W1_2 | 0.3447 (13) | 0.3811 (14) | 0.3882 (7) | 0.028* | |
H7W2_2 | 0.3153 (15) | 0.3313 (13) | 0.3449 (7) | 0.028* | |
C1_2 | 0.07179 (15) | 0.38887 (16) | 0.35196 (8) | 0.0205 (6) | |
H1A_2 | 0.0091 | 0.3891 | 0.3638 | 0.025* | |
H1B_2 | 0.1049 | 0.3314 | 0.3656 | 0.025* | |
C2_2 | 0.06483 (14) | 0.39111 (16) | 0.29338 (8) | 0.0196 (6) | |
H2A_2 | 0.0367 | 0.3321 | 0.2784 | 0.024* | |
H2B_2 | 0.0263 | 0.4451 | 0.2794 | 0.024* | |
C3_2 | 0.16778 (14) | 0.40163 (16) | 0.22580 (8) | 0.0181 (5) | |
H3A_2 | 0.1362 | 0.4573 | 0.2087 | 0.022* | |
H3B_2 | 0.1405 | 0.3439 | 0.2088 | 0.022* | |
C4_2 | 0.26996 (14) | 0.40564 (15) | 0.22197 (8) | 0.0178 (5) | |
H4A_2 | 0.3003 | 0.3463 | 0.2350 | 0.021* | |
H4B_2 | 0.2820 | 0.4153 | 0.1852 | 0.021* | |
C5_2 | 0.40420 (14) | 0.49373 (16) | 0.25863 (8) | 0.0200 (6) | |
H5A_2 | 0.4260 | 0.5007 | 0.2237 | 0.024* | |
H5B_2 | 0.4346 | 0.4378 | 0.2761 | 0.024* | |
C6_2 | 0.42585 (15) | 0.58049 (16) | 0.29088 (8) | 0.0215 (6) | |
H6A_2 | 0.4938 | 0.5898 | 0.2975 | 0.026* | |
H6B_2 | 0.3980 | 0.6367 | 0.2725 | 0.026* | |
C7_2 | 0.38947 (15) | 0.64879 (15) | 0.37186 (8) | 0.0188 (5) | |
H7A_2 | 0.3523 | 0.7002 | 0.3538 | 0.023* | |
H7B_2 | 0.4541 | 0.6711 | 0.3804 | 0.023* | |
C8_2 | 0.34904 (14) | 0.61985 (16) | 0.42095 (8) | 0.0202 (6) | |
H8A_2 | 0.3947 | 0.5827 | 0.4441 | 0.024* | |
H8B_2 | 0.3313 | 0.6761 | 0.4404 | 0.024* | |
C9_2 | 0.19742 (15) | 0.56282 (15) | 0.43841 (8) | 0.0185 (6) | |
H9A_2 | 0.1565 | 0.6185 | 0.4321 | 0.022* | |
H9B_2 | 0.2249 | 0.5632 | 0.4755 | 0.022* | |
C10_2 | 0.14388 (15) | 0.47374 (15) | 0.42603 (8) | 0.0188 (5) | |
H10A_2 | 0.1816 | 0.4181 | 0.4382 | 0.023* | |
H10B_2 | 0.0863 | 0.4735 | 0.4434 | 0.023* | |
Mg3_3 | 0.24642 (5) | 0.50178 (5) | 0.66212 (3) | 0.01403 (17) | |
O1_3 | 0.12603 (9) | 0.46731 (10) | 0.70600 (5) | 0.0168 (4) | |
O2_3 | 0.16236 (9) | 0.39791 (10) | 0.61638 (5) | 0.0165 (4) | |
O3_3 | 0.29983 (9) | 0.49184 (10) | 0.58603 (5) | 0.0166 (4) | |
O4_3 | 0.37996 (9) | 0.58281 (10) | 0.66817 (5) | 0.0182 (4) | |
O5_3 | 0.26571 (9) | 0.56992 (10) | 0.73598 (5) | 0.0174 (4) | |
O6_3 | 0.17653 (11) | 0.61531 (11) | 0.63196 (6) | 0.0204 (4) | |
H6W1_3 | 0.1576 (15) | 0.6580 (14) | 0.6506 (7) | 0.031* | |
H6W2_3 | 0.1625 (15) | 0.6270 (15) | 0.6021 (6) | 0.031* | |
O7_3 | 0.31746 (11) | 0.39007 (11) | 0.69278 (6) | 0.0202 (4) | |
H7W1_3 | 0.3462 (14) | 0.3912 (15) | 0.7228 (6) | 0.030* | |
H7W2_3 | 0.3320 (15) | 0.3402 (13) | 0.6793 (8) | 0.030* | |
C1_3 | 0.07953 (15) | 0.38169 (16) | 0.68892 (8) | 0.0217 (6) | |
H1A_3 | 0.0176 | 0.3786 | 0.7016 | 0.026* | |
H1B_3 | 0.1162 | 0.3263 | 0.7024 | 0.026* | |
C2_3 | 0.07009 (14) | 0.38326 (16) | 0.63008 (8) | 0.0218 (6) | |
H2A_3 | 0.0446 | 0.3228 | 0.6156 | 0.026* | |
H2B_3 | 0.0285 | 0.4350 | 0.6163 | 0.026* | |
C3_3 | 0.16881 (14) | 0.39872 (16) | 0.56103 (8) | 0.0188 (5) | |
H3A_3 | 0.1331 | 0.4521 | 0.5441 | 0.023* | |
H3B_3 | 0.1445 | 0.3392 | 0.5447 | 0.023* | |
C4_3 | 0.27041 (14) | 0.40931 (15) | 0.55583 (8) | 0.0175 (5) | |
H4A_3 | 0.3052 | 0.3530 | 0.5697 | 0.021* | |
H4B_3 | 0.2806 | 0.4178 | 0.5187 | 0.021* | |
C5_3 | 0.39598 (14) | 0.51444 (16) | 0.58636 (8) | 0.0230 (6) | |
H5A_3 | 0.4115 | 0.5250 | 0.5503 | 0.028* | |
H5B_3 | 0.4353 | 0.4627 | 0.6024 | 0.028* | |
C6_3 | 0.41077 (15) | 0.60290 (16) | 0.61827 (8) | 0.0233 (6) | |
H6A_3 | 0.4773 | 0.6206 | 0.6225 | 0.028* | |
H6B_3 | 0.3745 | 0.6556 | 0.6009 | 0.028* | |
C7_3 | 0.37608 (15) | 0.66481 (15) | 0.70081 (8) | 0.0210 (6) | |
H7A_3 | 0.3325 | 0.7119 | 0.6835 | 0.025* | |
H7B_3 | 0.4382 | 0.6941 | 0.7077 | 0.025* | |
C8_3 | 0.34314 (14) | 0.63146 (16) | 0.75108 (8) | 0.0204 (6) | |
H8A_3 | 0.3932 | 0.5970 | 0.7726 | 0.024* | |
H8B_3 | 0.3236 | 0.6855 | 0.7716 | 0.024* | |
C9_3 | 0.19750 (14) | 0.56428 (15) | 0.77207 (8) | 0.0169 (5) | |
H9A_3 | 0.1523 | 0.6166 | 0.7661 | 0.020* | |
H9B_3 | 0.2274 | 0.5677 | 0.8086 | 0.020* | |
C10_3 | 0.15000 (14) | 0.47098 (15) | 0.76192 (7) | 0.0174 (5) | |
H10A_3 | 0.1921 | 0.4185 | 0.7739 | 0.021* | |
H10B_3 | 0.0936 | 0.4670 | 0.7803 | 0.021* | |
N1_4 | 0.10169 (13) | 0.68162 (13) | −0.14284 (7) | 0.0175 (5) | |
O8_4 | 0.09621 (10) | 0.60528 (11) | −0.11800 (5) | 0.0215 (4) | |
O9_4 | 0.17255 (11) | 0.73294 (11) | −0.13241 (6) | 0.0240 (4) | |
O10_4 | 0.03935 (10) | 0.70501 (11) | −0.17722 (6) | 0.0257 (4) | |
N2_5 | 0.07894 (13) | 0.68754 (13) | 0.18159 (7) | 0.0176 (5) | |
O8_5 | 0.06712 (10) | 0.61485 (11) | 0.20824 (6) | 0.0245 (4) | |
O9_5 | 0.14166 (10) | 0.74492 (11) | 0.19887 (5) | 0.0243 (4) | |
O10_5 | 0.03169 (10) | 0.70170 (10) | 0.13933 (6) | 0.0258 (4) | |
N3_6 | 0.08261 (13) | 0.68642 (14) | 0.51181 (7) | 0.0199 (5) | |
O8_6 | 0.05193 (12) | 0.61058 (12) | 0.52770 (6) | 0.0379 (5) | |
O9_6 | 0.15877 (11) | 0.71848 (11) | 0.53384 (6) | 0.0261 (4) | |
O10_6 | 0.04036 (10) | 0.72926 (11) | 0.47449 (6) | 0.0243 (4) | |
N4_7 | 0.42566 (13) | 0.31036 (13) | 0.15877 (7) | 0.0176 (5) | |
O8_7 | 0.45456 (12) | 0.38269 (11) | 0.13842 (6) | 0.0362 (5) | |
O9_7 | 0.35412 (10) | 0.27010 (11) | 0.13647 (6) | 0.0260 (4) | |
O10_7 | 0.46432 (10) | 0.27834 (11) | 0.20034 (6) | 0.0252 (4) | |
N5_8 | 0.40973 (12) | 0.31630 (13) | 0.48162 (7) | 0.0166 (5) | |
O8_8 | 0.41637 (10) | 0.38960 (11) | 0.45454 (6) | 0.0216 (4) | |
O9_8 | 0.34464 (10) | 0.25921 (11) | 0.46852 (6) | 0.0230 (4) | |
O10_8 | 0.46502 (10) | 0.30133 (10) | 0.52104 (6) | 0.0258 (4) | |
N6_9 | 0.39843 (13) | 0.32044 (13) | 0.81432 (7) | 0.0171 (5) | |
O8_9 | 0.41590 (10) | 0.39532 (11) | 0.79071 (6) | 0.0241 (4) | |
O9_9 | 0.31931 (10) | 0.28272 (10) | 0.80347 (5) | 0.0208 (4) | |
O10_9 | 0.45644 (10) | 0.28549 (11) | 0.84780 (6) | 0.0235 (4) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Mg1_1 | 0.0146 (4) | 0.0143 (5) | 0.0144 (4) | 0.0010 (4) | 0.0016 (3) | −0.0002 (3) |
O1_1 | 0.0152 (8) | 0.0169 (9) | 0.0163 (8) | −0.0027 (7) | 0.0021 (7) | −0.0004 (7) |
O2_1 | 0.0152 (8) | 0.0192 (9) | 0.0151 (8) | −0.0002 (7) | 0.0022 (7) | −0.0006 (7) |
O3_1 | 0.0127 (8) | 0.0193 (10) | 0.0185 (8) | −0.0007 (7) | 0.0040 (7) | −0.0030 (7) |
O4_1 | 0.0192 (9) | 0.0181 (9) | 0.0154 (8) | −0.0020 (7) | 0.0037 (7) | −0.0021 (7) |
O5_1 | 0.0135 (8) | 0.0178 (9) | 0.0178 (8) | −0.0041 (7) | 0.0038 (7) | −0.0016 (7) |
O6_1 | 0.0259 (10) | 0.0208 (11) | 0.0129 (9) | 0.0070 (8) | −0.0007 (8) | −0.0006 (7) |
O7_1 | 0.0234 (9) | 0.0187 (10) | 0.0175 (9) | 0.0049 (8) | −0.0002 (7) | −0.0003 (8) |
C1_1 | 0.0181 (13) | 0.0191 (15) | 0.0242 (13) | −0.0048 (11) | 0.0040 (11) | −0.0027 (11) |
C2_1 | 0.0134 (12) | 0.0217 (15) | 0.0249 (13) | −0.0010 (11) | 0.0030 (10) | −0.0052 (11) |
C3_1 | 0.0212 (13) | 0.0169 (14) | 0.0154 (12) | 0.0002 (11) | 0.0018 (10) | −0.0030 (10) |
C4_1 | 0.0238 (14) | 0.0146 (14) | 0.0140 (12) | 0.0011 (11) | 0.0032 (10) | −0.0019 (10) |
C5_1 | 0.0159 (13) | 0.0294 (16) | 0.0189 (12) | −0.0014 (11) | 0.0055 (10) | −0.0022 (11) |
C6_1 | 0.0217 (13) | 0.0282 (16) | 0.0199 (13) | −0.0064 (11) | 0.0094 (11) | −0.0010 (11) |
C7_1 | 0.0214 (13) | 0.0183 (14) | 0.0211 (13) | −0.0048 (11) | 0.0058 (11) | −0.0041 (11) |
C8_1 | 0.0190 (13) | 0.0172 (14) | 0.0242 (13) | −0.0047 (11) | 0.0003 (11) | −0.0040 (11) |
C9_1 | 0.0148 (13) | 0.0241 (15) | 0.0164 (12) | 0.0015 (11) | 0.0041 (10) | 0.0029 (11) |
C10_1 | 0.0177 (13) | 0.0210 (15) | 0.0140 (12) | −0.0010 (11) | 0.0029 (10) | 0.0012 (10) |
Mg2_2 | 0.0131 (4) | 0.0134 (4) | 0.0146 (4) | 0.0000 (3) | 0.0026 (3) | −0.0010 (3) |
O1_2 | 0.0178 (9) | 0.0164 (9) | 0.0162 (8) | −0.0027 (7) | 0.0023 (7) | 0.0001 (7) |
O2_2 | 0.0141 (8) | 0.0202 (9) | 0.0139 (8) | −0.0016 (7) | 0.0020 (7) | −0.0027 (7) |
O3_2 | 0.0153 (8) | 0.0164 (9) | 0.0194 (8) | −0.0019 (7) | 0.0026 (7) | −0.0047 (7) |
O4_2 | 0.0172 (8) | 0.0183 (9) | 0.0159 (8) | −0.0023 (7) | 0.0042 (7) | −0.0023 (7) |
O5_2 | 0.0152 (8) | 0.0198 (9) | 0.0177 (8) | −0.0049 (7) | 0.0042 (7) | −0.0050 (7) |
O6_2 | 0.0262 (10) | 0.0160 (10) | 0.0162 (9) | 0.0042 (8) | −0.0005 (8) | −0.0020 (7) |
O7_2 | 0.0216 (9) | 0.0173 (10) | 0.0168 (9) | 0.0040 (8) | −0.0028 (7) | −0.0022 (7) |
C1_2 | 0.0143 (12) | 0.0212 (14) | 0.0263 (14) | −0.0052 (11) | 0.0039 (11) | −0.0004 (11) |
C2_2 | 0.0128 (12) | 0.0221 (15) | 0.0245 (13) | −0.0062 (11) | 0.0042 (10) | −0.0035 (11) |
C3_2 | 0.0212 (13) | 0.0188 (14) | 0.0139 (12) | −0.0013 (11) | 0.0001 (10) | −0.0023 (10) |
C4_2 | 0.0191 (13) | 0.0185 (14) | 0.0161 (12) | 0.0035 (11) | 0.0028 (10) | −0.0043 (10) |
C5_2 | 0.0126 (12) | 0.0277 (15) | 0.0206 (13) | −0.0011 (11) | 0.0055 (10) | −0.0004 (11) |
C6_2 | 0.0180 (13) | 0.0271 (15) | 0.0201 (13) | −0.0067 (11) | 0.0053 (11) | −0.0005 (11) |
C7_2 | 0.0202 (13) | 0.0160 (14) | 0.0201 (13) | −0.0017 (11) | 0.0023 (11) | −0.0037 (10) |
C8_2 | 0.0191 (13) | 0.0207 (14) | 0.0201 (13) | −0.0064 (11) | −0.0002 (10) | −0.0045 (11) |
C9_2 | 0.0194 (13) | 0.0236 (15) | 0.0136 (12) | 0.0013 (11) | 0.0067 (10) | 0.0000 (10) |
C10_2 | 0.0197 (13) | 0.0240 (15) | 0.0129 (12) | −0.0034 (11) | 0.0030 (10) | 0.0001 (10) |
Mg3_3 | 0.0137 (4) | 0.0139 (4) | 0.0147 (4) | −0.0002 (3) | 0.0024 (3) | −0.0006 (3) |
O1_3 | 0.0161 (8) | 0.0180 (9) | 0.0161 (8) | −0.0019 (7) | 0.0017 (7) | −0.0021 (7) |
O2_3 | 0.0144 (8) | 0.0201 (9) | 0.0156 (8) | −0.0014 (7) | 0.0038 (7) | −0.0022 (7) |
O3_3 | 0.0154 (8) | 0.0174 (9) | 0.0171 (8) | −0.0010 (7) | 0.0023 (7) | −0.0039 (7) |
O4_3 | 0.0183 (8) | 0.0214 (9) | 0.0155 (8) | −0.0045 (7) | 0.0043 (7) | −0.0004 (7) |
O5_3 | 0.0149 (8) | 0.0208 (10) | 0.0169 (8) | −0.0055 (7) | 0.0039 (7) | −0.0037 (7) |
O6_3 | 0.0246 (9) | 0.0217 (11) | 0.0145 (9) | 0.0080 (8) | 0.0006 (8) | −0.0011 (8) |
O7_3 | 0.0237 (10) | 0.0193 (10) | 0.0172 (9) | 0.0059 (8) | 0.0009 (7) | −0.0003 (8) |
C1_3 | 0.0209 (13) | 0.0179 (15) | 0.0273 (14) | −0.0061 (11) | 0.0073 (11) | −0.0052 (11) |
C2_3 | 0.0135 (12) | 0.0263 (15) | 0.0260 (14) | −0.0082 (11) | 0.0043 (10) | −0.0078 (12) |
C3_3 | 0.0224 (13) | 0.0211 (14) | 0.0125 (12) | 0.0002 (11) | 0.0003 (10) | −0.0045 (10) |
C4_3 | 0.0217 (13) | 0.0168 (14) | 0.0138 (12) | 0.0039 (11) | 0.0020 (10) | −0.0024 (10) |
C5_3 | 0.0186 (13) | 0.0326 (16) | 0.0188 (13) | −0.0052 (12) | 0.0062 (10) | 0.0001 (11) |
C6_3 | 0.0214 (13) | 0.0298 (16) | 0.0199 (13) | −0.0103 (12) | 0.0075 (11) | 0.0003 (11) |
C7_3 | 0.0213 (13) | 0.0208 (15) | 0.0214 (13) | −0.0041 (11) | 0.0042 (11) | −0.0042 (11) |
C8_3 | 0.0193 (13) | 0.0230 (15) | 0.0184 (13) | −0.0089 (11) | −0.0001 (10) | −0.0043 (11) |
C9_3 | 0.0177 (13) | 0.0200 (14) | 0.0132 (12) | 0.0036 (11) | 0.0024 (10) | 0.0003 (10) |
C10_3 | 0.0194 (13) | 0.0217 (14) | 0.0110 (11) | 0.0010 (11) | 0.0016 (10) | −0.0004 (10) |
N1_4 | 0.0196 (11) | 0.0175 (12) | 0.0155 (11) | 0.0037 (10) | 0.0029 (9) | −0.0004 (9) |
O8_4 | 0.0274 (9) | 0.0167 (10) | 0.0206 (9) | −0.0036 (8) | 0.0032 (7) | 0.0044 (8) |
O9_4 | 0.0267 (9) | 0.0221 (10) | 0.0223 (9) | −0.0115 (8) | −0.0018 (7) | 0.0022 (8) |
O10_4 | 0.0198 (9) | 0.0311 (11) | 0.0243 (9) | 0.0081 (8) | −0.0063 (8) | 0.0029 (8) |
N2_5 | 0.0182 (11) | 0.0158 (12) | 0.0194 (11) | 0.0031 (9) | 0.0044 (9) | −0.0015 (9) |
O8_5 | 0.0283 (10) | 0.0179 (10) | 0.0282 (9) | −0.0013 (8) | 0.0072 (8) | 0.0055 (8) |
O9_5 | 0.0269 (10) | 0.0230 (10) | 0.0215 (9) | −0.0105 (8) | −0.0032 (7) | −0.0016 (7) |
O10_5 | 0.0263 (10) | 0.0256 (10) | 0.0230 (9) | 0.0033 (8) | −0.0084 (8) | −0.0006 (8) |
N3_6 | 0.0241 (12) | 0.0183 (13) | 0.0183 (11) | 0.0022 (10) | 0.0071 (10) | −0.0031 (9) |
O8_6 | 0.0431 (12) | 0.0219 (11) | 0.0521 (12) | −0.0023 (9) | 0.0212 (10) | 0.0119 (9) |
O9_6 | 0.0256 (9) | 0.0275 (11) | 0.0232 (9) | −0.0020 (8) | −0.0069 (8) | −0.0032 (8) |
O10_6 | 0.0236 (9) | 0.0269 (10) | 0.0213 (9) | 0.0054 (8) | −0.0025 (7) | 0.0018 (8) |
N4_7 | 0.0176 (11) | 0.0173 (12) | 0.0187 (11) | 0.0015 (9) | 0.0057 (9) | −0.0026 (9) |
O8_7 | 0.0480 (12) | 0.0196 (11) | 0.0455 (11) | −0.0028 (9) | 0.0242 (9) | 0.0115 (9) |
O9_7 | 0.0233 (9) | 0.0320 (11) | 0.0207 (9) | −0.0022 (8) | −0.0053 (8) | −0.0068 (8) |
O10_7 | 0.0230 (9) | 0.0289 (11) | 0.0218 (9) | 0.0041 (8) | −0.0061 (7) | 0.0023 (8) |
N5_8 | 0.0161 (11) | 0.0163 (12) | 0.0179 (11) | 0.0000 (9) | 0.0045 (9) | −0.0024 (9) |
O8_8 | 0.0267 (9) | 0.0166 (10) | 0.0215 (9) | −0.0064 (8) | 0.0034 (7) | 0.0057 (8) |
O9_8 | 0.0277 (9) | 0.0176 (10) | 0.0225 (9) | −0.0108 (8) | −0.0021 (8) | 0.0014 (7) |
O10_8 | 0.0248 (9) | 0.0261 (10) | 0.0240 (9) | 0.0041 (8) | −0.0085 (8) | 0.0019 (8) |
N6_9 | 0.0211 (11) | 0.0155 (12) | 0.0154 (10) | −0.0015 (10) | 0.0052 (9) | −0.0033 (9) |
O8_9 | 0.0286 (10) | 0.0199 (10) | 0.0240 (9) | −0.0078 (8) | 0.0038 (8) | 0.0048 (8) |
O9_9 | 0.0183 (9) | 0.0192 (10) | 0.0239 (9) | −0.0045 (7) | −0.0014 (7) | 0.0006 (7) |
O10_9 | 0.0211 (9) | 0.0271 (10) | 0.0205 (9) | 0.0066 (8) | −0.0049 (7) | 0.0018 (8) |
Mg1_1—O7_1 | 2.0055 (17) | C5_2—H5A_2 | 0.9900 |
Mg1_1—O6_1 | 2.0190 (17) | C5_2—H5B_2 | 0.9900 |
Mg1_1—O5_1 | 2.1227 (15) | C6_2—H6A_2 | 0.9900 |
Mg1_1—O2_1 | 2.1821 (16) | C6_2—H6B_2 | 0.9900 |
Mg1_1—O3_1 | 2.2040 (16) | C7_2—C8_2 | 1.507 (3) |
Mg1_1—O4_1 | 2.2275 (16) | C7_2—H7A_2 | 0.9900 |
Mg1_1—O1_1 | 2.2356 (16) | C7_2—H7B_2 | 0.9900 |
O1_1—C1_1 | 1.438 (2) | C8_2—H8A_2 | 0.9900 |
O1_1—C10_1 | 1.439 (2) | C8_2—H8B_2 | 0.9900 |
O2_1—C3_1 | 1.433 (2) | C9_2—C10_2 | 1.498 (3) |
O2_1—C2_1 | 1.436 (2) | C9_2—H9A_2 | 0.9900 |
O3_1—C5_1 | 1.439 (2) | C9_2—H9B_2 | 0.9900 |
O3_1—C4_1 | 1.443 (2) | C10_2—H10A_2 | 0.9900 |
O4_1—C6_1 | 1.436 (2) | C10_2—H10B_2 | 0.9900 |
O4_1—C7_1 | 1.439 (2) | Mg3_3—O7_3 | 2.0021 (17) |
O5_1—C9_1 | 1.426 (2) | Mg3_3—O6_3 | 2.0105 (17) |
O5_1—C8_1 | 1.436 (2) | Mg3_3—O5_3 | 2.1203 (15) |
O6_1—H6W1_1 | 0.826 (15) | Mg3_3—O2_3 | 2.1712 (16) |
O6_1—H6W2_1 | 0.800 (15) | Mg3_3—O3_3 | 2.1874 (16) |
O7_1—H7W1_1 | 0.839 (15) | Mg3_3—O1_3 | 2.2359 (17) |
O7_1—H7W2_1 | 0.823 (15) | Mg3_3—O4_3 | 2.2417 (16) |
C1_1—C2_1 | 1.503 (3) | O1_3—C1_3 | 1.433 (2) |
C1_1—H1A_1 | 0.9900 | O1_3—C10_3 | 1.441 (2) |
C1_1—H1B_1 | 0.9900 | O2_3—C3_3 | 1.436 (2) |
C2_1—H2A_1 | 0.9900 | O2_3—C2_3 | 1.436 (2) |
C2_1—H2B_1 | 0.9900 | O3_3—C5_3 | 1.429 (2) |
C3_1—C4_1 | 1.500 (3) | O3_3—C4_3 | 1.442 (2) |
C3_1—H3A_1 | 0.9900 | O4_3—C6_3 | 1.433 (2) |
C3_1—H3B_1 | 0.9900 | O4_3—C7_3 | 1.439 (2) |
C4_1—H4A_1 | 0.9900 | O5_3—C9_3 | 1.432 (2) |
C4_1—H4B_1 | 0.9900 | O5_3—C8_3 | 1.440 (2) |
C5_1—C6_1 | 1.504 (3) | O6_3—H6W1_3 | 0.836 (15) |
C5_1—H5A_1 | 0.9900 | O6_3—H6W2_3 | 0.788 (15) |
C5_1—H5B_1 | 0.9900 | O7_3—H7W1_3 | 0.835 (15) |
C6_1—H6A_1 | 0.9900 | O7_3—H7W2_3 | 0.825 (15) |
C6_1—H6B_1 | 0.9900 | C1_3—C2_3 | 1.503 (3) |
C7_1—C8_1 | 1.503 (3) | C1_3—H1A_3 | 0.9900 |
C7_1—H7A_1 | 0.9900 | C1_3—H1B_3 | 0.9900 |
C7_1—H7B_1 | 0.9900 | C2_3—H2A_3 | 0.9900 |
C8_1—H8A_1 | 0.9900 | C2_3—H2B_3 | 0.9900 |
C8_1—H8B_1 | 0.9900 | C3_3—C4_3 | 1.501 (3) |
C9_1—C10_1 | 1.503 (3) | C3_3—H3A_3 | 0.9900 |
C9_1—H9A_1 | 0.9900 | C3_3—H3B_3 | 0.9900 |
C9_1—H9B_1 | 0.9900 | C4_3—H4A_3 | 0.9900 |
C10_1—H10A_1 | 0.9900 | C4_3—H4B_3 | 0.9900 |
C10_1—H10B_1 | 0.9900 | C5_3—C6_3 | 1.501 (3) |
Mg2_2—O7_2 | 2.0048 (17) | C5_3—H5A_3 | 0.9900 |
Mg2_2—O6_2 | 2.0165 (17) | C5_3—H5B_3 | 0.9900 |
Mg2_2—O5_2 | 2.1238 (15) | C6_3—H6A_3 | 0.9900 |
Mg2_2—O2_2 | 2.1850 (16) | C6_3—H6B_3 | 0.9900 |
Mg2_2—O3_2 | 2.2014 (16) | C7_3—C8_3 | 1.503 (3) |
Mg2_2—O4_2 | 2.2277 (16) | C7_3—H7A_3 | 0.9900 |
Mg2_2—O1_2 | 2.2320 (16) | C7_3—H7B_3 | 0.9900 |
O1_2—C10_2 | 1.433 (2) | C8_3—H8A_3 | 0.9900 |
O1_2—C1_2 | 1.434 (2) | C8_3—H8B_3 | 0.9900 |
O2_2—C2_2 | 1.435 (2) | C9_3—C10_3 | 1.501 (3) |
O2_2—C3_2 | 1.436 (2) | C9_3—H9A_3 | 0.9900 |
O3_2—C4_2 | 1.438 (2) | C9_3—H9B_3 | 0.9900 |
O3_2—C5_2 | 1.440 (2) | C10_3—H10A_3 | 0.9900 |
O4_2—C6_2 | 1.434 (2) | C10_3—H10B_3 | 0.9900 |
O4_2—C7_2 | 1.438 (2) | N1_4—O10_4 | 1.236 (2) |
O5_2—C9_2 | 1.432 (2) | N1_4—O9_4 | 1.263 (2) |
O5_2—C8_2 | 1.437 (2) | N1_4—O8_4 | 1.264 (2) |
O6_2—H6W1_2 | 0.810 (15) | N2_5—O10_5 | 1.234 (2) |
O6_2—H6W2_2 | 0.796 (15) | N2_5—O8_5 | 1.260 (2) |
O7_2—H7W1_2 | 0.854 (15) | N2_5—O9_5 | 1.263 (2) |
O7_2—H7W2_2 | 0.811 (15) | N3_6—O10_6 | 1.238 (2) |
C1_2—C2_2 | 1.498 (3) | N3_6—O8_6 | 1.250 (2) |
C1_2—H1A_2 | 0.9900 | N3_6—O9_6 | 1.267 (2) |
C1_2—H1B_2 | 0.9900 | N4_7—O10_7 | 1.236 (2) |
C2_2—H2A_2 | 0.9900 | N4_7—O8_7 | 1.245 (2) |
C2_2—H2B_2 | 0.9900 | N4_7—O9_7 | 1.263 (2) |
C3_2—C4_2 | 1.497 (3) | N5_8—O10_8 | 1.237 (2) |
C3_2—H3A_2 | 0.9900 | N5_8—O9_8 | 1.260 (2) |
C3_2—H3B_2 | 0.9900 | N5_8—O8_8 | 1.261 (2) |
C4_2—H4A_2 | 0.9900 | N6_9—O10_9 | 1.237 (2) |
C4_2—H4B_2 | 0.9900 | N6_9—O8_9 | 1.263 (2) |
C5_2—C6_2 | 1.497 (3) | N6_9—O9_9 | 1.268 (2) |
O7_1—Mg1_1—O6_1 | 178.47 (7) | O3_2—C4_2—C3_2 | 106.13 (17) |
O7_1—Mg1_1—O5_1 | 90.83 (6) | O3_2—C4_2—H4A_2 | 110.5 |
O6_1—Mg1_1—O5_1 | 87.81 (6) | C3_2—C4_2—H4A_2 | 110.5 |
O7_1—Mg1_1—O2_1 | 84.11 (7) | O3_2—C4_2—H4B_2 | 110.5 |
O6_1—Mg1_1—O2_1 | 96.58 (7) | C3_2—C4_2—H4B_2 | 110.5 |
O5_1—Mg1_1—O2_1 | 143.85 (6) | H4A_2—C4_2—H4B_2 | 108.7 |
O7_1—Mg1_1—O3_1 | 94.79 (6) | O3_2—C5_2—C6_2 | 105.75 (17) |
O6_1—Mg1_1—O3_1 | 86.72 (6) | O3_2—C5_2—H5A_2 | 110.6 |
O5_1—Mg1_1—O3_1 | 143.56 (6) | C6_2—C5_2—H5A_2 | 110.6 |
O2_1—Mg1_1—O3_1 | 72.59 (6) | O3_2—C5_2—H5B_2 | 110.6 |
O7_1—Mg1_1—O4_1 | 88.22 (7) | C6_2—C5_2—H5B_2 | 110.6 |
O6_1—Mg1_1—O4_1 | 92.00 (7) | H5A_2—C5_2—H5B_2 | 108.7 |
O5_1—Mg1_1—O4_1 | 70.96 (6) | O4_2—C6_2—C5_2 | 106.60 (17) |
O2_1—Mg1_1—O4_1 | 144.17 (6) | O4_2—C6_2—H6A_2 | 110.4 |
O3_1—Mg1_1—O4_1 | 73.27 (6) | C5_2—C6_2—H6A_2 | 110.4 |
O7_1—Mg1_1—O1_1 | 89.33 (7) | O4_2—C6_2—H6B_2 | 110.4 |
O6_1—Mg1_1—O1_1 | 89.57 (6) | C5_2—C6_2—H6B_2 | 110.4 |
O5_1—Mg1_1—O1_1 | 71.31 (6) | H6A_2—C6_2—H6B_2 | 108.6 |
O2_1—Mg1_1—O1_1 | 72.85 (6) | O4_2—C7_2—C8_2 | 106.30 (17) |
O3_1—Mg1_1—O1_1 | 144.55 (6) | O4_2—C7_2—H7A_2 | 110.5 |
O4_1—Mg1_1—O1_1 | 142.15 (6) | C8_2—C7_2—H7A_2 | 110.5 |
C1_1—O1_1—C10_1 | 112.89 (15) | O4_2—C7_2—H7B_2 | 110.5 |
C1_1—O1_1—Mg1_1 | 113.23 (12) | C8_2—C7_2—H7B_2 | 110.5 |
C10_1—O1_1—Mg1_1 | 111.69 (12) | H7A_2—C7_2—H7B_2 | 108.7 |
C3_1—O2_1—C2_1 | 114.78 (15) | O5_2—C8_2—C7_2 | 106.05 (16) |
C3_1—O2_1—Mg1_1 | 115.02 (12) | O5_2—C8_2—H8A_2 | 110.5 |
C2_1—O2_1—Mg1_1 | 115.88 (12) | C7_2—C8_2—H8A_2 | 110.5 |
C5_1—O3_1—C4_1 | 114.62 (15) | O5_2—C8_2—H8B_2 | 110.5 |
C5_1—O3_1—Mg1_1 | 112.90 (11) | C7_2—C8_2—H8B_2 | 110.5 |
C4_1—O3_1—Mg1_1 | 114.87 (12) | H8A_2—C8_2—H8B_2 | 108.7 |
C6_1—O4_1—C7_1 | 113.65 (16) | O5_2—C9_2—C10_2 | 105.60 (17) |
C6_1—O4_1—Mg1_1 | 114.14 (12) | O5_2—C9_2—H9A_2 | 110.6 |
C7_1—O4_1—Mg1_1 | 112.59 (12) | C10_2—C9_2—H9A_2 | 110.6 |
C9_1—O5_1—C8_1 | 115.69 (15) | O5_2—C9_2—H9B_2 | 110.6 |
C9_1—O5_1—Mg1_1 | 121.55 (12) | C10_2—C9_2—H9B_2 | 110.6 |
C8_1—O5_1—Mg1_1 | 122.75 (12) | H9A_2—C9_2—H9B_2 | 108.8 |
Mg1_1—O6_1—H6W1_1 | 120.7 (15) | O1_2—C10_2—C9_2 | 106.26 (17) |
Mg1_1—O6_1—H6W2_1 | 130.1 (15) | O1_2—C10_2—H10A_2 | 110.5 |
H6W1_1—O6_1—H6W2_1 | 109.2 (19) | C9_2—C10_2—H10A_2 | 110.5 |
Mg1_1—O7_1—H7W1_1 | 122.1 (15) | O1_2—C10_2—H10B_2 | 110.5 |
Mg1_1—O7_1—H7W2_1 | 128.7 (15) | C9_2—C10_2—H10B_2 | 110.5 |
H7W1_1—O7_1—H7W2_1 | 107.0 (18) | H10A_2—C10_2—H10B_2 | 108.7 |
O1_1—C1_1—C2_1 | 106.08 (18) | O7_3—Mg3_3—O6_3 | 179.10 (8) |
O1_1—C1_1—H1A_1 | 110.5 | O7_3—Mg3_3—O5_3 | 89.89 (7) |
C2_1—C1_1—H1A_1 | 110.5 | O6_3—Mg3_3—O5_3 | 89.44 (7) |
O1_1—C1_1—H1B_1 | 110.5 | O7_3—Mg3_3—O2_3 | 84.77 (7) |
C2_1—C1_1—H1B_1 | 110.5 | O6_3—Mg3_3—O2_3 | 96.13 (7) |
H1A_1—C1_1—H1B_1 | 108.7 | O5_3—Mg3_3—O2_3 | 143.45 (7) |
O2_1—C2_1—C1_1 | 105.82 (16) | O7_3—Mg3_3—O3_3 | 94.74 (7) |
O2_1—C2_1—H2A_1 | 110.6 | O6_3—Mg3_3—O3_3 | 85.45 (6) |
C1_1—C2_1—H2A_1 | 110.6 | O5_3—Mg3_3—O3_3 | 143.65 (7) |
O2_1—C2_1—H2B_1 | 110.6 | O2_3—Mg3_3—O3_3 | 72.89 (6) |
C1_1—C2_1—H2B_1 | 110.6 | O7_3—Mg3_3—O1_3 | 91.41 (7) |
H2A_1—C2_1—H2B_1 | 108.7 | O6_3—Mg3_3—O1_3 | 88.94 (7) |
O2_1—C3_1—C4_1 | 105.02 (16) | O5_3—Mg3_3—O1_3 | 71.33 (6) |
O2_1—C3_1—H3A_1 | 110.7 | O2_3—Mg3_3—O1_3 | 72.69 (6) |
C4_1—C3_1—H3A_1 | 110.7 | O3_3—Mg3_3—O1_3 | 144.27 (6) |
O2_1—C3_1—H3B_1 | 110.7 | O7_3—Mg3_3—O4_3 | 88.64 (7) |
C4_1—C3_1—H3B_1 | 110.7 | O6_3—Mg3_3—O4_3 | 90.58 (7) |
H3A_1—C3_1—H3B_1 | 108.8 | O5_3—Mg3_3—O4_3 | 71.24 (6) |
O3_1—C4_1—C3_1 | 105.38 (17) | O2_3—Mg3_3—O4_3 | 144.39 (6) |
O3_1—C4_1—H4A_1 | 110.7 | O3_3—Mg3_3—O4_3 | 72.85 (6) |
C3_1—C4_1—H4A_1 | 110.7 | O1_3—Mg3_3—O4_3 | 142.58 (6) |
O3_1—C4_1—H4B_1 | 110.7 | C1_3—O1_3—C10_3 | 112.85 (16) |
C3_1—C4_1—H4B_1 | 110.7 | C1_3—O1_3—Mg3_3 | 113.43 (12) |
H4A_1—C4_1—H4B_1 | 108.8 | C10_3—O1_3—Mg3_3 | 112.38 (12) |
O3_1—C5_1—C6_1 | 105.77 (17) | C3_3—O2_3—C2_3 | 114.22 (15) |
O3_1—C5_1—H5A_1 | 110.6 | C3_3—O2_3—Mg3_3 | 115.84 (12) |
C6_1—C5_1—H5A_1 | 110.6 | C2_3—O2_3—Mg3_3 | 116.54 (12) |
O3_1—C5_1—H5B_1 | 110.6 | C5_3—O3_3—C4_3 | 114.48 (16) |
C6_1—C5_1—H5B_1 | 110.6 | C5_3—O3_3—Mg3_3 | 115.04 (12) |
H5A_1—C5_1—H5B_1 | 108.7 | C4_3—O3_3—Mg3_3 | 114.86 (12) |
O4_1—C6_1—C5_1 | 106.21 (17) | C6_3—O4_3—C7_3 | 113.44 (16) |
O4_1—C6_1—H6A_1 | 110.5 | C6_3—O4_3—Mg3_3 | 113.18 (12) |
C5_1—C6_1—H6A_1 | 110.5 | C7_3—O4_3—Mg3_3 | 111.38 (12) |
O4_1—C6_1—H6B_1 | 110.5 | C9_3—O5_3—C8_3 | 115.68 (15) |
C5_1—C6_1—H6B_1 | 110.5 | C9_3—O5_3—Mg3_3 | 121.55 (12) |
H6A_1—C6_1—H6B_1 | 108.7 | C8_3—O5_3—Mg3_3 | 122.53 (13) |
O4_1—C7_1—C8_1 | 106.11 (17) | Mg3_3—O6_3—H6W1_3 | 122.8 (14) |
O4_1—C7_1—H7A_1 | 110.5 | Mg3_3—O6_3—H6W2_3 | 127.4 (16) |
C8_1—C7_1—H7A_1 | 110.5 | H6W1_3—O6_3—H6W2_3 | 109.8 (19) |
O4_1—C7_1—H7B_1 | 110.5 | Mg3_3—O7_3—H7W1_3 | 122.0 (15) |
C8_1—C7_1—H7B_1 | 110.5 | Mg3_3—O7_3—H7W2_3 | 131.1 (15) |
H7A_1—C7_1—H7B_1 | 108.7 | H7W1_3—O7_3—H7W2_3 | 106.2 (18) |
O5_1—C8_1—C7_1 | 106.01 (17) | O1_3—C1_3—C2_3 | 106.37 (18) |
O5_1—C8_1—H8A_1 | 110.5 | O1_3—C1_3—H1A_3 | 110.5 |
C7_1—C8_1—H8A_1 | 110.5 | C2_3—C1_3—H1A_3 | 110.5 |
O5_1—C8_1—H8B_1 | 110.5 | O1_3—C1_3—H1B_3 | 110.5 |
C7_1—C8_1—H8B_1 | 110.5 | C2_3—C1_3—H1B_3 | 110.5 |
H8A_1—C8_1—H8B_1 | 108.7 | H1A_3—C1_3—H1B_3 | 108.6 |
O5_1—C9_1—C10_1 | 106.17 (17) | O2_3—C2_3—C1_3 | 105.48 (16) |
O5_1—C9_1—H9A_1 | 110.5 | O2_3—C2_3—H2A_3 | 110.6 |
C10_1—C9_1—H9A_1 | 110.5 | C1_3—C2_3—H2A_3 | 110.6 |
O5_1—C9_1—H9B_1 | 110.5 | O2_3—C2_3—H2B_3 | 110.6 |
C10_1—C9_1—H9B_1 | 110.5 | C1_3—C2_3—H2B_3 | 110.6 |
H9A_1—C9_1—H9B_1 | 108.7 | H2A_3—C2_3—H2B_3 | 108.8 |
O1_1—C10_1—C9_1 | 104.98 (17) | O2_3—C3_3—C4_3 | 105.24 (16) |
O1_1—C10_1—H10A_1 | 110.8 | O2_3—C3_3—H3A_3 | 110.7 |
C9_1—C10_1—H10A_1 | 110.8 | C4_3—C3_3—H3A_3 | 110.7 |
O1_1—C10_1—H10B_1 | 110.8 | O2_3—C3_3—H3B_3 | 110.7 |
C9_1—C10_1—H10B_1 | 110.8 | C4_3—C3_3—H3B_3 | 110.7 |
H10A_1—C10_1—H10B_1 | 108.8 | H3A_3—C3_3—H3B_3 | 108.8 |
O7_2—Mg2_2—O6_2 | 178.15 (7) | O3_3—C4_3—C3_3 | 105.48 (17) |
O7_2—Mg2_2—O5_2 | 89.85 (6) | O3_3—C4_3—H4A_3 | 110.6 |
O6_2—Mg2_2—O5_2 | 88.31 (7) | C3_3—C4_3—H4A_3 | 110.6 |
O7_2—Mg2_2—O2_2 | 84.17 (7) | O3_3—C4_3—H4B_3 | 110.6 |
O6_2—Mg2_2—O2_2 | 97.18 (6) | C3_3—C4_3—H4B_3 | 110.6 |
O5_2—Mg2_2—O2_2 | 143.92 (7) | H4A_3—C4_3—H4B_3 | 108.8 |
O7_2—Mg2_2—O3_2 | 95.06 (7) | O3_3—C5_3—C6_3 | 105.66 (18) |
O6_2—Mg2_2—O3_2 | 86.57 (6) | O3_3—C5_3—H5A_3 | 110.6 |
O5_2—Mg2_2—O3_2 | 143.74 (6) | C6_3—C5_3—H5A_3 | 110.6 |
O2_2—Mg2_2—O3_2 | 72.33 (6) | O3_3—C5_3—H5B_3 | 110.6 |
O7_2—Mg2_2—O4_2 | 88.73 (7) | C6_3—C5_3—H5B_3 | 110.6 |
O6_2—Mg2_2—O4_2 | 90.89 (7) | H5A_3—C5_3—H5B_3 | 108.7 |
O5_2—Mg2_2—O4_2 | 70.84 (6) | O4_3—C6_3—C5_3 | 106.44 (18) |
O2_2—Mg2_2—O4_2 | 144.15 (6) | O4_3—C6_3—H6A_3 | 110.4 |
O3_2—Mg2_2—O4_2 | 73.37 (6) | C5_3—C6_3—H6A_3 | 110.4 |
O7_2—Mg2_2—O1_2 | 90.39 (7) | O4_3—C6_3—H6B_3 | 110.4 |
O6_2—Mg2_2—O1_2 | 88.82 (7) | C5_3—C6_3—H6B_3 | 110.4 |
O5_2—Mg2_2—O1_2 | 71.92 (6) | H6A_3—C6_3—H6B_3 | 108.6 |
O2_2—Mg2_2—O1_2 | 72.57 (6) | O4_3—C7_3—C8_3 | 106.50 (17) |
O3_2—Mg2_2—O1_2 | 143.69 (6) | O4_3—C7_3—H7A_3 | 110.4 |
O4_2—Mg2_2—O1_2 | 142.76 (6) | C8_3—C7_3—H7A_3 | 110.4 |
C10_2—O1_2—C1_2 | 113.03 (16) | O4_3—C7_3—H7B_3 | 110.4 |
C10_2—O1_2—Mg2_2 | 111.67 (12) | C8_3—C7_3—H7B_3 | 110.4 |
C1_2—O1_2—Mg2_2 | 113.34 (12) | H7A_3—C7_3—H7B_3 | 108.6 |
C2_2—O2_2—C3_2 | 114.81 (14) | O5_3—C8_3—C7_3 | 105.81 (16) |
C2_2—O2_2—Mg2_2 | 116.54 (12) | O5_3—C8_3—H8A_3 | 110.6 |
C3_2—O2_2—Mg2_2 | 116.23 (12) | C7_3—C8_3—H8A_3 | 110.6 |
C4_2—O3_2—C5_2 | 113.94 (15) | O5_3—C8_3—H8B_3 | 110.6 |
C4_2—O3_2—Mg2_2 | 115.52 (12) | C7_3—C8_3—H8B_3 | 110.6 |
C5_2—O3_2—Mg2_2 | 112.86 (12) | H8A_3—C8_3—H8B_3 | 108.7 |
C6_2—O4_2—C7_2 | 113.88 (16) | O5_3—C9_3—C10_3 | 105.87 (16) |
C6_2—O4_2—Mg2_2 | 113.70 (12) | O5_3—C9_3—H9A_3 | 110.6 |
C7_2—O4_2—Mg2_2 | 112.45 (12) | C10_3—C9_3—H9A_3 | 110.6 |
C9_2—O5_2—C8_2 | 115.80 (15) | O5_3—C9_3—H9B_3 | 110.6 |
C9_2—O5_2—Mg2_2 | 120.89 (12) | C10_3—C9_3—H9B_3 | 110.6 |
C8_2—O5_2—Mg2_2 | 122.97 (13) | H9A_3—C9_3—H9B_3 | 108.7 |
Mg2_2—O6_2—H6W1_2 | 123.7 (15) | O1_3—C10_3—C9_3 | 105.05 (17) |
Mg2_2—O6_2—H6W2_2 | 122.9 (15) | O1_3—C10_3—H10A_3 | 110.7 |
H6W1_2—O6_2—H6W2_2 | 110.6 (19) | C9_3—C10_3—H10A_3 | 110.7 |
Mg2_2—O7_2—H7W1_2 | 121.4 (14) | O1_3—C10_3—H10B_3 | 110.7 |
Mg2_2—O7_2—H7W2_2 | 126.6 (15) | C9_3—C10_3—H10B_3 | 110.7 |
H7W1_2—O7_2—H7W2_2 | 108.0 (18) | H10A_3—C10_3—H10B_3 | 108.8 |
O1_2—C1_2—C2_2 | 106.64 (17) | O10_4—N1_4—O9_4 | 120.59 (19) |
O1_2—C1_2—H1A_2 | 110.4 | O10_4—N1_4—O8_4 | 120.56 (19) |
C2_2—C1_2—H1A_2 | 110.4 | O9_4—N1_4—O8_4 | 118.84 (17) |
O1_2—C1_2—H1B_2 | 110.4 | O10_5—N2_5—O8_5 | 121.04 (19) |
C2_2—C1_2—H1B_2 | 110.4 | O10_5—N2_5—O9_5 | 120.74 (19) |
H1A_2—C1_2—H1B_2 | 108.6 | O8_5—N2_5—O9_5 | 118.21 (18) |
O2_2—C2_2—C1_2 | 105.66 (16) | O10_6—N3_6—O8_6 | 120.8 (2) |
O2_2—C2_2—H2A_2 | 110.6 | O10_6—N3_6—O9_6 | 120.0 (2) |
C1_2—C2_2—H2A_2 | 110.6 | O8_6—N3_6—O9_6 | 119.15 (19) |
O2_2—C2_2—H2B_2 | 110.6 | O10_7—N4_7—O8_7 | 121.64 (19) |
C1_2—C2_2—H2B_2 | 110.6 | O10_7—N4_7—O9_7 | 119.69 (19) |
H2A_2—C2_2—H2B_2 | 108.7 | O8_7—N4_7—O9_7 | 118.66 (19) |
O2_2—C3_2—C4_2 | 105.66 (16) | O10_8—N5_8—O9_8 | 120.34 (19) |
O2_2—C3_2—H3A_2 | 110.6 | O10_8—N5_8—O8_8 | 120.72 (18) |
C4_2—C3_2—H3A_2 | 110.6 | O9_8—N5_8—O8_8 | 118.93 (17) |
O2_2—C3_2—H3B_2 | 110.6 | O10_9—N6_9—O8_9 | 120.91 (18) |
C4_2—C3_2—H3B_2 | 110.6 | O10_9—N6_9—O9_9 | 120.75 (19) |
H3A_2—C3_2—H3B_2 | 108.7 | O8_9—N6_9—O9_9 | 118.33 (18) |
O7_1—Mg1_1—O1_1—C1_1 | 66.69 (13) | O6_2—Mg2_2—O4_2—C7_2 | 57.17 (13) |
O6_1—Mg1_1—O1_1—C1_1 | −114.37 (13) | O5_2—Mg2_2—O4_2—C7_2 | −30.72 (12) |
O5_1—Mg1_1—O1_1—C1_1 | 157.79 (13) | O2_2—Mg2_2—O4_2—C7_2 | 160.76 (13) |
O2_1—Mg1_1—O1_1—C1_1 | −17.35 (12) | O3_2—Mg2_2—O4_2—C7_2 | 143.33 (13) |
O3_1—Mg1_1—O1_1—C1_1 | −30.64 (18) | O1_2—Mg2_2—O4_2—C7_2 | −32.04 (17) |
O4_1—Mg1_1—O1_1—C1_1 | 152.93 (13) | O7_2—Mg2_2—O5_2—C9_2 | −93.62 (15) |
O7_1—Mg1_1—O1_1—C10_1 | −62.09 (13) | O6_2—Mg2_2—O5_2—C9_2 | 86.14 (15) |
O6_1—Mg1_1—O1_1—C10_1 | 116.85 (13) | O2_2—Mg2_2—O5_2—C9_2 | −13.7 (2) |
O5_1—Mg1_1—O1_1—C10_1 | 29.01 (12) | O3_2—Mg2_2—O5_2—C9_2 | 168.01 (13) |
O2_1—Mg1_1—O1_1—C10_1 | −146.14 (14) | O4_2—Mg2_2—O5_2—C9_2 | 177.67 (15) |
O3_1—Mg1_1—O1_1—C10_1 | −159.42 (13) | O1_2—Mg2_2—O5_2—C9_2 | −3.17 (14) |
O4_1—Mg1_1—O1_1—C10_1 | 24.15 (18) | O7_2—Mg2_2—O5_2—C8_2 | 93.40 (15) |
O7_1—Mg1_1—O2_1—C3_1 | 116.02 (14) | O6_2—Mg2_2—O5_2—C8_2 | −86.84 (15) |
O6_1—Mg1_1—O2_1—C3_1 | −65.36 (14) | O2_2—Mg2_2—O5_2—C8_2 | 173.27 (14) |
O5_1—Mg1_1—O2_1—C3_1 | −160.67 (13) | O3_2—Mg2_2—O5_2—C8_2 | −5.0 (2) |
O3_1—Mg1_1—O2_1—C3_1 | 19.11 (13) | O4_2—Mg2_2—O5_2—C8_2 | 4.69 (14) |
O4_1—Mg1_1—O2_1—C3_1 | 37.33 (18) | O1_2—Mg2_2—O5_2—C8_2 | −176.15 (16) |
O1_1—Mg1_1—O2_1—C3_1 | −152.86 (14) | C10_2—O1_2—C1_2—C2_2 | −173.22 (17) |
O7_1—Mg1_1—O2_1—C2_1 | −106.20 (14) | Mg2_2—O1_2—C1_2—C2_2 | −44.87 (19) |
O6_1—Mg1_1—O2_1—C2_1 | 72.42 (14) | C3_2—O2_2—C2_2—C1_2 | 178.19 (17) |
O5_1—Mg1_1—O2_1—C2_1 | −22.89 (18) | Mg2_2—O2_2—C2_2—C1_2 | −41.0 (2) |
O3_1—Mg1_1—O2_1—C2_1 | 156.89 (14) | O1_2—C1_2—C2_2—O2_2 | 54.0 (2) |
O4_1—Mg1_1—O2_1—C2_1 | 175.11 (13) | C2_2—O2_2—C3_2—C4_2 | −176.24 (17) |
O1_1—Mg1_1—O2_1—C2_1 | −15.08 (13) | Mg2_2—O2_2—C3_2—C4_2 | 42.81 (19) |
O7_1—Mg1_1—O3_1—C5_1 | 65.75 (14) | C5_2—O3_2—C4_2—C3_2 | 174.86 (16) |
O6_1—Mg1_1—O3_1—C5_1 | −114.02 (14) | Mg2_2—O3_2—C4_2—C3_2 | 41.77 (19) |
O5_1—Mg1_1—O3_1—C5_1 | −32.18 (18) | O2_2—C3_2—C4_2—O3_2 | −52.3 (2) |
O2_1—Mg1_1—O3_1—C5_1 | 148.04 (14) | C4_2—O3_2—C5_2—C6_2 | 177.52 (17) |
O4_1—Mg1_1—O3_1—C5_1 | −20.94 (13) | Mg2_2—O3_2—C5_2—C6_2 | −48.15 (19) |
O1_1—Mg1_1—O3_1—C5_1 | 161.34 (13) | C7_2—O4_2—C6_2—C5_2 | −171.25 (17) |
O7_1—Mg1_1—O3_1—C4_1 | −68.21 (13) | Mg2_2—O4_2—C6_2—C5_2 | −40.68 (19) |
O6_1—Mg1_1—O3_1—C4_1 | 112.02 (13) | O3_2—C5_2—C6_2—O4_2 | 56.8 (2) |
O5_1—Mg1_1—O3_1—C4_1 | −166.14 (12) | C6_2—O4_2—C7_2—C8_2 | −178.29 (16) |
O2_1—Mg1_1—O3_1—C4_1 | 14.08 (12) | Mg2_2—O4_2—C7_2—C8_2 | 50.53 (18) |
O4_1—Mg1_1—O3_1—C4_1 | −154.90 (13) | C9_2—O5_2—C8_2—C7_2 | −153.40 (17) |
O1_1—Mg1_1—O3_1—C4_1 | 27.38 (18) | Mg2_2—O5_2—C8_2—C7_2 | 19.9 (2) |
O7_1—Mg1_1—O4_1—C6_1 | −107.42 (14) | O4_2—C7_2—C8_2—O5_2 | −43.4 (2) |
O6_1—Mg1_1—O4_1—C6_1 | 74.10 (14) | C8_2—O5_2—C9_2—C10_2 | −156.82 (16) |
O5_1—Mg1_1—O4_1—C6_1 | 161.09 (15) | Mg2_2—O5_2—C9_2—C10_2 | 29.7 (2) |
O2_1—Mg1_1—O4_1—C6_1 | −30.02 (19) | C1_2—O1_2—C10_2—C9_2 | 179.06 (17) |
O3_1—Mg1_1—O4_1—C6_1 | −11.87 (13) | Mg2_2—O1_2—C10_2—C9_2 | 49.85 (19) |
O1_1—Mg1_1—O4_1—C6_1 | 165.96 (13) | O5_2—C9_2—C10_2—O1_2 | −49.5 (2) |
O7_1—Mg1_1—O4_1—C7_1 | 121.09 (13) | O7_3—Mg3_3—O1_3—C1_3 | −67.15 (14) |
O6_1—Mg1_1—O4_1—C7_1 | −57.39 (13) | O6_3—Mg3_3—O1_3—C1_3 | 113.68 (13) |
O5_1—Mg1_1—O4_1—C7_1 | 29.60 (12) | O5_3—Mg3_3—O1_3—C1_3 | −156.56 (14) |
O2_1—Mg1_1—O4_1—C7_1 | −161.52 (13) | O2_3—Mg3_3—O1_3—C1_3 | 16.92 (13) |
O3_1—Mg1_1—O4_1—C7_1 | −143.37 (13) | O3_3—Mg3_3—O1_3—C1_3 | 32.98 (18) |
O1_1—Mg1_1—O4_1—C7_1 | 34.47 (17) | O4_3—Mg3_3—O1_3—C1_3 | −156.76 (13) |
O7_1—Mg1_1—O5_1—C9_1 | 89.34 (15) | O7_3—Mg3_3—O1_3—C10_3 | 62.35 (13) |
O6_1—Mg1_1—O5_1—C9_1 | −89.95 (15) | O6_3—Mg3_3—O1_3—C10_3 | −116.82 (13) |
O2_1—Mg1_1—O5_1—C9_1 | 8.21 (19) | O5_3—Mg3_3—O1_3—C10_3 | −27.05 (13) |
O3_1—Mg1_1—O5_1—C9_1 | −171.44 (13) | O2_3—Mg3_3—O1_3—C10_3 | 146.42 (14) |
O4_1—Mg1_1—O5_1—C9_1 | 177.17 (15) | O3_3—Mg3_3—O1_3—C10_3 | 162.48 (13) |
O1_1—Mg1_1—O5_1—C9_1 | 0.33 (14) | O4_3—Mg3_3—O1_3—C10_3 | −27.26 (18) |
O7_1—Mg1_1—O5_1—C8_1 | −90.57 (15) | O7_3—Mg3_3—O2_3—C3_3 | −112.84 (14) |
O6_1—Mg1_1—O5_1—C8_1 | 90.13 (15) | O6_3—Mg3_3—O2_3—C3_3 | 67.08 (14) |
O2_1—Mg1_1—O5_1—C8_1 | −171.71 (13) | O5_3—Mg3_3—O2_3—C3_3 | 164.45 (13) |
O3_1—Mg1_1—O5_1—C8_1 | 8.65 (19) | O3_3—Mg3_3—O2_3—C3_3 | −16.23 (13) |
O4_1—Mg1_1—O5_1—C8_1 | −2.74 (14) | O1_3—Mg3_3—O2_3—C3_3 | 154.04 (14) |
O1_1—Mg1_1—O5_1—C8_1 | −179.58 (15) | O4_3—Mg3_3—O2_3—C3_3 | −32.56 (18) |
C10_1—O1_1—C1_1—C2_1 | 172.64 (16) | O7_3—Mg3_3—O2_3—C2_3 | 108.45 (14) |
Mg1_1—O1_1—C1_1—C2_1 | 44.47 (19) | O6_3—Mg3_3—O2_3—C2_3 | −71.64 (14) |
C3_1—O2_1—C2_1—C1_1 | −179.41 (17) | O5_3—Mg3_3—O2_3—C2_3 | 25.73 (19) |
Mg1_1—O2_1—C2_1—C1_1 | 42.7 (2) | O3_3—Mg3_3—O2_3—C2_3 | −154.95 (14) |
O1_1—C1_1—C2_1—O2_1 | −55.0 (2) | O1_3—Mg3_3—O2_3—C2_3 | 15.32 (13) |
C2_1—O2_1—C3_1—C4_1 | 175.03 (17) | O4_3—Mg3_3—O2_3—C2_3 | −171.27 (13) |
Mg1_1—O2_1—C3_1—C4_1 | −46.72 (19) | O7_3—Mg3_3—O3_3—C5_3 | −69.37 (14) |
C5_1—O3_1—C4_1—C3_1 | −175.30 (17) | O6_3—Mg3_3—O3_3—C5_3 | 109.75 (14) |
Mg1_1—O3_1—C4_1—C3_1 | −42.14 (18) | O5_3—Mg3_3—O3_3—C5_3 | 26.91 (19) |
O2_1—C3_1—C4_1—O3_1 | 55.3 (2) | O2_3—Mg3_3—O3_3—C5_3 | −152.41 (14) |
C4_1—O3_1—C5_1—C6_1 | −177.48 (17) | O1_3—Mg3_3—O3_3—C5_3 | −168.44 (14) |
Mg1_1—O3_1—C5_1—C6_1 | 48.45 (19) | O4_3—Mg3_3—O3_3—C5_3 | 17.73 (13) |
C7_1—O4_1—C6_1—C5_1 | 171.31 (16) | O7_3—Mg3_3—O3_3—C4_3 | 66.73 (13) |
Mg1_1—O4_1—C6_1—C5_1 | 40.3 (2) | O6_3—Mg3_3—O3_3—C4_3 | −114.15 (13) |
O3_1—C5_1—C6_1—O4_1 | −56.6 (2) | O5_3—Mg3_3—O3_3—C4_3 | 163.01 (13) |
C6_1—O4_1—C7_1—C8_1 | 178.09 (17) | O2_3—Mg3_3—O3_3—C4_3 | −16.31 (12) |
Mg1_1—O4_1—C7_1—C8_1 | −50.17 (19) | O1_3—Mg3_3—O3_3—C4_3 | −32.34 (18) |
C9_1—O5_1—C8_1—C7_1 | 157.79 (17) | O4_3—Mg3_3—O3_3—C4_3 | 153.83 (13) |
Mg1_1—O5_1—C8_1—C7_1 | −22.3 (2) | O7_3—Mg3_3—O4_3—C6_3 | 110.40 (14) |
O4_1—C7_1—C8_1—O5_1 | 44.5 (2) | O6_3—Mg3_3—O4_3—C6_3 | −70.04 (14) |
C8_1—O5_1—C9_1—C10_1 | 152.65 (17) | O5_3—Mg3_3—O4_3—C6_3 | −159.26 (15) |
Mg1_1—O5_1—C9_1—C10_1 | −27.3 (2) | O2_3—Mg3_3—O4_3—C6_3 | 31.34 (19) |
C1_1—O1_1—C10_1—C9_1 | 179.60 (16) | O3_3—Mg3_3—O4_3—C6_3 | 15.02 (14) |
Mg1_1—O1_1—C10_1—C9_1 | −51.44 (18) | O1_3—Mg3_3—O4_3—C6_3 | −159.05 (13) |
O5_1—C9_1—C10_1—O1_1 | 48.8 (2) | O7_3—Mg3_3—O4_3—C7_3 | −120.38 (13) |
O7_2—Mg2_2—O1_2—C10_2 | 63.34 (14) | O6_3—Mg3_3—O4_3—C7_3 | 59.18 (13) |
O6_2—Mg2_2—O1_2—C10_2 | −114.98 (13) | O5_3—Mg3_3—O4_3—C7_3 | −30.03 (12) |
O5_2—Mg2_2—O1_2—C10_2 | −26.38 (13) | O2_3—Mg3_3—O4_3—C7_3 | 160.56 (13) |
O2_2—Mg2_2—O1_2—C10_2 | 147.11 (14) | O3_3—Mg3_3—O4_3—C7_3 | 144.24 (13) |
O3_2—Mg2_2—O1_2—C10_2 | 162.43 (13) | O1_3—Mg3_3—O4_3—C7_3 | −29.83 (17) |
O4_2—Mg2_2—O1_2—C10_2 | −25.07 (18) | O7_3—Mg3_3—O5_3—C9_3 | −94.31 (15) |
O7_2—Mg2_2—O1_2—C1_2 | −65.71 (13) | O6_3—Mg3_3—O5_3—C9_3 | 86.28 (15) |
O6_2—Mg2_2—O1_2—C1_2 | 115.97 (13) | O2_3—Mg3_3—O5_3—C9_3 | −13.28 (19) |
O5_2—Mg2_2—O1_2—C1_2 | −155.43 (13) | O3_3—Mg3_3—O5_3—C9_3 | 167.82 (13) |
O2_2—Mg2_2—O1_2—C1_2 | 18.06 (12) | O1_3—Mg3_3—O5_3—C9_3 | −2.78 (13) |
O3_2—Mg2_2—O1_2—C1_2 | 33.38 (18) | O4_3—Mg3_3—O5_3—C9_3 | 177.08 (15) |
O4_2—Mg2_2—O1_2—C1_2 | −154.12 (13) | O7_3—Mg3_3—O5_3—C8_3 | 91.61 (15) |
O7_2—Mg2_2—O2_2—C2_2 | 106.09 (14) | O6_3—Mg3_3—O5_3—C8_3 | −87.80 (15) |
O6_2—Mg2_2—O2_2—C2_2 | −72.64 (14) | O2_3—Mg3_3—O5_3—C8_3 | 172.64 (14) |
O5_2—Mg2_2—O2_2—C2_2 | 24.39 (19) | O3_3—Mg3_3—O5_3—C8_3 | −6.3 (2) |
O3_2—Mg2_2—O2_2—C2_2 | −156.70 (14) | O1_3—Mg3_3—O5_3—C8_3 | −176.87 (16) |
O4_2—Mg2_2—O2_2—C2_2 | −174.23 (13) | O4_3—Mg3_3—O5_3—C8_3 | 3.00 (14) |
O1_2—Mg2_2—O2_2—C2_2 | 13.85 (13) | C10_3—O1_3—C1_3—C2_3 | −173.11 (17) |
O7_2—Mg2_2—O2_2—C3_2 | −113.64 (14) | Mg3_3—O1_3—C1_3—C2_3 | −43.85 (19) |
O6_2—Mg2_2—O2_2—C3_2 | 67.63 (14) | C3_3—O2_3—C2_3—C1_3 | 178.16 (17) |
O5_2—Mg2_2—O2_2—C3_2 | 164.66 (13) | Mg3_3—O2_3—C2_3—C1_3 | −42.5 (2) |
O3_2—Mg2_2—O2_2—C3_2 | −16.44 (13) | O1_3—C1_3—C2_3—O2_3 | 54.1 (2) |
O4_2—Mg2_2—O2_2—C3_2 | −33.97 (18) | C2_3—O2_3—C3_3—C4_3 | −176.90 (17) |
O1_2—Mg2_2—O2_2—C3_2 | 154.11 (14) | Mg3_3—O2_3—C3_3—C4_3 | 43.4 (2) |
O7_2—Mg2_2—O3_2—C4_2 | 67.03 (13) | C5_3—O3_3—C4_3—C3_3 | 179.78 (16) |
O6_2—Mg2_2—O3_2—C4_2 | −113.86 (13) | Mg3_3—O3_3—C4_3—C3_3 | 43.43 (19) |
O5_2—Mg2_2—O3_2—C4_2 | 163.71 (13) | O2_3—C3_3—C4_3—O3_3 | −53.8 (2) |
O2_2—Mg2_2—O3_2—C4_2 | −15.20 (12) | C4_3—O3_3—C5_3—C6_3 | 178.42 (17) |
O4_2—Mg2_2—O3_2—C4_2 | 154.19 (13) | Mg3_3—O3_3—C5_3—C6_3 | −45.3 (2) |
O1_2—Mg2_2—O3_2—C4_2 | −30.54 (18) | C7_3—O4_3—C6_3—C5_3 | −170.96 (17) |
O7_2—Mg2_2—O3_2—C5_2 | −66.55 (14) | Mg3_3—O4_3—C6_3—C5_3 | −42.8 (2) |
O6_2—Mg2_2—O3_2—C5_2 | 112.56 (14) | O3_3—C5_3—C6_3—O4_3 | 55.9 (2) |
O5_2—Mg2_2—O3_2—C5_2 | 30.13 (18) | C6_3—O4_3—C7_3—C8_3 | −179.82 (17) |
O2_2—Mg2_2—O3_2—C5_2 | −148.78 (14) | Mg3_3—O4_3—C7_3—C8_3 | 51.10 (18) |
O4_2—Mg2_2—O3_2—C5_2 | 20.61 (13) | C9_3—O5_3—C8_3—C7_3 | −151.97 (17) |
O1_2—Mg2_2—O3_2—C5_2 | −164.12 (13) | Mg3_3—O5_3—C8_3—C7_3 | 22.4 (2) |
O7_2—Mg2_2—O4_2—C6_2 | 107.71 (14) | O4_3—C7_3—C8_3—O5_3 | −45.7 (2) |
O6_2—Mg2_2—O4_2—C6_2 | −74.10 (14) | C8_3—O5_3—C9_3—C10_3 | −155.85 (17) |
O5_2—Mg2_2—O4_2—C6_2 | −162.00 (14) | Mg3_3—O5_3—C9_3—C10_3 | 29.7 (2) |
O2_2—Mg2_2—O4_2—C6_2 | 29.48 (18) | C1_3—O1_3—C10_3—C9_3 | 179.90 (16) |
O3_2—Mg2_2—O4_2—C6_2 | 12.05 (13) | Mg3_3—O1_3—C10_3—C9_3 | 50.10 (18) |
O1_2—Mg2_2—O4_2—C6_2 | −163.32 (13) | O5_3—C9_3—C10_3—O1_3 | −49.1 (2) |
O7_2—Mg2_2—O4_2—C7_2 | −121.01 (13) |
(C10H24O7Co2+)·2(NO3−) | Dx = 1.641 Mg m−3 |
Mr = 439.24 | Mo Kα radiation, λ = 0.71073 Å |
Tetragonal, P41 | Cell parameters from 8528 reflections |
a = 11.425 (2) Å | θ = 1.0–27.5° |
c = 27.248 (5) Å | µ = 1.04 mm−1 |
V = 3556.7 (10) Å3 | T = 294 K |
Z = 8 | Block, purple |
F(000) = 1832 | 0.40 × 0.30 × 0.30 mm |
Nonius KappaCCD diffractometer | 6261 independent reflections |
Radiation source: fine-focus sealed tube | 3814 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.072 |
Detector resolution: 18 pixels mm-1 | θmax = 25.0°, θmin = 1.5° |
ω scans at fixed χ = 55° | h = −13→13 |
Absorption correction: multi-scan SCALEPACK (Otwinowski & Minor, 1997) | k = −11→13 |
Tmin = 0.682, Tmax = 0.747 | l = −31→32 |
17230 measured reflections |
Refinement on F2 | Hydrogen site location: inferred from neighbouring sites |
Least-squares matrix: full | H-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 = 0.94 | Δρmax = 0.41 e Å−3 |
6261 reflections | Δρmin = −0.25 e Å−3 |
369 parameters | Extinction correction: SHELXL, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
52 restraints | Extinction coefficient: 0.00177 (16) |
Primary atom site location: structure-invariant direct methods | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Secondary atom site location: difference Fourier map | Absolute structure parameter: −0.02 (2) |
(C10H24O7Co2+)·2(NO3−) | Z = 8 |
Mr = 439.24 | Mo Kα radiation |
Tetragonal, P41 | µ = 1.04 mm−1 |
a = 11.425 (2) Å | T = 294 K |
c = 27.248 (5) Å | 0.40 × 0.30 × 0.30 mm |
V = 3556.7 (10) Å3 |
Nonius KappaCCD diffractometer | 6261 independent reflections |
Absorption correction: multi-scan SCALEPACK (Otwinowski & Minor, 1997) | 3814 reflections with I > 2σ(I) |
Tmin = 0.682, Tmax = 0.747 | Rint = 0.072 |
17230 measured reflections |
R[F2 > 2σ(F2)] = 0.046 | H-atom parameters constrained |
wR(F2) = 0.096 | Δρmax = 0.41 e Å−3 |
S = 0.94 | Δρmin = −0.25 e Å−3 |
6261 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
369 parameters | Absolute structure parameter: −0.02 (2) |
52 restraints |
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. |
x | y | z | Uiso*/Ueq | ||
Co1 | 0.7445 (2) | 0.16766 (7) | 0.11497 (7) | 0.0316 (3) | |
O11 | 0.8731 (5) | 0.0561 (4) | 0.0787 (3) | 0.0430 (8) | |
O21 | 0.8731 (5) | 0.2811 (5) | 0.0797 (3) | 0.0655 (10) | |
O31 | 0.6902 (5) | 0.3527 (5) | 0.1246 (3) | 0.0678 (11) | |
O41 | 0.5989 (5) | 0.1737 (5) | 0.1699 (3) | 0.0469 (7) | |
O51 | 0.6762 (5) | −0.0132 (4) | 0.1230 (3) | 0.0426 (8) | |
O61 | 0.6439 (6) | 0.1641 (6) | 0.0513 (3) | 0.0462 (8) | |
H1W | 0.5805 | 0.1448 | 0.0515 | 0.069* | |
H2W | 0.6519 | 0.2056 | 0.0283 | 0.069* | |
O71 | 0.8477 (6) | 0.1493 (6) | 0.1763 (3) | 0.0448 (8) | |
H3W | 0.9189 | 0.1457 | 0.1737 | 0.067* | |
H4W | 0.8429 | 0.1585 | 0.2055 | 0.067* | |
C11 | 0.9350 (9) | 0.1101 (7) | 0.0404 (4) | 0.0620 (17) | |
H11A | 0.8862 | 0.1156 | 0.0113 | 0.074* | |
H11B | 1.0042 | 0.0648 | 0.0322 | 0.074* | |
C21 | 0.9695 (8) | 0.2307 (7) | 0.0577 (4) | 0.0497 (14) | |
H21A | 1.0335 | 0.2254 | 0.0809 | 0.060* | |
H21B | 0.9948 | 0.2780 | 0.0301 | 0.060* | |
C31 | 0.8634 (10) | 0.3965 (7) | 0.0857 (5) | 0.097 (3) | |
H31A | 0.8548 | 0.4314 | 0.0535 | 0.116* | |
H31B | 0.9367 | 0.4248 | 0.0992 | 0.116* | |
C41 | 0.7738 (8) | 0.4386 (7) | 0.1150 (7) | 0.0801 (17) | |
H41A | 0.7365 | 0.5042 | 0.0987 | 0.096* | |
H41B | 0.8061 | 0.4665 | 0.1457 | 0.096* | |
C51 | 0.6138 (8) | 0.3765 (7) | 0.1634 (4) | 0.0602 (16) | |
H51A | 0.5708 | 0.4481 | 0.1570 | 0.072* | |
H51B | 0.6576 | 0.3866 | 0.1936 | 0.072* | |
C61 | 0.5311 (8) | 0.2762 (7) | 0.1683 (4) | 0.0533 (15) | |
H61A | 0.4852 | 0.2838 | 0.1981 | 0.064* | |
H61B | 0.4780 | 0.2739 | 0.1405 | 0.064* | |
C71 | 0.5324 (8) | 0.0692 (7) | 0.1737 (4) | 0.0586 (16) | |
H71A | 0.4722 | 0.0671 | 0.1486 | 0.070* | |
H71B | 0.4953 | 0.0642 | 0.2057 | 0.070* | |
C81 | 0.6173 (7) | −0.0299 (8) | 0.1668 (3) | 0.0525 (15) | |
H81A | 0.6726 | −0.0319 | 0.1938 | 0.063* | |
H81B | 0.5756 | −0.1038 | 0.1660 | 0.063* | |
C91 | 0.7634 (9) | −0.0987 (5) | 0.1125 (5) | 0.0447 (11) | |
H91A | 0.7275 | −0.1743 | 0.1067 | 0.054* | |
H91B | 0.8172 | −0.1059 | 0.1399 | 0.054* | |
C101 | 0.8289 (8) | −0.0568 (6) | 0.0663 (4) | 0.0544 (14) | |
H10A | 0.8923 | −0.1099 | 0.0582 | 0.065* | |
H10B | 0.7760 | −0.0520 | 0.0385 | 0.065* | |
Co2 | 0.2543 (2) | 0.66298 (7) | 0.11167 (7) | 0.0290 (3) | |
O12 | 0.1223 (4) | 0.5506 (4) | 0.1468 (3) | 0.0430 (8) | |
O22 | 0.1277 (5) | 0.7769 (5) | 0.1483 (3) | 0.0655 (10) | |
O32 | 0.3081 (5) | 0.8472 (5) | 0.0996 (3) | 0.0678 (11) | |
O42 | 0.3993 (5) | 0.6672 (5) | 0.0576 (3) | 0.0469 (7) | |
O52 | 0.3217 (5) | 0.4797 (4) | 0.1041 (2) | 0.0426 (8) | |
O62 | 0.3545 (6) | 0.6561 (7) | 0.1745 (3) | 0.0462 (8) | |
H5W | 0.4231 | 0.6569 | 0.1782 | 0.069* | |
H6W | 0.3337 | 0.7062 | 0.1929 | 0.069* | |
O72 | 0.1511 (6) | 0.6475 (6) | 0.0499 (3) | 0.0448 (8) | |
H7W | 0.0877 | 0.6236 | 0.0466 | 0.067* | |
H8W | 0.1486 | 0.7107 | 0.0398 | 0.067* | |
C12 | 0.0607 (9) | 0.6062 (7) | 0.1856 (4) | 0.0620 (17) | |
H12A | 0.1094 | 0.6103 | 0.2147 | 0.074* | |
H12B | −0.0095 | 0.5623 | 0.1935 | 0.074* | |
C22 | 0.0292 (8) | 0.7263 (7) | 0.1688 (4) | 0.0497 (14) | |
H22A | −0.0332 | 0.7224 | 0.1447 | 0.060* | |
H22B | 0.0022 | 0.7727 | 0.1964 | 0.060* | |
C32 | 0.1308 (9) | 0.8891 (7) | 0.1360 (5) | 0.097 (3) | |
H32A | 0.1184 | 0.9341 | 0.1658 | 0.116* | |
H32B | 0.0641 | 0.9038 | 0.1149 | 0.116* | |
C42 | 0.2302 (9) | 0.9357 (7) | 0.1125 (7) | 0.0801 (17) | |
H42A | 0.2063 | 0.9778 | 0.0833 | 0.096* | |
H42B | 0.2688 | 0.9906 | 0.1343 | 0.096* | |
C52 | 0.3873 (8) | 0.8716 (7) | 0.0629 (4) | 0.0602 (16) | |
H52A | 0.4328 | 0.9405 | 0.0711 | 0.072* | |
H52B | 0.3467 | 0.8861 | 0.0322 | 0.072* | |
C62 | 0.4647 (8) | 0.7684 (7) | 0.0581 (4) | 0.0533 (15) | |
H62A | 0.5096 | 0.7742 | 0.0280 | 0.064* | |
H62B | 0.5191 | 0.7663 | 0.0854 | 0.064* | |
C72 | 0.4643 (7) | 0.5618 (7) | 0.0523 (4) | 0.0586 (16) | |
H72A | 0.5258 | 0.5577 | 0.0768 | 0.070* | |
H72B | 0.4999 | 0.5580 | 0.0200 | 0.070* | |
C82 | 0.3794 (7) | 0.4628 (8) | 0.0590 (3) | 0.0525 (15) | |
H82A | 0.3231 | 0.4620 | 0.0323 | 0.063* | |
H82B | 0.4207 | 0.3886 | 0.0591 | 0.063* | |
C92 | 0.2310 (8) | 0.3969 (5) | 0.1127 (5) | 0.0447 (11) | |
H92A | 0.2637 | 0.3195 | 0.1180 | 0.054* | |
H92B | 0.1781 | 0.3936 | 0.0849 | 0.054* | |
C102 | 0.1661 (8) | 0.4386 (6) | 0.1587 (4) | 0.0544 (14) | |
H10C | 0.1026 | 0.3856 | 0.1667 | 0.065* | |
H10D | 0.2189 | 0.4431 | 0.1865 | 0.065* | |
N1 | 0.3495 (9) | 0.1544 (9) | 0.0227 (4) | 0.034 (3) | |
O81 | 0.3913 (10) | 0.1084 (11) | −0.0143 (5) | 0.087 (4) | |
O91 | 0.2498 (9) | 0.2013 (12) | 0.0187 (4) | 0.079 (4) | |
O101 | 0.3997 (8) | 0.1622 (8) | 0.0620 (4) | 0.049 (3) | |
N2 | 0.1486 (11) | 0.1553 (9) | 0.2089 (5) | 0.047 (3) | |
O82 | 0.1091 (10) | 0.0922 (11) | 0.2412 (5) | 0.096 (4) | |
O92 | 0.2471 (7) | 0.1979 (10) | 0.2127 (4) | 0.051 (3) | |
O102 | 0.0882 (8) | 0.1656 (8) | 0.1684 (4) | 0.050 (3) | |
N3 | 0.6552 (12) | 0.6683 (9) | 0.2043 (5) | 0.045 (3) | |
O83 | 0.6104 (10) | 0.6202 (11) | 0.2393 (5) | 0.089 (4) | |
O93 | 0.7539 (8) | 0.7002 (11) | 0.2072 (5) | 0.075 (4) | |
O103 | 0.5941 (8) | 0.6702 (8) | 0.1644 (4) | 0.047 (3) | |
N4 | 0.8515 (9) | 0.6572 (10) | 0.0219 (5) | 0.038 (3) | |
O84 | 0.8882 (10) | 0.6058 (11) | −0.0136 (5) | 0.093 (4) | |
O94 | 0.7552 (9) | 0.7098 (11) | 0.0177 (5) | 0.083 (4) | |
O104 | 0.9054 (8) | 0.6668 (8) | 0.0596 (4) | 0.048 (3) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Co1 | 0.0332 (6) | 0.0257 (5) | 0.0360 (8) | 0.0004 (10) | −0.0024 (6) | 0.0005 (12) |
O11 | 0.050 (2) | 0.0328 (19) | 0.0463 (17) | 0.0023 (14) | 0.0010 (16) | −0.0095 (16) |
O21 | 0.055 (2) | 0.049 (2) | 0.093 (3) | −0.0063 (16) | 0.021 (2) | 0.007 (2) |
O31 | 0.081 (2) | 0.042 (2) | 0.080 (3) | −0.0006 (19) | 0.024 (2) | −0.008 (2) |
O41 | 0.0406 (19) | 0.0444 (19) | 0.0557 (19) | 0.0004 (17) | 0.0078 (16) | 0.0037 (19) |
O51 | 0.0429 (17) | 0.0358 (17) | 0.049 (2) | −0.0027 (14) | −0.0034 (17) | 0.0010 (16) |
O61 | 0.0419 (18) | 0.0522 (18) | 0.0444 (17) | −0.0064 (18) | −0.0072 (14) | 0.019 (2) |
O71 | 0.0379 (17) | 0.0556 (19) | 0.0408 (16) | 0.0032 (17) | −0.0140 (14) | −0.0089 (18) |
C11 | 0.060 (4) | 0.072 (4) | 0.054 (3) | −0.030 (3) | 0.023 (3) | −0.003 (3) |
C21 | 0.037 (3) | 0.069 (4) | 0.043 (3) | 0.005 (3) | 0.017 (3) | 0.008 (3) |
C31 | 0.097 (5) | 0.023 (3) | 0.170 (8) | 0.007 (3) | 0.031 (5) | −0.015 (4) |
C41 | 0.076 (4) | 0.043 (3) | 0.122 (4) | −0.009 (3) | 0.022 (5) | −0.003 (5) |
C51 | 0.051 (3) | 0.052 (4) | 0.077 (4) | 0.011 (3) | 0.011 (3) | −0.010 (3) |
C61 | 0.051 (3) | 0.051 (4) | 0.058 (4) | 0.021 (3) | 0.009 (3) | −0.014 (3) |
C71 | 0.059 (4) | 0.054 (4) | 0.063 (4) | −0.006 (3) | 0.022 (3) | 0.013 (3) |
C81 | 0.061 (4) | 0.052 (4) | 0.044 (3) | −0.007 (3) | 0.001 (3) | 0.006 (3) |
C91 | 0.055 (3) | 0.0256 (19) | 0.053 (2) | 0.013 (2) | 0.004 (3) | 0.000 (4) |
C101 | 0.074 (4) | 0.023 (3) | 0.067 (4) | 0.005 (3) | −0.006 (3) | −0.018 (2) |
Co2 | 0.0315 (5) | 0.0236 (5) | 0.0320 (7) | −0.0006 (10) | 0.0002 (6) | −0.0026 (12) |
O12 | 0.050 (2) | 0.0328 (19) | 0.0463 (17) | −0.0023 (14) | 0.0010 (16) | 0.0095 (16) |
O22 | 0.055 (2) | 0.049 (2) | 0.093 (3) | 0.0063 (16) | 0.021 (2) | −0.007 (2) |
O32 | 0.081 (2) | 0.042 (2) | 0.080 (3) | 0.0006 (19) | 0.024 (2) | 0.008 (2) |
O42 | 0.0406 (19) | 0.0444 (19) | 0.0557 (19) | −0.0004 (17) | 0.0078 (16) | −0.0037 (19) |
O52 | 0.0429 (17) | 0.0358 (17) | 0.049 (2) | 0.0027 (14) | −0.0034 (17) | −0.0010 (16) |
O62 | 0.0419 (18) | 0.0522 (18) | 0.0444 (17) | 0.0064 (18) | −0.0072 (14) | −0.019 (2) |
O72 | 0.0379 (17) | 0.0556 (19) | 0.0408 (16) | −0.0032 (17) | −0.0140 (14) | 0.0089 (18) |
C12 | 0.060 (4) | 0.072 (4) | 0.054 (3) | 0.030 (3) | 0.023 (3) | 0.003 (3) |
C22 | 0.037 (3) | 0.069 (4) | 0.043 (3) | −0.005 (3) | 0.017 (3) | −0.008 (3) |
C32 | 0.097 (5) | 0.023 (3) | 0.170 (8) | −0.007 (3) | 0.031 (5) | 0.015 (4) |
C42 | 0.076 (4) | 0.043 (3) | 0.122 (4) | 0.009 (3) | 0.022 (5) | 0.003 (5) |
C52 | 0.051 (3) | 0.052 (4) | 0.077 (4) | −0.011 (3) | 0.011 (3) | 0.010 (3) |
C62 | 0.051 (3) | 0.051 (4) | 0.058 (4) | −0.021 (3) | 0.009 (3) | 0.014 (3) |
C72 | 0.059 (4) | 0.054 (4) | 0.063 (4) | 0.006 (3) | 0.022 (3) | −0.013 (3) |
C82 | 0.061 (4) | 0.052 (4) | 0.044 (3) | 0.007 (3) | 0.001 (3) | −0.006 (3) |
C92 | 0.055 (3) | 0.0256 (19) | 0.053 (2) | −0.013 (2) | 0.004 (3) | 0.000 (4) |
C102 | 0.074 (4) | 0.023 (3) | 0.067 (4) | −0.005 (3) | −0.006 (3) | 0.018 (2) |
N1 | 0.028 (6) | 0.036 (6) | 0.038 (7) | −0.006 (5) | 0.009 (5) | 0.008 (5) |
O81 | 0.086 (8) | 0.130 (9) | 0.045 (7) | 0.053 (7) | 0.001 (6) | −0.026 (7) |
O91 | 0.064 (8) | 0.101 (9) | 0.073 (8) | 0.033 (6) | −0.028 (6) | −0.021 (7) |
O101 | 0.054 (6) | 0.048 (6) | 0.043 (6) | −0.005 (5) | −0.027 (5) | 0.004 (5) |
N2 | 0.074 (9) | 0.022 (6) | 0.044 (7) | −0.002 (6) | −0.024 (6) | 0.003 (5) |
O82 | 0.080 (9) | 0.132 (10) | 0.078 (9) | −0.045 (7) | −0.004 (7) | 0.030 (8) |
O92 | 0.034 (6) | 0.066 (7) | 0.054 (6) | −0.016 (5) | −0.016 (4) | 0.021 (5) |
O102 | 0.045 (6) | 0.053 (6) | 0.052 (7) | −0.002 (5) | −0.008 (5) | 0.019 (5) |
N3 | 0.062 (8) | 0.024 (6) | 0.050 (8) | −0.004 (5) | −0.004 (7) | −0.002 (6) |
O83 | 0.093 (9) | 0.125 (10) | 0.048 (7) | 0.002 (7) | 0.024 (7) | 0.011 (7) |
O93 | 0.032 (6) | 0.099 (8) | 0.093 (10) | −0.021 (5) | −0.016 (5) | 0.017 (7) |
O103 | 0.050 (6) | 0.049 (6) | 0.044 (6) | −0.009 (5) | −0.010 (5) | 0.012 (5) |
N4 | 0.023 (6) | 0.046 (7) | 0.044 (7) | 0.001 (5) | 0.010 (5) | −0.003 (6) |
O84 | 0.091 (8) | 0.131 (9) | 0.057 (7) | 0.042 (7) | −0.003 (6) | −0.057 (7) |
O94 | 0.080 (8) | 0.068 (7) | 0.100 (9) | 0.027 (6) | −0.039 (6) | −0.046 (7) |
O104 | 0.049 (6) | 0.049 (6) | 0.047 (7) | −0.006 (5) | −0.023 (5) | 0.009 (5) |
Co1—O71 | 2.057 (8) | Co2—O52 | 2.241 (5) |
Co1—O61 | 2.081 (8) | O12—C102 | 1.411 (8) |
Co1—O21 | 2.182 (6) | O12—C12 | 1.420 (9) |
Co1—O11 | 2.183 (6) | O22—C32 | 1.326 (8) |
Co1—O31 | 2.218 (6) | O22—C22 | 1.383 (9) |
Co1—O51 | 2.220 (5) | O32—C52 | 1.379 (8) |
Co1—O41 | 2.238 (7) | O32—C42 | 1.392 (8) |
O11—C11 | 1.404 (8) | O42—C62 | 1.377 (8) |
O11—C101 | 1.427 (7) | O42—C72 | 1.423 (8) |
O21—C31 | 1.334 (8) | O52—C82 | 1.408 (8) |
O21—C21 | 1.379 (9) | O52—C92 | 1.423 (8) |
O31—C41 | 1.394 (8) | O62—H5W | 0.790 |
O31—C51 | 1.399 (8) | O62—H6W | 0.797 |
O41—C61 | 1.406 (8) | O72—H7W | 0.780 |
O41—C71 | 1.418 (9) | O72—H8W | 0.772 |
O51—C81 | 1.381 (8) | C12—C22 | 1.489 (9) |
O51—C91 | 1.424 (8) | C12—H12A | 0.9700 |
O61—H1W | 0.758 | C12—H12B | 0.9700 |
O61—H2W | 0.791 | C22—H22A | 0.9700 |
O71—H3W | 0.817 | C22—H22B | 0.9700 |
O71—H4W | 0.804 | C32—C42 | 1.409 (10) |
C11—C21 | 1.509 (9) | C32—H32A | 0.9700 |
C11—H11A | 0.9700 | C32—H32B | 0.9700 |
C11—H11B | 0.9700 | C42—H42A | 0.9700 |
C21—H21A | 0.9700 | C42—H42B | 0.9700 |
C21—H21B | 0.9700 | C52—C62 | 1.479 (9) |
C31—C41 | 1.384 (11) | C52—H52A | 0.9700 |
C31—H31A | 0.9700 | C52—H52B | 0.9700 |
C31—H31B | 0.9700 | C62—H62A | 0.9700 |
C41—H41A | 0.9700 | C62—H62B | 0.9700 |
C41—H41B | 0.9700 | C72—C82 | 1.501 (9) |
C51—C61 | 1.491 (9) | C72—H72A | 0.9700 |
C51—H51A | 0.9700 | C72—H72B | 0.9700 |
C51—H51B | 0.9700 | C82—H82A | 0.9700 |
C61—H61A | 0.9700 | C82—H82B | 0.9700 |
C61—H61B | 0.9700 | C92—C102 | 1.531 (10) |
C71—C81 | 1.503 (10) | C92—H92A | 0.9700 |
C71—H71A | 0.9700 | C92—H92B | 0.9700 |
C71—H71B | 0.9700 | C102—H10C | 0.9700 |
C81—H81A | 0.9700 | C102—H10D | 0.9700 |
C81—H81B | 0.9700 | N1—O101 | 1.217 (15) |
C91—C101 | 1.541 (10) | N1—O81 | 1.233 (15) |
C91—H91A | 0.9700 | N1—O91 | 1.264 (13) |
C91—H91B | 0.9700 | N2—O82 | 1.226 (16) |
C101—H10A | 0.9700 | N2—O92 | 1.230 (13) |
C101—H10B | 0.9700 | N2—O102 | 1.306 (16) |
Co2—O62 | 2.062 (8) | N3—O93 | 1.187 (14) |
Co2—O72 | 2.063 (8) | N3—O83 | 1.214 (16) |
Co2—O22 | 2.187 (6) | N3—O103 | 1.292 (15) |
Co2—O12 | 2.199 (6) | N4—O104 | 1.203 (15) |
Co2—O32 | 2.217 (6) | N4—O84 | 1.206 (15) |
Co2—O42 | 2.219 (7) | N4—O94 | 1.259 (13) |
O71—Co1—O61 | 172.8 (2) | O62—Co2—O32 | 90.3 (3) |
O71—Co1—O21 | 91.8 (3) | O72—Co2—O32 | 96.8 (3) |
O61—Co1—O21 | 91.0 (3) | O22—Co2—O32 | 71.7 (2) |
O71—Co1—O11 | 85.5 (3) | O12—Co2—O32 | 144.0 (3) |
O61—Co1—O11 | 89.0 (3) | O62—Co2—O42 | 97.9 (3) |
O21—Co1—O11 | 72.1 (2) | O72—Co2—O42 | 83.4 (3) |
O71—Co1—O31 | 99.3 (3) | O22—Co2—O42 | 141.7 (3) |
O61—Co1—O31 | 87.9 (3) | O12—Co2—O42 | 144.5 (2) |
O21—Co1—O31 | 71.0 (2) | O32—Co2—O42 | 71.0 (2) |
O11—Co1—O31 | 142.9 (3) | O62—Co2—O52 | 81.4 (3) |
O71—Co1—O51 | 91.5 (3) | O72—Co2—O52 | 92.4 (3) |
O61—Co1—O51 | 82.6 (3) | O22—Co2—O52 | 145.7 (3) |
O21—Co1—O51 | 146.4 (3) | O12—Co2—O52 | 74.4 (2) |
O11—Co1—O51 | 74.8 (2) | O32—Co2—O52 | 141.1 (2) |
O31—Co1—O51 | 141.0 (2) | O42—Co2—O52 | 72.7 (2) |
O71—Co1—O41 | 83.4 (3) | C102—O12—C12 | 114.2 (6) |
O61—Co1—O41 | 98.5 (3) | C102—O12—Co2 | 112.7 (5) |
O21—Co1—O41 | 140.9 (2) | C12—O12—Co2 | 113.7 (5) |
O11—Co1—O41 | 145.2 (2) | C32—O22—C22 | 121.9 (7) |
O31—Co1—O41 | 71.6 (2) | C32—O22—Co2 | 116.3 (6) |
O51—Co1—O41 | 72.6 (2) | C22—O22—Co2 | 118.3 (5) |
C11—O11—C101 | 113.6 (6) | C52—O32—C42 | 117.1 (7) |
C11—O11—Co1 | 114.8 (5) | C52—O32—Co2 | 118.8 (6) |
C101—O11—Co1 | 113.4 (5) | C42—O32—Co2 | 118.4 (5) |
C31—O21—C21 | 122.2 (7) | C62—O42—C72 | 115.4 (6) |
C31—O21—Co1 | 118.5 (6) | C62—O42—Co2 | 114.6 (5) |
C21—O21—Co1 | 118.8 (5) | C72—O42—Co2 | 116.0 (5) |
C41—O31—C51 | 115.6 (7) | C82—O52—C92 | 113.2 (7) |
C41—O31—Co1 | 117.2 (5) | C82—O52—Co2 | 111.7 (5) |
C51—O31—Co1 | 116.7 (5) | C92—O52—Co2 | 110.8 (4) |
C61—O41—C71 | 114.0 (6) | Co2—O62—H5W | 130.9 |
C61—O41—Co1 | 114.5 (5) | Co2—O62—H6W | 109.1 |
C71—O41—Co1 | 114.9 (5) | H5W—O62—H6W | 102.1 |
C81—O51—C91 | 114.8 (7) | Co2—O72—H7W | 130.7 |
C81—O51—Co1 | 112.6 (5) | Co2—O72—H8W | 103.3 |
C91—O51—Co1 | 111.9 (4) | H7W—O72—H8W | 104.7 |
Co1—O61—H1W | 121.9 | O12—C12—C22 | 107.7 (8) |
Co1—O61—H2W | 125.8 | O12—C12—H12A | 110.2 |
H1W—O61—H2W | 106.9 | C22—C12—H12A | 110.2 |
Co1—O71—H3W | 120.3 | O12—C12—H12B | 110.2 |
Co1—O71—H4W | 138.7 | C22—C12—H12B | 110.2 |
H3W—O71—H4W | 99.3 | H12A—C12—H12B | 108.5 |
O11—C11—C21 | 107.4 (7) | O22—C22—C12 | 108.2 (8) |
O11—C11—H11A | 110.2 | O22—C22—H22A | 110.1 |
C21—C11—H11A | 110.2 | C12—C22—H22A | 110.1 |
O11—C11—H11B | 110.2 | O22—C22—H22B | 110.1 |
C21—C11—H11B | 110.2 | C12—C22—H22B | 110.1 |
H11A—C11—H11B | 108.5 | H22A—C22—H22B | 108.4 |
O21—C21—C11 | 108.0 (7) | O22—C32—C42 | 120.1 (9) |
O21—C21—H21A | 110.1 | O22—C32—H32A | 107.3 |
C11—C21—H21A | 110.1 | C42—C32—H32A | 107.3 |
O21—C21—H21B | 110.1 | O22—C32—H32B | 107.3 |
C11—C21—H21B | 110.1 | C42—C32—H32B | 107.3 |
H21A—C21—H21B | 108.4 | H32A—C32—H32B | 106.9 |
O21—C31—C41 | 118.4 (9) | O32—C42—C32 | 110.8 (8) |
O21—C31—H31A | 107.7 | O32—C42—H42A | 109.5 |
C41—C31—H31A | 107.7 | C32—C42—H42A | 109.5 |
O21—C31—H31B | 107.7 | O32—C42—H42B | 109.5 |
C41—C31—H31B | 107.7 | C32—C42—H42B | 109.5 |
H31A—C31—H31B | 107.1 | H42A—C42—H42B | 108.1 |
C31—C41—O31 | 111.8 (8) | O32—C52—C62 | 107.2 (7) |
C31—C41—H41A | 109.3 | O32—C52—H52A | 110.3 |
O31—C41—H41A | 109.3 | C62—C52—H52A | 110.3 |
C31—C41—H41B | 109.3 | O32—C52—H52B | 110.3 |
O31—C41—H41B | 109.3 | C62—C52—H52B | 110.3 |
H41A—C41—H41B | 107.9 | H52A—C52—H52B | 108.5 |
O31—C51—C61 | 108.3 (7) | O42—C62—C52 | 110.2 (7) |
O31—C51—H51A | 110.0 | O42—C62—H62A | 109.6 |
C61—C51—H51A | 110.0 | C52—C62—H62A | 109.6 |
O31—C51—H51B | 110.0 | O42—C62—H62B | 109.6 |
C61—C51—H51B | 110.0 | C52—C62—H62B | 109.6 |
H51A—C51—H51B | 108.4 | H62A—C62—H62B | 108.1 |
O41—C61—C51 | 107.1 (7) | O42—C72—C82 | 106.7 (7) |
O41—C61—H61A | 110.3 | O42—C72—H72A | 110.4 |
C51—C61—H61A | 110.3 | C82—C72—H72A | 110.4 |
O41—C61—H61B | 110.3 | O42—C72—H72B | 110.4 |
C51—C61—H61B | 110.3 | C82—C72—H72B | 110.4 |
H61A—C61—H61B | 108.6 | H72A—C72—H72B | 108.6 |
O41—C71—C81 | 106.2 (7) | O52—C82—C72 | 107.8 (7) |
O41—C71—H71A | 110.5 | O52—C82—H82A | 110.2 |
C81—C71—H71A | 110.5 | C72—C82—H82A | 110.2 |
O41—C71—H71B | 110.5 | O52—C82—H82B | 110.2 |
C81—C71—H71B | 110.5 | C72—C82—H82B | 110.2 |
H71A—C71—H71B | 108.7 | H82A—C82—H82B | 108.5 |
O51—C81—C71 | 108.6 (7) | O52—C92—C102 | 106.4 (7) |
O51—C81—H81A | 110.0 | O52—C92—H92A | 110.5 |
C71—C81—H81A | 110.0 | C102—C92—H92A | 110.5 |
O51—C81—H81B | 110.0 | O52—C92—H92B | 110.5 |
C71—C81—H81B | 110.0 | C102—C92—H92B | 110.5 |
H81A—C81—H81B | 108.4 | H92A—C92—H92B | 108.6 |
O51—C91—C101 | 106.9 (6) | O12—C102—C92 | 105.4 (6) |
O51—C91—H91A | 110.3 | O12—C102—H10C | 110.7 |
C101—C91—H91A | 110.3 | C92—C102—H10C | 110.7 |
O51—C91—H91B | 110.3 | O12—C102—H10D | 110.7 |
C101—C91—H91B | 110.3 | C92—C102—H10D | 110.7 |
H91A—C91—H91B | 108.6 | H10C—C102—H10D | 108.8 |
O11—C101—C91 | 105.0 (7) | O101—N1—O81 | 124.6 (12) |
O11—C101—H10A | 110.7 | O101—N1—O91 | 118.0 (12) |
C91—C101—H10A | 110.7 | O81—N1—O91 | 117.3 (13) |
O11—C101—H10B | 110.7 | O82—N2—O92 | 120.6 (13) |
C91—C101—H10B | 110.7 | O82—N2—O102 | 117.7 (13) |
H10A—C101—H10B | 108.8 | O92—N2—O102 | 121.3 (12) |
O62—Co2—O72 | 172.80 (18) | O93—N3—O83 | 119.1 (15) |
O62—Co2—O22 | 90.6 (3) | O93—N3—O103 | 124.4 (13) |
O72—Co2—O22 | 92.7 (3) | O83—N3—O103 | 116.1 (13) |
O62—Co2—O12 | 89.8 (3) | O104—N4—O84 | 123.4 (12) |
O72—Co2—O12 | 85.0 (3) | O104—N4—O94 | 118.7 (12) |
O22—Co2—O12 | 72.3 (2) | O84—N4—O94 | 117.7 (14) |
O71—Co1—O11—C11 | −115.8 (6) | O62—Co2—O12—C102 | −62.8 (6) |
O61—Co1—O11—C11 | 68.9 (6) | O72—Co2—O12—C102 | 112.1 (6) |
O21—Co1—O11—C11 | −22.4 (6) | O22—Co2—O12—C102 | −153.5 (6) |
O31—Co1—O11—C11 | −16.2 (9) | O32—Co2—O12—C102 | −153.1 (6) |
O51—Co1—O11—C11 | 151.5 (6) | O42—Co2—O12—C102 | 40.7 (8) |
O41—Co1—O11—C11 | 172.5 (7) | O52—Co2—O12—C102 | 18.3 (6) |
O71—Co1—O11—C101 | 111.4 (6) | O62—Co2—O12—C12 | 69.2 (6) |
O61—Co1—O11—C101 | −63.9 (6) | O72—Co2—O12—C12 | −115.9 (6) |
O21—Co1—O11—C101 | −155.2 (6) | O22—Co2—O12—C12 | −21.5 (6) |
O31—Co1—O11—C101 | −149.1 (6) | O32—Co2—O12—C12 | −21.0 (9) |
O51—Co1—O11—C101 | 18.6 (6) | O42—Co2—O12—C12 | 172.7 (6) |
O41—Co1—O11—C101 | 39.7 (8) | O52—Co2—O12—C12 | 150.3 (6) |
O71—Co1—O21—C31 | −92.2 (9) | O62—Co2—O22—C32 | 104.7 (9) |
O61—Co1—O21—C31 | 94.4 (9) | O72—Co2—O22—C32 | −81.7 (9) |
O11—Co1—O21—C31 | −176.9 (9) | O12—Co2—O22—C32 | −165.6 (9) |
O31—Co1—O21—C31 | 7.0 (8) | O32—Co2—O22—C32 | 14.6 (8) |
O51—Co1—O21—C31 | 172.3 (8) | O42—Co2—O22—C32 | 1.1 (11) |
O41—Co1—O21—C31 | −10.4 (11) | O52—Co2—O22—C32 | −179.8 (8) |
O71—Co1—O21—C21 | 79.4 (8) | O62—Co2—O22—C22 | −96.2 (7) |
O61—Co1—O21—C21 | −94.0 (7) | O72—Co2—O22—C22 | 77.3 (7) |
O11—Co1—O21—C21 | −5.3 (7) | O12—Co2—O22—C22 | −6.6 (7) |
O31—Co1—O21—C21 | 178.6 (8) | O32—Co2—O22—C22 | 173.7 (8) |
O51—Co1—O21—C21 | −16.1 (11) | O42—Co2—O22—C22 | 160.1 (7) |
O41—Co1—O21—C21 | 161.2 (7) | O52—Co2—O22—C22 | −20.8 (10) |
O71—Co1—O31—C41 | 74.0 (9) | O62—Co2—O32—C52 | 106.2 (7) |
O61—Co1—O31—C41 | −106.5 (9) | O72—Co2—O32—C52 | −72.7 (6) |
O21—Co1—O31—C41 | −14.8 (9) | O22—Co2—O32—C52 | −163.3 (7) |
O11—Co1—O31—C41 | −21.0 (11) | O12—Co2—O32—C52 | −163.7 (7) |
O51—Co1—O31—C41 | 178.1 (9) | O42—Co2—O32—C52 | 7.9 (6) |
O41—Co1—O31—C41 | 153.8 (9) | O52—Co2—O32—C52 | 29.7 (9) |
O71—Co1—O31—C51 | −69.4 (6) | O62—Co2—O32—C42 | −101.2 (10) |
O61—Co1—O31—C51 | 110.1 (6) | O72—Co2—O32—C42 | 79.9 (10) |
O21—Co1—O31—C51 | −158.2 (6) | O22—Co2—O32—C42 | −10.7 (10) |
O11—Co1—O31—C51 | −164.4 (6) | O12—Co2—O32—C42 | −11.1 (12) |
O51—Co1—O31—C51 | 34.7 (9) | O42—Co2—O32—C42 | 160.5 (10) |
O41—Co1—O31—C51 | 10.4 (6) | O52—Co2—O32—C42 | −177.8 (10) |
O71—Co1—O41—C61 | 121.6 (6) | O62—Co2—O42—C62 | −68.1 (6) |
O61—Co1—O41—C61 | −65.3 (6) | O72—Co2—O42—C62 | 119.0 (6) |
O21—Co1—O41—C61 | 36.9 (8) | O22—Co2—O42—C62 | 33.1 (9) |
O11—Co1—O41—C61 | −166.0 (6) | O12—Co2—O42—C62 | −169.1 (6) |
O31—Co1—O41—C61 | 19.5 (6) | O32—Co2—O42—C62 | 19.5 (6) |
O51—Co1—O41—C61 | −144.7 (6) | O52—Co2—O42—C62 | −146.4 (6) |
O71—Co1—O41—C71 | −103.5 (6) | O62—Co2—O42—C72 | 70.4 (6) |
O61—Co1—O41—C71 | 69.5 (6) | O72—Co2—O42—C72 | −102.5 (6) |
O21—Co1—O41—C71 | 171.7 (6) | O22—Co2—O42—C72 | 171.5 (6) |
O11—Co1—O41—C71 | −31.1 (8) | O12—Co2—O42—C72 | −30.6 (9) |
O31—Co1—O41—C71 | 154.4 (6) | O32—Co2—O42—C72 | 157.9 (6) |
O51—Co1—O41—C71 | −9.9 (6) | O52—Co2—O42—C72 | −8.0 (6) |
O71—Co1—O51—C81 | 61.1 (6) | O62—Co2—O52—C82 | −124.1 (6) |
O61—Co1—O51—C81 | −122.9 (6) | O72—Co2—O52—C82 | 59.4 (6) |
O21—Co1—O51—C81 | 156.6 (7) | O22—Co2—O52—C82 | 157.6 (6) |
O11—Co1—O51—C81 | 146.1 (6) | O12—Co2—O52—C82 | 143.6 (6) |
O31—Co1—O51—C81 | −45.7 (8) | O32—Co2—O52—C82 | −44.5 (8) |
O41—Co1—O51—C81 | −21.5 (5) | O42—Co2—O52—C82 | −23.0 (5) |
O71—Co1—O51—C91 | −70.0 (7) | O62—Co2—O52—C92 | 108.6 (7) |
O61—Co1—O51—C91 | 106.0 (7) | O72—Co2—O52—C92 | −67.9 (7) |
O21—Co1—O51—C91 | 25.6 (10) | O22—Co2—O52—C92 | 30.3 (9) |
O11—Co1—O51—C91 | 15.0 (7) | O12—Co2—O52—C92 | 16.3 (7) |
O31—Co1—O51—C91 | −176.8 (7) | O32—Co2—O52—C92 | −171.8 (7) |
O41—Co1—O51—C91 | −152.6 (7) | O42—Co2—O52—C92 | −150.3 (7) |
C101—O11—C11—C21 | 176.5 (8) | C102—O12—C12—C22 | 175.3 (8) |
Co1—O11—C11—C21 | 43.8 (9) | Co2—O12—C12—C22 | 44.0 (9) |
C31—O21—C21—C11 | −159.8 (10) | C32—O22—C22—C12 | −171.0 (10) |
Co1—O21—C21—C11 | 29.0 (11) | Co2—O22—C22—C12 | 31.2 (10) |
O11—C11—C21—O21 | −45.6 (11) | O12—C12—C22—O22 | −47.5 (11) |
C21—O21—C31—C41 | −169.8 (12) | C22—O22—C32—C42 | −176.1 (13) |
Co1—O21—C31—C41 | 1.5 (16) | Co2—O22—C32—C42 | −17.9 (17) |
O21—C31—C41—O31 | −14.1 (19) | C52—O32—C42—C32 | 158.5 (12) |
C51—O31—C41—C31 | 164.0 (12) | Co2—O32—C42—C32 | 5.5 (17) |
Co1—O31—C41—C31 | 20.2 (16) | O22—C32—C42—O32 | 8 (2) |
C41—O31—C51—C61 | 179.9 (9) | C42—O32—C52—C62 | 176.3 (10) |
Co1—O31—C51—C61 | −36.1 (10) | Co2—O32—C52—C62 | −30.8 (10) |
C71—O41—C61—C51 | −179.0 (9) | C72—O42—C62—C52 | 179.0 (9) |
Co1—O41—C61—C51 | −43.8 (10) | Co2—O42—C62—C52 | −42.3 (10) |
O31—C51—C61—O41 | 50.7 (11) | O32—C52—C62—O42 | 46.3 (11) |
C61—O41—C71—C81 | 171.1 (8) | C62—O42—C72—C82 | 173.0 (7) |
Co1—O41—C71—C81 | 36.1 (9) | Co2—O42—C72—C82 | 34.8 (9) |
C91—O51—C81—C71 | 177.6 (8) | C92—O52—C82—C72 | 174.7 (7) |
Co1—O51—C81—C71 | 48.0 (9) | Co2—O52—C82—C72 | 48.8 (8) |
O41—C71—C81—O51 | −54.5 (10) | O42—C72—C82—O52 | −53.9 (10) |
C81—O51—C91—C101 | −173.0 (8) | C82—O52—C92—C102 | −171.5 (8) |
Co1—O51—C91—C101 | −43.0 (9) | Co2—O52—C92—C102 | −45.1 (9) |
C11—O11—C101—C91 | −179.1 (8) | C12—O12—C102—C92 | −178.6 (8) |
Co1—O11—C101—C91 | −45.7 (8) | Co2—O12—C102—C92 | −46.8 (8) |
O51—C91—C101—O11 | 57.6 (10) | O52—C92—C102—O12 | 60.4 (10) |
(C10H24O7Co2+)·2(NO3−) | Dx = 1.688 Mg m−3 |
Mr = 439.24 | Mo Kα radiation, λ = 0.71073 Å |
Tetragonal, P41 | Cell parameters from 15108 reflections |
a = 11.306 (2) Å | θ = 1.0–27.5° |
c = 27.041 (5) Å | µ = 1.07 mm−1 |
V = 3456.2 (10) Å3 | T = 90 K |
Z = 8 | Plate, purple |
F(000) = 1832 | 0.30 × 0.20 × 0.05 mm |
Nonius KappaCCD diffractometer | 6076 independent reflections |
Radiation source: fine-focus sealed tube | 4216 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.135 |
Detector resolution: 18 pixels mm-1 | θmax = 25.0°, θmin = 1.5° |
ω scans at fixed χ = 55° | h = −13→13 |
Absorption correction: multi-scan SCALEPACK (Otwinowski & Minor, 1997) | k = −13→13 |
Tmin = 0.741, Tmax = 0.949 | l = −32→32 |
23271 measured reflections |
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.048 | H 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 reflections | Δρmax = 0.31 e Å−3 |
495 parameters | Δρmin = −0.32 e Å−3 |
13 restraints | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: −0.004 (17) |
(C10H24O7Co2+)·2(NO3−) | Z = 8 |
Mr = 439.24 | Mo Kα radiation |
Tetragonal, P41 | µ = 1.07 mm−1 |
a = 11.306 (2) Å | T = 90 K |
c = 27.041 (5) Å | 0.30 × 0.20 × 0.05 mm |
V = 3456.2 (10) Å3 |
Nonius KappaCCD diffractometer | 6076 independent reflections |
Absorption correction: multi-scan SCALEPACK (Otwinowski & Minor, 1997) | 4216 reflections with I > 2σ(I) |
Tmin = 0.741, Tmax = 0.949 | Rint = 0.135 |
23271 measured reflections |
R[F2 > 2σ(F2)] = 0.048 | H atoms treated by a mixture of independent and constrained refinement |
wR(F2) = 0.075 | Δρmax = 0.31 e Å−3 |
S = 0.98 | Δρmin = −0.32 e Å−3 |
6076 reflections | Absolute structure: Flack H D (1983), Acta Cryst. A39, 876-881 |
495 parameters | Absolute structure parameter: −0.004 (17) |
13 restraints |
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. |
x | y | z | Uiso*/Ueq | ||
Co1 | 0.74184 (8) | 0.17728 (6) | 0.11633 (3) | 0.0178 (2) | |
O11 | 0.8684 (3) | 0.0663 (3) | 0.07610 (15) | 0.0175 (11) | |
O21 | 0.8871 (4) | 0.2905 (4) | 0.08979 (16) | 0.0248 (11) | |
O31 | 0.6860 (3) | 0.3663 (3) | 0.12446 (16) | 0.0206 (11) | |
O41 | 0.5966 (4) | 0.1823 (3) | 0.17108 (16) | 0.0190 (12) | |
O51 | 0.6683 (3) | −0.0044 (3) | 0.12047 (16) | 0.0170 (10) | |
O61 | 0.6421 (4) | 0.1816 (4) | 0.05224 (18) | 0.0237 (12) | |
H1W | 0.574 (2) | 0.169 (5) | 0.050 (2) | 0.036* | |
H2W | 0.656 (4) | 0.232 (4) | 0.0338 (19) | 0.036* | |
O71 | 0.8430 (4) | 0.1423 (4) | 0.17750 (17) | 0.0226 (12) | |
H3W | 0.910 (2) | 0.140 (6) | 0.174 (2) | 0.034* | |
H4W | 0.830 (5) | 0.169 (5) | 0.2036 (13) | 0.034* | |
C11 | 0.9234 (6) | 0.1290 (6) | 0.0360 (2) | 0.0235 (17) | |
H11A | 0.8643 | 0.1502 | 0.0105 | 0.028* | |
H11B | 0.9860 | 0.0802 | 0.0206 | 0.028* | |
C21 | 0.9747 (6) | 0.2368 (5) | 0.0588 (3) | 0.0209 (17) | |
H21A | 1.0452 | 0.2156 | 0.0787 | 0.025* | |
H21B | 0.9995 | 0.2929 | 0.0327 | 0.025* | |
C31 | 0.8588 (6) | 0.4113 (6) | 0.0799 (2) | 0.029 (2) | |
H31A | 0.8191 | 0.4185 | 0.0475 | 0.035* | |
H31B | 0.9317 | 0.4597 | 0.0793 | 0.035* | |
C41 | 0.7800 (6) | 0.4518 (5) | 0.1194 (3) | 0.0283 (18) | |
H41A | 0.8242 | 0.4588 | 0.1509 | 0.034* | |
H41B | 0.7468 | 0.5304 | 0.1111 | 0.034* | |
C51 | 0.6109 (5) | 0.3884 (5) | 0.1660 (2) | 0.0193 (16) | |
H51A | 0.5681 | 0.4641 | 0.1619 | 0.023* | |
H51B | 0.6578 | 0.3922 | 0.1969 | 0.023* | |
C61 | 0.5257 (5) | 0.2870 (5) | 0.1678 (2) | 0.0201 (17) | |
H61A | 0.4731 | 0.2938 | 0.1969 | 0.024* | |
H61B | 0.4763 | 0.2853 | 0.1376 | 0.024* | |
C71 | 0.5272 (6) | 0.0770 (5) | 0.1742 (2) | 0.0233 (17) | |
H71A | 0.4655 | 0.0768 | 0.1482 | 0.028* | |
H71B | 0.4880 | 0.0718 | 0.2068 | 0.028* | |
C81 | 0.6103 (5) | −0.0261 (5) | 0.1671 (2) | 0.0213 (17) | |
H81A | 0.6688 | −0.0297 | 0.1943 | 0.026* | |
H81B | 0.5660 | −0.1016 | 0.1661 | 0.026* | |
C91 | 0.7569 (5) | −0.0922 (4) | 0.1079 (2) | 0.0166 (14) | |
H91A | 0.7194 | −0.1698 | 0.1013 | 0.020* | |
H91B | 0.8146 | −0.1014 | 0.1351 | 0.020* | |
C101 | 0.8163 (5) | −0.0458 (5) | 0.0623 (2) | 0.0215 (17) | |
H10A | 0.8781 | −0.1015 | 0.0508 | 0.026* | |
H10B | 0.7580 | −0.0347 | 0.0353 | 0.026* | |
Co2 | 0.25371 (8) | 0.66162 (6) | 0.11134 (3) | 0.0164 (2) | |
O12 | 0.1148 (3) | 0.5511 (4) | 0.14582 (16) | 0.0180 (11) | |
O22 | 0.1297 (4) | 0.7805 (3) | 0.14925 (16) | 0.0218 (11) | |
O32 | 0.3129 (4) | 0.8461 (3) | 0.10067 (17) | 0.0335 (14) | |
O42 | 0.3971 (4) | 0.6622 (3) | 0.05618 (17) | 0.0210 (12) | |
O52 | 0.3164 (3) | 0.4759 (3) | 0.10343 (16) | 0.0180 (10) | |
O62 | 0.3513 (4) | 0.6519 (4) | 0.17506 (16) | 0.0184 (11) | |
H5W | 0.420 (2) | 0.659 (6) | 0.172 (2) | 0.028* | |
H6W | 0.338 (4) | 0.679 (5) | 0.2010 (13) | 0.028* | |
O72 | 0.1487 (4) | 0.6470 (4) | 0.04890 (17) | 0.0225 (12) | |
H7W | 0.080 (2) | 0.661 (5) | 0.049 (2) | 0.034* | |
H8W | 0.170 (4) | 0.685 (5) | 0.0255 (16) | 0.034* | |
C12 | 0.0571 (6) | 0.6094 (5) | 0.1866 (2) | 0.0203 (17) | |
H12A | 0.1115 | 0.6166 | 0.2151 | 0.024* | |
H12B | −0.0139 | 0.5646 | 0.1971 | 0.024* | |
C22 | 0.0232 (6) | 0.7287 (5) | 0.1676 (2) | 0.0221 (18) | |
H22A | −0.0362 | 0.7216 | 0.1408 | 0.026* | |
H22B | −0.0106 | 0.7776 | 0.1945 | 0.026* | |
C32 | 0.1195 (6) | 0.8910 (6) | 0.1271 (3) | 0.042 (2) | |
H32A | 0.0764 | 0.9453 | 0.1495 | 0.050* | |
H32B | 0.0736 | 0.8839 | 0.0961 | 0.050* | |
C42 | 0.2362 (6) | 0.9394 (5) | 0.1164 (4) | 0.0408 (19) | |
H42A | 0.2300 | 0.9999 | 0.0900 | 0.049* | |
H42B | 0.2689 | 0.9777 | 0.1463 | 0.049* | |
C52 | 0.3868 (5) | 0.8690 (5) | 0.0596 (3) | 0.0258 (18) | |
H52A | 0.4323 | 0.9428 | 0.0648 | 0.031* | |
H52B | 0.3388 | 0.8779 | 0.0292 | 0.031* | |
C62 | 0.4682 (5) | 0.7666 (5) | 0.0549 (2) | 0.0184 (17) | |
H62A | 0.5124 | 0.7710 | 0.0233 | 0.022* | |
H62B | 0.5258 | 0.7661 | 0.0825 | 0.022* | |
C72 | 0.4639 (5) | 0.5550 (5) | 0.0521 (3) | 0.0190 (16) | |
H72A | 0.5246 | 0.5508 | 0.0784 | 0.023* | |
H72B | 0.5038 | 0.5507 | 0.0195 | 0.023* | |
C82 | 0.3769 (6) | 0.4569 (5) | 0.0575 (2) | 0.0217 (17) | |
H82A | 0.3201 | 0.4575 | 0.0296 | 0.026* | |
H82B | 0.4181 | 0.3796 | 0.0578 | 0.026* | |
C92 | 0.2216 (5) | 0.3927 (5) | 0.1125 (3) | 0.0210 (15) | |
H92A | 0.2539 | 0.3124 | 0.1180 | 0.025* | |
H92B | 0.1671 | 0.3900 | 0.0839 | 0.025* | |
C102 | 0.1585 (5) | 0.4349 (5) | 0.1573 (2) | 0.0191 (17) | |
H10C | 0.0922 | 0.3811 | 0.1656 | 0.023* | |
H10D | 0.2131 | 0.4382 | 0.1859 | 0.023* | |
N1 | 0.3449 (5) | 0.1557 (4) | 0.0223 (2) | 0.0202 (14) | |
O81 | 0.3922 (4) | 0.1122 (4) | −0.01502 (17) | 0.0368 (14) | |
O91 | 0.2416 (4) | 0.1957 (5) | 0.01948 (17) | 0.0284 (13) | |
O101 | 0.3998 (4) | 0.1613 (3) | 0.06311 (16) | 0.0195 (12) | |
N2 | 0.1432 (5) | 0.1497 (5) | 0.2071 (2) | 0.0203 (14) | |
O82 | 0.1033 (4) | 0.0910 (5) | 0.24162 (18) | 0.0483 (16) | |
O92 | 0.2439 (4) | 0.1994 (4) | 0.21141 (16) | 0.0259 (13) | |
O102 | 0.0873 (4) | 0.1600 (3) | 0.16743 (17) | 0.0220 (12) | |
N3 | 0.6567 (5) | 0.6760 (4) | 0.1985 (2) | 0.0218 (14) | |
O83 | 0.6195 (4) | 0.6383 (4) | 0.23902 (17) | 0.0278 (12) | |
O93 | 0.7609 (4) | 0.7118 (5) | 0.19553 (18) | 0.0338 (13) | |
O103 | 0.5904 (4) | 0.6768 (4) | 0.16133 (17) | 0.0213 (12) | |
N4 | 0.8504 (5) | 0.6684 (5) | 0.0181 (2) | 0.0184 (13) | |
O84 | 0.8926 (4) | 0.6084 (4) | −0.01610 (17) | 0.0346 (13) | |
O94 | 0.7501 (4) | 0.7139 (4) | 0.01418 (15) | 0.0251 (12) | |
O104 | 0.9070 (4) | 0.6807 (4) | 0.05808 (17) | 0.0197 (11) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Co1 | 0.0181 (5) | 0.0166 (5) | 0.0186 (6) | −0.0009 (4) | 0.0001 (5) | 0.0012 (5) |
O11 | 0.022 (3) | 0.013 (2) | 0.018 (3) | −0.006 (2) | 0.002 (2) | 0.000 (2) |
O21 | 0.030 (3) | 0.015 (3) | 0.030 (3) | −0.001 (2) | 0.016 (2) | −0.002 (2) |
O31 | 0.018 (2) | 0.018 (2) | 0.026 (3) | −0.002 (2) | 0.004 (2) | 0.000 (2) |
O41 | 0.020 (3) | 0.013 (3) | 0.025 (3) | −0.001 (2) | 0.005 (2) | 0.003 (2) |
O51 | 0.016 (2) | 0.017 (2) | 0.018 (3) | −0.0010 (19) | 0.002 (2) | −0.002 (2) |
O61 | 0.016 (3) | 0.032 (3) | 0.023 (3) | −0.002 (2) | −0.007 (2) | 0.012 (2) |
O71 | 0.014 (3) | 0.033 (3) | 0.021 (3) | 0.006 (3) | −0.001 (2) | −0.007 (2) |
C11 | 0.028 (4) | 0.028 (4) | 0.014 (4) | 0.005 (3) | 0.003 (3) | 0.003 (3) |
C21 | 0.024 (4) | 0.018 (4) | 0.021 (4) | −0.002 (3) | 0.006 (3) | −0.001 (3) |
C31 | 0.034 (5) | 0.016 (4) | 0.037 (5) | −0.004 (3) | 0.007 (4) | −0.001 (4) |
C41 | 0.037 (5) | 0.021 (4) | 0.027 (5) | −0.008 (3) | 0.008 (4) | 0.001 (4) |
C51 | 0.025 (4) | 0.014 (4) | 0.019 (4) | 0.001 (3) | 0.002 (3) | −0.004 (3) |
C61 | 0.018 (4) | 0.026 (4) | 0.016 (4) | 0.010 (3) | 0.001 (3) | 0.002 (3) |
C71 | 0.026 (4) | 0.021 (4) | 0.023 (4) | 0.003 (3) | 0.004 (3) | −0.004 (3) |
C81 | 0.022 (4) | 0.019 (4) | 0.023 (4) | −0.001 (3) | 0.009 (3) | 0.012 (3) |
C91 | 0.017 (3) | 0.011 (3) | 0.022 (4) | 0.000 (3) | 0.005 (3) | 0.003 (3) |
C101 | 0.022 (4) | 0.018 (4) | 0.024 (4) | −0.002 (3) | 0.001 (3) | 0.001 (3) |
Co2 | 0.0173 (5) | 0.0147 (5) | 0.0173 (5) | −0.0012 (4) | 0.0020 (4) | −0.0005 (5) |
O12 | 0.021 (3) | 0.014 (2) | 0.019 (3) | 0.001 (2) | 0.004 (2) | 0.002 (2) |
O22 | 0.025 (3) | 0.009 (2) | 0.031 (3) | 0.001 (2) | 0.009 (2) | 0.009 (2) |
O32 | 0.043 (3) | 0.012 (2) | 0.045 (4) | 0.001 (2) | 0.025 (3) | 0.004 (2) |
O42 | 0.023 (3) | 0.014 (3) | 0.026 (3) | −0.001 (2) | 0.006 (2) | −0.002 (2) |
O52 | 0.020 (2) | 0.016 (2) | 0.018 (3) | −0.0020 (19) | 0.004 (2) | −0.002 (2) |
O62 | 0.016 (3) | 0.022 (3) | 0.017 (3) | −0.005 (2) | 0.000 (2) | −0.005 (2) |
O72 | 0.014 (3) | 0.031 (3) | 0.022 (3) | −0.002 (2) | −0.001 (2) | 0.007 (2) |
C12 | 0.020 (4) | 0.025 (4) | 0.015 (4) | 0.002 (3) | 0.002 (3) | −0.002 (3) |
C22 | 0.017 (4) | 0.030 (4) | 0.019 (4) | 0.003 (3) | 0.012 (3) | −0.002 (4) |
C32 | 0.032 (5) | 0.031 (5) | 0.062 (6) | 0.007 (4) | 0.018 (4) | 0.014 (4) |
C42 | 0.039 (5) | 0.020 (4) | 0.063 (5) | 0.005 (4) | 0.026 (5) | −0.003 (5) |
C52 | 0.022 (4) | 0.017 (4) | 0.038 (5) | −0.005 (3) | 0.003 (4) | −0.003 (3) |
C62 | 0.019 (4) | 0.023 (4) | 0.013 (4) | −0.002 (3) | −0.001 (3) | 0.002 (3) |
C72 | 0.023 (4) | 0.012 (4) | 0.023 (4) | 0.004 (3) | 0.004 (3) | −0.002 (3) |
C82 | 0.035 (4) | 0.014 (4) | 0.016 (4) | 0.007 (3) | 0.007 (4) | −0.001 (3) |
C92 | 0.023 (4) | 0.016 (3) | 0.024 (4) | −0.006 (3) | 0.005 (4) | 0.003 (4) |
C102 | 0.015 (4) | 0.016 (4) | 0.026 (4) | 0.002 (3) | −0.003 (3) | 0.006 (3) |
N1 | 0.028 (4) | 0.015 (3) | 0.018 (4) | −0.006 (3) | 0.002 (3) | 0.002 (3) |
O81 | 0.031 (3) | 0.053 (4) | 0.026 (3) | 0.012 (3) | 0.003 (3) | −0.012 (3) |
O91 | 0.013 (3) | 0.043 (3) | 0.029 (3) | 0.012 (2) | −0.009 (2) | −0.004 (3) |
O101 | 0.024 (3) | 0.023 (3) | 0.011 (3) | 0.002 (2) | −0.003 (2) | −0.001 (2) |
N2 | 0.020 (4) | 0.016 (3) | 0.024 (4) | 0.002 (3) | 0.005 (3) | 0.003 (3) |
O82 | 0.042 (3) | 0.072 (4) | 0.031 (4) | −0.028 (3) | −0.007 (3) | 0.026 (3) |
O92 | 0.019 (3) | 0.030 (3) | 0.029 (3) | −0.009 (2) | −0.001 (2) | 0.005 (3) |
O102 | 0.025 (3) | 0.024 (3) | 0.017 (3) | 0.000 (2) | −0.011 (2) | 0.000 (2) |
N3 | 0.025 (4) | 0.013 (3) | 0.027 (4) | 0.007 (3) | 0.008 (3) | −0.005 (3) |
O83 | 0.031 (3) | 0.042 (3) | 0.010 (3) | −0.004 (2) | 0.007 (2) | 0.001 (2) |
O93 | 0.016 (3) | 0.048 (3) | 0.038 (3) | −0.008 (2) | −0.006 (2) | 0.007 (3) |
O103 | 0.018 (3) | 0.026 (3) | 0.020 (3) | −0.003 (2) | −0.010 (2) | −0.001 (2) |
N4 | 0.017 (4) | 0.019 (3) | 0.018 (4) | −0.005 (3) | −0.002 (3) | 0.000 (3) |
O84 | 0.031 (3) | 0.047 (3) | 0.026 (3) | 0.017 (3) | 0.000 (2) | −0.021 (3) |
O94 | 0.016 (3) | 0.031 (3) | 0.029 (3) | 0.009 (2) | −0.003 (2) | −0.003 (3) |
O104 | 0.019 (3) | 0.025 (3) | 0.016 (3) | −0.002 (2) | −0.007 (2) | −0.001 (2) |
Co1—O71 | 2.049 (5) | Co2—O52 | 2.227 (4) |
Co1—O61 | 2.068 (4) | O12—C102 | 1.437 (7) |
Co1—O11 | 2.192 (4) | O12—C12 | 1.440 (7) |
Co1—O21 | 2.202 (4) | O22—C32 | 1.390 (7) |
Co1—O41 | 2.212 (4) | O22—C22 | 1.427 (7) |
Co1—O51 | 2.219 (4) | O32—C52 | 1.414 (7) |
Co1—O31 | 2.239 (4) | O32—C42 | 1.430 (7) |
O11—C11 | 1.436 (7) | O42—C62 | 1.429 (7) |
O11—C101 | 1.447 (6) | O42—C72 | 1.432 (6) |
O21—C31 | 1.428 (7) | O52—C82 | 1.435 (7) |
O21—C21 | 1.433 (7) | O52—C92 | 1.447 (6) |
O31—C51 | 1.431 (6) | O62—H5W | 0.78 (2) |
O31—C41 | 1.443 (6) | O62—H6W | 0.78 (2) |
O41—C71 | 1.428 (7) | O72—H7W | 0.80 (2) |
O41—C61 | 1.432 (6) | O72—H8W | 0.80 (2) |
O51—C81 | 1.441 (7) | C12—C22 | 1.494 (8) |
O51—C91 | 1.450 (6) | C12—H12A | 0.9900 |
O61—H1W | 0.79 (2) | C12—H12B | 0.9900 |
O61—H2W | 0.77 (2) | C22—H22A | 0.9900 |
O71—H3W | 0.77 (2) | C22—H22B | 0.9900 |
O71—H4W | 0.78 (2) | C32—C42 | 1.458 (9) |
C11—C21 | 1.484 (8) | C32—H32A | 0.9900 |
C11—H11A | 0.9900 | C32—H32B | 0.9900 |
C11—H11B | 0.9900 | C42—H42A | 0.9900 |
C21—H21A | 0.9900 | C42—H42B | 0.9900 |
C21—H21B | 0.9900 | C52—C62 | 1.485 (8) |
C31—C41 | 1.465 (9) | C52—H52A | 0.9900 |
C31—H31A | 0.9900 | C52—H52B | 0.9900 |
C31—H31B | 0.9900 | C62—H62A | 0.9900 |
C41—H41A | 0.9900 | C62—H62B | 0.9900 |
C41—H41B | 0.9900 | C72—C82 | 1.490 (8) |
C51—C61 | 1.499 (8) | C72—H72A | 0.9900 |
C51—H51A | 0.9900 | C72—H72B | 0.9900 |
C51—H51B | 0.9900 | C82—H82A | 0.9900 |
C61—H61A | 0.9900 | C82—H82B | 0.9900 |
C61—H61B | 0.9900 | C92—C102 | 1.486 (9) |
C71—C81 | 1.509 (8) | C92—H92A | 0.9900 |
C71—H71A | 0.9900 | C92—H92B | 0.9900 |
C71—H71B | 0.9900 | C102—H10C | 0.9900 |
C81—H81A | 0.9900 | C102—H10D | 0.9900 |
C81—H81B | 0.9900 | N1—O81 | 1.244 (6) |
C91—C101 | 1.500 (8) | N1—O91 | 1.255 (6) |
C91—H91A | 0.9900 | N1—O101 | 1.268 (6) |
C91—H91B | 0.9900 | N2—O82 | 1.231 (6) |
C101—H10A | 0.9900 | N2—O102 | 1.250 (7) |
C101—H10B | 0.9900 | N2—O92 | 1.275 (6) |
Co2—O62 | 2.049 (4) | N3—O83 | 1.248 (6) |
Co2—O72 | 2.071 (5) | N3—O93 | 1.248 (6) |
Co2—O22 | 2.196 (4) | N3—O103 | 1.254 (7) |
Co2—O42 | 2.203 (5) | N4—O84 | 1.243 (6) |
Co2—O32 | 2.210 (4) | N4—O94 | 1.249 (6) |
Co2—O12 | 2.213 (4) | N4—O104 | 1.263 (6) |
O71—Co1—O61 | 170.08 (19) | O62—Co2—O32 | 89.85 (18) |
O71—Co1—O11 | 85.74 (17) | O72—Co2—O32 | 98.21 (18) |
O61—Co1—O11 | 87.35 (18) | O22—Co2—O32 | 71.15 (16) |
O71—Co1—O21 | 87.67 (17) | O42—Co2—O32 | 71.69 (15) |
O61—Co1—O21 | 96.89 (18) | O62—Co2—O12 | 89.86 (17) |
O11—Co1—O21 | 71.58 (16) | O72—Co2—O12 | 83.76 (17) |
O71—Co1—O41 | 83.05 (17) | O22—Co2—O12 | 72.29 (16) |
O61—Co1—O41 | 98.93 (19) | O42—Co2—O12 | 144.00 (15) |
O11—Co1—O41 | 146.27 (15) | O32—Co2—O12 | 143.43 (16) |
O21—Co1—O41 | 139.19 (16) | O62—Co2—O52 | 81.88 (17) |
O71—Co1—O51 | 89.41 (17) | O72—Co2—O52 | 91.66 (17) |
O61—Co1—O51 | 81.93 (17) | O22—Co2—O52 | 145.61 (16) |
O11—Co1—O51 | 74.94 (14) | O42—Co2—O52 | 72.74 (15) |
O21—Co1—O51 | 146.52 (15) | O32—Co2—O52 | 141.37 (16) |
O41—Co1—O51 | 73.23 (15) | O12—Co2—O52 | 74.57 (15) |
O71—Co1—O31 | 105.20 (18) | C102—O12—C12 | 114.1 (5) |
O61—Co1—O31 | 84.62 (17) | C102—O12—Co2 | 111.3 (3) |
O11—Co1—O31 | 141.15 (15) | C12—O12—Co2 | 112.7 (3) |
O21—Co1—O31 | 71.78 (15) | C32—O22—C22 | 116.6 (5) |
O41—Co1—O31 | 72.58 (15) | C32—O22—Co2 | 113.7 (4) |
O51—Co1—O31 | 140.61 (15) | C22—O22—Co2 | 116.7 (3) |
C11—O11—C101 | 114.4 (5) | C52—O32—C42 | 117.2 (5) |
C11—O11—Co1 | 112.0 (3) | C52—O32—Co2 | 117.0 (4) |
C101—O11—Co1 | 111.3 (3) | C42—O32—Co2 | 118.3 (4) |
C31—O21—C21 | 116.8 (5) | C62—O42—C72 | 113.6 (5) |
C31—O21—Co1 | 116.7 (4) | C62—O42—Co2 | 115.7 (4) |
C21—O21—Co1 | 117.4 (3) | C72—O42—Co2 | 116.0 (4) |
C51—O31—C41 | 113.2 (5) | C82—O52—C92 | 113.7 (5) |
C51—O31—Co1 | 114.3 (3) | C82—O52—Co2 | 112.1 (3) |
C41—O31—Co1 | 115.0 (3) | C92—O52—Co2 | 111.2 (3) |
C71—O41—C61 | 112.7 (5) | Co2—O62—H5W | 116 (4) |
C71—O41—Co1 | 115.2 (3) | Co2—O62—H6W | 129 (4) |
C61—O41—Co1 | 113.3 (4) | H5W—O62—H6W | 104 (3) |
C81—O51—C91 | 113.7 (4) | Co2—O72—H7W | 122 (5) |
C81—O51—Co1 | 111.8 (3) | Co2—O72—H8W | 115 (4) |
C91—O51—Co1 | 111.3 (3) | H7W—O72—H8W | 102 (3) |
Co1—O61—H1W | 127 (5) | O12—C12—C22 | 105.5 (5) |
Co1—O61—H2W | 116 (4) | O12—C12—H12A | 110.6 |
H1W—O61—H2W | 106 (3) | C22—C12—H12A | 110.6 |
Co1—O71—H3W | 117 (5) | O12—C12—H12B | 110.6 |
Co1—O71—H4W | 123 (4) | C22—C12—H12B | 110.6 |
H3W—O71—H4W | 109 (3) | H12A—C12—H12B | 108.8 |
O11—C11—C21 | 105.2 (5) | O22—C22—C12 | 105.9 (5) |
O11—C11—H11A | 110.7 | O22—C22—H22A | 110.6 |
C21—C11—H11A | 110.7 | C12—C22—H22A | 110.6 |
O11—C11—H11B | 110.7 | O22—C22—H22B | 110.6 |
C21—C11—H11B | 110.7 | C12—C22—H22B | 110.6 |
H11A—C11—H11B | 108.8 | H22A—C22—H22B | 108.7 |
O21—C21—C11 | 108.7 (5) | O22—C32—C42 | 110.4 (6) |
O21—C21—H21A | 110.0 | O22—C32—H32A | 109.6 |
C11—C21—H21A | 110.0 | C42—C32—H32A | 109.6 |
O21—C21—H21B | 110.0 | O22—C32—H32B | 109.6 |
C11—C21—H21B | 110.0 | C42—C32—H32B | 109.6 |
H21A—C21—H21B | 108.3 | H32A—C32—H32B | 108.1 |
O21—C31—C41 | 107.4 (5) | O32—C42—C32 | 109.4 (5) |
O21—C31—H31A | 110.2 | O32—C42—H42A | 109.8 |
C41—C31—H31A | 110.2 | C32—C42—H42A | 109.8 |
O21—C31—H31B | 110.2 | O32—C42—H42B | 109.8 |
C41—C31—H31B | 110.2 | C32—C42—H42B | 109.8 |
H31A—C31—H31B | 108.5 | H42A—C42—H42B | 108.2 |
O31—C41—C31 | 107.9 (5) | O32—C52—C62 | 106.9 (5) |
O31—C41—H41A | 110.1 | O32—C52—H52A | 110.3 |
C31—C41—H41A | 110.1 | C62—C52—H52A | 110.3 |
O31—C41—H41B | 110.1 | O32—C52—H52B | 110.3 |
C31—C41—H41B | 110.1 | C62—C52—H52B | 110.3 |
H41A—C41—H41B | 108.4 | H52A—C52—H52B | 108.6 |
O31—C51—C61 | 105.8 (5) | O42—C62—C52 | 107.0 (5) |
O31—C51—H51A | 110.6 | O42—C62—H62A | 110.3 |
C61—C51—H51A | 110.6 | C52—C62—H62A | 110.3 |
O31—C51—H51B | 110.6 | O42—C62—H62B | 110.3 |
C61—C51—H51B | 110.6 | C52—C62—H62B | 110.3 |
H51A—C51—H51B | 108.7 | H62A—C62—H62B | 108.6 |
O41—C61—C51 | 105.9 (5) | O42—C72—C82 | 105.9 (5) |
O41—C61—H61A | 110.5 | O42—C72—H72A | 110.5 |
C51—C61—H61A | 110.5 | C82—C72—H72A | 110.5 |
O41—C61—H61B | 110.5 | O42—C72—H72B | 110.5 |
C51—C61—H61B | 110.5 | C82—C72—H72B | 110.5 |
H61A—C61—H61B | 108.7 | H72A—C72—H72B | 108.7 |
O41—C71—C81 | 107.1 (5) | O52—C82—C72 | 106.7 (5) |
O41—C71—H71A | 110.3 | O52—C82—H82A | 110.4 |
C81—C71—H71A | 110.3 | C72—C82—H82A | 110.4 |
O41—C71—H71B | 110.3 | O52—C82—H82B | 110.4 |
C81—C71—H71B | 110.3 | C72—C82—H82B | 110.4 |
H71A—C71—H71B | 108.5 | H82A—C82—H82B | 108.6 |
O51—C81—C71 | 105.2 (5) | O52—C92—C102 | 106.6 (5) |
O51—C81—H81A | 110.7 | O52—C92—H92A | 110.4 |
C71—C81—H81A | 110.7 | C102—C92—H92A | 110.4 |
O51—C81—H81B | 110.7 | O52—C92—H92B | 110.4 |
C71—C81—H81B | 110.7 | C102—C92—H92B | 110.4 |
H81A—C81—H81B | 108.8 | H92A—C92—H92B | 108.6 |
O51—C91—C101 | 105.2 (4) | O12—C102—C92 | 106.4 (5) |
O51—C91—H91A | 110.7 | O12—C102—H10C | 110.5 |
C101—C91—H91A | 110.7 | C92—C102—H10C | 110.5 |
O51—C91—H91B | 110.7 | O12—C102—H10D | 110.5 |
C101—C91—H91B | 110.7 | C92—C102—H10D | 110.5 |
H91A—C91—H91B | 108.8 | H10C—C102—H10D | 108.6 |
O11—C101—C91 | 106.0 (5) | O81—N1—O91 | 119.6 (6) |
O11—C101—H10A | 110.5 | O81—N1—O101 | 121.1 (6) |
C91—C101—H10A | 110.5 | O91—N1—O101 | 119.4 (6) |
O11—C101—H10B | 110.5 | O82—N2—O102 | 121.1 (6) |
C91—C101—H10B | 110.5 | O82—N2—O92 | 119.7 (6) |
H10A—C101—H10B | 108.7 | O102—N2—O92 | 119.2 (5) |
O62—Co2—O72 | 171.94 (17) | O83—N3—O93 | 119.0 (6) |
O62—Co2—O22 | 89.09 (18) | O83—N3—O103 | 120.3 (6) |
O72—Co2—O22 | 93.63 (17) | O93—N3—O103 | 120.7 (6) |
O62—Co2—O42 | 99.99 (18) | O84—N4—O94 | 120.6 (6) |
O72—Co2—O42 | 82.54 (17) | O84—N4—O104 | 120.2 (5) |
O22—Co2—O42 | 141.64 (15) | O94—N4—O104 | 119.2 (5) |
O71—Co1—O11—C11 | −122.0 (4) | O62—Co2—O12—C102 | −63.5 (4) |
O61—Co1—O11—C11 | 65.1 (4) | O72—Co2—O12—C102 | 111.6 (4) |
O21—Co1—O11—C11 | −33.1 (4) | O22—Co2—O12—C102 | −152.6 (4) |
O41—Co1—O11—C11 | 167.2 (4) | O42—Co2—O12—C102 | 43.5 (5) |
O51—Co1—O11—C11 | 147.4 (4) | O32—Co2—O12—C102 | −153.1 (3) |
O31—Co1—O11—C11 | −13.0 (5) | O52—Co2—O12—C102 | 18.1 (4) |
O71—Co1—O11—C101 | 108.4 (4) | O62—Co2—O12—C12 | 66.1 (4) |
O61—Co1—O11—C101 | −64.4 (4) | O72—Co2—O12—C12 | −118.8 (4) |
O21—Co1—O11—C101 | −162.6 (4) | O22—Co2—O12—C12 | −23.0 (4) |
O41—Co1—O11—C101 | 37.7 (5) | O42—Co2—O12—C12 | 173.1 (4) |
O51—Co1—O11—C101 | 17.9 (4) | O32—Co2—O12—C12 | −23.5 (5) |
O31—Co1—O11—C101 | −142.5 (3) | O52—Co2—O12—C12 | 147.7 (4) |
O71—Co1—O21—C31 | −122.4 (4) | O62—Co2—O22—C32 | 120.3 (5) |
O61—Co1—O21—C31 | 66.4 (4) | O72—Co2—O22—C32 | −67.3 (5) |
O11—Co1—O21—C31 | 151.3 (4) | O42—Co2—O22—C32 | 15.2 (6) |
O41—Co1—O21—C31 | −45.9 (5) | O32—Co2—O22—C32 | 30.1 (4) |
O51—Co1—O21—C31 | 152.2 (4) | O12—Co2—O22—C32 | −149.6 (5) |
O31—Co1—O21—C31 | −15.6 (4) | O52—Co2—O22—C32 | −165.6 (4) |
O71—Co1—O21—C21 | 91.5 (4) | O62—Co2—O22—C22 | −99.5 (4) |
O61—Co1—O21—C21 | −79.7 (4) | O72—Co2—O22—C22 | 72.9 (4) |
O11—Co1—O21—C21 | 5.2 (4) | O42—Co2—O22—C22 | 155.5 (4) |
O41—Co1—O21—C21 | 168.0 (4) | O32—Co2—O22—C22 | 170.4 (4) |
O51—Co1—O21—C21 | 6.1 (6) | O12—Co2—O22—C22 | −9.3 (4) |
O31—Co1—O21—C21 | −161.7 (4) | O52—Co2—O22—C22 | −25.4 (6) |
O71—Co1—O31—C51 | −64.6 (4) | O62—Co2—O32—C52 | 113.4 (4) |
O61—Co1—O31—C51 | 114.0 (4) | O72—Co2—O32—C52 | −66.5 (4) |
O11—Co1—O31—C51 | −167.0 (3) | O22—Co2—O32—C52 | −157.5 (5) |
O21—Co1—O31—C51 | −146.9 (4) | O42—Co2—O32—C52 | 12.8 (4) |
O41—Co1—O31—C51 | 12.9 (4) | O12—Co2—O32—C52 | −157.0 (4) |
O51—Co1—O31—C51 | 43.7 (5) | O52—Co2—O32—C52 | 36.7 (6) |
O71—Co1—O31—C41 | 68.8 (4) | O62—Co2—O32—C42 | −97.7 (5) |
O61—Co1—O31—C41 | −112.6 (4) | O72—Co2—O32—C42 | 82.5 (5) |
O11—Co1—O31—C41 | −33.6 (5) | O22—Co2—O32—C42 | −8.6 (5) |
O21—Co1—O31—C41 | −13.5 (4) | O42—Co2—O32—C42 | 161.7 (6) |
O41—Co1—O31—C41 | 146.3 (5) | O12—Co2—O32—C42 | −8.1 (7) |
O51—Co1—O31—C41 | 177.1 (4) | O52—Co2—O32—C42 | −174.4 (5) |
O71—Co1—O41—C71 | −99.6 (4) | O62—Co2—O42—C62 | −69.3 (4) |
O61—Co1—O41—C71 | 70.6 (4) | O72—Co2—O42—C62 | 118.4 (4) |
O11—Co1—O41—C71 | −28.1 (6) | O22—Co2—O42—C62 | 32.0 (5) |
O21—Co1—O41—C71 | −177.8 (4) | O32—Co2—O42—C62 | 17.2 (4) |
O51—Co1—O41—C71 | −8.1 (4) | O12—Co2—O42—C62 | −173.1 (4) |
O31—Co1—O41—C71 | 152.0 (4) | O52—Co2—O42—C62 | −147.5 (4) |
O71—Co1—O41—C61 | 128.7 (4) | O62—Co2—O42—C72 | 67.4 (4) |
O61—Co1—O41—C61 | −61.1 (4) | O72—Co2—O42—C72 | −104.9 (4) |
O11—Co1—O41—C61 | −159.8 (4) | O22—Co2—O42—C72 | 168.7 (4) |
O21—Co1—O41—C61 | 50.4 (5) | O32—Co2—O42—C72 | 153.9 (4) |
O51—Co1—O41—C61 | −139.8 (4) | O12—Co2—O42—C72 | −36.4 (5) |
O31—Co1—O41—C61 | 20.3 (4) | O52—Co2—O42—C72 | −10.8 (4) |
O71—Co1—O51—C81 | 58.8 (4) | O62—Co2—O52—C82 | −124.3 (4) |
O61—Co1—O51—C81 | −126.1 (4) | O72—Co2—O52—C82 | 60.5 (4) |
O11—Co1—O51—C81 | 144.5 (4) | O22—Co2—O52—C82 | 159.4 (4) |
O21—Co1—O51—C81 | 143.6 (4) | O42—Co2—O52—C82 | −21.1 (4) |
O41—Co1—O51—C81 | −24.2 (3) | O32—Co2—O52—C82 | −44.9 (5) |
O31—Co1—O51—C81 | −54.9 (5) | O12—Co2—O52—C82 | 143.6 (4) |
O71—Co1—O51—C91 | −69.6 (4) | O62—Co2—O52—C92 | 107.2 (4) |
O61—Co1—O51—C91 | 105.5 (4) | O72—Co2—O52—C92 | −68.0 (4) |
O11—Co1—O51—C91 | 16.1 (4) | O22—Co2—O52—C92 | 30.9 (5) |
O21—Co1—O51—C91 | 15.2 (5) | O42—Co2—O52—C92 | −149.7 (4) |
O41—Co1—O51—C91 | −152.5 (4) | O32—Co2—O52—C92 | −173.4 (4) |
O31—Co1—O51—C91 | 176.8 (4) | O12—Co2—O52—C92 | 15.0 (4) |
C101—O11—C11—C21 | −177.5 (5) | C102—O12—C12—C22 | 177.8 (5) |
Co1—O11—C11—C21 | 54.6 (5) | Co2—O12—C12—C22 | 49.7 (5) |
C31—O21—C21—C11 | −124.3 (6) | C32—O22—C22—C12 | 176.9 (6) |
Co1—O21—C21—C11 | 21.8 (7) | Co2—O22—C22—C12 | 37.8 (6) |
O11—C11—C21—O21 | −47.7 (7) | O12—C12—C22—O22 | −54.9 (6) |
C21—O21—C31—C41 | −172.8 (5) | C22—O22—C32—C42 | 172.4 (7) |
Co1—O21—C31—C41 | 40.9 (6) | Co2—O22—C32—C42 | −47.3 (8) |
C51—O31—C41—C31 | 172.8 (5) | C52—O32—C42—C32 | 136.5 (7) |
Co1—O31—C41—C31 | 38.9 (6) | Co2—O32—C42—C32 | −12.4 (9) |
O21—C31—C41—O31 | −49.8 (7) | O22—C32—C42—O32 | 37.6 (10) |
C41—O31—C51—C61 | −175.6 (5) | C42—O32—C52—C62 | 172.5 (6) |
Co1—O31—C51—C61 | −41.4 (5) | Co2—O32—C52—C62 | −38.3 (6) |
C71—O41—C61—C51 | 178.7 (5) | C72—O42—C62—C52 | −179.9 (5) |
Co1—O41—C61—C51 | −48.3 (6) | Co2—O42—C62—C52 | −42.1 (6) |
O31—C51—C61—O41 | 57.1 (6) | O32—C52—C62—O42 | 50.0 (6) |
C61—O41—C71—C81 | 168.8 (5) | C62—O42—C72—C82 | 176.4 (5) |
Co1—O41—C71—C81 | 36.8 (6) | Co2—O42—C72—C82 | 38.7 (6) |
C91—O51—C81—C71 | 177.3 (4) | C92—O52—C82—C72 | 175.4 (4) |
Co1—O51—C81—C71 | 50.3 (5) | Co2—O52—C82—C72 | 48.2 (5) |
O41—C71—C81—O51 | −55.7 (6) | O42—C72—C82—O52 | −55.3 (6) |
C81—O51—C91—C101 | −173.0 (5) | C82—O52—C92—C102 | −172.2 (5) |
Co1—O51—C91—C101 | −45.6 (5) | Co2—O52—C92—C102 | −44.5 (5) |
C11—O11—C101—C91 | −176.1 (5) | C12—O12—C102—C92 | −176.2 (5) |
Co1—O11—C101—C91 | −47.8 (5) | Co2—O12—C102—C92 | −47.3 (5) |
O51—C91—C101—O11 | 60.9 (6) | O52—C92—C102—O12 | 60.2 (6) |
Experimental details
(k02122) | (k02008) | (k02168) | (k04160) | |
Crystal data | ||||
Chemical formula | (C10H24O7Cu2+)·2(NO3−) | (C10H24O7Cu2+)·2(NO3−) | (C10H24O7Zn2+)·2(NO3−) | (C10H24O7Zn2+)·2(NO3−) |
Mr | 443.85 | 443.85 | 445.68 | 445.68 |
Crystal system, space group | Monoclinic, P21/n | Monoclinic, P21/n | Monoclinic, P21/c | Monoclinic, P21/c |
Temperature (K) | 294 | 88 | 294 | 90 |
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), 90 | 90, 96.85 (3), 90 | 90, 96.83 (3), 90 | 90, 96.48 (3), 90 |
V (Å3) | 8883 (3) | 8673 (3) | 5372.4 (18) | 5215.6 (18) |
Z | 20 | 20 | 12 | 12 |
Radiation type | Mo Kα | Mo Kα | Mo Kα | Mo Kα |
µ (mm−1) | 1.30 | 1.33 | 1.44 | 1.48 |
Crystal size (mm) | 0.30 × 0.30 × 0.25 | 0.50 × 0.30 × 0.10 | 0.30 × 0.20 × 0.10 | 0.20 × 0.10 × 0.10 |
Data collection | ||||
Diffractometer | Nonius KappaCCD diffractometer | Nonius KappaCCD diffractometer | Nonius KappaCCD diffractometer | Nonius KappaCCD diffractometer |
Absorption correction | Multi-scan SCALEPACK (Otwinowski & Minor, 1997) | Multi-scan SCALEPACK (Otwinowski & Minor, 1997) | Multi-scan SCALEPACK (Otwinowski & Minor, 1997) | Multi-scan SCALEPACK (Otwinowski & Minor, 1997) |
Tmin, Tmax | 0.697, 0.737 | 0.556, 0.878 | 0.672, 0.869 | 0.756, 0.866 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 42944, 15225, 3609 | 31464, 15865, 6966 | 18511, 9469, 4071 | 17973, 9195, 5267 |
Rint | 0.082 | 0.041 | 0.047 | 0.035 |
(sin θ/λ)max (Å−1) | 0.596 | 0.603 | 0.595 | 0.595 |
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 reflections | 15225 | 15865 | 9469 | 9195 |
No. of parameters | 547 | 1232 | 740 | 740 |
No. of restraints | 0 | 30 | 18 | 18 |
H-atom treatment | H-atom parameters constrained | H atoms treated by a mixture of independent and constrained refinement | H atoms treated by a mixture of independent and constrained refinement | H atoms treated by a mixture of independent and constrained refinement |
Δρmax, Δρmin (e Å−3) | 0.60, −0.66 | 0.50, −0.47 | 0.33, −0.54 | 0.36, −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−) |
Mr | 404.62 | 404.62 | 439.24 | 439.24 |
Crystal system, space group | Monoclinic, P21/c | Monoclinic, P21/c | Tetragonal, P41 | Tetragonal, P41 |
Temperature (K) | 294 | 90 | 294 | 90 |
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), 90 | 90, 96.46 (3), 90 | 90, 90, 90 | 90, 90, 90 |
V (Å3) | 5396.0 (19) | 5249.9 (18) | 3556.7 (10) | 3456.2 (10) |
Z | 12 | 12 | 8 | 8 |
Radiation type | Mo Kα | Mo Kα | Mo Kα | Mo Kα |
µ (mm−1) | 0.17 | 0.17 | 1.04 | 1.07 |
Crystal size (mm) | 0.30 × 0.20 × 0.10 | 0.30 × 0.20 × 0.10 | 0.40 × 0.30 × 0.30 | 0.30 × 0.20 × 0.05 |
Data collection | ||||
Diffractometer | Nonius KappaCCD diffractometer | Nonius KappaCCD diffractometer | Nonius KappaCCD diffractometer | Nonius KappaCCD diffractometer |
Absorption correction | Multi-scan SCALEPACK (Otwinowski & Minor, 1997) | Multi-scan SCALEPACK (Otwinowski & Minor, 1997) | Multi-scan SCALEPACK (Otwinowski & Minor, 1997) | Multi-scan SCALEPACK (Otwinowski & Minor, 1997) |
Tmin, Tmax | 0.951, 0.983 | 0.950, 0.983 | 0.682, 0.747 | 0.741, 0.949 |
No. of measured, independent and observed [I > 2σ(I)] reflections | 18536, 9497, 3115 | 46462, 12054, 5815 | 17230, 6261, 3814 | 23271, 6076, 4216 |
Rint | 0.081 | 0.103 | 0.072 | 0.135 |
(sin θ/λ)max (Å−1) | 0.595 | 0.650 | 0.595 | 0.595 |
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 reflections | 9497 | 12054 | 6261 | 6076 |
No. of parameters | 740 | 740 | 369 | 495 |
No. of restraints | 18 | 18 | 52 | 13 |
H-atom treatment | H atoms treated by a mixture of independent and constrained refinement | H atoms treated by a mixture of independent and constrained refinement | H-atom parameters constrained | H atoms treated by a mixture of independent and constrained refinement |
Δρmax, Δρmin (e Å−3) | 0.25, −0.27 | 0.24, −0.29 | 0.41, −0.25 | 0.31, −0.32 |
Absolute structure | ? | ? | Flack H D (1983), Acta Cryst. A39, 876-881 | Flack 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.