Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806011123/ac2013sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806011123/ac2013Isup2.hkl |
CCDC reference: 608357
Key indicators
- Single-crystal X-ray study
- T = 120 K
- Mean (l-Mg) = 0.001 Å
- R factor = 0.035
- wR factor = 0.068
- Data-to-parameter ratio = 11.4
checkCIF/PLATON results
No syntax errors found
Alert level B PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.11 Ratio
Alert level C PLAT034_ALERT_1_C No Flack Parameter Given. Z .GT. Si, NonCentro . ? PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.25 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for O4 - C4 .. 5.64 su PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N4 PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C15 PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C22 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C18 H42 Mg N6 O6
Alert level G REFLT03_ALERT_4_G WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure From the CIF: _diffrn_reflns_theta_max 27.49 From the CIF: _reflns_number_total 7677 Count of symmetry unique reflns 7716 Completeness (_total/calc) 99.49% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: COLLECT (Nonius, 2000); cell refinement: DENZO and SCALEPACK (Otwinowski & Minor, 1997); data reduction: DENZO and SCALEPACK; program(s) used to solve structure: Please specify; program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 (Farrugia, 1997); software used to prepare material for publication: SHELXL97.
[Mg(C3H7NO)6][MgCl4] | F(000) = 1328 |
Mr = 629 | Dx = 1.301 Mg m−3 |
Monoclinic, P21 | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: P 2ybc | Cell parameters from 7510 reflections |
a = 13.905 (2) Å | θ = 2.5–27.5° |
b = 12.108 (3) Å | µ = 0.45 mm−1 |
c = 19.079 (3) Å | T = 120 K |
β = 90.717 (15)° | Fragment, colorless |
V = 3211.9 (10) Å3 | 0.35 × 0.25 × 0.1 mm |
Z = 4 |
Nonius KappaCCD (with an Oxford Cryosystems Cryostream cooler) diffractometer | 5986 reflections with I > 2σ(I) |
ω scans with κ offsets | Rint = 0.036 |
Absorption correction: multi-scan (SCALEPACK; Otwinowski & Minor 1997) | θmax = 27.5°, θmin = 2.6° |
Tmin = 0.929, Tmax = 0.956 | h = −18→18 |
45159 measured reflections | k = −15→15 |
7677 independent reflections | l = −24→24 |
Refinement on F2 | 1 restraint |
Least-squares matrix: full | H-atom parameters constrained |
R[F2 > 2σ(F2)] = 0.035 | w = 1/[σ2(Fo2) + (0.0276P)2 + 0.1249P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.068 | (Δ/σ)max = 0.001 |
S = 1.02 | Δρmax = 0.26 e Å−3 |
7677 reflections | Δρmin = −0.23 e Å−3 |
673 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. |
x | y | z | Uiso*/Ueq | ||
C1 | 0.7196 (2) | 0.2954 (3) | 0.41036 (14) | 0.0227 (7) | |
H1 | 0.7171 | 0.2214 | 0.3938 | 0.027* | |
C2 | 0.8315 (2) | 0.5855 (3) | 0.29553 (15) | 0.0257 (7) | |
H2 | 0.8031 | 0.5804 | 0.3404 | 0.031* | |
C3 | 0.8060 (2) | 0.4019 (3) | 0.10987 (14) | 0.0251 (7) | |
H3 | 0.8039 | 0.4785 | 0.1208 | 0.03* | |
C4 | 0.6483 (2) | 0.1565 (3) | 0.22322 (15) | 0.0322 (8) | |
H4 | 0.6108 | 0.2112 | 0.1999 | 0.039* | |
C5 | 0.5867 (2) | 0.4604 (3) | 0.20265 (15) | 0.0265 (7) | |
H5 | 0.6221 | 0.5111 | 0.1751 | 0.032* | |
C6 | 0.9259 (2) | 0.1936 (3) | 0.31337 (14) | 0.0267 (7) | |
H6 | 0.8767 | 0.1415 | 0.3227 | 0.032* | |
C7 | 0.8651 (2) | 1.4998 (3) | 0.81427 (14) | 0.0222 (7) | |
H7 | 0.8063 | 1.5388 | 0.8191 | 0.027* | |
C8 | 0.8643 (2) | 1.1921 (3) | 0.65451 (14) | 0.0264 (7) | |
H8 | 0.8618 | 1.1323 | 0.6867 | 0.032* | |
C9 | 0.5895 (2) | 1.1678 (3) | 0.68706 (14) | 0.0215 (7) | |
H9 | 0.6399 | 1.1253 | 0.6674 | 0.026* | |
C10 | 0.6385 (2) | 1.3112 (3) | 0.89857 (15) | 0.0280 (7) | |
H10 | 0.6395 | 1.2337 | 0.8909 | 0.034* | |
C11 | 0.8475 (2) | 1.1500 (3) | 0.84557 (14) | 0.0217 (7) | |
H11 | 0.8808 | 1.2077 | 0.8693 | 0.026* | |
C12 | 0.6128 (2) | 1.4838 (3) | 0.67797 (15) | 0.0261 (7) | |
H12 | 0.5675 | 1.426 | 0.6709 | 0.031* | |
C13 | 0.6964 (2) | 0.4241 (3) | 0.50595 (15) | 0.0309 (8) | |
H13A | 0.728 | 0.4749 | 0.4736 | 0.046* | |
H13B | 0.7313 | 0.4237 | 0.5509 | 0.046* | |
H13C | 0.63 | 0.4482 | 0.5133 | 0.046* | |
C14 | 0.6664 (2) | 0.2227 (3) | 0.52163 (15) | 0.0301 (8) | |
H14A | 0.6713 | 0.1527 | 0.4961 | 0.045* | |
H14B | 0.5997 | 0.2342 | 0.5359 | 0.045* | |
H14C | 0.7082 | 0.2202 | 0.5633 | 0.045* | |
C15 | 0.8675 (3) | 0.7769 (3) | 0.32168 (16) | 0.0372 (8) | |
H15A | 0.8372 | 0.7584 | 0.3662 | 0.056* | |
H15B | 0.83 | 0.8344 | 0.2978 | 0.056* | |
H15C | 0.933 | 0.8038 | 0.3307 | 0.056* | |
C16 | 0.9150 (3) | 0.6931 (3) | 0.20975 (17) | 0.0490 (11) | |
H16A | 0.9334 | 0.6205 | 0.1915 | 0.074* | |
H16B | 0.9723 | 0.7398 | 0.2143 | 0.074* | |
H16C | 0.8689 | 0.7279 | 0.1774 | 0.074* | |
C17 | 0.8497 (2) | 0.4547 (3) | −0.00859 (15) | 0.0348 (8) | |
H17A | 0.8457 | 0.5289 | 0.0116 | 0.052* | |
H17B | 0.8034 | 0.4481 | −0.0475 | 0.052* | |
H17C | 0.9149 | 0.4419 | −0.0258 | 0.052* | |
C18 | 0.8335 (2) | 0.2570 (3) | 0.02598 (15) | 0.0310 (8) | |
H18A | 0.818 | 0.2111 | 0.0666 | 0.047* | |
H18B | 0.8988 | 0.2403 | 0.0105 | 0.047* | |
H18C | 0.7877 | 0.2416 | −0.0122 | 0.047* | |
C19 | 0.5446 (3) | 0.0205 (4) | 0.16736 (17) | 0.0452 (10) | |
H19A | 0.5137 | 0.0866 | 0.1478 | 0.068* | |
H19B | 0.4977 | −0.0212 | 0.1947 | 0.068* | |
H19C | 0.5682 | −0.0258 | 0.1291 | 0.068* | |
C20 | 0.6821 (4) | −0.0339 (4) | 0.2432 (3) | 0.0737 (15) | |
H20A | 0.7411 | −0.0024 | 0.2635 | 0.111* | |
H20B | 0.6988 | −0.0878 | 0.207 | 0.111* | |
H20C | 0.6456 | −0.0707 | 0.2801 | 0.111* | |
C21 | 0.4344 (2) | 0.3796 (3) | 0.23331 (17) | 0.0351 (8) | |
H21A | 0.4756 | 0.3356 | 0.2646 | 0.053* | |
H21B | 0.399 | 0.3304 | 0.2013 | 0.053* | |
H21C | 0.3886 | 0.422 | 0.2612 | 0.053* | |
C22 | 0.4440 (3) | 0.5263 (3) | 0.14236 (16) | 0.0393 (9) | |
H22A | 0.491 | 0.5733 | 0.1189 | 0.059* | |
H22B | 0.3974 | 0.5726 | 0.1668 | 0.059* | |
H22C | 0.4103 | 0.4806 | 0.1075 | 0.059* | |
C23 | 1.0927 (3) | 0.2477 (3) | 0.32209 (19) | 0.0449 (10) | |
H23A | 1.0657 | 0.3191 | 0.3076 | 0.067* | |
H23B | 1.1356 | 0.2202 | 0.2857 | 0.067* | |
H23C | 1.1289 | 0.2568 | 0.3661 | 0.067* | |
C24 | 1.0394 (2) | 0.0631 (3) | 0.36463 (16) | 0.0326 (8) | |
H24A | 0.9806 | 0.0202 | 0.372 | 0.049* | |
H24B | 1.0717 | 0.0761 | 0.4098 | 0.049* | |
H24C | 1.0823 | 0.022 | 0.3337 | 0.049* | |
C25 | 1.0383 (2) | 1.4967 (3) | 0.82623 (18) | 0.0353 (8) | |
H25A | 1.0538 | 1.4601 | 0.8708 | 0.053* | |
H25B | 1.088 | 1.5515 | 0.8158 | 0.053* | |
H25C | 1.0356 | 1.4416 | 0.7886 | 0.053* | |
C26 | 0.9455 (3) | 1.6619 (3) | 0.86089 (17) | 0.0364 (8) | |
H26A | 0.8796 | 1.6905 | 0.8611 | 0.055* | |
H26B | 0.9859 | 1.7104 | 0.8325 | 0.055* | |
H26C | 0.9709 | 1.6594 | 0.909 | 0.055* | |
C27 | 0.9261 (3) | 1.2662 (4) | 0.54552 (16) | 0.0446 (10) | |
H27A | 0.8965 | 1.2402 | 0.5017 | 0.067* | |
H27B | 0.9941 | 1.2832 | 0.5377 | 0.067* | |
H27C | 0.8929 | 1.3329 | 0.5614 | 0.067* | |
C28 | 0.9673 (3) | 1.0755 (3) | 0.58489 (18) | 0.0402 (9) | |
H28A | 0.9639 | 1.0281 | 0.6264 | 0.06* | |
H28B | 1.0348 | 1.0897 | 0.5738 | 0.06* | |
H28C | 0.9357 | 1.0386 | 0.5451 | 0.06* | |
C29 | 0.4197 (2) | 1.2044 (3) | 0.69692 (16) | 0.0335 (8) | |
H29A | 0.4411 | 1.2478 | 0.7376 | 0.05* | |
H29B | 0.3687 | 1.1534 | 0.711 | 0.05* | |
H29C | 0.3949 | 1.2543 | 0.6605 | 0.05* | |
C30 | 0.4786 (3) | 1.0575 (3) | 0.61658 (16) | 0.0336 (8) | |
H30A | 0.538 | 1.0195 | 0.6036 | 0.05* | |
H30B | 0.4501 | 1.0928 | 0.575 | 0.05* | |
H30C | 0.4331 | 1.0039 | 0.6357 | 0.05* | |
C31 | 0.5669 (3) | 1.2681 (3) | 1.00996 (16) | 0.0426 (9) | |
H31A | 0.5802 | 1.1927 | 0.9943 | 0.064* | |
H31B | 0.4974 | 1.2777 | 1.0155 | 0.064* | |
H31C | 0.5996 | 1.2814 | 1.055 | 0.064* | |
C32 | 0.5930 (2) | 1.4634 (3) | 0.97480 (16) | 0.0319 (8) | |
H32A | 0.6195 | 1.5076 | 0.9366 | 0.048* | |
H32B | 0.6286 | 1.4792 | 1.0183 | 0.048* | |
H32C | 0.525 | 1.4819 | 0.9808 | 0.048* | |
C33 | 0.9445 (2) | 1.0214 (3) | 0.91339 (17) | 0.0357 (8) | |
H33A | 0.9753 | 1.0896 | 0.9299 | 0.053* | |
H33B | 0.9932 | 0.9723 | 0.8936 | 0.053* | |
H33C | 0.9133 | 0.9845 | 0.9528 | 0.053* | |
C34 | 0.8256 (3) | 0.9547 (3) | 0.82497 (18) | 0.0397 (9) | |
H34A | 0.7817 | 0.9188 | 0.8577 | 0.06* | |
H34B | 0.8743 | 0.9015 | 0.81 | 0.06* | |
H34C | 0.7893 | 0.9811 | 0.784 | 0.06* | |
C35 | 0.6597 (3) | 1.6713 (3) | 0.6623 (2) | 0.0445 (10) | |
H35A | 0.6821 | 1.6748 | 0.7112 | 0.067* | |
H35B | 0.629 | 1.7414 | 0.6494 | 0.067* | |
H35C | 0.7146 | 1.6579 | 0.6317 | 0.067* | |
C36 | 0.5015 (3) | 1.6054 (3) | 0.61609 (19) | 0.0461 (10) | |
H36A | 0.463 | 1.5378 | 0.613 | 0.069* | |
H36B | 0.5164 | 1.6313 | 0.5688 | 0.069* | |
H36C | 0.4653 | 1.6624 | 0.6408 | 0.069* | |
Cl1 | 0.74143 (6) | 0.94684 (7) | 0.61804 (4) | 0.02643 (17) | |
Cl2 | 0.56361 (6) | 0.85070 (8) | 0.47790 (5) | 0.0446 (2) | |
Cl3 | 0.79950 (6) | 0.70140 (7) | 0.49709 (4) | 0.0337 (2) | |
Cl4 | 0.79452 (6) | 0.99595 (7) | 0.42590 (4) | 0.0358 (2) | |
Cl5 | 0.69110 (6) | 0.72206 (7) | 0.91204 (4) | 0.03189 (19) | |
Cl6 | 0.71020 (6) | 0.98827 (7) | 1.01735 (4) | 0.0362 (2) | |
Cl7 | 0.66686 (7) | 0.71025 (8) | 1.11072 (4) | 0.0464 (2) | |
Cl8 | 0.90956 (6) | 0.77548 (7) | 1.03258 (4) | 0.02854 (18) | |
Mg1 | 0.77048 (7) | 0.34865 (9) | 0.26369 (5) | 0.0222 (2) | |
Mg2 | 0.73836 (7) | 1.32107 (8) | 0.75729 (5) | 0.0210 (2) | |
Mg3 | 0.72522 (7) | 0.87406 (8) | 0.50494 (5) | 0.0218 (2) | |
Mg4 | 0.74307 (7) | 0.80002 (9) | 1.01856 (5) | 0.0244 (2) | |
N1 | 0.69617 (18) | 0.3133 (2) | 0.47637 (11) | 0.0233 (6) | |
N2 | 0.87117 (18) | 0.6799 (2) | 0.27807 (11) | 0.0233 (6) | |
N3 | 0.82734 (18) | 0.3726 (2) | 0.04525 (11) | 0.0231 (6) | |
N4 | 0.6246 (2) | 0.0530 (2) | 0.21246 (13) | 0.0313 (7) | |
N5 | 0.49349 (18) | 0.4552 (2) | 0.19284 (12) | 0.0257 (6) | |
N6 | 1.01466 (19) | 0.1687 (2) | 0.33238 (12) | 0.0275 (6) | |
N7 | 0.94572 (18) | 1.5513 (2) | 0.83131 (12) | 0.0236 (6) | |
N8 | 0.91861 (18) | 1.1804 (2) | 0.59891 (13) | 0.0298 (7) | |
N9 | 0.50044 (18) | 1.1419 (2) | 0.66970 (12) | 0.0244 (6) | |
N10 | 0.60194 (18) | 1.3466 (2) | 0.95799 (12) | 0.0257 (6) | |
N11 | 0.87269 (18) | 1.0478 (2) | 0.85963 (12) | 0.0231 (6) | |
N12 | 0.59102 (19) | 1.5824 (2) | 0.65442 (13) | 0.0265 (6) | |
O1 | 0.74461 (15) | 0.36827 (18) | 0.36835 (10) | 0.0282 (5) | |
O2 | 0.82860 (16) | 0.50255 (19) | 0.25731 (10) | 0.0304 (5) | |
O3 | 0.78873 (16) | 0.33448 (19) | 0.15719 (10) | 0.0317 (5) | |
O4 | 0.71564 (15) | 0.18888 (17) | 0.26131 (10) | 0.0254 (5) | |
O5 | 0.63180 (16) | 0.40271 (19) | 0.24605 (11) | 0.0311 (5) | |
O6 | 0.90270 (15) | 0.28161 (19) | 0.28383 (10) | 0.0302 (5) | |
O7 | 0.86158 (15) | 1.40273 (18) | 0.79214 (10) | 0.0243 (5) | |
O8 | 0.81567 (15) | 1.27627 (19) | 0.66794 (10) | 0.0281 (5) | |
O9 | 0.61223 (15) | 1.24448 (18) | 0.72763 (9) | 0.0250 (5) | |
O10 | 0.67198 (15) | 1.37135 (18) | 0.85166 (10) | 0.0256 (5) | |
O11 | 0.78276 (15) | 1.17601 (17) | 0.80318 (10) | 0.0258 (5) | |
O12 | 0.68966 (15) | 1.46176 (18) | 0.70919 (10) | 0.0260 (5) |
U11 | U22 | U33 | U12 | U13 | U23 | |
C1 | 0.0211 (16) | 0.0261 (18) | 0.0209 (15) | 0.0023 (14) | −0.0029 (12) | 0.0003 (13) |
C2 | 0.0236 (18) | 0.032 (2) | 0.0215 (16) | 0.0056 (15) | 0.0016 (13) | 0.0028 (14) |
C3 | 0.0239 (18) | 0.0267 (18) | 0.0246 (16) | −0.0045 (14) | 0.0000 (12) | −0.0035 (14) |
C4 | 0.037 (2) | 0.036 (2) | 0.0229 (16) | 0.0010 (17) | −0.0008 (14) | 0.0022 (15) |
C5 | 0.0311 (19) | 0.0236 (18) | 0.0247 (16) | 0.0007 (15) | 0.0030 (13) | −0.0004 (13) |
C6 | 0.0251 (19) | 0.034 (2) | 0.0212 (15) | −0.0022 (16) | 0.0010 (12) | −0.0033 (14) |
C7 | 0.0257 (18) | 0.0208 (18) | 0.0199 (14) | −0.0002 (15) | 0.0016 (12) | 0.0009 (13) |
C8 | 0.0214 (17) | 0.035 (2) | 0.0228 (16) | −0.0061 (16) | −0.0019 (12) | −0.0042 (14) |
C9 | 0.0240 (18) | 0.0212 (17) | 0.0195 (15) | 0.0022 (14) | 0.0044 (12) | 0.0059 (13) |
C10 | 0.0287 (19) | 0.0252 (19) | 0.0302 (17) | −0.0026 (15) | −0.0005 (14) | −0.0064 (14) |
C11 | 0.0251 (18) | 0.0222 (18) | 0.0177 (14) | −0.0015 (14) | 0.0039 (12) | −0.0016 (13) |
C12 | 0.032 (2) | 0.0201 (18) | 0.0258 (15) | −0.0016 (15) | 0.0005 (13) | 0.0005 (13) |
C13 | 0.036 (2) | 0.033 (2) | 0.0235 (16) | −0.0004 (16) | 0.0024 (14) | −0.0026 (14) |
C14 | 0.0307 (19) | 0.037 (2) | 0.0227 (16) | 0.0005 (16) | 0.0015 (13) | 0.0096 (14) |
C15 | 0.053 (2) | 0.0265 (19) | 0.0320 (17) | 0.0043 (18) | 0.0054 (16) | −0.0038 (15) |
C16 | 0.075 (3) | 0.038 (2) | 0.0344 (19) | −0.021 (2) | 0.0251 (18) | −0.0081 (17) |
C17 | 0.034 (2) | 0.046 (2) | 0.0246 (16) | −0.0081 (18) | 0.0021 (13) | 0.0099 (16) |
C18 | 0.031 (2) | 0.036 (2) | 0.0253 (16) | 0.0020 (16) | 0.0007 (13) | −0.0025 (14) |
C19 | 0.034 (2) | 0.060 (3) | 0.041 (2) | −0.012 (2) | −0.0086 (16) | −0.0141 (19) |
C20 | 0.090 (4) | 0.032 (3) | 0.098 (3) | −0.014 (3) | −0.049 (3) | 0.005 (2) |
C21 | 0.0273 (19) | 0.038 (2) | 0.0395 (18) | −0.0027 (17) | 0.0005 (14) | 0.0022 (16) |
C22 | 0.036 (2) | 0.048 (2) | 0.0336 (18) | 0.0140 (19) | −0.0047 (15) | 0.0056 (16) |
C23 | 0.033 (2) | 0.041 (2) | 0.060 (2) | −0.0093 (18) | −0.0094 (17) | 0.0130 (19) |
C24 | 0.034 (2) | 0.032 (2) | 0.0318 (18) | 0.0038 (16) | −0.0025 (14) | 0.0031 (15) |
C25 | 0.028 (2) | 0.029 (2) | 0.049 (2) | 0.0007 (17) | −0.0058 (15) | −0.0020 (17) |
C26 | 0.039 (2) | 0.029 (2) | 0.0413 (19) | −0.0061 (17) | 0.0083 (15) | −0.0127 (16) |
C27 | 0.030 (2) | 0.071 (3) | 0.0322 (18) | 0.005 (2) | 0.0060 (14) | 0.0052 (19) |
C28 | 0.030 (2) | 0.046 (2) | 0.045 (2) | −0.0004 (18) | 0.0066 (16) | −0.0164 (17) |
C29 | 0.0230 (18) | 0.041 (2) | 0.0366 (18) | 0.0016 (17) | −0.0001 (13) | −0.0037 (16) |
C30 | 0.041 (2) | 0.030 (2) | 0.0293 (17) | −0.0114 (17) | −0.0014 (14) | −0.0058 (14) |
C31 | 0.050 (2) | 0.043 (2) | 0.0353 (19) | −0.008 (2) | 0.0130 (16) | 0.0002 (17) |
C32 | 0.035 (2) | 0.029 (2) | 0.0317 (17) | 0.0073 (16) | 0.0017 (14) | −0.0055 (14) |
C33 | 0.030 (2) | 0.037 (2) | 0.0395 (18) | −0.0028 (17) | −0.0059 (15) | 0.0145 (16) |
C34 | 0.045 (2) | 0.0236 (19) | 0.050 (2) | −0.0010 (18) | −0.0105 (17) | 0.0050 (16) |
C35 | 0.045 (2) | 0.026 (2) | 0.063 (2) | −0.0001 (18) | 0.0156 (18) | 0.0079 (18) |
C36 | 0.048 (3) | 0.048 (3) | 0.042 (2) | 0.016 (2) | −0.0143 (18) | 0.0055 (18) |
Cl1 | 0.0306 (4) | 0.0239 (4) | 0.0248 (4) | 0.0004 (4) | 0.0017 (3) | −0.0036 (3) |
Cl2 | 0.0257 (5) | 0.0494 (6) | 0.0584 (5) | −0.0019 (4) | −0.0066 (4) | −0.0119 (5) |
Cl3 | 0.0468 (5) | 0.0226 (4) | 0.0319 (4) | 0.0087 (4) | 0.0050 (3) | −0.0003 (3) |
Cl4 | 0.0527 (6) | 0.0246 (5) | 0.0305 (4) | −0.0026 (4) | 0.0132 (4) | 0.0031 (3) |
Cl5 | 0.0334 (5) | 0.0309 (5) | 0.0313 (4) | −0.0042 (4) | −0.0016 (3) | 0.0002 (3) |
Cl6 | 0.0408 (5) | 0.0233 (4) | 0.0447 (5) | 0.0050 (4) | 0.0030 (4) | −0.0005 (4) |
Cl7 | 0.0564 (6) | 0.0444 (6) | 0.0389 (5) | −0.0129 (5) | 0.0178 (4) | 0.0080 (4) |
Cl8 | 0.0272 (4) | 0.0331 (5) | 0.0254 (4) | 0.0037 (4) | 0.0009 (3) | 0.0000 (3) |
Mg1 | 0.0247 (6) | 0.0239 (6) | 0.0180 (5) | −0.0021 (5) | 0.0010 (4) | 0.0024 (4) |
Mg2 | 0.0241 (6) | 0.0203 (6) | 0.0184 (5) | 0.0015 (4) | −0.0014 (4) | 0.0003 (4) |
Mg3 | 0.0241 (6) | 0.0194 (6) | 0.0219 (5) | 0.0007 (5) | 0.0015 (4) | −0.0009 (4) |
Mg4 | 0.0256 (6) | 0.0224 (6) | 0.0253 (5) | −0.0003 (5) | 0.0037 (4) | 0.0027 (4) |
N1 | 0.0262 (15) | 0.0258 (15) | 0.0180 (12) | 0.0021 (12) | 0.0021 (10) | 0.0031 (10) |
N2 | 0.0291 (15) | 0.0221 (15) | 0.0188 (12) | −0.0003 (12) | 0.0034 (10) | −0.0015 (10) |
N3 | 0.0236 (15) | 0.0291 (16) | 0.0165 (12) | −0.0011 (12) | 0.0001 (9) | 0.0040 (11) |
N4 | 0.0298 (17) | 0.0332 (18) | 0.0309 (15) | −0.0117 (14) | −0.0039 (12) | −0.0046 (12) |
N5 | 0.0242 (15) | 0.0268 (15) | 0.0261 (13) | 0.0024 (13) | −0.0002 (10) | 0.0016 (11) |
N6 | 0.0258 (15) | 0.0286 (16) | 0.0280 (14) | −0.0021 (13) | −0.0004 (11) | 0.0004 (12) |
N7 | 0.0263 (15) | 0.0219 (15) | 0.0226 (13) | −0.0003 (12) | 0.0012 (11) | −0.0009 (11) |
N8 | 0.0220 (15) | 0.0392 (18) | 0.0283 (14) | −0.0009 (13) | 0.0022 (11) | −0.0066 (12) |
N9 | 0.0251 (16) | 0.0258 (15) | 0.0224 (13) | −0.0027 (12) | 0.0023 (10) | −0.0024 (11) |
N10 | 0.0249 (15) | 0.0276 (16) | 0.0247 (13) | −0.0016 (12) | 0.0032 (10) | −0.0023 (11) |
N11 | 0.0212 (15) | 0.0201 (15) | 0.0280 (13) | 0.0005 (12) | −0.0014 (10) | 0.0041 (11) |
N12 | 0.0300 (16) | 0.0228 (15) | 0.0268 (14) | 0.0017 (12) | 0.0026 (11) | 0.0030 (11) |
O1 | 0.0352 (13) | 0.0292 (13) | 0.0202 (10) | −0.0051 (11) | 0.0032 (9) | 0.0049 (9) |
O2 | 0.0410 (14) | 0.0260 (13) | 0.0243 (11) | −0.0062 (11) | 0.0044 (9) | 0.0023 (10) |
O3 | 0.0384 (14) | 0.0369 (14) | 0.0198 (10) | −0.0086 (11) | 0.0046 (9) | 0.0023 (10) |
O4 | 0.0289 (13) | 0.0253 (13) | 0.0221 (10) | −0.0042 (10) | −0.0044 (9) | −0.0006 (9) |
O5 | 0.0294 (13) | 0.0315 (13) | 0.0325 (12) | 0.0030 (11) | −0.0032 (9) | 0.0076 (10) |
O6 | 0.0284 (13) | 0.0304 (14) | 0.0318 (11) | 0.0007 (11) | −0.0015 (9) | 0.0037 (10) |
O7 | 0.0270 (13) | 0.0221 (12) | 0.0238 (10) | −0.0005 (10) | −0.0012 (9) | 0.0005 (9) |
O8 | 0.0283 (12) | 0.0336 (14) | 0.0222 (10) | 0.0038 (11) | −0.0002 (9) | −0.0051 (10) |
O9 | 0.0296 (13) | 0.0232 (12) | 0.0222 (10) | −0.0011 (10) | −0.0025 (9) | −0.0020 (9) |
O10 | 0.0274 (12) | 0.0268 (13) | 0.0227 (10) | 0.0001 (10) | 0.0005 (9) | −0.0015 (9) |
O11 | 0.0264 (12) | 0.0228 (12) | 0.0280 (11) | 0.0046 (10) | −0.0023 (9) | 0.0038 (9) |
O12 | 0.0248 (12) | 0.0263 (13) | 0.0267 (11) | 0.0027 (10) | −0.0036 (9) | 0.0029 (9) |
C1—O1 | 1.245 (3) | C23—N6 | 1.461 (4) |
C1—N1 | 1.323 (3) | C23—H23A | 0.98 |
C1—H1 | 0.95 | C23—H23B | 0.98 |
C2—O2 | 1.241 (4) | C23—H23C | 0.98 |
C2—N2 | 1.314 (4) | C24—N6 | 1.458 (4) |
C2—H2 | 0.95 | C24—H24A | 0.98 |
C3—O3 | 1.243 (4) | C24—H24B | 0.98 |
C3—N3 | 1.320 (4) | C24—H24C | 0.98 |
C3—H3 | 0.95 | C25—N7 | 1.452 (4) |
C4—O4 | 1.242 (4) | C25—H25A | 0.98 |
C4—N4 | 1.311 (4) | C25—H25B | 0.98 |
C4—H4 | 0.95 | C25—H25C | 0.98 |
C5—O5 | 1.246 (4) | C26—N7 | 1.453 (4) |
C5—N5 | 1.309 (4) | C26—H26A | 0.98 |
C5—H5 | 0.95 | C26—H26B | 0.98 |
C6—O6 | 1.246 (4) | C26—H26C | 0.98 |
C6—N6 | 1.317 (4) | C27—N8 | 1.460 (5) |
C6—H6 | 0.95 | C27—H27A | 0.98 |
C7—O7 | 1.249 (4) | C27—H27B | 0.98 |
C7—N7 | 1.320 (4) | C27—H27C | 0.98 |
C7—H7 | 0.95 | C28—N8 | 1.465 (4) |
C8—O8 | 1.251 (4) | C28—H28A | 0.98 |
C8—N8 | 1.318 (4) | C28—H28B | 0.98 |
C8—H8 | 0.95 | C28—H28C | 0.98 |
C9—O9 | 1.247 (4) | C29—N9 | 1.456 (4) |
C9—N9 | 1.316 (4) | C29—H29A | 0.98 |
C9—H9 | 0.95 | C29—H29B | 0.98 |
C10—O10 | 1.248 (4) | C29—H29C | 0.98 |
C10—N10 | 1.320 (4) | C30—N9 | 1.468 (4) |
C10—H10 | 0.95 | C30—H30A | 0.98 |
C11—O11 | 1.243 (3) | C30—H30B | 0.98 |
C11—N11 | 1.313 (4) | C30—H30C | 0.98 |
C11—H11 | 0.95 | C31—N10 | 1.461 (4) |
C12—O12 | 1.246 (4) | C31—H31A | 0.98 |
C12—N12 | 1.309 (4) | C31—H31B | 0.98 |
C12—H12 | 0.95 | C31—H31C | 0.98 |
C13—N1 | 1.455 (4) | C32—N10 | 1.456 (4) |
C13—H13A | 0.98 | C32—H32A | 0.98 |
C13—H13B | 0.98 | C32—H32B | 0.98 |
C13—H13C | 0.98 | C32—H32C | 0.98 |
C14—N1 | 1.459 (4) | C33—N11 | 1.458 (4) |
C14—H14A | 0.98 | C33—H33A | 0.98 |
C14—H14B | 0.98 | C33—H33B | 0.98 |
C14—H14C | 0.98 | C33—H33C | 0.98 |
C15—N2 | 1.441 (4) | C34—N11 | 1.458 (4) |
C15—H15A | 0.98 | C34—H34A | 0.98 |
C15—H15B | 0.98 | C34—H34B | 0.98 |
C15—H15C | 0.98 | C34—H34C | 0.98 |
C16—N2 | 1.455 (4) | C35—N12 | 1.445 (4) |
C16—H16A | 0.98 | C35—H35A | 0.98 |
C16—H16B | 0.98 | C35—H35B | 0.98 |
C16—H16C | 0.98 | C35—H35C | 0.98 |
C17—N3 | 1.465 (4) | C36—N12 | 1.462 (4) |
C17—H17A | 0.98 | C36—H36A | 0.98 |
C17—H17B | 0.98 | C36—H36B | 0.98 |
C17—H17C | 0.98 | C36—H36C | 0.98 |
C18—N3 | 1.450 (4) | Cl1—Mg3 | 2.3392 (12) |
C18—H18A | 0.98 | Cl2—Mg3 | 2.3167 (14) |
C18—H18B | 0.98 | Cl3—Mg3 | 2.3374 (14) |
C18—H18C | 0.98 | Cl4—Mg3 | 2.3274 (13) |
C19—N4 | 1.453 (4) | Cl5—Mg4 | 2.3467 (13) |
C19—H19A | 0.98 | Cl6—Mg4 | 2.3248 (15) |
C19—H19B | 0.98 | Cl7—Mg4 | 2.3330 (13) |
C19—H19C | 0.98 | Cl8—Mg4 | 2.3460 (13) |
C20—N4 | 1.442 (5) | Mg1—O2 | 2.035 (2) |
C20—H20A | 0.98 | Mg1—O6 | 2.042 (2) |
C20—H20B | 0.98 | Mg1—O1 | 2.047 (2) |
C20—H20C | 0.98 | Mg1—O3 | 2.058 (2) |
C21—N5 | 1.458 (4) | Mg1—O5 | 2.060 (2) |
C21—H21A | 0.98 | Mg1—O4 | 2.080 (2) |
C21—H21B | 0.98 | Mg2—O12 | 2.046 (2) |
C21—H21C | 0.98 | Mg2—O11 | 2.054 (2) |
C22—N5 | 1.458 (4) | Mg2—O9 | 2.057 (2) |
C22—H22A | 0.98 | Mg2—O7 | 2.080 (2) |
C22—H22B | 0.98 | Mg2—O8 | 2.098 (2) |
C22—H22C | 0.98 | Mg2—O10 | 2.123 (2) |
O1—C1—N1 | 124.8 (3) | N9—C29—H29C | 109.5 |
O1—C1—H1 | 117.6 | H29A—C29—H29C | 109.5 |
N1—C1—H1 | 117.6 | H29B—C29—H29C | 109.5 |
O2—C2—N2 | 124.4 (3) | N9—C30—H30A | 109.5 |
O2—C2—H2 | 117.8 | N9—C30—H30B | 109.5 |
N2—C2—H2 | 117.8 | H30A—C30—H30B | 109.5 |
O3—C3—N3 | 123.3 (3) | N9—C30—H30C | 109.5 |
O3—C3—H3 | 118.4 | H30A—C30—H30C | 109.5 |
N3—C3—H3 | 118.4 | H30B—C30—H30C | 109.5 |
O4—C4—N4 | 125.4 (3) | N10—C31—H31A | 109.5 |
O4—C4—H4 | 117.3 | N10—C31—H31B | 109.5 |
N4—C4—H4 | 117.3 | H31A—C31—H31B | 109.5 |
O5—C5—N5 | 123.8 (3) | N10—C31—H31C | 109.5 |
O5—C5—H5 | 118.1 | H31A—C31—H31C | 109.5 |
N5—C5—H5 | 118.1 | H31B—C31—H31C | 109.5 |
O6—C6—N6 | 123.8 (3) | N10—C32—H32A | 109.5 |
O6—C6—H6 | 118.1 | N10—C32—H32B | 109.5 |
N6—C6—H6 | 118.1 | H32A—C32—H32B | 109.5 |
O7—C7—N7 | 123.9 (3) | N10—C32—H32C | 109.5 |
O7—C7—H7 | 118.1 | H32A—C32—H32C | 109.5 |
N7—C7—H7 | 118.1 | H32B—C32—H32C | 109.5 |
O8—C8—N8 | 124.7 (3) | N11—C33—H33A | 109.5 |
O8—C8—H8 | 117.7 | N11—C33—H33B | 109.5 |
N8—C8—H8 | 117.7 | H33A—C33—H33B | 109.5 |
O9—C9—N9 | 124.3 (3) | N11—C33—H33C | 109.5 |
O9—C9—H9 | 117.8 | H33A—C33—H33C | 109.5 |
N9—C9—H9 | 117.8 | H33B—C33—H33C | 109.5 |
O10—C10—N10 | 125.3 (3) | N11—C34—H34A | 109.5 |
O10—C10—H10 | 117.4 | N11—C34—H34B | 109.5 |
N10—C10—H10 | 117.4 | H34A—C34—H34B | 109.5 |
O11—C11—N11 | 124.2 (3) | N11—C34—H34C | 109.5 |
O11—C11—H11 | 117.9 | H34A—C34—H34C | 109.5 |
N11—C11—H11 | 117.9 | H34B—C34—H34C | 109.5 |
O12—C12—N12 | 123.5 (3) | N12—C35—H35A | 109.5 |
O12—C12—H12 | 118.2 | N12—C35—H35B | 109.5 |
N12—C12—H12 | 118.2 | H35A—C35—H35B | 109.5 |
N1—C13—H13A | 109.5 | N12—C35—H35C | 109.5 |
N1—C13—H13B | 109.5 | H35A—C35—H35C | 109.5 |
H13A—C13—H13B | 109.5 | H35B—C35—H35C | 109.5 |
N1—C13—H13C | 109.5 | N12—C36—H36A | 109.5 |
H13A—C13—H13C | 109.5 | N12—C36—H36B | 109.5 |
H13B—C13—H13C | 109.5 | H36A—C36—H36B | 109.5 |
N1—C14—H14A | 109.5 | N12—C36—H36C | 109.5 |
N1—C14—H14B | 109.5 | H36A—C36—H36C | 109.5 |
H14A—C14—H14B | 109.5 | H36B—C36—H36C | 109.5 |
N1—C14—H14C | 109.5 | O2—Mg1—O6 | 91.03 (10) |
H14A—C14—H14C | 109.5 | O2—Mg1—O1 | 91.54 (9) |
H14B—C14—H14C | 109.5 | O6—Mg1—O1 | 91.79 (9) |
N2—C15—H15A | 109.5 | O2—Mg1—O3 | 87.90 (9) |
N2—C15—H15B | 109.5 | O6—Mg1—O3 | 91.77 (9) |
H15A—C15—H15B | 109.5 | O1—Mg1—O3 | 176.40 (11) |
N2—C15—H15C | 109.5 | O2—Mg1—O5 | 94.07 (10) |
H15A—C15—H15C | 109.5 | O6—Mg1—O5 | 174.78 (11) |
H15B—C15—H15C | 109.5 | O1—Mg1—O5 | 86.96 (9) |
N2—C16—H16A | 109.5 | O3—Mg1—O5 | 89.53 (9) |
N2—C16—H16B | 109.5 | O2—Mg1—O4 | 174.92 (9) |
H16A—C16—H16B | 109.5 | O6—Mg1—O4 | 87.90 (10) |
N2—C16—H16C | 109.5 | O1—Mg1—O4 | 93.46 (9) |
H16A—C16—H16C | 109.5 | O3—Mg1—O4 | 87.17 (9) |
H16B—C16—H16C | 109.5 | O5—Mg1—O4 | 87.12 (9) |
N3—C17—H17A | 109.5 | O12—Mg2—O11 | 177.49 (10) |
N3—C17—H17B | 109.5 | O12—Mg2—O9 | 88.60 (9) |
H17A—C17—H17B | 109.5 | O11—Mg2—O9 | 89.00 (9) |
N3—C17—H17C | 109.5 | O12—Mg2—O7 | 90.82 (9) |
H17A—C17—H17C | 109.5 | O11—Mg2—O7 | 91.62 (9) |
H17B—C17—H17C | 109.5 | O9—Mg2—O7 | 176.63 (9) |
N3—C18—H18A | 109.5 | O12—Mg2—O8 | 91.20 (9) |
N3—C18—H18B | 109.5 | O11—Mg2—O8 | 88.33 (9) |
H18A—C18—H18B | 109.5 | O9—Mg2—O8 | 95.95 (9) |
N3—C18—H18C | 109.5 | O7—Mg2—O8 | 87.38 (9) |
H18A—C18—H18C | 109.5 | O12—Mg2—O10 | 89.81 (9) |
H18B—C18—H18C | 109.5 | O11—Mg2—O10 | 90.87 (9) |
N4—C19—H19A | 109.5 | O9—Mg2—O10 | 89.10 (9) |
N4—C19—H19B | 109.5 | O7—Mg2—O10 | 87.58 (9) |
H19A—C19—H19B | 109.5 | O8—Mg2—O10 | 174.87 (10) |
N4—C19—H19C | 109.5 | Cl2—Mg3—Cl4 | 109.97 (5) |
H19A—C19—H19C | 109.5 | Cl2—Mg3—Cl3 | 107.74 (5) |
H19B—C19—H19C | 109.5 | Cl4—Mg3—Cl3 | 109.80 (5) |
N4—C20—H20A | 109.5 | Cl2—Mg3—Cl1 | 109.47 (5) |
N4—C20—H20B | 109.5 | Cl4—Mg3—Cl1 | 108.84 (5) |
H20A—C20—H20B | 109.5 | Cl3—Mg3—Cl1 | 111.01 (5) |
N4—C20—H20C | 109.5 | Cl6—Mg4—Cl7 | 111.91 (5) |
H20A—C20—H20C | 109.5 | Cl6—Mg4—Cl8 | 108.60 (5) |
H20B—C20—H20C | 109.5 | Cl7—Mg4—Cl8 | 108.18 (5) |
N5—C21—H21A | 109.5 | Cl6—Mg4—Cl5 | 109.11 (5) |
N5—C21—H21B | 109.5 | Cl7—Mg4—Cl5 | 109.12 (5) |
H21A—C21—H21B | 109.5 | Cl8—Mg4—Cl5 | 109.91 (5) |
N5—C21—H21C | 109.5 | C1—N1—C13 | 121.4 (3) |
H21A—C21—H21C | 109.5 | C1—N1—C14 | 121.0 (3) |
H21B—C21—H21C | 109.5 | C13—N1—C14 | 117.6 (2) |
N5—C22—H22A | 109.5 | C2—N2—C15 | 123.0 (2) |
N5—C22—H22B | 109.5 | C2—N2—C16 | 120.3 (3) |
H22A—C22—H22B | 109.5 | C15—N2—C16 | 116.5 (3) |
N5—C22—H22C | 109.5 | C3—N3—C18 | 120.7 (3) |
H22A—C22—H22C | 109.5 | C3—N3—C17 | 121.6 (3) |
H22B—C22—H22C | 109.5 | C18—N3—C17 | 117.6 (2) |
N6—C23—H23A | 109.5 | C4—N4—C20 | 119.8 (3) |
N6—C23—H23B | 109.5 | C4—N4—C19 | 122.7 (3) |
H23A—C23—H23B | 109.5 | C20—N4—C19 | 117.4 (3) |
N6—C23—H23C | 109.5 | C5—N5—C21 | 121.3 (3) |
H23A—C23—H23C | 109.5 | C5—N5—C22 | 121.6 (3) |
H23B—C23—H23C | 109.5 | C21—N5—C22 | 117.1 (3) |
N6—C24—H24A | 109.5 | C6—N6—C24 | 122.1 (3) |
N6—C24—H24B | 109.5 | C6—N6—C23 | 120.5 (3) |
H24A—C24—H24B | 109.5 | C24—N6—C23 | 117.3 (3) |
N6—C24—H24C | 109.5 | C7—N7—C25 | 121.3 (3) |
H24A—C24—H24C | 109.5 | C7—N7—C26 | 121.7 (3) |
H24B—C24—H24C | 109.5 | C25—N7—C26 | 116.9 (3) |
N7—C25—H25A | 109.5 | C8—N8—C27 | 122.1 (3) |
N7—C25—H25B | 109.5 | C8—N8—C28 | 120.7 (3) |
H25A—C25—H25B | 109.5 | C27—N8—C28 | 116.9 (3) |
N7—C25—H25C | 109.5 | C9—N9—C29 | 120.9 (3) |
H25A—C25—H25C | 109.5 | C9—N9—C30 | 121.7 (3) |
H25B—C25—H25C | 109.5 | C29—N9—C30 | 117.0 (3) |
N7—C26—H26A | 109.5 | C10—N10—C32 | 122.7 (3) |
N7—C26—H26B | 109.5 | C10—N10—C31 | 120.5 (3) |
H26A—C26—H26B | 109.5 | C32—N10—C31 | 116.9 (3) |
N7—C26—H26C | 109.5 | C11—N11—C34 | 121.3 (3) |
H26A—C26—H26C | 109.5 | C11—N11—C33 | 122.0 (3) |
H26B—C26—H26C | 109.5 | C34—N11—C33 | 116.7 (3) |
N8—C27—H27A | 109.5 | C12—N12—C35 | 119.6 (3) |
N8—C27—H27B | 109.5 | C12—N12—C36 | 122.4 (3) |
H27A—C27—H27B | 109.5 | C35—N12—C36 | 117.9 (3) |
N8—C27—H27C | 109.5 | C1—O1—Mg1 | 126.9 (2) |
H27A—C27—H27C | 109.5 | C2—O2—Mg1 | 135.7 (2) |
H27B—C27—H27C | 109.5 | C3—O3—Mg1 | 133.6 (2) |
N8—C28—H28A | 109.5 | C4—O4—Mg1 | 125.5 (2) |
N8—C28—H28B | 109.5 | C5—O5—Mg1 | 138.4 (2) |
H28A—C28—H28B | 109.5 | C6—O6—Mg1 | 130.7 (2) |
N8—C28—H28C | 109.5 | C7—O7—Mg2 | 125.7 (2) |
H28A—C28—H28C | 109.5 | C8—O8—Mg2 | 131.3 (2) |
H28B—C28—H28C | 109.5 | C9—O9—Mg2 | 135.6 (2) |
N9—C29—H29A | 109.5 | C10—O10—Mg2 | 127.6 (2) |
N9—C29—H29B | 109.5 | C11—O11—Mg2 | 134.9 (2) |
H29A—C29—H29B | 109.5 | C12—O12—Mg2 | 132.1 (2) |
O1—C1—N1—C13 | 1.0 (5) | O3—Mg1—O4—C4 | −54.3 (2) |
O1—C1—N1—C14 | 179.2 (3) | O5—Mg1—O4—C4 | 35.3 (2) |
O2—C2—N2—C15 | 175.6 (3) | N5—C5—O5—Mg1 | 159.1 (2) |
O2—C2—N2—C16 | 0.6 (5) | O2—Mg1—O5—C5 | 51.8 (3) |
O3—C3—N3—C18 | −1.2 (4) | O1—Mg1—O5—C5 | 143.1 (3) |
O3—C3—N3—C17 | −178.4 (3) | O3—Mg1—O5—C5 | −36.1 (3) |
O4—C4—N4—C20 | −3.5 (5) | O4—Mg1—O5—C5 | −123.3 (3) |
O4—C4—N4—C19 | 179.7 (3) | N6—C6—O6—Mg1 | −169.1 (2) |
O5—C5—N5—C21 | 0.2 (5) | O2—Mg1—O6—C6 | 157.0 (3) |
O5—C5—N5—C22 | 178.7 (3) | O1—Mg1—O6—C6 | 65.4 (3) |
O6—C6—N6—C24 | −177.8 (3) | O3—Mg1—O6—C6 | −115.1 (3) |
O6—C6—N6—C23 | 2.7 (5) | O4—Mg1—O6—C6 | −28.0 (3) |
O7—C7—N7—C25 | −0.9 (4) | N7—C7—O7—Mg2 | −175.02 (19) |
O7—C7—N7—C26 | −176.1 (3) | O12—Mg2—O7—C7 | 39.3 (2) |
O8—C8—N8—C27 | −1.2 (5) | O11—Mg2—O7—C7 | −141.3 (2) |
O8—C8—N8—C28 | −175.4 (3) | O8—Mg2—O7—C7 | 130.4 (2) |
O9—C9—N9—C29 | 1.0 (4) | O10—Mg2—O7—C7 | −50.5 (2) |
O9—C9—N9—C30 | 174.1 (3) | N8—C8—O8—Mg2 | −171.6 (2) |
O10—C10—N10—C32 | 2.4 (5) | O12—Mg2—O8—C8 | −176.3 (3) |
O10—C10—N10—C31 | −178.5 (3) | O11—Mg2—O8—C8 | 1.2 (3) |
O11—C11—N11—C34 | 0.6 (5) | O9—Mg2—O8—C8 | −87.6 (3) |
O11—C11—N11—C33 | −175.6 (3) | O7—Mg2—O8—C8 | 92.9 (3) |
O12—C12—N12—C35 | 2.0 (5) | N9—C9—O9—Mg2 | −170.8 (2) |
O12—C12—N12—C36 | 178.1 (3) | O12—Mg2—O9—C9 | 113.5 (3) |
N1—C1—O1—Mg1 | −174.3 (2) | O11—Mg2—O9—C9 | −65.7 (3) |
O2—Mg1—O1—C1 | −169.3 (2) | O8—Mg2—O9—C9 | 22.5 (3) |
O6—Mg1—O1—C1 | −78.2 (2) | O10—Mg2—O9—C9 | −156.6 (3) |
O5—Mg1—O1—C1 | 96.7 (2) | N10—C10—O10—Mg2 | 176.6 (2) |
O4—Mg1—O1—C1 | 9.8 (3) | O12—Mg2—O10—C10 | 149.9 (2) |
N2—C2—O2—Mg1 | −176.8 (2) | O11—Mg2—O10—C10 | −27.7 (2) |
O6—Mg1—O2—C2 | −104.6 (3) | O9—Mg2—O10—C10 | 61.3 (2) |
O1—Mg1—O2—C2 | −12.8 (3) | O7—Mg2—O10—C10 | −119.3 (2) |
O3—Mg1—O2—C2 | 163.7 (3) | N11—C11—O11—Mg2 | −168.7 (2) |
O5—Mg1—O2—C2 | 74.3 (3) | O9—Mg2—O11—C11 | −165.1 (3) |
N3—C3—O3—Mg1 | 170.9 (2) | O7—Mg2—O11—C11 | 11.6 (3) |
O2—Mg1—O3—C3 | −14.6 (3) | O8—Mg2—O11—C11 | 98.9 (3) |
O6—Mg1—O3—C3 | −105.6 (3) | O10—Mg2—O11—C11 | −76.0 (3) |
O5—Mg1—O3—C3 | 79.5 (3) | N12—C12—O12—Mg2 | 174.9 (2) |
O4—Mg1—O3—C3 | 166.6 (3) | O9—Mg2—O12—C12 | 1.7 (3) |
N4—C4—O4—Mg1 | 167.3 (2) | O7—Mg2—O12—C12 | −175.0 (3) |
O6—Mg1—O4—C4 | −146.2 (2) | O8—Mg2—O12—C12 | 97.6 (3) |
O1—Mg1—O4—C4 | 122.1 (2) | O10—Mg2—O12—C12 | −87.4 (3) |
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