Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229616018593/qs3059sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229616018593/qs3059Compound1sup2.hkl | |
Chemdraw file https://doi.org/10.1107/S2053229616018593/qs3059Compound1sup4.cdx | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229616018593/qs3059CompoundIIsup3.hkl | |
Chemdraw file https://doi.org/10.1107/S2053229616018593/qs3059CompoundIIsup5.cdx |
CCDC references: 1426502; 1426501
For both compounds, data collection: APEX2 (Bruker, 2008); cell refinement: APEX2 and SAINT (Bruker, 2008); data reduction: SAINT (Bruker, 2008) and XPREP (Sheldrick, 2003); program(s) used to solve structure: SHELXS2014 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015b); molecular graphics: CrystalMaker (CrystalMaker, 2010).
[Mg2(C19H22NO)2(C6H18NSi2)2] | Z = 1 |
Mr = 930.16 | F(000) = 504 |
Triclinic, P1 | Dx = 1.151 Mg m−3 |
Hall symbol: -P 1 | Mo Kα radiation, λ = 0.71073 Å |
a = 10.4898 (11) Å | Cell parameters from 9880 reflections |
b = 11.3067 (12) Å | θ = 2.2–28.3° |
c = 12.7370 (13) Å | µ = 0.17 mm−1 |
α = 76.033 (1)° | T = 120 K |
β = 66.454 (1)° | Plate, pale yellow |
γ = 81.772 (1)° | 0.32 × 0.28 × 0.12 mm |
V = 1342.1 (2) Å3 |
Bruker X8 APEXII CCD diffractometer | 5485 independent reflections |
Radiation source: fine-focus sealed tube | 4900 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.027 |
Detector resolution: 8.33 pixels mm-1 | θmax = 26.4°, θmin = 1.8° |
φ and ω scans | h = −13→13 |
Absorption correction: multi-scan [Blessing (1995) and SADABS (Bruker, 2008; Krause et al., 2015)] | k = −14→14 |
Tmin = 0.95, Tmax = 0.98 | l = −15→15 |
31120 measured reflections |
Refinement on F2 | 0 restraints |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.031 | H-atom parameters constrained |
wR(F2) = 0.103 | w = 1/[σ2(Fo2) + (0.047P)2] where P = (Fo2 + 2Fc2)/3 |
S = 1.59 | (Δ/σ)max < 0.001 |
5485 reflections | Δρmax = 0.32 e Å−3 |
290 parameters | Δρmin = −0.20 e Å−3 |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
x | y | z | Uiso*/Ueq | ||
Mg1 | 0.46802 (4) | 0.38473 (4) | 0.09838 (3) | 0.01378 (11) | |
O1 | 0.42473 (8) | 0.56590 (8) | 0.07456 (7) | 0.01461 (19) | |
N1 | 0.31637 (10) | 0.26956 (10) | 0.19366 (9) | 0.0160 (2) | |
N2 | 0.33855 (10) | 0.67594 (9) | −0.11961 (9) | 0.0143 (2) | |
Si1 | 0.27389 (3) | 0.18011 (3) | 0.12277 (3) | 0.01727 (11) | |
Si2 | 0.21224 (3) | 0.27877 (3) | 0.33493 (3) | 0.01727 (11) | |
C1 | 0.32446 (12) | 0.71594 (11) | −0.23202 (10) | 0.0161 (3) | |
C2 | 0.31568 (12) | 0.62781 (12) | −0.28952 (11) | 0.0173 (3) | |
C3 | 0.29985 (13) | 0.66848 (12) | −0.39636 (11) | 0.0211 (3) | |
H3 | 0.2939 | 0.6118 | −0.4361 | 0.025* | |
C4 | 0.29292 (14) | 0.79139 (13) | −0.44410 (12) | 0.0247 (3) | |
H4 | 0.2808 | 0.8170 | −0.5148 | 0.030* | |
C5 | 0.30400 (14) | 0.87639 (13) | −0.38663 (12) | 0.0234 (3) | |
H5 | 0.2999 | 0.9590 | −0.4197 | 0.028* | |
C6 | 0.32112 (13) | 0.84096 (12) | −0.28013 (11) | 0.0189 (3) | |
C7 | 0.31658 (13) | 0.49267 (12) | −0.23475 (11) | 0.0207 (3) | |
H7 | 0.3734 | 0.4792 | −0.1873 | 0.025* | |
C8 | 0.38043 (18) | 0.41085 (14) | −0.32508 (14) | 0.0347 (4) | |
H8A | 0.3180 | 0.4105 | −0.3632 | 0.052* | |
H8B | 0.3958 | 0.3292 | −0.2865 | 0.052* | |
H8C | 0.4675 | 0.4415 | −0.3821 | 0.052* | |
C9 | 0.16846 (15) | 0.45598 (14) | −0.15230 (14) | 0.0334 (4) | |
H9A | 0.1336 | 0.5022 | −0.0915 | 0.050* | |
H9B | 0.1702 | 0.3705 | −0.1182 | 0.050* | |
H9C | 0.1090 | 0.4723 | −0.1957 | 0.050* | |
C10 | 0.33702 (13) | 0.93965 (12) | −0.22322 (11) | 0.0209 (3) | |
H10 | 0.3688 | 0.8996 | −0.1600 | 0.025* | |
C11 | 0.19795 (16) | 1.00935 (15) | −0.17000 (15) | 0.0359 (4) | |
H11A | 0.1627 | 1.0463 | −0.2299 | 0.054* | |
H11B | 0.2117 | 1.0716 | −0.1365 | 0.054* | |
H11C | 0.1324 | 0.9538 | −0.1102 | 0.054* | |
C12 | 0.44612 (16) | 1.02859 (14) | −0.31090 (13) | 0.0307 (3) | |
H12A | 0.5329 | 0.9842 | −0.3438 | 0.046* | |
H12B | 0.4587 | 1.0861 | −0.2718 | 0.046* | |
H12C | 0.4154 | 1.0713 | −0.3722 | 0.046* | |
C13 | 0.31164 (12) | 0.62873 (11) | 0.13634 (10) | 0.0147 (3) | |
C14 | 0.29025 (13) | 0.63827 (12) | 0.24970 (11) | 0.0187 (3) | |
H14 | 0.3577 | 0.6055 | 0.2803 | 0.022* | |
C15 | 0.16999 (14) | 0.69579 (12) | 0.31723 (11) | 0.0218 (3) | |
H15 | 0.1577 | 0.7010 | 0.3925 | 0.026* | |
C16 | 0.06764 (14) | 0.74577 (12) | 0.27368 (12) | 0.0236 (3) | |
H16 | −0.0143 | 0.7819 | 0.3201 | 0.028* | |
C17 | 0.08938 (13) | 0.74096 (12) | 0.16070 (11) | 0.0211 (3) | |
H17 | 0.0215 | 0.7751 | 0.1310 | 0.025* | |
C18 | 0.21190 (12) | 0.68555 (11) | 0.08902 (10) | 0.0162 (3) | |
C19 | 0.22793 (12) | 0.69780 (11) | −0.03196 (11) | 0.0167 (3) | |
H19 | 0.1485 | 0.7248 | −0.0482 | 0.020* | |
C20 | 0.39633 (14) | 0.20342 (14) | −0.03453 (12) | 0.0255 (3) | |
H20A | 0.3922 | 0.2881 | −0.0707 | 0.038* | |
H20B | 0.3700 | 0.1552 | −0.0744 | 0.038* | |
H20C | 0.4895 | 0.1790 | −0.0390 | 0.038* | |
C21 | 0.09143 (14) | 0.21425 (14) | 0.12591 (13) | 0.0274 (3) | |
H21A | 0.0259 | 0.1865 | 0.2038 | 0.041* | |
H21B | 0.0792 | 0.1730 | 0.0732 | 0.041* | |
H21C | 0.0762 | 0.3006 | 0.1024 | 0.041* | |
C22 | 0.28777 (17) | 0.01123 (13) | 0.17753 (14) | 0.0315 (3) | |
H22A | 0.3820 | −0.0134 | 0.1701 | 0.047* | |
H22B | 0.2617 | −0.0304 | 0.1323 | 0.047* | |
H22C | 0.2267 | −0.0090 | 0.2582 | 0.047* | |
C23 | 0.13030 (15) | 0.13181 (13) | 0.42762 (12) | 0.0267 (3) | |
H23A | 0.0684 | 0.1103 | 0.3972 | 0.040* | |
H23B | 0.0789 | 0.1421 | 0.5066 | 0.040* | |
H23C | 0.2018 | 0.0682 | 0.4263 | 0.040* | |
C24 | 0.31404 (15) | 0.32087 (14) | 0.41136 (12) | 0.0274 (3) | |
H24A | 0.3754 | 0.2531 | 0.4259 | 0.041* | |
H24B | 0.2511 | 0.3412 | 0.4843 | 0.041* | |
H24C | 0.3677 | 0.3899 | 0.3630 | 0.041* | |
C25 | 0.06204 (13) | 0.39377 (13) | 0.34453 (12) | 0.0241 (3) | |
H25A | 0.0942 | 0.4667 | 0.2870 | 0.036* | |
H25B | 0.0228 | 0.4127 | 0.4211 | 0.036* | |
H25C | −0.0076 | 0.3607 | 0.3304 | 0.036* |
U11 | U22 | U33 | U12 | U13 | U23 | |
Mg1 | 0.0128 (2) | 0.0147 (2) | 0.0130 (2) | −0.00133 (16) | −0.00453 (16) | −0.00165 (16) |
O1 | 0.0139 (4) | 0.0148 (4) | 0.0138 (4) | 0.0009 (3) | −0.0046 (3) | −0.0027 (3) |
N1 | 0.0144 (5) | 0.0173 (5) | 0.0156 (5) | −0.0023 (4) | −0.0053 (4) | −0.0021 (4) |
N2 | 0.0151 (5) | 0.0146 (5) | 0.0140 (5) | −0.0022 (4) | −0.0066 (4) | −0.0014 (4) |
Si1 | 0.01604 (18) | 0.0178 (2) | 0.01889 (19) | −0.00296 (14) | −0.00679 (14) | −0.00388 (14) |
Si2 | 0.01577 (18) | 0.0193 (2) | 0.01506 (19) | −0.00332 (14) | −0.00416 (14) | −0.00213 (14) |
C1 | 0.0110 (5) | 0.0223 (7) | 0.0145 (6) | −0.0005 (5) | −0.0054 (5) | −0.0025 (5) |
C2 | 0.0137 (6) | 0.0214 (7) | 0.0167 (6) | −0.0016 (5) | −0.0056 (5) | −0.0036 (5) |
C3 | 0.0212 (6) | 0.0270 (7) | 0.0181 (6) | −0.0050 (5) | −0.0089 (5) | −0.0050 (5) |
C4 | 0.0273 (7) | 0.0314 (8) | 0.0180 (7) | −0.0051 (6) | −0.0130 (6) | 0.0000 (6) |
C5 | 0.0278 (7) | 0.0209 (7) | 0.0225 (7) | −0.0033 (5) | −0.0133 (6) | 0.0020 (5) |
C6 | 0.0163 (6) | 0.0211 (7) | 0.0194 (6) | −0.0009 (5) | −0.0075 (5) | −0.0029 (5) |
C7 | 0.0240 (7) | 0.0213 (7) | 0.0209 (7) | −0.0013 (5) | −0.0127 (6) | −0.0042 (5) |
C8 | 0.0568 (10) | 0.0241 (8) | 0.0329 (8) | 0.0058 (7) | −0.0265 (8) | −0.0116 (6) |
C9 | 0.0308 (8) | 0.0271 (8) | 0.0399 (9) | −0.0101 (6) | −0.0167 (7) | 0.0084 (7) |
C10 | 0.0241 (7) | 0.0183 (7) | 0.0225 (7) | −0.0015 (5) | −0.0120 (6) | −0.0025 (5) |
C11 | 0.0292 (8) | 0.0316 (9) | 0.0497 (10) | 0.0039 (7) | −0.0131 (7) | −0.0198 (8) |
C12 | 0.0365 (8) | 0.0258 (8) | 0.0309 (8) | −0.0097 (6) | −0.0135 (7) | −0.0019 (6) |
C13 | 0.0137 (6) | 0.0129 (6) | 0.0154 (6) | −0.0028 (5) | −0.0027 (5) | −0.0028 (5) |
C14 | 0.0205 (6) | 0.0192 (7) | 0.0165 (6) | −0.0021 (5) | −0.0074 (5) | −0.0026 (5) |
C15 | 0.0258 (7) | 0.0234 (7) | 0.0142 (6) | −0.0038 (5) | −0.0037 (5) | −0.0056 (5) |
C16 | 0.0211 (6) | 0.0227 (7) | 0.0215 (7) | 0.0021 (5) | −0.0013 (5) | −0.0082 (6) |
C17 | 0.0178 (6) | 0.0210 (7) | 0.0224 (7) | 0.0022 (5) | −0.0066 (5) | −0.0047 (5) |
C18 | 0.0157 (6) | 0.0156 (6) | 0.0161 (6) | −0.0019 (5) | −0.0046 (5) | −0.0029 (5) |
C19 | 0.0141 (6) | 0.0167 (6) | 0.0198 (6) | −0.0005 (5) | −0.0077 (5) | −0.0028 (5) |
C20 | 0.0246 (7) | 0.0309 (8) | 0.0233 (7) | −0.0064 (6) | −0.0065 (6) | −0.0112 (6) |
C21 | 0.0204 (7) | 0.0370 (8) | 0.0287 (7) | −0.0047 (6) | −0.0114 (6) | −0.0082 (6) |
C22 | 0.0432 (9) | 0.0211 (8) | 0.0345 (8) | −0.0041 (6) | −0.0174 (7) | −0.0074 (6) |
C23 | 0.0309 (7) | 0.0257 (8) | 0.0184 (7) | −0.0070 (6) | −0.0043 (6) | −0.0007 (6) |
C24 | 0.0265 (7) | 0.0357 (8) | 0.0225 (7) | −0.0031 (6) | −0.0095 (6) | −0.0089 (6) |
C25 | 0.0184 (6) | 0.0234 (7) | 0.0267 (7) | −0.0022 (5) | −0.0037 (5) | −0.0063 (6) |
Mg1—N1 | 1.9967 (11) | C10—C11 | 1.5321 (19) |
Mg1—O1i | 2.0088 (9) | C10—H10 | 0.9800 |
Mg1—O1 | 2.0095 (9) | C11—H11A | 0.9600 |
Mg1—N2i | 2.1474 (11) | C11—H11B | 0.9600 |
Mg1—Mg1i | 3.0869 (8) | C11—H11C | 0.9600 |
O1—C13 | 1.3469 (14) | C12—H12A | 0.9600 |
O1—Mg1i | 2.0088 (9) | C12—H12B | 0.9600 |
N1—Si1 | 1.7112 (11) | C12—H12C | 0.9600 |
N1—Si2 | 1.7115 (11) | C13—C14 | 1.3986 (17) |
N2—C19 | 1.2923 (15) | C13—C18 | 1.4126 (17) |
N2—C1 | 1.4539 (15) | C14—C15 | 1.3865 (17) |
N2—Mg1i | 2.1473 (11) | C14—H14 | 0.9300 |
Si1—C22 | 1.8741 (15) | C15—C16 | 1.3894 (19) |
Si1—C20 | 1.8760 (14) | C15—H15 | 0.9300 |
Si1—C21 | 1.8838 (14) | C16—C17 | 1.3777 (19) |
Si2—C24 | 1.8746 (14) | C16—H16 | 0.9300 |
Si2—C25 | 1.8773 (13) | C17—C18 | 1.4093 (17) |
Si2—C23 | 1.8827 (14) | C17—H17 | 0.9300 |
C1—C6 | 1.3999 (18) | C18—C19 | 1.4555 (17) |
C1—C2 | 1.4037 (17) | C19—H19 | 0.9300 |
C2—C3 | 1.3955 (18) | C20—H20A | 0.9600 |
C2—C7 | 1.5192 (18) | C20—H20B | 0.9600 |
C3—C4 | 1.3802 (19) | C20—H20C | 0.9600 |
C3—H3 | 0.9300 | C21—H21A | 0.9600 |
C4—C5 | 1.3829 (19) | C21—H21B | 0.9600 |
C4—H4 | 0.9300 | C21—H21C | 0.9600 |
C5—C6 | 1.3944 (18) | C22—H22A | 0.9600 |
C5—H5 | 0.9300 | C22—H22B | 0.9600 |
C6—C10 | 1.5294 (18) | C22—H22C | 0.9600 |
C7—C8 | 1.5327 (19) | C23—H23A | 0.9600 |
C7—C9 | 1.5361 (19) | C23—H23B | 0.9600 |
C7—H7 | 0.9800 | C23—H23C | 0.9600 |
C8—H8A | 0.9600 | C24—H24A | 0.9600 |
C8—H8B | 0.9600 | C24—H24B | 0.9600 |
C8—H8C | 0.9600 | C24—H24C | 0.9600 |
C9—H9A | 0.9600 | C25—H25A | 0.9600 |
C9—H9B | 0.9600 | C25—H25B | 0.9600 |
C9—H9C | 0.9600 | C25—H25C | 0.9600 |
C10—C12 | 1.5279 (19) | ||
N1—Mg1—O1i | 132.80 (4) | C6—C10—H10 | 108.0 |
N1—Mg1—O1 | 120.34 (4) | C11—C10—H10 | 108.0 |
O1i—Mg1—O1 | 79.62 (4) | C10—C11—H11A | 109.5 |
N1—Mg1—N2i | 113.39 (4) | C10—C11—H11B | 109.5 |
O1i—Mg1—N2i | 88.77 (4) | H11A—C11—H11B | 109.5 |
O1—Mg1—N2i | 115.84 (4) | C10—C11—H11C | 109.5 |
N1—Mg1—Mg1i | 140.45 (4) | H11A—C11—H11C | 109.5 |
O1i—Mg1—Mg1i | 39.82 (3) | H11B—C11—H11C | 109.5 |
O1—Mg1—Mg1i | 39.80 (2) | C10—C12—H12A | 109.5 |
N2i—Mg1—Mg1i | 105.64 (3) | C10—C12—H12B | 109.5 |
C13—O1—Mg1i | 124.33 (7) | H12A—C12—H12B | 109.5 |
C13—O1—Mg1 | 128.89 (7) | C10—C12—H12C | 109.5 |
Mg1i—O1—Mg1 | 100.38 (4) | H12A—C12—H12C | 109.5 |
Si1—N1—Si2 | 120.36 (6) | H12B—C12—H12C | 109.5 |
Si1—N1—Mg1 | 117.71 (6) | O1—C13—C14 | 120.33 (11) |
Si2—N1—Mg1 | 120.95 (6) | O1—C13—C18 | 121.11 (11) |
C19—N2—C1 | 113.90 (10) | C14—C13—C18 | 118.56 (11) |
C19—N2—Mg1i | 120.91 (8) | C15—C14—C13 | 121.01 (12) |
C1—N2—Mg1i | 124.34 (7) | C15—C14—H14 | 119.5 |
N1—Si1—C22 | 116.01 (6) | C13—C14—H14 | 119.5 |
N1—Si1—C20 | 109.90 (6) | C14—C15—C16 | 120.71 (12) |
C22—Si1—C20 | 103.99 (7) | C14—C15—H15 | 119.6 |
N1—Si1—C21 | 113.17 (6) | C16—C15—H15 | 119.6 |
C22—Si1—C21 | 105.46 (7) | C17—C16—C15 | 118.97 (12) |
C20—Si1—C21 | 107.62 (6) | C17—C16—H16 | 120.5 |
N1—Si2—C24 | 111.01 (6) | C15—C16—H16 | 120.5 |
N1—Si2—C25 | 112.54 (6) | C16—C17—C18 | 121.63 (12) |
C24—Si2—C25 | 108.11 (7) | C16—C17—H17 | 119.2 |
N1—Si2—C23 | 114.03 (6) | C18—C17—H17 | 119.2 |
C24—Si2—C23 | 105.74 (7) | C17—C18—C13 | 118.94 (11) |
C25—Si2—C23 | 104.93 (6) | C17—C18—C19 | 115.92 (11) |
C6—C1—C2 | 121.95 (11) | C13—C18—C19 | 125.06 (11) |
C6—C1—N2 | 119.12 (11) | N2—C19—C18 | 128.21 (11) |
C2—C1—N2 | 118.93 (11) | N2—C19—H19 | 115.9 |
C3—C2—C1 | 117.88 (12) | C18—C19—H19 | 115.9 |
C3—C2—C7 | 120.90 (11) | Si1—C20—H20A | 109.5 |
C1—C2—C7 | 121.16 (11) | Si1—C20—H20B | 109.5 |
C4—C3—C2 | 121.16 (12) | H20A—C20—H20B | 109.5 |
C4—C3—H3 | 119.4 | Si1—C20—H20C | 109.5 |
C2—C3—H3 | 119.4 | H20A—C20—H20C | 109.5 |
C3—C4—C5 | 119.86 (12) | H20B—C20—H20C | 109.5 |
C3—C4—H4 | 120.1 | Si1—C21—H21A | 109.5 |
C5—C4—H4 | 120.1 | Si1—C21—H21B | 109.5 |
C4—C5—C6 | 121.45 (12) | H21A—C21—H21B | 109.5 |
C4—C5—H5 | 119.3 | Si1—C21—H21C | 109.5 |
C6—C5—H5 | 119.3 | H21A—C21—H21C | 109.5 |
C5—C6—C1 | 117.67 (12) | H21B—C21—H21C | 109.5 |
C5—C6—C10 | 118.67 (12) | Si1—C22—H22A | 109.5 |
C1—C6—C10 | 123.66 (11) | Si1—C22—H22B | 109.5 |
C2—C7—C8 | 113.28 (11) | H22A—C22—H22B | 109.5 |
C2—C7—C9 | 110.17 (11) | Si1—C22—H22C | 109.5 |
C8—C7—C9 | 110.47 (12) | H22A—C22—H22C | 109.5 |
C2—C7—H7 | 107.6 | H22B—C22—H22C | 109.5 |
C8—C7—H7 | 107.6 | Si2—C23—H23A | 109.5 |
C9—C7—H7 | 107.6 | Si2—C23—H23B | 109.5 |
C7—C8—H8A | 109.5 | H23A—C23—H23B | 109.5 |
C7—C8—H8B | 109.5 | Si2—C23—H23C | 109.5 |
H8A—C8—H8B | 109.5 | H23A—C23—H23C | 109.5 |
C7—C8—H8C | 109.5 | H23B—C23—H23C | 109.5 |
H8A—C8—H8C | 109.5 | Si2—C24—H24A | 109.5 |
H8B—C8—H8C | 109.5 | Si2—C24—H24B | 109.5 |
C7—C9—H9A | 109.5 | H24A—C24—H24B | 109.5 |
C7—C9—H9B | 109.5 | Si2—C24—H24C | 109.5 |
H9A—C9—H9B | 109.5 | H24A—C24—H24C | 109.5 |
C7—C9—H9C | 109.5 | H24B—C24—H24C | 109.5 |
H9A—C9—H9C | 109.5 | Si2—C25—H25A | 109.5 |
H9B—C9—H9C | 109.5 | Si2—C25—H25B | 109.5 |
C12—C10—C6 | 111.13 (11) | H25A—C25—H25B | 109.5 |
C12—C10—C11 | 110.04 (12) | Si2—C25—H25C | 109.5 |
C6—C10—C11 | 111.44 (11) | H25A—C25—H25C | 109.5 |
C12—C10—H10 | 108.0 | H25B—C25—H25C | 109.5 |
Symmetry code: (i) −x+1, −y+1, −z. |
[Mg(C27H38NO)2(C5H5N)2]·C5H5N | F(000) = 2272 |
Mr = 1046.78 | Dx = 1.114 Mg m−3 |
Monoclinic, C2/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -C 2yc | Cell parameters from 4322 reflections |
a = 31.633 (4) Å | θ = 2.3–24.0° |
b = 13.4541 (15) Å | µ = 0.08 mm−1 |
c = 17.467 (3) Å | T = 120 K |
β = 122.934 (3)° | Block, yellow |
V = 6239.4 (15) Å3 | 0.28 × 0.24 × 0.24 mm |
Z = 4 |
Bruker X8 APEXII CCD diffractometer | 6388 independent reflections |
Radiation source: fine-focus sealed tube | 4572 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.072 |
φ and ω scans | θmax = 26.4°, θmin = 1.5° |
Absorption correction: multi-scan [Blessing (1995) and SADABS (Bruker, 2008; Krause et al., 2015)] | h = −39→39 |
Tmin = 0.946, Tmax = 0.954 | k = −16→16 |
37297 measured reflections | l = −21→21 |
Refinement on F2 | 0 restraints |
Least-squares matrix: full | Hydrogen site location: inferred from neighbouring sites |
R[F2 > 2σ(F2)] = 0.052 | H-atom parameters constrained |
wR(F2) = 0.136 | w = 1/[σ2(Fo2) + (0.0538P)2 + 7.6033P] where P = (Fo2 + 2Fc2)/3 |
S = 1.01 | (Δ/σ)max < 0.001 |
6388 reflections | Δρmax = 0.27 e Å−3 |
359 parameters | Δρmin = −0.28 e Å−3 |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. The structure contains a pyrdine solvent molecule of crystallization. Two site disorder of the ring was modeled by refining the positions of N1s and C3s at half occupancy. |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Mg1 | 0.2500 | 0.2500 | 0.0000 | 0.0170 (2) | |
N1 | 0.23064 (6) | 0.13220 (11) | 0.07607 (10) | 0.0172 (3) | |
N2 | 0.29807 (6) | 0.33380 (12) | 0.13267 (11) | 0.0194 (4) | |
O1 | 0.31096 (5) | 0.18177 (10) | 0.02188 (9) | 0.0194 (3) | |
C1 | 0.34461 (7) | 0.19141 (14) | 0.00130 (12) | 0.0172 (4) | |
C2 | 0.34379 (7) | 0.27344 (14) | −0.05039 (12) | 0.0187 (4) | |
C3 | 0.37973 (7) | 0.28316 (15) | −0.07409 (13) | 0.0199 (4) | |
H3 | 0.3778 | 0.3391 | −0.1091 | 0.024* | |
C4 | 0.41740 (7) | 0.21485 (15) | −0.04840 (13) | 0.0207 (4) | |
C5 | 0.41846 (7) | 0.13456 (15) | 0.00456 (13) | 0.0213 (4) | |
H5 | 0.4442 | 0.0863 | 0.0233 | 0.026* | |
C6 | 0.38501 (7) | 0.12049 (14) | 0.03137 (13) | 0.0187 (4) | |
C7 | 0.45650 (7) | 0.22414 (16) | −0.07385 (14) | 0.0265 (5) | |
C8 | 0.45019 (11) | 0.3192 (2) | −0.1260 (2) | 0.0584 (8) | |
H8A | 0.4170 | 0.3195 | −0.1832 | 0.088* | |
H8B | 0.4764 | 0.3228 | −0.1396 | 0.088* | |
H8C | 0.4531 | 0.3767 | −0.0890 | 0.088* | |
C9 | 0.50936 (9) | 0.2231 (3) | 0.01159 (18) | 0.0555 (8) | |
H9A | 0.5136 | 0.2799 | 0.0502 | 0.083* | |
H9B | 0.5341 | 0.2273 | −0.0056 | 0.083* | |
H9C | 0.5145 | 0.1612 | 0.0453 | 0.083* | |
C10 | 0.45090 (10) | 0.1369 (2) | −0.13526 (19) | 0.0482 (7) | |
H10A | 0.4565 | 0.0743 | −0.1024 | 0.072* | |
H10B | 0.4757 | 0.1435 | −0.1520 | 0.072* | |
H10C | 0.4169 | 0.1373 | −0.1906 | 0.072* | |
C11 | 0.39141 (7) | 0.03471 (15) | 0.09456 (13) | 0.0223 (4) | |
C12 | 0.39980 (8) | 0.07738 (16) | 0.18325 (13) | 0.0272 (5) | |
H12A | 0.4304 | 0.1181 | 0.2136 | 0.041* | |
H12B | 0.4035 | 0.0228 | 0.2236 | 0.041* | |
H12C | 0.3709 | 0.1185 | 0.1692 | 0.041* | |
C13 | 0.34472 (8) | −0.03246 (15) | 0.04883 (14) | 0.0272 (5) | |
H13A | 0.3486 | −0.0839 | 0.0919 | 0.041* | |
H13B | 0.3410 | −0.0639 | −0.0051 | 0.041* | |
H13C | 0.3147 | 0.0075 | 0.0304 | 0.041* | |
C14 | 0.43705 (8) | −0.03091 (16) | 0.12043 (15) | 0.0301 (5) | |
H14A | 0.4677 | 0.0095 | 0.1517 | 0.045* | |
H14B | 0.4327 | −0.0598 | 0.0651 | 0.045* | |
H14C | 0.4398 | −0.0843 | 0.1610 | 0.045* | |
C15 | 0.25426 (7) | 0.03688 (14) | 0.11543 (13) | 0.0183 (4) | |
C16 | 0.29431 (7) | 0.03258 (14) | 0.20726 (13) | 0.0195 (4) | |
C17 | 0.31473 (7) | −0.06030 (15) | 0.24485 (13) | 0.0225 (4) | |
H17 | 0.3417 | −0.0647 | 0.3070 | 0.027* | |
C18 | 0.29640 (7) | −0.14597 (15) | 0.19331 (14) | 0.0245 (5) | |
H18 | 0.3113 | −0.2084 | 0.2195 | 0.029* | |
C19 | 0.25633 (7) | −0.14061 (15) | 0.10359 (14) | 0.0233 (4) | |
H19 | 0.2437 | −0.1999 | 0.0687 | 0.028* | |
C20 | 0.23398 (7) | −0.04993 (14) | 0.06315 (13) | 0.0210 (4) | |
C21 | 0.31199 (7) | 0.12473 (15) | 0.26669 (13) | 0.0234 (4) | |
H21 | 0.3080 | 0.1825 | 0.2273 | 0.028* | |
C22 | 0.36695 (8) | 0.12169 (17) | 0.34634 (14) | 0.0295 (5) | |
H22A | 0.3715 | 0.0685 | 0.3885 | 0.044* | |
H22B | 0.3761 | 0.1856 | 0.3785 | 0.044* | |
H22C | 0.3886 | 0.1091 | 0.3232 | 0.044* | |
C23 | 0.27888 (8) | 0.14405 (18) | 0.30436 (15) | 0.0338 (5) | |
H23A | 0.2442 | 0.1573 | 0.2537 | 0.051* | |
H23B | 0.2919 | 0.2017 | 0.3452 | 0.051* | |
H23C | 0.2794 | 0.0855 | 0.3383 | 0.051* | |
C24 | 0.18748 (8) | −0.04935 (15) | −0.03368 (13) | 0.0253 (5) | |
H24 | 0.1792 | 0.0215 | −0.0537 | 0.030* | |
C25 | 0.19600 (9) | −0.10245 (19) | −0.10049 (16) | 0.0397 (6) | |
H25A | 0.2263 | −0.0760 | −0.0953 | 0.059* | |
H25B | 0.1669 | −0.0920 | −0.1627 | 0.059* | |
H25C | 0.2003 | −0.1737 | −0.0868 | 0.059* | |
C26 | 0.14239 (9) | −0.0945 (2) | −0.03592 (18) | 0.0512 (7) | |
H26A | 0.1499 | −0.1636 | −0.0149 | 0.077* | |
H26B | 0.1127 | −0.0926 | −0.0984 | 0.077* | |
H26C | 0.1357 | −0.0563 | 0.0041 | 0.077* | |
C27 | 0.19179 (7) | 0.14566 (14) | 0.08130 (13) | 0.0198 (4) | |
H27 | 0.1856 | 0.0933 | 0.1105 | 0.024* | |
C28 | 0.27874 (8) | 0.36972 (14) | 0.17890 (14) | 0.0230 (4) | |
H28 | 0.2432 | 0.3682 | 0.1503 | 0.028* | |
C29 | 0.30745 (8) | 0.40873 (16) | 0.26551 (14) | 0.0280 (5) | |
H29 | 0.2921 | 0.4318 | 0.2962 | 0.034* | |
C30 | 0.35909 (8) | 0.41350 (17) | 0.30674 (15) | 0.0319 (5) | |
H30 | 0.3799 | 0.4403 | 0.3663 | 0.038* | |
C31 | 0.37989 (8) | 0.37867 (16) | 0.25988 (14) | 0.0291 (5) | |
H31 | 0.4152 | 0.3820 | 0.2863 | 0.035* | |
C32 | 0.34839 (7) | 0.33897 (15) | 0.17408 (14) | 0.0228 (4) | |
H32 | 0.3630 | 0.3140 | 0.1426 | 0.027* | |
C1S | 0.01672 (15) | 0.8155 (3) | 0.2958 (3) | 0.0791 (13) | |
H1S | 0.0291 | 0.7550 | 0.3288 | 0.095* | |
C2S | 0.01538 (12) | 0.9886 (2) | 0.2923 (2) | 0.0796 (12) | |
H2S | 0.0270 | 1.0502 | 0.3237 | 0.095* | |
N1S | 0.03202 (12) | 0.9046 (4) | 0.3388 (2) | 0.0934 (13) | 0.5 |
C3S | 0.03202 (12) | 0.9046 (4) | 0.3388 (2) | 0.0934 (13) | 0.5 |
H3S | 0.0550 | 0.9067 | 0.4031 | 0.112* | 0.5 |
U11 | U22 | U33 | U12 | U13 | U23 | |
Mg1 | 0.0153 (4) | 0.0210 (5) | 0.0167 (5) | 0.0037 (4) | 0.0101 (4) | 0.0009 (4) |
N1 | 0.0160 (8) | 0.0198 (8) | 0.0155 (8) | 0.0033 (6) | 0.0082 (7) | −0.0004 (6) |
N2 | 0.0203 (8) | 0.0202 (8) | 0.0189 (8) | 0.0023 (7) | 0.0114 (7) | 0.0021 (7) |
O1 | 0.0177 (7) | 0.0243 (7) | 0.0208 (7) | 0.0051 (5) | 0.0133 (6) | 0.0029 (6) |
C1 | 0.0138 (9) | 0.0235 (10) | 0.0136 (9) | 0.0000 (8) | 0.0070 (8) | −0.0037 (8) |
C2 | 0.0163 (9) | 0.0230 (10) | 0.0167 (9) | 0.0032 (8) | 0.0089 (8) | −0.0006 (8) |
C3 | 0.0191 (10) | 0.0233 (10) | 0.0200 (10) | 0.0004 (8) | 0.0123 (8) | 0.0006 (8) |
C4 | 0.0160 (9) | 0.0274 (10) | 0.0193 (10) | 0.0004 (8) | 0.0100 (8) | −0.0032 (8) |
C5 | 0.0169 (9) | 0.0260 (11) | 0.0196 (10) | 0.0063 (8) | 0.0089 (8) | −0.0014 (8) |
C6 | 0.0160 (9) | 0.0229 (10) | 0.0154 (9) | 0.0023 (8) | 0.0072 (8) | −0.0021 (8) |
C7 | 0.0199 (10) | 0.0359 (12) | 0.0305 (11) | 0.0028 (9) | 0.0181 (9) | 0.0017 (9) |
C8 | 0.0574 (18) | 0.0598 (18) | 0.094 (2) | 0.0188 (15) | 0.0646 (19) | 0.0286 (17) |
C9 | 0.0228 (13) | 0.102 (2) | 0.0422 (15) | −0.0083 (14) | 0.0182 (12) | −0.0063 (16) |
C10 | 0.0428 (15) | 0.0616 (18) | 0.0614 (18) | −0.0071 (13) | 0.0420 (14) | −0.0190 (14) |
C11 | 0.0201 (10) | 0.0263 (11) | 0.0219 (10) | 0.0085 (8) | 0.0123 (9) | 0.0035 (8) |
C12 | 0.0291 (11) | 0.0326 (12) | 0.0212 (11) | 0.0067 (9) | 0.0145 (10) | 0.0062 (9) |
C13 | 0.0311 (12) | 0.0248 (11) | 0.0305 (12) | 0.0050 (9) | 0.0199 (10) | 0.0044 (9) |
C14 | 0.0299 (12) | 0.0342 (12) | 0.0297 (12) | 0.0142 (10) | 0.0184 (10) | 0.0103 (9) |
C15 | 0.0198 (10) | 0.0186 (10) | 0.0221 (10) | 0.0038 (8) | 0.0149 (9) | 0.0042 (8) |
C16 | 0.0170 (9) | 0.0241 (10) | 0.0216 (10) | 0.0024 (8) | 0.0131 (8) | 0.0033 (8) |
C17 | 0.0188 (10) | 0.0288 (11) | 0.0200 (10) | 0.0047 (8) | 0.0106 (9) | 0.0082 (8) |
C18 | 0.0251 (11) | 0.0206 (10) | 0.0309 (11) | 0.0061 (8) | 0.0173 (10) | 0.0069 (9) |
C19 | 0.0249 (11) | 0.0207 (10) | 0.0274 (11) | 0.0024 (8) | 0.0161 (9) | 0.0018 (8) |
C20 | 0.0208 (10) | 0.0232 (10) | 0.0229 (10) | 0.0031 (8) | 0.0145 (9) | 0.0029 (8) |
C21 | 0.0244 (11) | 0.0262 (11) | 0.0195 (10) | 0.0027 (8) | 0.0119 (9) | 0.0022 (8) |
C22 | 0.0267 (11) | 0.0381 (13) | 0.0231 (11) | −0.0011 (10) | 0.0132 (10) | −0.0019 (9) |
C23 | 0.0291 (12) | 0.0441 (14) | 0.0272 (12) | 0.0064 (10) | 0.0146 (10) | −0.0052 (10) |
C24 | 0.0285 (11) | 0.0219 (10) | 0.0226 (11) | 0.0038 (9) | 0.0121 (9) | 0.0004 (8) |
C25 | 0.0415 (14) | 0.0440 (14) | 0.0270 (12) | 0.0050 (11) | 0.0145 (11) | −0.0062 (11) |
C26 | 0.0243 (13) | 0.083 (2) | 0.0351 (14) | −0.0032 (13) | 0.0085 (11) | 0.0031 (14) |
C27 | 0.0211 (10) | 0.0216 (10) | 0.0177 (10) | 0.0025 (8) | 0.0111 (8) | 0.0008 (8) |
C28 | 0.0242 (10) | 0.0232 (10) | 0.0255 (11) | −0.0001 (8) | 0.0161 (9) | −0.0019 (8) |
C29 | 0.0325 (12) | 0.0307 (12) | 0.0257 (11) | −0.0002 (9) | 0.0189 (10) | −0.0053 (9) |
C30 | 0.0318 (12) | 0.0381 (13) | 0.0222 (11) | −0.0045 (10) | 0.0124 (10) | −0.0081 (10) |
C31 | 0.0214 (11) | 0.0366 (12) | 0.0255 (11) | −0.0014 (9) | 0.0103 (9) | −0.0021 (9) |
C32 | 0.0215 (10) | 0.0246 (10) | 0.0236 (10) | 0.0016 (8) | 0.0130 (9) | 0.0017 (8) |
C1S | 0.114 (3) | 0.063 (2) | 0.118 (3) | 0.046 (2) | 0.101 (3) | 0.046 (2) |
C2S | 0.047 (2) | 0.0495 (18) | 0.103 (3) | −0.0019 (15) | 0.0151 (18) | −0.0331 (18) |
N1S | 0.0482 (18) | 0.168 (4) | 0.0472 (18) | 0.028 (2) | 0.0154 (15) | −0.008 (2) |
C3S | 0.0482 (18) | 0.168 (4) | 0.0472 (18) | 0.028 (2) | 0.0154 (15) | −0.008 (2) |
Mg1—O1 | 1.9764 (12) | C16—C17 | 1.396 (3) |
Mg1—O1i | 1.9764 (12) | C16—C21 | 1.515 (3) |
Mg1—N2 | 2.2631 (16) | C17—C18 | 1.381 (3) |
Mg1—N2i | 2.2632 (16) | C17—H17 | 0.9500 |
Mg1—N1i | 2.3532 (16) | C18—C19 | 1.381 (3) |
Mg1—N1 | 2.3533 (15) | C18—H18 | 0.9500 |
N1—C27 | 1.294 (2) | C19—C20 | 1.394 (3) |
N1—C15 | 1.455 (2) | C19—H19 | 0.9500 |
N2—C28 | 1.340 (2) | C20—C24 | 1.523 (3) |
N2—C32 | 1.345 (2) | C21—C22 | 1.526 (3) |
O1—C1 | 1.302 (2) | C21—C23 | 1.532 (3) |
C1—C2 | 1.417 (3) | C21—H21 | 1.0000 |
C1—C6 | 1.445 (3) | C22—H22A | 0.9800 |
C2—C3 | 1.411 (3) | C22—H22B | 0.9800 |
C2—C27i | 1.443 (3) | C22—H22C | 0.9800 |
C3—C4 | 1.373 (3) | C23—H23A | 0.9800 |
C3—H3 | 0.9500 | C23—H23B | 0.9800 |
C4—C5 | 1.411 (3) | C23—H23C | 0.9800 |
C4—C7 | 1.530 (3) | C24—C25 | 1.512 (3) |
C5—C6 | 1.383 (3) | C24—C26 | 1.531 (3) |
C5—H5 | 0.9500 | C24—H24 | 1.0000 |
C6—C11 | 1.532 (3) | C25—H25A | 0.9800 |
C7—C8 | 1.520 (3) | C25—H25B | 0.9800 |
C7—C9 | 1.520 (3) | C25—H25C | 0.9800 |
C7—C10 | 1.534 (3) | C26—H26A | 0.9800 |
C8—H8A | 0.9800 | C26—H26B | 0.9800 |
C8—H8B | 0.9800 | C26—H26C | 0.9800 |
C8—H8C | 0.9800 | C27—C2i | 1.443 (3) |
C9—H9A | 0.9800 | C27—H27 | 0.9500 |
C9—H9B | 0.9800 | C28—C29 | 1.377 (3) |
C9—H9C | 0.9800 | C28—H28 | 0.9500 |
C10—H10A | 0.9800 | C29—C30 | 1.383 (3) |
C10—H10B | 0.9800 | C29—H29 | 0.9500 |
C10—H10C | 0.9800 | C30—C31 | 1.381 (3) |
C11—C13 | 1.534 (3) | C30—H30 | 0.9500 |
C11—C12 | 1.534 (3) | C31—C32 | 1.379 (3) |
C11—C14 | 1.536 (3) | C31—H31 | 0.9500 |
C12—H12A | 0.9800 | C32—H32 | 0.9500 |
C12—H12B | 0.9800 | C1S—C1Sii | 1.355 (8) |
C12—H12C | 0.9800 | C1S—N1S | 1.357 (5) |
C13—H13A | 0.9800 | C1S—C3S | 1.357 (5) |
C13—H13B | 0.9800 | C1S—H1S | 0.9500 |
C13—H13C | 0.9800 | C2S—C2Sii | 1.252 (7) |
C14—H14A | 0.9800 | C2S—N1S | 1.322 (5) |
C14—H14B | 0.9800 | C2S—C3S | 1.322 (5) |
C14—H14C | 0.9800 | C2S—H2S | 0.9500 |
C15—C20 | 1.404 (3) | C3S—H3S | 0.9500 |
C15—C16 | 1.404 (3) | ||
O1—Mg1—O1i | 180.00 (4) | H14A—C14—H14C | 109.5 |
O1—Mg1—N2 | 89.52 (5) | H14B—C14—H14C | 109.5 |
O1i—Mg1—N2 | 90.48 (5) | C20—C15—C16 | 121.20 (17) |
O1—Mg1—N2i | 90.48 (5) | C20—C15—N1 | 119.34 (16) |
O1i—Mg1—N2i | 89.52 (5) | C16—C15—N1 | 119.25 (16) |
N2—Mg1—N2i | 180.0 | C17—C16—C15 | 118.27 (18) |
O1—Mg1—N1i | 84.02 (5) | C17—C16—C21 | 120.41 (17) |
O1i—Mg1—N1i | 95.98 (5) | C15—C16—C21 | 121.10 (17) |
N2—Mg1—N1i | 90.37 (5) | C18—C17—C16 | 121.17 (18) |
N2i—Mg1—N1i | 89.63 (5) | C18—C17—H17 | 119.4 |
O1—Mg1—N1 | 95.98 (5) | C16—C17—H17 | 119.4 |
O1i—Mg1—N1 | 84.02 (5) | C19—C18—C17 | 119.80 (18) |
N2—Mg1—N1 | 89.63 (5) | C19—C18—H18 | 120.1 |
N2i—Mg1—N1 | 90.37 (5) | C17—C18—H18 | 120.1 |
N1i—Mg1—N1 | 180.0 | C18—C19—C20 | 121.35 (19) |
C27—N1—C15 | 110.72 (15) | C18—C19—H19 | 119.3 |
C27—N1—Mg1 | 119.63 (13) | C20—C19—H19 | 119.3 |
C15—N1—Mg1 | 129.48 (11) | C19—C20—C15 | 118.15 (18) |
C28—N2—C32 | 116.83 (17) | C19—C20—C24 | 118.98 (18) |
C28—N2—Mg1 | 121.60 (13) | C15—C20—C24 | 122.81 (17) |
C32—N2—Mg1 | 121.07 (13) | C16—C21—C22 | 114.56 (17) |
C1—O1—Mg1 | 139.34 (12) | C16—C21—C23 | 110.45 (17) |
O1—C1—C2 | 121.26 (16) | C22—C21—C23 | 108.60 (17) |
O1—C1—C6 | 121.86 (17) | C16—C21—H21 | 107.7 |
C2—C1—C6 | 116.87 (16) | C22—C21—H21 | 107.7 |
C3—C2—C1 | 121.35 (17) | C23—C21—H21 | 107.7 |
C3—C2—C27i | 114.16 (17) | C21—C22—H22A | 109.5 |
C1—C2—C27i | 124.47 (17) | C21—C22—H22B | 109.5 |
C4—C3—C2 | 122.44 (18) | H22A—C22—H22B | 109.5 |
C4—C3—H3 | 118.8 | C21—C22—H22C | 109.5 |
C2—C3—H3 | 118.8 | H22A—C22—H22C | 109.5 |
C3—C4—C5 | 115.72 (17) | H22B—C22—H22C | 109.5 |
C3—C4—C7 | 123.06 (18) | C21—C23—H23A | 109.5 |
C5—C4—C7 | 121.22 (17) | C21—C23—H23B | 109.5 |
C6—C5—C4 | 125.23 (18) | H23A—C23—H23B | 109.5 |
C6—C5—H5 | 117.4 | C21—C23—H23C | 109.5 |
C4—C5—H5 | 117.4 | H23A—C23—H23C | 109.5 |
C5—C6—C1 | 118.32 (17) | H23B—C23—H23C | 109.5 |
C5—C6—C11 | 121.40 (16) | C25—C24—C20 | 112.63 (17) |
C1—C6—C11 | 120.23 (16) | C25—C24—C26 | 110.3 (2) |
C8—C7—C9 | 108.2 (2) | C20—C24—C26 | 110.51 (17) |
C8—C7—C4 | 112.32 (17) | C25—C24—H24 | 107.7 |
C9—C7—C4 | 110.21 (18) | C20—C24—H24 | 107.7 |
C8—C7—C10 | 107.3 (2) | C26—C24—H24 | 107.7 |
C9—C7—C10 | 109.1 (2) | C24—C25—H25A | 109.5 |
C4—C7—C10 | 109.66 (17) | C24—C25—H25B | 109.5 |
C7—C8—H8A | 109.5 | H25A—C25—H25B | 109.5 |
C7—C8—H8B | 109.5 | C24—C25—H25C | 109.5 |
H8A—C8—H8B | 109.5 | H25A—C25—H25C | 109.5 |
C7—C8—H8C | 109.5 | H25B—C25—H25C | 109.5 |
H8A—C8—H8C | 109.5 | C24—C26—H26A | 109.5 |
H8B—C8—H8C | 109.5 | C24—C26—H26B | 109.5 |
C7—C9—H9A | 109.5 | H26A—C26—H26B | 109.5 |
C7—C9—H9B | 109.5 | C24—C26—H26C | 109.5 |
H9A—C9—H9B | 109.5 | H26A—C26—H26C | 109.5 |
C7—C9—H9C | 109.5 | H26B—C26—H26C | 109.5 |
H9A—C9—H9C | 109.5 | N1—C27—C2i | 131.07 (18) |
H9B—C9—H9C | 109.5 | N1—C27—H27 | 114.5 |
C7—C10—H10A | 109.5 | C2i—C27—H27 | 114.5 |
C7—C10—H10B | 109.5 | N2—C28—C29 | 123.72 (19) |
H10A—C10—H10B | 109.5 | N2—C28—H28 | 118.1 |
C7—C10—H10C | 109.5 | C29—C28—H28 | 118.1 |
H10A—C10—H10C | 109.5 | C28—C29—C30 | 118.5 (2) |
H10B—C10—H10C | 109.5 | C28—C29—H29 | 120.8 |
C6—C11—C13 | 110.84 (16) | C30—C29—H29 | 120.8 |
C6—C11—C12 | 109.16 (16) | C31—C30—C29 | 118.9 (2) |
C13—C11—C12 | 109.59 (17) | C31—C30—H30 | 120.5 |
C6—C11—C14 | 112.32 (16) | C29—C30—H30 | 120.5 |
C13—C11—C14 | 107.43 (17) | C32—C31—C30 | 118.7 (2) |
C12—C11—C14 | 107.41 (16) | C32—C31—H31 | 120.7 |
C11—C12—H12A | 109.5 | C30—C31—H31 | 120.7 |
C11—C12—H12B | 109.5 | N2—C32—C31 | 123.30 (19) |
H12A—C12—H12B | 109.5 | N2—C32—H32 | 118.3 |
C11—C12—H12C | 109.5 | C31—C32—H32 | 118.3 |
H12A—C12—H12C | 109.5 | C1Sii—C1S—N1S | 117.9 (2) |
H12B—C12—H12C | 109.5 | C1Sii—C1S—C3S | 117.9 (2) |
C11—C13—H13A | 109.5 | C1Sii—C1S—H1S | 121.1 |
C11—C13—H13B | 109.5 | N1S—C1S—H1S | 121.1 |
H13A—C13—H13B | 109.5 | C2Sii—C2S—N1S | 121.3 (2) |
C11—C13—H13C | 109.5 | C2Sii—C2S—C3S | 121.3 (2) |
H13A—C13—H13C | 109.5 | C2Sii—C2S—H2S | 119.4 |
H13B—C13—H13C | 109.5 | N1S—C2S—H2S | 119.4 |
C11—C14—H14A | 109.5 | C2S—N1S—C1S | 120.8 (3) |
C11—C14—H14B | 109.5 | C2S—C3S—C1S | 120.8 (3) |
H14A—C14—H14B | 109.5 | C2S—C3S—H3S | 119.6 |
C11—C14—H14C | 109.5 | C1S—C3S—H3S | 119.6 |
Symmetry codes: (i) −x+1/2, −y+1/2, −z; (ii) −x, y, −z+1/2. |
Mg1—N1 | 1.9967 (11) | Mg1—O1 | 1.9764 (12) |
Mg1–O1 | 2.0088 (9) | Mg1—N1 | 2.3532 (16) |
Mg1—O1i | 2.0095 (9) | Mg1—N2 | 2.2631 (16) |
Mg1—N2 | 2.1474 (11) | ||
N1—Mg1—O1 | 120.34 (4) | O1–Mg1—O1 | 180.00 (4) |
N1—Mg1—O1i | 132.80 (4) | O1—Mg1—N2 | 89.52 (5) |
O1—Mg1–O1i | 79.62 (4) | O1—Mg1—N2 | 90.48 (5) |
N1—Mg1—N2 | 113.39 (4) | N2—Mg1—N2ii | 180.00 (10) |
O1—Mg1—N2 | 115.84 (4) | O1—Mg1—N1 | 84.02 (5) |
O1i—Mg1—N2 | 88.77 (4) | N2—Mg1—N1 | 90.37 (5) |
O1—Mg1—N1 | 95.98 (5) | ||
N2—Mg1—N1 | 89.63 (5) | ||
N1—Mg1—N1ii | 180.00 (8) |
Symmetry codes: (i) -x+1, -y+1, -z; (ii) -x+1/2, -y+1/2, -z. |