Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805033830/ya6262sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536805033830/ya6262Isup2.hkl |
CCDC reference: 294038
Key indicators
- Single-crystal X-ray study
- T = 103 K
- Mean (C-C) = 0.004 Å
- Disorder in main residue
- R factor = 0.068
- wR factor = 0.164
- Data-to-parameter ratio = 20.5
checkCIF/PLATON results
No syntax errors found
Alert level A PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.93
Author Response: Data was obtained on a four-circle CCD diffractometer with a low temperature system. In the triclinic system some regions were inaccessible, hence the comparatively low value for coverage. Coverage could be increased to 100% by restricting the data to d > 0.8, however we feel that the high angle data should be included even if results in the coverage being less than 100% |
PLAT770_ALERT_2_A Suspect C-H Bond in CIF: C8D -H71 .. 1.56 Ang.
Author Response: C8B is disordered over two positions; C8B & C8D with multiplicities of 0.855 and 0.145, respectively thus C8D is close to the H's attached to C8B |
Alert level C ABSTM02_ALERT_3_C The ratio of expected to reported Tmax/Tmin(RR') is < 0.90 Tmin and Tmax reported: 0.713 0.985 Tmin(prime) and Tmax expected: 0.944 0.985 RR(prime) = 0.755 Please check that your absorption correction is appropriate. REFLT03_ALERT_3_C Reflection count < 95% complete From the CIF: _diffrn_reflns_theta_max 28.30 From the CIF: _diffrn_reflns_theta_full 28.30 From the CIF: _reflns_number_total 6885 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 7367 Completeness (_total/calc) 93.46% PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large ............. 0.75 PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given ....... ? PLAT155_ALERT_4_C The Triclinic Unitcell is NOT Reduced .......... ? PLAT156_ALERT_4_C Axial System Input Cell not Standard ........... ? PLAT301_ALERT_3_C Main Residue Disorder ......................... 8.00 Perc. PLAT413_ALERT_2_C Short Inter XH3 .. XHn H5AA .. H9DA .. 2.13 Ang. PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 6 MG2 -MG1 -MG2 -O1B -177.00 7.00 2.566 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 12 MG2 -MG1 -MG2 -O1A -56.00 7.00 2.566 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 18 MG2 -MG1 -MG2 -O1C 64.00 7.00 2.566 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 25 MG2 -MG1 -MG2 -N1C 19.00 7.00 2.566 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 32 MG2 -MG1 -MG2 -N1B 139.00 7.00 2.566 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 39 MG2 -MG1 -MG2 -N1A -101.00 7.00 2.566 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 40 O1A -MG1 -O1A -C2A 3.00 0.00 2.566 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 47 O1A -MG1 -O1A -MG2 13.00 0.00 2.566 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 68 O1B -MG1 -O1B -C2B 87.00 8.00 2.566 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 75 O1B -MG1 -O1B -MG2 -65.00 8.00 2.566 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 90 O1C -MG1 -O1C -C2C -40.00 8.00 2.566 1.555 1.555 1.555 PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... # 97 O1C -MG1 -O1C -MG2 170.00 8.00 2.566 1.555 1.555 1.555 PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 52 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 31.90 Deg. C8D -C7B -C8B 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 37.20 Deg. C7B -C8D -H71 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 17.80 Deg. C9E -C8C -C9C 1.555 1.555 1.555
2 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 24 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 16 ALERT type 4 Improvement, methodology, query or suggestion
Data collection: SMART (Bruker, 2001); cell refinement: SMART; data reduction: SAINT (Bruker, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL.
[Mg3(C9H16NO)6] | Z = 1 |
Mr = 998.30 | F(000) = 546 |
Triclinic, P1 | Dx = 1.120 Mg m−3 |
a = 10.8426 (11) Å | Mo Kα radiation, λ = 0.71073 Å |
b = 10.7220 (11) Å | Cell parameters from 4561 reflections |
c = 14.7728 (16) Å | θ = 2.7–28.3° |
α = 100.564 (2)° | µ = 0.10 mm−1 |
β = 103.537 (2)° | T = 103 K |
γ = 111.743 (2)° | Plate, colourless |
V = 1479.9 (3) Å3 | 0.56 × 0.40 × 0.15 mm |
Bruker SMART 1K CCD area-detector diffractometer | 6885 independent reflections |
Radiation source: fine-focus sealed tube | 4115 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.050 |
φ and ω scans | θmax = 28.3°, θmin = 2.1° |
Absorption correction: multi-scan (SADABS; Sheldrick, 2002) | h = −14→14 |
Tmin = 0.713, Tmax = 0.985 | k = −14→14 |
10557 measured reflections | l = −19→19 |
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)] = 0.068 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.164 | H-atom parameters constrained |
S = 1.02 | w = 1/[σ2(Fo2) + (0.0592P)2 + 1.0113P] where P = (Fo2 + 2Fc2)/3 |
6885 reflections | (Δ/σ)max < 0.001 |
336 parameters | Δρmax = 0.32 e Å−3 |
11 restraints | Δρmin = −0.30 e Å−3 |
Experimental. Data was obtained on a four-circle diffractometer. In the triclinic system some regions were inaccessible, hence the comparatively low value for coverage. Coverage could be increased to 100% by restricting the data to d > 0.8, however we feel that the high angle data should be included even if it means that the coverage is less than 100% |
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 | Occ. (<1) | |
Mg1 | 0.0000 | 0.5000 | 0.5000 | 0.0202 (3) | |
Mg2 | −0.21656 (9) | 0.28382 (9) | 0.33200 (6) | 0.0207 (2) | |
O1A | −0.04601 (19) | 0.47285 (19) | 0.35167 (13) | 0.0249 (4) | |
O1B | −0.21869 (19) | 0.41750 (19) | 0.45290 (13) | 0.0255 (4) | |
O1C | −0.05805 (19) | 0.28664 (18) | 0.44622 (13) | 0.0251 (4) | |
N1A | −0.3281 (2) | 0.3404 (2) | 0.21288 (16) | 0.0263 (5) | |
N1B | −0.4061 (2) | 0.1255 (2) | 0.34456 (16) | 0.0272 (5) | |
N1C | −0.1696 (2) | 0.1335 (2) | 0.24028 (16) | 0.0268 (5) | |
C1A | 0.1177 (3) | 0.6767 (3) | 0.3301 (2) | 0.0355 (7) | |
H1AA | 0.1429 | 0.7291 | 0.3985 | 0.053* | |
H1AB | 0.1184 | 0.7397 | 0.2896 | 0.053* | |
H1AC | 0.1861 | 0.6392 | 0.3234 | 0.053* | |
C2A | −0.0267 (3) | 0.5573 (3) | 0.2974 (2) | 0.0274 (6) | |
C3A | −0.1280 (3) | 0.5426 (3) | 0.2160 (2) | 0.0318 (7) | |
H3AA | −0.0985 | 0.6067 | 0.1803 | 0.038* | |
C4A | −0.2730 (3) | 0.4431 (3) | 0.1774 (2) | 0.0279 (6) | |
C5A | −0.3588 (4) | 0.4639 (3) | 0.0881 (2) | 0.0412 (8) | |
H5AA | −0.4428 | 0.4688 | 0.0991 | 0.062* | |
H5AB | −0.3871 | 0.3847 | 0.0305 | 0.062* | |
H5AC | −0.3015 | 0.5517 | 0.0777 | 0.062* | |
C6A | −0.4811 (3) | 0.2516 (3) | 0.1695 (2) | 0.0277 (6) | |
H6AA | −0.5019 | 0.1556 | 0.1745 | 0.033* | |
H6AB | −0.5119 | 0.2448 | 0.0994 | 0.033* | |
C7A | −0.5639 (3) | 0.3113 (3) | 0.2206 (2) | 0.0306 (7) | |
H7AA | −0.5290 | 0.3234 | 0.2913 | 0.037* | |
H7AB | −0.5470 | 0.4052 | 0.2124 | 0.037* | |
C8A | −0.7217 (3) | 0.2166 (4) | 0.1805 (2) | 0.0423 (8) | |
H8AA | −0.7380 | 0.1210 | 0.1849 | 0.051* | |
H8AB | −0.7681 | 0.2534 | 0.2216 | 0.051* | |
C9A | −0.7887 (4) | 0.2067 (4) | 0.0753 (2) | 0.0562 (10) | |
H9AA | −0.8882 | 0.1398 | 0.0520 | 0.084* | |
H9AB | −0.7404 | 0.1744 | 0.0346 | 0.084* | |
H9AC | −0.7805 | 0.2995 | 0.0713 | 0.084* | |
C1B | −0.2903 (3) | 0.5308 (3) | 0.5724 (2) | 0.0364 (7) | |
H1BA | −0.1969 | 0.5658 | 0.6210 | 0.055* | |
H1BB | −0.3621 | 0.5052 | 0.6041 | 0.055* | |
H1BC | −0.2951 | 0.6044 | 0.5429 | 0.055* | |
C2B | −0.3161 (3) | 0.4021 (3) | 0.4935 (2) | 0.0274 (6) | |
C3B | −0.4364 (3) | 0.2804 (3) | 0.4690 (2) | 0.0304 (7) | |
H3BA | −0.4998 | 0.2845 | 0.5030 | 0.036* | |
C4B | −0.4790 (3) | 0.1482 (3) | 0.3992 (2) | 0.0282 (6) | |
C5B | −0.6195 (3) | 0.0336 (3) | 0.3927 (2) | 0.0396 (8) | |
H5BA | −0.6058 | −0.0478 | 0.4053 | 0.059* | |
H5BB | −0.6874 | 0.0050 | 0.3274 | 0.059* | |
H5BC | −0.6551 | 0.0703 | 0.4414 | 0.059* | |
C6B | −0.4596 (3) | −0.0186 (3) | 0.2780 (2) | 0.0296 (6) | |
H6BA | −0.4339 | −0.0122 | 0.2184 | 0.036* | |
H6BB | −0.5635 | −0.0646 | 0.2583 | 0.036* | |
C7B | −0.4009 (3) | −0.1094 (3) | 0.3248 (2) | 0.0388 (8) | |
H71 | −0.4441 | −0.1318 | 0.3728 | 0.047* | |
H72 | −0.3006 | −0.0565 | 0.3551 | 0.047* | |
C8B | −0.4303 (3) | −0.2475 (4) | 0.2472 (3) | 0.0393 (10) | 0.855 (5) |
H8BA | −0.3903 | −0.2221 | 0.1958 | 0.047* | 0.855 (5) |
H8BB | −0.3822 | −0.2982 | 0.2792 | 0.047* | 0.855 (5) |
C9B | −0.5865 (3) | −0.3443 (3) | 0.2002 (3) | 0.0409 (10) | 0.855 (5) |
H9BA | −0.5996 | −0.4287 | 0.1525 | 0.061* | 0.855 (5) |
H9BB | −0.6343 | −0.2952 | 0.1674 | 0.061* | 0.855 (5) |
H9BC | −0.6261 | −0.3715 | 0.2506 | 0.061* | 0.855 (5) |
C8D | −0.481 (3) | −0.256 (2) | 0.2822 (15) | 0.0393 (10) | 0.145 (5) |
H8DA | −0.5821 | −0.2836 | 0.2728 | 0.047* | 0.145 (5) |
H8DB | −0.4475 | −0.3086 | 0.3227 | 0.047* | 0.145 (5) |
C9D | −0.456 (3) | −0.281 (2) | 0.1850 (16) | 0.0409 (10) | 0.145 (5) |
H9DA | −0.5150 | −0.3795 | 0.1458 | 0.061* | 0.145 (5) |
H9DB | −0.3564 | −0.2611 | 0.1965 | 0.061* | 0.145 (5) |
H9DC | −0.4787 | −0.2191 | 0.1501 | 0.061* | 0.145 (5) |
C1C | 0.1060 (3) | 0.2293 (3) | 0.5490 (2) | 0.0350 (7) | |
H1CA | 0.1727 | 0.3289 | 0.5771 | 0.053* | |
H1CB | 0.1576 | 0.1720 | 0.5419 | 0.053* | |
H1CC | 0.0514 | 0.2016 | 0.5921 | 0.053* | |
C2C | 0.0071 (3) | 0.2067 (3) | 0.4497 (2) | 0.0288 (6) | |
C3C | −0.0075 (3) | 0.1061 (3) | 0.3701 (2) | 0.0308 (7) | |
H3CA | 0.0413 | 0.0504 | 0.3830 | 0.037* | |
C4C | −0.0879 (3) | 0.0747 (3) | 0.2693 (2) | 0.0263 (6) | |
C5C | −0.0696 (3) | −0.0363 (3) | 0.2000 (2) | 0.0362 (7) | |
H5CA | −0.0407 | 0.0004 | 0.1486 | 0.054* | |
H5CB | −0.1589 | −0.1212 | 0.1705 | 0.054* | |
H5CC | 0.0027 | −0.0595 | 0.2364 | 0.054* | |
C6C | −0.2359 (3) | 0.1008 (3) | 0.13353 (19) | 0.0301 (7) | |
H6CA | −0.3263 | 0.1083 | 0.1209 | 0.036* | |
H6CB | −0.2565 | 0.0026 | 0.1008 | 0.036* | |
C7C | −0.1414 (3) | 0.2001 (3) | 0.0902 (2) | 0.0352 (7) | |
H7CA | −0.1148 | 0.2986 | 0.1266 | 0.042* | |
H7CB | −0.0541 | 0.1872 | 0.0986 | 0.042* | |
C8C | −0.2114 (4) | 0.1758 (4) | −0.0171 (2) | 0.0471 (9) | |
H81 | −0.2441 | 0.0802 | −0.0532 | 0.056* | |
H82 | −0.2996 | 0.1888 | −0.0256 | 0.056* | |
C9C | −0.1177 (16) | 0.257 (3) | −0.0685 (16) | 0.062 (3) | 0.66 (5) |
H9CA | −0.0417 | 0.2276 | −0.0670 | 0.094* | 0.66 (5) |
H9CB | −0.0773 | 0.3578 | −0.0352 | 0.094* | 0.66 (5) |
H9CC | −0.1736 | 0.2369 | −0.1364 | 0.094* | 0.66 (5) |
C9E | −0.115 (4) | 0.295 (3) | −0.046 (2) | 0.062 (3) | 0.34 (5) |
H9EA | −0.1174 | 0.3831 | −0.0152 | 0.094* | 0.34 (5) |
H9EB | −0.1473 | 0.2742 | −0.1166 | 0.094* | 0.34 (5) |
H9EC | −0.0188 | 0.3042 | −0.0230 | 0.094* | 0.34 (5) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Mg1 | 0.0225 (7) | 0.0186 (6) | 0.0163 (6) | 0.0060 (5) | 0.0047 (5) | 0.0058 (5) |
Mg2 | 0.0220 (5) | 0.0188 (4) | 0.0172 (4) | 0.0054 (4) | 0.0046 (4) | 0.0058 (3) |
O1A | 0.0273 (11) | 0.0240 (9) | 0.0190 (9) | 0.0065 (8) | 0.0063 (8) | 0.0079 (8) |
O1B | 0.0256 (11) | 0.0275 (10) | 0.0210 (9) | 0.0087 (9) | 0.0075 (8) | 0.0081 (8) |
O1C | 0.0271 (11) | 0.0229 (9) | 0.0232 (10) | 0.0093 (8) | 0.0054 (8) | 0.0093 (8) |
N1A | 0.0257 (13) | 0.0239 (12) | 0.0239 (12) | 0.0080 (10) | 0.0044 (10) | 0.0058 (10) |
N1B | 0.0255 (13) | 0.0237 (12) | 0.0251 (12) | 0.0054 (10) | 0.0034 (10) | 0.0089 (10) |
N1C | 0.0268 (13) | 0.0258 (12) | 0.0224 (12) | 0.0089 (11) | 0.0050 (10) | 0.0044 (10) |
C1A | 0.0341 (18) | 0.0338 (16) | 0.0321 (16) | 0.0035 (14) | 0.0106 (14) | 0.0192 (13) |
C2A | 0.0321 (16) | 0.0233 (14) | 0.0234 (14) | 0.0073 (12) | 0.0102 (12) | 0.0079 (11) |
C3A | 0.0382 (18) | 0.0267 (15) | 0.0260 (15) | 0.0070 (13) | 0.0105 (13) | 0.0133 (12) |
C4A | 0.0318 (16) | 0.0301 (15) | 0.0211 (14) | 0.0136 (13) | 0.0064 (12) | 0.0085 (12) |
C5A | 0.045 (2) | 0.0410 (18) | 0.0357 (18) | 0.0171 (16) | 0.0061 (15) | 0.0206 (15) |
C6A | 0.0294 (16) | 0.0283 (14) | 0.0231 (14) | 0.0143 (13) | 0.0031 (12) | 0.0060 (11) |
C7A | 0.0338 (17) | 0.0318 (15) | 0.0243 (15) | 0.0165 (14) | 0.0058 (13) | 0.0041 (12) |
C8A | 0.0348 (19) | 0.048 (2) | 0.0388 (18) | 0.0172 (16) | 0.0127 (15) | 0.0009 (15) |
C9A | 0.038 (2) | 0.081 (3) | 0.041 (2) | 0.028 (2) | 0.0063 (16) | 0.0016 (19) |
C1B | 0.0387 (18) | 0.0367 (17) | 0.0377 (18) | 0.0164 (15) | 0.0199 (15) | 0.0102 (14) |
C2B | 0.0280 (16) | 0.0318 (15) | 0.0239 (14) | 0.0138 (13) | 0.0087 (12) | 0.0099 (12) |
C3B | 0.0259 (16) | 0.0374 (16) | 0.0281 (15) | 0.0110 (13) | 0.0123 (13) | 0.0113 (13) |
C4B | 0.0241 (15) | 0.0316 (15) | 0.0230 (14) | 0.0056 (13) | 0.0056 (12) | 0.0117 (12) |
C5B | 0.0285 (17) | 0.0408 (18) | 0.0366 (18) | 0.0011 (15) | 0.0112 (14) | 0.0113 (15) |
C6B | 0.0292 (16) | 0.0238 (14) | 0.0301 (15) | 0.0070 (12) | 0.0060 (13) | 0.0096 (12) |
C7B | 0.0361 (18) | 0.0310 (16) | 0.0392 (18) | 0.0086 (14) | 0.0010 (14) | 0.0151 (14) |
C8B | 0.045 (3) | 0.0286 (18) | 0.044 (3) | 0.0173 (18) | 0.0094 (19) | 0.0133 (18) |
C9B | 0.045 (2) | 0.0259 (18) | 0.044 (2) | 0.0161 (17) | 0.0028 (18) | 0.0051 (16) |
C8D | 0.045 (3) | 0.0286 (18) | 0.044 (3) | 0.0173 (18) | 0.0094 (19) | 0.0133 (18) |
C9D | 0.045 (2) | 0.0259 (18) | 0.044 (2) | 0.0161 (17) | 0.0028 (18) | 0.0051 (16) |
C1C | 0.0397 (18) | 0.0341 (16) | 0.0313 (16) | 0.0200 (15) | 0.0037 (14) | 0.0113 (13) |
C2C | 0.0285 (16) | 0.0251 (14) | 0.0307 (15) | 0.0083 (13) | 0.0074 (13) | 0.0133 (12) |
C3C | 0.0312 (16) | 0.0307 (15) | 0.0317 (16) | 0.0160 (13) | 0.0061 (13) | 0.0123 (13) |
C4C | 0.0265 (15) | 0.0228 (13) | 0.0276 (15) | 0.0075 (12) | 0.0107 (12) | 0.0075 (11) |
C5C | 0.0396 (19) | 0.0358 (17) | 0.0361 (17) | 0.0209 (15) | 0.0130 (14) | 0.0071 (14) |
C6C | 0.0338 (17) | 0.0309 (15) | 0.0206 (14) | 0.0124 (13) | 0.0052 (12) | 0.0045 (12) |
C7C | 0.0379 (18) | 0.0452 (18) | 0.0289 (16) | 0.0215 (15) | 0.0141 (14) | 0.0136 (14) |
C8C | 0.060 (2) | 0.053 (2) | 0.0315 (18) | 0.0258 (19) | 0.0146 (17) | 0.0176 (16) |
C9C | 0.068 (3) | 0.107 (8) | 0.034 (7) | 0.044 (5) | 0.030 (4) | 0.039 (7) |
C9E | 0.068 (3) | 0.107 (8) | 0.034 (7) | 0.044 (5) | 0.030 (4) | 0.039 (7) |
Mg1—O1A | 2.0692 (17) | C4B—C5B | 1.530 (4) |
Mg1—O1B | 2.0825 (19) | C5B—H5BA | 0.9800 |
Mg1—O1C | 2.0721 (18) | C5B—H5BB | 0.9800 |
Mg1—O1Ai | 2.0692 (17) | C5B—H5BC | 0.9800 |
Mg1—O1Bi | 2.0826 (19) | C6B—C7B | 1.526 (4) |
Mg1—Mg2 | 2.8593 (9) | C6B—H6BA | 0.9900 |
Mg1—Mg2i | 2.8594 (9) | C6B—H6BB | 0.9900 |
Mg2—O1A | 2.090 (2) | C7B—C8D | 1.41 (2) |
Mg2—O1B | 2.086 (2) | C7B—C8B | 1.569 (5) |
Mg2—O1C | 2.095 (2) | C7B—H71 | 0.9559 |
Mg2—N1A | 2.206 (2) | C7B—H72 | 0.9628 |
Mg2—N1B | 2.202 (2) | C8B—C9B | 1.520 (3) |
Mg2—N1C | 2.196 (2) | C8B—H8BA | 0.9900 |
O1A—C2A | 1.308 (3) | C8B—H8BB | 0.9900 |
O1B—C2B | 1.307 (3) | C9B—H9BA | 0.9800 |
O1C—C2C | 1.297 (3) | C9B—H9BB | 0.9800 |
N1A—C4A | 1.310 (4) | C9B—H9BC | 0.9800 |
N1A—C6A | 1.476 (4) | C8D—C9D | 1.520 (3) |
N1B—C4B | 1.305 (4) | C8D—H71 | 1.5574 |
N1B—C6B | 1.484 (3) | C8D—H8DA | 0.9900 |
N1C—C4C | 1.304 (4) | C8D—H8DB | 0.9900 |
N1C—C6C | 1.486 (3) | C9D—H9DA | 0.9800 |
C1A—C2A | 1.503 (4) | C9D—H9DB | 0.9800 |
C1A—H1AA | 0.9800 | C9D—H9DC | 0.9800 |
C1A—H1AB | 0.9800 | C1C—C2C | 1.517 (4) |
C1A—H1AC | 0.9800 | C1C—H1CA | 0.9800 |
C2A—C3A | 1.364 (4) | C1C—H1CB | 0.9800 |
C3A—C4A | 1.431 (4) | C1C—H1CC | 0.9800 |
C3A—H3AA | 0.9500 | C2C—C3C | 1.377 (4) |
C4A—C5A | 1.530 (4) | C3C—C4C | 1.442 (4) |
C5A—H5AA | 0.9800 | C3C—H3CA | 0.9500 |
C5A—H5AB | 0.9800 | C4C—C5C | 1.526 (4) |
C5A—H5AC | 0.9800 | C5C—H5CA | 0.9800 |
C6A—C7A | 1.533 (4) | C5C—H5CB | 0.9800 |
C6A—H6AA | 0.9900 | C5C—H5CC | 0.9800 |
C6A—H6AB | 0.9900 | C6C—C7C | 1.531 (4) |
C7A—C8A | 1.525 (4) | C6C—H6CA | 0.9900 |
C7A—H7AA | 0.9900 | C6C—H6CB | 0.9900 |
C7A—H7AB | 0.9900 | C7C—C8C | 1.514 (4) |
C8A—C9A | 1.520 (3) | C7C—H7CA | 0.9900 |
C8A—H8AA | 0.9900 | C7C—H7CB | 0.9900 |
C8A—H8AB | 0.9900 | C8C—C9E | 1.520 (3) |
C9A—H9AA | 0.9800 | C8C—C9C | 1.520 (3) |
C9A—H9AB | 0.9800 | C8C—H81 | 0.9505 |
C9A—H9AC | 0.9800 | C8C—H82 | 0.9996 |
C1B—C2B | 1.520 (4) | C9C—H9CA | 0.9800 |
C1B—H1BA | 0.9800 | C9C—H9CB | 0.9800 |
C1B—H1BB | 0.9800 | C9C—H9CC | 0.9800 |
C1B—H1BC | 0.9800 | C9E—H9EA | 0.9800 |
C2B—C3B | 1.371 (4) | C9E—H9EB | 0.9800 |
C3B—C4B | 1.429 (4) | C9E—H9EC | 0.9800 |
C3B—H3BA | 0.9500 | ||
O1Ai—Mg1—O1A | 180.0 | C2B—C1B—H1BA | 109.5 |
O1Ai—Mg1—O1Ci | 78.52 (7) | C2B—C1B—H1BB | 109.5 |
O1A—Mg1—O1Ci | 101.48 (7) | H1BA—C1B—H1BB | 109.5 |
O1Ai—Mg1—O1C | 101.48 (7) | C2B—C1B—H1BC | 109.5 |
O1A—Mg1—O1C | 78.52 (7) | H1BA—C1B—H1BC | 109.5 |
O1Ci—Mg1—O1C | 179.998 (1) | H1BB—C1B—H1BC | 109.5 |
O1Ai—Mg1—O1B | 101.46 (7) | O1B—C2B—C3B | 124.4 (3) |
O1A—Mg1—O1B | 78.54 (7) | O1B—C2B—C1B | 115.8 (2) |
O1Ci—Mg1—O1B | 101.89 (7) | C3B—C2B—C1B | 119.8 (3) |
O1C—Mg1—O1B | 78.11 (7) | C2B—C3B—C4B | 128.6 (3) |
O1Ai—Mg1—O1Bi | 78.54 (7) | C2B—C3B—H3BA | 115.7 |
O1A—Mg1—O1Bi | 101.46 (7) | C4B—C3B—H3BA | 115.7 |
O1Ci—Mg1—O1Bi | 78.11 (7) | N1B—C4B—C3B | 123.7 (3) |
O1C—Mg1—O1Bi | 101.89 (7) | N1B—C4B—C5B | 122.1 (3) |
O1B—Mg1—O1Bi | 180.0 | C3B—C4B—C5B | 114.3 (3) |
O1Ai—Mg1—Mg2 | 133.13 (5) | C4B—C5B—H5BA | 109.5 |
O1A—Mg1—Mg2 | 46.87 (5) | C4B—C5B—H5BB | 109.5 |
O1Ci—Mg1—Mg2 | 133.01 (5) | H5BA—C5B—H5BB | 109.5 |
O1C—Mg1—Mg2 | 46.99 (5) | C4B—C5B—H5BC | 109.5 |
O1B—Mg1—Mg2 | 46.73 (5) | H5BA—C5B—H5BC | 109.5 |
O1Bi—Mg1—Mg2 | 133.27 (5) | H5BB—C5B—H5BC | 109.5 |
O1Ai—Mg1—Mg2i | 46.87 (5) | N1B—C6B—C7B | 112.7 (2) |
O1A—Mg1—Mg2i | 133.13 (5) | N1B—C6B—H6BA | 109.1 |
O1Ci—Mg1—Mg2i | 46.99 (5) | C7B—C6B—H6BA | 109.1 |
O1C—Mg1—Mg2i | 133.01 (5) | N1B—C6B—H6BB | 109.1 |
O1B—Mg1—Mg2i | 133.27 (5) | C7B—C6B—H6BB | 109.1 |
O1Bi—Mg1—Mg2i | 46.73 (5) | H6BA—C6B—H6BB | 107.8 |
Mg2—Mg1—Mg2i | 180.0 | C8D—C7B—C6B | 115.3 (10) |
O1B—Mg2—O1A | 78.01 (8) | C8D—C7B—C8B | 31.9 (9) |
O1B—Mg2—O1C | 77.54 (8) | C6B—C7B—C8B | 111.7 (3) |
O1A—Mg2—O1C | 77.56 (8) | C8D—C7B—H71 | 79.7 |
O1B—Mg2—N1C | 162.25 (9) | C6B—C7B—H71 | 107.5 |
O1A—Mg2—N1C | 100.76 (9) | C8B—C7B—H71 | 110.5 |
O1C—Mg2—N1C | 84.88 (8) | C8D—C7B—H72 | 129.1 |
O1B—Mg2—N1B | 85.13 (8) | C6B—C7B—H72 | 108.7 |
O1A—Mg2—N1B | 162.96 (9) | C8B—C7B—H72 | 108.2 |
O1C—Mg2—N1B | 101.33 (8) | H71—C7B—H72 | 110.3 |
N1C—Mg2—N1B | 96.05 (9) | C9B—C8B—C7B | 112.4 (3) |
O1B—Mg2—N1A | 100.49 (8) | C9B—C8B—H8BA | 109.1 |
O1A—Mg2—N1A | 84.52 (8) | C7B—C8B—H8BA | 109.1 |
O1C—Mg2—N1A | 162.01 (9) | C9B—C8B—H8BB | 109.1 |
N1C—Mg2—N1A | 96.99 (9) | C7B—C8B—H8BB | 109.1 |
N1B—Mg2—N1A | 96.28 (9) | H8BA—C8B—H8BB | 107.9 |
O1B—Mg2—Mg1 | 46.64 (5) | C7B—C8D—C9D | 102.5 (17) |
O1A—Mg2—Mg1 | 46.27 (5) | C7B—C8D—H71 | 37.2 |
O1C—Mg2—Mg1 | 46.34 (5) | C9D—C8D—H71 | 139.5 |
N1C—Mg2—Mg1 | 120.43 (7) | C7B—C8D—H8DA | 111.3 |
N1B—Mg2—Mg1 | 121.32 (7) | C9D—C8D—H8DA | 111.3 |
N1A—Mg2—Mg1 | 119.94 (7) | H71—C8D—H8DA | 89.0 |
C2A—O1A—Mg1 | 134.98 (17) | C7B—C8D—H8DB | 111.3 |
C2A—O1A—Mg2 | 131.03 (17) | C9D—C8D—H8DB | 111.3 |
Mg1—O1A—Mg2 | 86.86 (7) | H71—C8D—H8DB | 93.0 |
C2B—O1B—Mg1 | 136.67 (17) | H8DA—C8D—H8DB | 109.2 |
C2B—O1B—Mg2 | 130.25 (17) | C8D—C9D—H9DA | 109.5 |
Mg1—O1B—Mg2 | 86.63 (7) | C8D—C9D—H9DB | 109.5 |
C2C—O1C—Mg1 | 135.24 (18) | H9DA—C9D—H9DB | 109.5 |
C2C—O1C—Mg2 | 130.86 (18) | C8D—C9D—H9DC | 109.5 |
Mg1—O1C—Mg2 | 86.67 (7) | H9DA—C9D—H9DC | 109.5 |
C4A—N1A—C6A | 117.5 (2) | H9DB—C9D—H9DC | 109.5 |
C4A—N1A—Mg2 | 126.99 (19) | C2C—C1C—H1CA | 109.5 |
C6A—N1A—Mg2 | 115.51 (17) | C2C—C1C—H1CB | 109.5 |
C4B—N1B—C6B | 118.1 (2) | H1CA—C1C—H1CB | 109.5 |
C4B—N1B—Mg2 | 126.62 (19) | C2C—C1C—H1CC | 109.5 |
C6B—N1B—Mg2 | 115.16 (18) | H1CA—C1C—H1CC | 109.5 |
C4C—N1C—C6C | 117.7 (2) | H1CB—C1C—H1CC | 109.5 |
C4C—N1C—Mg2 | 127.24 (18) | O1C—C2C—C3C | 124.3 (3) |
C6C—N1C—Mg2 | 115.01 (18) | O1C—C2C—C1C | 116.4 (2) |
C2A—C1A—H1AA | 109.5 | C3C—C2C—C1C | 119.3 (3) |
C2A—C1A—H1AB | 109.5 | C2C—C3C—C4C | 128.0 (3) |
H1AA—C1A—H1AB | 109.5 | C2C—C3C—H3CA | 116.0 |
C2A—C1A—H1AC | 109.5 | C4C—C3C—H3CA | 116.0 |
H1AA—C1A—H1AC | 109.5 | N1C—C4C—C3C | 123.6 (3) |
H1AB—C1A—H1AC | 109.5 | N1C—C4C—C5C | 123.3 (3) |
O1A—C2A—C3A | 124.1 (3) | C3C—C4C—C5C | 113.1 (3) |
O1A—C2A—C1A | 115.7 (2) | C4C—C5C—H5CA | 109.5 |
C3A—C2A—C1A | 120.1 (3) | C4C—C5C—H5CB | 109.5 |
C2A—C3A—C4A | 128.5 (3) | H5CA—C5C—H5CB | 109.5 |
C2A—C3A—H3AA | 115.8 | C4C—C5C—H5CC | 109.5 |
C4A—C3A—H3AA | 115.8 | H5CA—C5C—H5CC | 109.5 |
N1A—C4A—C3A | 123.6 (3) | H5CB—C5C—H5CC | 109.5 |
N1A—C4A—C5A | 122.2 (3) | N1C—C6C—C7C | 112.1 (2) |
C3A—C4A—C5A | 114.1 (3) | N1C—C6C—H6CA | 109.2 |
C4A—C5A—H5AA | 109.5 | C7C—C6C—H6CA | 109.2 |
C4A—C5A—H5AB | 109.5 | N1C—C6C—H6CB | 109.2 |
H5AA—C5A—H5AB | 109.5 | C7C—C6C—H6CB | 109.2 |
C4A—C5A—H5AC | 109.5 | H6CA—C6C—H6CB | 107.9 |
H5AA—C5A—H5AC | 109.5 | C8C—C7C—C6C | 112.9 (3) |
H5AB—C5A—H5AC | 109.5 | C8C—C7C—H7CA | 109.0 |
N1A—C6A—C7A | 111.7 (2) | C6C—C7C—H7CA | 109.0 |
N1A—C6A—H6AA | 109.3 | C8C—C7C—H7CB | 109.0 |
C7A—C6A—H6AA | 109.3 | C6C—C7C—H7CB | 109.0 |
N1A—C6A—H6AB | 109.3 | H7CA—C7C—H7CB | 107.8 |
C7A—C6A—H6AB | 109.3 | C7C—C8C—C9E | 106.8 (14) |
H6AA—C6A—H6AB | 107.9 | C7C—C8C—C9C | 115.9 (9) |
C8A—C7A—C6A | 112.5 (2) | C9E—C8C—C9C | 17.8 (12) |
C8A—C7A—H7AA | 109.1 | C7C—C8C—H81 | 110.7 |
C6A—C7A—H7AA | 109.1 | C9E—C8C—H81 | 121.3 |
C8A—C7A—H7AB | 109.1 | C9C—C8C—H81 | 103.6 |
C6A—C7A—H7AB | 109.1 | C7C—C8C—H82 | 109.0 |
H7AA—C7A—H7AB | 107.8 | C9E—C8C—H82 | 105.0 |
C9A—C8A—C7A | 113.0 (3) | C9C—C8C—H82 | 113.3 |
C9A—C8A—H8AA | 109.0 | H81—C8C—H82 | 103.4 |
C7A—C8A—H8AA | 109.0 | C8C—C9C—H9CA | 109.5 |
C9A—C8A—H8AB | 109.0 | C8C—C9C—H9CB | 109.5 |
C7A—C8A—H8AB | 109.0 | C8C—C9C—H9CC | 109.5 |
H8AA—C8A—H8AB | 107.8 | C8C—C9E—H9EA | 109.5 |
C8A—C9A—H9AA | 109.5 | C8C—C9E—H9EB | 109.5 |
C8A—C9A—H9AB | 109.5 | H9EA—C9E—H9EB | 109.5 |
H9AA—C9A—H9AB | 109.5 | C8C—C9E—H9EC | 109.5 |
C8A—C9A—H9AC | 109.5 | H9EA—C9E—H9EC | 109.5 |
H9AA—C9A—H9AC | 109.5 | H9EB—C9E—H9EC | 109.5 |
H9AB—C9A—H9AC | 109.5 | ||
O1Ai—Mg1—Mg2—O1B | 59.47 (10) | O1B—Mg2—O1C—C2C | 166.7 (2) |
O1A—Mg1—Mg2—O1B | −120.53 (10) | O1A—Mg2—O1C—C2C | −113.1 (2) |
O1Ci—Mg1—Mg2—O1B | −60.58 (10) | N1C—Mg2—O1C—C2C | −10.8 (2) |
O1C—Mg1—Mg2—O1B | 119.42 (10) | N1B—Mg2—O1C—C2C | 84.3 (2) |
O1Bi—Mg1—Mg2—O1B | 180.0 | N1A—Mg2—O1C—C2C | −107.7 (3) |
Mg2i—Mg1—Mg2—O1B | −177 (7) | Mg1—Mg2—O1C—C2C | −152.9 (3) |
O1Ai—Mg1—Mg2—O1A | 180.0 | O1B—Mg2—O1C—Mg1 | −40.44 (7) |
O1Ci—Mg1—Mg2—O1A | 59.95 (10) | O1A—Mg2—O1C—Mg1 | 39.83 (7) |
O1C—Mg1—Mg2—O1A | −120.05 (10) | N1C—Mg2—O1C—Mg1 | 142.05 (8) |
O1B—Mg1—Mg2—O1A | 120.53 (10) | N1B—Mg2—O1C—Mg1 | −122.79 (8) |
O1Bi—Mg1—Mg2—O1A | −59.47 (10) | N1A—Mg2—O1C—Mg1 | 45.2 (3) |
Mg2i—Mg1—Mg2—O1A | −56 (7) | O1B—Mg2—N1A—C4A | 86.2 (2) |
O1Ai—Mg1—Mg2—O1C | −59.95 (10) | O1A—Mg2—N1A—C4A | 9.5 (2) |
O1A—Mg1—Mg2—O1C | 120.05 (10) | O1C—Mg2—N1A—C4A | 4.2 (4) |
O1Ci—Mg1—Mg2—O1C | 180.0 | N1C—Mg2—N1A—C4A | −90.7 (2) |
O1B—Mg1—Mg2—O1C | −119.42 (10) | N1B—Mg2—N1A—C4A | 172.4 (2) |
O1Bi—Mg1—Mg2—O1C | 60.58 (10) | Mg1—Mg2—N1A—C4A | 40.5 (3) |
Mg2i—Mg1—Mg2—O1C | 64 (7) | O1B—Mg2—N1A—C6A | −93.92 (18) |
O1Ai—Mg1—Mg2—N1C | −105.22 (11) | O1A—Mg2—N1A—C6A | −170.63 (18) |
O1A—Mg1—Mg2—N1C | 74.78 (11) | O1C—Mg2—N1A—C6A | −175.9 (2) |
O1Ci—Mg1—Mg2—N1C | 134.73 (10) | N1C—Mg2—N1A—C6A | 89.17 (18) |
O1C—Mg1—Mg2—N1C | −45.27 (10) | N1B—Mg2—N1A—C6A | −7.74 (19) |
O1B—Mg1—Mg2—N1C | −164.68 (11) | Mg1—Mg2—N1A—C6A | −139.57 (16) |
O1Bi—Mg1—Mg2—N1C | 15.31 (11) | O1B—Mg2—N1B—C4B | 11.3 (2) |
Mg2i—Mg1—Mg2—N1C | 19 (7) | O1A—Mg2—N1B—C4B | 3.0 (5) |
O1Ai—Mg1—Mg2—N1B | 14.82 (11) | O1C—Mg2—N1B—C4B | 87.5 (2) |
O1A—Mg1—Mg2—N1B | −165.18 (11) | N1C—Mg2—N1B—C4B | 173.5 (2) |
O1Ci—Mg1—Mg2—N1B | −105.23 (11) | N1A—Mg2—N1B—C4B | −88.8 (2) |
O1C—Mg1—Mg2—N1B | 74.77 (11) | Mg1—Mg2—N1B—C4B | 42.1 (3) |
O1B—Mg1—Mg2—N1B | −44.65 (10) | O1B—Mg2—N1B—C6B | −173.37 (19) |
O1Bi—Mg1—Mg2—N1B | 135.35 (10) | O1A—Mg2—N1B—C6B | 178.4 (3) |
Mg2i—Mg1—Mg2—N1B | 139 (7) | O1C—Mg2—N1B—C6B | −97.13 (19) |
O1Ai—Mg1—Mg2—N1A | 134.70 (10) | N1C—Mg2—N1B—C6B | −11.17 (19) |
O1A—Mg1—Mg2—N1A | −45.30 (10) | N1A—Mg2—N1B—C6B | 86.58 (19) |
O1Ci—Mg1—Mg2—N1A | 14.65 (11) | Mg1—Mg2—N1B—C6B | −142.52 (16) |
O1C—Mg1—Mg2—N1A | −165.35 (11) | O1B—Mg2—N1C—C4C | 0.6 (5) |
O1B—Mg1—Mg2—N1A | 75.24 (10) | O1A—Mg2—N1C—C4C | 84.9 (2) |
O1Bi—Mg1—Mg2—N1A | −104.77 (10) | O1C—Mg2—N1C—C4C | 8.6 (2) |
Mg2i—Mg1—Mg2—N1A | −101 (7) | N1B—Mg2—N1C—C4C | −92.3 (2) |
O1Ai—Mg1—O1A—C2A | 26 (96) | N1A—Mg2—N1C—C4C | 170.6 (2) |
O1Ci—Mg1—O1A—C2A | 11.2 (3) | Mg1—Mg2—N1C—C4C | 39.7 (3) |
O1C—Mg1—O1A—C2A | −168.8 (3) | O1B—Mg2—N1C—C6C | −177.1 (3) |
O1B—Mg1—O1A—C2A | 111.2 (3) | O1A—Mg2—N1C—C6C | −92.84 (19) |
O1Bi—Mg1—O1A—C2A | −68.8 (3) | O1C—Mg2—N1C—C6C | −169.12 (19) |
Mg2—Mg1—O1A—C2A | 151.0 (3) | N1B—Mg2—N1C—C6C | 89.99 (19) |
Mg2i—Mg1—O1A—C2A | −29.0 (3) | N1A—Mg2—N1C—C6C | −7.1 (2) |
O1Ai—Mg1—O1A—Mg2 | −125 (96) | Mg1—Mg2—N1C—C6C | −138.05 (16) |
O1Ci—Mg1—O1A—Mg2 | −139.77 (7) | Mg1—O1A—C2A—C3A | −133.2 (3) |
O1C—Mg1—O1A—Mg2 | 40.23 (7) | Mg2—O1A—C2A—C3A | 6.9 (4) |
O1B—Mg1—O1A—Mg2 | −39.79 (7) | Mg1—O1A—C2A—C1A | 46.6 (4) |
O1Bi—Mg1—O1A—Mg2 | 140.21 (7) | Mg2—O1A—C2A—C1A | −173.30 (19) |
Mg2i—Mg1—O1A—Mg2 | 180.0 | O1A—C2A—C3A—C4A | 4.6 (5) |
O1B—Mg2—O1A—C2A | −113.1 (2) | C1A—C2A—C3A—C4A | −175.2 (3) |
O1C—Mg2—O1A—C2A | 167.2 (2) | C6A—N1A—C4A—C3A | 176.1 (2) |
N1C—Mg2—O1A—C2A | 84.9 (2) | Mg2—N1A—C4A—C3A | −4.0 (4) |
N1B—Mg2—O1A—C2A | −104.7 (4) | C6A—N1A—C4A—C5A | −5.7 (4) |
N1A—Mg2—O1A—C2A | −11.2 (2) | Mg2—N1A—C4A—C5A | 174.2 (2) |
Mg1—Mg2—O1A—C2A | −153.0 (3) | C2A—C3A—C4A—N1A | −5.7 (5) |
O1B—Mg2—O1A—Mg1 | 39.81 (7) | C2A—C3A—C4A—C5A | 175.9 (3) |
O1C—Mg2—O1A—Mg1 | −39.88 (7) | C4A—N1A—C6A—C7A | −88.8 (3) |
N1C—Mg2—O1A—Mg1 | −122.12 (8) | Mg2—N1A—C6A—C7A | 91.2 (2) |
N1B—Mg2—O1A—Mg1 | 48.2 (3) | N1A—C6A—C7A—C8A | −176.8 (2) |
N1A—Mg2—O1A—Mg1 | 141.78 (8) | C6A—C7A—C8A—C9A | −66.1 (4) |
O1Ai—Mg1—O1B—C2B | 11.6 (3) | Mg1—O1B—C2B—C3B | −133.5 (3) |
O1A—Mg1—O1B—C2B | −168.4 (3) | Mg2—O1B—C2B—C3B | 8.2 (4) |
O1Ci—Mg1—O1B—C2B | −68.9 (3) | Mg1—O1B—C2B—C1B | 46.8 (4) |
O1C—Mg1—O1B—C2B | 111.1 (3) | Mg2—O1B—C2B—C1B | −171.43 (19) |
O1Bi—Mg1—O1B—C2B | 87 (8) | O1B—C2B—C3B—C4B | 1.8 (5) |
Mg2—Mg1—O1B—C2B | 151.7 (3) | C1B—C2B—C3B—C4B | −178.6 (3) |
Mg2i—Mg1—O1B—C2B | −28.3 (3) | C6B—N1B—C4B—C3B | 177.4 (3) |
O1Ai—Mg1—O1B—Mg2 | −140.10 (7) | Mg2—N1B—C4B—C3B | −7.4 (4) |
O1A—Mg1—O1B—Mg2 | 39.90 (7) | C6B—N1B—C4B—C5B | −3.1 (4) |
O1Ci—Mg1—O1B—Mg2 | 139.39 (7) | Mg2—N1B—C4B—C5B | 172.2 (2) |
O1C—Mg1—O1B—Mg2 | −40.61 (7) | C2B—C3B—C4B—N1B | −1.8 (5) |
O1Bi—Mg1—O1B—Mg2 | −65 (8) | C2B—C3B—C4B—C5B | 178.6 (3) |
Mg2i—Mg1—O1B—Mg2 | 180.0 | C4B—N1B—C6B—C7B | −91.5 (3) |
O1A—Mg2—O1B—C2B | 165.7 (2) | Mg2—N1B—C6B—C7B | 92.7 (3) |
O1C—Mg2—O1B—C2B | −114.6 (2) | N1B—C6B—C7B—C8D | 158.4 (10) |
N1C—Mg2—O1B—C2B | −106.5 (3) | N1B—C6B—C7B—C8B | −167.0 (3) |
N1B—Mg2—O1B—C2B | −11.8 (2) | C8D—C7B—C8B—C9B | 38.8 (19) |
N1A—Mg2—O1B—C2B | 83.6 (2) | C6B—C7B—C8B—C9B | −64.6 (4) |
Mg1—Mg2—O1B—C2B | −154.8 (3) | C6B—C7B—C8D—C9D | 71.3 (18) |
O1A—Mg2—O1B—Mg1 | −39.52 (7) | C8B—C7B—C8D—C9D | −19.5 (12) |
O1C—Mg2—O1B—Mg1 | 40.19 (7) | Mg1—O1C—C2C—C3C | −132.6 (3) |
N1C—Mg2—O1B—Mg1 | 48.3 (3) | Mg2—O1C—C2C—C3C | 7.1 (4) |
N1B—Mg2—O1B—Mg1 | 142.95 (8) | Mg1—O1C—C2C—C1C | 46.9 (4) |
N1A—Mg2—O1B—Mg1 | −121.55 (8) | Mg2—O1C—C2C—C1C | −173.39 (19) |
O1Ai—Mg1—O1C—C2C | −69.4 (3) | O1C—C2C—C3C—C4C | 3.9 (5) |
O1A—Mg1—O1C—C2C | 110.6 (3) | C1C—C2C—C3C—C4C | −175.5 (3) |
O1Ci—Mg1—O1C—C2C | −40 (8) | C6C—N1C—C4C—C3C | 174.6 (3) |
O1B—Mg1—O1C—C2C | −168.9 (3) | Mg2—N1C—C4C—C3C | −3.1 (4) |
O1Bi—Mg1—O1C—C2C | 11.1 (3) | C6C—N1C—C4C—C5C | −6.5 (4) |
Mg2—Mg1—O1C—C2C | 150.7 (3) | Mg2—N1C—C4C—C5C | 175.8 (2) |
Mg2i—Mg1—O1C—C2C | −29.3 (3) | C2C—C3C—C4C—N1C | −5.7 (5) |
O1Ai—Mg1—O1C—Mg2 | 139.87 (7) | C2C—C3C—C4C—C5C | 175.3 (3) |
O1A—Mg1—O1C—Mg2 | −40.13 (7) | C4C—N1C—C6C—C7C | −87.4 (3) |
O1Ci—Mg1—O1C—Mg2 | 170 (8) | Mg2—N1C—C6C—C7C | 90.5 (2) |
O1B—Mg1—O1C—Mg2 | 40.40 (7) | N1C—C6C—C7C—C8C | −175.6 (3) |
O1Bi—Mg1—O1C—Mg2 | −139.60 (7) | C6C—C7C—C8C—C9E | 171.5 (16) |
Mg2i—Mg1—O1C—Mg2 | 180.0 | C6C—C7C—C8C—C9C | −172.1 (12) |
Symmetry code: (i) −x, −y+1, −z+1. |
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