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Acta Cryst. (2005). E61, m2598-m2600
https://doi.org/10.1107/S1600536805033830
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Hexakis[μ2-4-(N-n-butyl­imino)pentan-2-onato]trimagnesium(II)

J. S. Matthews, T. S. Ouattara and R. J. Butcher
The title compound, [Mg3(C9H16NO)6], represents a trimeric complex with all Mg atoms having octa­hedral coordination. The central Mg atom occupies a special position on a crystallographic inversion centre and is coordinated by six O atoms [Mg—O = 2.069 (2), 2.083 (2) and 2.072 (2) Å], all of which have bridging functions. Each of the peripheral Mg atoms is coordinated by three bridging O atoms [Mg—O = 2.090 (2), 2.086 (2) and 2.095 (2) Å] and three terminal N atoms of the butyl­imino groups [Mg—N = 2.206 (2), 2.202 (2) and 2.196 (2) Å].
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Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805033830/ya6262sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805033830/ya6262Isup2.hkl
Contains datablock I

CCDC reference: 294038

checkCIF report

Key indicators

  • Single-crystal X-ray study
  • T = 103 K
  • Mean [sigma](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
Computing details top

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.

Hexakis[µ2-4-(N-n-butylimino)pentan-2-onato]trimagnesium(II) top
Crystal data top
[Mg3(C9H16NO)6]Z = 1
Mr = 998.30F(000) = 546
Triclinic, P1Dx = 1.120 Mg m−3
a = 10.8426 (11) ÅMo Kα radiation, λ = 0.71073 Å
b = 10.7220 (11) ÅCell parameters from 4561 reflections
c = 14.7728 (16) Åθ = 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) Å30.56 × 0.40 × 0.15 mm
Data collection top
Bruker SMART 1K CCD area-detector
diffractometer		6885 independent reflections
Radiation source: fine-focus sealed tube4115 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.050
φ and ω scansθmax = 28.3°, θmin = 2.1°
Absorption correction: multi-scan
(SADABS; Sheldrick, 2002)		h = −14→14
Tmin = 0.713, Tmax = 0.985k = −14→14
10557 measured reflectionsl = −19→19
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.068Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.164H-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 parametersΔρmax = 0.32 e Å−3
11 restraintsΔρmin = −0.30 e Å−3
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Mg10.00000.50000.50000.0202 (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)
C1A0.1177 (3)0.6767 (3)0.3301 (2)0.0355 (7)
H1AA0.14290.72910.39850.053*
H1AB0.11840.73970.28960.053*
H1AC0.18610.63920.32340.053*
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−0.09850.60670.18030.038*
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−0.44280.46880.09910.062*
H5AB−0.38710.38470.03050.062*
H5AC−0.30150.55170.07770.062*
C6A−0.4811 (3)0.2516 (3)0.1695 (2)0.0277 (6)
H6AA−0.50190.15560.17450.033*
H6AB−0.51190.24480.09940.033*
C7A−0.5639 (3)0.3113 (3)0.2206 (2)0.0306 (7)
H7AA−0.52900.32340.29130.037*
H7AB−0.54700.40520.21240.037*
C8A−0.7217 (3)0.2166 (4)0.1805 (2)0.0423 (8)
H8AA−0.73800.12100.18490.051*
H8AB−0.76810.25340.22160.051*
C9A−0.7887 (4)0.2067 (4)0.0753 (2)0.0562 (10)
H9AA−0.88820.13980.05200.084*
H9AB−0.74040.17440.03460.084*
H9AC−0.78050.29950.07130.084*
C1B−0.2903 (3)0.5308 (3)0.5724 (2)0.0364 (7)
H1BA−0.19690.56580.62100.055*
H1BB−0.36210.50520.60410.055*
H1BC−0.29510.60440.54290.055*
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−0.49980.28450.50300.036*
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−0.6058−0.04780.40530.059*
H5BB−0.68740.00500.32740.059*
H5BC−0.65510.07030.44140.059*
C6B−0.4596 (3)−0.0186 (3)0.2780 (2)0.0296 (6)
H6BA−0.4339−0.01220.21840.036*
H6BB−0.5635−0.06460.25830.036*
C7B−0.4009 (3)−0.1094 (3)0.3248 (2)0.0388 (8)
H71−0.4441−0.13180.37280.047*
H72−0.3006−0.05650.35510.047*
C8B−0.4303 (3)−0.2475 (4)0.2472 (3)0.0393 (10)0.855 (5)
H8BA−0.3903−0.22210.19580.047*0.855 (5)
H8BB−0.3822−0.29820.27920.047*0.855 (5)
C9B−0.5865 (3)−0.3443 (3)0.2002 (3)0.0409 (10)0.855 (5)
H9BA−0.5996−0.42870.15250.061*0.855 (5)
H9BB−0.6343−0.29520.16740.061*0.855 (5)
H9BC−0.6261−0.37150.25060.061*0.855 (5)
C8D−0.481 (3)−0.256 (2)0.2822 (15)0.0393 (10)0.145 (5)
H8DA−0.5821−0.28360.27280.047*0.145 (5)
H8DB−0.4475−0.30860.32270.047*0.145 (5)
C9D−0.456 (3)−0.281 (2)0.1850 (16)0.0409 (10)0.145 (5)
H9DA−0.5150−0.37950.14580.061*0.145 (5)
H9DB−0.3564−0.26110.19650.061*0.145 (5)
H9DC−0.4787−0.21910.15010.061*0.145 (5)
C1C0.1060 (3)0.2293 (3)0.5490 (2)0.0350 (7)
H1CA0.17270.32890.57710.053*
H1CB0.15760.17200.54190.053*
H1CC0.05140.20160.59210.053*
C2C0.0071 (3)0.2067 (3)0.4497 (2)0.0288 (6)
C3C−0.0075 (3)0.1061 (3)0.3701 (2)0.0308 (7)
H3CA0.04130.05040.38300.037*
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−0.04070.00040.14860.054*
H5CB−0.1589−0.12120.17050.054*
H5CC0.0027−0.05950.23640.054*
C6C−0.2359 (3)0.1008 (3)0.13353 (19)0.0301 (7)
H6CA−0.32630.10830.12090.036*
H6CB−0.25650.00260.10080.036*
C7C−0.1414 (3)0.2001 (3)0.0902 (2)0.0352 (7)
H7CA−0.11480.29860.12660.042*
H7CB−0.05410.18720.09860.042*
C8C−0.2114 (4)0.1758 (4)−0.0171 (2)0.0471 (9)
H81−0.24410.0802−0.05320.056*
H82−0.29960.1888−0.02560.056*
C9C−0.1177 (16)0.257 (3)−0.0685 (16)0.062 (3)0.66 (5)
H9CA−0.04170.2276−0.06700.094*0.66 (5)
H9CB−0.07730.3578−0.03520.094*0.66 (5)
H9CC−0.17360.2369−0.13640.094*0.66 (5)
C9E−0.115 (4)0.295 (3)−0.046 (2)0.062 (3)0.34 (5)
H9EA−0.11740.3831−0.01520.094*0.34 (5)
H9EB−0.14730.2742−0.11660.094*0.34 (5)
H9EC−0.01880.3042−0.02300.094*0.34 (5)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mg10.0225 (7)0.0186 (6)0.0163 (6)0.0060 (5)0.0047 (5)0.0058 (5)
Mg20.0220 (5)0.0188 (4)0.0172 (4)0.0054 (4)0.0046 (4)0.0058 (3)
O1A0.0273 (11)0.0240 (9)0.0190 (9)0.0065 (8)0.0063 (8)0.0079 (8)
O1B0.0256 (11)0.0275 (10)0.0210 (9)0.0087 (9)0.0075 (8)0.0081 (8)
O1C0.0271 (11)0.0229 (9)0.0232 (10)0.0093 (8)0.0054 (8)0.0093 (8)
N1A0.0257 (13)0.0239 (12)0.0239 (12)0.0080 (10)0.0044 (10)0.0058 (10)
N1B0.0255 (13)0.0237 (12)0.0251 (12)0.0054 (10)0.0034 (10)0.0089 (10)
N1C0.0268 (13)0.0258 (12)0.0224 (12)0.0089 (11)0.0050 (10)0.0044 (10)
C1A0.0341 (18)0.0338 (16)0.0321 (16)0.0035 (14)0.0106 (14)0.0192 (13)
C2A0.0321 (16)0.0233 (14)0.0234 (14)0.0073 (12)0.0102 (12)0.0079 (11)
C3A0.0382 (18)0.0267 (15)0.0260 (15)0.0070 (13)0.0105 (13)0.0133 (12)
C4A0.0318 (16)0.0301 (15)0.0211 (14)0.0136 (13)0.0064 (12)0.0085 (12)
C5A0.045 (2)0.0410 (18)0.0357 (18)0.0171 (16)0.0061 (15)0.0206 (15)
C6A0.0294 (16)0.0283 (14)0.0231 (14)0.0143 (13)0.0031 (12)0.0060 (11)
C7A0.0338 (17)0.0318 (15)0.0243 (15)0.0165 (14)0.0058 (13)0.0041 (12)
C8A0.0348 (19)0.048 (2)0.0388 (18)0.0172 (16)0.0127 (15)0.0009 (15)
C9A0.038 (2)0.081 (3)0.041 (2)0.028 (2)0.0063 (16)0.0016 (19)
C1B0.0387 (18)0.0367 (17)0.0377 (18)0.0164 (15)0.0199 (15)0.0102 (14)
C2B0.0280 (16)0.0318 (15)0.0239 (14)0.0138 (13)0.0087 (12)0.0099 (12)
C3B0.0259 (16)0.0374 (16)0.0281 (15)0.0110 (13)0.0123 (13)0.0113 (13)
C4B0.0241 (15)0.0316 (15)0.0230 (14)0.0056 (13)0.0056 (12)0.0117 (12)
C5B0.0285 (17)0.0408 (18)0.0366 (18)0.0011 (15)0.0112 (14)0.0113 (15)
C6B0.0292 (16)0.0238 (14)0.0301 (15)0.0070 (12)0.0060 (13)0.0096 (12)
C7B0.0361 (18)0.0310 (16)0.0392 (18)0.0086 (14)0.0010 (14)0.0151 (14)
C8B0.045 (3)0.0286 (18)0.044 (3)0.0173 (18)0.0094 (19)0.0133 (18)
C9B0.045 (2)0.0259 (18)0.044 (2)0.0161 (17)0.0028 (18)0.0051 (16)
C8D0.045 (3)0.0286 (18)0.044 (3)0.0173 (18)0.0094 (19)0.0133 (18)
C9D0.045 (2)0.0259 (18)0.044 (2)0.0161 (17)0.0028 (18)0.0051 (16)
C1C0.0397 (18)0.0341 (16)0.0313 (16)0.0200 (15)0.0037 (14)0.0113 (13)
C2C0.0285 (16)0.0251 (14)0.0307 (15)0.0083 (13)0.0074 (13)0.0133 (12)
C3C0.0312 (16)0.0307 (15)0.0317 (16)0.0160 (13)0.0061 (13)0.0123 (13)
C4C0.0265 (15)0.0228 (13)0.0276 (15)0.0075 (12)0.0107 (12)0.0075 (11)
C5C0.0396 (19)0.0358 (17)0.0361 (17)0.0209 (15)0.0130 (14)0.0071 (14)
C6C0.0338 (17)0.0309 (15)0.0206 (14)0.0124 (13)0.0052 (12)0.0045 (12)
C7C0.0379 (18)0.0452 (18)0.0289 (16)0.0215 (15)0.0141 (14)0.0136 (14)
C8C0.060 (2)0.053 (2)0.0315 (18)0.0258 (19)0.0146 (17)0.0176 (16)
C9C0.068 (3)0.107 (8)0.034 (7)0.044 (5)0.030 (4)0.039 (7)
C9E0.068 (3)0.107 (8)0.034 (7)0.044 (5)0.030 (4)0.039 (7)
Geometric parameters (Å, º) top
Mg1—O1A2.0692 (17)C4B—C5B1.530 (4)
Mg1—O1B2.0825 (19)C5B—H5BA0.9800
Mg1—O1C2.0721 (18)C5B—H5BB0.9800
Mg1—O1Ai2.0692 (17)C5B—H5BC0.9800
Mg1—O1Bi2.0826 (19)C6B—C7B1.526 (4)
Mg1—Mg22.8593 (9)C6B—H6BA0.9900
Mg1—Mg2i2.8594 (9)C6B—H6BB0.9900
Mg2—O1A2.090 (2)C7B—C8D1.41 (2)
Mg2—O1B2.086 (2)C7B—C8B1.569 (5)
Mg2—O1C2.095 (2)C7B—H710.9559
Mg2—N1A2.206 (2)C7B—H720.9628
Mg2—N1B2.202 (2)C8B—C9B1.520 (3)
Mg2—N1C2.196 (2)C8B—H8BA0.9900
O1A—C2A1.308 (3)C8B—H8BB0.9900
O1B—C2B1.307 (3)C9B—H9BA0.9800
O1C—C2C1.297 (3)C9B—H9BB0.9800
N1A—C4A1.310 (4)C9B—H9BC0.9800
N1A—C6A1.476 (4)C8D—C9D1.520 (3)
N1B—C4B1.305 (4)C8D—H711.5574
N1B—C6B1.484 (3)C8D—H8DA0.9900
N1C—C4C1.304 (4)C8D—H8DB0.9900
N1C—C6C1.486 (3)C9D—H9DA0.9800
C1A—C2A1.503 (4)C9D—H9DB0.9800
C1A—H1AA0.9800C9D—H9DC0.9800
C1A—H1AB0.9800C1C—C2C1.517 (4)
C1A—H1AC0.9800C1C—H1CA0.9800
C2A—C3A1.364 (4)C1C—H1CB0.9800
C3A—C4A1.431 (4)C1C—H1CC0.9800
C3A—H3AA0.9500C2C—C3C1.377 (4)
C4A—C5A1.530 (4)C3C—C4C1.442 (4)
C5A—H5AA0.9800C3C—H3CA0.9500
C5A—H5AB0.9800C4C—C5C1.526 (4)
C5A—H5AC0.9800C5C—H5CA0.9800
C6A—C7A1.533 (4)C5C—H5CB0.9800
C6A—H6AA0.9900C5C—H5CC0.9800
C6A—H6AB0.9900C6C—C7C1.531 (4)
C7A—C8A1.525 (4)C6C—H6CA0.9900
C7A—H7AA0.9900C6C—H6CB0.9900
C7A—H7AB0.9900C7C—C8C1.514 (4)
C8A—C9A1.520 (3)C7C—H7CA0.9900
C8A—H8AA0.9900C7C—H7CB0.9900
C8A—H8AB0.9900C8C—C9E1.520 (3)
C9A—H9AA0.9800C8C—C9C1.520 (3)
C9A—H9AB0.9800C8C—H810.9505
C9A—H9AC0.9800C8C—H820.9996
C1B—C2B1.520 (4)C9C—H9CA0.9800
C1B—H1BA0.9800C9C—H9CB0.9800
C1B—H1BB0.9800C9C—H9CC0.9800
C1B—H1BC0.9800C9E—H9EA0.9800
C2B—C3B1.371 (4)C9E—H9EB0.9800
C3B—C4B1.429 (4)C9E—H9EC0.9800
C3B—H3BA0.9500
O1Ai—Mg1—O1A180.0C2B—C1B—H1BA109.5
O1Ai—Mg1—O1Ci78.52 (7)C2B—C1B—H1BB109.5
O1A—Mg1—O1Ci101.48 (7)H1BA—C1B—H1BB109.5
O1Ai—Mg1—O1C101.48 (7)C2B—C1B—H1BC109.5
O1A—Mg1—O1C78.52 (7)H1BA—C1B—H1BC109.5
O1Ci—Mg1—O1C179.998 (1)H1BB—C1B—H1BC109.5
O1Ai—Mg1—O1B101.46 (7)O1B—C2B—C3B124.4 (3)
O1A—Mg1—O1B78.54 (7)O1B—C2B—C1B115.8 (2)
O1Ci—Mg1—O1B101.89 (7)C3B—C2B—C1B119.8 (3)
O1C—Mg1—O1B78.11 (7)C2B—C3B—C4B128.6 (3)
O1Ai—Mg1—O1Bi78.54 (7)C2B—C3B—H3BA115.7
O1A—Mg1—O1Bi101.46 (7)C4B—C3B—H3BA115.7
O1Ci—Mg1—O1Bi78.11 (7)N1B—C4B—C3B123.7 (3)
O1C—Mg1—O1Bi101.89 (7)N1B—C4B—C5B122.1 (3)
O1B—Mg1—O1Bi180.0C3B—C4B—C5B114.3 (3)
O1Ai—Mg1—Mg2133.13 (5)C4B—C5B—H5BA109.5
O1A—Mg1—Mg246.87 (5)C4B—C5B—H5BB109.5
O1Ci—Mg1—Mg2133.01 (5)H5BA—C5B—H5BB109.5
O1C—Mg1—Mg246.99 (5)C4B—C5B—H5BC109.5
O1B—Mg1—Mg246.73 (5)H5BA—C5B—H5BC109.5
O1Bi—Mg1—Mg2133.27 (5)H5BB—C5B—H5BC109.5
O1Ai—Mg1—Mg2i46.87 (5)N1B—C6B—C7B112.7 (2)
O1A—Mg1—Mg2i133.13 (5)N1B—C6B—H6BA109.1
O1Ci—Mg1—Mg2i46.99 (5)C7B—C6B—H6BA109.1
O1C—Mg1—Mg2i133.01 (5)N1B—C6B—H6BB109.1
O1B—Mg1—Mg2i133.27 (5)C7B—C6B—H6BB109.1
O1Bi—Mg1—Mg2i46.73 (5)H6BA—C6B—H6BB107.8
Mg2—Mg1—Mg2i180.0C8D—C7B—C6B115.3 (10)
O1B—Mg2—O1A78.01 (8)C8D—C7B—C8B31.9 (9)
O1B—Mg2—O1C77.54 (8)C6B—C7B—C8B111.7 (3)
O1A—Mg2—O1C77.56 (8)C8D—C7B—H7179.7
O1B—Mg2—N1C162.25 (9)C6B—C7B—H71107.5
O1A—Mg2—N1C100.76 (9)C8B—C7B—H71110.5
O1C—Mg2—N1C84.88 (8)C8D—C7B—H72129.1
O1B—Mg2—N1B85.13 (8)C6B—C7B—H72108.7
O1A—Mg2—N1B162.96 (9)C8B—C7B—H72108.2
O1C—Mg2—N1B101.33 (8)H71—C7B—H72110.3
N1C—Mg2—N1B96.05 (9)C9B—C8B—C7B112.4 (3)
O1B—Mg2—N1A100.49 (8)C9B—C8B—H8BA109.1
O1A—Mg2—N1A84.52 (8)C7B—C8B—H8BA109.1
O1C—Mg2—N1A162.01 (9)C9B—C8B—H8BB109.1
N1C—Mg2—N1A96.99 (9)C7B—C8B—H8BB109.1
N1B—Mg2—N1A96.28 (9)H8BA—C8B—H8BB107.9
O1B—Mg2—Mg146.64 (5)C7B—C8D—C9D102.5 (17)
O1A—Mg2—Mg146.27 (5)C7B—C8D—H7137.2
O1C—Mg2—Mg146.34 (5)C9D—C8D—H71139.5
N1C—Mg2—Mg1120.43 (7)C7B—C8D—H8DA111.3
N1B—Mg2—Mg1121.32 (7)C9D—C8D—H8DA111.3
N1A—Mg2—Mg1119.94 (7)H71—C8D—H8DA89.0
C2A—O1A—Mg1134.98 (17)C7B—C8D—H8DB111.3
C2A—O1A—Mg2131.03 (17)C9D—C8D—H8DB111.3
Mg1—O1A—Mg286.86 (7)H71—C8D—H8DB93.0
C2B—O1B—Mg1136.67 (17)H8DA—C8D—H8DB109.2
C2B—O1B—Mg2130.25 (17)C8D—C9D—H9DA109.5
Mg1—O1B—Mg286.63 (7)C8D—C9D—H9DB109.5
C2C—O1C—Mg1135.24 (18)H9DA—C9D—H9DB109.5
C2C—O1C—Mg2130.86 (18)C8D—C9D—H9DC109.5
Mg1—O1C—Mg286.67 (7)H9DA—C9D—H9DC109.5
C4A—N1A—C6A117.5 (2)H9DB—C9D—H9DC109.5
C4A—N1A—Mg2126.99 (19)C2C—C1C—H1CA109.5
C6A—N1A—Mg2115.51 (17)C2C—C1C—H1CB109.5
C4B—N1B—C6B118.1 (2)H1CA—C1C—H1CB109.5
C4B—N1B—Mg2126.62 (19)C2C—C1C—H1CC109.5
C6B—N1B—Mg2115.16 (18)H1CA—C1C—H1CC109.5
C4C—N1C—C6C117.7 (2)H1CB—C1C—H1CC109.5
C4C—N1C—Mg2127.24 (18)O1C—C2C—C3C124.3 (3)
C6C—N1C—Mg2115.01 (18)O1C—C2C—C1C116.4 (2)
C2A—C1A—H1AA109.5C3C—C2C—C1C119.3 (3)
C2A—C1A—H1AB109.5C2C—C3C—C4C128.0 (3)
H1AA—C1A—H1AB109.5C2C—C3C—H3CA116.0
C2A—C1A—H1AC109.5C4C—C3C—H3CA116.0
H1AA—C1A—H1AC109.5N1C—C4C—C3C123.6 (3)
H1AB—C1A—H1AC109.5N1C—C4C—C5C123.3 (3)
O1A—C2A—C3A124.1 (3)C3C—C4C—C5C113.1 (3)
O1A—C2A—C1A115.7 (2)C4C—C5C—H5CA109.5
C3A—C2A—C1A120.1 (3)C4C—C5C—H5CB109.5
C2A—C3A—C4A128.5 (3)H5CA—C5C—H5CB109.5
C2A—C3A—H3AA115.8C4C—C5C—H5CC109.5
C4A—C3A—H3AA115.8H5CA—C5C—H5CC109.5
N1A—C4A—C3A123.6 (3)H5CB—C5C—H5CC109.5
N1A—C4A—C5A122.2 (3)N1C—C6C—C7C112.1 (2)
C3A—C4A—C5A114.1 (3)N1C—C6C—H6CA109.2
C4A—C5A—H5AA109.5C7C—C6C—H6CA109.2
C4A—C5A—H5AB109.5N1C—C6C—H6CB109.2
H5AA—C5A—H5AB109.5C7C—C6C—H6CB109.2
C4A—C5A—H5AC109.5H6CA—C6C—H6CB107.9
H5AA—C5A—H5AC109.5C8C—C7C—C6C112.9 (3)
H5AB—C5A—H5AC109.5C8C—C7C—H7CA109.0
N1A—C6A—C7A111.7 (2)C6C—C7C—H7CA109.0
N1A—C6A—H6AA109.3C8C—C7C—H7CB109.0
C7A—C6A—H6AA109.3C6C—C7C—H7CB109.0
N1A—C6A—H6AB109.3H7CA—C7C—H7CB107.8
C7A—C6A—H6AB109.3C7C—C8C—C9E106.8 (14)
H6AA—C6A—H6AB107.9C7C—C8C—C9C115.9 (9)
C8A—C7A—C6A112.5 (2)C9E—C8C—C9C17.8 (12)
C8A—C7A—H7AA109.1C7C—C8C—H81110.7
C6A—C7A—H7AA109.1C9E—C8C—H81121.3
C8A—C7A—H7AB109.1C9C—C8C—H81103.6
C6A—C7A—H7AB109.1C7C—C8C—H82109.0
H7AA—C7A—H7AB107.8C9E—C8C—H82105.0
C9A—C8A—C7A113.0 (3)C9C—C8C—H82113.3
C9A—C8A—H8AA109.0H81—C8C—H82103.4
C7A—C8A—H8AA109.0C8C—C9C—H9CA109.5
C9A—C8A—H8AB109.0C8C—C9C—H9CB109.5
C7A—C8A—H8AB109.0C8C—C9C—H9CC109.5
H8AA—C8A—H8AB107.8C8C—C9E—H9EA109.5
C8A—C9A—H9AA109.5C8C—C9E—H9EB109.5
C8A—C9A—H9AB109.5H9EA—C9E—H9EB109.5
H9AA—C9A—H9AB109.5C8C—C9E—H9EC109.5
C8A—C9A—H9AC109.5H9EA—C9E—H9EC109.5
H9AA—C9A—H9AC109.5H9EB—C9E—H9EC109.5
H9AB—C9A—H9AC109.5
O1Ai—Mg1—Mg2—O1B59.47 (10)O1B—Mg2—O1C—C2C166.7 (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—O1B119.42 (10)N1B—Mg2—O1C—C2C84.3 (2)
O1Bi—Mg1—Mg2—O1B180.0N1A—Mg2—O1C—C2C−107.7 (3)
Mg2i—Mg1—Mg2—O1B−177 (7)Mg1—Mg2—O1C—C2C−152.9 (3)
O1Ai—Mg1—Mg2—O1A180.0O1B—Mg2—O1C—Mg1−40.44 (7)
O1Ci—Mg1—Mg2—O1A59.95 (10)O1A—Mg2—O1C—Mg139.83 (7)
O1C—Mg1—Mg2—O1A−120.05 (10)N1C—Mg2—O1C—Mg1142.05 (8)
O1B—Mg1—Mg2—O1A120.53 (10)N1B—Mg2—O1C—Mg1−122.79 (8)
O1Bi—Mg1—Mg2—O1A−59.47 (10)N1A—Mg2—O1C—Mg145.2 (3)
Mg2i—Mg1—Mg2—O1A−56 (7)O1B—Mg2—N1A—C4A86.2 (2)
O1Ai—Mg1—Mg2—O1C−59.95 (10)O1A—Mg2—N1A—C4A9.5 (2)
O1A—Mg1—Mg2—O1C120.05 (10)O1C—Mg2—N1A—C4A4.2 (4)
O1Ci—Mg1—Mg2—O1C180.0N1C—Mg2—N1A—C4A−90.7 (2)
O1B—Mg1—Mg2—O1C−119.42 (10)N1B—Mg2—N1A—C4A172.4 (2)
O1Bi—Mg1—Mg2—O1C60.58 (10)Mg1—Mg2—N1A—C4A40.5 (3)
Mg2i—Mg1—Mg2—O1C64 (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—N1C74.78 (11)O1C—Mg2—N1A—C6A−175.9 (2)
O1Ci—Mg1—Mg2—N1C134.73 (10)N1C—Mg2—N1A—C6A89.17 (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—N1C15.31 (11)O1B—Mg2—N1B—C4B11.3 (2)
Mg2i—Mg1—Mg2—N1C19 (7)O1A—Mg2—N1B—C4B3.0 (5)
O1Ai—Mg1—Mg2—N1B14.82 (11)O1C—Mg2—N1B—C4B87.5 (2)
O1A—Mg1—Mg2—N1B−165.18 (11)N1C—Mg2—N1B—C4B173.5 (2)
O1Ci—Mg1—Mg2—N1B−105.23 (11)N1A—Mg2—N1B—C4B−88.8 (2)
O1C—Mg1—Mg2—N1B74.77 (11)Mg1—Mg2—N1B—C4B42.1 (3)
O1B—Mg1—Mg2—N1B−44.65 (10)O1B—Mg2—N1B—C6B−173.37 (19)
O1Bi—Mg1—Mg2—N1B135.35 (10)O1A—Mg2—N1B—C6B178.4 (3)
Mg2i—Mg1—Mg2—N1B139 (7)O1C—Mg2—N1B—C6B−97.13 (19)
O1Ai—Mg1—Mg2—N1A134.70 (10)N1C—Mg2—N1B—C6B−11.17 (19)
O1A—Mg1—Mg2—N1A−45.30 (10)N1A—Mg2—N1B—C6B86.58 (19)
O1Ci—Mg1—Mg2—N1A14.65 (11)Mg1—Mg2—N1B—C6B−142.52 (16)
O1C—Mg1—Mg2—N1A−165.35 (11)O1B—Mg2—N1C—C4C0.6 (5)
O1B—Mg1—Mg2—N1A75.24 (10)O1A—Mg2—N1C—C4C84.9 (2)
O1Bi—Mg1—Mg2—N1A−104.77 (10)O1C—Mg2—N1C—C4C8.6 (2)
Mg2i—Mg1—Mg2—N1A−101 (7)N1B—Mg2—N1C—C4C−92.3 (2)
O1Ai—Mg1—O1A—C2A26 (96)N1A—Mg2—N1C—C4C170.6 (2)
O1Ci—Mg1—O1A—C2A11.2 (3)Mg1—Mg2—N1C—C4C39.7 (3)
O1C—Mg1—O1A—C2A−168.8 (3)O1B—Mg2—N1C—C6C−177.1 (3)
O1B—Mg1—O1A—C2A111.2 (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—C2A151.0 (3)N1B—Mg2—N1C—C6C89.99 (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—Mg240.23 (7)Mg2—O1A—C2A—C3A6.9 (4)
O1B—Mg1—O1A—Mg2−39.79 (7)Mg1—O1A—C2A—C1A46.6 (4)
O1Bi—Mg1—O1A—Mg2140.21 (7)Mg2—O1A—C2A—C1A−173.30 (19)
Mg2i—Mg1—O1A—Mg2180.0O1A—C2A—C3A—C4A4.6 (5)
O1B—Mg2—O1A—C2A−113.1 (2)C1A—C2A—C3A—C4A−175.2 (3)
O1C—Mg2—O1A—C2A167.2 (2)C6A—N1A—C4A—C3A176.1 (2)
N1C—Mg2—O1A—C2A84.9 (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—C5A174.2 (2)
Mg1—Mg2—O1A—C2A−153.0 (3)C2A—C3A—C4A—N1A−5.7 (5)
O1B—Mg2—O1A—Mg139.81 (7)C2A—C3A—C4A—C5A175.9 (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—C7A91.2 (2)
N1B—Mg2—O1A—Mg148.2 (3)N1A—C6A—C7A—C8A−176.8 (2)
N1A—Mg2—O1A—Mg1141.78 (8)C6A—C7A—C8A—C9A−66.1 (4)
O1Ai—Mg1—O1B—C2B11.6 (3)Mg1—O1B—C2B—C3B−133.5 (3)
O1A—Mg1—O1B—C2B−168.4 (3)Mg2—O1B—C2B—C3B8.2 (4)
O1Ci—Mg1—O1B—C2B−68.9 (3)Mg1—O1B—C2B—C1B46.8 (4)
O1C—Mg1—O1B—C2B111.1 (3)Mg2—O1B—C2B—C1B−171.43 (19)
O1Bi—Mg1—O1B—C2B87 (8)O1B—C2B—C3B—C4B1.8 (5)
Mg2—Mg1—O1B—C2B151.7 (3)C1B—C2B—C3B—C4B−178.6 (3)
Mg2i—Mg1—O1B—C2B−28.3 (3)C6B—N1B—C4B—C3B177.4 (3)
O1Ai—Mg1—O1B—Mg2−140.10 (7)Mg2—N1B—C4B—C3B−7.4 (4)
O1A—Mg1—O1B—Mg239.90 (7)C6B—N1B—C4B—C5B−3.1 (4)
O1Ci—Mg1—O1B—Mg2139.39 (7)Mg2—N1B—C4B—C5B172.2 (2)
O1C—Mg1—O1B—Mg2−40.61 (7)C2B—C3B—C4B—N1B−1.8 (5)
O1Bi—Mg1—O1B—Mg2−65 (8)C2B—C3B—C4B—C5B178.6 (3)
Mg2i—Mg1—O1B—Mg2180.0C4B—N1B—C6B—C7B−91.5 (3)
O1A—Mg2—O1B—C2B165.7 (2)Mg2—N1B—C6B—C7B92.7 (3)
O1C—Mg2—O1B—C2B−114.6 (2)N1B—C6B—C7B—C8D158.4 (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—C9B38.8 (19)
N1A—Mg2—O1B—C2B83.6 (2)C6B—C7B—C8B—C9B−64.6 (4)
Mg1—Mg2—O1B—C2B−154.8 (3)C6B—C7B—C8D—C9D71.3 (18)
O1A—Mg2—O1B—Mg1−39.52 (7)C8B—C7B—C8D—C9D−19.5 (12)
O1C—Mg2—O1B—Mg140.19 (7)Mg1—O1C—C2C—C3C−132.6 (3)
N1C—Mg2—O1B—Mg148.3 (3)Mg2—O1C—C2C—C3C7.1 (4)
N1B—Mg2—O1B—Mg1142.95 (8)Mg1—O1C—C2C—C1C46.9 (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—C4C3.9 (5)
O1A—Mg1—O1C—C2C110.6 (3)C1C—C2C—C3C—C4C−175.5 (3)
O1Ci—Mg1—O1C—C2C−40 (8)C6C—N1C—C4C—C3C174.6 (3)
O1B—Mg1—O1C—C2C−168.9 (3)Mg2—N1C—C4C—C3C−3.1 (4)
O1Bi—Mg1—O1C—C2C11.1 (3)C6C—N1C—C4C—C5C−6.5 (4)
Mg2—Mg1—O1C—C2C150.7 (3)Mg2—N1C—C4C—C5C175.8 (2)
Mg2i—Mg1—O1C—C2C−29.3 (3)C2C—C3C—C4C—N1C−5.7 (5)
O1Ai—Mg1—O1C—Mg2139.87 (7)C2C—C3C—C4C—C5C175.3 (3)
O1A—Mg1—O1C—Mg2−40.13 (7)C4C—N1C—C6C—C7C−87.4 (3)
O1Ci—Mg1—O1C—Mg2170 (8)Mg2—N1C—C6C—C7C90.5 (2)
O1B—Mg1—O1C—Mg240.40 (7)N1C—C6C—C7C—C8C−175.6 (3)
O1Bi—Mg1—O1C—Mg2−139.60 (7)C6C—C7C—C8C—C9E171.5 (16)
Mg2i—Mg1—O1C—Mg2180.0C6C—C7C—C8C—C9C−172.1 (12)
Symmetry code: (i) −x, −y+1, −z+1.
 

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