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The title compound, [MgBr2(C4H8O)4], forms crystals which appear to be monoclinic but are actually twinned triclinic. The current form is a new triclinic polymorph, with Z'= 2, in addition to the already known tetra­gonal polymorph. Although the geometric parameters of the two polymorphs agree well, their packing patterns are completely different.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270107010694/sk3104sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270107010694/sk3104Isup2.hkl
Contains datablock I

CCDC reference: 645523

Computing details top

Data collection: X-AREA (Stoe & Cie, 2001); cell refinement: X-AREA; data reduction: X-AREA; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP in SHELXTL-Plus (Sheldrick, 1991); software used to prepare material for publication: SHELXL97.

dibromidotetrakis(tetrahydrofuran-κO)magnesium top
Crystal data top
[MgBr2(C4H8O)4]Z = 4
Mr = 472.55F(000) = 968
Triclinic, P1Dx = 1.502 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 8.6620 (9) ÅCell parameters from 4198 reflections
b = 15.6820 (12) Åθ = 4.9–24.6°
c = 15.6910 (13) ŵ = 3.93 mm1
α = 80.501 (9)°T = 173 K
β = 85.131 (11)°Block, colourless
γ = 85.190 (11)°0.27 × 0.26 × 0.24 mm
V = 2089.3 (3) Å3
Data collection top
Stoe IPDSII two-circle
diffractometer
7347 independent reflections
Radiation source: fine-focus sealed tube4969 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.080
ω scansθmax = 25.0°, θmin = 2.4°
Absorption correction: multi-scan
(MULABS; Spek, 2003; Blessing, 1995)
h = 1010
Tmin = 0.342, Tmax = 0.420k = 1818
22055 measured reflectionsl = 1818
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)] = 0.087Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.232H-atom parameters constrained
S = 1.44 w = 1/[σ2(Fo2) + (0.091P)2]
where P = (Fo2 + 2Fc2)/3
7347 reflections(Δ/σ)max < 0.001
416 parametersΔρmax = 0.97 e Å3
0 restraintsΔρmin = 1.11 e Å3
Special details top

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*/Ueq
Mg10.5332 (4)0.2517 (2)0.2364 (2)0.0296 (7)
Br10.6760 (2)0.30828 (12)0.35037 (11)0.0764 (5)
Br20.3991 (2)0.18541 (12)0.12361 (11)0.0814 (5)
O110.6456 (9)0.3393 (4)0.1393 (4)0.0357 (18)
C120.6953 (17)0.3213 (9)0.0507 (7)0.052 (3)
H12A0.75750.26510.05290.062*
H12B0.60440.32020.01680.062*
C130.7913 (17)0.3950 (9)0.0124 (7)0.054 (3)
H13A0.78150.40960.05080.065*
H13B0.90220.37980.02280.065*
C140.7277 (14)0.4717 (7)0.0580 (6)0.040 (3)
H14A0.80840.51280.05820.049*
H14B0.63670.50300.03000.049*
C150.6833 (14)0.4284 (7)0.1472 (7)0.038 (3)
H15A0.77030.42610.18480.045*
H15B0.59200.46030.17250.045*
O210.3520 (9)0.3500 (5)0.2357 (4)0.0377 (17)
C220.2829 (15)0.3863 (8)0.3087 (8)0.048 (3)
H22A0.34230.43430.31950.058*
H22B0.27930.34180.36130.058*
C230.1132 (16)0.4209 (11)0.2837 (11)0.070 (4)
H23A0.03400.38450.31730.084*
H23B0.08980.48180.29280.084*
C240.1223 (15)0.4132 (10)0.1885 (10)0.066 (4)
H24A0.06340.36420.17980.079*
H24B0.07670.46700.15490.079*
C250.2757 (17)0.3993 (9)0.1611 (8)0.056 (4)
H25A0.32310.45520.14170.067*
H25B0.28580.36610.11220.067*
O310.4001 (9)0.1769 (5)0.3345 (5)0.044 (2)
C320.2360 (15)0.1651 (9)0.3349 (8)0.054 (3)
H32A0.20060.17810.27550.065*
H32B0.17360.20290.37160.065*
C330.2233 (16)0.0732 (10)0.3712 (10)0.071 (5)
H33A0.24310.03660.32520.085*
H33B0.11850.06370.39990.085*
C340.3472 (15)0.0520 (9)0.4371 (7)0.049 (3)
H34A0.40480.00440.43170.059*
H34B0.29940.04950.49700.059*
C350.4570 (16)0.1277 (8)0.4140 (7)0.048 (3)
H35A0.44960.16370.46050.058*
H35B0.56630.10520.40450.058*
O410.7155 (9)0.1549 (5)0.2299 (6)0.045 (2)
C420.7011 (19)0.0643 (9)0.2230 (15)0.086 (6)
H42A0.66590.03240.28020.103*
H42B0.62260.06060.18170.103*
C430.8473 (17)0.0257 (11)0.1938 (12)0.073 (4)
H43A0.83980.00430.13850.088*
H43B0.88410.02310.23750.088*
C440.9561 (17)0.0995 (10)0.1817 (10)0.065 (4)
H44A1.05620.07820.20650.078*
H44B0.97710.12110.11920.078*
C450.8842 (14)0.1679 (10)0.2244 (11)0.062 (4)
H45A0.90620.22520.19050.074*
H45B0.92170.16390.28290.074*
Mg20.5228 (4)0.2559 (2)0.7201 (2)0.0301 (7)
Br30.6589 (2)0.36779 (12)0.78819 (11)0.0789 (5)
Br40.3830 (2)0.14575 (11)0.65671 (10)0.0769 (5)
O510.7160 (9)0.2453 (5)0.6326 (5)0.0393 (17)
C520.8120 (18)0.3176 (9)0.5852 (9)0.066 (4)
H52A0.75350.35480.53970.080*
H52B0.84340.35400.62580.080*
C530.9457 (16)0.2716 (11)0.5475 (9)0.064 (4)
H53A0.96040.29440.48490.077*
H53B1.03980.28150.57520.077*
C540.926 (2)0.1817 (12)0.5590 (14)0.093 (6)
H54A0.99820.15000.60110.112*
H54B0.94960.15990.50320.112*
C550.7649 (16)0.1683 (9)0.5912 (11)0.062 (4)
H55A0.75830.11430.63370.075*
H55B0.69980.16520.54300.075*
O610.4165 (9)0.3611 (4)0.6352 (4)0.0327 (16)
C620.3537 (14)0.4428 (7)0.6605 (7)0.041 (3)
H62A0.43360.48560.65120.049*
H62B0.31470.43450.72230.049*
C630.2198 (14)0.4728 (7)0.6014 (7)0.036 (2)
H63A0.19850.53650.59370.044*
H63B0.12350.44460.62460.044*
C640.2855 (15)0.4425 (8)0.5159 (7)0.045 (3)
H64A0.20050.43300.48080.054*
H64B0.35240.48560.48130.054*
C650.3784 (14)0.3587 (7)0.5445 (6)0.036 (2)
H65A0.31700.30860.54270.043*
H65B0.47470.35370.50630.043*
O710.3342 (9)0.2648 (5)0.8119 (4)0.0338 (16)
C720.1750 (13)0.2644 (8)0.7925 (7)0.040 (3)
H72A0.14380.20430.79790.049*
H72B0.15920.29460.73290.049*
C730.0807 (16)0.3131 (11)0.8604 (9)0.064 (4)
H73A0.02840.29720.86980.077*
H73B0.08300.37680.84430.077*
C740.1756 (16)0.2773 (10)0.9409 (8)0.056 (4)
H74A0.15810.31560.98560.067*
H74B0.14840.21810.96700.067*
C750.3388 (14)0.2772 (10)0.9025 (7)0.049 (3)
H75A0.38280.33280.90530.059*
H75B0.40390.22960.93440.059*
O810.6313 (9)0.1544 (5)0.8070 (5)0.0426 (19)
C820.7997 (16)0.1451 (9)0.8194 (8)0.057 (3)
H82A0.84580.20190.80790.068*
H82B0.85620.10590.78200.068*
C830.7995 (19)0.1045 (12)0.9175 (10)0.072 (4)
H83A0.89390.06540.92860.087*
H83B0.79550.15040.95420.087*
C840.6566 (17)0.0549 (9)0.9359 (8)0.058 (4)
H84A0.59150.07380.98520.069*
H84B0.68530.00790.95050.069*
C850.5681 (15)0.0737 (8)0.8536 (8)0.045 (3)
H85A0.58850.02600.81900.054*
H85B0.45490.08220.86770.054*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mg10.0284 (18)0.0293 (15)0.0315 (16)0.0046 (14)0.0093 (14)0.0008 (13)
Br10.0900 (13)0.0755 (10)0.0665 (9)0.0170 (10)0.0161 (9)0.0089 (8)
Br20.0984 (14)0.0770 (11)0.0730 (10)0.0118 (10)0.0194 (10)0.0150 (9)
O110.056 (5)0.029 (4)0.025 (3)0.014 (3)0.007 (3)0.013 (3)
C120.071 (9)0.056 (7)0.033 (6)0.010 (7)0.008 (6)0.023 (5)
C130.063 (9)0.065 (8)0.030 (5)0.010 (7)0.022 (6)0.002 (5)
C140.044 (7)0.046 (6)0.031 (5)0.017 (5)0.003 (5)0.003 (5)
C150.044 (7)0.042 (6)0.031 (5)0.006 (5)0.000 (5)0.013 (4)
O210.045 (5)0.044 (4)0.023 (3)0.006 (4)0.013 (3)0.001 (3)
C220.042 (7)0.056 (7)0.049 (7)0.003 (6)0.007 (6)0.020 (6)
C230.028 (7)0.085 (11)0.090 (11)0.009 (7)0.016 (7)0.003 (8)
C240.029 (8)0.078 (10)0.087 (10)0.003 (7)0.027 (7)0.011 (8)
C250.067 (10)0.051 (7)0.048 (7)0.021 (7)0.031 (7)0.005 (6)
O310.038 (5)0.048 (4)0.045 (4)0.015 (4)0.028 (4)0.015 (3)
C320.045 (8)0.062 (8)0.052 (7)0.007 (6)0.015 (6)0.011 (6)
C330.039 (8)0.085 (10)0.084 (10)0.036 (7)0.027 (7)0.027 (8)
C340.049 (7)0.059 (7)0.035 (6)0.008 (6)0.006 (5)0.014 (5)
C350.059 (8)0.050 (7)0.032 (5)0.018 (6)0.022 (6)0.021 (5)
O410.032 (4)0.029 (4)0.078 (6)0.010 (3)0.013 (4)0.011 (4)
C420.057 (10)0.030 (7)0.174 (18)0.012 (7)0.024 (11)0.015 (9)
C430.048 (9)0.066 (9)0.112 (13)0.000 (7)0.004 (9)0.039 (9)
C440.048 (8)0.079 (10)0.078 (9)0.010 (7)0.008 (7)0.035 (8)
C450.023 (7)0.062 (9)0.104 (11)0.005 (6)0.011 (7)0.019 (8)
Mg20.0278 (18)0.0307 (16)0.0346 (17)0.0082 (14)0.0073 (15)0.0076 (14)
Br30.0824 (13)0.0756 (11)0.0841 (11)0.0163 (9)0.0171 (10)0.0177 (8)
Br40.0883 (13)0.0726 (10)0.0722 (10)0.0186 (9)0.0028 (9)0.0139 (8)
O510.039 (5)0.033 (4)0.048 (4)0.013 (3)0.004 (4)0.008 (3)
C520.071 (10)0.061 (8)0.065 (8)0.040 (8)0.009 (8)0.009 (7)
C530.041 (8)0.089 (11)0.059 (8)0.025 (7)0.020 (6)0.007 (7)
C540.071 (12)0.086 (12)0.124 (15)0.015 (10)0.048 (11)0.041 (11)
C550.041 (8)0.051 (8)0.096 (11)0.014 (6)0.019 (7)0.020 (7)
O610.041 (4)0.032 (4)0.028 (3)0.001 (3)0.007 (3)0.012 (3)
C620.049 (7)0.036 (6)0.040 (6)0.005 (5)0.001 (5)0.012 (5)
C630.040 (6)0.031 (5)0.040 (6)0.003 (5)0.001 (5)0.015 (4)
C640.056 (8)0.049 (7)0.029 (5)0.005 (6)0.001 (5)0.005 (5)
C650.047 (7)0.040 (6)0.023 (5)0.001 (5)0.018 (5)0.008 (4)
O710.032 (4)0.050 (4)0.020 (3)0.000 (3)0.009 (3)0.007 (3)
C720.037 (7)0.059 (7)0.033 (5)0.013 (5)0.006 (5)0.025 (5)
C730.034 (7)0.101 (11)0.070 (8)0.013 (7)0.013 (7)0.037 (8)
C740.058 (9)0.078 (9)0.038 (6)0.014 (7)0.006 (6)0.027 (6)
C750.028 (6)0.087 (9)0.036 (6)0.002 (6)0.006 (5)0.015 (6)
O810.033 (4)0.042 (4)0.054 (4)0.020 (4)0.016 (4)0.007 (4)
C820.046 (8)0.066 (8)0.054 (7)0.008 (6)0.007 (6)0.009 (6)
C830.058 (10)0.099 (12)0.071 (9)0.001 (9)0.012 (8)0.045 (9)
C840.061 (9)0.061 (8)0.044 (7)0.009 (7)0.001 (6)0.013 (6)
C850.047 (8)0.043 (6)0.048 (6)0.023 (6)0.006 (6)0.003 (5)
Geometric parameters (Å, º) top
Mg1—O312.099 (8)Mg2—O512.087 (9)
Mg1—O412.105 (9)Mg2—O712.096 (8)
Mg1—O212.105 (8)Mg2—O812.128 (8)
Mg1—O112.106 (8)Mg2—O612.138 (8)
Mg1—Br12.569 (3)Mg2—Br42.562 (4)
Mg1—Br22.592 (3)Mg2—Br32.605 (4)
O11—C151.488 (13)O51—C521.518 (14)
O11—C121.485 (12)O51—C551.479 (15)
C12—C131.495 (18)C52—C531.45 (2)
C12—H12A0.9900C52—H52A0.9900
C12—H12B0.9900C52—H52B0.9900
C13—C141.539 (17)C53—C541.41 (2)
C13—H13A0.9900C53—H53A0.9900
C13—H13B0.9900C53—H53B0.9900
C14—C151.485 (15)C54—C551.47 (2)
C14—H14A0.9900C54—H54A0.9900
C14—H14B0.9900C54—H54B0.9900
C15—H15A0.9900C55—H55A0.9900
C15—H15B0.9900C55—H55B0.9900
O21—C221.427 (14)O61—C621.452 (13)
O21—C251.467 (13)O61—C651.495 (11)
C22—C231.58 (2)C62—C631.541 (16)
C22—H22A0.9900C62—H62A0.9900
C22—H22B0.9900C62—H62B0.9900
C23—C241.51 (2)C63—C641.545 (15)
C23—H23A0.9900C63—H63A0.9900
C23—H23B0.9900C63—H63B0.9900
C24—C251.37 (2)C64—C651.505 (16)
C24—H24A0.9900C64—H64A0.9900
C24—H24B0.9900C64—H64B0.9900
C25—H25A0.9900C65—H65A0.9900
C25—H25B0.9900C65—H65B0.9900
O31—C321.448 (15)O71—C721.438 (13)
O31—C351.455 (12)O71—C751.471 (12)
C32—C331.468 (19)C72—C731.551 (17)
C32—H32A0.9900C72—H72A0.9900
C32—H32B0.9900C72—H72B0.9900
C33—C341.532 (17)C73—C741.57 (2)
C33—H33A0.9900C73—H73A0.9900
C33—H33B0.9900C73—H73B0.9900
C34—C351.561 (17)C74—C751.488 (18)
C34—H34A0.9900C74—H74A0.9900
C34—H34B0.9900C74—H74B0.9900
C35—H35A0.9900C75—H75A0.9900
C35—H35B0.9900C75—H75B0.9900
O41—C421.458 (15)O81—C851.476 (13)
O41—C451.486 (14)O81—C821.480 (15)
C42—C431.43 (2)C82—C831.57 (2)
C42—H42A0.9900C82—H82A0.9900
C42—H42B0.9900C82—H82B0.9900
C43—C441.53 (2)C83—C841.50 (2)
C43—H43A0.9900C83—H83A0.9900
C43—H43B0.9900C83—H83B0.9900
C44—C451.43 (2)C84—C851.532 (17)
C44—H44A0.9900C84—H84A0.9900
C44—H44B0.9900C84—H84B0.9900
C45—H45A0.9900C85—H85A0.9900
C45—H45B0.9900C85—H85B0.9900
O31—Mg1—O4194.6 (3)O51—Mg2—O71177.8 (3)
O31—Mg1—O2187.7 (3)O51—Mg2—O8188.2 (3)
O41—Mg1—O21177.0 (4)O71—Mg2—O8189.8 (3)
O31—Mg1—O11172.9 (4)O51—Mg2—O6192.1 (3)
O41—Mg1—O1192.5 (3)O71—Mg2—O6189.9 (3)
O21—Mg1—O1185.3 (3)O81—Mg2—O61178.0 (3)
O31—Mg1—Br190.6 (2)O51—Mg2—Br491.9 (2)
O41—Mg1—Br188.4 (2)O71—Mg2—Br489.1 (2)
O21—Mg1—Br193.5 (2)O81—Mg2—Br490.7 (2)
O11—Mg1—Br189.1 (2)O61—Mg2—Br491.3 (2)
O31—Mg1—Br288.4 (2)O51—Mg2—Br389.7 (2)
O41—Mg1—Br288.3 (2)O71—Mg2—Br389.3 (2)
O21—Mg1—Br289.8 (2)O81—Mg2—Br389.1 (2)
O11—Mg1—Br292.3 (2)O61—Mg2—Br389.0 (2)
Br1—Mg1—Br2176.43 (16)Br4—Mg2—Br3178.38 (17)
C15—O11—C12109.7 (8)C52—O51—C55106.2 (9)
C15—O11—Mg1126.1 (6)C52—O51—Mg2127.6 (8)
C12—O11—Mg1124.2 (6)C55—O51—Mg2125.2 (7)
C13—C12—O11103.9 (9)C53—C52—O51103.3 (11)
C13—C12—H12A111.0C53—C52—H52A111.1
O11—C12—H12A111.0O51—C52—H52A111.1
C13—C12—H12B111.0C53—C52—H52B111.1
O11—C12—H12B111.0O51—C52—H52B111.1
H12A—C12—H12B109.0H52A—C52—H52B109.1
C12—C13—C14105.8 (9)C54—C53—C52111.0 (12)
C12—C13—H13A110.6C54—C53—H53A109.4
C14—C13—H13A110.6C52—C53—H53A109.4
C12—C13—H13B110.6C54—C53—H53B109.4
C14—C13—H13B110.6C52—C53—H53B109.4
H13A—C13—H13B108.7H53A—C53—H53B108.0
C15—C14—C13102.6 (9)C53—C54—C55107.9 (14)
C15—C14—H14A111.3C53—C54—H54A110.1
C13—C14—H14A111.3C55—C54—H54A110.1
C15—C14—H14B111.3C53—C54—H54B110.1
C13—C14—H14B111.3C55—C54—H54B110.1
H14A—C14—H14B109.2H54A—C54—H54B108.4
O11—C15—C14106.3 (8)C54—C55—O51103.7 (11)
O11—C15—H15A110.5C54—C55—H55A111.0
C14—C15—H15A110.5O51—C55—H55A111.0
O11—C15—H15B110.5C54—C55—H55B111.0
C14—C15—H15B110.5O51—C55—H55B111.0
H15A—C15—H15B108.7H55A—C55—H55B109.0
C22—O21—C25105.1 (9)C62—O61—C65109.3 (7)
C22—O21—Mg1126.6 (7)C62—O61—Mg2124.7 (6)
C25—O21—Mg1128.2 (7)C65—O61—Mg2125.6 (6)
O21—C22—C23105.0 (10)O61—C62—C63104.4 (8)
O21—C22—H22A110.7O61—C62—H62A110.9
C23—C22—H22A110.7C63—C62—H62A110.9
O21—C22—H22B110.7O61—C62—H62B110.9
C23—C22—H22B110.7C63—C62—H62B110.9
H22A—C22—H22B108.8H62A—C62—H62B108.9
C24—C23—C22101.6 (11)C62—C63—C64101.8 (9)
C24—C23—H23A111.5C62—C63—H63A111.4
C22—C23—H23A111.5C64—C63—H63A111.4
C24—C23—H23B111.5C62—C63—H63B111.4
C22—C23—H23B111.5C64—C63—H63B111.4
H23A—C23—H23B109.3H63A—C63—H63B109.3
C25—C24—C23108.2 (11)C65—C64—C63104.2 (8)
C25—C24—H24A110.1C65—C64—H64A110.9
C23—C24—H24A110.1C63—C64—H64A110.9
C25—C24—H24B110.1C65—C64—H64B110.9
C23—C24—H24B110.1C63—C64—H64B110.9
H24A—C24—H24B108.4H64A—C64—H64B108.9
C24—C25—O21106.3 (12)O61—C65—C64106.1 (8)
C24—C25—H25A110.5O61—C65—H65A110.5
O21—C25—H25A110.5C64—C65—H65A110.5
C24—C25—H25B110.5O61—C65—H65B110.5
O21—C25—H25B110.5C64—C65—H65B110.5
H25A—C25—H25B108.7H65A—C65—H65B108.7
C32—O31—C35108.1 (8)C72—O71—C75109.1 (8)
C32—O31—Mg1126.1 (6)C72—O71—Mg2123.5 (5)
C35—O31—Mg1125.8 (7)C75—O71—Mg2127.4 (6)
O31—C32—C33103.9 (10)O71—C72—C73104.7 (8)
O31—C32—H32A111.0O71—C72—H72A110.8
C33—C32—H32A111.0C73—C72—H72A110.8
O31—C32—H32B111.0O71—C72—H72B110.8
C33—C32—H32B111.0C73—C72—H72B110.8
H32A—C32—H32B109.0H72A—C72—H72B108.9
C32—C33—C34105.2 (10)C72—C73—C7499.1 (11)
C32—C33—H33A110.7C72—C73—H73A112.0
C34—C33—H33A110.7C74—C73—H73A112.0
C32—C33—H33B110.7C72—C73—H73B112.0
C34—C33—H33B110.7C74—C73—H73B112.0
H33A—C33—H33B108.8H73A—C73—H73B109.6
C33—C34—C35104.6 (9)C75—C74—C73102.4 (10)
C33—C34—H34A110.8C75—C74—H74A111.3
C35—C34—H34A110.8C73—C74—H74A111.3
C33—C34—H34B110.8C75—C74—H74B111.3
C35—C34—H34B110.8C73—C74—H74B111.3
H34A—C34—H34B108.9H74A—C74—H74B109.2
O31—C35—C34103.7 (8)O71—C75—C74106.7 (9)
O31—C35—H35A111.0O71—C75—H75A110.4
C34—C35—H35A111.0C74—C75—H75A110.4
O31—C35—H35B111.0O71—C75—H75B110.4
C34—C35—H35B111.0C74—C75—H75B110.4
H35A—C35—H35B109.0H75A—C75—H75B108.6
C42—O41—C45107.0 (10)C85—O81—C82105.8 (9)
C42—O41—Mg1126.7 (8)C85—O81—Mg2129.3 (7)
C45—O41—Mg1126.1 (7)C82—O81—Mg2124.1 (7)
C43—C42—O41110.1 (12)O81—C82—C83101.1 (10)
C43—C42—H42A109.6O81—C82—H82A111.5
O41—C42—H42A109.6C83—C82—H82A111.5
C43—C42—H42B109.6O81—C82—H82B111.5
O41—C42—H42B109.6C83—C82—H82B111.5
H42A—C42—H42B108.1H82A—C82—H82B109.4
C42—C43—C44104.0 (12)C84—C83—C82105.3 (11)
C42—C43—H43A111.0C84—C83—H83A110.7
C44—C43—H43A111.0C82—C83—H83A110.7
C42—C43—H43B111.0C84—C83—H83B110.7
C44—C43—H43B111.0C82—C83—H83B110.7
H43A—C43—H43B109.0H83A—C83—H83B108.8
C45—C44—C43108.9 (12)C83—C84—C85106.8 (11)
C45—C44—H44A109.9C83—C84—H84A110.4
C43—C44—H44A109.9C85—C84—H84A110.4
C45—C44—H44B109.9C83—C84—H84B110.4
C43—C44—H44B109.9C85—C84—H84B110.4
H44A—C44—H44B108.3H84A—C84—H84B108.6
C44—C45—O41104.6 (10)O81—C85—C84103.1 (9)
C44—C45—H45A110.8O81—C85—H85A111.1
O41—C45—H45A110.8C84—C85—H85A111.1
C44—C45—H45B110.8O81—C85—H85B111.1
O41—C45—H45B110.8C84—C85—H85B111.1
H45A—C45—H45B108.9H85A—C85—H85B109.1
O41—Mg1—O11—C15124.6 (8)O81—Mg2—O51—C52129.7 (9)
O21—Mg1—O11—C1557.4 (8)O61—Mg2—O51—C5248.4 (10)
Br1—Mg1—O11—C1536.2 (8)Br4—Mg2—O51—C52139.7 (9)
Br2—Mg1—O11—C15147.1 (8)Br3—Mg2—O51—C5240.6 (9)
O41—Mg1—O11—C1257.3 (9)O81—Mg2—O51—C5564.1 (10)
O21—Mg1—O11—C12120.7 (9)O61—Mg2—O51—C55117.9 (10)
Br1—Mg1—O11—C12145.6 (8)Br4—Mg2—O51—C5526.5 (10)
Br2—Mg1—O11—C1231.1 (9)Br3—Mg2—O51—C55153.2 (10)
C15—O11—C12—C1310.9 (13)C55—O51—C52—C5322.4 (14)
Mg1—O11—C12—C13170.7 (8)Mg2—O51—C52—C53169.3 (8)
O11—C12—C13—C1428.1 (13)O51—C52—C53—C547.6 (19)
C12—C13—C14—C1534.9 (13)C52—C53—C54—C5510 (2)
C12—O11—C15—C1411.1 (12)C53—C54—C55—O5124 (2)
Mg1—O11—C15—C14167.3 (7)C52—O51—C55—C5428.4 (16)
C13—C14—C15—O1127.6 (12)Mg2—O51—C55—C54162.9 (12)
O31—Mg1—O21—C2252.9 (9)O51—Mg2—O61—C62130.1 (8)
O11—Mg1—O21—C22126.4 (9)O71—Mg2—O61—C6248.8 (8)
Br1—Mg1—O21—C2237.5 (9)Br4—Mg2—O61—C62138.0 (8)
Br2—Mg1—O21—C22141.3 (9)Br3—Mg2—O61—C6240.4 (8)
O31—Mg1—O21—C25130.9 (10)O51—Mg2—O61—C6557.6 (8)
O11—Mg1—O21—C2549.8 (10)O71—Mg2—O61—C65123.5 (8)
Br1—Mg1—O21—C25138.6 (9)Br4—Mg2—O61—C6534.4 (8)
Br2—Mg1—O21—C2542.5 (10)Br3—Mg2—O61—C65147.2 (8)
C25—O21—C22—C2328.9 (13)C65—O61—C62—C6323.8 (11)
Mg1—O21—C22—C23154.2 (8)Mg2—O61—C62—C63149.6 (7)
O21—C22—C23—C2410.5 (14)O61—C62—C63—C6436.1 (11)
C22—C23—C24—C2513.2 (16)C62—C63—C64—C6535.2 (11)
C23—C24—C25—O2131.9 (16)C62—O61—C65—C641.2 (12)
C22—O21—C25—C2439.0 (14)Mg2—O61—C65—C64172.1 (7)
Mg1—O21—C25—C24144.2 (10)C63—C64—C65—O6121.7 (12)
O41—Mg1—O31—C32132.2 (10)O81—Mg2—O71—C72129.7 (8)
O21—Mg1—O31—C3245.9 (10)O61—Mg2—O71—C7252.3 (8)
Br1—Mg1—O31—C32139.4 (10)Br4—Mg2—O71—C7239.0 (8)
Br2—Mg1—O31—C3244.0 (10)Br3—Mg2—O71—C72141.3 (8)
O41—Mg1—O31—C3547.7 (9)O81—Mg2—O71—C7554.1 (9)
O21—Mg1—O31—C35134.3 (9)O61—Mg2—O71—C75124.0 (9)
Br1—Mg1—O31—C3540.8 (9)Br4—Mg2—O71—C75144.7 (9)
Br2—Mg1—O31—C35135.8 (9)Br3—Mg2—O71—C7535.0 (9)
C35—O31—C32—C3339.6 (14)C75—O71—C72—C7322.4 (13)
Mg1—O31—C32—C33140.2 (10)Mg2—O71—C72—C73154.5 (9)
O31—C32—C33—C3433.6 (15)O71—C72—C73—C7438.5 (13)
C32—C33—C34—C3516.5 (16)C72—C73—C74—C7540.5 (13)
C32—O31—C35—C3428.2 (13)C72—O71—C75—C744.5 (14)
Mg1—O31—C35—C34151.7 (8)Mg2—O71—C75—C74178.8 (8)
C33—C34—C35—O316.5 (15)C73—C74—C75—O7128.9 (14)
O31—Mg1—O41—C4249.4 (13)O51—Mg2—O81—C85129.2 (10)
O11—Mg1—O41—C42131.2 (13)O71—Mg2—O81—C8551.8 (10)
Br1—Mg1—O41—C42139.8 (13)Br4—Mg2—O81—C8537.3 (10)
Br2—Mg1—O41—C4238.9 (13)Br3—Mg2—O81—C85141.1 (9)
O31—Mg1—O41—C45136.0 (10)O51—Mg2—O81—C8238.9 (9)
O11—Mg1—O41—C4543.5 (10)O71—Mg2—O81—C82140.0 (9)
Br1—Mg1—O41—C4545.5 (10)Br4—Mg2—O81—C82130.8 (9)
Br2—Mg1—O41—C45135.7 (10)Br3—Mg2—O81—C8250.8 (9)
C45—O41—C42—C4313 (2)C85—O81—C82—C8342.3 (13)
Mg1—O41—C42—C43162.2 (11)Mg2—O81—C82—C83147.2 (9)
O41—C42—C43—C441 (2)O81—C82—C83—C8428.6 (15)
C42—C43—C44—C4515 (2)C82—C83—C84—C855.4 (16)
C43—C44—C45—O4122.8 (17)C82—O81—C85—C8439.5 (13)
C42—O41—C45—C4422.1 (17)Mg2—O81—C85—C84150.7 (8)
Mg1—O41—C45—C44153.4 (10)C83—C84—C85—O8119.9 (15)
Coordinates of the Mg atoms in the unit cell of (I). top
Atomxyz
Mg10.5332 (4)0.2517 (2)0.2364 (2)
Mg20.5228 (4)0.2559 (2)0.7201 (2)
Mg1i0.4668 (4)0.7483 (2)0.7636 (2)
Mg2i0.4772 (4)0.7441 (2)0.2799 (2)
Symmetry operator (i) 1-x, 1-y, 1-z.
 

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