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Acta Cryst. (2004). E60, m1644-m1646
https://doi.org/10.1107/S1600536804025243
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Tris­[2-(2-oxido­phenyl)-5-phenyl-1,3,4-oxa­diazo­le-κ2O2,N3]­aluminium 0.167-hydrate

A. Dawson, J.-F. Wang, M. D. Carducci and E. A. Mash
The title compound, [Al(C14H9N2O2)3]·0.167H2O, crystallizes with three crystallographically independent mol­ecules in the asymmetric unit. The Al atom is coordinated by one O atom and one N atom from each ligand. One half mol­ecule of water is incorporated into the structure per three Al(C14H9N2O2)3 units.
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Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536804025243/fl6121sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536804025243/fl6121Isup2.hkl
Contains datablock I

CCDC reference: 255430

checkCIF report

Key indicators

  • Single-crystal X-ray study
  • T = 100 K
  • Mean [sigma](C-C) = 0.010 Å
  • Disorder in solvent or counterion
  • R factor = 0.074
  • wR factor = 0.235
  • Data-to-parameter ratio = 10.2

checkCIF/PLATON results

No syntax errors found




Alert level A
RINTA01_ALERT_3_A  The value of Rint is greater than 0.20
            Rint given   0.258
PLAT020_ALERT_3_A The value of Rint is greater than 0.10 .........       0.26
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............      23.29 Deg.


Alert level B
THETM01_ALERT_3_B  The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5563
PLAT023_ALERT_3_B Resolution (too) Low [sin(th)/Lambda < 0.6].....      23.29 Deg.
PLAT432_ALERT_2_B Short Inter X...Y Contact  O1W    ..  C25B    ..       2.76 Ang.


Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.814     0.980
            Tmin' and Tmax expected:      0.976     0.982
            RR' =      0.836
            Please check that your absorption correction is appropriate.
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         42 Perc.
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.08 Ratio
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.83
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.11 Ratio
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.08 Ratio
PLAT301_ALERT_3_C Main Residue  Disorder .........................       4.00 Perc.
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      50.00 Perc.
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         10
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10A
                    N12A   C8A    O9A    O10A
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10A
                    C7A    C8A    O9A    O10A
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10A
                    C8A    O9A    O10A   N11A
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10A
                    C8A    O9A    O10A   O13A
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10A
                    O9A    O10A   N11A   N12A
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O13A
                    O13A   O10A   N11A   N12A
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10A
                    O10A   N11A   N12A   C8A
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10A
                    O10A   N11A   N12A   AL1
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10A
                    N11A   O10A   O13A   O14A
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10A
                    O9A    O10A   O13A   O14A
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10A
                    N11A   O10A   O13A   O18A
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10A
                    O9A    O10A   O13A   O18A
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O18A
                    O18A   O13A   O14A   O15A
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10A
                    O10A   O13A   O14A   O15A
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O13A
                    O13A   O14A   O15A   O16A
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O14A
                    O14A   O15A   O16A   O17A
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O15A
                    O15A   O16A   O17A   O18A
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O16A
                    O16A   O17A   O18A   O13A
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O14A
                    O14A   O13A   O18A   O17A
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10A
                    O10A   O13A   O18A   O17A
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10B
                    N12B   C8B    O9B    O10B
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10B
                    C7B    C8B    O9B    O10B
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10B
                    C8B    O9B    O10B   N11B
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10B
                    C8B    O9B    O10B   C20B
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10B
                    C8B    O9B    O10B   O13B
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10B
                    O9B    O10B   N11B   N12B
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10B
                    C20B   O10B   N11B   N12B
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O13B
                    O13B   O10B   N11B   N12B
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10B
                    O10B   N11B   N12B   C8B
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10B
                    O10B   N11B   N12B   AL1
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10B
                    N11B   O10B   O13B   O18B
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10B
                    O9B    O10B   O13B   O18B
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10B
                    C20B   O10B   O13B   O18B
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10B
                    N11B   O10B   O13B   O14B
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10B
                    O9B    O10B   O13B   O14B
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10B
                    C20B   O10B   O13B   O14B
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O18B
                    O18B   O13B   O14B   O15B
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10B
                    O10B   O13B   O14B   O15B
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O13B
                    O13B   O14B   O15B   O16B
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O14B
                    O14B   O15B   O16B   O17B
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O15B
                    O15B   O16B   O17B   O18B
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O14B
                    O14B   O13B   O18B   O17B
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10B
                    O10B   O13B   O18B   O17B
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O16B
                    O16B   O17B   O18B   O13B
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10B
                    N11B   O10B   C20B   C25B
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10B
                    O9B    O10B   C20B   C25B
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O13B
                    O13B   O10B   C20B   C25B
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10B
                    N11B   O10B   C20B   C21B
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10B
                    O9B    O10B   C20B   C21B
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O13B
                    O13B   O10B   C20B   C21B
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10B
                    O10B   C20B   C21B   C22B
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10B
                    O10B   C20B   C25B   C24B
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10C
                    N12C   C8C    O9C    O10C
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10C
                    C7C    C8C    O9C    O10C
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10C
                    C8C    O9C    O10C   N11C
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10C
                    C8C    O9C    O10C   O13C
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10C
                    O9C    O10C   N11C   N12C
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O13C
                    O13C   O10C   N11C   N12C
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10C
                    O10C   N11C   N12C   C8C
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10C
                    O10C   N11C   N12C   AL1
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10C
                    N11C   O10C   O13C   O14C
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10C
                    O9C    O10C   O13C   O14C
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10C
                    N11C   O10C   O13C   O18C
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10C
                    O9C    O10C   O13C   O18C
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O18C
                    O18C   O13C   O14C   O15C
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10C
                    O10C   O13C   O14C   O15C
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O13C
                    O13C   O14C   O15C   O16C
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O14C
                    O14C   O15C   O16C   O17C
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O15C
                    O15C   O16C   O17C   O18C
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O14C
                    O14C   O13C   O18C   O17C
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10C
                    O10C   O13C   O18C   O17C
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O16C
                    O16C   O17C   O18C   O13C
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10D
                    N12D   C8D    O9D    O10D
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10D
                    C7D    C8D    O9D    O10D
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10D
                    C8D    O9D    O10D   N11D
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10D
                    C8D    O9D    O10D   O13D
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10D
                    O9D    O10D   N11D   N12D
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O13D
                    O13D   O10D   N11D   N12D
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10D
                    O10D   N11D   N12D   C8D
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10D
                    O10D   N11D   N12D   AL2
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10D
                    N11D   O10D   O13D   O14D
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10D
                    O9D    O10D   O13D   O14D
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10D
                    N11D   O10D   O13D   O18D
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10D
                    O9D    O10D   O13D   O18D
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O18D
                    O18D   O13D   O14D   O15D
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10D
                    O10D   O13D   O14D   O15D
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O13D
                    O13D   O14D   O15D   O16D
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O14D
                    O14D   O15D   O16D   O17D
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O15D
                    O15D   O16D   O17D   O18D
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O16D
                    O16D   O17D   O18D   O13D
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O14D
                    O14D   O13D   O18D   O17D
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10D
                    O10D   O13D   O18D   O17D
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10E
                    N12E   C8E    O9E    O10E
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10E
                    C7E    C8E    O9E    O10E
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10E
                    C8E    O9E    O10E   N11E
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10E
                    C8E    O9E    O10E   O13E
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10E
                    O9E    O10E   N11E   N12E
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O13E
                    O13E   O10E   N11E   N12E
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10E
                    O10E   N11E   N12E   C8E
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10E
                    O10E   N11E   N12E   AL2
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10E
                    N11E   O10E   O13E   O14E
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10E
                    O9E    O10E   O13E   O14E
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10E
                    N11E   O10E   O13E   O18E
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10E
                    O9E    O10E   O13E   O18E
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O18E
                    O18E   O13E   O14E   O15E
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10E
                    O10E   O13E   O14E   O15E
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O13E
                    O13E   O14E   O15E   O16E
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O14E
                    O14E   O15E   O16E   O17E
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O15E
                    O15E   O16E   O17E   O18E
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O14E
                    O14E   O13E   O18E   O17E
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10E
                    O10E   O13E   O18E   O17E
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O16E
                    O16E   O17E   O18E   O13E
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10F
                    N12F   C8F    O9F    O10F
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10F
                    C7F    C8F    O9F    O10F
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10F
                    C8F    O9F    O10F   N11F
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10F
                    C8F    O9F    O10F   O13F
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10F
                    O9F    O10F   N11F   N12F
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O13F
                    O13F   O10F   N11F   N12F
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10F
                    O10F   N11F   N12F   C8F
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10F
                    O10F   N11F   N12F   AL2
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10F
                    N11F   O10F   O13F   O14F
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10F
                    O9F    O10F   O13F   O14F
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10F
                    N11F   O10F   O13F   O18F
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10F
                    O9F    O10F   O13F   O18F
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O18F
                    O18F   O13F   O14F   O15F
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10F
                    O10F   O13F   O14F   O15F
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O13F
                    O13F   O14F   O15F   O16F
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O14F
                    O14F   O15F   O16F   O17F
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O15F
                    O15F   O16F   O17F   O18F
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O16F
                    O16F   O17F   O18F   O13F
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O14F
                    O14F   O13F   O18F   O17F
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10F
                    O10F   O13F   O18F   O17F
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10G
                    N12G   C8G    O9G    O10G
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10G
                    C7G    C8G    O9G    O10G
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10G
                    C8G    O9G    O10G   N11G
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10G
                    C8G    O9G    O10G   O13G
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10G
                    O9G    O10G   N11G   N12G
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O13G
                    O13G   O10G   N11G   N12G
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10G
                    O10G   N11G   N12G   C8G
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10G
                    O10G   N11G   N12G   AL3
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10G
                    N11G   O10G   O13G   O18G
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10G
                    O9G    O10G   O13G   O18G
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10G
                    N11G   O10G   O13G   O14G
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10G
                    O9G    O10G   O13G   O14G
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O18G
                    O18G   O13G   O14G   O15G
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10G
                    O10G   O13G   O14G   O15G
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O13G
                    O13G   O14G   O15G   O16G
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O14G
                    O14G   O15G   O16G   O17G
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O15G
                    O15G   O16G   O17G   O18G
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O16G
                    O16G   O17G   O18G   O13G
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O14G
                    O14G   O13G   O18G   O17G
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10G
                    O10G   O13G   O18G   O17G
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10H
                    N12H   C8H    O9H    O10H
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10H
                    C7H    C8H    O9H    O10H
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10H
                    C8H    O9H    O10H   N11H
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10H
                    C8H    O9H    O10H   O13H
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10H
                    O9H    O10H   N11H   N12H
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O13H
                    O13H   O10H   N11H   N12H
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10H
                    O10H   N11H   N12H   C8H
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10H
                    O10H   N11H   N12H   AL3
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10H
                    N11H   O10H   O13H   O14H
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10H
                    O9H    O10H   O13H   O14H
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10H
                    N11H   O10H   O13H   O18H
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10H
                    O9H    O10H   O13H   O18H
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O18H
                    O18H   O13H   O14H   O15H
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10H
                    O10H   O13H   O14H   O15H
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O13H
                    O13H   O14H   O15H   O16H
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O14H
                    O14H   O15H   O16H   O17H
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O15H
                    O15H   O16H   O17H   O18H
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O16H
                    O16H   O17H   O18H   O13H
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O14H
                    O14H   O13H   O18H   O17H
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10H
                    O10H   O13H   O18H   O17H
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10I
                    N12I   C8I    O9I    O10I
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10I
                    C7I    C8I    O9I    O10I
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10I
                    C8I    O9I    O10I   N11I
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10I
                    C8I    O9I    O10I   O13I
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10I
                    O9I    O10I   N11I   N12I
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O13I
                    O13I   O10I   N11I   N12I
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10I
                    O10I   N11I   N12I   C8I
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10I
                    O10I   N11I   N12I   AL3
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10I
                    N11I   O10I   O13I   O18I
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10I
                    O9I    O10I   O13I   O18I
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10I
                    N11I   O10I   O13I   O14I
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10I
                    O9I    O10I   O13I   O14I
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O18I
                    O18I   O13I   O14I   O15I
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10I
                    O10I   O13I   O14I   O15I
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O13I
                    O13I   O14I   O15I   O16I
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O14I
                    O14I   O15I   O16I   O17I
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O15I
                    O15I   O16I   O17I   O18I
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O14I
                    O14I   O13I   O18I   O17I
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O10I
                    O10I   O13I   O18I   O17I
PLAT713_ALERT_1_C TORSION Unknown or Inconsistent Label ..........       O16I
                    O16I   O17I   O18I   O13I


Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   C42 H27.33 Al1 N6 O6.167
            Atom count from _chemical_formula_moiety:


   3 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
 203 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

 196 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
  10 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
Computing details top

Data collection: SMART (Bruker, 2000); cell refinement: SMART; data reduction: SAINT (Bruker, 2001); program(s) used to solve structure: SHELXM (Schneider & Sheldrick, 2002); program(s) used to refine structure: SHELXH97 (Sheldrick, 1997); molecular graphics: SHELXL97 (Sheldrick, 1997); software used to prepare material for publication: SHELXL97 (Sheldrick, 1997).

Tris[2-(2-hydroxyphenyl)-5-phenyl-1,3,4-oxadiazolato]aluminium top
Crystal data top
[Al(C14H9N2O2)3]0.167H2OF(000) = 4604
Mr = 741.68Dx = 1.345 Mg m−3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 1889 reflections
a = 15.3472 (11) Åθ = 2.2–17.7°
b = 19.6520 (14) ŵ = 0.11 mm−1
c = 36.444 (3) ÅT = 100 K
β = 91.8281 (17)°Block, colourless
V = 10986.0 (13) Å30.21 × 0.16 × 0.16 mm
Z = 12
Data collection top
Bruker SMART1000 CCD
diffractometer		15811 independent reflections
Radiation source: fine-focus sealed tube6575 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.258
Detector resolution: 0 pixels mm-1θmax = 23.3°, θmin = 1.1°
φ and ω scansh = −17→17
Absorption correction: multi-scan
(SADABS; Sheldrick, 2002)		k = −21→21
Tmin = 0.814, Tmax = 0.980l = −40→40
93111 measured reflections
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.074H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.235 w = 1/[σ2(Fo2) + (0.0935P)2]
where P = (Fo2 + 2Fc2)/3
S = 1.01(Δ/σ)max < 0.001
15811 reflectionsΔρmax = 0.50 e Å−3
1556 parametersΔρmin = −0.44 e Å−3
227 restraintsExtinction correction: SHELXH97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.00096 (11)
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*/UeqOcc. (<1)
Al10.24893 (13)0.03188 (11)0.12039 (6)0.0319 (6)
O1A0.3478 (3)0.0373 (2)0.09390 (11)0.0349 (12)
C2A0.4324 (4)0.0409 (3)0.10155 (18)0.0295 (17)
C3A0.4896 (4)0.0366 (3)0.07232 (18)0.0304 (17)
H3A0.46720.02890.04810.036*
C4A0.5782 (4)0.0436 (3)0.07864 (19)0.0326 (18)
H4A0.61610.04000.05860.039*
C5A0.6134 (4)0.0559 (3)0.11378 (19)0.0342 (18)
H5A0.67450.06110.11770.041*
C6A0.5581 (4)0.0602 (3)0.14264 (19)0.0340 (18)
H6A0.58130.06900.16660.041*
C7A0.4683 (4)0.0520 (3)0.13713 (18)0.0266 (17)
C8A0.4100 (5)0.0546 (3)0.16724 (18)0.0305 (17)
O9A0.4404 (3)0.0708 (2)0.20169 (12)0.0318 (12)
C10A0.3656 (5)0.0685 (4)0.22201 (19)0.0358 (19)
N11A0.2975 (4)0.0529 (3)0.20238 (15)0.0359 (15)
N12A0.3259 (4)0.0438 (3)0.16628 (14)0.0340 (15)
C13A0.3714 (5)0.0838 (3)0.26113 (18)0.0344 (18)
C14A0.2949 (5)0.0885 (3)0.28004 (19)0.0365 (19)
H14A0.24030.08310.26740.044*
C15A0.2979 (5)0.1012 (3)0.31760 (19)0.0390 (19)
H15A0.24540.10490.33060.047*
C16A0.3780 (5)0.1085 (4)0.3360 (2)0.049 (2)
H16A0.38050.11600.36180.059*
C17A0.4529 (5)0.1049 (4)0.3170 (2)0.055 (2)
H17A0.50730.11130.32970.066*
C18A0.4519 (5)0.0922 (4)0.2796 (2)0.048 (2)
H18A0.50470.08930.26680.057*
O1B0.1755 (3)0.0351 (2)0.08058 (11)0.0311 (11)
C2B0.1264 (5)0.0809 (4)0.0637 (2)0.0406 (16)
C3B0.0712 (5)0.0604 (4)0.0342 (2)0.0558 (17)
H3B0.06860.01380.02730.067*
C4B0.0210 (6)0.1075 (4)0.0153 (3)0.0761 (19)
H4B−0.01480.0931−0.00500.091*
C5B0.0216 (6)0.1762 (4)0.0254 (3)0.085 (2)
H5B−0.01390.20820.01230.102*
C6B0.0744 (6)0.1970 (4)0.0547 (2)0.078 (2)
H6B0.07560.24350.06180.093*
C7B0.1257 (5)0.1497 (4)0.0737 (2)0.0459 (18)
C8B0.1809 (5)0.1710 (4)0.1036 (2)0.0370 (19)
O9B0.1789 (3)0.2365 (2)0.11569 (16)0.0520 (15)
C10B0.2394 (6)0.2369 (4)0.1445 (2)0.047 (2)
N11B0.2745 (4)0.1783 (3)0.14967 (16)0.0482 (18)
N12B0.2370 (4)0.1352 (3)0.12328 (15)0.0366 (15)
C13B0.2687 (10)0.2970 (6)0.1655 (4)0.048 (4)0.60
C14B0.3405 (9)0.2980 (6)0.1899 (3)0.055 (3)0.60
H14B0.37140.25700.19500.066*0.60
C15B0.3674 (10)0.3582 (6)0.2067 (4)0.061 (3)0.60
H15B0.41730.35920.22280.073*0.60
C16B0.3196 (9)0.4170 (7)0.1994 (4)0.057 (3)0.60
H16B0.33590.45800.21160.068*0.60
C17B0.2484 (10)0.4177 (7)0.1747 (4)0.054 (3)0.60
H17B0.21760.45860.16940.065*0.60
C18B0.2239 (11)0.3567 (6)0.1581 (4)0.048 (3)0.60
H18B0.17530.35600.14130.058*0.60
C20B0.2403 (16)0.3063 (7)0.1589 (6)0.042 (4)0.40
C21B0.2839 (12)0.3100 (10)0.1927 (5)0.050 (4)0.40
H21B0.30110.26920.20480.060*0.40
C22B0.3029 (13)0.3721 (9)0.2090 (5)0.050 (4)0.40
H22B0.33370.37470.23200.061*0.40
C23B0.2751 (15)0.4306 (11)0.1905 (5)0.048 (4)0.40
H23B0.28450.47360.20190.057*0.40
C24B0.2341 (13)0.4285 (11)0.1560 (5)0.046 (4)0.40
H24B0.21990.46930.14310.055*0.40
C25B0.2143 (14)0.3652 (8)0.1408 (5)0.039 (4)0.40
H25B0.18290.36240.11790.047*0.40
O1C0.2509 (3)−0.0601 (2)0.12357 (12)0.0370 (12)
C2C0.2200 (4)−0.1060 (4)0.14624 (19)0.0340 (18)
C3C0.2485 (5)−0.1730 (4)0.1435 (2)0.042 (2)
H3C0.2894−0.18500.12560.050*
C4C0.2174 (5)−0.2220 (4)0.1668 (2)0.051 (2)
H4C0.2379−0.26740.16460.061*
C5C0.1573 (5)−0.2072 (4)0.1932 (2)0.050 (2)
H5C0.1369−0.24200.20880.059*
C6C0.1275 (5)−0.1412 (4)0.19648 (19)0.043 (2)
H6C0.0858−0.13020.21430.051*
C7C0.1598 (4)−0.0900 (4)0.17304 (18)0.0320 (18)
C8C0.1310 (4)−0.0215 (4)0.17634 (18)0.0303 (18)
O9C0.0760 (3)−0.0017 (2)0.20331 (11)0.0322 (12)
C10C0.0671 (4)0.0667 (4)0.19816 (17)0.0272 (17)
N11C0.1091 (3)0.0887 (3)0.16994 (15)0.0327 (14)
N12C0.1505 (3)0.0306 (3)0.15599 (14)0.0299 (14)
C13C0.0171 (4)0.1082 (4)0.22300 (18)0.0309 (18)
C14C0.0310 (4)0.1778 (4)0.22441 (18)0.0384 (19)
H14C0.07270.19800.20910.046*
C15C−0.0164 (5)0.2184 (4)0.24831 (19)0.045 (2)
H15C−0.00670.26610.24970.054*
C16C−0.0780 (4)0.1873 (4)0.26994 (19)0.048 (2)
H16C−0.11160.21430.28580.057*
C17C−0.0910 (4)0.1177 (4)0.26873 (19)0.044 (2)
H17C−0.13250.09730.28410.053*
C18C−0.0437 (4)0.0775 (4)0.24507 (18)0.0372 (19)
H18C−0.05280.02970.24410.045*
Al20.76153 (13)0.92943 (10)0.21960 (5)0.0287 (5)
O1D0.8286 (3)0.9341 (2)0.26157 (12)0.0325 (12)
C2D0.8662 (5)0.8917 (4)0.2846 (2)0.0397 (17)
C3D0.9040 (5)0.9159 (4)0.31784 (19)0.0474 (19)
H3D0.90220.96320.32320.057*
C4D0.9436 (5)0.8720 (4)0.3427 (2)0.070 (2)
H4D0.96850.88970.36490.084*
C5D0.9479 (6)0.8024 (4)0.3361 (2)0.076 (2)
H5D0.97450.77270.35370.092*
C6D0.9127 (5)0.7770 (4)0.3035 (2)0.063 (2)
H6D0.91600.72970.29830.076*
C7D0.8722 (5)0.8212 (4)0.2781 (2)0.0402 (17)
C8D0.8300 (4)0.7949 (4)0.2450 (2)0.0320 (18)
O9D0.8395 (3)0.7281 (2)0.23500 (12)0.0331 (12)
C10D0.7911 (4)0.7231 (4)0.20309 (19)0.0277 (17)
N11D0.7547 (3)0.7796 (3)0.19350 (14)0.0283 (14)
N12D0.7803 (3)0.8268 (3)0.22104 (15)0.0277 (14)
C13D0.7837 (4)0.6590 (3)0.1840 (2)0.0306 (18)
C14D0.7487 (4)0.6573 (4)0.1483 (2)0.0376 (19)
H14D0.73370.69870.13620.045*
C15D0.7357 (5)0.5961 (4)0.1302 (2)0.046 (2)
H15D0.71190.59560.10580.055*
C16D0.7573 (5)0.5358 (4)0.1477 (2)0.049 (2)
H16D0.74790.49370.13540.059*
C17D0.7928 (5)0.5367 (4)0.1834 (2)0.042 (2)
H17D0.80870.49510.19510.050*
C18D0.8052 (4)0.5978 (4)0.20177 (19)0.0339 (18)
H18D0.82810.59820.22630.041*
O1E0.7570 (3)1.0210 (2)0.21327 (12)0.0308 (11)
C2E0.7858 (4)1.0637 (4)0.18838 (18)0.0290 (17)
C3E0.7515 (4)1.1302 (4)0.18683 (19)0.0369 (19)
H3E0.70981.14380.20410.044*
C4E0.7777 (5)1.1756 (4)0.1606 (2)0.044 (2)
H4E0.75281.21990.15980.053*
C5E0.8391 (5)1.1582 (4)0.1357 (2)0.046 (2)
H5E0.85741.19070.11830.055*
C6E0.8741 (4)1.0942 (4)0.13600 (18)0.0343 (18)
H6E0.91611.08210.11860.041*
C7E0.8476 (4)1.0463 (3)0.16233 (17)0.0267 (17)
C8E0.8802 (4)0.9780 (4)0.16228 (18)0.0298 (17)
O9E0.9321 (3)0.9564 (2)0.13528 (11)0.0293 (11)
C10E0.9437 (4)0.8877 (4)0.14354 (18)0.0287 (17)
N11E0.9072 (3)0.8709 (3)0.17332 (15)0.0299 (14)
N12E0.8651 (3)0.9294 (3)0.18574 (14)0.0281 (14)
C13E0.9892 (4)0.8456 (4)0.11799 (18)0.0318 (18)
C14E1.0430 (4)0.8736 (4)0.09193 (18)0.0357 (19)
H14E1.05290.92120.09110.043*
C15E1.0822 (4)0.8302 (5)0.0670 (2)0.048 (2)
H15E1.11980.84870.04930.057*
C16E1.0674 (5)0.7608 (5)0.0675 (2)0.052 (2)
H16E1.09340.73210.05000.063*
C17E1.0146 (5)0.7333 (4)0.0938 (2)0.048 (2)
H17E1.00550.68550.09460.058*
C18E0.9744 (5)0.7756 (4)0.11913 (19)0.041 (2)
H18E0.93740.75690.13690.050*
O1F0.6589 (3)0.9243 (2)0.24326 (11)0.0284 (11)
C2F0.5759 (4)0.9157 (3)0.23390 (18)0.0250 (16)
C3F0.5134 (4)0.9201 (3)0.26140 (18)0.0314 (18)
H3F0.53140.93080.28590.038*
C4F0.4267 (4)0.9087 (4)0.2529 (2)0.0391 (19)
H4F0.38580.91140.27180.047*
C5F0.3966 (4)0.8935 (4)0.2172 (2)0.042 (2)
H5F0.33650.88510.21210.051*
C6F0.4556 (4)0.8910 (4)0.18979 (19)0.0387 (19)
H6F0.43610.88210.16530.046*
C7F0.5451 (4)0.9017 (3)0.19778 (18)0.0266 (16)
C8F0.6077 (5)0.9002 (3)0.16891 (18)0.0290 (17)
O9F0.5816 (3)0.8858 (2)0.13399 (12)0.0307 (11)
C10F0.6575 (5)0.8901 (3)0.11503 (18)0.0316 (18)
N11F0.7243 (4)0.9049 (3)0.13623 (14)0.0278 (14)
N12F0.6912 (3)0.9114 (2)0.17175 (13)0.0234 (13)
C13F0.6572 (4)0.8806 (3)0.07569 (18)0.0311 (18)
C14F0.7346 (5)0.8796 (3)0.05713 (17)0.0392 (19)
H14F0.78860.88190.07060.047*
C15F0.7342 (5)0.8751 (3)0.01894 (17)0.045 (2)
H15F0.78760.87430.00650.054*
C16F0.6564 (6)0.8719 (4)−0.0005 (2)0.057 (2)
H16F0.65570.8707−0.02660.068*
C17F0.5791 (6)0.8705 (4)0.01780 (19)0.053 (2)
H17F0.52570.86620.00410.064*
C18F0.5777 (5)0.8753 (3)0.05572 (18)0.042 (2)
H18F0.52400.87490.06800.050*
Al30.25805 (14)0.52862 (10)0.03267 (6)0.0353 (6)
O1G0.3309 (3)0.5168 (2)0.07212 (13)0.0356 (12)
C2G0.3631 (5)0.5550 (4)0.0987 (2)0.0371 (19)
C3G0.4068 (5)0.5242 (4)0.1287 (2)0.048 (2)
H3G0.41140.47610.12960.058*
C4G0.4431 (5)0.5626 (4)0.1569 (2)0.061 (3)
H4G0.47060.54020.17730.074*
C5G0.4406 (5)0.6333 (4)0.1563 (2)0.063 (3)
H5G0.46710.65910.17570.076*
C6G0.3990 (5)0.6655 (4)0.1270 (2)0.047 (2)
H6G0.39640.71380.12600.056*
C7G0.3604 (4)0.6262 (4)0.09844 (19)0.0332 (18)
C8G0.3154 (4)0.6598 (3)0.06852 (19)0.0280 (17)
O9G0.3250 (3)0.7276 (2)0.06222 (12)0.0302 (11)
C10G0.2738 (4)0.7395 (3)0.03129 (18)0.0280 (17)
N11G0.2360 (3)0.6849 (3)0.01929 (14)0.0298 (14)
N12G0.2636 (3)0.6327 (3)0.04347 (15)0.0275 (14)
C13G0.2687 (4)0.8077 (3)0.01614 (18)0.0272 (17)
C14G0.2297 (4)0.8163 (3)−0.01845 (19)0.0374 (19)
H14G0.21100.7779−0.03240.045*
C15G0.2185 (5)0.8811 (4)−0.0323 (2)0.047 (2)
H15G0.19300.8872−0.05620.056*
C16G0.2440 (5)0.9374 (4)−0.0118 (2)0.042 (2)
H16G0.23410.9819−0.02130.050*
C17G0.2841 (4)0.9286 (4)0.0225 (2)0.0361 (19)
H17G0.30320.96700.03640.043*
C18G0.2959 (4)0.8638 (4)0.03623 (18)0.0346 (18)
H18G0.32310.85760.05980.042*
O1H0.2659 (3)0.4412 (2)0.01677 (13)0.0371 (12)
C2H0.3122 (5)0.4070 (4)−0.0070 (2)0.0386 (19)
C3H0.2945 (5)0.3369 (3)−0.01314 (19)0.0378 (19)
H3H0.24890.3148−0.00070.045*
C4H0.3446 (5)0.3015 (4)−0.0373 (2)0.044 (2)
H4H0.33260.2546−0.04110.053*
C5H0.4116 (5)0.3308 (4)−0.0565 (2)0.047 (2)
H5H0.44490.3045−0.07290.057*
C6H0.4285 (5)0.3983 (3)−0.05131 (19)0.0388 (19)
H6H0.47400.4193−0.06430.047*
C7H0.3798 (4)0.4368 (3)−0.02723 (18)0.0320 (18)
C8H0.3954 (4)0.5083 (3)−0.02298 (18)0.0277 (17)
O9H0.4528 (3)0.5415 (2)−0.04372 (12)0.0301 (11)
C10H0.4468 (4)0.6088 (3)−0.03278 (19)0.0296 (17)
N11H0.3915 (3)0.6161 (3)−0.00740 (15)0.0321 (15)
N12H0.3573 (3)0.5504 (3)−0.00067 (15)0.0308 (14)
C13H0.4964 (4)0.6605 (3)−0.05019 (17)0.0277 (17)
C14H0.4643 (5)0.7263 (3)−0.05072 (18)0.0367 (19)
H14H0.41040.7361−0.03980.044*
C15H0.5106 (5)0.7783 (4)−0.06717 (18)0.040 (2)
H15H0.48830.8234−0.06800.048*
C16H0.5898 (5)0.7632 (4)−0.08231 (19)0.045 (2)
H16H0.62300.7984−0.09300.055*
C17H0.6211 (5)0.6977 (4)−0.08209 (19)0.042 (2)
H17H0.67500.6880−0.09300.051*
C18H0.5751 (4)0.6459 (4)−0.06623 (17)0.0339 (18)
H18H0.59700.6006−0.06620.041*
O1I0.1615 (3)0.5147 (2)0.05943 (12)0.0383 (13)
C2I0.0796 (4)0.5362 (3)0.0573 (2)0.0338 (18)
C3I0.0257 (5)0.5260 (3)0.08741 (19)0.0352 (19)
H3I0.04890.50440.10890.042*
C4I−0.0594 (5)0.5466 (4)0.0862 (2)0.039 (2)
H4I−0.09480.53890.10670.047*
C5I−0.0948 (5)0.5787 (4)0.0550 (2)0.0389 (19)
H5I−0.15370.59350.05470.047*
C6I−0.0453 (4)0.5892 (3)0.02509 (19)0.0368 (19)
H6I−0.07030.61010.00370.044*
C7I0.0427 (4)0.5690 (3)0.02581 (18)0.0286 (17)
C8I0.0958 (4)0.5767 (3)−0.0054 (2)0.0302 (17)
O9I0.0640 (3)0.6054 (2)−0.03635 (13)0.0334 (12)
C10I0.1332 (5)0.6035 (3)−0.06020 (19)0.0319 (18)
N11I0.2016 (4)0.5765 (3)−0.04428 (16)0.0336 (15)
N12I0.1771 (3)0.5584 (3)−0.00900 (14)0.0297 (14)
C13I0.1214 (5)0.6304 (3)−0.09687 (19)0.0337 (18)
C14I0.1942 (5)0.6335 (3)−0.11875 (19)0.0375 (19)
H14I0.25000.6209−0.10900.045*
C15I0.1845 (5)0.6552 (3)−0.15494 (19)0.0366 (19)
H15I0.23360.6559−0.17010.044*
C16I0.1040 (5)0.6756 (4)−0.1690 (2)0.043 (2)
H16I0.09790.6910−0.19370.052*
C17I0.0326 (5)0.6736 (4)−0.1469 (2)0.049 (2)
H17I−0.02280.6883−0.15620.059*
C18I0.0415 (5)0.6502 (4)−0.1109 (2)0.040 (2)
H18I−0.00810.6480−0.09600.048*
O1W0.1540 (7)0.3700 (5)0.0686 (3)0.055 (3)0.50
H1A0.179 (9)0.355 (4)0.050 (2)0.067*0.50
H1B0.160 (8)0.4125 (8)0.0679 (11)0.067*0.50
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Al10.0275 (12)0.0384 (14)0.0301 (13)−0.0032 (11)0.0066 (10)−0.0036 (10)
O1A0.025 (3)0.052 (3)0.028 (3)−0.004 (2)0.006 (2)−0.010 (2)
C2A0.029 (4)0.030 (4)0.031 (5)−0.001 (3)0.013 (4)0.005 (3)
C3A0.037 (5)0.030 (4)0.025 (4)−0.002 (4)0.011 (4)0.001 (3)
C4A0.031 (5)0.033 (5)0.035 (5)0.005 (3)0.015 (4)0.001 (4)
C5A0.030 (4)0.031 (4)0.042 (5)0.002 (3)0.007 (4)0.004 (4)
C6A0.029 (4)0.035 (5)0.038 (5)0.002 (4)0.000 (4)−0.001 (4)
C7A0.034 (4)0.020 (4)0.027 (4)0.003 (3)0.005 (4)−0.002 (3)
C8A0.036 (5)0.031 (4)0.024 (4)0.000 (4)0.003 (4)−0.002 (3)
O9A0.026 (3)0.041 (3)0.028 (3)−0.001 (2)0.001 (2)−0.005 (2)
C10A0.033 (5)0.042 (5)0.033 (5)0.002 (4)0.014 (4)−0.002 (4)
N11A0.034 (4)0.051 (4)0.023 (4)−0.002 (3)0.005 (3)−0.003 (3)
N12A0.029 (4)0.047 (4)0.026 (4)0.001 (3)0.009 (3)−0.007 (3)
C13A0.035 (5)0.040 (5)0.028 (4)−0.001 (4)0.003 (4)−0.006 (4)
C14A0.044 (5)0.031 (4)0.035 (5)−0.001 (4)0.014 (4)−0.007 (4)
C15A0.047 (5)0.038 (5)0.032 (5)0.001 (4)0.014 (4)−0.004 (4)
C16A0.064 (6)0.051 (6)0.031 (5)0.012 (5)0.005 (5)−0.009 (4)
C17A0.050 (5)0.077 (7)0.037 (5)0.010 (5)−0.001 (4)−0.010 (5)
C18A0.045 (5)0.062 (6)0.037 (5)0.006 (4)0.006 (4)−0.015 (4)
O1B0.033 (3)0.032 (3)0.028 (3)0.000 (2)0.002 (2)−0.006 (2)
C2B0.035 (4)0.039 (3)0.048 (4)−0.003 (3)−0.005 (3)0.002 (3)
C3B0.053 (4)0.045 (3)0.068 (4)−0.002 (3)−0.022 (3)0.001 (3)
C4B0.078 (4)0.053 (4)0.094 (4)0.001 (4)−0.042 (3)−0.001 (4)
C5B0.090 (4)0.053 (4)0.107 (5)0.008 (4)−0.045 (4)0.000 (4)
C6B0.085 (5)0.047 (4)0.099 (5)0.010 (4)−0.036 (4)−0.005 (4)
C7B0.043 (4)0.033 (4)0.062 (5)0.001 (3)−0.001 (4)−0.002 (3)
C8B0.042 (5)0.025 (5)0.046 (5)−0.007 (4)0.019 (4)−0.010 (4)
O9B0.052 (4)0.035 (4)0.070 (4)−0.010 (3)0.027 (3)−0.014 (3)
C10B0.065 (6)0.040 (6)0.038 (5)−0.021 (5)0.036 (5)−0.014 (4)
N11B0.069 (5)0.045 (5)0.032 (4)−0.030 (4)0.014 (3)−0.020 (3)
N12B0.036 (4)0.049 (4)0.026 (4)−0.020 (3)0.012 (3)−0.006 (3)
C13B0.070 (9)0.038 (6)0.040 (7)−0.028 (6)0.032 (6)−0.017 (6)
C14B0.076 (8)0.046 (6)0.044 (7)−0.026 (6)0.029 (6)−0.013 (5)
C15B0.084 (8)0.055 (7)0.045 (7)−0.025 (6)0.022 (6)−0.022 (6)
C16B0.082 (8)0.045 (6)0.045 (7)−0.031 (6)0.031 (6)−0.030 (6)
C17B0.075 (8)0.044 (6)0.046 (8)−0.022 (6)0.034 (6)−0.023 (6)
C18B0.065 (7)0.041 (6)0.041 (7)−0.025 (6)0.032 (6)−0.019 (6)
C20B0.036 (9)0.047 (8)0.045 (9)−0.004 (8)0.021 (7)−0.014 (7)
C21B0.050 (9)0.053 (8)0.048 (8)−0.001 (8)0.016 (8)−0.012 (7)
C22B0.052 (9)0.060 (9)0.040 (8)0.003 (8)0.008 (8)−0.016 (7)
C23B0.045 (9)0.055 (8)0.043 (9)0.006 (8)0.006 (8)−0.020 (7)
C24B0.038 (8)0.053 (8)0.047 (9)0.002 (7)0.007 (8)−0.019 (7)
C25B0.029 (8)0.044 (9)0.046 (9)0.005 (7)0.021 (8)−0.020 (7)
O1C0.038 (3)0.038 (3)0.036 (3)0.000 (2)0.006 (2)0.000 (2)
C2C0.031 (4)0.042 (5)0.029 (4)−0.004 (4)−0.001 (4)−0.006 (4)
C3C0.042 (5)0.037 (5)0.046 (5)0.002 (4)−0.005 (4)−0.001 (4)
C4C0.071 (6)0.037 (5)0.043 (5)−0.001 (5)−0.003 (5)−0.006 (4)
C5C0.075 (6)0.032 (5)0.042 (5)−0.005 (4)0.009 (5)0.010 (4)
C6C0.047 (5)0.051 (6)0.031 (5)−0.006 (4)0.007 (4)0.004 (4)
C7C0.036 (4)0.035 (5)0.024 (4)−0.005 (4)−0.011 (4)−0.002 (4)
C8C0.024 (4)0.046 (5)0.021 (4)−0.004 (4)0.003 (3)0.003 (4)
O9C0.037 (3)0.032 (3)0.028 (3)−0.006 (2)0.006 (2)−0.005 (2)
C10C0.023 (4)0.035 (5)0.024 (4)−0.009 (3)0.002 (3)−0.003 (3)
N11C0.028 (3)0.038 (4)0.032 (4)−0.001 (3)0.008 (3)−0.002 (3)
N12C0.029 (3)0.033 (4)0.028 (3)−0.001 (3)0.008 (3)−0.002 (3)
C13C0.020 (4)0.043 (5)0.030 (4)−0.004 (4)0.003 (3)−0.002 (4)
C14C0.040 (5)0.048 (5)0.027 (4)0.000 (4)0.014 (4)0.001 (4)
C15C0.050 (5)0.050 (5)0.035 (5)0.014 (4)−0.003 (4)−0.008 (4)
C16C0.024 (4)0.081 (7)0.038 (5)0.018 (5)0.003 (4)−0.006 (5)
C17C0.028 (4)0.069 (6)0.036 (5)−0.004 (4)0.013 (4)−0.004 (4)
C18C0.029 (4)0.048 (5)0.034 (5)0.002 (4)0.001 (4)−0.009 (4)
Al20.0280 (12)0.0334 (13)0.0248 (12)−0.0006 (10)0.0034 (10)−0.0022 (10)
O1D0.030 (3)0.038 (3)0.029 (3)0.002 (2)0.000 (2)−0.001 (2)
C2D0.034 (4)0.051 (4)0.034 (4)−0.010 (4)−0.003 (3)0.006 (4)
C3D0.049 (4)0.057 (4)0.035 (4)−0.018 (4)−0.013 (3)0.007 (3)
C4D0.084 (5)0.064 (5)0.059 (5)−0.025 (5)−0.040 (4)0.012 (4)
C5D0.090 (5)0.064 (4)0.072 (5)−0.023 (5)−0.052 (4)0.021 (4)
C6D0.067 (5)0.051 (4)0.068 (5)−0.015 (4)−0.039 (4)0.016 (4)
C7D0.042 (4)0.041 (4)0.037 (4)−0.005 (4)−0.011 (3)0.006 (3)
C8D0.024 (4)0.027 (5)0.045 (5)−0.005 (3)0.007 (4)0.006 (4)
O9D0.033 (3)0.032 (3)0.034 (3)0.001 (2)−0.002 (2)0.009 (2)
C10D0.016 (4)0.034 (5)0.034 (5)−0.002 (3)0.010 (3)0.007 (4)
N11D0.037 (4)0.029 (4)0.019 (3)−0.003 (3)0.008 (3)0.002 (3)
N12D0.030 (3)0.027 (3)0.025 (3)−0.001 (3)0.003 (3)0.002 (3)
C13D0.025 (4)0.027 (4)0.041 (5)−0.002 (3)0.013 (4)−0.005 (4)
C14D0.039 (5)0.030 (5)0.045 (5)0.006 (4)0.011 (4)−0.003 (4)
C15D0.046 (5)0.044 (5)0.049 (5)0.003 (4)0.010 (4)−0.005 (5)
C16D0.050 (5)0.033 (5)0.066 (6)−0.005 (4)0.014 (5)−0.007 (5)
C17D0.036 (5)0.029 (5)0.062 (6)0.002 (4)0.020 (4)0.006 (4)
C18D0.031 (4)0.035 (5)0.036 (5)0.004 (4)0.012 (4)0.011 (4)
O1E0.032 (3)0.029 (3)0.032 (3)−0.003 (2)0.005 (2)−0.006 (2)
C2E0.032 (4)0.033 (5)0.021 (4)0.000 (4)−0.005 (3)−0.007 (4)
C3E0.039 (5)0.035 (5)0.037 (5)−0.006 (4)0.004 (4)−0.006 (4)
C4E0.065 (6)0.029 (5)0.037 (5)0.003 (4)−0.003 (4)0.002 (4)
C5E0.065 (6)0.029 (5)0.044 (5)−0.015 (4)0.007 (5)0.002 (4)
C6E0.041 (5)0.033 (5)0.029 (4)−0.001 (4)0.007 (4)0.000 (4)
C7E0.030 (4)0.029 (4)0.021 (4)−0.010 (3)−0.003 (3)−0.001 (3)
C8E0.026 (4)0.032 (5)0.031 (5)−0.007 (4)−0.001 (4)−0.001 (4)
O9E0.030 (3)0.038 (3)0.020 (3)−0.001 (2)0.008 (2)−0.001 (2)
C10E0.025 (4)0.035 (5)0.027 (4)−0.003 (3)0.003 (3)0.000 (4)
N11E0.032 (3)0.028 (4)0.030 (4)0.004 (3)0.003 (3)−0.001 (3)
N12E0.027 (3)0.033 (4)0.024 (3)−0.004 (3)−0.001 (3)−0.002 (3)
C13E0.026 (4)0.040 (5)0.029 (4)0.000 (4)0.002 (3)−0.004 (4)
C14E0.025 (4)0.048 (5)0.035 (5)0.001 (4)0.013 (4)0.001 (4)
C15E0.022 (4)0.075 (7)0.046 (5)0.007 (4)0.017 (4)−0.006 (5)
C16E0.036 (5)0.073 (7)0.049 (6)0.011 (5)0.002 (4)−0.012 (5)
C17E0.041 (5)0.049 (5)0.054 (6)0.011 (4)−0.001 (4)−0.014 (5)
C18E0.039 (5)0.045 (5)0.041 (5)−0.003 (4)0.008 (4)−0.009 (4)
O1F0.026 (3)0.033 (3)0.026 (3)−0.002 (2)0.004 (2)−0.002 (2)
C2F0.021 (4)0.024 (4)0.030 (4)0.000 (3)0.006 (3)0.003 (3)
C3F0.034 (5)0.037 (5)0.023 (4)0.000 (4)0.003 (3)0.001 (3)
C4F0.026 (4)0.048 (5)0.044 (5)0.000 (4)0.009 (4)0.004 (4)
C5F0.020 (4)0.063 (6)0.043 (5)−0.006 (4)−0.004 (4)0.015 (4)
C6F0.036 (5)0.051 (5)0.029 (4)0.001 (4)−0.001 (4)0.011 (4)
C7F0.024 (4)0.025 (4)0.031 (4)0.003 (3)0.007 (3)0.003 (3)
C8F0.044 (5)0.018 (4)0.025 (4)−0.003 (3)−0.004 (4)0.004 (3)
O9F0.035 (3)0.030 (3)0.026 (3)−0.002 (2)−0.001 (2)0.000 (2)
C10F0.046 (5)0.023 (4)0.025 (4)0.003 (4)0.006 (4)−0.003 (3)
N11F0.039 (4)0.025 (3)0.020 (3)0.005 (3)0.008 (3)0.002 (3)
N12F0.028 (3)0.023 (3)0.019 (3)0.003 (3)0.004 (3)0.002 (2)
C13F0.046 (5)0.021 (4)0.026 (4)−0.003 (4)−0.004 (4)0.002 (3)
C14F0.056 (5)0.025 (4)0.036 (5)−0.001 (4)0.005 (4)−0.007 (4)
C15F0.088 (7)0.028 (5)0.022 (5)−0.012 (4)0.019 (5)−0.007 (4)
C16F0.106 (8)0.039 (5)0.025 (5)−0.006 (5)−0.004 (6)−0.009 (4)
C17F0.085 (7)0.037 (5)0.036 (5)0.005 (5)−0.014 (5)−0.001 (4)
C18F0.062 (6)0.030 (5)0.034 (5)0.009 (4)−0.009 (4)−0.004 (4)
Al30.0339 (13)0.0262 (13)0.0463 (15)0.0016 (10)0.0077 (11)0.0033 (11)
O1G0.037 (3)0.031 (3)0.039 (3)0.004 (2)0.004 (3)0.005 (2)
C2G0.037 (5)0.042 (5)0.033 (5)0.014 (4)0.017 (4)0.011 (4)
C3G0.048 (5)0.052 (5)0.046 (5)0.030 (4)0.014 (4)0.007 (5)
C4G0.076 (7)0.066 (7)0.042 (6)0.033 (5)−0.010 (5)−0.002 (5)
C5G0.076 (7)0.064 (7)0.049 (6)0.026 (5)−0.013 (5)−0.006 (5)
C6G0.051 (5)0.038 (5)0.050 (5)0.008 (4)−0.008 (4)−0.004 (4)
C7G0.028 (4)0.039 (5)0.033 (5)0.007 (4)0.003 (4)−0.004 (4)
C8G0.026 (4)0.026 (5)0.033 (5)0.000 (3)0.013 (4)0.002 (4)
O9G0.031 (3)0.033 (3)0.027 (3)0.004 (2)0.000 (2)0.000 (2)
C10G0.029 (4)0.030 (5)0.025 (4)0.009 (4)0.000 (3)−0.006 (4)
N11G0.033 (4)0.026 (4)0.030 (4)0.004 (3)0.007 (3)0.002 (3)
N12G0.020 (3)0.032 (4)0.031 (4)0.001 (3)0.006 (3)0.000 (3)
C13G0.028 (4)0.031 (5)0.022 (4)0.002 (3)0.011 (3)0.001 (4)
C14G0.052 (5)0.024 (5)0.036 (5)0.000 (4)0.003 (4)0.003 (4)
C15G0.061 (6)0.046 (6)0.033 (5)0.002 (4)−0.002 (4)0.001 (4)
C16G0.044 (5)0.030 (5)0.052 (6)0.001 (4)0.014 (4)0.004 (4)
C17G0.033 (4)0.033 (5)0.044 (5)−0.009 (4)0.020 (4)−0.008 (4)
C18G0.045 (5)0.033 (5)0.026 (4)−0.001 (4)0.010 (4)0.003 (4)
O1H0.036 (3)0.029 (3)0.047 (3)0.000 (2)0.009 (3)0.000 (2)
C2H0.040 (5)0.032 (5)0.044 (5)0.003 (4)−0.007 (4)0.006 (4)
C3H0.044 (5)0.027 (5)0.043 (5)0.002 (4)−0.007 (4)0.002 (4)
C4H0.052 (5)0.026 (5)0.053 (5)−0.002 (4)−0.008 (5)0.001 (4)
C5H0.055 (5)0.026 (5)0.061 (6)0.003 (4)0.006 (5)−0.012 (4)
C6H0.048 (5)0.026 (5)0.042 (5)−0.001 (4)0.004 (4)−0.002 (4)
C7H0.031 (4)0.029 (4)0.037 (5)0.001 (4)−0.001 (4)0.005 (4)
C8H0.026 (4)0.024 (4)0.033 (4)0.002 (3)−0.005 (4)0.000 (4)
O9H0.030 (3)0.023 (3)0.037 (3)−0.002 (2)0.005 (2)−0.002 (2)
C10H0.028 (4)0.028 (5)0.033 (4)0.007 (4)0.000 (4)−0.001 (4)
N11H0.033 (4)0.022 (4)0.043 (4)−0.001 (3)0.007 (3)0.000 (3)
N12H0.030 (3)0.026 (4)0.036 (4)−0.001 (3)0.005 (3)0.000 (3)
C13H0.028 (4)0.029 (4)0.026 (4)−0.005 (4)0.005 (3)0.004 (3)
C14H0.040 (5)0.029 (5)0.041 (5)0.002 (4)0.013 (4)0.001 (4)
C15H0.058 (5)0.023 (4)0.040 (5)−0.001 (4)0.017 (4)−0.005 (4)
C16H0.052 (5)0.048 (6)0.038 (5)−0.014 (4)0.018 (4)−0.004 (4)
C17H0.045 (5)0.047 (5)0.036 (5)0.006 (4)0.021 (4)−0.008 (4)
C18H0.036 (5)0.036 (5)0.030 (4)0.000 (4)0.003 (4)0.001 (4)
O1I0.031 (3)0.040 (3)0.045 (3)0.004 (2)0.013 (2)0.015 (2)
C2I0.029 (5)0.029 (4)0.043 (5)−0.008 (4)0.005 (4)−0.010 (4)
C3I0.045 (5)0.027 (4)0.034 (5)−0.009 (4)0.010 (4)−0.001 (3)
C4I0.032 (5)0.042 (5)0.045 (5)−0.008 (4)0.020 (4)−0.004 (4)
C5I0.029 (4)0.046 (5)0.042 (5)0.003 (4)0.004 (4)−0.007 (4)
C6I0.033 (5)0.049 (5)0.028 (4)−0.002 (4)−0.003 (4)−0.009 (4)
C7I0.025 (4)0.031 (4)0.030 (4)−0.003 (3)0.002 (3)−0.006 (3)
C8I0.029 (4)0.023 (4)0.038 (5)−0.004 (4)0.006 (4)−0.008 (4)
O9I0.031 (3)0.036 (3)0.034 (3)−0.004 (2)0.004 (2)−0.004 (2)
C10I0.028 (4)0.030 (4)0.038 (5)0.002 (4)0.006 (4)−0.002 (4)
N11I0.036 (4)0.024 (3)0.041 (4)−0.006 (3)0.011 (3)0.005 (3)
N12I0.032 (4)0.025 (3)0.033 (4)−0.009 (3)0.008 (3)−0.002 (3)
C13I0.045 (5)0.025 (4)0.031 (5)−0.003 (4)0.007 (4)−0.001 (3)
C14I0.044 (5)0.024 (4)0.046 (5)0.000 (4)0.009 (4)0.000 (4)
C15I0.052 (5)0.024 (4)0.035 (5)−0.001 (4)0.014 (4)−0.002 (4)
C16I0.055 (6)0.043 (5)0.031 (5)−0.008 (4)−0.004 (4)−0.002 (4)
C17I0.047 (5)0.054 (6)0.047 (6)−0.004 (4)0.001 (4)0.004 (4)
C18I0.037 (5)0.050 (5)0.034 (5)−0.001 (4)0.009 (4)0.001 (4)
O1W0.054 (7)0.041 (7)0.073 (9)0.004 (6)0.024 (6)0.006 (6)
Geometric parameters (Å, º) top
Al1—O1B1.809 (5)C5E—C6E1.366 (9)
Al1—O1C1.812 (5)C5E—H5E0.9500
Al1—O1A1.827 (5)C6E—C7E1.414 (8)
Al1—N12C2.023 (5)C6E—H6E0.9500
Al1—N12A2.030 (6)C7E—C8E1.432 (9)
Al1—N12B2.042 (6)C8E—N12E1.309 (8)
O1A—C2A1.322 (7)C8E—O9E1.354 (7)
C2A—C3A1.405 (8)O9E—C10E1.393 (7)
C2A—C7A1.410 (9)C10E—N11E1.281 (7)
C3A—C4A1.378 (8)C10E—C13E1.442 (9)
C3A—H3A0.9500N11E—N12E1.401 (7)
C4A—C5A1.395 (9)C13E—C14E1.391 (8)
C4A—H4A0.9500C13E—C18E1.395 (9)
C5A—C6A1.375 (8)C14E—C15E1.397 (9)
C5A—H5A0.9500C14E—H14E0.9500
C6A—C7A1.395 (8)C15E—C16E1.383 (10)
C6A—H6A0.9500C15E—H15E0.9500
C7A—C8A1.439 (8)C16E—C17E1.384 (10)
C8A—N12A1.307 (8)C16E—H16E0.9500
C8A—O9A1.363 (7)C17E—C18E1.401 (9)
O9A—C10A1.386 (7)C17E—H17E0.9500
C10A—N11A1.285 (8)C18E—H18E0.9500
C10A—C13A1.457 (9)O1F—C2F1.319 (7)
N11A—N12A1.410 (7)C2F—C3F1.411 (8)
C13A—C14A1.384 (9)C2F—C7F1.411 (8)
C13A—C18A1.398 (9)C3F—C4F1.376 (9)
C14A—C15A1.391 (9)C3F—H3F0.9500
C14A—H14A0.9500C4F—C5F1.397 (9)
C15A—C16A1.389 (9)C4F—H4F0.9500
C15A—H15A0.9500C5F—C6F1.371 (9)
C16A—C17A1.364 (10)C5F—H5F0.9500
C16A—H16A0.9500C6F—C7F1.410 (9)
C17A—C18A1.384 (9)C6F—H6F0.9500
C17A—H17A0.9500C7F—C8F1.448 (9)
C18A—H18A0.9500C8F—N12F1.302 (8)
O1B—C2B1.314 (8)C8F—O9F1.351 (7)
C2B—C7B1.400 (10)O9F—C10F1.375 (7)
C2B—C3B1.409 (9)C10F—N11F1.297 (8)
C3B—C4B1.375 (10)C10F—C13F1.446 (9)
C3B—H3B0.9500N11F—N12F1.411 (6)
C4B—C5B1.401 (8)C13F—C14F1.387 (7)
C4B—H4B0.9500C13F—C18F1.404 (7)
C5B—C6B1.382 (8)C14F—C15F1.394 (7)
C5B—H5B0.9500C14F—H14F0.9500
C6B—C7B1.389 (10)C15F—C16F1.370 (7)
C6B—H6B0.9500C15F—H15F0.9500
C7B—C8B1.423 (10)C16F—C17F1.380 (7)
C8B—N12B1.306 (9)C16F—H16F0.9500
C8B—O9B1.362 (8)C17F—C18F1.386 (7)
O9B—C10B1.379 (9)C17F—H17F0.9500
C10B—N11B1.282 (9)C18F—H18F0.9500
C10B—C20B1.462 (10)Al3—O1G1.808 (5)
C10B—C13B1.471 (9)Al3—O1H1.819 (5)
N11B—N12B1.392 (7)Al3—O1I1.820 (5)
C13B—C18B1.380 (9)Al3—N12I2.018 (6)
C13B—C14B1.394 (9)Al3—N12H2.024 (6)
C14B—C15B1.390 (9)Al3—N12G2.084 (6)
C14B—H14B0.9500O1G—C2G1.311 (8)
C15B—C16B1.390 (9)C2G—C7G1.400 (9)
C15B—H15B0.9500C2G—C3G1.401 (9)
C16B—C17B1.393 (9)C3G—C4G1.378 (7)
C16B—H16B0.9500C3G—H3G0.9500
C17B—C18B1.390 (9)C4G—C5G1.391 (7)
C17B—H17B0.9500C4G—H4G0.9500
C18B—H18B0.9500C5G—C6G1.380 (10)
C20B—C25B1.384 (10)C5G—H5G0.9500
C20B—C21B1.385 (10)C6G—C7G1.412 (9)
C21B—C22B1.386 (10)C6G—H6G0.9500
C21B—H21B0.9500C7G—C8G1.433 (9)
C22B—C23B1.393 (10)C8G—N12G1.305 (8)
C22B—H22B0.9500C8G—O9G1.361 (7)
C23B—C24B1.390 (10)O9G—C10G1.374 (7)
C23B—H23B0.9500C10G—N11G1.288 (8)
C24B—C25B1.392 (10)C10G—C13G1.452 (9)
C24B—H24B0.9500N11G—N12G1.409 (7)
C25B—H25B0.9500C13G—C18G1.380 (9)
O1C—C2C1.321 (8)C13G—C14G1.388 (9)
C2C—C3C1.392 (9)C14G—C15G1.379 (9)
C2C—C7C1.401 (9)C14G—H14G0.9500
C3C—C4C1.377 (9)C15G—C16G1.384 (9)
C3C—H3C0.9500C15G—H15G0.9500
C4C—C5C1.385 (7)C16G—C17G1.388 (9)
C4C—H4C0.9500C16G—H16G0.9500
C5C—C6C1.382 (7)C17G—C18G1.380 (9)
C5C—H5C0.9500C17G—H17G0.9500
C6C—C7C1.420 (9)C18G—H18G0.9500
C6C—H6C0.9500O1H—C2H1.321 (8)
C7C—C8C1.422 (9)C2H—C7H1.418 (9)
C8C—N12C1.305 (8)C2H—C3H1.421 (9)
C8C—O9C1.372 (7)C3H—C4H1.377 (9)
O9C—C10C1.363 (7)C3H—H3H0.9500
C10C—N11C1.304 (7)C4H—C5H1.386 (9)
C10C—C13C1.455 (9)C4H—H4H0.9500
N11C—N12C1.409 (7)C5H—C6H1.364 (9)
C13C—C14C1.385 (9)C5H—H5H0.9500
C13C—C18C1.389 (9)C6H—C7H1.394 (9)
C14C—C15C1.402 (9)C6H—H6H0.9500
C14C—H14C0.9500C7H—C8H1.433 (9)
C15C—C16C1.391 (7)C8H—N12H1.310 (8)
C15C—H15C0.9500C8H—O9H1.347 (7)
C16C—C17C1.382 (7)O9H—C10H1.387 (7)
C16C—H16C0.9500C10H—N11H1.283 (8)
C17C—C18C1.392 (9)C10H—C13H1.430 (9)
C17C—H17C0.9500N11H—N12H1.419 (7)
C18C—H18C0.9500C13H—C14H1.384 (9)
Al2—O1E1.814 (5)C13H—C18H1.390 (8)
Al2—O1D1.819 (5)C14H—C15H1.391 (9)
Al2—O1F1.823 (4)C14H—H14H0.9500
Al2—N12D2.037 (6)C15H—C16H1.383 (9)
Al2—N12E2.043 (5)C15H—H15H0.9500
Al2—N12F2.052 (5)C16H—C17H1.374 (9)
O1D—C2D1.305 (8)C16H—H16H0.9500
C2D—C3D1.408 (9)C17H—C18H1.376 (9)
C2D—C7D1.408 (10)C17H—H17H0.9500
C3D—C4D1.378 (7)C18H—H18H0.9500
C3D—H3D0.9500O1I—C2I1.327 (7)
C4D—C5D1.392 (7)C2I—C3I1.408 (9)
C4D—H4D0.9500C2I—C7I1.419 (9)
C5D—C6D1.382 (7)C3I—C4I1.368 (9)
C5D—H5D0.9500C3I—H3I0.9500
C6D—C7D1.400 (9)C4I—C5I1.393 (9)
C6D—H6D0.9500C4I—H4I0.9500
C7D—C8D1.445 (9)C5I—C6I1.365 (9)
C8D—N12D1.303 (8)C5I—H5I0.9500
C8D—O9D1.371 (7)C6I—C7I1.406 (9)
O9D—C10D1.363 (7)C6I—H6I0.9500
C10D—N11D1.286 (8)C7I—C8I1.429 (9)
C10D—C13D1.442 (9)C8I—N12I1.308 (8)
N11D—N12D1.414 (7)C8I—O9I1.339 (8)
C13D—C14D1.391 (9)O9I—C10I1.394 (7)
C13D—C18D1.401 (9)C10I—N11I1.298 (8)
C14D—C15D1.383 (9)C10I—C13I1.443 (9)
C14D—H14D0.9500N11I—N12I1.397 (7)
C15D—C16D1.382 (10)C13I—C18I1.370 (9)
C15D—H15D0.9500C13I—C14I1.395 (9)
C16D—C17D1.393 (10)C14I—C15I1.389 (9)
C16D—H16D0.9500C14I—H14I0.9500
C17D—C18D1.385 (9)C15I—C16I1.382 (9)
C17D—H17D0.9500C15I—H15I0.9500
C18D—H18D0.9500C16I—C17I1.383 (9)
O1E—C2E1.322 (7)C16I—H16I0.9500
C2E—C7E1.406 (8)C17I—C18I1.391 (9)
C2E—C3E1.409 (9)C17I—H17I0.9500
C3E—C4E1.376 (9)C18I—H18I0.9500
C3E—H3E0.9500O1W—H1A0.8400 (11)
C4E—C5E1.373 (9)O1W—H1B0.8400 (12)
C4E—H4E0.9500
O1B—Al1—O1C95.4 (2)C5E—C4E—C3E121.2 (7)
O1B—Al1—O1A94.6 (2)C5E—C4E—H4E119.4
O1C—Al1—O1A94.5 (2)C3E—C4E—H4E119.4
O1B—Al1—N12C93.2 (2)C6E—C5E—C4E120.2 (7)
O1C—Al1—N12C87.6 (2)C6E—C5E—H5E119.9
O1A—Al1—N12C171.7 (2)C4E—C5E—H5E119.9
O1B—Al1—N12A171.0 (2)C5E—C6E—C7E119.8 (7)
O1C—Al1—N12A93.1 (2)C5E—C6E—H6E120.1
O1A—Al1—N12A87.6 (2)C7E—C6E—H6E120.1
N12C—Al1—N12A84.3 (2)C2E—C7E—C6E120.8 (6)
O1B—Al1—N12B87.2 (2)C2E—C7E—C8E118.2 (6)
O1C—Al1—N12B172.1 (2)C6E—C7E—C8E121.0 (6)
O1A—Al1—N12B92.7 (2)N12E—C8E—O9E111.4 (6)
N12C—Al1—N12B84.8 (2)N12E—C8E—C7E127.9 (6)
N12A—Al1—N12B83.9 (2)O9E—C8E—C7E120.6 (6)
C2A—O1A—Al1135.9 (4)C8E—O9E—C10E102.8 (5)
O1A—C2A—C3A118.1 (6)N11E—C10E—O9E112.2 (6)
O1A—C2A—C7A123.7 (6)N11E—C10E—C13E129.3 (7)
C3A—C2A—C7A118.1 (6)O9E—C10E—C13E118.5 (6)
C4A—C3A—C2A120.3 (6)C10E—N11E—N12E106.3 (5)
C4A—C3A—H3A119.9C8E—N12E—N11E107.2 (5)
C2A—C3A—H3A119.9C8E—N12E—Al2123.5 (5)
C3A—C4A—C5A121.4 (6)N11E—N12E—Al2124.8 (4)
C3A—C4A—H4A119.3C14E—C13E—C18E120.7 (7)
C5A—C4A—H4A119.3C14E—C13E—C10E121.6 (7)
C6A—C5A—C4A118.9 (6)C18E—C13E—C10E117.6 (6)
C6A—C5A—H5A120.6C13E—C14E—C15E118.8 (7)
C4A—C5A—H5A120.6C13E—C14E—H14E120.6
C5A—C6A—C7A120.9 (7)C15E—C14E—H14E120.6
C5A—C6A—H6A119.6C16E—C15E—C14E121.1 (7)
C7A—C6A—H6A119.6C16E—C15E—H15E119.4
C6A—C7A—C2A120.3 (6)C14E—C15E—H15E119.4
C6A—C7A—C8A121.4 (6)C15E—C16E—C17E119.7 (7)
C2A—C7A—C8A118.2 (6)C15E—C16E—H16E120.1
N12A—C8A—O9A111.8 (6)C17E—C16E—H16E120.1
N12A—C8A—C7A127.7 (6)C16E—C17E—C18E120.2 (8)
O9A—C8A—C7A120.5 (6)C16E—C17E—H17E119.9
C8A—O9A—C10A102.7 (5)C18E—C17E—H17E119.9
N11A—C10A—O9A112.5 (6)C13E—C18E—C17E119.4 (7)
N11A—C10A—C13A128.1 (6)C13E—C18E—H18E120.3
O9A—C10A—C13A119.4 (6)C17E—C18E—H18E120.3
C10A—N11A—N12A106.2 (5)C2F—O1F—Al2136.6 (4)
C8A—N12A—N11A106.8 (5)O1F—C2F—C3F118.7 (6)
C8A—N12A—Al1126.1 (5)O1F—C2F—C7F123.9 (6)
N11A—N12A—Al1126.4 (4)C3F—C2F—C7F117.3 (6)
C14A—C13A—C18A120.2 (6)C4F—C3F—C2F120.2 (6)
C14A—C13A—C10A118.4 (6)C4F—C3F—H3F119.9
C18A—C13A—C10A121.5 (6)C2F—C3F—H3F119.9
C13A—C14A—C15A120.0 (7)C3F—C4F—C5F122.2 (7)
C13A—C14A—H14A120.0C3F—C4F—H4F118.9
C15A—C14A—H14A120.0C5F—C4F—H4F118.9
C16A—C15A—C14A119.6 (7)C6F—C5F—C4F118.6 (6)
C16A—C15A—H15A120.2C6F—C5F—H5F120.7
C14A—C15A—H15A120.2C4F—C5F—H5F120.7
C17A—C16A—C15A119.9 (7)C5F—C6F—C7F120.4 (7)
C17A—C16A—H16A120.1C5F—C6F—H6F119.8
C15A—C16A—H16A120.1C7F—C6F—H6F119.8
C16A—C17A—C18A121.7 (8)C6F—C7F—C2F121.1 (6)
C16A—C17A—H17A119.2C6F—C7F—C8F120.8 (6)
C18A—C17A—H17A119.2C2F—C7F—C8F118.1 (6)
C17A—C18A—C13A118.6 (7)N12F—C8F—O9F111.9 (6)
C17A—C18A—H18A120.7N12F—C8F—C7F127.9 (6)
C13A—C18A—H18A120.7O9F—C8F—C7F120.3 (6)
C2B—O1B—Al1137.0 (5)C8F—O9F—C10F103.3 (5)
O1B—C2B—C7B123.4 (7)N11F—C10F—O9F112.4 (6)
O1B—C2B—C3B118.9 (7)N11F—C10F—C13F126.6 (6)
C7B—C2B—C3B117.7 (7)O9F—C10F—C13F121.0 (6)
C4B—C3B—C2B120.3 (8)C10F—N11F—N12F105.4 (5)
C4B—C3B—H3B119.9C8F—N12F—N11F107.1 (5)
C2B—C3B—H3B119.9C8F—N12F—Al2125.9 (5)
C3B—C4B—C5B121.3 (8)N11F—N12F—Al2126.9 (4)
C3B—C4B—H4B119.4C14F—C13F—C18F119.3 (6)
C5B—C4B—H4B119.4C14F—C13F—C10F120.7 (6)
C6B—C5B—C4B119.1 (8)C18F—C13F—C10F119.9 (6)
C6B—C5B—H5B120.4C13F—C14F—C15F120.7 (7)
C4B—C5B—H5B120.4C13F—C14F—H14F119.6
C5B—C6B—C7B119.8 (8)C15F—C14F—H14F119.6
C5B—C6B—H6B120.1C16F—C15F—C14F119.7 (7)
C7B—C6B—H6B120.1C16F—C15F—H15F120.1
C6B—C7B—C2B121.8 (8)C14F—C15F—H15F120.1
C6B—C7B—C8B120.0 (7)C15F—C16F—C17F119.9 (7)
C2B—C7B—C8B118.2 (7)C15F—C16F—H16F120.1
N12B—C8B—O9B110.7 (7)C17F—C16F—H16F120.1
N12B—C8B—C7B128.9 (7)C16F—C17F—C18F121.5 (8)
O9B—C8B—C7B120.4 (7)C16F—C17F—H17F119.3
C8B—O9B—C10B103.2 (6)C18F—C17F—H17F119.3
N11B—C10B—O9B112.2 (6)C17F—C18F—C13F118.8 (7)
N11B—C10B—C20B141.8 (11)C17F—C18F—H18F120.6
O9B—C10B—C20B106.0 (10)C13F—C18F—H18F120.6
N11B—C10B—C13B121.7 (10)O1G—Al3—O1H94.9 (2)
O9B—C10B—C13B126.0 (9)O1G—Al3—O1I92.7 (2)
C10B—N11B—N12B106.4 (6)O1H—Al3—O1I95.3 (2)
C8B—N12B—N11B107.6 (6)O1G—Al3—N12I170.4 (2)
C8B—N12B—Al1124.4 (5)O1H—Al3—N12I94.6 (2)
N11B—N12B—Al1127.2 (5)O1I—Al3—N12I87.4 (2)
C18B—C13B—C14B119.5 (11)O1G—Al3—N12H92.7 (2)
C18B—C13B—C10B116.0 (11)O1H—Al3—N12H87.1 (2)
C14B—C13B—C10B124.4 (11)O1I—Al3—N12H173.9 (2)
C15B—C14B—C13B120.7 (12)N12I—Al3—N12H86.8 (2)
C15B—C14B—H14B119.7O1G—Al3—N12G87.5 (2)
C13B—C14B—H14B119.7O1H—Al3—N12G170.0 (2)
C14B—C15B—C16B118.4 (13)O1I—Al3—N12G94.3 (2)
C14B—C15B—H15B120.8N12I—Al3—N12G83.0 (2)
C16B—C15B—H15B120.8N12H—Al3—N12G83.1 (2)
C15B—C16B—C17B122.0 (13)C2G—O1G—Al3136.4 (4)
C15B—C16B—H16B119.0O1G—C2G—C7G123.8 (7)
C17B—C16B—H16B119.0O1G—C2G—C3G119.3 (7)
C18B—C17B—C16B118.0 (14)C7G—C2G—C3G116.8 (7)
C18B—C17B—H17B121.0C4G—C3G—C2G121.2 (8)
C16B—C17B—H17B121.0C4G—C3G—H3G119.4
C13B—C18B—C17B121.4 (13)C2G—C3G—H3G119.4
C13B—C18B—H18B119.3C3G—C4G—C5G121.6 (8)
C17B—C18B—H18B119.3C3G—C4G—H4G119.2
C25B—C20B—C21B120.3 (14)C5G—C4G—H4G119.2
C25B—C20B—C10B127.6 (15)C6G—C5G—C4G118.9 (8)
C21B—C20B—C10B111.5 (13)C6G—C5G—H5G120.5
C20B—C21B—C22B121.2 (17)C4G—C5G—H5G120.5
C20B—C21B—H21B119.4C5G—C6G—C7G119.4 (7)
C22B—C21B—H21B119.4C5G—C6G—H6G120.3
C21B—C22B—C23B117.5 (19)C7G—C6G—H6G120.3
C21B—C22B—H22B121.3C2G—C7G—C6G122.0 (7)
C23B—C22B—H22B121.3C2G—C7G—C8G118.7 (7)
C24B—C23B—C22B123 (2)C6G—C7G—C8G119.3 (7)
C24B—C23B—H23B118.7N12G—C8G—O9G110.4 (6)
C22B—C23B—H23B118.7N12G—C8G—C7G127.8 (7)
C23B—C24B—C25B118 (2)O9G—C8G—C7G121.8 (6)
C23B—C24B—H24B120.9C8G—O9G—C10G104.1 (5)
C25B—C24B—H24B120.9N11G—C10G—O9G112.1 (6)
C20B—C25B—C24B120.1 (18)N11G—C10G—C13G128.4 (6)
C20B—C25B—H25B119.9O9G—C10G—C13G119.5 (6)
C24B—C25B—H25B119.9C10G—N11G—N12G105.8 (5)
C2C—O1C—Al1135.6 (5)C8G—N12G—N11G107.7 (5)
O1C—C2C—C3C118.7 (6)C8G—N12G—Al3123.5 (5)
O1C—C2C—C7C122.7 (7)N11G—N12G—Al3126.0 (4)
C3C—C2C—C7C118.5 (7)C18G—C13G—C14G120.0 (6)
C4C—C3C—C2C120.1 (7)C18G—C13G—C10G121.6 (6)
C4C—C3C—H3C119.9C14G—C13G—C10G118.3 (6)
C2C—C3C—H3C119.9C15G—C14G—C13G119.4 (7)
C3C—C4C—C5C122.2 (7)C15G—C14G—H14G120.3
C3C—C4C—H4C118.9C13G—C14G—H14G120.3
C5C—C4C—H4C118.9C14G—C15G—C16G120.7 (7)
C6C—C5C—C4C119.1 (7)C14G—C15G—H15G119.6
C6C—C5C—H5C120.4C16G—C15G—H15G119.6
C4C—C5C—H5C120.4C15G—C16G—C17G119.7 (7)
C5C—C6C—C7C119.4 (7)C15G—C16G—H16G120.1
C5C—C6C—H6C120.3C17G—C16G—H16G120.1
C7C—C6C—H6C120.3C18G—C17G—C16G119.5 (7)
C2C—C7C—C6C120.7 (7)C18G—C17G—H17G120.3
C2C—C7C—C8C119.0 (6)C16G—C17G—H17G120.3
C6C—C7C—C8C120.3 (7)C17G—C18G—C13G120.7 (7)
N12C—C8C—O9C109.9 (6)C17G—C18G—H18G119.7
N12C—C8C—C7C128.1 (6)C13G—C18G—H18G119.7
O9C—C8C—C7C122.0 (6)C2H—O1H—Al3137.0 (5)
C10C—O9C—C8C104.1 (5)O1H—C2H—C7H123.3 (6)
N11C—C10C—O9C112.7 (6)O1H—C2H—C3H119.4 (7)
N11C—C10C—C13C126.1 (7)C7H—C2H—C3H117.2 (7)
O9C—C10C—C13C121.3 (6)C4H—C3H—C2H118.9 (7)
C10C—N11C—N12C104.8 (5)C4H—C3H—H3H120.6
C8C—N12C—N11C108.4 (5)C2H—C3H—H3H120.6
C8C—N12C—Al1124.3 (5)C3H—C4H—C5H123.5 (7)
N11C—N12C—Al1125.2 (4)C3H—C4H—H4H118.3
C14C—C13C—C18C120.9 (6)C5H—C4H—H4H118.3
C14C—C13C—C10C119.5 (6)C6H—C5H—C4H118.3 (7)
C18C—C13C—C10C119.7 (7)C6H—C5H—H5H120.8
C13C—C14C—C15C120.2 (7)C4H—C5H—H5H120.8
C13C—C14C—H14C119.9C5H—C6H—C7H120.8 (7)
C15C—C14C—H14C119.9C5H—C6H—H6H119.6
C16C—C15C—C14C118.4 (7)C7H—C6H—H6H119.6
C16C—C15C—H15C120.8C6H—C7H—C2H121.3 (7)
C14C—C15C—H15C120.8C6H—C7H—C8H120.6 (6)
C17C—C16C—C15C121.2 (7)C2H—C7H—C8H118.1 (6)
C17C—C16C—H16C119.4N12H—C8H—O9H110.8 (6)
C15C—C16C—H16C119.4N12H—C8H—C7H127.6 (7)
C16C—C17C—C18C120.3 (7)O9H—C8H—C7H121.6 (6)
C16C—C17C—H17C119.9C8H—O9H—C10H104.5 (5)
C18C—C17C—H17C119.9N11H—C10H—O9H111.4 (6)
C13C—C18C—C17C119.0 (7)N11H—C10H—C13H127.9 (6)
C13C—C18C—H18C120.5O9H—C10H—C13H120.7 (6)
C17C—C18C—H18C120.5C10H—N11H—N12H106.3 (5)
O1E—Al2—O1D94.4 (2)C8H—N12H—N11H107.0 (5)
O1E—Al2—O1F94.8 (2)C8H—N12H—Al3126.7 (5)
O1D—Al2—O1F94.6 (2)N11H—N12H—Al3125.9 (4)
O1E—Al2—N12D171.6 (2)C14H—C13H—C18H120.1 (6)
O1D—Al2—N12D87.2 (2)C14H—C13H—C10H118.4 (6)
O1F—Al2—N12D93.3 (2)C18H—C13H—C10H121.4 (6)
O1E—Al2—N12E87.2 (2)C13H—C14H—C15H120.4 (7)
O1D—Al2—N12E94.4 (2)C13H—C14H—H14H119.8
O1F—Al2—N12E170.6 (2)C15H—C14H—H14H119.8
N12D—Al2—N12E84.4 (2)C16H—C15H—C14H118.8 (7)
O1E—Al2—N12F92.6 (2)C16H—C15H—H15H120.6
O1D—Al2—N12F172.6 (2)C14H—C15H—H15H120.6
O1F—Al2—N12F87.3 (2)C17H—C16H—C15H120.7 (7)
N12D—Al2—N12F85.5 (2)C17H—C16H—H16H119.7
N12E—Al2—N12F83.4 (2)C15H—C16H—H16H119.7
C2D—O1D—Al2137.5 (5)C16H—C17H—C18H120.8 (7)
O1D—C2D—C3D119.9 (7)C16H—C17H—H17H119.6
O1D—C2D—C7D123.3 (7)C18H—C17H—H17H119.6
C3D—C2D—C7D116.8 (7)C17H—C18H—C13H119.2 (7)
C4D—C3D—C2D120.9 (8)C17H—C18H—H18H120.4
C4D—C3D—H3D119.5C13H—C18H—H18H120.4
C2D—C3D—H3D119.5C2I—O1I—Al3135.0 (4)
C3D—C4D—C5D121.6 (8)O1I—C2I—C3I119.2 (7)
C3D—C4D—H4D119.2O1I—C2I—C7I123.0 (6)
C5D—C4D—H4D119.2C3I—C2I—C7I117.8 (6)
C6D—C5D—C4D119.0 (8)C4I—C3I—C2I121.0 (7)
C6D—C5D—H5D120.5C4I—C3I—H3I119.5
C4D—C5D—H5D120.5C2I—C3I—H3I119.5
C5D—C6D—C7D119.9 (8)C3I—C4I—C5I120.5 (7)
C5D—C6D—H6D120.1C3I—C4I—H4I119.7
C7D—C6D—H6D120.1C5I—C4I—H4I119.7
C6D—C7D—C2D121.8 (7)C6I—C5I—C4I120.5 (7)
C6D—C7D—C8D120.5 (7)C6I—C5I—H5I119.8
C2D—C7D—C8D117.6 (6)C4I—C5I—H5I119.8
N12D—C8D—O9D110.3 (6)C5I—C6I—C7I120.0 (7)
N12D—C8D—C7D128.6 (7)C5I—C6I—H6I120.0
O9D—C8D—C7D121.1 (6)C7I—C6I—H6I120.0
C10D—O9D—C8D103.8 (5)C6I—C7I—C2I120.1 (6)
N11D—C10D—O9D112.9 (6)C6I—C7I—C8I121.8 (6)
N11D—C10D—C13D126.6 (7)C2I—C7I—C8I118.0 (6)
O9D—C10D—C13D120.5 (6)N12I—C8I—O9I110.8 (6)
C10D—N11D—N12D105.4 (5)N12I—C8I—C7I128.3 (7)
C8D—N12D—N11D107.7 (5)O9I—C8I—C7I120.9 (6)
C8D—N12D—Al2125.0 (5)C8I—O9I—C10I104.4 (5)
N11D—N12D—Al2126.6 (4)N11I—C10I—O9I110.7 (6)
C14D—C13D—C18D119.3 (6)N11I—C10I—C13I129.8 (7)
C14D—C13D—C10D119.7 (6)O9I—C10I—C13I119.5 (6)
C18D—C13D—C10D120.9 (7)C10I—N11I—N12I106.1 (5)
C15D—C14D—C13D120.9 (7)C8I—N12I—N11I107.9 (6)
C15D—C14D—H14D119.6C8I—N12I—Al3124.8 (5)
C13D—C14D—H14D119.6N11I—N12I—Al3126.0 (4)
C16D—C15D—C14D119.7 (8)C18I—C13I—C14I119.8 (7)
C16D—C15D—H15D120.1C18I—C13I—C10I122.3 (7)
C14D—C15D—H15D120.1C14I—C13I—C10I117.8 (7)
C15D—C16D—C17D120.1 (7)C15I—C14I—C13I119.5 (7)
C15D—C16D—H16D119.9C15I—C14I—H14I120.2
C17D—C16D—H16D119.9C13I—C14I—H14I120.2
C18D—C17D—C16D120.4 (7)C16I—C15I—C14I120.6 (7)
C18D—C17D—H17D119.8C16I—C15I—H15I119.7
C16D—C17D—H17D119.8C14I—C15I—H15I119.7
C17D—C18D—C13D119.6 (7)C15I—C16I—C17I119.4 (7)
C17D—C18D—H18D120.2C15I—C16I—H16I120.3
C13D—C18D—H18D120.2C17I—C16I—H16I120.3
C2E—O1E—Al2134.8 (4)C16I—C17I—C18I120.2 (7)
O1E—C2E—C7E123.8 (6)C16I—C17I—H17I119.9
O1E—C2E—C3E118.9 (6)C18I—C17I—H17I119.9
C7E—C2E—C3E117.2 (6)C13I—C18I—C17I120.4 (7)
C4E—C3E—C2E120.8 (7)C13I—C18I—H18I119.8
C4E—C3E—H3E119.6C17I—C18I—H18I119.8
C2E—C3E—H3E119.6H1A—O1W—H1B104.9 (12)
O1B—Al1—O1A—C2A176.7 (6)C6E—C7E—C8E—O9E−5.1 (9)
O1C—Al1—O1A—C2A−87.4 (6)N12E—C8E—O9E—O10E3.1 (7)
N12A—Al1—O1A—C2A5.5 (6)C7E—C8E—O9E—O10E−175.7 (6)
N12B—Al1—O1A—C2A89.3 (6)C8E—O9E—O10E—N11E−3.4 (7)
Al1—O1A—C2A—C3A172.9 (4)C8E—O9E—O10E—O13E173.6 (6)
Al1—O1A—C2A—C7A−10.2 (10)O9E—O10E—N11E—N12E2.5 (7)
O1A—C2A—C3A—C4A176.7 (6)O13E—O10E—N11E—N12E−174.2 (6)
C7A—C2A—C3A—C4A−0.4 (9)O9E—C8E—N12E—N11E−1.7 (7)
C2A—C3A—C4A—C5A−0.8 (10)C7E—C8E—N12E—N11E176.9 (6)
C3A—C4A—C5A—C6A0.7 (10)O9E—C8E—N12E—Al2−158.9 (4)
C4A—C5A—C6A—C7A0.6 (10)C7E—C8E—N12E—Al219.8 (9)
C5A—C6A—C7A—C2A−1.8 (10)O10E—N11E—N12E—C8E−0.5 (7)
C5A—C6A—C7A—C8A178.3 (6)O10E—N11E—N12E—Al2156.3 (4)
O1A—C2A—C7A—C6A−175.2 (6)O1E—Al2—N12E—C8E−21.7 (5)
C3A—C2A—C7A—C6A1.7 (9)O1D—Al2—N12E—C8E−115.9 (5)
O1A—C2A—C7A—C8A4.7 (10)N12D—Al2—N12E—C8E157.3 (5)
C3A—C2A—C7A—C8A−178.4 (6)N12F—Al2—N12E—C8E71.2 (5)
C6A—C7A—C8A—N12A−175.6 (7)O1E—Al2—N12E—N11E−174.9 (5)
C2A—C7A—C8A—N12A4.5 (10)O1D—Al2—N12E—N11E91.0 (5)
C6A—C7A—C8A—O9A5.4 (10)N12D—Al2—N12E—N11E4.2 (5)
C2A—C7A—C8A—O9A−174.5 (6)N12F—Al2—N12E—N11E−81.9 (5)
N12A—C8A—O9A—O10A0.2 (7)N11E—O10E—O13E—O14E−164.0 (7)
C7A—C8A—O9A—O10A179.4 (6)O9E—O10E—O13E—O14E19.5 (9)
C8A—O9A—O10A—N11A0.0 (7)N11E—O10E—O13E—O18E18.7 (11)
C8A—O9A—O10A—O13A−179.6 (6)O9E—O10E—O13E—O18E−157.8 (6)
O9A—O10A—N11A—N12A−0.2 (8)O18E—O13E—O14E—O15E−0.2 (10)
O13A—O10A—N11A—N12A179.3 (7)O10E—O13E—O14E—O15E−177.3 (6)
O9A—C8A—N12A—N11A−0.3 (7)O13E—O14E—O15E—O16E0.9 (11)
C7A—C8A—N12A—N11A−179.4 (6)O14E—O15E—O16E—O17E−1.6 (11)
O9A—C8A—N12A—Al1170.5 (4)O15E—O16E—O17E—O18E1.6 (11)
C7A—C8A—N12A—Al1−8.5 (10)O14E—O13E—O18E—O17E0.2 (10)
O10A—N11A—N12A—C8A0.3 (7)O10E—O13E—O18E—O17E177.5 (6)
O10A—N11A—N12A—Al1−170.5 (5)O16E—O17E—O18E—O13E−0.9 (11)
O1C—Al1—N12A—C8A98.1 (6)O1E—Al2—O1F—C2F90.0 (6)
O1A—Al1—N12A—C8A3.7 (6)O1D—Al2—O1F—C2F−175.3 (6)
N12C—Al1—N12A—C8A−174.6 (6)N12D—Al2—O1F—C2F−87.8 (6)
N12B—Al1—N12A—C8A−89.3 (6)N12F—Al2—O1F—C2F−2.5 (6)
O1C—Al1—N12A—N11A−92.8 (5)Al2—O1F—C2F—C3F−175.1 (4)
O1A—Al1—N12A—N11A172.8 (5)Al2—O1F—C2F—C7F5.5 (10)
N12C—Al1—N12A—N11A−5.5 (5)O1F—C2F—C3F—C4F−177.5 (6)
N12B—Al1—N12A—N11A79.8 (5)C7F—C2F—C3F—C4F1.9 (9)
N11A—O10A—O13A—O14A−6.4 (11)C2F—C3F—C4F—C5F−0.7 (10)
O9A—O10A—O13A—O14A173.1 (6)C3F—C4F—C5F—C6F−1.2 (11)
N11A—O10A—O13A—O18A172.4 (7)C4F—C5F—C6F—C7F1.8 (10)
O9A—O10A—O13A—O18A−8.1 (10)C5F—C6F—C7F—C2F−0.6 (10)
O18A—O13A—O14A—O15A−0.5 (10)C5F—C6F—C7F—C8F−179.1 (6)
O10A—O13A—O14A—O15A178.4 (6)O1F—C2F—C7F—C6F178.1 (6)
O13A—O14A—O15A—O16A−0.6 (10)C3F—C2F—C7F—C6F−1.3 (9)
O14A—O15A—O16A—O17A1.7 (11)O1F—C2F—C7F—C8F−3.5 (9)
O15A—O16A—O17A—O18A−1.9 (12)C3F—C2F—C7F—C8F177.2 (6)
O16A—O17A—O18A—O13A0.8 (12)C6F—C7F—C8F—N12F177.3 (6)
O14A—O13A—O18A—O17A0.4 (11)C2F—C7F—C8F—N12F−1.2 (10)
O10A—O13A—O18A—O17A−178.4 (7)C6F—C7F—C8F—O9F−2.6 (9)
O1C—Al1—O1B—C2B164.1 (6)C2F—C7F—C8F—O9F178.9 (5)
O1A—Al1—O1B—C2B−100.9 (6)N12F—C8F—O9F—O10F−0.8 (7)
N12C—Al1—O1B—C2B76.2 (7)C7F—C8F—O9F—O10F179.1 (5)
N12B—Al1—O1B—C2B−8.4 (6)C8F—O9F—O10F—N11F0.8 (7)
Al1—O1B—C2B—C7B5.6 (11)C8F—O9F—O10F—O13F−177.6 (6)
Al1—O1B—C2B—C3B−174.4 (5)O9F—O10F—N11F—N12F−0.5 (7)
O1B—C2B—C3B—C4B−178.0 (7)O13F—O10F—N11F—N12F177.7 (6)
C7B—C2B—C3B—C4B2.1 (12)O9F—C8F—N12F—N11F0.5 (7)
C2B—C3B—C4B—C5B−1.6 (14)C7F—C8F—N12F—N11F−179.4 (6)
C3B—C4B—C5B—C6B0.7 (15)O9F—C8F—N12F—Al2−176.1 (4)
C4B—C5B—C6B—C7B−0.1 (15)C7F—C8F—N12F—Al24.0 (9)
C5B—C6B—C7B—C2B0.6 (14)O10F—N11F—N12F—C8F0.0 (6)
C5B—C6B—C7B—C8B179.4 (8)O10F—N11F—N12F—Al2176.5 (4)
O1B—C2B—C7B—C6B178.5 (7)O1E—Al2—N12F—C8F−97.0 (5)
C3B—C2B—C7B—C6B−1.6 (12)O1F—Al2—N12F—C8F−2.2 (5)
O1B—C2B—C7B—C8B−0.3 (11)N12D—Al2—N12F—C8F91.3 (5)
C3B—C2B—C7B—C8B179.7 (7)N12E—Al2—N12F—C8F176.2 (5)
C6B—C7B—C8B—N12B−175.8 (8)O1E—Al2—N12F—N11F87.1 (5)
C2B—C7B—C8B—N12B3.0 (12)O1F—Al2—N12F—N11F−178.1 (4)
C6B—C7B—C8B—O9B5.1 (11)N12D—Al2—N12F—N11F−84.6 (5)
C2B—C7B—C8B—O9B−176.2 (6)N12E—Al2—N12F—N11F0.3 (5)
N12B—C8B—O9B—O10B0.2 (7)N11F—O10F—O13F—O14F7.2 (10)
C7B—C8B—O9B—O10B179.5 (6)O9F—O10F—O13F—O14F−174.7 (6)
C8B—O9B—O10B—N11B−0.2 (8)N11F—O10F—O13F—O18F−170.1 (6)
C8B—O9B—O10B—C20B−179.8 (12)O9F—O10F—O13F—O18F8.0 (9)
C8B—O9B—O10B—O13B174.5 (10)O18F—O13F—O14F—O15F1.8 (10)
O9B—O10B—N11B—N12B0.2 (8)O10F—O13F—O14F—O15F−175.6 (6)
C20B—O10B—N11B—N12B179.5 (19)O13F—O14F—O15F—O16F0.2 (10)
O13B—O10B—N11B—N12B−174.8 (9)O14F—O15F—O16F—O17F−2.5 (11)
O9B—C8B—N12B—N11B−0.1 (7)O15F—O16F—O17F—O18F2.9 (12)
C7B—C8B—N12B—N11B−179.3 (7)O16F—O17F—O18F—O13F−1.0 (11)
O9B—C8B—N12B—Al1170.3 (4)O14F—O13F—O18F—O17F−1.4 (10)
C7B—C8B—N12B—Al1−8.9 (10)O10F—O13F—O18F—O17F176.0 (6)
O10B—N11B—N12B—C8B0.0 (7)O1H—Al3—O1G—C2G178.7 (6)
O10B—N11B—N12B—Al1−170.1 (5)O1I—Al3—O1G—C2G−85.7 (6)
O1B—Al1—N12B—C8B9.2 (5)N12H—Al3—O1G—C2G91.4 (6)
O1A—Al1—N12B—C8B103.7 (5)N12G—Al3—O1G—C2G8.5 (6)
N12C—Al1—N12B—C8B−84.3 (6)Al3—O1G—C2G—C7G−14.7 (10)
N12A—Al1—N12B—C8B−169.0 (6)Al3—O1G—C2G—C3G168.6 (5)
O1B—Al1—N12B—N11B177.7 (5)O1G—C2G—C3G—C4G178.6 (7)
O1A—Al1—N12B—N11B−87.8 (5)C7G—C2G—C3G—C4G1.7 (10)
N12C—Al1—N12B—N11B84.2 (5)C2G—C3G—C4G—C5G−2.2 (12)
N12A—Al1—N12B—N11B−0.5 (5)C3G—C4G—C5G—C6G1.4 (13)
N11B—O10B—O13B—O18B−178.1 (11)C4G—C5G—C6G—C7G−0.2 (12)
O9B—O10B—O13B—O18B7.7 (19)O1G—C2G—C7G—C6G−177.3 (6)
C20B—O10B—O13B—O18B−8 (4)C3G—C2G—C7G—C6G−0.6 (10)
N11B—O10B—O13B—O14B6 (2)O1G—C2G—C7G—C8G4.1 (10)
O9B—O10B—O13B—O14B−168.0 (12)C3G—C2G—C7G—C8G−179.2 (6)
C20B—O10B—O13B—O14B176 (6)C5G—C6G—C7G—C2G−0.1 (11)
O18B—O13B—O14B—O15B0 (2)C5G—C6G—C7G—C8G178.4 (7)
O10B—O13B—O14B—O15B175.4 (12)C2G—C7G—C8G—N12G11.7 (10)
O13B—O14B—O15B—O16B2 (2)C6G—C7G—C8G—N12G−167.0 (6)
O14B—O15B—O16B—O17B−3 (2)C2G—C7G—C8G—O9G−166.1 (6)
O15B—O16B—O17B—O18B2 (2)C6G—C7G—C8G—O9G15.3 (9)
O14B—O13B—O18B—O17B−1 (2)N12G—C8G—O9G—O10G0.6 (6)
O10B—O13B—O18B—O17B−176.5 (13)C7G—C8G—O9G—O10G178.7 (6)
O16B—O17B—O18B—O13B0 (2)C8G—O9G—O10G—N11G−0.2 (7)
N11B—O10B—C20B—C25B158.1 (16)C8G—O9G—O10G—O13G−179.5 (5)
O9B—O10B—C20B—C25B−23 (3)O9G—O10G—N11G—N12G−0.2 (7)
O13B—O10B—C20B—C25B144 (6)O13G—O10G—N11G—N12G179.0 (6)
N11B—O10B—C20B—C21B−13 (3)O9G—C8G—N12G—N11G−0.7 (7)
O9B—O10B—C20B—C21B166.8 (16)C7G—C8G—N12G—N11G−178.7 (6)
O13B—O10B—C20B—C21B−26 (3)O9G—C8G—N12G—Al3161.4 (4)
O10B—C20B—C21B—C22B171.2 (17)C7G—C8G—N12G—Al3−16.6 (9)
C20B—C21B—C22B—C23B1 (3)O10G—N11G—N12G—C8G0.6 (6)
C21B—C22B—C23B—C24B−4 (3)O10G—N11G—N12G—Al3−161.0 (4)
C22B—C23B—C24B—C25B5 (3)O1G—Al3—N12G—C8G6.6 (5)
C21B—C20B—C25B—C24B2 (3)O1H—Al3—N12G—C8G−97.6 (15)
O10B—C20B—C25B—C24B−168 (2)O1I—Al3—N12G—C8G99.2 (5)
C23B—C24B—C25B—C20B−4 (3)N12I—Al3—N12G—C8G−174.0 (5)
O1B—Al1—O1C—C2C−109.3 (6)N12H—Al3—N12G—C8G−86.3 (5)
O1A—Al1—O1C—C2C155.6 (6)O1G—Al3—N12G—N11G165.5 (5)
N12C—Al1—O1C—C2C−16.3 (6)O1H—Al3—N12G—N11G61.3 (16)
N12A—Al1—O1C—C2C67.8 (6)O1I—Al3—N12G—N11G−102.0 (5)
Al1—O1C—C2C—C3C−168.3 (5)N12I—Al3—N12G—N11G−15.1 (5)
Al1—O1C—C2C—C7C11.4 (10)N12H—Al3—N12G—N11G72.5 (5)
O1C—C2C—C3C—C4C180.0 (6)N11G—O10G—O13G—O18G164.8 (7)
C7C—C2C—C3C—C4C0.3 (10)O9G—O10G—O13G—O18G−16.0 (9)
C2C—C3C—C4C—C5C0.4 (11)N11G—O10G—O13G—O14G−10.7 (10)
C3C—C4C—C5C—C6C−0.1 (12)O9G—O10G—O13G—O14G168.5 (6)
C4C—C5C—C6C—C7C−0.7 (11)O18G—O13G—O14G—O15G−0.2 (10)
O1C—C2C—C7C—C6C179.2 (6)O10G—O13G—O14G—O15G175.4 (6)
C3C—C2C—C7C—C6C−1.1 (10)O13G—O14G—O15G—O16G−1.3 (11)
O1C—C2C—C7C—C8C−0.4 (10)O14G—O15G—O16G—O17G2.3 (11)
C3C—C2C—C7C—C8C179.3 (6)O15G—O16G—O17G—O18G−1.7 (10)
C5C—C6C—C7C—C2C1.4 (10)O16G—O17G—O18G—O13G0.3 (10)
C5C—C6C—C7C—C8C−179.1 (7)O14G—O13G—O18G—O17G0.7 (10)
C2C—C7C—C8C—N12C3.4 (11)O10G—O13G—O18G—O17G−174.7 (6)
C6C—C7C—C8C—N12C−176.2 (7)O1G—Al3—O1H—C2H−95.2 (7)
C2C—C7C—C8C—O9C−176.3 (6)O1I—Al3—O1H—C2H171.6 (6)
C6C—C7C—C8C—O9C4.2 (10)N12I—Al3—O1H—C2H83.8 (7)
N12C—C8C—O9C—O10C−2.2 (7)N12H—Al3—O1H—C2H−2.8 (7)
C7C—C8C—O9C—O10C177.5 (6)N12G—Al3—O1H—C2H8.4 (18)
C8C—O9C—O10C—N11C2.3 (7)Al3—O1H—C2H—C7H3.6 (11)
C8C—O9C—O10C—O13C−176.3 (6)Al3—O1H—C2H—C3H−176.3 (5)
O9C—O10C—N11C—N12C−1.5 (7)O1H—C2H—C3H—C4H−178.5 (6)
O13C—O10C—N11C—N12C177.0 (6)C7H—C2H—C3H—C4H1.6 (10)
O9C—C8C—N12C—N11C1.3 (7)C2H—C3H—C4H—C5H−0.5 (11)
C7C—C8C—N12C—N11C−178.3 (6)C3H—C4H—C5H—C6H−0.4 (11)
O9C—C8C—N12C—Al1165.7 (4)C4H—C5H—C6H—C7H0.2 (11)
C7C—C8C—N12C—Al1−14.0 (10)C5H—C6H—C7H—C2H0.9 (11)
O10C—N11C—N12C—C8C0.1 (7)C5H—C6H—C7H—C8H−177.4 (7)
O10C—N11C—N12C—Al1−164.1 (4)O1H—C2H—C7H—C6H178.3 (6)
O1B—Al1—N12C—C8C111.6 (5)C3H—C2H—C7H—C6H−1.8 (10)
O1C—Al1—N12C—C8C16.2 (5)O1H—C2H—C7H—C8H−3.4 (10)
N12A—Al1—N12C—C8C−77.1 (5)C3H—C2H—C7H—C8H176.5 (6)
N12B—Al1—N12C—C8C−161.5 (6)C6H—C7H—C8H—N12H−177.4 (7)
O1B—Al1—N12C—N11C−86.6 (5)C2H—C7H—C8H—N12H4.2 (10)
O1C—Al1—N12C—N11C178.0 (5)C6H—C7H—C8H—O9H4.6 (10)
N12A—Al1—N12C—N11C84.7 (5)C2H—C7H—C8H—O9H−173.8 (6)
N12B—Al1—N12C—N11C0.3 (5)N12H—C8H—O9H—O10H−0.7 (7)
N11C—O10C—O13C—O14C−18.6 (10)C7H—C8H—O9H—O10H177.6 (6)
O9C—O10C—O13C—O14C159.8 (6)C8H—O9H—O10H—N11H0.6 (7)
N11C—O10C—O13C—O18C161.7 (6)C8H—O9H—O10H—O13H−177.3 (6)
O9C—O10C—O13C—O18C−19.9 (9)O9H—O10H—N11H—N12H−0.3 (7)
O18C—O13C—O14C—O15C0.0 (10)O13H—O10H—N11H—N12H177.4 (6)
O10C—O13C—O14C—O15C−179.7 (6)O9H—C8H—N12H—N11H0.5 (7)
O13C—O14C—O15C—O16C−0.9 (10)C7H—C8H—N12H—N11H−177.6 (6)
O14C—O15C—O16C—O17C1.5 (11)O9H—C8H—N12H—Al3173.7 (4)
O15C—O16C—O17C—O18C−1.3 (11)C7H—C8H—N12H—Al3−4.5 (10)
O14C—O13C—O18C—O17C0.2 (10)O10H—N11H—N12H—C8H−0.1 (7)
O10C—O13C—O18C—O17C179.9 (6)O10H—N11H—N12H—Al3−173.4 (4)
O16C—O17C—O18C—O13C0.4 (10)O1G—Al3—N12H—C8H97.8 (6)
O1E—Al2—O1D—C2D−177.1 (6)O1H—Al3—N12H—C8H2.9 (6)
O1F—Al2—O1D—C2D87.7 (6)N12I—Al3—N12H—C8H−91.8 (6)
N12D—Al2—O1D—C2D−5.4 (6)N12G—Al3—N12H—C8H−175.1 (6)
N12E—Al2—O1D—C2D−89.6 (6)O1G—Al3—N12H—N11H−90.3 (5)
Al2—O1D—C2D—C3D−170.9 (5)O1H—Al3—N12H—N11H174.8 (5)
Al2—O1D—C2D—C7D9.6 (11)N12I—Al3—N12H—N11H80.1 (5)
O1D—C2D—C3D—C4D179.6 (7)N12G—Al3—N12H—N11H−3.2 (5)
C7D—C2D—C3D—C4D−0.9 (11)N11H—O10H—O13H—O14H−24.8 (10)
C2D—C3D—C4D—C5D0.1 (13)O9H—O10H—O13H—O14H152.7 (6)
C3D—C4D—C5D—C6D1.0 (14)N11H—O10H—O13H—O18H155.0 (7)
C4D—C5D—C6D—C7D−1.2 (13)O9H—O10H—O13H—O18H−27.5 (9)
C5D—C6D—C7D—C2D0.3 (12)O18H—O13H—O14H—O15H−0.2 (10)
C5D—C6D—C7D—C8D−175.8 (8)O10H—O13H—O14H—O15H179.6 (6)
O1D—C2D—C7D—C6D−179.7 (7)O13H—O14H—O15H—O16H−1.2 (10)
C3D—C2D—C7D—C6D0.7 (11)O14H—O15H—O16H—O17H1.9 (11)
O1D—C2D—C7D—C8D−3.5 (11)O15H—O16H—O17H—O18H−1.2 (11)
C3D—C2D—C7D—C8D177.0 (6)O16H—O17H—O18H—O13H−0.2 (10)
C6D—C7D—C8D—N12D170.4 (7)O14H—O13H—O18H—O17H0.9 (10)
C2D—C7D—C8D—N12D−5.9 (11)O10H—O13H—O18H—O17H−178.9 (6)
C6D—C7D—C8D—O9D−9.8 (10)O1G—Al3—O1I—C2I150.5 (6)
C2D—C7D—C8D—O9D173.9 (6)O1H—Al3—O1I—C2I−114.3 (6)
N12D—C8D—O9D—O10D−0.2 (7)N12I—Al3—O1I—C2I−20.0 (6)
C7D—C8D—O9D—O10D−180.0 (6)N12G—Al3—O1I—C2I62.8 (6)
C8D—O9D—O10D—N11D0.1 (7)Al3—O1I—C2I—C3I−167.1 (5)
C8D—O9D—O10D—O13D−179.1 (6)Al3—O1I—C2I—C7I13.4 (10)
O9D—O10D—N11D—N12D0.0 (7)O1I—C2I—C3I—C4I−179.1 (6)
O13D—O10D—N11D—N12D179.2 (6)C7I—C2I—C3I—C4I0.4 (10)
O9D—C8D—N12D—N11D0.2 (7)C2I—C3I—C4I—C5I−0.4 (10)
C7D—C8D—N12D—N11D180.0 (6)C3I—C4I—C5I—C6I1.0 (11)
O9D—C8D—N12D—Al2−170.4 (4)C4I—C5I—C6I—C7I−1.6 (10)
C7D—C8D—N12D—Al29.5 (10)C5I—C6I—C7I—C2I1.6 (10)
O10D—N11D—N12D—C8D−0.1 (6)C5I—C6I—C7I—C8I177.6 (6)
O10D—N11D—N12D—Al2170.2 (4)O1I—C2I—C7I—C6I178.6 (6)
O1D—Al2—N12D—C8D−3.9 (5)C3I—C2I—C7I—C6I−0.9 (9)
O1F—Al2—N12D—C8D−98.4 (5)O1I—C2I—C7I—C8I2.4 (10)
N12E—Al2—N12D—C8D90.8 (5)C3I—C2I—C7I—C8I−177.1 (6)
N12F—Al2—N12D—C8D174.6 (5)C6I—C7I—C8I—N12I−177.7 (6)
O1D—Al2—N12D—N11D−172.7 (5)C2I—C7I—C8I—N12I−1.6 (10)
O1F—Al2—N12D—N11D92.9 (5)C6I—C7I—C8I—O9I1.9 (10)
N12E—Al2—N12D—N11D−78.0 (5)C2I—C7I—C8I—O9I178.1 (6)
N12F—Al2—N12D—N11D5.8 (5)N12I—C8I—O9I—O10I0.1 (7)
N11D—O10D—O13D—O14D13.4 (10)C7I—C8I—O9I—O10I−179.5 (6)
O9D—O10D—O13D—O14D−167.6 (6)C8I—O9I—O10I—N11I−0.9 (7)
N11D—O10D—O13D—O18D−161.9 (6)C8I—O9I—O10I—O13I179.6 (6)
O9D—O10D—O13D—O18D17.2 (9)O9I—O10I—N11I—N12I1.2 (7)
O18D—O13D—O14D—O15D−0.5 (10)O13I—O10I—N11I—N12I−179.3 (6)
O10D—O13D—O14D—O15D−175.8 (6)O9I—C8I—N12I—N11I0.6 (7)
O13D—O14D—O15D—O16D0.2 (11)C7I—C8I—N12I—N11I−179.7 (6)
O14D—O15D—O16D—O17D−0.5 (11)O9I—C8I—N12I—Al3168.6 (4)
O15D—O16D—O17D—O18D1.2 (11)C7I—C8I—N12I—Al3−11.7 (10)
O16D—O17D—O18D—O13D−1.5 (10)O10I—N11I—N12I—C8I−1.1 (7)
O14D—O13D—O18D—O17D1.2 (10)O10I—N11I—N12I—Al3−169.0 (4)
O10D—O13D—O18D—O17D176.4 (6)O1H—Al3—N12I—C8I112.9 (5)
O1D—Al2—O1E—C2E115.0 (6)O1I—Al3—N12I—C8I17.8 (5)
O1F—Al2—O1E—C2E−150.0 (6)N12H—Al3—N12I—C8I−160.2 (5)
N12E—Al2—O1E—C2E20.7 (6)N12G—Al3—N12I—C8I−76.9 (5)
N12F—Al2—O1E—C2E−62.5 (6)O1H—Al3—N12I—N11I−81.2 (5)
Al2—O1E—C2E—C7E−14.5 (10)O1I—Al3—N12I—N11I−176.3 (5)
Al2—O1E—C2E—C3E163.8 (5)N12H—Al3—N12I—N11I5.6 (5)
O1E—C2E—C3E—C4E−178.0 (6)N12G—Al3—N12I—N11I89.0 (5)
C7E—C2E—C3E—C4E0.3 (10)N11I—O10I—O13I—O18I172.3 (7)
C2E—C3E—C4E—C5E−1.3 (11)O9I—O10I—O13I—O18I−8.3 (10)
C3E—C4E—C5E—C6E1.5 (11)N11I—O10I—O13I—O14I−5.4 (11)
C4E—C5E—C6E—C7E−0.8 (11)O9I—O10I—O13I—O14I174.1 (6)
O1E—C2E—C7E—C6E178.7 (6)O18I—O13I—O14I—O15I−1.6 (10)
C3E—C2E—C7E—C6E0.4 (9)O10I—O13I—O14I—O15I176.1 (6)
O1E—C2E—C7E—C8E1.2 (9)O13I—O14I—O15I—O16I2.1 (10)
C3E—C2E—C7E—C8E−177.1 (6)O14I—O15I—O16I—O17I−0.8 (11)
C5E—C6E—C7E—C2E−0.2 (10)O15I—O16I—O17I—O18I−1.0 (11)
C5E—C6E—C7E—C8E177.2 (6)O14I—O13I—O18I—O17I−0.1 (11)
C2E—C7E—C8E—N12E−6.1 (10)O10I—O13I—O18I—O17I−177.7 (7)
C6E—C7E—C8E—N12E176.4 (6)O16I—O17I—O18I—O13I1.4 (11)
C2E—C7E—C8E—O9E172.5 (5)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1A···O1H0.84 (1)2.49 (9)2.946 (10)115 (7)
O1W—H1B···O1I0.84 (1)2.03 (1)2.866 (10)171 (7)
 

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