# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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data_BrAlC4Et4DIMER

_audit_creation_method           SHELXL-97

_chemical_formula_moiety         'C24 H40 Al2 Br2'
_chemical_formula_sum            'C24 H40 Al2 Br2'
_chemical_formula_weight         542.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0777 0.0751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -1.6199 3.2677 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2/n
_symmetry_space_group_name_Hall  '-P 2yac '
_symmetry_Int_Tables_number      13

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   17.80440(10)
_cell_length_b                   8.43880(10)
_cell_length_c                   17.83500(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.7991(3)
_cell_angle_gamma                90.00
_cell_volume                     2632.21(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_theta_min      1.77
_cell_measurement_theta_max      31.0

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    4.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9068
_exptl_absorpt_correction_T_max  0.9518
_exptl_absorpt_process_details   
;
 MULABS - Empirical Correction for Absorption Anisotropy.
 Blessing, R. H., Acta Cryst., A51, 33-38 (1995).
;


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.85000
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_source         'synchrotron radiation SPring-8 BL38B1'
_diffrn_radiation_monochromator  
;
Fixed exit Si (111) double crystal monochromator
;
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       'Oscillation Photograph'
_diffrn_reflns_number            22610
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         31.00
_reflns_number_total             4671
_reflns_number_gt                4574
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
Yadokari-XG 2011 (Wakita Nemoto et al., 2009)
;
_computing_publication_material  
;
Yadokari-XG 2011 (Wakita,Nemoto et al., 2009)
;

_refine_special_details          
; 
 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 > 2sigma(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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0791P)²+4.7630P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0079(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4671
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1333
_refine_ls_wR_factor_gt          0.1323
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.18840(5) 0.28990(11) -0.22133(5) 0.0259(2) Uani 1 1 d . . .
Br1 Br 0.100639(19) 0.10308(4) -0.19911(2) 0.03512(18) Uani 1 1 d . . .
C1 C 0.20369(18) 0.2448(4) -0.33860(18) 0.0272(6) Uani 1 1 d . . .
C2 C 0.15047(18) 0.3599(4) -0.36767(17) 0.0270(6) Uani 1 1 d . . .
C3 C 0.14671(19) 0.5126(4) -0.32654(19) 0.0285(7) Uani 1 1 d . . .
C4 C 0.16020(18) 0.5074(4) -0.24941(19) 0.0281(7) Uani 1 1 d . . .
C5 C 0.1945(2) 0.0785(4) -0.3739(2) 0.0332(7) Uani 1 1 d . . .
H1 H 0.2199 0.0013 -0.3355 0.040 Uiso 1 1 calc R . .
H2 H 0.1394 0.0518 -0.3856 0.040 Uiso 1 1 calc R . .
C6 C 0.2275(2) 0.0591(5) -0.4467(2) 0.0426(9) Uani 1 1 d . . .
H3 H 0.2058 0.1402 -0.4838 0.064 Uiso 1 1 calc R . .
H4 H 0.2145 -0.0463 -0.4684 0.064 Uiso 1 1 calc R . .
H5 H 0.2832 0.0708 -0.4345 0.064 Uiso 1 1 calc R . .
C7 C 0.08786(19) 0.3315(4) -0.43585(19) 0.0325(7) Uani 1 1 d . . .
H6 H 0.1044 0.2498 -0.4691 0.039 Uiso 1 1 calc R . .
H7 H 0.0775 0.4305 -0.4658 0.039 Uiso 1 1 calc R . .
C8 C 0.0146(2) 0.2764(5) -0.4098(2) 0.0384(8) Uani 1 1 d . . .
H8 H 0.0247 0.1770 -0.3812 0.058 Uiso 1 1 calc R . .
H9 H -0.0259 0.2595 -0.4545 0.058 Uiso 1 1 calc R . .
H10 H -0.0017 0.3575 -0.3769 0.058 Uiso 1 1 calc R . .
C9 C 0.1253(2) 0.6635(4) -0.3724(2) 0.0345(7) Uani 1 1 d . . .
H11 H 0.1358 0.6480 -0.4245 0.041 Uiso 1 1 calc R . .
H12 H 0.1585 0.7508 -0.3483 0.041 Uiso 1 1 calc R . .
C10 C 0.0414(2) 0.7136(5) -0.3787(2) 0.0422(9) Uani 1 1 d . . .
H13 H 0.0081 0.6327 -0.4069 0.063 Uiso 1 1 calc R . .
H14 H 0.0330 0.8150 -0.4057 0.063 Uiso 1 1 calc R . .
H15 H 0.0297 0.7250 -0.3274 0.063 Uiso 1 1 calc R . .
C11 C 0.1608(2) 0.6533(4) -0.2005(2) 0.0358(8) Uani 1 1 d . . .
H16 H 0.1143 0.7163 -0.2198 0.043 Uiso 1 1 calc R . .
H17 H 0.2056 0.7190 -0.2055 0.043 Uiso 1 1 calc R . .
C12 C 0.1636(3) 0.6163(5) -0.1168(2) 0.0451(9) Uani 1 1 d . . .
H18 H 0.1188 0.5532 -0.1112 0.068 Uiso 1 1 calc R . .
H19 H 0.1637 0.7155 -0.0882 0.068 Uiso 1 1 calc R . .
H20 H 0.2103 0.5564 -0.0968 0.068 Uiso 1 1 calc R . .
Al2 Al -0.27746(5) 0.68078(12) -0.18744(5) 0.0282(3) Uani 1 1 d . . .
Br2 Br -0.30048(2) 0.50366(5) -0.09563(2) 0.03978(18) Uani 1 1 d . . .
C13 C -0.16135(19) 0.6318(4) -0.2059(2) 0.0313(7) Uani 1 1 d . . .
C14 C -0.13063(18) 0.7432(4) -0.15269(19) 0.0297(7) Uani 1 1 d . . .
C15 C -0.16934(18) 0.8992(4) -0.14855(17) 0.0257(6) Uani 1 1 d . . .
C16 C -0.2464(2) 0.8979(4) -0.16053(18) 0.0294(7) Uani 1 1 d . . .
C17 C -0.1284(2) 0.4627(4) -0.1983(2) 0.0374(8) Uani 1 1 d . . .
H21 H -0.1131 0.4346 -0.1437 0.045 Uiso 1 1 calc R . .
H22 H -0.1677 0.3862 -0.2225 0.045 Uiso 1 1 calc R . .
C18 C -0.0661(3) 0.4555(5) -0.2332(2) 0.0486(11) Uani 1 1 d . . .
H23 H -0.0814 0.4853 -0.2870 0.073 Uiso 1 1 calc R . .
H24 H -0.0458 0.3473 -0.2296 0.073 Uiso 1 1 calc R . .
H25 H -0.0267 0.5287 -0.2078 0.073 Uiso 1 1 calc R . .
C19 C -0.0627(2) 0.7107(5) -0.0893(2) 0.0377(8) Uani 1 1 d . . .
H26 H -0.0304 0.8068 -0.0802 0.045 Uiso 1 1 calc R . .
H27 H -0.0315 0.6243 -0.1052 0.045 Uiso 1 1 calc R . .
C20 C -0.0886(2) 0.6638(5) -0.0157(2) 0.0439(9) Uani 1 1 d . . .
H28 H -0.1233 0.7448 -0.0025 0.066 Uiso 1 1 calc R . .
H29 H -0.0439 0.6548 0.0255 0.066 Uiso 1 1 calc R . .
H30 H -0.1151 0.5617 -0.0229 0.066 Uiso 1 1 calc R . .
C21 C -0.1207(2) 1.0474(5) -0.1301(2) 0.0373(8) Uani 1 1 d . . .
H31 H -0.1457 1.1357 -0.1619 0.045 Uiso 1 1 calc R . .
H32 H -0.0704 1.0287 -0.1446 0.045 Uiso 1 1 calc R . .
C22 C -0.1075(3) 1.0981(5) -0.0465(2) 0.0435(9) Uani 1 1 d . . .
H33 H -0.1569 1.1116 -0.0306 0.065 Uiso 1 1 calc R . .
H34 H -0.0795 1.1986 -0.0404 0.065 Uiso 1 1 calc R . .
H35 H -0.0777 1.0167 -0.0149 0.065 Uiso 1 1 calc R . .
C23 C -0.2941(2) 1.0452(4) -0.1596(2) 0.0361(8) Uani 1 1 d . . .
H36 H -0.2892 1.1119 -0.2041 0.043 Uiso 1 1 calc R . .
H37 H -0.2741 1.1066 -0.1129 0.043 Uiso 1 1 calc R . .
C24 C -0.3783(2) 1.0093(5) -0.1620(2) 0.0418(9) Uani 1 1 d . . .
H38 H -0.3988 0.9501 -0.2087 0.063 Uiso 1 1 calc R . .
H39 H -0.4066 1.1088 -0.1616 0.063 Uiso 1 1 calc R . .
H40 H -0.3838 0.9458 -0.1174 0.063 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 C4 1.944(3) . ?
Al1 C1 2.052(3) 2_554 ?
Al1 C1 2.192(3) . ?
Al1 Br1 2.3056(10) . ?
Al1 Al1 2.5881(18) 2_554 ?
C1 C2 1.388(5) . ?
C1 C5 1.535(4) . ?
C1 Al1 2.052(3) 2_554 ?
C2 C3 1.490(5) . ?
C2 C7 1.507(4) . ?
C3 C4 1.352(5) . ?
C3 C9 1.523(5) . ?
C4 C11 1.508(5) . ?
C5 C6 1.531(5) . ?
C5 H1 0.9900 . ?
C5 H2 0.9900 . ?
C6 H3 0.9800 . ?
C6 H4 0.9800 . ?
C6 H5 0.9800 . ?
C7 C8 1.537(5) . ?
C7 H6 0.9900 . ?
C7 H7 0.9900 . ?
C8 H8 0.9800 . ?
C8 H9 0.9800 . ?
C8 H10 0.9800 . ?
C9 C10 1.535(5) . ?
C9 H11 0.9900 . ?
C9 H12 0.9900 . ?
C10 H13 0.9800 . ?
C10 H14 0.9800 . ?
C10 H15 0.9800 . ?
C11 C12 1.517(5) . ?
C11 H16 0.9900 . ?
C11 H17 0.9900 . ?
C12 H18 0.9800 . ?
C12 H19 0.9800 . ?
C12 H20 0.9800 . ?
Al2 C16 1.948(3) . ?
Al2 C13 2.049(4) 2_454 ?
Al2 C13 2.193(3) . ?
Al2 Br2 2.3096(10) . ?
Al2 Al2 2.5988(19) 2_454 ?
C13 C14 1.375(5) . ?
C13 C17 1.539(5) . ?
C13 Al2 2.049(4) 2_454 ?
C14 C15 1.494(5) . ?
C14 C19 1.517(5) . ?
C15 C16 1.348(5) . ?
C15 C21 1.521(5) . ?
C16 C23 1.508(5) . ?
C17 C18 1.371(6) . ?
C17 H21 0.9900 . ?
C17 H22 0.9900 . ?
C18 H23 0.9800 . ?
C18 H24 0.9800 . ?
C18 H25 0.9800 . ?
C19 C20 1.522(6) . ?
C19 H26 0.9900 . ?
C19 H27 0.9900 . ?
C20 H28 0.9800 . ?
C20 H29 0.9800 . ?
C20 H30 0.9800 . ?
C21 C22 1.527(5) . ?
C21 H31 0.9900 . ?
C21 H32 0.9900 . ?
C22 H33 0.9800 . ?
C22 H34 0.9800 . ?
C22 H35 0.9800 . ?
C23 C24 1.522(5) . ?
C23 H36 0.9900 . ?
C23 H37 0.9900 . ?
C24 H38 0.9800 . ?
C24 H39 0.9800 . ?
C24 H40 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Al1 C1 118.74(14) . 2_554 ?
C4 Al1 C1 89.43(14) . . ?
C1 Al1 C1 101.15(12) 2_554 . ?
C4 Al1 Br1 122.64(11) . . ?
C1 Al1 Br1 112.48(10) 2_554 . ?
C1 Al1 Br1 104.75(9) . . ?
C4 Al1 Al1 95.47(10) . 2_554 ?
C1 Al1 Al1 54.93(9) 2_554 2_554 ?
C1 Al1 Al1 49.99(9) . 2_554 ?
Br1 Al1 Al1 136.03(3) . 2_554 ?
C2 C1 C5 118.3(3) . . ?
C2 C1 Al1 124.9(2) . 2_554 ?
C5 C1 Al1 113.6(2) . 2_554 ?
C2 C1 Al1 92.1(2) . . ?
C5 C1 Al1 121.8(2) . . ?
Al1 C1 Al1 75.07(11) 2_554 . ?
C1 C2 C3 120.8(3) . . ?
C1 C2 C7 122.7(3) . . ?
C3 C2 C7 116.1(3) . . ?
C4 C3 C2 117.2(3) . . ?
C4 C3 C9 123.5(3) . . ?
C2 C3 C9 119.3(3) . . ?
C3 C4 C11 122.9(3) . . ?
C3 C4 Al1 106.3(2) . . ?
C11 C4 Al1 130.4(3) . . ?
C6 C5 C1 114.7(3) . . ?
C6 C5 H1 108.6 . . ?
C1 C5 H1 108.6 . . ?
C6 C5 H2 108.6 . . ?
C1 C5 H2 108.6 . . ?
H1 C5 H2 107.6 . . ?
C5 C6 H3 109.5 . . ?
C5 C6 H4 109.5 . . ?
H3 C6 H4 109.5 . . ?
C5 C6 H5 109.5 . . ?
H3 C6 H5 109.5 . . ?
H4 C6 H5 109.5 . . ?
C2 C7 C8 110.2(3) . . ?
C2 C7 H6 109.6 . . ?
C8 C7 H6 109.6 . . ?
C2 C7 H7 109.6 . . ?
C8 C7 H7 109.6 . . ?
H6 C7 H7 108.1 . . ?
C7 C8 H8 109.5 . . ?
C7 C8 H9 109.5 . . ?
H8 C8 H9 109.5 . . ?
C7 C8 H10 109.5 . . ?
H8 C8 H10 109.5 . . ?
H9 C8 H10 109.5 . . ?
C3 C9 C10 114.3(3) . . ?
C3 C9 H11 108.7 . . ?
C10 C9 H11 108.7 . . ?
C3 C9 H12 108.7 . . ?
C10 C9 H12 108.7 . . ?
H11 C9 H12 107.6 . . ?
C9 C10 H13 109.5 . . ?
C9 C10 H14 109.5 . . ?
H13 C10 H14 109.5 . . ?
C9 C10 H15 109.5 . . ?
H13 C10 H15 109.5 . . ?
H14 C10 H15 109.5 . . ?
C4 C11 C12 113.4(3) . . ?
C4 C11 H16 108.9 . . ?
C12 C11 H16 108.9 . . ?
C4 C11 H17 108.9 . . ?
C12 C11 H17 108.9 . . ?
H16 C11 H17 107.7 . . ?
C11 C12 H18 109.5 . . ?
C11 C12 H19 109.5 . . ?
H18 C12 H19 109.5 . . ?
C11 C12 H20 109.5 . . ?
H18 C12 H20 109.5 . . ?
H19 C12 H20 109.5 . . ?
C16 Al2 C13 119.71(14) . 2_454 ?
C16 Al2 C13 88.97(14) . . ?
C13 Al2 C13 100.05(13) 2_454 . ?
C16 Al2 Br2 120.93(11) . . ?
C13 Al2 Br2 113.16(10) 2_454 . ?
C13 Al2 Br2 106.39(10) . . ?
C16 Al2 Al2 94.38(10) . 2_454 ?
C13 Al2 Al2 54.77(10) 2_454 2_454 ?
C13 Al2 Al2 49.74(10) . 2_454 ?
Br2 Al2 Al2 138.94(3) . 2_454 ?
C14 C13 C17 118.5(3) . . ?
C14 C13 Al2 125.2(3) . 2_454 ?
C17 C13 Al2 113.4(2) . 2_454 ?
C14 C13 Al2 91.8(2) . . ?
C17 C13 Al2 121.0(2) . . ?
Al2 C13 Al2 75.48(12) 2_454 . ?
C13 C14 C15 120.6(3) . . ?
C13 C14 C19 123.3(3) . . ?
C15 C14 C19 115.7(3) . . ?
C16 C15 C14 116.7(3) . . ?
C16 C15 C21 124.2(3) . . ?
C14 C15 C21 119.1(3) . . ?
C15 C16 C23 123.4(3) . . ?
C15 C16 Al2 106.3(2) . . ?
C23 C16 Al2 130.0(3) . . ?
C18 C17 C13 109.2(3) . . ?
C18 C17 H21 109.8 . . ?
C13 C17 H21 109.8 . . ?
C18 C17 H22 109.8 . . ?
C13 C17 H22 109.8 . . ?
H21 C17 H22 108.3 . . ?
C17 C18 H23 109.5 . . ?
C17 C18 H24 109.5 . . ?
H23 C18 H24 109.5 . . ?
C17 C18 H25 109.5 . . ?
H23 C18 H25 109.5 . . ?
H24 C18 H25 109.5 . . ?
C14 C19 C20 111.2(3) . . ?
C14 C19 H26 109.4 . . ?
C20 C19 H26 109.4 . . ?
C14 C19 H27 109.4 . . ?
C20 C19 H27 109.4 . . ?
H26 C19 H27 108.0 . . ?
C19 C20 H28 109.5 . . ?
C19 C20 H29 109.5 . . ?
H28 C20 H29 109.5 . . ?
C19 C20 H30 109.5 . . ?
H28 C20 H30 109.5 . . ?
H29 C20 H30 109.5 . . ?
C15 C21 C22 114.7(3) . . ?
C15 C21 H31 108.6 . . ?
C22 C21 H31 108.6 . . ?
C15 C21 H32 108.6 . . ?
C22 C21 H32 108.6 . . ?
H31 C21 H32 107.6 . . ?
C21 C22 H33 109.5 . . ?
C21 C22 H34 109.5 . . ?
H33 C22 H34 109.5 . . ?
C21 C22 H35 109.5 . . ?
H33 C22 H35 109.5 . . ?
H34 C22 H35 109.5 . . ?
C16 C23 C24 112.9(3) . . ?
C16 C23 H36 109.0 . . ?
C24 C23 H36 109.0 . . ?
C16 C23 H37 109.0 . . ?
C24 C23 H37 109.0 . . ?
H36 C23 H37 107.8 . . ?
C23 C24 H38 109.5 . . ?
C23 C24 H39 109.5 . . ?
H38 C24 H39 109.5 . . ?
C23 C24 H40 109.5 . . ?
H38 C24 H40 109.5 . . ?
H39 C24 H40 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 Al1 C1 C2 -28.0(2) . . . . ?
C1 Al1 C1 C2 -147.24(18) 2_554 . . . ?
Br1 Al1 C1 C2 95.70(19) . . . . ?
Al1 Al1 C1 C2 -125.6(2) 2_554 . . . ?
C4 Al1 C1 C5 -153.6(3) . . . . ?
C1 Al1 C1 C5 87.2(3) 2_554 . . . ?
Br1 Al1 C1 C5 -29.9(3) . . . . ?
Al1 Al1 C1 C5 108.8(3) 2_554 . . . ?
C4 Al1 C1 Al1 97.63(12) . . . 2_554 ?
C1 Al1 C1 Al1 -21.59(19) 2_554 . . 2_554 ?
Br1 Al1 C1 Al1 -138.65(6) . . . 2_554 ?
C5 C1 C2 C3 167.7(3) . . . . ?
Al1 C1 C2 C3 -33.8(4) 2_554 . . . ?
Al1 C1 C2 C3 39.4(3) . . . . ?
C5 C1 C2 C7 -4.6(5) . . . . ?
Al1 C1 C2 C7 153.9(2) 2_554 . . . ?
Al1 C1 C2 C7 -132.9(3) . . . . ?
C1 C2 C3 C4 -36.4(4) . . . . ?
C7 C2 C3 C4 136.4(3) . . . . ?
C1 C2 C3 C9 145.9(3) . . . . ?
C7 C2 C3 C9 -41.3(4) . . . . ?
C2 C3 C4 C11 178.0(3) . . . . ?
C9 C3 C4 C11 -4.4(5) . . . . ?
C2 C3 C4 Al1 4.4(4) . . . . ?
C9 C3 C4 Al1 -178.0(3) . . . . ?
C1 Al1 C4 C3 116.2(2) 2_554 . . . ?
C1 Al1 C4 C3 13.8(2) . . . . ?
Br1 Al1 C4 C3 -93.5(2) . . . . ?
Al1 Al1 C4 C3 63.5(2) 2_554 . . . ?
C1 Al1 C4 C11 -56.7(4) 2_554 . . . ?
C1 Al1 C4 C11 -159.2(3) . . . . ?
Br1 Al1 C4 C11 93.6(3) . . . . ?
Al1 Al1 C4 C11 -109.5(3) 2_554 . . . ?
C2 C1 C5 C6 83.0(4) . . . . ?
Al1 C1 C5 C6 -77.8(3) 2_554 . . . ?
Al1 C1 C5 C6 -164.4(3) . . . . ?
C1 C2 C7 C8 93.4(4) . . . . ?
C3 C2 C7 C8 -79.2(4) . . . . ?
C4 C3 C9 C10 -77.9(4) . . . . ?
C2 C3 C9 C10 99.7(4) . . . . ?
C3 C4 C11 C12 170.2(3) . . . . ?
Al1 C4 C11 C12 -17.9(5) . . . . ?
C16 Al2 C13 C14 29.4(2) . . . . ?
C13 Al2 C13 C14 149.40(19) 2_454 . . . ?
Br2 Al2 C13 C14 -92.7(2) . . . . ?
Al2 Al2 C13 C14 126.0(3) 2_454 . . . ?
C16 Al2 C13 C17 154.5(3) . . . . ?
C13 Al2 C13 C17 -85.4(3) 2_454 . . . ?
Br2 Al2 C13 C17 32.5(3) . . . . ?
Al2 Al2 C13 C17 -108.8(3) 2_454 . . . ?
C16 Al2 C13 Al2 -96.62(12) . . . 2_454 ?
C13 Al2 C13 Al2 23.40(19) 2_454 . . 2_454 ?
Br2 Al2 C13 Al2 141.34(7) . . . 2_454 ?
C17 C13 C14 C15 -168.5(3) . . . . ?
Al2 C13 C14 C15 32.1(4) 2_454 . . . ?
Al2 C13 C14 C15 -41.3(3) . . . . ?
C17 C13 C14 C19 3.7(5) . . . . ?
Al2 C13 C14 C19 -155.7(3) 2_454 . . . ?
Al2 C13 C14 C19 130.9(3) . . . . ?
C13 C14 C15 C16 38.0(4) . . . . ?
C19 C14 C15 C16 -134.7(3) . . . . ?
C13 C14 C15 C21 -143.0(3) . . . . ?
C19 C14 C15 C21 44.2(4) . . . . ?
C14 C15 C16 C23 -179.0(3) . . . . ?
C21 C15 C16 C23 2.1(5) . . . . ?
C14 C15 C16 Al2 -4.4(3) . . . . ?
C21 C15 C16 Al2 176.7(3) . . . . ?
C13 Al2 C16 C15 -115.4(2) 2_454 . . . ?
C13 Al2 C16 C15 -14.4(2) . . . . ?
Br2 Al2 C16 C15 94.1(2) . . . . ?
Al2 Al2 C16 C15 -63.9(2) 2_454 . . . ?
C13 Al2 C16 C23 58.7(4) 2_454 . . . ?
C13 Al2 C16 C23 159.7(3) . . . . ?
Br2 Al2 C16 C23 -91.8(3) . . . . ?
Al2 Al2 C16 C23 110.2(3) 2_454 . . . ?
C14 C13 C17 C18 -85.6(4) . . . . ?
Al2 C13 C17 C18 76.1(3) 2_454 . . . ?
Al2 C13 C17 C18 162.8(3) . . . . ?
C13 C14 C19 C20 -95.4(4) . . . . ?
C15 C14 C19 C20 77.1(4) . . . . ?
C16 C15 C21 C22 81.4(4) . . . . ?
C14 C15 C21 C22 -97.5(4) . . . . ?
C15 C16 C23 C24 -170.8(3) . . . . ?
Al2 C16 C23 C24 16.0(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.951
_diffrn_reflns_theta_full        31.00
_diffrn_measured_fraction_theta_full 0.951
_refine_diff_density_max         1.838
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.090

# start Validation Reply Form
_vrf_PLAT029_ALERT_3_B           
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.951 Note 
RESPONSE: 
There should be a missing cusp of data due to data collection
by rotation around the spindle axis only.
The diffaction data were measured at the BL38B1 of the SPring-8 synchrotron
by using a homemade goniometer, which allows crystal rotation around only one axis.
In order to observe as many diffraction spots as possible,
diffraction data of several single crystals were measured and merged
by using the HKL2000 program package.
However, the completeness value could not be improved anymore,
probably because of the very small and highly air- and moisture-sensitve
crystals. 
;
# end Validation Reply Form



_database_code_depnum_ccdc_archive 'CCDC 974827'
