# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013


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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 
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data_om944s
_database_code_depnum_ccdc_archive 'CCDC 912123'
#TrackingRef 'ChemComm.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H31 Al'
_chemical_formula_weight         298.43
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
_cell_length_a                   12.8080(3)
_cell_length_b                   15.2538(3)
_cell_length_c                   19.2266(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3756.31(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3704
_cell_measurement_theta_min      3.447
_cell_measurement_theta_max      73.911
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_process_details   multi-scan
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       \w-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8666
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         5.06
_diffrn_reflns_theta_max         74.07
_reflns_number_total             3706
_reflns_number_gt                3168
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'CrysAlis Pro Version 1.171.36.20'
_computing_cell_refinement       'CrysAlis Pro Version 1.171.36.20'
_computing_data_reduction        'CrysAlis Pro Version 1.171.36.20'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.1216P)^2^+0.1998P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3706
_refine_ls_number_parameters     204
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1704
_refine_ls_wR_factor_gt          0.1589
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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 0.31402(4) 0.33360(3) 0.61518(2) 0.0413(2) Uani 1 1 d . . .
C1 C 0.45375(13) 0.27564(11) 0.66218(9) 0.0469(4) Uani 1 1 d . . .
C2 C 0.51002(13) 0.35367(12) 0.64852(9) 0.0489(4) Uani 1 1 d . . .
C3 C 0.47251(14) 0.42007(11) 0.69245(9) 0.0498(4) Uani 1 1 d . . .
C4 C 0.39128(14) 0.38569(12) 0.73311(8) 0.0505(4) Uani 1 1 d . . .
C5 C 0.37713(13) 0.29586(12) 0.71564(8) 0.0475(4) Uani 1 1 d . . .
C6 C 0.48954(15) 0.18482(12) 0.64197(10) 0.0548(4) Uani 1 1 d . . .
H6A H 0.4346 0.1423 0.6530 0.082 Uiso 1 1 calc R . .
H6B H 0.5531 0.1700 0.6678 0.082 Uiso 1 1 calc R . .
H6C H 0.5041 0.1832 0.5919 0.082 Uiso 1 1 calc R . .
C7 C 0.58972(16) 0.36501(15) 0.59218(12) 0.0633(5) Uani 1 1 d . . .
H7A H 0.6021 0.3086 0.5693 0.095 Uiso 1 1 calc R . .
H7B H 0.6551 0.3865 0.6124 0.095 Uiso 1 1 calc R . .
H7C H 0.5640 0.4074 0.5579 0.095 Uiso 1 1 calc R . .
C8 C 0.50608(17) 0.51438(12) 0.68872(13) 0.0641(5) Uani 1 1 d . . .
H8A H 0.5825 0.5175 0.6878 0.096 Uiso 1 1 calc R . .
H8B H 0.4798 0.5459 0.7295 0.096 Uiso 1 1 calc R . .
H8C H 0.4778 0.5412 0.6464 0.096 Uiso 1 1 calc R . .
C9 C 0.32443(19) 0.43648(16) 0.78337(11) 0.0674(5) Uani 1 1 d . . .
H9A H 0.3499 0.4271 0.8309 0.101 Uiso 1 1 calc R . .
H9B H 0.2520 0.4164 0.7799 0.101 Uiso 1 1 calc R . .
H9C H 0.3279 0.4991 0.7721 0.101 Uiso 1 1 calc R . .
C10 C 0.31877(16) 0.22901(14) 0.75835(10) 0.0565(4) Uani 1 1 d . . .
H10A H 0.2577 0.2567 0.7798 0.085 Uiso 1 1 calc R . .
H10B H 0.3648 0.2060 0.7948 0.085 Uiso 1 1 calc R . .
H10C H 0.2959 0.1809 0.7282 0.085 Uiso 1 1 calc R . .
C11 C 0.22643(13) 0.22869(11) 0.56852(9) 0.0454(4) Uani 1 1 d . . .
C12 C 0.14832(13) 0.28267(11) 0.60143(9) 0.0451(4) Uani 1 1 d . . .
C13 C 0.13509(13) 0.35830(11) 0.55989(9) 0.0483(4) Uani 1 1 d . . .
C14 C 0.20333(15) 0.35368(12) 0.50302(9) 0.0507(4) Uani 1 1 d . . .
C15 C 0.26171(14) 0.27555(12) 0.50828(9) 0.0510(4) Uani 1 1 d . . .
C20 C 0.34382(18) 0.24416(18) 0.45832(11) 0.0677(6) Uani 1 1 d . . .
H20A H 0.3775 0.2947 0.4363 0.102 Uiso 1 1 calc R . .
H20B H 0.3113 0.2075 0.4225 0.102 Uiso 1 1 calc R . .
H20C H 0.3962 0.2098 0.4836 0.102 Uiso 1 1 calc R . .
C16 C 0.24153(16) 0.13241(12) 0.58128(11) 0.0559(4) Uani 1 1 d . . .
H16A H 0.3085 0.1138 0.5615 0.084 Uiso 1 1 calc R . .
H16B H 0.1847 0.0996 0.5592 0.084 Uiso 1 1 calc R . .
H16C H 0.2412 0.1210 0.6314 0.084 Uiso 1 1 calc R . .
C17 C 0.08186(15) 0.25702(13) 0.66245(10) 0.0547(4) Uani 1 1 d . . .
H17A H 0.1173 0.2111 0.6892 0.082 Uiso 1 1 calc R . .
H17B H 0.0145 0.2350 0.6458 0.082 Uiso 1 1 calc R . .
H17C H 0.0704 0.3083 0.6922 0.082 Uiso 1 1 calc R . .
C18 C 0.06474(16) 0.43333(12) 0.57890(13) 0.0632(5) Uani 1 1 d . . .
H18A H -0.0079 0.4131 0.5798 0.095 Uiso 1 1 calc R . .
H18B H 0.0722 0.4802 0.5444 0.095 Uiso 1 1 calc R . .
H18C H 0.0840 0.4556 0.6249 0.095 Uiso 1 1 calc R . .
C19 C 0.22057(19) 0.42574(15) 0.45078(11) 0.0652(5) Uani 1 1 d . . .
H19A H 0.1550 0.4574 0.4432 0.098 Uiso 1 1 calc R . .
H19B H 0.2444 0.4003 0.4067 0.098 Uiso 1 1 calc R . .
H19C H 0.2736 0.4664 0.4684 0.098 Uiso 1 1 calc R . .
H1 H 0.323(2) 0.4236(17) 0.6008(13) 0.064(7) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Al1 0.0431(3) 0.0388(3) 0.0419(3) -0.00067(16) 0.00082(16) -0.00052(16)
C1 0.0447(8) 0.0478(8) 0.0480(8) -0.0029(6) -0.0046(6) 0.0007(6)
C2 0.0414(8) 0.0496(9) 0.0556(9) -0.0021(7) -0.0054(7) 0.0013(6)
C3 0.0495(8) 0.0468(8) 0.0531(9) -0.0022(7) -0.0115(7) 0.0026(6)
C4 0.0546(9) 0.0541(9) 0.0429(8) -0.0052(6) -0.0084(6) 0.0067(7)
C5 0.0475(8) 0.0528(9) 0.0423(8) -0.0004(6) -0.0046(6) 0.0012(7)
C6 0.0541(9) 0.0482(9) 0.0620(10) -0.0032(8) -0.0045(8) 0.0049(7)
C7 0.0486(9) 0.0676(11) 0.0736(12) -0.0013(10) 0.0077(9) -0.0038(8)
C8 0.0674(11) 0.0460(9) 0.0789(13) -0.0037(9) -0.0150(10) 0.0007(8)
C9 0.0791(14) 0.0718(13) 0.0511(10) -0.0134(9) -0.0009(9) 0.0144(10)
C10 0.0588(10) 0.0655(11) 0.0450(9) 0.0044(8) -0.0044(7) -0.0078(8)
C11 0.0465(8) 0.0464(8) 0.0433(7) -0.0051(6) -0.0051(6) 0.0006(6)
C12 0.0434(8) 0.0433(8) 0.0486(8) 0.0003(6) -0.0013(6) -0.0019(6)
C13 0.0432(8) 0.0461(8) 0.0554(9) 0.0035(7) -0.0072(7) -0.0036(6)
C14 0.0538(9) 0.0528(9) 0.0454(8) 0.0040(7) -0.0095(7) -0.0094(7)
C15 0.0523(9) 0.0574(9) 0.0432(8) -0.0073(7) -0.0031(7) -0.0069(7)
C20 0.0662(12) 0.0877(15) 0.0493(10) -0.0174(10) 0.0082(9) -0.0064(10)
C16 0.0638(10) 0.0445(8) 0.0594(10) -0.0064(7) -0.0112(8) 0.0034(7)
C17 0.0502(9) 0.0601(10) 0.0539(9) 0.0013(8) 0.0054(7) -0.0055(8)
C18 0.0536(10) 0.0480(9) 0.0880(14) 0.0056(9) -0.0056(9) 0.0041(7)
C19 0.0774(13) 0.0655(11) 0.0528(10) 0.0114(9) -0.0094(9) -0.0192(10)
_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 C11 2.1504(16) . ?
Al1 C5 2.1715(17) . ?
Al1 C1 2.1911(17) . ?
Al1 C12 2.2753(17) . ?
Al1 C15 2.3361(17) . ?
Al1 H1 1.41(3) . ?
C1 C2 1.416(2) . ?
C1 C5 1.454(2) . ?
C1 C6 1.510(2) . ?
C2 C3 1.404(3) . ?
C2 C7 1.498(3) . ?
C3 C4 1.403(3) . ?
C3 C8 1.503(3) . ?
C4 C5 1.422(2) . ?
C4 C9 1.506(3) . ?
C5 C10 1.508(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C15 1.434(2) . ?
C11 C12 1.442(2) . ?
C11 C16 1.501(2) . ?
C12 C13 1.413(2) . ?
C12 C17 1.501(2) . ?
C13 C14 1.402(3) . ?
C13 C18 1.502(3) . ?
C14 C15 1.410(3) . ?
C14 C19 1.505(3) . ?
C15 C20 1.503(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 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
C11 Al1 C5 111.59(7) . . ?
C11 Al1 C1 107.33(6) . . ?
C5 Al1 C1 38.94(6) . . ?
C11 Al1 C12 37.90(6) . . ?
C5 Al1 C12 111.10(7) . . ?
C1 Al1 C12 132.22(6) . . ?
C11 Al1 C15 36.99(6) . . ?
C5 Al1 C15 142.08(7) . . ?
C1 Al1 C15 116.37(7) . . ?
C12 Al1 C15 60.06(6) . . ?
C11 Al1 H1 133.6(10) . . ?
C5 Al1 H1 113.7(10) . . ?
C1 Al1 H1 113.9(10) . . ?
C12 Al1 H1 112.9(10) . . ?
C15 Al1 H1 102.8(10) . . ?
C2 C1 C5 107.23(15) . . ?
C2 C1 C6 124.68(16) . . ?
C5 C1 C6 125.54(16) . . ?
C2 C1 Al1 90.01(11) . . ?
C5 C1 Al1 69.80(9) . . ?
C6 C1 Al1 120.79(12) . . ?
C3 C2 C1 108.71(16) . . ?
C3 C2 C7 125.79(18) . . ?
C1 C2 C7 125.30(17) . . ?
C4 C3 C2 108.62(16) . . ?
C4 C3 C8 126.61(18) . . ?
C2 C3 C8 124.33(18) . . ?
C3 C4 C5 108.84(15) . . ?
C3 C4 C9 125.94(18) . . ?
C5 C4 C9 125.08(18) . . ?
C4 C5 C1 106.57(15) . . ?
C4 C5 C10 125.88(16) . . ?
C1 C5 C10 125.18(16) . . ?
C4 C5 Al1 90.12(11) . . ?
C1 C5 Al1 71.26(9) . . ?
C10 C5 Al1 118.64(12) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 106.75(15) . . ?
C15 C11 C16 125.38(16) . . ?
C12 C11 C16 125.19(16) . . ?
C15 C11 Al1 78.56(10) . . ?
C12 C11 Al1 75.75(9) . . ?
C16 C11 Al1 126.34(12) . . ?
C13 C12 C11 107.54(15) . . ?
C13 C12 C17 125.90(16) . . ?
C11 C12 C17 125.97(15) . . ?
C13 C12 Al1 84.19(10) . . ?
C11 C12 Al1 66.35(9) . . ?
C17 C12 Al1 121.80(12) . . ?
C14 C13 C12 108.97(16) . . ?
C14 C13 C18 127.04(17) . . ?
C12 C13 C18 123.81(17) . . ?
C13 C14 C15 108.49(16) . . ?
C13 C14 C19 125.12(19) . . ?
C15 C14 C19 125.95(19) . . ?
C14 C15 C11 108.18(16) . . ?
C14 C15 C20 126.47(18) . . ?
C11 C15 C20 125.30(18) . . ?
C14 C15 Al1 83.96(10) . . ?
C11 C15 Al1 64.45(9) . . ?
C20 C15 Al1 118.84(13) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
C11 Al1 C1 C2 148.47(11) . . . . ?
C5 Al1 C1 C2 -108.40(14) . . . . ?
C12 Al1 C1 C2 -177.95(10) . . . . ?
C15 Al1 C1 C2 109.66(11) . . . . ?
C11 Al1 C1 C5 -103.13(10) . . . . ?
C12 Al1 C1 C5 -69.55(13) . . . . ?
C15 Al1 C1 C5 -141.94(10) . . . . ?
C11 Al1 C1 C6 16.99(16) . . . . ?
C5 Al1 C1 C6 120.12(19) . . . . ?
C12 Al1 C1 C6 50.57(18) . . . . ?
C15 Al1 C1 C6 -21.83(17) . . . . ?
C5 C1 C2 C3 1.28(19) . . . . ?
C6 C1 C2 C3 -161.40(16) . . . . ?
Al1 C1 C2 C3 70.09(13) . . . . ?
C5 C1 C2 C7 -173.84(17) . . . . ?
C6 C1 C2 C7 23.5(3) . . . . ?
Al1 C1 C2 C7 -105.03(18) . . . . ?
C1 C2 C3 C4 -1.19(19) . . . . ?
C7 C2 C3 C4 173.89(17) . . . . ?
C1 C2 C3 C8 -174.07(16) . . . . ?
C7 C2 C3 C8 1.0(3) . . . . ?
C2 C3 C4 C5 0.63(19) . . . . ?
C8 C3 C4 C5 173.30(17) . . . . ?
C2 C3 C4 C9 -175.33(17) . . . . ?
C8 C3 C4 C9 -2.7(3) . . . . ?
C3 C4 C5 C1 0.16(18) . . . . ?
C9 C4 C5 C1 176.17(17) . . . . ?
C3 C4 C5 C10 163.34(16) . . . . ?
C9 C4 C5 C10 -20.7(3) . . . . ?
C3 C4 C5 Al1 -70.29(13) . . . . ?
C9 C4 C5 Al1 105.71(17) . . . . ?
C2 C1 C5 C4 -0.88(18) . . . . ?
C6 C1 C5 C4 161.61(16) . . . . ?
Al1 C1 C5 C4 -84.34(12) . . . . ?
C2 C1 C5 C10 -164.21(16) . . . . ?
C6 C1 C5 C10 -1.7(3) . . . . ?
Al1 C1 C5 C10 112.33(16) . . . . ?
C2 C1 C5 Al1 83.46(12) . . . . ?
C6 C1 C5 Al1 -114.05(16) . . . . ?
C11 Al1 C5 C4 -161.37(10) . . . . ?
C1 Al1 C5 C4 107.49(14) . . . . ?
C12 Al1 C5 C4 -120.56(11) . . . . ?
C15 Al1 C5 C4 171.47(11) . . . . ?
C11 Al1 C5 C1 91.14(11) . . . . ?
C12 Al1 C5 C1 131.95(10) . . . . ?
C15 Al1 C5 C1 63.98(14) . . . . ?
C11 Al1 C5 C10 -29.39(16) . . . . ?
C1 Al1 C5 C10 -120.53(18) . . . . ?
C12 Al1 C5 C10 11.42(16) . . . . ?
C15 Al1 C5 C10 -56.55(19) . . . . ?
C5 Al1 C11 C15 -152.21(10) . . . . ?
C1 Al1 C11 C15 -111.04(11) . . . . ?
C12 Al1 C11 C15 110.78(14) . . . . ?
C5 Al1 C11 C12 97.01(10) . . . . ?
C1 Al1 C11 C12 138.17(10) . . . . ?
C15 Al1 C11 C12 -110.78(14) . . . . ?
C5 Al1 C11 C16 -26.44(18) . . . . ?
C1 Al1 C11 C16 14.72(17) . . . . ?
C12 Al1 C11 C16 -123.5(2) . . . . ?
C15 Al1 C11 C16 125.8(2) . . . . ?
C15 C11 C12 C13 2.14(18) . . . . ?
C16 C11 C12 C13 -160.05(16) . . . . ?
Al1 C11 C12 C13 75.27(12) . . . . ?
C15 C11 C12 C17 173.72(16) . . . . ?
C16 C11 C12 C17 11.5(3) . . . . ?
Al1 C11 C12 C17 -113.15(17) . . . . ?
C15 C11 C12 Al1 -73.13(11) . . . . ?
C16 C11 C12 Al1 124.68(17) . . . . ?
C11 Al1 C12 C13 -112.04(14) . . . . ?
C5 Al1 C12 C13 149.55(11) . . . . ?
C1 Al1 C12 C13 -171.32(10) . . . . ?
C15 Al1 C12 C13 -71.56(11) . . . . ?
C5 Al1 C12 C11 -98.41(10) . . . . ?
C1 Al1 C12 C11 -59.28(13) . . . . ?
C15 Al1 C12 C11 40.48(10) . . . . ?
C11 Al1 C12 C17 118.88(17) . . . . ?
C5 Al1 C12 C17 20.47(15) . . . . ?
C1 Al1 C12 C17 59.61(17) . . . . ?
C15 Al1 C12 C17 159.36(16) . . . . ?
C11 C12 C13 C14 -0.88(19) . . . . ?
C17 C12 C13 C14 -172.47(16) . . . . ?
Al1 C12 C13 C14 62.05(13) . . . . ?
C11 C12 C13 C18 -176.27(16) . . . . ?
C17 C12 C13 C18 12.1(3) . . . . ?
Al1 C12 C13 C18 -113.33(16) . . . . ?
C12 C13 C14 C15 -0.8(2) . . . . ?
C18 C13 C14 C15 174.44(17) . . . . ?
C12 C13 C14 C19 -173.50(17) . . . . ?
C18 C13 C14 C19 1.7(3) . . . . ?
C13 C14 C15 C11 2.11(19) . . . . ?
C19 C14 C15 C11 174.78(16) . . . . ?
C13 C14 C15 C20 179.86(17) . . . . ?
C19 C14 C15 C20 -7.5(3) . . . . ?
C13 C14 C15 Al1 -58.47(13) . . . . ?
C19 C14 C15 Al1 114.20(17) . . . . ?
C12 C11 C15 C14 -2.61(18) . . . . ?
C16 C11 C15 C14 159.53(16) . . . . ?
Al1 C11 C15 C14 -73.75(12) . . . . ?
C12 C11 C15 C20 179.61(17) . . . . ?
C16 C11 C15 C20 -18.2(3) . . . . ?
Al1 C11 C15 C20 108.46(18) . . . . ?
C12 C11 C15 Al1 71.14(11) . . . . ?
C16 C11 C15 Al1 -126.71(17) . . . . ?
C11 Al1 C15 C14 113.48(15) . . . . ?
C5 Al1 C15 C14 158.34(12) . . . . ?
C1 Al1 C15 C14 -162.58(11) . . . . ?
C12 Al1 C15 C14 71.97(11) . . . . ?
C5 Al1 C15 C11 44.86(15) . . . . ?
C1 Al1 C15 C11 83.94(11) . . . . ?
C12 Al1 C15 C11 -41.51(10) . . . . ?
C11 Al1 C15 C20 -117.9(2) . . . . ?
C5 Al1 C15 C20 -73.0(2) . . . . ?
C1 Al1 C15 C20 -33.96(18) . . . . ?
C12 Al1 C15 C20 -159.41(18) . . . . ?
_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        65.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.155
_refine_diff_density_rms         0.088


data_om967
_database_code_depnum_ccdc_archive 'CCDC 912124'
#TrackingRef 'ChemComm.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H51 Al3'
_chemical_formula_weight         492.65
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
_cell_length_a                   15.2302(2)
_cell_length_b                   19.2003(2)
_cell_length_c                   10.43970(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3052.82(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22310
_cell_measurement_theta_min      2.8990
_cell_measurement_theta_max      74.0568
_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1080
_exptl_absorpt_coefficient_mu    1.230
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_process_details   multi-scan
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            44294
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.70
_diffrn_reflns_theta_max         74.22
_reflns_number_total             6063
_reflns_number_gt                5750
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'CrysAlisPro Version 1.171.36.20'
_computing_cell_refinement       'CrysAlisPro Version 1.171.36.20'
_computing_data_reduction        'CrysAlisPro Version 1.171.36.20'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXL-97
_computing_publication_material  SHELXL-97
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0511P)^2^+0.3930P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_number_reflns         6063
_refine_ls_number_parameters     337
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0808
_refine_ls_wR_factor_gt          0.0789
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_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 0.16806(3) 0.09032(2) 0.82375(4) 0.02245(10) Uani 1 1 d . . .
Al2 Al 0.16989(3) -0.076162(19) 0.81946(4) 0.02126(10) Uani 1 1 d . . .
Al3 Al 0.29387(3) 0.01073(2) 0.61692(4) 0.02156(10) Uani 1 1 d . . .
C1 C 0.34015(11) 0.11314(10) 0.9957(2) 0.0426(5) Uani 1 1 d . . .
H1D H 0.3306 0.0838 1.0712 0.064 Uiso 1 1 calc R . .
H1E H 0.3820 0.1502 1.0167 0.064 Uiso 1 1 calc R . .
H1F H 0.3637 0.0847 0.9257 0.064 Uiso 1 1 calc R . .
C1A C 0.42086(11) 0.11104(10) 0.4306(2) 0.0456(4) Uani 1 1 d . . .
H1AA H 0.3985 0.1578 0.4493 0.068 Uiso 1 1 calc R . .
H1AB H 0.4494 0.1110 0.3465 0.068 Uiso 1 1 calc R . .
H1AC H 0.4635 0.0976 0.4964 0.068 Uiso 1 1 calc R . .
C1B C 0.16761(13) -0.24408(9) 0.71542(19) 0.0421(4) Uani 1 1 d . . .
H1BA H 0.1045 -0.2459 0.6972 0.063 Uiso 1 1 calc R . .
H1BB H 0.1889 -0.2910 0.7356 0.063 Uiso 1 1 calc R . .
H1BC H 0.1989 -0.2262 0.6402 0.063 Uiso 1 1 calc R . .
C2 C 0.15562(10) 0.21315(7) 0.84500(16) 0.0294(3) Uani 1 1 d . . .
C3 C 0.24432(10) 0.19064(8) 0.84808(16) 0.0297(3) Uani 1 1 d . . .
C4 C 0.25419(10) 0.14512(8) 0.95479(16) 0.0287(3) Uani 1 1 d . . .
C5 C 0.17137(10) 0.14014(8) 1.01751(16) 0.0287(3) Uani 1 1 d . . .
C6 C 0.11143(10) 0.18290(8) 0.95002(16) 0.0299(3) Uani 1 1 d . . .
C7 C 0.01470(11) 0.18945(11) 0.9767(2) 0.0464(5) Uani 1 1 d . . .
H7A H -0.0186 0.1708 0.9041 0.070 Uiso 1 1 calc R . .
H7B H -0.0003 0.2386 0.9891 0.070 Uiso 1 1 calc R . .
H7C H 0.0000 0.1632 1.0544 0.070 Uiso 1 1 calc R . .
C8 C 0.31754(13) 0.21199(10) 0.7599(2) 0.0449(4) Uani 1 1 d . . .
H8A H 0.3458 0.1703 0.7247 0.067 Uiso 1 1 calc R . .
H8B H 0.3608 0.2394 0.8077 0.067 Uiso 1 1 calc R . .
H8C H 0.2937 0.2402 0.6898 0.067 Uiso 1 1 calc R . .
C9 C 0.10993(10) 0.00392(7) 0.45638(16) 0.0254(3) Uani 1 1 d . . .
H9A H 0.0957 -0.0403 0.4985 0.038 Uiso 1 1 calc R . .
H9B H 0.0842 0.0045 0.3703 0.038 Uiso 1 1 calc R . .
H9C H 0.0859 0.0426 0.5067 0.038 Uiso 1 1 calc R . .
C10 C 0.15086(15) 0.09851(11) 1.13494(18) 0.0479(5) Uani 1 1 d . . .
H10A H 0.1069 0.0630 1.1142 0.072 Uiso 1 1 calc R . .
H10B H 0.1277 0.1294 1.2016 0.072 Uiso 1 1 calc R . .
H10C H 0.2045 0.0759 1.1660 0.072 Uiso 1 1 calc R . .
C11 C 0.16319(10) -0.13211(8) 1.00987(15) 0.0261(3) Uani 1 1 d . . .
C12 C 0.25220(10) -0.12313(8) 0.96922(16) 0.0264(3) Uani 1 1 d . . .
C13 C 0.26454(10) -0.16359(8) 0.85687(16) 0.0288(3) Uani 1 1 d . . .
C14 C 0.18363(10) -0.19713(7) 0.82681(18) 0.0286(3) Uani 1 1 d . . .
C15 C 0.12216(9) -0.17862(7) 0.92313(16) 0.0280(3) Uani 1 1 d . . .
C16 C 0.11983(12) -0.09935(9) 1.12416(17) 0.0392(4) Uani 1 1 d . . .
H16A H 0.1596 -0.0650 1.1623 0.059 Uiso 1 1 calc R . .
H16B H 0.1061 -0.1354 1.1875 0.059 Uiso 1 1 calc R . .
H16C H 0.0655 -0.0763 1.0973 0.059 Uiso 1 1 calc R . .
C17 C 0.32200(12) -0.08111(9) 1.0369(2) 0.0403(4) Uani 1 1 d . . .
H17A H 0.3561 -0.0548 0.9736 0.060 Uiso 1 1 calc R . .
H17B H 0.3611 -0.1125 1.0840 0.060 Uiso 1 1 calc R . .
H17C H 0.2941 -0.0487 1.0969 0.060 Uiso 1 1 calc R . .
C18 C 0.34917(12) -0.17149(10) 0.7846(2) 0.0431(5) Uani 1 1 d . . .
H18A H 0.3371 -0.1903 0.6992 0.065 Uiso 1 1 calc R . .
H18B H 0.3881 -0.2033 0.8311 0.065 Uiso 1 1 calc R . .
H18C H 0.3776 -0.1259 0.7764 0.065 Uiso 1 1 calc R . .
C19 C 0.11207(14) 0.25684(9) 0.74451(19) 0.0426(4) Uani 1 1 d . . .
H19A H 0.1556 0.2708 0.6803 0.064 Uiso 1 1 calc R . .
H19B H 0.0868 0.2985 0.7844 0.064 Uiso 1 1 calc R . .
H19C H 0.0654 0.2298 0.7031 0.064 Uiso 1 1 calc R . .
C20 C 0.02640(10) -0.19663(9) 0.9239(2) 0.0418(4) Uani 1 1 d . . .
H20A H -0.0072 -0.1574 0.9585 0.063 Uiso 1 1 calc R . .
H20B H 0.0169 -0.2378 0.9776 0.063 Uiso 1 1 calc R . .
H20C H 0.0069 -0.2065 0.8363 0.063 Uiso 1 1 calc R . .
C21 C 0.35494(11) -0.01338(8) 0.41952(18) 0.0313(3) Uani 1 1 d . . .
C22 C 0.27020(9) -0.04382(7) 0.43100(15) 0.0241(3) Uani 1 1 d . . .
C23 C 0.20802(9) 0.01153(7) 0.44665(15) 0.0206(3) Uani 1 1 d . . .
C24 C 0.25526(9) 0.07554(7) 0.44662(15) 0.0238(3) Uani 1 1 d . . .
C25 C 0.34578(9) 0.05997(9) 0.43020(17) 0.0293(3) Uani 1 1 d . . .
C26 C 0.44073(11) -0.05099(11) 0.4093(2) 0.0469(5) Uani 1 1 d . . .
H26A H 0.4815 -0.0329 0.4738 0.070 Uiso 1 1 calc R . .
H26B H 0.4655 -0.0439 0.3236 0.070 Uiso 1 1 calc R . .
H26C H 0.4314 -0.1009 0.4238 0.070 Uiso 1 1 calc R . .
C27 C 0.24890(11) -0.12009(8) 0.42658(18) 0.0346(4) Uani 1 1 d . . .
H27A H 0.2964 -0.1466 0.4672 0.052 Uiso 1 1 calc R . .
H27B H 0.2426 -0.1349 0.3372 0.052 Uiso 1 1 calc R . .
H27C H 0.1938 -0.1286 0.4725 0.052 Uiso 1 1 calc R . .
C28 C 0.21495(10) 0.14627(8) 0.46389(17) 0.0302(3) Uani 1 1 d . . .
H28A H 0.1757 0.1457 0.5383 0.045 Uiso 1 1 calc R . .
H28B H 0.1813 0.1586 0.3871 0.045 Uiso 1 1 calc R . .
H28C H 0.2614 0.1808 0.4775 0.045 Uiso 1 1 calc R . .
H3 H 0.3868(16) 0.0060(10) 0.684(3) 0.042(6) Uiso 1 1 d . . .
H2A H 0.0816(14) -0.0662(11) 0.763(2) 0.042(6) Uiso 1 1 d . . .
H1A H 0.0826(16) 0.0818(13) 0.762(2) 0.060(7) Uiso 1 1 d . . .
H1B H 0.1829(13) 0.0088(9) 0.891(2) 0.030(5) Uiso 1 1 d . . .
H2B H 0.2374(13) -0.0493(10) 0.697(2) 0.036(5) Uiso 1 1 d . . .
H1C H 0.2400(14) 0.0686(12) 0.708(2) 0.050(6) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Al1 0.0284(2) 0.01812(18) 0.0209(2) -0.0037(2) -0.00523(18) 0.00159(14)
Al2 0.02420(19) 0.01835(19) 0.0212(2) 0.0028(2) -0.00340(17) 0.00193(14)
Al3 0.01990(19) 0.02340(19) 0.0214(2) -0.0012(2) -0.00100(17) -0.00031(15)
C1 0.0340(8) 0.0395(10) 0.0544(12) -0.0199(9) -0.0168(8) 0.0099(7)
C1A 0.0314(8) 0.0462(10) 0.0592(12) 0.0065(9) 0.0059(9) -0.0114(8)
C1B 0.0611(12) 0.0273(8) 0.0379(10) -0.0032(7) -0.0138(8) 0.0093(7)
C2 0.0367(8) 0.0175(6) 0.0340(9) -0.0068(6) -0.0080(7) 0.0011(5)
C3 0.0330(8) 0.0222(7) 0.0341(9) -0.0107(6) -0.0005(7) -0.0029(6)
C4 0.0302(7) 0.0251(7) 0.0308(8) -0.0121(6) -0.0087(6) 0.0039(6)
C5 0.0355(8) 0.0264(7) 0.0243(8) -0.0093(6) -0.0048(6) 0.0030(6)
C6 0.0301(7) 0.0271(7) 0.0325(8) -0.0101(6) -0.0044(6) 0.0052(6)
C7 0.0355(9) 0.0470(10) 0.0568(12) -0.0087(9) 0.0022(9) 0.0111(8)
C8 0.0430(9) 0.0391(10) 0.0527(12) -0.0095(9) 0.0091(9) -0.0130(8)
C9 0.0192(7) 0.0310(7) 0.0261(8) -0.0014(6) -0.0025(6) -0.0008(5)
C10 0.0744(13) 0.0444(10) 0.0248(9) -0.0021(8) 0.0003(9) 0.0034(9)
C11 0.0285(7) 0.0257(7) 0.0240(8) 0.0087(6) -0.0019(6) 0.0036(5)
C12 0.0252(7) 0.0238(7) 0.0303(8) 0.0098(6) -0.0080(6) 0.0002(6)
C13 0.0270(7) 0.0248(7) 0.0345(8) 0.0100(6) -0.0001(6) 0.0075(6)
C14 0.0329(7) 0.0197(6) 0.0332(8) 0.0049(7) -0.0055(7) 0.0054(5)
C15 0.0259(7) 0.0217(6) 0.0363(9) 0.0084(6) -0.0050(7) 0.0004(5)
C16 0.0468(9) 0.0413(9) 0.0295(9) 0.0075(8) 0.0053(8) 0.0080(8)
C17 0.0361(9) 0.0372(9) 0.0475(11) 0.0113(8) -0.0188(8) -0.0062(7)
C18 0.0353(8) 0.0425(10) 0.0517(12) 0.0133(8) 0.0110(8) 0.0139(7)
C19 0.0606(11) 0.0238(8) 0.0433(10) -0.0024(7) -0.0159(9) 0.0038(7)
C20 0.0283(8) 0.0310(8) 0.0662(12) 0.0098(8) -0.0069(9) -0.0044(6)
C21 0.0260(7) 0.0369(8) 0.0310(9) -0.0049(7) 0.0041(7) 0.0039(6)
C22 0.0238(7) 0.0252(7) 0.0231(7) -0.0049(6) -0.0018(6) 0.0020(5)
C23 0.0199(7) 0.0248(7) 0.0171(7) -0.0001(5) -0.0002(5) -0.0009(5)
C24 0.0248(7) 0.0248(7) 0.0218(7) 0.0017(6) -0.0015(6) -0.0021(5)
C25 0.0246(7) 0.0326(8) 0.0308(8) 0.0039(7) 0.0036(6) -0.0042(6)
C26 0.0276(8) 0.0536(11) 0.0595(12) -0.0111(10) 0.0074(8) 0.0087(8)
C27 0.0398(8) 0.0240(8) 0.0400(9) -0.0063(7) -0.0086(7) 0.0029(6)
C28 0.0333(7) 0.0223(7) 0.0351(9) 0.0021(6) -0.0051(7) -0.0009(6)
_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 2.1677(15) . ?
Al1 C5 2.2381(16) . ?
Al1 C3 2.2634(15) . ?
Al1 C6 2.3751(15) . ?
Al1 C2 2.3763(15) . ?
Al1 H1A 1.46(2) . ?
Al1 H1B 1.731(19) . ?
Al1 H1C 1.68(2) . ?
Al2 C12 2.1975(15) . ?
Al2 C13 2.2468(15) . ?
Al2 C11 2.2617(16) . ?
Al2 C14 2.3332(14) . ?
Al2 C15 2.3601(15) . ?
Al2 H2A 1.48(2) . ?
Al2 H1B 1.805(18) . ?
Al2 H2B 1.72(2) . ?
Al3 C23 2.2067(15) . ?
Al3 C22 2.2349(15) . ?
Al3 C24 2.2484(15) . ?
Al3 C25 2.3062(17) . ?
Al3 C21 2.3080(18) . ?
Al3 H3 1.58(2) . ?
Al3 H2B 1.66(2) . ?
Al3 H1C 1.68(2) . ?
C1 C4 1.508(2) . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9800 . ?
C1 H1F 0.9800 . ?
C1A C25 1.506(2) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1B C14 1.491(2) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
C2 C6 1.412(2) . ?
C2 C3 1.419(2) . ?
C2 C19 1.498(2) . ?
C3 C4 1.424(2) . ?
C3 C8 1.503(2) . ?
C4 C5 1.424(2) . ?
C5 C6 1.415(2) . ?
C5 C10 1.496(3) . ?
C6 C7 1.505(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C23 1.504(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C15 1.417(2) . ?
C11 C12 1.431(2) . ?
C11 C16 1.502(2) . ?
C12 C13 1.419(2) . ?
C12 C17 1.510(2) . ?
C13 C14 1.425(2) . ?
C13 C18 1.501(2) . ?
C14 C15 1.419(2) . ?
C15 C20 1.499(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C25 1.420(2) . ?
C21 C22 1.422(2) . ?
C21 C26 1.497(2) . ?
C22 C23 1.4328(19) . ?
C22 C27 1.501(2) . ?
C23 C24 1.4242(19) . ?
C24 C25 1.421(2) . ?
C24 C28 1.501(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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 C5 37.68(6) . . ?
C4 Al1 C3 37.41(6) . . ?
C5 Al1 C3 61.54(6) . . ?
C4 Al1 C6 60.41(5) . . ?
C5 Al1 C6 35.58(6) . . ?
C3 Al1 C6 59.15(6) . . ?
C4 Al1 C2 60.50(6) . . ?
C5 Al1 C2 59.55(6) . . ?
C3 Al1 C2 35.50(5) . . ?
C6 Al1 C2 34.56(6) . . ?
C4 Al1 H1A 150.7(10) . . ?
C5 Al1 H1A 117.9(10) . . ?
C3 Al1 H1A 127.0(10) . . ?
C6 Al1 H1A 90.4(10) . . ?
C2 Al1 H1A 94.7(10) . . ?
C4 Al1 H1B 95.9(7) . . ?
C5 Al1 H1B 90.9(7) . . ?
C3 Al1 H1B 131.1(7) . . ?
C6 Al1 H1B 119.9(7) . . ?
C2 Al1 H1B 150.4(7) . . ?
H1A Al1 H1B 101.2(12) . . ?
C4 Al1 H1C 100.3(8) . . ?
C5 Al1 H1C 137.6(8) . . ?
C3 Al1 H1C 87.5(8) . . ?
C6 Al1 H1C 145.1(8) . . ?
C2 Al1 H1C 111.4(8) . . ?
H1A Al1 H1C 103.6(12) . . ?
H1B Al1 H1C 89.0(10) . . ?
C12 Al2 C13 37.23(6) . . ?
C12 Al2 C11 37.40(5) . . ?
C13 Al2 C11 61.41(6) . . ?
C12 Al2 C14 61.12(6) . . ?
C13 Al2 C14 36.20(6) . . ?
C11 Al2 C14 60.16(6) . . ?
C12 Al2 C15 60.49(5) . . ?
C13 Al2 C15 59.68(5) . . ?
C11 Al2 C15 35.63(6) . . ?
C14 Al2 C15 35.19(6) . . ?
C12 Al2 H2A 148.5(8) . . ?
C13 Al2 H2A 138.5(8) . . ?
C11 Al2 H2A 111.6(9) . . ?
C14 Al2 H2A 102.9(8) . . ?
C15 Al2 H2A 90.5(8) . . ?
C12 Al2 H1B 90.8(7) . . ?
C13 Al2 H1B 122.2(6) . . ?
C11 Al2 H1B 94.0(7) . . ?
C14 Al2 H1B 151.1(7) . . ?
C15 Al2 H1B 126.6(7) . . ?
H2A Al2 H1B 98.4(10) . . ?
C12 Al2 H2B 108.2(7) . . ?
C13 Al2 H2B 88.3(7) . . ?
C11 Al2 H2B 145.5(7) . . ?
C14 Al2 H2B 105.6(7) . . ?
C15 Al2 H2B 140.8(7) . . ?
H2A Al2 H2B 102.1(10) . . ?
H1B Al2 H2B 88.5(10) . . ?
C23 Al3 C22 37.63(5) . . ?
C23 Al3 C24 37.27(5) . . ?
C22 Al3 C24 61.99(6) . . ?
C23 Al3 C25 61.28(5) . . ?
C22 Al3 C25 60.88(6) . . ?
C24 Al3 C25 36.33(5) . . ?
C23 Al3 C21 61.37(6) . . ?
C22 Al3 C21 36.44(5) . . ?
C24 Al3 C21 60.68(6) . . ?
C25 Al3 C21 35.84(5) . . ?
C23 Al3 H3 152.5(9) . . ?
C22 Al3 H3 120.1(9) . . ?
C24 Al3 H3 128.0(8) . . ?
C25 Al3 H3 95.2(9) . . ?
C21 Al3 H3 91.3(9) . . ?
C23 Al3 H2B 95.8(7) . . ?
C22 Al3 H2B 91.5(7) . . ?
C24 Al3 H2B 130.1(7) . . ?
C25 Al3 H2B 152.2(7) . . ?
C21 Al3 H2B 121.1(7) . . ?
H3 Al3 H2B 101.7(10) . . ?
C23 Al3 H1C 99.4(8) . . ?
C22 Al3 H1C 136.5(8) . . ?
C24 Al3 H1C 87.5(8) . . ?
C25 Al3 H1C 112.1(8) . . ?
C21 Al3 H1C 146.9(8) . . ?
H3 Al3 H1C 102.9(11) . . ?
H2B Al3 H1C 85.5(11) . . ?
C4 C1 H1D 109.5 . . ?
C4 C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
C4 C1 H1F 109.5 . . ?
H1D C1 H1F 109.5 . . ?
H1E C1 H1F 109.5 . . ?
C25 C1A H1AA 109.5 . . ?
C25 C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C25 C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C14 C1B H1BA 109.5 . . ?
C14 C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
C14 C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C6 C2 C3 108.12(14) . . ?
C6 C2 C19 124.28(15) . . ?
C3 C2 C19 127.45(16) . . ?
C6 C2 Al1 72.67(8) . . ?
C3 C2 Al1 67.90(8) . . ?
C19 C2 Al1 121.71(10) . . ?
C2 C3 C4 107.77(14) . . ?
C2 C3 C8 127.55(16) . . ?
C4 C3 C8 124.64(16) . . ?
C2 C3 Al1 76.59(9) . . ?
C4 C3 Al1 67.64(8) . . ?
C8 C3 Al1 122.96(11) . . ?
C3 C4 C5 107.90(13) . . ?
C3 C4 C1 124.27(16) . . ?
C5 C4 C1 127.69(17) . . ?
C3 C4 Al1 74.95(9) . . ?
C5 C4 Al1 73.84(9) . . ?
C1 C4 Al1 120.44(10) . . ?
C6 C5 C4 107.66(15) . . ?
C6 C5 C10 125.66(16) . . ?
C4 C5 C10 126.67(16) . . ?
C6 C5 Al1 77.50(9) . . ?
C4 C5 Al1 68.48(9) . . ?
C10 C5 Al1 120.50(12) . . ?
C2 C6 C5 108.53(14) . . ?
C2 C6 C7 125.19(16) . . ?
C5 C6 C7 126.00(17) . . ?
C2 C6 Al1 72.76(9) . . ?
C5 C6 Al1 66.92(8) . . ?
C7 C6 Al1 121.40(11) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C23 C9 H9A 109.5 . . ?
C23 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C23 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 107.71(14) . . ?
C15 C11 C16 125.29(14) . . ?
C12 C11 C16 127.00(15) . . ?
C15 C11 Al2 75.97(9) . . ?
C12 C11 Al2 68.86(8) . . ?
C16 C11 Al2 121.28(10) . . ?
C13 C12 C11 107.74(13) . . ?
C13 C12 C17 125.86(15) . . ?
C11 C12 C17 126.34(16) . . ?
C13 C12 Al2 73.27(8) . . ?
C11 C12 Al2 73.74(8) . . ?
C17 C12 Al2 121.01(10) . . ?
C12 C13 C14 108.34(14) . . ?
C12 C13 C18 125.75(16) . . ?
C14 C13 C18 125.87(16) . . ?
C12 C13 Al2 69.50(8) . . ?
C14 C13 Al2 75.20(8) . . ?
C18 C13 Al2 122.62(11) . . ?
C15 C14 C13 107.53(15) . . ?
C15 C14 C1B 126.57(15) . . ?
C13 C14 C1B 125.89(16) . . ?
C15 C14 Al2 73.44(8) . . ?
C13 C14 Al2 68.59(8) . . ?
C1B C14 Al2 124.15(12) . . ?
C11 C15 C14 108.64(13) . . ?
C11 C15 C20 124.81(16) . . ?
C14 C15 C20 126.03(16) . . ?
C11 C15 Al2 68.40(8) . . ?
C14 C15 Al2 71.37(8) . . ?
C20 C15 Al2 119.64(10) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C2 C19 H19A 109.5 . . ?
C2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C25 C21 C22 108.17(13) . . ?
C25 C21 C26 124.76(15) . . ?
C22 C21 C26 126.88(15) . . ?
C25 C21 Al3 72.01(9) . . ?
C22 C21 Al3 68.98(9) . . ?
C26 C21 Al3 120.82(14) . . ?
C21 C22 C23 107.74(13) . . ?
C21 C22 C27 126.49(14) . . ?
C23 C22 C27 125.77(13) . . ?
C21 C22 Al3 74.58(9) . . ?
C23 C22 Al3 70.12(8) . . ?
C27 C22 Al3 121.26(11) . . ?
C24 C23 C22 107.83(12) . . ?
C24 C23 C9 125.83(13) . . ?
C22 C23 C9 126.30(12) . . ?
C24 C23 Al3 72.95(9) . . ?
C22 C23 Al3 72.25(8) . . ?
C9 C23 Al3 122.23(11) . . ?
C25 C24 C23 107.97(13) . . ?
C25 C24 C28 126.98(13) . . ?
C23 C24 C28 125.03(13) . . ?
C25 C24 Al3 74.05(9) . . ?
C23 C24 Al3 69.78(8) . . ?
C28 C24 Al3 120.84(11) . . ?
C21 C25 C24 108.27(13) . . ?
C21 C25 C1A 124.85(14) . . ?
C24 C25 C1A 126.81(15) . . ?
C21 C25 Al3 72.15(9) . . ?
C24 C25 Al3 69.62(9) . . ?
C1A C25 Al3 121.64(13) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 C2 C6 -79.70(10) . . . . ?
C5 Al1 C2 C6 -35.93(9) . . . . ?
C3 Al1 C2 C6 -118.58(14) . . . . ?
C4 Al1 C2 C3 38.88(10) . . . . ?
C5 Al1 C2 C3 82.64(10) . . . . ?
C6 Al1 C2 C3 118.58(14) . . . . ?
C4 Al1 C2 C19 160.25(17) . . . . ?
C5 Al1 C2 C19 -155.99(16) . . . . ?
C3 Al1 C2 C19 121.37(19) . . . . ?
C6 Al1 C2 C19 -120.05(18) . . . . ?
C6 C2 C3 C4 1.04(16) . . . . ?
C19 C2 C3 C4 -174.67(14) . . . . ?
Al1 C2 C3 C4 -60.86(10) . . . . ?
C6 C2 C3 C8 -176.62(15) . . . . ?
C19 C2 C3 C8 7.7(3) . . . . ?
Al1 C2 C3 C8 121.48(17) . . . . ?
C6 C2 C3 Al1 61.89(11) . . . . ?
C19 C2 C3 Al1 -113.81(15) . . . . ?
C4 Al1 C3 C2 -115.93(13) . . . . ?
C5 Al1 C3 C2 -76.55(10) . . . . ?
C6 Al1 C3 C2 -35.47(9) . . . . ?
C5 Al1 C3 C4 39.38(9) . . . . ?
C6 Al1 C3 C4 80.46(10) . . . . ?
C2 Al1 C3 C4 115.93(13) . . . . ?
C4 Al1 C3 C8 117.76(18) . . . . ?
C5 Al1 C3 C8 157.14(17) . . . . ?
C6 Al1 C3 C8 -161.78(17) . . . . ?
C2 Al1 C3 C8 -126.31(19) . . . . ?
C2 C3 C4 C5 -0.33(16) . . . . ?
C8 C3 C4 C5 177.41(15) . . . . ?
Al1 C3 C4 C5 -67.06(10) . . . . ?
C2 C3 C4 C1 -176.43(14) . . . . ?
C8 C3 C4 C1 1.3(2) . . . . ?
Al1 C3 C4 C1 116.84(15) . . . . ?
C2 C3 C4 Al1 66.73(10) . . . . ?
C8 C3 C4 Al1 -115.53(15) . . . . ?
C5 Al1 C4 C3 -114.16(13) . . . . ?
C6 Al1 C4 C3 -76.81(10) . . . . ?
C2 Al1 C4 C3 -36.88(9) . . . . ?
C3 Al1 C4 C5 114.16(13) . . . . ?
C6 Al1 C4 C5 37.35(9) . . . . ?
C2 Al1 C4 C5 77.29(10) . . . . ?
C5 Al1 C4 C1 124.6(2) . . . . ?
C3 Al1 C4 C1 -121.22(19) . . . . ?
C6 Al1 C4 C1 161.97(18) . . . . ?
C2 Al1 C4 C1 -158.09(18) . . . . ?
C3 C4 C5 C6 -0.49(17) . . . . ?
C1 C4 C5 C6 175.43(15) . . . . ?
Al1 C4 C5 C6 -68.30(11) . . . . ?
C3 C4 C5 C10 -179.46(15) . . . . ?
C1 C4 C5 C10 -3.5(3) . . . . ?
Al1 C4 C5 C10 112.74(16) . . . . ?
C3 C4 C5 Al1 67.80(10) . . . . ?
C1 C4 C5 Al1 -116.27(16) . . . . ?
C4 Al1 C5 C6 114.93(14) . . . . ?
C3 Al1 C5 C6 75.84(10) . . . . ?
C2 Al1 C5 C6 34.91(9) . . . . ?
C3 Al1 C5 C4 -39.09(9) . . . . ?
C6 Al1 C5 C4 -114.93(14) . . . . ?
C2 Al1 C5 C4 -80.02(10) . . . . ?
C4 Al1 C5 C10 -120.85(18) . . . . ?
C3 Al1 C5 C10 -159.94(16) . . . . ?
C6 Al1 C5 C10 124.22(18) . . . . ?
C2 Al1 C5 C10 159.13(16) . . . . ?
C3 C2 C6 C5 -1.35(17) . . . . ?
C19 C2 C6 C5 174.52(14) . . . . ?
Al1 C2 C6 C5 57.53(10) . . . . ?
C3 C2 C6 C7 -175.55(15) . . . . ?
C19 C2 C6 C7 0.3(2) . . . . ?
Al1 C2 C6 C7 -116.66(16) . . . . ?
C3 C2 C6 Al1 -58.89(10) . . . . ?
C19 C2 C6 Al1 116.99(15) . . . . ?
C4 C5 C6 C2 1.14(17) . . . . ?
C10 C5 C6 C2 -179.88(15) . . . . ?
Al1 C5 C6 C2 -61.15(11) . . . . ?
C4 C5 C6 C7 175.28(15) . . . . ?
C10 C5 C6 C7 -5.7(3) . . . . ?
Al1 C5 C6 C7 112.98(16) . . . . ?
C4 C5 C6 Al1 62.29(10) . . . . ?
C10 C5 C6 Al1 -118.73(17) . . . . ?
C4 Al1 C6 C2 79.99(10) . . . . ?
C5 Al1 C6 C2 119.59(13) . . . . ?
C3 Al1 C6 C2 36.44(9) . . . . ?
C4 Al1 C6 C5 -39.60(10) . . . . ?
C3 Al1 C6 C5 -83.15(10) . . . . ?
C2 Al1 C6 C5 -119.59(13) . . . . ?
C4 Al1 C6 C7 -158.84(17) . . . . ?
C5 Al1 C6 C7 -119.24(19) . . . . ?
C3 Al1 C6 C7 157.61(17) . . . . ?
C2 Al1 C6 C7 121.17(18) . . . . ?
C12 Al2 C11 C15 -115.64(13) . . . . ?
C13 Al2 C11 C15 -76.91(10) . . . . ?
C14 Al2 C11 C15 -35.23(9) . . . . ?
C13 Al2 C11 C12 38.73(9) . . . . ?
C14 Al2 C11 C12 80.41(10) . . . . ?
C15 Al2 C11 C12 115.64(13) . . . . ?
C12 Al2 C11 C16 121.34(17) . . . . ?
C13 Al2 C11 C16 160.06(15) . . . . ?
C14 Al2 C11 C16 -158.25(15) . . . . ?
C15 Al2 C11 C16 -123.02(17) . . . . ?
C15 C11 C12 C13 0.74(16) . . . . ?
C16 C11 C12 C13 -179.86(14) . . . . ?
Al2 C11 C12 C13 -65.92(10) . . . . ?
C15 C11 C12 C17 -176.49(14) . . . . ?
C16 C11 C12 C17 2.9(2) . . . . ?
Al2 C11 C12 C17 116.85(15) . . . . ?
C15 C11 C12 Al2 66.66(10) . . . . ?
C16 C11 C12 Al2 -113.94(15) . . . . ?
C11 Al2 C12 C13 114.77(13) . . . . ?
C14 Al2 C12 C13 37.13(9) . . . . ?
C15 Al2 C12 C13 77.65(10) . . . . ?
C13 Al2 C12 C11 -114.77(13) . . . . ?
C14 Al2 C12 C11 -77.64(10) . . . . ?
C15 Al2 C12 C11 -37.12(9) . . . . ?
C13 Al2 C12 C17 122.21(18) . . . . ?
C11 Al2 C12 C17 -123.02(19) . . . . ?
C14 Al2 C12 C17 159.34(17) . . . . ?
C15 Al2 C12 C17 -160.14(17) . . . . ?
C11 C12 C13 C14 0.51(16) . . . . ?
C17 C12 C13 C14 177.76(14) . . . . ?
Al2 C12 C13 C14 -65.72(10) . . . . ?
C11 C12 C13 C18 -177.67(14) . . . . ?
C17 C12 C13 C18 -0.4(2) . . . . ?
Al2 C12 C13 C18 116.10(15) . . . . ?
C11 C12 C13 Al2 66.23(10) . . . . ?
C17 C12 C13 Al2 -116.52(15) . . . . ?
C11 Al2 C13 C12 -38.91(9) . . . . ?
C14 Al2 C13 C12 -116.51(14) . . . . ?
C15 Al2 C13 C12 -80.00(10) . . . . ?
C12 Al2 C13 C14 116.51(14) . . . . ?
C11 Al2 C13 C14 77.60(11) . . . . ?
C15 Al2 C13 C14 36.50(10) . . . . ?
C12 Al2 C13 C18 -120.09(19) . . . . ?
C11 Al2 C13 C18 -159.00(17) . . . . ?
C14 Al2 C13 C18 123.4(2) . . . . ?
C15 Al2 C13 C18 159.91(17) . . . . ?
C12 C13 C14 C15 -1.56(17) . . . . ?
C18 C13 C14 C15 176.62(14) . . . . ?
Al2 C13 C14 C15 -63.58(10) . . . . ?
C12 C13 C14 C1B 179.44(14) . . . . ?
C18 C13 C14 C1B -2.4(2) . . . . ?
Al2 C13 C14 C1B 117.43(16) . . . . ?
C12 C13 C14 Al2 62.02(10) . . . . ?
C18 C13 C14 Al2 -119.80(16) . . . . ?
C12 Al2 C14 C15 78.82(10) . . . . ?
C13 Al2 C14 C15 117.01(14) . . . . ?
C11 Al2 C14 C15 35.66(9) . . . . ?
C12 Al2 C14 C13 -38.19(10) . . . . ?
C11 Al2 C14 C13 -81.35(11) . . . . ?
C15 Al2 C14 C13 -117.01(14) . . . . ?
C12 Al2 C14 C1B -157.86(16) . . . . ?
C13 Al2 C14 C1B -119.67(19) . . . . ?
C11 Al2 C14 C1B 158.99(16) . . . . ?
C15 Al2 C14 C1B 123.33(18) . . . . ?
C12 C11 C15 C14 -1.72(16) . . . . ?
C16 C11 C15 C14 178.86(14) . . . . ?
Al2 C11 C15 C14 60.25(10) . . . . ?
C12 C11 C15 C20 -173.85(14) . . . . ?
C16 C11 C15 C20 6.7(2) . . . . ?
Al2 C11 C15 C20 -111.88(15) . . . . ?
C12 C11 C15 Al2 -61.97(10) . . . . ?
C16 C11 C15 Al2 118.61(15) . . . . ?
C13 C14 C15 C11 2.03(17) . . . . ?
C1B C14 C15 C11 -178.98(14) . . . . ?
Al2 C14 C15 C11 -58.41(10) . . . . ?
C13 C14 C15 C20 174.04(14) . . . . ?
C1B C14 C15 C20 -7.0(2) . . . . ?
Al2 C14 C15 C20 113.59(15) . . . . ?
C13 C14 C15 Al2 60.44(10) . . . . ?
C1B C14 C15 Al2 -120.57(16) . . . . ?
C12 Al2 C15 C11 38.99(9) . . . . ?
C13 Al2 C15 C11 82.20(10) . . . . ?
C14 Al2 C15 C11 119.76(13) . . . . ?
C12 Al2 C15 C14 -80.77(10) . . . . ?
C13 Al2 C15 C14 -37.56(9) . . . . ?
C11 Al2 C15 C14 -119.76(13) . . . . ?
C12 Al2 C15 C20 157.74(17) . . . . ?
C13 Al2 C15 C20 -159.05(17) . . . . ?
C11 Al2 C15 C20 118.75(18) . . . . ?
C14 Al2 C15 C20 -121.49(19) . . . . ?
C23 Al3 C21 C25 79.66(10) . . . . ?
C22 Al3 C21 C25 118.43(13) . . . . ?
C24 Al3 C21 C25 36.82(9) . . . . ?
C23 Al3 C21 C22 -38.76(9) . . . . ?
C24 Al3 C21 C22 -81.60(10) . . . . ?
C25 Al3 C21 C22 -118.43(13) . . . . ?
C23 Al3 C21 C26 -160.05(16) . . . . ?
C22 Al3 C21 C26 -121.29(18) . . . . ?
C24 Al3 C21 C26 157.10(16) . . . . ?
C25 Al3 C21 C26 120.28(18) . . . . ?
C25 C21 C22 C23 1.02(19) . . . . ?
C26 C21 C22 C23 176.14(18) . . . . ?
Al3 C21 C22 C23 62.70(11) . . . . ?
C25 C21 C22 C27 -179.43(16) . . . . ?
C26 C21 C22 C27 -4.3(3) . . . . ?
Al3 C21 C22 C27 -117.75(17) . . . . ?
C25 C21 C22 Al3 -61.69(12) . . . . ?
C26 C21 C22 Al3 113.4(2) . . . . ?
C23 Al3 C22 C21 115.83(13) . . . . ?
C24 Al3 C22 C21 77.68(10) . . . . ?
C25 Al3 C22 C21 36.11(9) . . . . ?
C24 Al3 C22 C23 -38.16(8) . . . . ?
C25 Al3 C22 C23 -79.72(9) . . . . ?
C21 Al3 C22 C23 -115.83(13) . . . . ?
C23 Al3 C22 C27 -120.51(15) . . . . ?
C24 Al3 C22 C27 -158.66(13) . . . . ?
C25 Al3 C22 C27 159.77(14) . . . . ?
C21 Al3 C22 C27 123.66(16) . . . . ?
C21 C22 C23 C24 -0.87(18) . . . . ?
C27 C22 C23 C24 179.57(15) . . . . ?
Al3 C22 C23 C24 64.77(11) . . . . ?
C21 C22 C23 C9 176.99(15) . . . . ?
C27 C22 C23 C9 -2.6(3) . . . . ?
Al3 C22 C23 C9 -117.37(16) . . . . ?
C21 C22 C23 Al3 -65.64(12) . . . . ?
C27 C22 C23 Al3 114.81(16) . . . . ?
C22 Al3 C23 C24 -115.75(12) . . . . ?
C25 Al3 C23 C24 -37.17(9) . . . . ?
C21 Al3 C23 C24 -78.23(9) . . . . ?
C24 Al3 C23 C22 115.75(12) . . . . ?
C25 Al3 C23 C22 78.58(9) . . . . ?
C21 Al3 C23 C22 37.52(9) . . . . ?
C22 Al3 C23 C9 122.20(14) . . . . ?
C24 Al3 C23 C9 -122.04(15) . . . . ?
C25 Al3 C23 C9 -159.22(13) . . . . ?
C21 Al3 C23 C9 159.72(13) . . . . ?
C22 C23 C24 C25 0.40(18) . . . . ?
C9 C23 C24 C25 -177.48(15) . . . . ?
Al3 C23 C24 C25 64.70(11) . . . . ?
C22 C23 C24 C28 -178.45(14) . . . . ?
C9 C23 C24 C28 3.7(3) . . . . ?
Al3 C23 C24 C28 -114.14(15) . . . . ?
C22 C23 C24 Al3 -64.30(11) . . . . ?
C9 C23 C24 Al3 117.82(16) . . . . ?
C23 Al3 C24 C25 -116.57(13) . . . . ?
C22 Al3 C24 C25 -78.04(10) . . . . ?
C21 Al3 C24 C25 -36.32(9) . . . . ?
C22 Al3 C24 C23 38.53(8) . . . . ?
C25 Al3 C24 C23 116.57(13) . . . . ?
C21 Al3 C24 C23 80.25(9) . . . . ?
C23 Al3 C24 C28 119.51(15) . . . . ?
C22 Al3 C24 C28 158.04(13) . . . . ?
C25 Al3 C24 C28 -123.92(16) . . . . ?
C21 Al3 C24 C28 -160.24(13) . . . . ?
C22 C21 C25 C24 -0.78(19) . . . . ?
C26 C21 C25 C24 -176.03(18) . . . . ?
Al3 C21 C25 C24 -60.55(11) . . . . ?
C22 C21 C25 C1A 176.34(17) . . . . ?
C26 C21 C25 C1A 1.1(3) . . . . ?
Al3 C21 C25 C1A 116.57(18) . . . . ?
C22 C21 C25 Al3 59.77(12) . . . . ?
C26 C21 C25 Al3 -115.48(19) . . . . ?
C23 C24 C25 C21 0.23(19) . . . . ?
C28 C24 C25 C21 179.04(15) . . . . ?
Al3 C24 C25 C21 62.15(12) . . . . ?
C23 C24 C25 C1A -176.81(18) . . . . ?
C28 C24 C25 C1A 2.0(3) . . . . ?
Al3 C24 C25 C1A -114.89(19) . . . . ?
C23 C24 C25 Al3 -61.92(11) . . . . ?
C28 C24 C25 Al3 116.89(16) . . . . ?
C23 Al3 C25 C21 -79.96(10) . . . . ?
C22 Al3 C25 C21 -36.72(9) . . . . ?
C24 Al3 C25 C21 -118.11(13) . . . . ?
C23 Al3 C25 C24 38.14(8) . . . . ?
C22 Al3 C25 C24 81.39(9) . . . . ?
C21 Al3 C25 C24 118.11(13) . . . . ?
C23 Al3 C25 C1A 159.59(15) . . . . ?
C22 Al3 C25 C1A -157.16(15) . . . . ?
C24 Al3 C25 C1A 121.45(18) . . . . ?
C21 Al3 C25 C1A -120.44(17) . . . . ?
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        74.22
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.035
#=================================END