# Copyright The Royal Society of Chemistry, 1998
# CCDC Number: 182/1063


data_tc006 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C32 H75 Al2 Li5 N6' 
_chemical_formula_weight          632.65 
  
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 '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' 
 'Li'  'Li'  -0.0003   0.0001 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Al'  'Al'   0.0645   0.0514 
 '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(1)/c 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y-1/2, z-1/2' 
  
_cell_length_a                    17.872(5) 
_cell_length_b                    11.472(3) 
_cell_length_c                    20.606(5) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  91.896(5) 
_cell_angle_gamma                 90.00 
_cell_volume                      4222(2) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     'reflections from 60 data frames' 
_cell_measurement_theta_min       1.47 
_cell_measurement_theta_max       28.29 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.3 
_exptl_crystal_size_mid           0.3 
_exptl_crystal_size_min           0.4 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.045 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1456 
_exptl_absorpt_coefficient_mu     0.099 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'CCD area detector' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          '50 standard frames at start and end' 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         <1 
_diffrn_reflns_number             10471 
_diffrn_reflns_av_R_equivalents   0.0475 
_diffrn_reflns_av_sigmaI/netI     0.0375 
_diffrn_reflns_limit_h_min        -20 
_diffrn_reflns_limit_h_max        20 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        12 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        23 
_diffrn_reflns_theta_min          1.98 
_diffrn_reflns_theta_max          23.50 
_reflns_number_total              6241 
_reflns_number_gt                 4131 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SHELXTL' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
  
_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^)+(0.2000P)^2^+0.0000P] 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          6241 
_refine_ls_number_parameters      406 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1203 
_refine_ls_R_factor_gt            0.0936 
_refine_ls_wR_factor_ref          0.3172 
_refine_ls_wR_factor_gt           0.2962 
_refine_ls_goodness_of_fit_ref    1.218 
_refine_ls_restrained_S_all       1.218 
_refine_ls_shift/su_max           1.868 
_refine_ls_shift/su_mean          0.041 
  
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_symetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Al1 Al 0.79159(6) 0.26179(9) 0.24084(5) 0.0320(4) Uani 1 1 d . . . 
Al2 Al 0.69575(6) 0.25876(9) 0.34069(5) 0.0322(4) Uani 1 1 d . . . 
Li1 Li 0.7754(5) 0.5371(10) 0.2462(4) 0.083(3) Uani 1 1 d . . . 
Li2 Li 0.6953(5) 0.5611(9) 0.3366(4) 0.079(3) Uani 1 1 d . . . 
Li3 Li 0.7804(5) 0.4254(8) 0.3683(4) 0.074(2) Uani 1 1 d . . . 
Li4 Li 0.6428(5) 0.4204(8) 0.2712(4) 0.078(2) Uani 1 1 d . . . 
Li5 Li 0.7490(9) 0.0762(10) 0.2925(10) 0.54(4) Uani 0.50 1 d P . . 
Li5' Li 0.7677(8) 0.0770(10) 0.3066(10) 0.54(4) Uani 0.50 1 d P . . 
N1 N 0.80084(17) 0.2656(3) 0.33176(14) 0.0364(8) Uani 1 1 d . . . 
N2 N 0.68716(17) 0.2624(2) 0.24910(14) 0.0357(8) Uani 1 1 d . . . 
N3 N 0.8274(3) 0.3984(3) 0.2060(2) 0.0794(13) Uani 1 1 d . . . 
N4 N 0.8160(2) 0.1085(3) 0.21843(19) 0.0658(11) Uani 1 1 d . . . 
N5 N 0.66428(19) 0.4011(3) 0.36954(16) 0.0505(9) Uani 1 1 d . . . 
N6 N 0.6750(2) 0.1028(3) 0.3623(2) 0.0737(13) Uani 1 1 d . . . 
C1 C 0.8641(2) 0.2393(3) 0.37808(18) 0.0407(10) Uani 1 1 d . . . 
C2 C 0.9364(2) 0.2904(5) 0.3546(2) 0.0667(14) Uani 1 1 d . . . 
H2A H 0.9464 0.2594 0.3125 0.100 Uiso 1 1 calc R . . 
H2B H 0.9767 0.2706 0.3845 0.100 Uiso 1 1 calc R . . 
H2C H 0.9319 0.3737 0.3518 0.100 Uiso 1 1 calc R . . 
C3 C 0.8767(3) 0.1088(4) 0.3884(2) 0.0602(12) Uani 1 1 d . . . 
H3A H 0.8866 0.0725 0.3476 0.090 Uiso 1 1 calc R . . 
H3B H 0.8328 0.0748 0.4062 0.090 Uiso 1 1 calc R . . 
H3C H 0.9187 0.0972 0.4180 0.090 Uiso 1 1 calc R . . 
C4 C 0.8492(3) 0.2898(4) 0.44567(19) 0.0605(13) Uani 1 1 d . . . 
H4A H 0.8405 0.3722 0.4421 0.091 Uiso 1 1 calc R . . 
H4B H 0.8918 0.2759 0.4742 0.091 Uiso 1 1 calc R . . 
H4C H 0.8059 0.2528 0.4629 0.091 Uiso 1 1 calc R . . 
C5 C 0.6234(2) 0.2336(3) 0.20325(18) 0.0423(10) Uani 1 1 d . . . 
C6 C 0.6342(3) 0.2895(5) 0.1367(2) 0.0681(14) Uani 1 1 d . . . 
H6A H 0.6398 0.3722 0.1417 0.102 Uiso 1 1 calc R . . 
H6B H 0.5913 0.2734 0.1088 0.102 Uiso 1 1 calc R . . 
H6C H 0.6782 0.2578 0.1178 0.102 Uiso 1 1 calc R . . 
C7 C 0.6150(3) 0.1030(4) 0.1917(2) 0.0672(14) Uani 1 1 d . . . 
H7A H 0.6079 0.0643 0.2324 0.101 Uiso 1 1 calc R . . 
H7B H 0.6593 0.0734 0.1723 0.101 Uiso 1 1 calc R . . 
H7C H 0.5724 0.0889 0.1632 0.101 Uiso 1 1 calc R . . 
C8 C 0.5495(2) 0.2761(4) 0.2290(2) 0.0602(13) Uani 1 1 d . . . 
H8A H 0.5419 0.2422 0.2708 0.090 Uiso 1 1 calc R . . 
H8B H 0.5093 0.2535 0.1995 0.090 Uiso 1 1 calc R . . 
H8C H 0.5506 0.3595 0.2328 0.090 Uiso 1 1 calc R . . 
C9 C 0.8735(2) 0.4400(4) 0.1558(2) 0.0523(11) Uani 1 1 d . . . 
C10 C 0.8355(7) 0.4071(7) 0.0932(3) 0.207(6) Uani 1 1 d . . . 
H10A H 0.8291 0.3240 0.0916 0.311 Uiso 1 1 calc R . . 
H10B H 0.8655 0.4315 0.0579 0.311 Uiso 1 1 calc R . . 
H10C H 0.7875 0.4443 0.0898 0.311 Uiso 1 1 calc R . . 
C11 C 0.9478(4) 0.3918(7) 0.1623(7) 0.239(7) Uani 1 1 d . . . 
H11A H 0.9448 0.3082 0.1629 0.359 Uiso 1 1 calc R . . 
H11B H 0.9714 0.4187 0.2021 0.359 Uiso 1 1 calc R . . 
H11C H 0.9766 0.4162 0.1263 0.359 Uiso 1 1 calc R . . 
C12 C 0.8817(3) 0.5729(4) 0.1555(2) 0.0730(15) Uani 1 1 d . . . 
H12A H 0.9049 0.5980 0.1958 0.110 Uiso 1 1 calc R . . 
H12B H 0.8331 0.6082 0.1503 0.110 Uiso 1 1 calc R . . 
H12C H 0.9122 0.5960 0.1202 0.110 Uiso 1 1 calc R . . 
C13 C 0.8597(3) 0.0375(4) 0.1761(2) 0.0607(13) Uani 1 1 d . . . 
C14 C 0.8527(3) -0.0902(4) 0.1956(3) 0.0917(19) Uani 1 1 d . . . 
H14A H 0.8017 -0.1151 0.1890 0.138 Uiso 1 1 calc R . . 
H14B H 0.8674 -0.0991 0.2405 0.138 Uiso 1 1 calc R . . 
H14C H 0.8846 -0.1369 0.1694 0.138 Uiso 1 1 calc R . . 
C15 C 0.8332(8) 0.0503(7) 0.1084(3) 0.240(7) Uani 1 1 d . . . 
H15A H 0.8378 0.1303 0.0954 0.359 Uiso 1 1 calc R . . 
H15B H 0.7816 0.0270 0.1044 0.359 Uiso 1 1 calc R . . 
H15C H 0.8627 0.0021 0.0811 0.359 Uiso 1 1 calc R . . 
C16 C 0.9399(4) 0.0738(6) 0.1873(7) 0.243(7) Uani 1 1 d . . . 
H16A H 0.9455 0.1542 0.1754 0.364 Uiso 1 1 calc R . . 
H16B H 0.9715 0.0265 0.1612 0.364 Uiso 1 1 calc R . . 
H16C H 0.9540 0.0640 0.2323 0.364 Uiso 1 1 calc R . . 
C17 C 0.6158(2) 0.4390(4) 0.4215(2) 0.0488(11) Uani 1 1 d . . . 
C18 C 0.6016(3) 0.5708(4) 0.4188(2) 0.0704(14) Uani 1 1 d . . . 
H18A H 0.5783 0.5908 0.3776 0.106 Uiso 1 1 calc R . . 
H18B H 0.6483 0.6116 0.4240 0.106 Uiso 1 1 calc R . . 
H18C H 0.5692 0.5927 0.4530 0.106 Uiso 1 1 calc R . . 
C19 C 0.6519(4) 0.4134(5) 0.4869(2) 0.095(2) Uani 1 1 d . . . 
H19A H 0.6616 0.3313 0.4906 0.143 Uiso 1 1 calc R . . 
H19B H 0.6190 0.4371 0.5204 0.143 Uiso 1 1 calc R . . 
H19C H 0.6982 0.4555 0.4915 0.143 Uiso 1 1 calc R . . 
C20 C 0.5394(3) 0.3846(5) 0.4136(4) 0.109(2) Uani 1 1 d . . . 
H20A H 0.5441 0.3013 0.4144 0.164 Uiso 1 1 calc R . . 
H20B H 0.5166 0.4084 0.3729 0.164 Uiso 1 1 calc R . . 
H20C H 0.5088 0.4095 0.4484 0.164 Uiso 1 1 calc R . . 
C21 C 0.6349(2) 0.0267(4) 0.4036(2) 0.0525(11) Uani 1 1 d . . . 
C22 C 0.6554(7) 0.0541(8) 0.4727(3) 0.183(5) Uani 1 1 d . . . 
H22A H 0.6430 0.1338 0.4817 0.274 Uiso 1 1 calc R . . 
H22B H 0.7082 0.0425 0.4802 0.274 Uiso 1 1 calc R . . 
H22C H 0.6283 0.0037 0.5007 0.274 Uiso 1 1 calc R . . 
C23 C 0.5516(4) 0.0430(7) 0.3900(5) 0.166(4) Uani 1 1 d . . . 
H23A H 0.5382 0.1223 0.3988 0.249 Uiso 1 1 calc R . . 
H23B H 0.5242 -0.0082 0.4174 0.249 Uiso 1 1 calc R . . 
H23C H 0.5399 0.0251 0.3453 0.249 Uiso 1 1 calc R . . 
C24 C 0.6556(4) -0.0981(4) 0.3893(3) 0.102(2) Uani 1 1 d . . . 
H24A H 0.7084 -0.1087 0.3972 0.154 Uiso 1 1 calc R . . 
H24B H 0.6430 -0.1155 0.3447 0.154 Uiso 1 1 calc R . . 
H24C H 0.6286 -0.1493 0.4170 0.154 Uiso 1 1 calc R . . 
C25 C 0.6558(3) 0.5962(4) 0.2361(3) 0.0724(15) Uani 1 1 d . . . 
H25A H 0.6212 0.5349 0.2229 0.087 Uiso 1 1 calc R . . 
H25B H 0.6384 0.6371 0.2740 0.087 Uiso 1 1 calc R . . 
C26 C 0.6749(4) 0.6680(9) 0.1869(5) 0.194(6) Uani 1 1 d . . . 
H26A H 0.6964 0.6152 0.1559 0.233 Uiso 1 1 calc R . . 
H26B H 0.7171 0.7114 0.2055 0.233 Uiso 1 1 calc R . . 
C27 C 0.6384(4) 0.7498(7) 0.1477(5) 0.151(4) Uani 1 1 d . . . 
H27A H 0.6381 0.8228 0.1714 0.181 Uiso 1 1 calc R . . 
H27B H 0.5867 0.7251 0.1420 0.181 Uiso 1 1 calc R . . 
C28 C 0.6661(5) 0.7738(8) 0.0840(4) 0.138(3) Uani 1 1 d . . . 
H28A H 0.6379 0.8366 0.0645 0.207 Uiso 1 1 calc R . . 
H28B H 0.6608 0.7054 0.0574 0.207 Uiso 1 1 calc R . . 
H28C H 0.7180 0.7953 0.0878 0.207 Uiso 1 1 calc R . . 
C29 C 0.8158(3) 0.6065(4) 0.3419(2) 0.0737(15) Uani 1 1 d . . . 
H29A H 0.8462 0.5384 0.3336 0.088 Uiso 1 1 calc R . . 
H29B H 0.8268 0.6661 0.3102 0.088 Uiso 1 1 calc R . . 
C30 C 0.8303(4) 0.6484(6) 0.4059(3) 0.100(2) Uani 1 1 d . . . 
H30A H 0.8481 0.5824 0.4314 0.120 Uiso 1 1 calc R . . 
H30B H 0.7822 0.6701 0.4229 0.120 Uiso 1 1 calc R . . 
C31 C 0.8824(4) 0.7466(5) 0.4209(3) 0.095(2) Uani 1 1 d . . . 
H31A H 0.9280 0.7320 0.3980 0.114 Uiso 1 1 calc R . . 
H31B H 0.8601 0.8166 0.4023 0.114 Uiso 1 1 calc R . . 
C32 C 0.9031(6) 0.7718(9) 0.4854(4) 0.195(5) Uani 1 1 d . . . 
H32A H 0.9368 0.8370 0.4867 0.293 Uiso 1 1 calc R . . 
H32B H 0.9275 0.7052 0.5048 0.293 Uiso 1 1 calc R . . 
H32C H 0.8593 0.7904 0.5091 0.293 Uiso 1 1 calc R . . 
  
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 0.0359(7) 0.0339(7) 0.0265(6) -0.0017(4) 0.0054(5) 0.0009(4) 
Al2 0.0362(7) 0.0322(7) 0.0285(7) 0.0003(4) 0.0063(5) 0.0010(4) 
Li1 0.076(6) 0.120(8) 0.053(5) -0.014(5) 0.007(4) 0.010(5) 
Li2 0.084(6) 0.089(7) 0.066(5) 0.002(5) 0.011(5) -0.011(5) 
Li3 0.075(5) 0.077(6) 0.069(5) -0.001(5) -0.007(4) 0.004(4) 
Li4 0.088(6) 0.076(6) 0.072(6) 0.003(5) 0.004(5) 0.009(5) 
Li5 0.062(8) 0.036(5) 0.062(8) 0.002(8) 0.008(5) -0.006(6)
Li5' 0.062(8) 0.036(5) 0.062(8) 0.002(8) 0.008(5) -0.006(6)  
N1 0.0378(18) 0.0432(19) 0.0283(16) 0.0030(13) 0.0017(14) 0.0056(13) 
N2 0.0366(18) 0.0402(18) 0.0303(16) -0.0024(13) 0.0008(13) -0.0028(13) 
N3 0.117(4) 0.049(2) 0.075(3) 0.004(2) 0.044(3) -0.022(2) 
N4 0.094(3) 0.037(2) 0.069(3) -0.0047(18) 0.037(2) 0.0135(19) 
N5 0.065(2) 0.042(2) 0.045(2) -0.0081(16) 0.0080(16) 0.0122(17) 
N6 0.105(3) 0.036(2) 0.083(3) 0.006(2) 0.047(2) -0.006(2) 
C1 0.042(2) 0.048(2) 0.032(2) 0.0035(17) -0.0026(17) 0.0070(17) 
C2 0.041(3) 0.095(4) 0.063(3) 0.018(3) -0.011(2) -0.003(2) 
C3 0.064(3) 0.059(3) 0.057(3) 0.009(2) -0.005(2) 0.019(2) 
C4 0.070(3) 0.079(3) 0.032(2) -0.003(2) -0.010(2) 0.020(3) 
C5 0.042(2) 0.051(3) 0.034(2) -0.0029(18) -0.0027(17) -0.0038(18) 
C6 0.070(3) 0.100(4) 0.034(2) 0.002(2) -0.011(2) -0.018(3) 
C7 0.061(3) 0.067(3) 0.073(3) -0.020(3) -0.008(2) -0.015(2) 
C8 0.040(2) 0.079(3) 0.061(3) -0.012(2) -0.006(2) -0.004(2) 
C9 0.060(3) 0.051(3) 0.047(2) 0.009(2) 0.017(2) -0.005(2) 
C10 0.474(19) 0.096(6) 0.050(4) 0.006(4) -0.017(7) -0.096(8) 
C11 0.078(5) 0.093(6) 0.55(2) 0.106(9) 0.085(9) 0.010(4) 
C12 0.090(4) 0.059(3) 0.072(3) 0.012(3) 0.022(3) -0.020(3) 
C13 0.068(3) 0.041(2) 0.075(3) -0.016(2) 0.026(2) 0.001(2) 
C14 0.114(5) 0.043(3) 0.121(5) -0.012(3) 0.038(4) 0.010(3) 
C15 0.57(2) 0.102(6) 0.043(4) -0.010(4) -0.010(7) -0.081(9) 
C16 0.061(4) 0.072(5) 0.60(2) 0.023(9) 0.089(8) 0.008(4) 
C17 0.050(2) 0.045(2) 0.053(3) -0.013(2) 0.0143(19) 0.0067(19) 
C18 0.083(4) 0.056(3) 0.074(3) -0.015(3) 0.022(3) 0.021(2) 
C19 0.159(6) 0.085(4) 0.043(3) -0.003(3) 0.018(3) 0.033(4) 
C20 0.064(4) 0.094(5) 0.171(7) -0.058(4) 0.040(4) -0.010(3) 
C21 0.061(3) 0.041(2) 0.056(3) 0.010(2) 0.008(2) -0.009(2) 
C22 0.366(15) 0.127(7) 0.054(4) 0.008(4) -0.019(6) 0.031(8) 
C23 0.072(5) 0.128(7) 0.300(13) -0.069(7) 0.030(6) -0.020(4) 
C24 0.143(6) 0.042(3) 0.124(5) 0.012(3) 0.043(4) -0.001(3) 
C25 0.087(4) 0.051(3) 0.079(4) 0.023(3) 0.004(3) 0.002(3) 
C26 0.092(5) 0.233(11) 0.255(11) 0.190(10) -0.033(6) -0.028(6) 
C27 0.088(5) 0.172(8) 0.191(9) 0.131(7) -0.038(5) -0.025(4) 
C28 0.157(8) 0.161(8) 0.095(6) 0.004(5) -0.017(5) 0.014(6) 
C29 0.112(4) 0.052(3) 0.058(3) -0.014(2) 0.012(3) -0.027(3) 
C30 0.137(5) 0.090(4) 0.072(4) -0.011(3) -0.006(3) -0.045(4) 
C31 0.100(5) 0.096(5) 0.088(4) -0.036(3) 0.001(3) -0.036(3) 
C32 0.254(12) 0.240(12) 0.089(6) -0.003(6) -0.040(7) -0.129(9) 
  
_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 N3 1.847(4) . ? 
Al1 N4 1.873(4) . ? 
Al1 N1 1.876(3) . ? 
Al1 N2 1.880(3) . ? 
Al1 Al2 2.7206(15) . ? 
Al2 N5 1.833(3) . ? 
Al2 N6 1.884(4) . ? 
Al2 N2 1.889(3) . ? 
Al2 N1 1.895(3) . ? 
N1 C1 1.487(5) . ? 
N2 C5 1.493(5) . ? 
N3 C9 1.425(5) . ? 
N4 C13 1.442(5) . ? 
N5 C17 1.465(5) . ? 
N6 C21 1.428(5) . ? 
C1 C2 1.513(6) . ? 
C1 C3 1.528(5) . ? 
C1 C4 1.540(5) . ? 
C5 C8 1.520(6) . ? 
C5 C7 1.524(6) . ? 
C5 C6 1.532(6) . ? 
C9 C11 1.440(8) . ? 
C9 C10 1.485(8) . ? 
C9 C12 1.532(6) . ? 
C13 C15 1.465(8) . ? 
C13 C16 1.504(9) . ? 
C13 C14 1.526(6) . ? 
C17 C20 1.505(6) . ? 
C17 C19 1.504(6) . ? 
C17 C18 1.534(6) . ? 
C21 C22 1.492(8) . ? 
C21 C24 1.510(6) . ? 
C21 C23 1.517(8) . ? 
C25 C26 1.359(8) . ? 
C26 C27 1.387(8) . ? 
C27 C28 1.445(10) . ? 
C29 C30 1.419(6) . ? 
C30 C31 1.488(7) . ? 
C31 C32 1.399(9) . ? 
  
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 
N3 Al1 N4 127.90(19) . . ? 
N3 Al1 N1 110.39(17) . . ? 
N4 Al1 N1 104.76(16) . . ? 
N3 Al1 N2 112.93(18) . . ? 
N4 Al1 N2 105.40(16) . . ? 
N1 Al1 N2 87.96(13) . . ? 
N3 Al1 Al2 122.67(14) . . ? 
N4 Al1 Al2 109.38(12) . . ? 
N1 Al1 Al2 44.10(10) . . ? 
N2 Al1 Al2 43.92(9) . . ? 
N5 Al2 N6 134.80(17) . . ? 
N5 Al2 N2 106.78(14) . . ? 
N6 Al2 N2 104.33(16) . . ? 
N5 Al2 N1 108.07(15) . . ? 
N6 Al2 N1 105.44(16) . . ? 
N2 Al2 N1 87.14(13) . . ? 
N5 Al2 Al1 116.20(12) . . ? 
N6 Al2 Al1 108.97(12) . . ? 
N2 Al2 Al1 43.66(10) . . ? 
N1 Al2 Al1 43.54(9) . . ? 
C1 N1 Al1 132.6(2) . . ? 
C1 N1 Al2 131.6(2) . . ? 
Al1 N1 Al2 92.36(14) . . ? 
C5 N2 Al1 132.9(2) . . ? 
C5 N2 Al2 131.5(2) . . ? 
Al1 N2 Al2 92.42(14) . . ? 
C9 N3 Al1 141.4(3) . . ? 
C13 N4 Al1 144.5(3) . . ? 
C17 N5 Al2 134.2(3) . . ? 
C21 N6 Al2 145.9(3) . . ? 
N1 C1 C2 110.8(3) . . ? 
N1 C1 C3 113.2(3) . . ? 
C2 C1 C3 107.5(4) . . ? 
N1 C1 C4 110.7(3) . . ? 
C2 C1 C4 108.6(4) . . ? 
C3 C1 C4 105.7(3) . . ? 
N2 C5 C8 111.2(3) . . ? 
N2 C5 C7 112.7(3) . . ? 
C8 C5 C7 106.7(4) . . ? 
N2 C5 C6 111.0(3) . . ? 
C8 C5 C6 108.3(4) . . ? 
C7 C5 C6 106.7(4) . . ? 
N3 C9 C11 110.9(6) . . ? 
N3 C9 C10 106.6(5) . . ? 
C11 C9 C10 112.1(8) . . ? 
N3 C9 C12 113.2(4) . . ? 
C11 C9 C12 107.1(5) . . ? 
C10 C9 C12 106.9(4) . . ? 
N4 C13 C15 110.8(6) . . ? 
N4 C13 C16 106.5(6) . . ? 
C15 C13 C16 113.2(8) . . ? 
N4 C13 C14 109.5(4) . . ? 
C15 C13 C14 108.6(5) . . ? 
C16 C13 C14 108.2(5) . . ? 
N5 C17 C20 110.7(4) . . ? 
N5 C17 C19 110.5(4) . . ? 
C20 C17 C19 112.1(5) . . ? 
N5 C17 C18 111.6(4) . . ? 
C20 C17 C18 104.8(4) . . ? 
C19 C17 C18 106.9(4) . . ? 
N6 C21 C22 109.1(5) . . ? 
N6 C21 C24 109.4(4) . . ? 
C22 C21 C24 109.4(5) . . ? 
N6 C21 C23 108.8(5) . . ? 
C22 C21 C23 111.0(6) . . ? 
C24 C21 C23 109.1(5) . . ? 
C26 C25 Li1 89.4(5) . . ? 
C25 C26 C27 136.0(8) . . ? 
C26 C27 C28 119.3(9) . . ? 
C30 C29 Li2 105.8(4) . . ? 
C29 C30 C31 122.9(5) . . ? 
C32 C31 C30 119.9(6) . . ? 
  
_diffrn_measured_fraction_theta_max    1.000 
_diffrn_reflns_theta_full              23.50 
_diffrn_measured_fraction_theta_full   1.000 
_refine_diff_density_max    0.791 
_refine_diff_density_min   -0.336 
_refine_diff_density_rms    0.073