# Supplementary Material (ESI) for ChemComm
# This journal is © The Royal Society of Chemistry 1999
# CCDC Number: 182/1334 
data_z 
  
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C20 H66 Al4 N20' 
_chemical_formula_weight          694.85 
_chemical_melting_point           ? 
_chemical_compound_source         ? 
  
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' 
 '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            Triclinic 
_symmetry_space_group_name_H-M    P-1 
  
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
  
_cell_length_a                    9.1066(3) 
_cell_length_b                    10.8316(7) 
_cell_length_c                    11.8213(8) 
_cell_angle_alpha                 69.101(3) 
_cell_angle_beta                  70.496(4) 
_cell_angle_gamma                 78.967(4) 
_cell_volume                      1023.36(10) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     213(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             colorless 
_exptl_crystal_size_max           0.05 
_exptl_crystal_size_mid           0.1 
_exptl_crystal_size_min           0.1 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.127 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              378 
_exptl_absorpt_coefficient_mu     0.154 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       213(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        'Siemens P4' 
_diffrn_measurement_method        '\w scans' 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             6473 
_diffrn_reflns_av_R_equivalents   0.0315 
_diffrn_reflns_av_sigmaI/netI     0.0749 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -13 
_diffrn_reflns_limit_k_max        10 
_diffrn_reflns_limit_l_min        -14 
_diffrn_reflns_limit_l_max        11 
_diffrn_reflns_theta_min          1.93 
_diffrn_reflns_theta_max          27.53 
_reflns_number_total              4139 
_reflns_number_observed           2544 
_reflns_observed_criterion        >2sigma(I) 
  
_computing_data_collection        'Siemens XSCANS' 
_computing_cell_refinement        'Siemens XSCANS' 
_computing_data_reduction         'Siemens SHELXTL' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL' 
  
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses 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 observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0673P)^2^+0.3733P] 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     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          4139 
_refine_ls_number_parameters      239 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1096 
_refine_ls_R_factor_obs           0.0566 
_refine_ls_wR_factor_all          0.1538 
_refine_ls_wR_factor_obs          0.1275 
_refine_ls_goodness_of_fit_all    1.011 
_refine_ls_goodness_of_fit_obs    1.084 
_refine_ls_restrained_S_all       1.011 
_refine_ls_restrained_S_obs       1.084 
_refine_ls_shift/esd_max          0.000 
_refine_ls_shift/esd_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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Al1 Al 0.50438(10) 0.36127(8) 0.05869(8) 0.0293(2) Uani 1 d . . 
Al2 Al 0.36641(10) 0.43796(9) 0.28245(8) 0.0339(3) Uani 1 d . . 
N5 N 0.5038(3) 0.4979(2) -0.1185(2) 0.0302(5) Uani 1 d . . 
N1 N 0.3665(3) 0.2849(2) 0.2290(2) 0.0345(6) Uani 1 d . . 
N6 N 0.3830(3) 0.4008(2) -0.0608(2) 0.0322(6) Uani 1 d . . 
N3 N 0.6631(3) 0.2397(2) 0.0309(2) 0.0390(6) Uani 1 d . . 
H3A H 0.7258(3) 0.2519(2) -0.0454(2) 0.047 Uiso 1 calc R . 
N7 N 0.1900(3) 0.5397(3) 0.3277(2) 0.0450(7) Uani 1 d . . 
H7A H 0.1475(3) 0.5252(3) 0.4085(2) 0.054 Uiso 1 calc R . 
N8 N 0.1124(3) 0.6404(3) 0.2474(2) 0.0437(7) Uani 1 d . . 
N4 N 0.6904(3) 0.1233(2) 0.1298(2) 0.0424(7) Uani 1 d . . 
N2 N 0.2224(3) 0.2340(3) 0.2403(3) 0.0457(7) Uani 1 d . . 
N10 N 0.5298(4) 0.2512(3) 0.4437(3) 0.0564(8) Uani 1 d . . 
C5 C 0.4075(4) 0.3178(3) -0.1414(3) 0.0466(9) Uani 1 d . . 
H5A H 0.3309(15) 0.2525(13) -0.1020(9) 0.051(10) Uiso 1 calc R . 
H5B H 0.5118(9) 0.2731(15) -0.1519(15) 0.053(10) Uiso 1 calc R . 
H5C H 0.3959(22) 0.3731(4) -0.2235(7) 0.056(10) Uiso 1 calc R . 
C6 C 0.2236(3) 0.4673(3) -0.0422(3) 0.0423(8) Uani 1 d . . 
H6A H 0.1480(3) 0.4011(3) -0.0002(15) 0.038(8) Uiso 1 calc R . 
H6B H 0.2090(7) 0.5211(14) -0.1237(3) 0.054(10) Uiso 1 calc R . 
H6C H 0.2090(8) 0.5234(14) 0.0095(14) 0.042(9) Uiso 1 calc R . 
C2 C 0.2626(5) 0.1152(4) 0.2026(4) 0.0587(10) Uani 1 d . . 
H2A H 0.1683(5) 0.0835(12) 0.2056(19) 0.056(10) Uiso 1 calc R . 
H2B H 0.3137(22) 0.0472(8) 0.2600(12) 0.077(13) Uiso 1 calc R . 
H2C H 0.3327(20) 0.1354(6) 0.1172(8) 0.064(12) Uiso 1 calc R . 
C3 C 0.7179(5) 0.0082(3) 0.0884(4) 0.0619(11) Uani 1 d . . 
H3B H 0.7382(26) -0.0703(4) 0.1553(9) 0.079(13) Uiso 1 calc R . 
H3C H 0.8075(17) 0.0190(10) 0.0137(13) 0.078(13) Uiso 1 calc R . 
H3D H 0.6265(11) -0.0012(13) 0.0684(20) 0.064(12) Uiso 1 calc R . 
C1 C 0.1266(4) 0.2000(4) 0.3717(4) 0.0666(12) Uani 1 d . . 
H1A H 0.1012(21) 0.2783(6) 0.3984(7) 0.071(12) Uiso 1 calc R . 
H1B H 0.1838(10) 0.1325(16) 0.4244(4) 0.067(13) Uiso 1 calc R . 
H1C H 0.0310(12) 0.1664(20) 0.3797(5) 0.076(13) Uiso 1 calc R . 
C4 C 0.8223(5) 0.1351(4) 0.1661(4) 0.0703(12) Uani 1 d . . 
H4A H 0.8421(16) 0.0540(9) 0.2307(15) 0.062(11) Uiso 1 calc R . 
H4B H 0.7996(12) 0.2090(14) 0.1992(20) 0.099(16) Uiso 1 calc R . 
H4C H 0.9139(8) 0.1503(22) 0.0929(6) 0.073(14) Uiso 1 calc R . 
C7 C 0.0853(6) 0.7611(4) 0.2810(4) 0.0743(13) Uani 1 d . . 
H7B H 0.0367(31) 0.8311(9) 0.2233(17) 0.129(20) Uiso 1 calc R . 
H7C H 0.1842(7) 0.7873(16) 0.2754(26) 0.113(20) Uiso 1 calc R . 
H7D H 0.0170(27) 0.7454(9) 0.3668(10) 0.087(14) Uiso 1 calc R . 
C8 C -0.0333(5) 0.5990(6) 0.2564(4) 0.0804(14) Uani 1 d . . 
H8A H -0.0803(16) 0.6658(13) 0.1954(18) 0.109(17) Uiso 1 calc R . 
H8B H -0.1036(12) 0.5877(26) 0.3410(9) 0.098(15) Uiso 1 calc R . 
H8C H -0.0143(6) 0.5155(14) 0.2388(25) 0.099(18) Uiso 1 calc R . 
C9 C 0.6800(5) 0.2690(6) 0.4516(5) 0.100(2) Uani 1 d . . 
H9A H 0.7441(14) 0.1854(9) 0.4616(27) 0.141(23) Uiso 1 calc R . 
H9B H 0.6637(6) 0.2983(28) 0.5238(17) 0.109(19) Uiso 1 calc R . 
H9C H 0.7323(16) 0.3350(21) 0.3748(13) 0.090(16) Uiso 1 calc R . 
C10 C 0.4488(6) 0.1604(5) 0.5622(5) 0.0845(14) Uani 1 d . . 
H10A H 0.4368(30) 0.1947(15) 0.6304(5) 0.167(28) Uiso 1 calc R . 
H10B H 0.5085(17) 0.0748(10) 0.5765(14) 0.109(17) Uiso 1 calc R . 
H10C H 0.3465(14) 0.1506(22) 0.5593(11) 0.083(15) Uiso 1 calc R . 
N9 N 0.4403(3) 0.3748(3) 0.4180(3) 0.0486(7) Uani 1 d . . 
H9A H 0.4206(3) 0.4213(3) 0.4689(3) 0.058 Uiso 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 0.0294(5) 0.0277(5) 0.0339(5) -0.0131(4) -0.0114(4) 0.0008(4) 
Al2 0.0337(5) 0.0365(5) 0.0321(5) -0.0133(4) -0.0099(4) 0.0012(4) 
N5 0.0313(13) 0.0309(13) 0.0335(13) -0.0144(11) -0.0111(11) -0.0027(10) 
N1 0.0309(14) 0.0357(14) 0.0383(14) -0.0129(12) -0.0087(11) -0.0060(11) 
N6 0.0332(14) 0.0284(13) 0.0410(14) -0.0135(11) -0.0140(11) -0.0054(11) 
N3 0.042(2) 0.0334(14) 0.0372(15) -0.0134(12) -0.0086(12) 0.0072(11) 
N7 0.042(2) 0.054(2) 0.0329(15) -0.0166(13) -0.0086(12) 0.0102(13) 
N8 0.036(2) 0.053(2) 0.040(2) -0.0178(13) -0.0137(12) 0.0112(13) 
N4 0.050(2) 0.0306(14) 0.046(2) -0.0125(12) -0.0196(13) 0.0092(12) 
N2 0.038(2) 0.048(2) 0.052(2) -0.0147(14) -0.0097(13) -0.0138(13) 
N10 0.060(2) 0.065(2) 0.044(2) -0.019(2) -0.025(2) 0.019(2) 
C5 0.062(2) 0.037(2) 0.054(2) -0.021(2) -0.024(2) -0.007(2) 
C6 0.033(2) 0.043(2) 0.056(2) -0.014(2) -0.019(2) -0.0043(15) 
C2 0.062(3) 0.055(2) 0.066(3) -0.019(2) -0.016(2) -0.026(2) 
C3 0.081(3) 0.035(2) 0.071(3) -0.021(2) -0.024(3) 0.003(2) 
C1 0.049(2) 0.071(3) 0.067(3) -0.021(2) 0.009(2) -0.025(2) 
C4 0.079(3) 0.059(3) 0.088(3) -0.023(2) -0.054(3) 0.017(2) 
C7 0.086(4) 0.063(3) 0.066(3) -0.033(2) -0.015(3) 0.024(3) 
C8 0.043(2) 0.131(5) 0.071(3) -0.037(3) -0.021(2) 0.002(3) 
C9 0.060(3) 0.141(5) 0.088(4) -0.020(4) -0.036(3) 0.012(3) 
C10 0.103(4) 0.067(3) 0.080(4) -0.003(3) -0.046(3) -0.005(3) 
N9 0.060(2) 0.049(2) 0.044(2) -0.0211(14) -0.0256(14) 0.0107(14) 
  
_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 1.787(2) . ? 
Al1 N5 1.877(2) 2_665 ? 
Al1 N6 1.957(2) . ? 
Al1 N1 1.959(3) . ? 
Al1 N5 2.091(3) . ? 
Al1 Al1 2.823(2) 2_665 ? 
Al1 Al2 2.8660(12) . ? 
Al2 N7 1.803(3) . ? 
Al2 N9 1.803(3) . ? 
Al2 N5 1.860(2) 2_665 ? 
Al2 N1 1.973(2) . ? 
N5 N6 1.488(3) . ? 
N5 Al2 1.860(2) 2_665 ? 
N5 Al1 1.877(2) 2_665 ? 
N1 N2 1.467(3) . ? 
N6 C5 1.469(3) . ? 
N6 C6 1.475(4) . ? 
N3 N4 1.429(3) . ? 
N7 N8 1.416(3) . ? 
N8 C8 1.440(5) . ? 
N8 C7 1.452(4) . ? 
N4 C4 1.444(4) . ? 
N4 C3 1.446(4) . ? 
N2 C2 1.453(4) . ? 
N2 C1 1.455(4) . ? 
N10 N9 1.416(4) . ? 
N10 C10 1.442(5) . ? 
N10 C9 1.455(5) . ? 
  
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 N5 128.09(12) . 2_665 ? 
N3 Al1 N6 110.90(11) . . ? 
N5 Al1 N6 113.73(10) 2_665 . ? 
N3 Al1 N1 107.29(11) . . ? 
N5 Al1 N1 83.09(10) 2_665 . ? 
N6 Al1 N1 107.68(10) . . ? 
N3 Al1 N5 106.43(11) . . ? 
N5 Al1 N5 89.43(10) 2_665 . ? 
N6 Al1 N5 42.97(9) . . ? 
N1 Al1 N5 142.17(10) . . ? 
N3 Al1 Al1 128.29(10) . 2_665 ? 
N5 Al1 Al1 47.77(8) 2_665 2_665 ? 
N6 Al1 Al1 74.08(8) . 2_665 ? 
N1 Al1 Al1 120.32(8) . 2_665 ? 
N5 Al1 Al1 41.67(6) . 2_665 ? 
N3 Al1 Al2 128.06(9) . . ? 
N5 Al1 Al2 39.70(8) 2_665 . ? 
N6 Al1 Al2 118.41(8) . . ? 
N1 Al1 Al2 43.39(7) . . ? 
N5 Al1 Al2 120.18(7) . . ? 
Al1 Al1 Al2 81.99(4) 2_665 . ? 
N7 Al2 N9 105.46(13) . . ? 
N7 Al2 N5 116.80(12) . 2_665 ? 
N9 Al2 N5 122.14(12) . 2_665 ? 
N7 Al2 N1 121.93(12) . . ? 
N9 Al2 N1 106.76(12) . . ? 
N5 Al2 N1 83.14(10) 2_665 . ? 
N7 Al2 Al1 130.90(9) . . ? 
N9 Al2 Al1 123.43(9) . . ? 
N5 Al2 Al1 40.14(7) 2_665 . ? 
N1 Al2 Al1 43.01(7) . . ? 
N6 N5 Al2 132.2(2) . 2_665 ? 
N6 N5 Al1 122.9(2) . 2_665 ? 
Al2 N5 Al1 100.16(11) 2_665 2_665 ? 
N6 N5 Al1 63.72(13) . . ? 
Al2 N5 Al1 141.68(13) 2_665 . ? 
Al1 N5 Al1 90.57(10) 2_665 . ? 
N2 N1 Al1 117.8(2) . . ? 
N2 N1 Al2 122.8(2) . . ? 
Al1 N1 Al2 93.60(11) . . ? 
C5 N6 C6 109.9(2) . . ? 
C5 N6 N5 109.6(2) . . ? 
C6 N6 N5 111.7(2) . . ? 
C5 N6 Al1 120.9(2) . . ? 
C6 N6 Al1 123.8(2) . . ? 
N5 N6 Al1 73.31(13) . . ? 
N4 N3 Al1 122.2(2) . . ? 
N8 N7 Al2 127.8(2) . . ? 
N7 N8 C8 110.7(3) . . ? 
N7 N8 C7 109.6(3) . . ? 
C8 N8 C7 110.4(3) . . ? 
N3 N4 C4 110.4(3) . . ? 
N3 N4 C3 109.8(3) . . ? 
C4 N4 C3 110.2(3) . . ? 
C2 N2 C1 108.8(3) . . ? 
C2 N2 N1 108.9(2) . . ? 
C1 N2 N1 109.1(3) . . ? 
N9 N10 C10 110.2(3) . . ? 
N9 N10 C9 110.0(4) . . ? 
C10 N10 C9 108.7(4) . . ? 
N10 N9 Al2 121.6(2) . . ? 
  
_refine_diff_density_max    0.617 
_refine_diff_density_min   -0.260 
_refine_diff_density_rms    0.054