# Supplementary Material (ESI) for ChemComm
# This journal is © The Royal Society of Chemistry 2001
# CCDC Number: 182/1888

data_zeel

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
  ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
  'C25 H36 Al2 N2'
_chemical_formula_weight          418.52

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                    7.1810(19)
_cell_length_b                    12.269(4)
_cell_length_c                    15.442(5)
_cell_angle_alpha                 71.251(5)
_cell_angle_beta                  83.454(6)
_cell_angle_gamma                 84.585(6)
_cell_volume                      1277.5(7)
_cell_formula_units_Z             2
_cell_measurement_temperature     295(2)
_cell_measurement_reflns_used     609
_cell_measurement_theta_min       3
_cell_measurement_theta_max       20

_exptl_crystal_description        'rods'
_exptl_crystal_colour             colorless
_exptl_crystal_size_max           0.20
_exptl_crystal_size_mid           0.10
_exptl_crystal_size_min           0.10
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.088
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              452
_exptl_absorpt_coefficient_mu     0.126
_exptl_absorpt_correction_type    Multi-scan
_exptl_absorpt_correction_T_min   0.9752
_exptl_absorpt_correction_T_max   0.9875
_exptl_absorpt_process_details    ?

_exptl_special_details
;
  ?
;

_diffrn_ambient_temperature       295(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   ?
_diffrn_measurement_method        'SMART CCD'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             9276
_diffrn_reflns_av_R_equivalents   0.050
_diffrn_reflns_av_sigmaI/netI     0.3413
_diffrn_reflns_limit_h_min        -9
_diffrn_reflns_limit_h_max        9
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        0
_diffrn_reflns_limit_l_max        20
_diffrn_reflns_theta_min          1.76
_diffrn_reflns_theta_max          28.32
_reflns_number_total              5850
_reflns_number_gt                 1433
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        'Bruker SMART'
_computing_cell_refinement        'Bruker SAINT'
_computing_data_reduction         'Bruker SAINT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     SHELXTL-Plus
_computing_publication_material   SHELXL-93

_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^)+(0.0274P)^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      SHELXL
_refine_ls_extinction_coef        0.0059(6)
_refine_ls_extinction_expression
  'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_number_reflns          5850
_refine_ls_number_parameters      396
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.2215
_refine_ls_R_factor_gt            0.0392
_refine_ls_wR_factor_ref          0.0808
_refine_ls_wR_factor_gt           0.0615
_refine_ls_goodness_of_fit_ref    0.597
_refine_ls_restrained_S_all       0.597
_refine_ls_shift/su_max           0.214
_refine_ls_shift/su_mean          0.011

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 0.89592(11) 0.53406(7) 0.26460(6) 0.0530(3) Uani 1 1 d . . .
Al2 Al 0.92188(11) 0.27253(8) 0.34994(6) 0.0570(3) Uani 1 1 d . . .
N1 N 0.8051(3) 0.4474(2) 0.19537(15) 0.0438(6) Uani 1 1 d . . .
N2 N 0.8198(3) 0.3290(2) 0.23166(14) 0.0490(6) Uani 1 1 d . . .
C1 C 0.7388(3) 0.4744(3) 0.1118(2) 0.0468(8) Uani 1 1 d . . .
C2 C 0.7133(4) 0.3740(3) 0.0938(2) 0.0536(9) Uani 1 1 d . . .
C3 C 0.7617(3) 0.2850(3) 0.1709(2) 0.0494(8) Uani 1 1 d . . .
C4 C 0.7053(4) 0.5949(3) 0.0553(2) 0.0479(8) Uani 1 1 d . . .
C5 C 0.6018(5) 0.6742(3) 0.0902(3) 0.0620(10) Uani 1 1 d . . .
C6 C 0.5691(5) 0.7892(4) 0.0388(3) 0.0769(11) Uani 1 1 d . . .
C7 C 0.6443(6) 0.8222(4) -0.0519(3) 0.0795(12) Uani 1 1 d . . .
C8 C 0.7446(6) 0.7468(4) -0.0879(3) 0.0814(12) Uani 1 1 d . . .
C9 C 0.7756(4) 0.6330(3) -0.0365(2) 0.0620(9) Uani 1 1 d . . .
C10 C 0.7524(4) 0.1606(3) 0.1883(3) 0.0599(9) Uani 1 1 d . . .
C11 C 0.6697(5) 0.0916(4) 0.2703(3) 0.0799(11) Uani 1 1 d . . .
C12 C 0.6548(7) -0.0265(5) 0.2848(4) 0.1093(15) Uani 1 1 d . . .
C13 C 0.7163(7) -0.0718(5) 0.2178(5) 0.1153(16) Uani 1 1 d . . .
C14 C 0.7996(7) -0.0073(5) 0.1363(5) 0.1080(15) Uani 1 1 d . . .
C15 C 0.8149(5) 0.1108(4) 0.1216(3) 0.0829(12) Uani 1 1 d . . .
C16 C 0.6980(5) 0.5756(4) 0.3472(3) 0.0662(11) Uani 1 1 d . . .
C17 C 0.7509(9) 0.6018(6) 0.4290(4) 0.0989(16) Uani 1 1 d . . .
C18 C 1.0474(5) 0.6578(3) 0.1819(3) 0.0683(10) Uani 1 1 d . . .
C19 C 1.1515(7) 0.7214(4) 0.2307(3) 0.0902(13) Uani 1 1 d . . .
C20 C 0.7211(5) 0.2550(4) 0.4485(2) 0.0712(11) Uani 1 1 d . . .
C21 C 0.7717(8) 0.2457(5) 0.5429(3) 0.1098(17) Uani 1 1 d . . .
C22 C 1.0987(6) 0.1401(3) 0.3595(3) 0.0725(11) Uani 1 1 d . . .
C23 C 1.2196(8) 0.1055(5) 0.4418(3) 0.0944(14) Uani 1 1 d . . .
C24 C 1.0967(4) 0.4096(4) 0.3403(3) 0.0573(10) Uani 1 1 d . . .
C25 C 1.2836(4) 0.4020(2) 0.28283(19) 0.0801(10) Uani 1 1 d . . .
H25A H 1.3012 0.3277 0.2739 0.096 Uiso 1 1 calc R . .
H25B H 1.3849 0.4125 0.3144 0.096 Uiso 1 1 calc R . .
H25C H 1.2817 0.4610 0.2243 0.096 Uiso 1 1 calc R . .
H1 H 0.661(3) 0.3670(18) 0.0423(16) 0.059(9) Uiso 1 1 d . . .
H5 H 0.561(3) 0.6530(19) 0.1489(15) 0.041(9) Uiso 1 1 d . . .
H6 H 0.492(4) 0.842(3) 0.068(2) 0.131(16) Uiso 1 1 d . . .
H7 H 0.612(3) 0.904(2) -0.0877(17) 0.075(10) Uiso 1 1 d . . .
H8 H 0.797(4) 0.772(3) -0.150(2) 0.131(16) Uiso 1 1 d . . .
H9 H 0.853(3) 0.5754(19) -0.0598(15) 0.053(9) Uiso 1 1 d . . .
H11 H 0.614(3) 0.134(2) 0.3135(16) 0.059(10) Uiso 1 1 d . . .
H12 H 0.606(5) -0.058(3) 0.345(2) 0.128(18) Uiso 1 1 d . . .
H13 H 0.726(5) -0.159(3) 0.225(3) 0.162(18) Uiso 1 1 d . . .
H14 H 0.856(4) -0.044(3) 0.091(2) 0.108(14) Uiso 1 1 d . . .
H15 H 0.873(3) 0.150(2) 0.0686(15) 0.039(9) Uiso 1 1 d . . .
H16A H 0.633(3) 0.6353(19) 0.3170(16) 0.048(10) Uiso 1 1 d . . .
H16B H 0.605(3) 0.527(2) 0.3627(16) 0.059(11) Uiso 1 1 d . . .
H17A H 0.831(4) 0.670(3) 0.414(2) 0.107(16) Uiso 1 1 d . . .
H17B H 0.822(4) 0.535(3) 0.465(2) 0.128(18) Uiso 1 1 d . . .
H17C H 0.665(4) 0.628(3) 0.461(2) 0.122(18) Uiso 1 1 d . . .
H18A H 1.126(3) 0.631(2) 0.1408(16) 0.064(11) Uiso 1 1 d . . .
H18B H 0.941(3) 0.712(2) 0.1511(17) 0.081(11) Uiso 1 1 d . . .
H19A H 1.216(4) 0.789(3) 0.190(2) 0.118(15) Uiso 1 1 d . . .
H19B H 1.259(4) 0.669(3) 0.266(2) 0.126(15) Uiso 1 1 d . . .
H19C H 1.041(5) 0.767(3) 0.261(2) 0.18(2) Uiso 1 1 d . . .
H20A H 0.614(3) 0.311(2) 0.4294(16) 0.066(10) Uiso 1 1 d . . .
H20B H 0.653(4) 0.191(2) 0.452(2) 0.112(15) Uiso 1 1 d . . .
H21A H 0.680(4) 0.237(2) 0.591(2) 0.106(13) Uiso 1 1 d . . .
H21B H 0.877(5) 0.190(3) 0.559(2) 0.132(18) Uiso 1 1 d . . .
H12C H 0.797(10) 0.353(7) 0.523(5) 0.45(5) Uiso 1 1 d . . .
H22A H 1.190(4) 0.144(2) 0.3094(19) 0.085(13) Uiso 1 1 d . . .
H22B H 1.035(4) 0.075(2) 0.364(2) 0.113(15) Uiso 1 1 d . . .
H23A H 1.292(4) 0.170(3) 0.445(2) 0.134(18) Uiso 1 1 d . . .
H23B H 1.289(4) 0.033(3) 0.452(2) 0.114(15) Uiso 1 1 d . . .
H23C H 1.125(4) 0.102(2) 0.492(2) 0.098(15) Uiso 1 1 d . . .
H24A H 1.098(3) 0.478(2) 0.3584(17) 0.072(11) Uiso 1 1 d . . .
H24B H 1.091(4) 0.365(2) 0.3954(18) 0.070(12) 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 0.0574(6) 0.0618(7) 0.0424(6) -0.0177(5) -0.0097(5) -0.0057(5)
Al2 0.0597(6) 0.0642(7) 0.0424(6) -0.0079(5) -0.0108(5) -0.0042(5)
N1 0.0540(14) 0.0431(17) 0.0346(16) -0.0101(13) -0.0123(12) -0.0016(13)
N2 0.0585(15) 0.0512(18) 0.0398(16) -0.0142(15) -0.0142(12) -0.0047(14)
C1 0.0484(18) 0.052(2) 0.038(2) -0.0093(19) -0.0119(16) 0.0001(17)
C2 0.057(2) 0.068(3) 0.043(2) -0.023(2) -0.0135(18) -0.0062(19)
C3 0.0512(18) 0.049(2) 0.047(2) -0.013(2) -0.0088(17) -0.0060(18)
C4 0.0461(19) 0.059(3) 0.040(2) -0.018(2) -0.0082(17) 0.0028(18)
C5 0.079(3) 0.064(3) 0.040(3) -0.010(2) -0.008(2) -0.002(2)
C6 0.091(3) 0.070(3) 0.068(3) -0.018(3) -0.018(3) 0.008(3)
C7 0.091(3) 0.056(3) 0.078(4) 0.001(3) -0.020(3) -0.001(3)
C8 0.072(3) 0.102(4) 0.052(3) 0.002(3) -0.009(2) -0.006(3)
C9 0.061(2) 0.073(3) 0.047(3) -0.017(2) -0.004(2) 0.009(2)
C10 0.063(2) 0.060(3) 0.062(3) -0.025(2) -0.010(2) -0.003(2)
C11 0.093(3) 0.057(3) 0.095(4) -0.029(3) -0.011(3) -0.009(3)
C12 0.129(4) 0.093(5) 0.097(5) -0.015(4) -0.006(4) -0.024(3)
C13 0.149(4) 0.073(5) 0.127(5) -0.032(4) -0.021(4) -0.006(3)
C14 0.135(4) 0.079(4) 0.127(5) -0.057(4) -0.017(4) 0.005(3)
C15 0.089(3) 0.074(4) 0.089(4) -0.031(3) 0.003(3) -0.015(3)
C16 0.069(3) 0.075(3) 0.063(3) -0.033(2) -0.013(2) 0.002(3)
C17 0.095(4) 0.143(5) 0.080(4) -0.068(4) -0.013(3) 0.007(4)
C18 0.070(3) 0.073(3) 0.070(3) -0.029(2) -0.011(2) -0.012(2)
C19 0.081(3) 0.084(3) 0.113(4) -0.037(3) -0.005(3) -0.024(3)
C20 0.065(2) 0.090(3) 0.051(3) -0.011(2) -0.006(2) -0.007(3)
C21 0.107(4) 0.175(6) 0.039(3) -0.028(3) 0.007(3) -0.007(4)
C22 0.074(3) 0.074(3) 0.061(3) -0.009(2) -0.014(2) 0.005(2)
C23 0.084(3) 0.094(4) 0.082(4) 0.005(3) -0.025(3) 0.009(3)
C24 0.061(2) 0.069(3) 0.040(2) -0.013(2) -0.008(2) -0.004(2)
C25 0.062(2) 0.090(3) 0.083(3) -0.017(2) -0.0067(19) -0.0104(18)

_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 N1 1.928(2) . ?
Al1 C16 1.942(4) . ?
Al1 C18 1.967(3) . ?
Al1 C24 2.144(4) . ?
Al2 N2 1.936(2) . ?
Al2 C22 1.942(4) . ?
Al2 C20 1.947(3) . ?
Al2 C24 2.150(4) . ?
N1 C1 1.355(3) . ?
N1 N2 1.378(2) . ?
N2 C3 1.342(3) . ?
C1 C2 1.379(3) . ?
C1 C4 1.469(3) . ?
C2 C3 1.386(3) . ?
C3 C10 1.468(4) . ?
C4 C5 1.378(4) . ?
C4 C9 1.392(4) . ?
C5 C6 1.391(4) . ?
C6 C7 1.387(5) . ?
C7 C8 1.340(5) . ?
C8 C9 1.378(4) . ?
C10 C15 1.372(4) . ?
C10 C11 1.381(4) . ?
C11 C12 1.407(5) . ?
C12 C13 1.338(6) . ?
C13 C14 1.359(6) . ?
C14 C15 1.406(5) . ?
C16 C17 1.496(5) . ?
C18 C19 1.533(5) . ?
C20 C21 1.508(5) . ?
C22 C23 1.544(5) . ?
C24 C25 1.535(4) . ?

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
N1 Al1 C16 111.93(14) . . ?
N1 Al1 C18 109.79(13) . . ?
C16 Al1 C18 117.67(19) . . ?
N1 Al1 C24 100.54(13) . . ?
C16 Al1 C24 110.75(17) . . ?
C18 Al1 C24 104.56(16) . . ?
N2 Al2 C22 112.18(14) . . ?
N2 Al2 C20 110.38(13) . . ?
C22 Al2 C20 116.23(19) . . ?
N2 Al2 C24 100.92(12) . . ?
C22 Al2 C24 103.79(18) . . ?
C20 Al2 C24 112.12(17) . . ?
C1 N1 N2 107.7(2) . . ?
C1 N1 Al1 135.0(2) . . ?
N2 N1 Al1 117.08(18) . . ?
C3 N2 N1 107.9(2) . . ?
C3 N2 Al2 137.9(2) . . ?
N1 N2 Al2 114.12(18) . . ?
N1 C1 C2 109.1(3) . . ?
N1 C1 C4 121.3(3) . . ?
C2 C1 C4 129.6(3) . . ?
C1 C2 C3 105.7(3) . . ?
N2 C3 C2 109.4(3) . . ?
N2 C3 C10 122.9(3) . . ?
C2 C3 C10 127.7(3) . . ?
C5 C4 C9 117.4(3) . . ?
C5 C4 C1 121.7(3) . . ?
C9 C4 C1 120.9(3) . . ?
C4 C5 C6 123.1(4) . . ?
C7 C6 C5 116.8(4) . . ?
C8 C7 C6 121.4(4) . . ?
C7 C8 C9 121.4(4) . . ?
C8 C9 C4 119.9(4) . . ?
C15 C10 C11 118.0(4) . . ?
C15 C10 C3 121.0(4) . . ?
C11 C10 C3 120.9(3) . . ?
C10 C11 C12 120.3(4) . . ?
C13 C12 C11 119.9(5) . . ?
C12 C13 C14 121.7(5) . . ?
C13 C14 C15 118.5(5) . . ?
C10 C15 C14 121.5(4) . . ?
C17 C16 Al1 118.8(3) . . ?
C19 C18 Al1 114.6(3) . . ?
C21 C20 Al2 118.3(3) . . ?
C23 C22 Al2 115.9(3) . . ?
C25 C24 Al1 112.6(2) . . ?
C25 C24 Al2 112.0(2) . . ?
Al1 C24 Al2 90.44(12) . . ?

_diffrn_measured_fraction_theta_max    0.917
_diffrn_reflns_theta_full              28.32
_diffrn_measured_fraction_theta_full   0.917
_refine_diff_density_max    0.139
_refine_diff_density_min   -0.145
_refine_diff_density_rms    0.031