# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Darrin Richeson'
_publ_contact_author_email       DARRIN@UOTTAWA.CA

_publ_section_title              
;
Atom Efficient Cyclotrimerization of Dimethylcyanamide
Catalyzed by Aluminium Amide: A Combined Experimental and Theoretical
Investigation
;
loop_
_publ_author_name
'Darrin Richeson'
'Sean Barry'
'Peter Dornan'
'Jessica Priem'
'Christopher N Rowley'
'Tom K. Woo'

# Attachment 'dr2069.cif'

data_dr2069
_database_code_depnum_ccdc_archive 'CCDC 680403'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H48 Al2 N10'
_chemical_formula_weight         458.62

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                   8.6281(11)
_cell_length_b                   10.3468(13)
_cell_length_c                   16.497(2)
_cell_angle_alpha                82.882(2)
_cell_angle_beta                 80.646(2)
_cell_angle_gamma                70.938(2)
_cell_volume                     1369.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    203(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          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      n/a
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             504
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.861180
_exptl_absorpt_correction_T_max  0.999999
_exptl_absorpt_process_details   'Blessing,R., Acta Cryst. (1995) A51 33-38.'

_exptl_special_details           
;
Data collection is performed with three batch runs at phi = 0.00 deg
(606 frames), at phi = 90.00 deg (435 frames), and at phi = 180 deg
(230 frames) A fourth batch run is collected at phi = 0.00 deg
(50 frames) to monitor crystal and diffractometer stability.
Frame width = 0.30 deg in omega. Data is merged, corrected for decay (if any),
and treated with multi-scan absorption corrections
(if required). All symmetry-equivalent reflections are merged for
centrosymmetric data. Friedel pairs are not merged for noncentrosymmetric data.
;

_diffrn_ambient_temperature      203(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            5916
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.25
_diffrn_reflns_theta_max         28.91
_reflns_number_total             5916
_reflns_number_gt                3878
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0826P)^2^+0.3915P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5916
_refine_ls_number_parameters     312
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1702
_refine_ls_wR_factor_gt          0.1491
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.016
_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 0.99436(9) 0.38797(7) 0.29416(4) 0.0316(2) Uani 1 1 d . A .
Al2 Al 1.03308(9) 0.13816(7) 0.22720(5) 0.0351(2) Uani 1 1 d . A .
N1 N 0.9265(2) 0.22811(19) 0.32524(12) 0.0342(5) Uani 1 1 d . . .
N4 N 1.1073(2) 0.29627(18) 0.19678(12) 0.0308(4) Uani 1 1 d . . .
N5 N 1.2695(3) 0.4336(2) 0.12763(15) 0.0472(6) Uani 1 1 d . . .
N6 N 1.2379(3) 0.2677(2) 0.05874(14) 0.0460(6) Uani 1 1 d . . .
N7 N 1.0978(3) 0.4053(2) 0.37786(13) 0.0446(6) Uani 1 1 d . . .
N8 N 0.8535(3) 0.5516(2) 0.26019(14) 0.0440(5) Uani 1 1 d D . .
N9 N 0.8648(3) 0.1177(3) 0.18119(15) 0.0530(6) Uani 1 1 d . . .
N10 N 1.2160(3) -0.0115(2) 0.22496(17) 0.0539(7) Uani 1 1 d . . .
C1 C 0.8227(4) 0.1889(4) 0.3820(2) 0.0322(7) Uani 0.75 1 d P A 1
N2 N 0.6969(4) 0.2761(3) 0.42886(18) 0.0419(7) Uani 0.75 1 d PD A 1
C2 C 0.6387(5) 0.4219(3) 0.4047(3) 0.0498(9) Uani 0.75 1 d PD A 1
H2A H 0.7012 0.4682 0.4274 0.075 Uiso 0.75 1 calc PR A 1
H2B H 0.5223 0.4588 0.4253 0.075 Uiso 0.75 1 calc PR A 1
H2C H 0.6536 0.4361 0.3450 0.075 Uiso 0.75 1 calc PR A 1
C3 C 0.6402(5) 0.2421(5) 0.5153(2) 0.0558(11) Uani 0.75 1 d PD A 1
H3A H 0.7068 0.1504 0.5326 0.084 Uiso 0.75 1 calc PR A 1
H3B H 0.5252 0.2458 0.5209 0.084 Uiso 0.75 1 calc PR A 1
H3C H 0.6511 0.3075 0.5496 0.084 Uiso 0.75 1 calc PR A 1
N3 N 0.8293(4) 0.0522(4) 0.4029(3) 0.0441(9) Uani 0.75 1 d PD A 1
C4 C 0.6782(5) 0.0133(4) 0.4120(3) 0.0595(12) Uani 0.75 1 d PD A 1
H4A H 0.5828 0.0952 0.4124 0.089 Uiso 0.75 1 calc PR A 1
H4B H 0.6699 -0.0424 0.4634 0.089 Uiso 0.75 1 calc PR A 1
H4C H 0.6820 -0.0388 0.3663 0.089 Uiso 0.75 1 calc PR A 1
C5 C 0.9796(5) -0.0593(4) 0.3890(3) 0.0590(11) Uani 0.75 1 d PD A 1
H5A H 0.9778 -0.1038 0.3409 0.088 Uiso 0.75 1 calc PR A 1
H5B H 0.9894 -0.1250 0.4367 0.088 Uiso 0.75 1 calc PR A 1
H5C H 1.0731 -0.0245 0.3799 0.088 Uiso 0.75 1 calc PR A 1
C1A C 0.844(2) 0.2309(17) 0.4037(10) 0.063(4) Uiso 0.25 1 d P A 2
N3A N 0.7854(17) 0.1287(16) 0.4343(9) 0.077(4) Uiso 0.25 1 d P A 2
C4A C 0.681(3) 0.139(2) 0.5155(13) 0.110(7) Uiso 0.25 1 d P A 2
H4A1 H 0.6819 0.2184 0.5408 0.165 Uiso 0.25 1 calc PR A 2
H4A2 H 0.7237 0.0568 0.5507 0.165 Uiso 0.25 1 calc PR A 2
H4A3 H 0.5682 0.1486 0.5080 0.165 Uiso 0.25 1 calc PR A 2
C5A C 0.795(3) 0.019(2) 0.3940(14) 0.075(7) Uiso 0.25 1 d P A 2
H5AA H 0.9101 -0.0326 0.3793 0.112 Uiso 0.25 1 calc PR A 2
H5AB H 0.7421 0.0511 0.3444 0.112 Uiso 0.25 1 calc PR A 2
H5AC H 0.7394 -0.0386 0.4295 0.112 Uiso 0.25 1 calc PR A 2
C6 C 1.1992(3) 0.3301(2) 0.13145(15) 0.0345(5) Uani 1 1 d . A .
C7 C 1.2941(4) 0.4820(3) 0.2015(2) 0.0584(8) Uani 1 1 d . A .
H7A H 1.3157 0.4069 0.2439 0.088 Uiso 1 1 calc R . .
H7B H 1.1956 0.5546 0.2205 0.088 Uiso 1 1 calc R . .
H7C H 1.3876 0.5169 0.1897 0.088 Uiso 1 1 calc R . .
C8 C 1.2586(5) 0.5327(3) 0.0554(2) 0.0728(10) Uani 1 1 d . A .
H8A H 1.2235 0.4991 0.0115 0.109 Uiso 1 1 calc R . .
H8B H 1.3661 0.5445 0.0371 0.109 Uiso 1 1 calc R . .
H8C H 1.1789 0.6200 0.0700 0.109 Uiso 1 1 calc R . .
C9 C 1.4049(4) 0.2356(3) 0.01327(19) 0.0603(8) Uani 1 1 d . A .
H9A H 1.4700 0.2773 0.0378 0.090 Uiso 1 1 calc R . .
H9B H 1.3984 0.2713 -0.0437 0.090 Uiso 1 1 calc R . .
H9C H 1.4567 0.1370 0.0156 0.090 Uiso 1 1 calc R . .
C10 C 1.1402(5) 0.1884(4) 0.03811(18) 0.0620(9) Uani 1 1 d . A .
H10A H 1.0273 0.2234 0.0646 0.093 Uiso 1 1 calc R . .
H10B H 1.1871 0.0929 0.0571 0.093 Uiso 1 1 calc R . .
H10C H 1.1410 0.1958 -0.0211 0.093 Uiso 1 1 calc R . .
C11 C 1.1995(5) 0.2857(3) 0.4222(2) 0.0737(10) Uani 1 1 d . A .
H11A H 1.1808 0.3000 0.4805 0.111 Uiso 1 1 calc R . .
H11B H 1.3152 0.2717 0.4015 0.111 Uiso 1 1 calc R . .
H11C H 1.1704 0.2056 0.4142 0.111 Uiso 1 1 calc R . .
C12 C 1.1341(5) 0.5274(3) 0.3941(2) 0.0632(9) Uani 1 1 d . A .
H12A H 1.1083 0.5402 0.4526 0.095 Uiso 1 1 calc R . .
H12B H 1.0677 0.6070 0.3637 0.095 Uiso 1 1 calc R . .
H12C H 1.2505 0.5161 0.3768 0.095 Uiso 1 1 calc R . .
C13 C 0.7689(6) 0.6691(4) 0.3076(3) 0.0639(12) Uani 0.80 1 d P A 1
H13A H 0.7890 0.7503 0.2779 0.096 Uiso 0.80 1 calc PR A 1
H13B H 0.8098 0.6538 0.3605 0.096 Uiso 0.80 1 calc PR A 1
H13C H 0.6510 0.6820 0.3162 0.096 Uiso 0.80 1 calc PR A 1
C13A C 0.718(2) 0.616(2) 0.3263(11) 0.076(6) Uiso 0.20 1 d PD A 2
H13D H 0.6921 0.7154 0.3188 0.114 Uiso 0.20 1 calc PR A 2
H13E H 0.7545 0.5842 0.3799 0.114 Uiso 0.20 1 calc PR A 2
H13F H 0.6203 0.5917 0.3229 0.114 Uiso 0.20 1 calc PR A 2
C14 C 0.7991(4) 0.5833(3) 0.1794(2) 0.0661(9) Uani 1 1 d . A .
H14A H 0.8258 0.6640 0.1532 0.099 Uiso 1 1 calc R . .
H14B H 0.6805 0.6009 0.1850 0.099 Uiso 1 1 calc R . .
H14C H 0.8547 0.5064 0.1461 0.099 Uiso 1 1 calc R . .
C15 C 0.7000(4) 0.2187(4) 0.1905(2) 0.0782(11) Uani 1 1 d . A .
H15A H 0.6176 0.1718 0.2057 0.117 Uiso 1 1 calc R . .
H15B H 0.6805 0.2733 0.1387 0.117 Uiso 1 1 calc R . .
H15C H 0.6924 0.2780 0.2331 0.117 Uiso 1 1 calc R . .
C16 C 0.8758(5) 0.0245(4) 0.1201(2) 0.0799(12) Uani 1 1 d . A .
H16A H 0.7969 -0.0252 0.1383 0.120 Uiso 1 1 calc R . .
H16B H 0.9867 -0.0401 0.1130 0.120 Uiso 1 1 calc R . .
H16C H 0.8512 0.0763 0.0680 0.120 Uiso 1 1 calc R . .
C17 C 1.2275(6) -0.1548(3) 0.2209(3) 0.0928(14) Uani 1 1 d . A .
H17A H 1.2766 -0.2093 0.2679 0.139 Uiso 1 1 calc R . .
H17B H 1.2957 -0.1886 0.1704 0.139 Uiso 1 1 calc R . .
H17C H 1.1177 -0.1615 0.2217 0.139 Uiso 1 1 calc R . .
C18 C 1.3775(4) -0.0054(3) 0.2319(3) 0.0798(12) Uani 1 1 d . A .
H18A H 1.4535 -0.0413 0.1839 0.120 Uiso 1 1 calc R . .
H18B H 1.4164 -0.0599 0.2811 0.120 Uiso 1 1 calc R . .
H18C H 1.3713 0.0890 0.2354 0.120 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 0.0414(4) 0.0236(3) 0.0313(4) -0.0010(3) -0.0121(3) -0.0090(3)
Al2 0.0432(4) 0.0290(4) 0.0387(4) -0.0034(3) -0.0071(3) -0.0176(3)
N1 0.0396(11) 0.0291(10) 0.0344(11) 0.0006(8) -0.0086(9) -0.0108(9)
N4 0.0389(11) 0.0241(9) 0.0328(11) 0.0011(8) -0.0105(9) -0.0127(8)
N5 0.0574(14) 0.0401(12) 0.0493(14) -0.0008(10) -0.0013(11) -0.0260(11)
N6 0.0567(14) 0.0523(14) 0.0348(12) -0.0051(10) -0.0024(11) -0.0257(12)
N7 0.0626(15) 0.0374(11) 0.0401(12) -0.0006(10) -0.0248(11) -0.0162(11)
N8 0.0553(14) 0.0272(10) 0.0448(13) 0.0005(9) -0.0172(11) -0.0025(9)
N9 0.0590(15) 0.0683(16) 0.0485(14) -0.0158(12) -0.0101(12) -0.0370(13)
N10 0.0597(15) 0.0229(10) 0.0783(18) -0.0046(11) -0.0071(13) -0.0124(10)
C1 0.0374(18) 0.0316(16) 0.0285(17) 0.0004(14) -0.0084(15) -0.0111(14)
N2 0.0479(17) 0.0373(15) 0.0385(16) -0.0048(13) 0.0005(14) -0.0129(13)
C2 0.048(2) 0.041(2) 0.058(2) -0.0140(18) -0.0003(19) -0.0096(16)
C3 0.060(3) 0.064(3) 0.037(2) -0.0073(19) 0.0066(19) -0.015(2)
N3 0.043(2) 0.0393(19) 0.051(2) 0.0034(16) -0.0047(16) -0.0174(16)
C4 0.053(2) 0.043(2) 0.087(3) 0.005(2) -0.012(2) -0.0233(19)
C5 0.058(2) 0.0363(19) 0.070(3) 0.0158(19) 0.000(2) -0.0083(18)
C6 0.0392(13) 0.0278(11) 0.0381(14) 0.0013(10) -0.0105(11) -0.0115(10)
C7 0.0614(19) 0.0579(18) 0.071(2) -0.0228(16) 0.0010(17) -0.0373(16)
C8 0.089(3) 0.0527(19) 0.076(2) 0.0169(17) 0.004(2) -0.0370(19)
C9 0.061(2) 0.070(2) 0.0474(18) -0.0125(16) -0.0022(16) -0.0158(17)
C10 0.093(2) 0.077(2) 0.0355(16) -0.0086(15) -0.0110(16) -0.050(2)
C11 0.098(3) 0.061(2) 0.065(2) 0.0001(17) -0.050(2) -0.0112(19)
C12 0.092(2) 0.065(2) 0.0529(19) -0.0090(15) -0.0235(18) -0.0429(19)
C13 0.076(3) 0.0289(18) 0.078(3) -0.0062(19) -0.018(2) -0.0012(19)
C14 0.071(2) 0.064(2) 0.0540(19) 0.0202(16) -0.0279(17) -0.0085(17)
C15 0.058(2) 0.117(3) 0.071(2) -0.016(2) -0.0212(18) -0.035(2)
C16 0.099(3) 0.100(3) 0.073(2) -0.028(2) -0.010(2) -0.068(3)
C17 0.113(3) 0.0324(17) 0.130(4) -0.016(2) -0.006(3) -0.0196(19)
C18 0.053(2) 0.0453(18) 0.130(4) 0.008(2) -0.016(2) -0.0029(15)

_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 N8 1.817(2) . ?
Al1 N7 1.817(2) . ?
Al1 N1 1.915(2) . ?
Al1 N4 1.922(2) . ?
Al1 Al2 2.8347(10) . ?
Al2 N10 1.814(2) . ?
Al2 N9 1.824(2) . ?
Al2 N1 1.913(2) . ?
Al2 N4 1.9274(18) . ?
N1 C1 1.309(4) . ?
N1 C1A 1.372(17) . ?
N4 C6 1.312(3) . ?
N5 C6 1.383(3) . ?
N5 C7 1.444(4) . ?
N5 C8 1.466(4) . ?
N6 C6 1.374(3) . ?
N6 C10 1.454(3) . ?
N6 C9 1.465(4) . ?
N7 C11 1.453(4) . ?
N7 C12 1.461(3) . ?
N8 C13 1.447(4) . ?
N8 C14 1.448(4) . ?
N8 C13A 1.503(9) . ?
N9 C16 1.452(4) . ?
N9 C15 1.461(4) . ?
N10 C18 1.439(4) . ?
N10 C17 1.462(4) . ?
C1 N2 1.361(5) . ?
C1 N3 1.398(5) . ?
N2 C2 1.452(4) . ?
N2 C3 1.470(4) . ?
N3 C5 1.434(5) . ?
N3 C4 1.465(5) . ?
C1A N3A 1.33(2) . ?
N3A C5A 1.35(2) . ?
N3A C4A 1.48(2) . ?

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
N8 Al1 N7 111.49(10) . . ?
N8 Al1 N1 122.50(10) . . ?
N7 Al1 N1 105.96(10) . . ?
N8 Al1 N4 106.95(10) . . ?
N7 Al1 N4 123.93(10) . . ?
N1 Al1 N4 84.81(8) . . ?
N8 Al1 Al2 123.17(8) . . ?
N7 Al1 Al2 125.30(8) . . ?
N1 Al1 Al2 42.19(6) . . ?
N4 Al1 Al2 42.65(5) . . ?
N10 Al2 N9 114.07(12) . . ?
N10 Al2 N1 123.25(11) . . ?
N9 Al2 N1 104.35(11) . . ?
N10 Al2 N4 107.13(10) . . ?
N9 Al2 N4 121.11(11) . . ?
N1 Al2 N4 84.73(9) . . ?
N10 Al2 Al1 125.83(8) . . ?
N9 Al2 Al1 120.10(9) . . ?
N1 Al2 Al1 42.24(6) . . ?
N4 Al2 Al1 42.51(6) . . ?
C1 N1 C1A 29.2(6) . . ?
C1 N1 Al2 125.7(2) . . ?
C1A N1 Al2 152.4(7) . . ?
C1 N1 Al1 137.8(2) . . ?
C1A N1 Al1 111.6(7) . . ?
Al2 N1 Al1 95.57(9) . . ?
C6 N4 Al1 132.88(16) . . ?
C6 N4 Al2 132.26(16) . . ?
Al1 N4 Al2 94.84(9) . . ?
C6 N5 C7 121.3(2) . . ?
C6 N5 C8 119.7(3) . . ?
C7 N5 C8 114.6(2) . . ?
C6 N6 C10 121.3(2) . . ?
C6 N6 C9 121.2(2) . . ?
C10 N6 C9 114.0(2) . . ?
C11 N7 C12 109.5(2) . . ?
C11 N7 Al1 121.24(19) . . ?
C12 N7 Al1 126.91(19) . . ?
C13 N8 C14 107.7(3) . . ?
C13 N8 C13A 31.7(8) . . ?
C14 N8 C13A 111.8(9) . . ?
C13 N8 Al1 127.9(2) . . ?
C14 N8 Al1 124.4(2) . . ?
C13A N8 Al1 113.9(8) . . ?
C16 N9 C15 110.2(3) . . ?
C16 N9 Al2 127.9(2) . . ?
C15 N9 Al2 120.9(2) . . ?
C18 N10 C17 108.6(3) . . ?
C18 N10 Al2 123.04(19) . . ?
C17 N10 Al2 128.3(2) . . ?
N1 C1 N2 124.0(3) . . ?
N1 C1 N3 124.2(3) . . ?
N2 C1 N3 111.8(3) . . ?
C1 N2 C2 121.2(3) . . ?
C1 N2 C3 123.7(3) . . ?
C2 N2 C3 113.2(3) . . ?
C1 N3 C5 122.2(3) . . ?
C1 N3 C4 120.1(3) . . ?
C5 N3 C4 114.4(4) . . ?
N3A C1A N1 119.3(15) . . ?
C1A N3A C5A 126.0(18) . . ?
C1A N3A C4A 119.2(16) . . ?
C5A N3A C4A 114.4(17) . . ?
N4 C6 N6 124.6(2) . . ?
N4 C6 N5 123.8(2) . . ?
N6 C6 N5 111.6(2) . . ?

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
N8 Al1 Al2 N10 154.25(14) . . . . ?
N7 Al1 Al2 N10 -28.42(15) . . . . ?
N1 Al1 Al2 N10 -102.18(14) . . . . ?
N4 Al1 Al2 N10 75.52(14) . . . . ?
N8 Al1 Al2 N9 -25.83(14) . . . . ?
N7 Al1 Al2 N9 151.50(14) . . . . ?
N1 Al1 Al2 N9 77.74(13) . . . . ?
N4 Al1 Al2 N9 -104.56(13) . . . . ?
N8 Al1 Al2 N1 -103.57(13) . . . . ?
N7 Al1 Al2 N1 73.76(13) . . . . ?
N4 Al1 Al2 N1 177.70(13) . . . . ?
N8 Al1 Al2 N4 78.72(13) . . . . ?
N7 Al1 Al2 N4 -103.94(13) . . . . ?
N1 Al1 Al2 N4 -177.70(13) . . . . ?
N10 Al2 N1 C1 -81.0(3) . . . . ?
N9 Al2 N1 C1 51.2(2) . . . . ?
N4 Al2 N1 C1 172.0(2) . . . . ?
Al1 Al2 N1 C1 170.4(3) . . . . ?
N10 Al2 N1 C1A -61.9(16) . . . . ?
N9 Al2 N1 C1A 70.2(16) . . . . ?
N4 Al2 N1 C1A -169.0(16) . . . . ?
Al1 Al2 N1 C1A -170.5(16) . . . . ?
N10 Al2 N1 Al1 108.61(11) . . . . ?
N9 Al2 N1 Al1 -119.24(11) . . . . ?
N4 Al2 N1 Al1 1.56(9) . . . . ?
N8 Al1 N1 C1 -63.1(3) . . . . ?
N7 Al1 N1 C1 66.2(3) . . . . ?
N4 Al1 N1 C1 -169.9(3) . . . . ?
Al2 Al1 N1 C1 -168.4(3) . . . . ?
N8 Al1 N1 C1A -79.4(8) . . . . ?
N7 Al1 N1 C1A 49.9(8) . . . . ?
N4 Al1 N1 C1A 173.7(8) . . . . ?
Al2 Al1 N1 C1A 175.3(8) . . . . ?
N8 Al1 N1 Al2 105.25(12) . . . . ?
N7 Al1 N1 Al2 -125.41(10) . . . . ?
N4 Al1 N1 Al2 -1.56(9) . . . . ?
N8 Al1 N4 C6 57.6(2) . . . . ?
N7 Al1 N4 C6 -74.2(2) . . . . ?
N1 Al1 N4 C6 180.0(2) . . . . ?
Al2 Al1 N4 C6 178.5(3) . . . . ?
N8 Al1 N4 Al2 -120.89(10) . . . . ?
N7 Al1 N4 Al2 107.31(11) . . . . ?
N1 Al1 N4 Al2 1.55(9) . . . . ?
N10 Al2 N4 C6 56.8(2) . . . . ?
N9 Al2 N4 C6 -76.4(2) . . . . ?
N1 Al2 N4 C6 180.0(2) . . . . ?
Al1 Al2 N4 C6 -178.5(3) . . . . ?
N10 Al2 N4 Al1 -124.77(11) . . . . ?
N9 Al2 N4 Al1 102.04(12) . . . . ?
N1 Al2 N4 Al1 -1.55(9) . . . . ?
N8 Al1 N7 C11 171.8(3) . . . . ?
N1 Al1 N7 C11 36.3(3) . . . . ?
N4 Al1 N7 C11 -58.2(3) . . . . ?
Al2 Al1 N7 C11 -5.8(3) . . . . ?
N8 Al1 N7 C12 -27.6(3) . . . . ?
N1 Al1 N7 C12 -163.1(3) . . . . ?
N4 Al1 N7 C12 102.4(3) . . . . ?
Al2 Al1 N7 C12 154.8(2) . . . . ?
N7 Al1 N8 C13 -26.8(3) . . . . ?
N1 Al1 N8 C13 100.1(3) . . . . ?
N4 Al1 N8 C13 -165.1(3) . . . . ?
Al2 Al1 N8 C13 150.9(3) . . . . ?
N7 Al1 N8 C14 156.9(2) . . . . ?
N1 Al1 N8 C14 -76.1(3) . . . . ?
N4 Al1 N8 C14 18.6(3) . . . . ?
Al2 Al1 N8 C14 -25.4(3) . . . . ?
N7 Al1 N8 C13A -60.3(9) . . . . ?
N1 Al1 N8 C13A 66.6(9) . . . . ?
N4 Al1 N8 C13A 161.3(9) . . . . ?
Al2 Al1 N8 C13A 117.4(9) . . . . ?
N10 Al2 N9 C16 -23.9(3) . . . . ?
N1 Al2 N9 C16 -161.1(3) . . . . ?
N4 Al2 N9 C16 106.4(3) . . . . ?
Al1 Al2 N9 C16 156.2(3) . . . . ?
N10 Al2 N9 C15 169.4(2) . . . . ?
N1 Al2 N9 C15 32.2(3) . . . . ?
N4 Al2 N9 C15 -60.3(3) . . . . ?
Al1 Al2 N9 C15 -10.5(3) . . . . ?
N9 Al2 N10 C18 158.9(3) . . . . ?
N1 Al2 N10 C18 -73.0(3) . . . . ?
N4 Al2 N10 C18 22.0(3) . . . . ?
Al1 Al2 N10 C18 -21.2(3) . . . . ?
N9 Al2 N10 C17 -24.8(4) . . . . ?
N1 Al2 N10 C17 103.3(3) . . . . ?
N4 Al2 N10 C17 -161.7(3) . . . . ?
Al1 Al2 N10 C17 155.1(3) . . . . ?
C1A N1 C1 N2 48.7(15) . . . . ?
Al2 N1 C1 N2 -149.4(3) . . . . ?
Al1 N1 C1 N2 16.3(5) . . . . ?
C1A N1 C1 N3 -130.2(16) . . . . ?
Al2 N1 C1 N3 31.8(5) . . . . ?
Al1 N1 C1 N3 -162.5(3) . . . . ?
N1 C1 N2 C2 17.5(5) . . . . ?
N3 C1 N2 C2 -163.5(3) . . . . ?
N1 C1 N2 C3 -145.5(3) . . . . ?
N3 C1 N2 C3 33.5(5) . . . . ?
N1 C1 N3 C5 24.6(6) . . . . ?
N2 C1 N3 C5 -154.3(4) . . . . ?
N1 C1 N3 C4 -133.6(4) . . . . ?
N2 C1 N3 C4 47.4(5) . . . . ?
C1 N1 C1A N3A 21.5(9) . . . . ?
Al2 N1 C1A N3A -11(3) . . . . ?
Al1 N1 C1A N3A 178.8(12) . . . . ?
N1 C1A N3A C5A -2(3) . . . . ?
N1 C1A N3A C4A -173.5(14) . . . . ?
Al1 N4 C6 N6 -163.54(19) . . . . ?
Al2 N4 C6 N6 14.4(4) . . . . ?
Al1 N4 C6 N5 16.7(4) . . . . ?
Al2 N4 C6 N5 -165.42(19) . . . . ?
C10 N6 C6 N4 19.8(4) . . . . ?
C9 N6 C6 N4 -138.2(3) . . . . ?
C10 N6 C6 N5 -160.4(3) . . . . ?
C9 N6 C6 N5 41.6(3) . . . . ?
C7 N5 C6 N4 20.9(4) . . . . ?
C8 N5 C6 N4 -134.1(3) . . . . ?
C7 N5 C6 N6 -159.0(3) . . . . ?
C8 N5 C6 N6 46.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.821
_diffrn_reflns_theta_full        28.91
_diffrn_measured_fraction_theta_full 0.821
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.053