data_cu410a _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C18 H41 Al N6' _chemical_formula_weight 368.55 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 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 13.709(4) _cell_length_b 9.031(3) _cell_length_c 19.025(6) _cell_angle_alpha 90.00 _cell_angle_beta 98.108(5) _cell_angle_gamma 90.00 _cell_volume 2331.8(13) _cell_formula_units_Z 4 _cell_measurement_temperature 206(2) _cell_measurement_reflns_used 800 _cell_measurement_theta_min 2.162 _cell_measurement_theta_max 22.545 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.45 _exptl_crystal_size_mid 0.42 _exptl_crystal_size_min 0.40 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.050 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 816 _exptl_absorpt_coefficient_mu 0.099 _exptl_absorpt_correction_type Multi-Scan _exptl_absorpt_correction_T_min 0.38 _exptl_absorpt_correction_T_max 1.0 _exptl_absorpt_process_details 'SADABS, Bruker (2000)' _exptl_special_details ; Data collection is performed with three batch runs at phi = 0.00 deg (306 frames), at phi = 90.00 deg (220 frames), and at phi = 180 deg (120 frames), A fourth batch run is collected at phi = 0.00 deg (30 frames) to monitor crystal and diffractometer stability. Frame width = 0.60 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 206(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 ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14254 _diffrn_reflns_av_R_equivalents 0.0635 _diffrn_reflns_av_sigmaI/netI 0.0994 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.50 _diffrn_reflns_theta_max 28.31 _reflns_number_total 5361 _reflns_number_gt 3156 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _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^)+(0.0681P)^2^+0.4658P] 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 0.022(2) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 5361 _refine_ls_number_parameters 244 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1195 _refine_ls_R_factor_gt 0.0632 _refine_ls_wR_factor_ref 0.1618 _refine_ls_wR_factor_gt 0.1408 _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_restrained_S_all 1.019 _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 0.24260(5) 0.53293(7) 0.19583(4) 0.0269(2) Uani 1 1 d D . . H2 H 0.2228(16) 0.664(2) 0.2467(10) 0.034(6) Uiso 1 1 d D . . N3 N 0.14599(13) 0.37551(19) 0.17441(9) 0.0266(4) Uani 1 1 d . . . C4 C 0.18089(17) 0.3016(2) 0.23375(12) 0.0279(5) Uani 1 1 d . . . N5 N 0.25838(14) 0.3732(2) 0.26899(10) 0.0290(4) Uani 1 1 d . . . N6 N 0.14418(15) 0.1695(2) 0.25428(10) 0.0359(5) Uani 1 1 d . . . C7 C 0.0394(2) 0.1387(3) 0.24680(15) 0.0473(7) Uani 1 1 d . . . H7A H 0.0029 0.2252 0.2277 0.071 Uiso 1 1 calc R . . H7B H 0.0210 0.1147 0.2929 0.071 Uiso 1 1 calc R . . H7C H 0.0241 0.0557 0.2148 0.071 Uiso 1 1 calc R . . C8 C 0.2067(2) 0.0640(3) 0.29719(15) 0.0480(7) Uani 1 1 d . . . H8A H 0.1890 -0.0358 0.2815 0.072 Uiso 1 1 calc R . . H8B H 0.1979 0.0749 0.3466 0.072 Uiso 1 1 calc R . . H8C H 0.2751 0.0825 0.2921 0.072 Uiso 1 1 calc R . . C9 C 0.27603(19) 0.3780(3) 0.34757(12) 0.0392(6) Uani 1 1 d . . . H9A H 0.2954 0.2778 0.3655 0.047 Uiso 1 1 calc R . . C10 C 0.1843(2) 0.4253(4) 0.37848(15) 0.0636(9) Uani 1 1 d . . . H10A H 0.1313 0.3562 0.3636 0.095 Uiso 1 1 calc R . . H10B H 0.1649 0.5238 0.3616 0.095 Uiso 1 1 calc R . . H10C H 0.1985 0.4261 0.4299 0.095 Uiso 1 1 calc R . . C11 C 0.3604(2) 0.4835(3) 0.37039(14) 0.0484(7) Uani 1 1 d . . . H11A H 0.4181 0.4517 0.3503 0.073 Uiso 1 1 calc R . . H11B H 0.3751 0.4839 0.4218 0.073 Uiso 1 1 calc R . . H11C H 0.3420 0.5825 0.3537 0.073 Uiso 1 1 calc R . . C12 C 0.08860(17) 0.3029(2) 0.11248(12) 0.0313(6) Uani 1 1 d . . . H12A H 0.0815 0.1967 0.1238 0.038 Uiso 1 1 calc R . . C13 C -0.01415(19) 0.3700(3) 0.09572(14) 0.0483(7) Uani 1 1 d . . . H13A H -0.0489 0.3583 0.1364 0.072 Uiso 1 1 calc R . . H13B H -0.0502 0.3199 0.0550 0.072 Uiso 1 1 calc R . . H13C H -0.0087 0.4744 0.0851 0.072 Uiso 1 1 calc R . . C14 C 0.1412(2) 0.3144(3) 0.04713(13) 0.0417(7) Uani 1 1 d . . . H14A H 0.2067 0.2725 0.0578 0.063 Uiso 1 1 calc R . . H14B H 0.1460 0.4176 0.0340 0.063 Uiso 1 1 calc R . . H14C H 0.1041 0.2603 0.0081 0.063 Uiso 1 1 calc R . . N15 N 0.36378(14) 0.5154(2) 0.15368(10) 0.0314(5) Uani 1 1 d . B . C16 C 0.32644(18) 0.5993(2) 0.09791(12) 0.0314(6) Uani 1 1 d . . . N17 N 0.23451(15) 0.64103(19) 0.10289(10) 0.0305(5) Uani 1 1 d . . . N18 N 0.37752(16) 0.6315(2) 0.04207(11) 0.0420(5) Uani 1 1 d . . . C19 C 0.4773(2) 0.6879(3) 0.05400(17) 0.0615(9) Uani 1 1 d . . . H19A H 0.5010 0.6880 0.1045 0.092 Uiso 1 1 calc R . . H19B H 0.4783 0.7881 0.0358 0.092 Uiso 1 1 calc R . . H19C H 0.5194 0.6253 0.0297 0.092 Uiso 1 1 calc R . . C20 C 0.3238(2) 0.6552(4) -0.02874(14) 0.0599(9) Uani 1 1 d . . . H20A H 0.3635 0.6213 -0.0640 0.090 Uiso 1 1 calc R . . H20B H 0.3098 0.7599 -0.0357 0.090 Uiso 1 1 calc R . . H20C H 0.2624 0.6003 -0.0337 0.090 Uiso 1 1 calc R . . C21 C 0.1958(2) 0.7859(2) 0.07675(14) 0.0384(6) Uani 1 1 d . . . H21A H 0.1879 0.7857 0.0242 0.046 Uiso 1 1 calc R . . C22 C 0.0954(2) 0.8071(3) 0.10023(15) 0.0482(7) Uani 1 1 d . . . H22A H 0.0528 0.7254 0.0830 0.072 Uiso 1 1 calc R . . H22B H 0.0668 0.8994 0.0810 0.072 Uiso 1 1 calc R . . H22C H 0.1026 0.8103 0.1517 0.072 Uiso 1 1 calc R . . C23 C 0.2648(2) 0.9124(3) 0.10436(18) 0.0589(8) Uani 1 1 d . . . H23A H 0.3267 0.9022 0.0856 0.088 Uiso 1 1 calc R . . H23B H 0.2770 0.9090 0.1558 0.088 Uiso 1 1 calc R . . H23C H 0.2346 1.0063 0.0892 0.088 Uiso 1 1 calc R . . C24 C 0.44483(18) 0.4104(3) 0.15091(14) 0.0383(6) Uani 1 1 d . . . H24A H 0.4813 0.4413 0.1120 0.046 Uiso 1 1 calc R A 1 C25 C 0.4077(2) 0.2553(3) 0.1354(2) 0.0710(10) Uani 1 1 d . B . H25A H 0.3699 0.2518 0.0883 0.107 Uiso 1 1 calc R . . H25B H 0.3661 0.2262 0.1702 0.107 Uiso 1 1 calc R . . H25C H 0.4631 0.1879 0.1376 0.107 Uiso 1 1 calc R . . C26 C 0.5154(2) 0.4143(5) 0.2192(2) 0.0929(14) Uani 1 1 d . B 1 H26A H 0.5391 0.5147 0.2283 0.139 Uiso 1 1 calc R B 1 H26B H 0.5707 0.3494 0.2154 0.139 Uiso 1 1 calc R B 1 H26C H 0.4818 0.3815 0.2581 0.139 Uiso 1 1 calc R B 1 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 0.0328(4) 0.0227(3) 0.0260(4) -0.0002(3) 0.0070(3) -0.0014(3) N3 0.0298(11) 0.0256(10) 0.0242(10) -0.0019(8) 0.0029(8) -0.0027(8) C4 0.0315(13) 0.0269(12) 0.0272(13) 0.0003(10) 0.0103(10) 0.0009(10) N5 0.0310(11) 0.0297(10) 0.0257(11) 0.0045(8) 0.0023(8) -0.0030(8) N6 0.0367(12) 0.0297(11) 0.0418(12) 0.0089(9) 0.0074(9) -0.0047(9) C7 0.0454(17) 0.0433(16) 0.0553(18) 0.0051(13) 0.0145(13) -0.0123(13) C8 0.0560(19) 0.0315(14) 0.0567(18) 0.0114(12) 0.0091(14) 0.0022(12) C9 0.0495(17) 0.0410(14) 0.0256(13) 0.0057(11) 0.0000(11) -0.0035(12) C10 0.057(2) 0.104(3) 0.0315(16) -0.0040(16) 0.0130(14) -0.0100(18) C11 0.0539(18) 0.0525(17) 0.0360(16) -0.0054(12) -0.0038(13) -0.0061(14) C12 0.0349(14) 0.0269(12) 0.0320(13) -0.0041(10) 0.0039(11) -0.0023(10) C13 0.0366(16) 0.0611(18) 0.0450(17) -0.0161(14) -0.0017(12) 0.0036(13) C14 0.0474(17) 0.0465(15) 0.0300(14) -0.0073(11) 0.0018(12) 0.0013(12) N15 0.0338(11) 0.0284(10) 0.0338(11) 0.0020(8) 0.0106(9) -0.0013(8) C16 0.0415(15) 0.0218(11) 0.0333(14) -0.0049(10) 0.0133(11) -0.0111(10) N17 0.0413(13) 0.0215(9) 0.0295(11) 0.0015(8) 0.0082(9) -0.0019(8) N18 0.0464(14) 0.0476(13) 0.0351(12) 0.0021(10) 0.0170(10) -0.0118(11) C19 0.061(2) 0.0585(19) 0.070(2) 0.0038(16) 0.0249(17) -0.0206(16) C20 0.071(2) 0.077(2) 0.0361(17) 0.0066(15) 0.0211(15) -0.0053(17) C21 0.0523(17) 0.0285(13) 0.0339(14) 0.0059(10) 0.0042(12) -0.0028(11) C22 0.0537(19) 0.0357(14) 0.0548(18) 0.0055(13) 0.0066(14) 0.0110(13) C23 0.069(2) 0.0265(14) 0.080(2) 0.0018(14) 0.0069(17) -0.0030(13) C24 0.0331(15) 0.0395(14) 0.0444(16) -0.0002(11) 0.0126(12) 0.0011(11) C25 0.049(2) 0.0368(16) 0.128(3) -0.0071(18) 0.0122(19) 0.0132(14) C26 0.052(2) 0.130(3) 0.088(3) -0.040(2) -0.0217(19) 0.042(2) _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 1.9466(19) . ? Al1 N15 1.950(2) . ? Al1 N5 1.9948(19) . ? Al1 N17 2.009(2) . ? Al1 C16 2.399(2) . ? Al1 C4 2.403(2) . ? Al1 H2 1.578(15) . ? N3 C4 1.340(3) . ? N3 C12 1.475(3) . ? C4 N5 1.340(3) . ? C4 N6 1.373(3) . ? N5 C9 1.481(3) . ? N6 C7 1.451(3) . ? N6 C8 1.453(3) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C7 H7C 0.9700 . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C8 H8C 0.9700 . ? C9 C11 1.514(4) . ? C9 C10 1.522(4) . ? C9 H9A 0.9900 . ? C10 H10A 0.9700 . ? C10 H10B 0.9700 . ? C10 H10C 0.9700 . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C11 H11C 0.9700 . ? C12 C13 1.525(3) . ? C12 C14 1.526(3) . ? C12 H12A 0.9900 . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C13 H13C 0.9700 . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C14 H14C 0.9700 . ? N15 C16 1.344(3) . ? N15 C24 1.468(3) . ? C16 N17 1.332(3) . ? C16 N18 1.383(3) . ? N17 C21 1.472(3) . ? N18 C19 1.447(3) . ? N18 C20 1.457(4) . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C19 H19C 0.9700 . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C20 H20C 0.9700 . ? C21 C22 1.518(4) . ? C21 C23 1.528(4) . ? C21 H21A 0.9900 . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C22 H22C 0.9700 . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C23 H23C 0.9700 . ? C24 C25 1.505(4) . ? C24 C26 1.507(4) . ? C24 H24A 0.9900 . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C25 H25C 0.9700 . ? C26 H26A 0.9700 . ? C26 H26B 0.9700 . ? C26 H26C 0.9700 . ? 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 N15 116.66(8) . . ? N3 Al1 N5 67.77(8) . . ? N15 Al1 N5 102.33(8) . . ? N3 Al1 N17 102.66(8) . . ? N15 Al1 N17 67.78(8) . . ? N5 Al1 N17 162.26(8) . . ? N3 Al1 C16 113.96(8) . . ? N15 Al1 C16 34.07(8) . . ? N5 Al1 C16 134.89(9) . . ? N17 Al1 C16 33.71(8) . . ? N3 Al1 C4 33.88(7) . . ? N15 Al1 C4 114.17(8) . . ? N5 Al1 C4 33.89(7) . . ? N17 Al1 C4 135.13(8) . . ? C16 Al1 C4 132.68(8) . . ? N3 Al1 H2 120.4(8) . . ? N15 Al1 H2 122.9(8) . . ? N5 Al1 H2 97.3(8) . . ? N17 Al1 H2 100.5(8) . . ? C16 Al1 H2 115.6(8) . . ? C4 Al1 H2 111.8(8) . . ? C4 N3 C12 122.56(18) . . ? C4 N3 Al1 92.05(14) . . ? C12 N3 Al1 139.68(15) . . ? N5 C4 N3 110.16(19) . . ? N5 C4 N6 125.0(2) . . ? N3 C4 N6 124.8(2) . . ? N5 C4 Al1 56.13(11) . . ? N3 C4 Al1 54.06(11) . . ? N6 C4 Al1 178.86(18) . . ? C4 N5 C9 121.62(19) . . ? C4 N5 Al1 89.98(13) . . ? C9 N5 Al1 132.03(15) . . ? C4 N6 C7 122.4(2) . . ? C4 N6 C8 121.2(2) . . ? C7 N6 C8 115.3(2) . . ? N6 C7 H7A 109.5 . . ? N6 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? N6 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? N6 C8 H8A 109.5 . . ? N6 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? N6 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? N5 C9 C11 108.50(19) . . ? N5 C9 C10 111.8(2) . . ? C11 C9 C10 110.6(2) . . ? N5 C9 H9A 108.6 . . ? C11 C9 H9A 108.6 . . ? C10 C9 H9A 108.6 . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C9 C11 H11A 109.5 . . ? C9 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C9 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? N3 C12 C13 111.29(18) . . ? N3 C12 C14 111.1(2) . . ? C13 C12 C14 109.3(2) . . ? N3 C12 H12A 108.3 . . ? C13 C12 H12A 108.3 . . ? C14 C12 H12A 108.3 . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C12 C14 H14A 109.5 . . ? C12 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C12 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C16 N15 C24 122.8(2) . . ? C16 N15 Al1 91.57(15) . . ? C24 N15 Al1 139.47(16) . . ? N17 C16 N15 111.2(2) . . ? N17 C16 N18 125.6(2) . . ? N15 C16 N18 123.2(2) . . ? N17 C16 Al1 56.87(11) . . ? N15 C16 Al1 54.36(12) . . ? N18 C16 Al1 177.27(19) . . ? C16 N17 C21 121.82(19) . . ? C16 N17 Al1 89.41(14) . . ? C21 N17 Al1 134.58(16) . . ? C16 N18 C19 121.6(2) . . ? C16 N18 C20 119.8(2) . . ? C19 N18 C20 115.9(2) . . ? N18 C19 H19A 109.5 . . ? N18 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? N18 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? N18 C20 H20A 109.5 . . ? N18 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? N18 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? N17 C21 C22 108.14(19) . . ? N17 C21 C23 111.9(2) . . ? C22 C21 C23 110.3(2) . . ? N17 C21 H21A 108.8 . . ? C22 C21 H21A 108.8 . . ? C23 C21 H21A 108.8 . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C21 C23 H23A 109.5 . . ? C21 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? N15 C24 C25 111.8(2) . . ? N15 C24 C26 110.5(2) . . ? C25 C24 C26 110.5(3) . . ? N15 C24 H24A 108.0 . . ? C25 C24 H24A 108.0 . . ? C26 C24 H24A 108.0 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C24 C26 H26A 109.5 . . ? C24 C26 H26B 109.5 . . ? C24 C26 H26C 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 N15 Al1 N3 C4 94.26(14) . . . . ? N5 Al1 N3 C4 1.23(13) . . . . ? N17 Al1 N3 C4 165.55(13) . . . . ? C16 Al1 N3 C4 131.97(14) . . . . ? N15 Al1 N3 C12 -56.7(2) . . . . ? N5 Al1 N3 C12 -149.8(2) . . . . ? N17 Al1 N3 C12 14.6(2) . . . . ? C16 Al1 N3 C12 -19.0(3) . . . . ? C4 Al1 N3 C12 -151.0(3) . . . . ? C12 N3 C4 N5 156.34(19) . . . . ? Al1 N3 C4 N5 -1.80(19) . . . . ? C12 N3 C4 N6 -21.9(3) . . . . ? Al1 N3 C4 N6 179.9(2) . . . . ? C12 N3 C4 Al1 158.1(2) . . . . ? N3 Al1 C4 N5 178.0(2) . . . . ? N15 Al1 C4 N5 75.62(15) . . . . ? N17 Al1 C4 N5 157.77(14) . . . . ? C16 Al1 C4 N5 110.42(16) . . . . ? N15 Al1 C4 N3 -102.34(14) . . . . ? N5 Al1 C4 N3 -178.0(2) . . . . ? N17 Al1 C4 N3 -20.19(18) . . . . ? C16 Al1 C4 N3 -67.54(17) . . . . ? N3 Al1 C4 N6 -3(9) . . . . ? N15 Al1 C4 N6 -106(9) . . . . ? N5 Al1 C4 N6 179(100) . . . . ? N17 Al1 C4 N6 -24(9) . . . . ? C16 Al1 C4 N6 -71(9) . . . . ? N3 C4 N5 C9 143.6(2) . . . . ? N6 C4 N5 C9 -38.2(3) . . . . ? Al1 C4 N5 C9 141.8(2) . . . . ? N3 C4 N5 Al1 1.76(18) . . . . ? N6 C4 N5 Al1 -180.0(2) . . . . ? N3 Al1 N5 C4 -1.23(13) . . . . ? N15 Al1 N5 C4 -115.23(14) . . . . ? N17 Al1 N5 C4 -61.2(3) . . . . ? C16 Al1 N5 C4 -103.47(16) . . . . ? N3 Al1 N5 C9 -136.1(2) . . . . ? N15 Al1 N5 C9 109.9(2) . . . . ? N17 Al1 N5 C9 164.0(3) . . . . ? C16 Al1 N5 C9 121.7(2) . . . . ? C4 Al1 N5 C9 -134.9(3) . . . . ? N5 C4 N6 C7 141.1(2) . . . . ? N3 C4 N6 C7 -40.8(3) . . . . ? Al1 C4 N6 C7 -37(9) . . . . ? N5 C4 N6 C8 -26.7(4) . . . . ? N3 C4 N6 C8 151.3(2) . . . . ? Al1 C4 N6 C8 155(9) . . . . ? C4 N5 C9 C11 -172.4(2) . . . . ? Al1 N5 C9 C11 -48.8(3) . . . . ? C4 N5 C9 C10 -50.2(3) . . . . ? Al1 N5 C9 C10 73.4(3) . . . . ? C4 N3 C12 C13 119.6(2) . . . . ? Al1 N3 C12 C13 -95.5(3) . . . . ? C4 N3 C12 C14 -118.3(2) . . . . ? Al1 N3 C12 C14 26.6(3) . . . . ? N3 Al1 N15 C16 93.95(14) . . . . ? N5 Al1 N15 C16 165.07(13) . . . . ? N17 Al1 N15 C16 0.52(12) . . . . ? C4 Al1 N15 C16 131.50(13) . . . . ? N3 Al1 N15 C24 -56.0(3) . . . . ? N5 Al1 N15 C24 15.1(3) . . . . ? N17 Al1 N15 C24 -149.5(3) . . . . ? C16 Al1 N15 C24 -150.0(3) . . . . ? C4 Al1 N15 C24 -18.5(3) . . . . ? C24 N15 C16 N17 156.5(2) . . . . ? Al1 N15 C16 N17 -0.78(18) . . . . ? C24 N15 C16 N18 -21.4(3) . . . . ? Al1 N15 C16 N18 -178.61(19) . . . . ? C24 N15 C16 Al1 157.2(2) . . . . ? N3 Al1 C16 N17 76.47(14) . . . . ? N15 Al1 C16 N17 179.1(2) . . . . ? N5 Al1 C16 N17 158.32(13) . . . . ? C4 Al1 C16 N17 110.79(15) . . . . ? N3 Al1 C16 N15 -102.66(14) . . . . ? N5 Al1 C16 N15 -20.81(18) . . . . ? N17 Al1 C16 N15 -179.1(2) . . . . ? C4 Al1 C16 N15 -68.34(17) . . . . ? N3 Al1 C16 N18 -77(4) . . . . ? N15 Al1 C16 N18 25(4) . . . . ? N5 Al1 C16 N18 4(4) . . . . ? N17 Al1 C16 N18 -154(4) . . . . ? C4 Al1 C16 N18 -43(4) . . . . ? N15 C16 N17 C21 145.8(2) . . . . ? N18 C16 N17 C21 -36.4(3) . . . . ? Al1 C16 N17 C21 145.1(2) . . . . ? N15 C16 N17 Al1 0.76(18) . . . . ? N18 C16 N17 Al1 178.5(2) . . . . ? N3 Al1 N17 C16 -114.41(13) . . . . ? N15 Al1 N17 C16 -0.52(12) . . . . ? N5 Al1 N17 C16 -59.2(3) . . . . ? C4 Al1 N17 C16 -103.04(15) . . . . ? N3 Al1 N17 C21 108.7(2) . . . . ? N15 Al1 N17 C21 -137.4(2) . . . . ? N5 Al1 N17 C21 163.9(3) . . . . ? C16 Al1 N17 C21 -136.9(3) . . . . ? C4 Al1 N17 C21 120.1(2) . . . . ? N17 C16 N18 C19 132.5(3) . . . . ? N15 C16 N18 C19 -50.0(3) . . . . ? Al1 C16 N18 C19 -75(4) . . . . ? N17 C16 N18 C20 -27.8(3) . . . . ? N15 C16 N18 C20 149.7(2) . . . . ? Al1 C16 N18 C20 125(4) . . . . ? C16 N17 C21 C22 -171.8(2) . . . . ? Al1 N17 C21 C22 -45.3(3) . . . . ? C16 N17 C21 C23 -50.1(3) . . . . ? Al1 N17 C21 C23 76.4(3) . . . . ? C16 N15 C24 C25 -96.4(3) . . . . ? Al1 N15 C24 C25 47.1(4) . . . . ? C16 N15 C24 C26 140.1(3) . . . . ? Al1 N15 C24 C26 -76.4(3) . . . . ? _diffrn_measured_fraction_theta_max 0.925 _diffrn_reflns_theta_full 28.31 _diffrn_measured_fraction_theta_full 0.925 _refine_diff_density_max 0.248 _refine_diff_density_min -0.345 _refine_diff_density_rms 0.052