 
data_gz1182 
  
_audit_creation_method            'SHELXL-2014/7' 
_shelx_SHELXL_version_number      '2014/7' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C29 H33 Al N3' 
_chemical_formula_sum 
 'C29 H33 Al N3' 
_chemical_formula_weight          450.56 
  
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' 
  
_space_group_crystal_system       monoclinic 
_space_group_IT_number            14 
_space_group_name_H-M_alt         'P 21/n' 
_space_group_name_Hall            '-P 2yn' 
  
_shelx_space_group_comment 
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
; 
  
loop_ 
 _space_group_symop_operation_xyz 
 'x, y, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y-1/2, z-1/2' 
  
_cell_length_a                    9.6204(4) 
_cell_length_b                    24.1661(10) 
_cell_length_c                    10.8834(5) 
_cell_angle_alpha                 90 
_cell_angle_beta                  94.131(3) 
_cell_angle_gamma                 90 
_cell_volume                      2523.68(19) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     130(2) 
_cell_measurement_reflns_used     9882 
_cell_measurement_theta_min       2.28 
_cell_measurement_theta_max       26.40 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             green 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     1.186 
_exptl_crystal_F_000              964 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.480 
_exptl_crystal_size_mid           0.230 
_exptl_crystal_size_min           0.070 
_exptl_absorpt_coefficient_mu     0.102 
_shelx_estimated_absorpt_T_min    0.953 
_shelx_estimated_absorpt_T_max    0.993 
_exptl_absorpt_correction_type    empirical 
_exptl_absorpt_correction_T_min   0.6935 
_exptl_absorpt_correction_T_max   0.7461 
_exptl_absorpt_process_details    sadabs 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       130(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source                    ? 
_diffrn_measurement_device_type   'Bruker APEX-II CCD' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             68752 
_diffrn_reflns_av_unetI/netI      0.0484 
_diffrn_reflns_av_R_equivalents   0.1172 
_diffrn_reflns_limit_h_min        -9 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -29 
_diffrn_reflns_limit_k_max        29 
_diffrn_reflns_limit_l_min        -13 
_diffrn_reflns_limit_l_max        13 
_diffrn_reflns_theta_min          2.057 
_diffrn_reflns_theta_max          25.349 
_diffrn_reflns_theta_full         25.000 
_diffrn_measured_fraction_theta_max   1.000 
_diffrn_measured_fraction_theta_full  1.000 
_diffrn_reflns_Laue_measured_fraction_max    1.000 
_diffrn_reflns_Laue_measured_fraction_full   1.000 
_diffrn_reflns_point_group_measured_fraction_max   1.000 
_diffrn_reflns_point_group_measured_fraction_full  1.000 
_reflns_number_total              4619 
_reflns_number_gt                 3210 
_reflns_threshold_expression      'I > 2σ(I)' 
_reflns_Friedel_coverage          0.000 
_reflns_Friedel_fraction_max      . 
_reflns_Friedel_fraction_full     . 
  
_reflns_special_details 
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
; 
  
_computing_data_collection        'Bruker APEX2' 
_computing_cell_refinement        'Bruker SAINT' 
_computing_data_reduction         'Bruker SAINT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick 2008)' 
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
_refine_special_details           ? 
_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'w=1/[σ²(Fo²)+(0.0407P)²+1.6700P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      ? 
_atom_sites_solution_secondary    ? 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        . 
_refine_ls_number_reflns          4619 
_refine_ls_number_parameters      302 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0868 
_refine_ls_R_factor_gt            0.0477 
_refine_ls_wR_factor_ref          0.1167 
_refine_ls_wR_factor_gt           0.0998 
_refine_ls_goodness_of_fit_ref    1.032 
_refine_ls_restrained_S_all       1.032 
_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_site_symmetry_order 
 _atom_site_calc_flag 
 _atom_site_refinement_flags_posn 
 _atom_site_refinement_flags_adp 
 _atom_site_refinement_flags_occupancy 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Al1 Al 0.51862(7) 0.13718(3) 0.24768(6) 0.02348(18) Uani 1 1 d . . . . . 
N1 N 0.31334(18) 0.14613(7) 0.16634(17) 0.0248(4) Uani 1 1 d . . . . . 
N2 N 0.49990(18) 0.21662(7) 0.22633(16) 0.0221(4) Uani 1 1 d . . . . . 
N3 N 0.71790(18) 0.16662(7) 0.30874(17) 0.0240(4) Uani 1 1 d . . . . . 
C11 C 0.5825(2) 0.08176(9) 0.1281(2) 0.0308(6) Uani 1 1 d . . . . . 
H11A H 0.6158 0.0491 0.1765 0.037 Uiso 1 1 calc R U . . . 
H11B H 0.4990 0.0698 0.0764 0.037 Uiso 1 1 calc R U . . . 
C12 C 0.6946(2) 0.09570(9) 0.0407(2) 0.0296(6) Uani 1 1 d . . . . . 
H12A H 0.7810 0.1058 0.0926 0.036 Uiso 1 1 calc R U . . . 
C13 C 0.6542(3) 0.14549(11) -0.0389(3) 0.0516(8) Uani 1 1 d . . . . . 
H13A H 0.7258 0.1521 -0.0968 0.077 Uiso 1 1 calc R U . . . 
H13B H 0.6459 0.1781 0.0135 0.077 Uiso 1 1 calc R U . . . 
H13C H 0.5646 0.1384 -0.0849 0.077 Uiso 1 1 calc R U . . . 
C14 C 0.7309(3) 0.04670(11) -0.0398(2) 0.0413(7) Uani 1 1 d . . . . . 
H14A H 0.8071 0.0571 -0.0903 0.062 Uiso 1 1 calc R U . . . 
H14B H 0.6489 0.0363 -0.0936 0.062 Uiso 1 1 calc R U . . . 
H14C H 0.7600 0.0152 0.0127 0.062 Uiso 1 1 calc R U . . . 
C21 C 0.4697(3) 0.10233(9) 0.4050(2) 0.0309(6) Uani 1 1 d . . . . . 
H21A H 0.3788 0.0836 0.3880 0.037 Uiso 1 1 calc R U . . . 
H21B H 0.5394 0.0729 0.4248 0.037 Uiso 1 1 calc R U . . . 
C22 C 0.4592(2) 0.13670(10) 0.5221(2) 0.0310(6) Uani 1 1 d . . . . . 
H22A H 0.5513 0.1552 0.5406 0.037 Uiso 1 1 calc R U . . . 
C23 C 0.4306(3) 0.10102(12) 0.6338(2) 0.0503(8) Uani 1 1 d . . . . . 
H23A H 0.4299 0.1245 0.7072 0.075 Uiso 1 1 calc R U . . . 
H23B H 0.5037 0.0729 0.6465 0.075 Uiso 1 1 calc R U . . . 
H23C H 0.3399 0.0828 0.6193 0.075 Uiso 1 1 calc R U . . . 
C24 C 0.3491(3) 0.18210(11) 0.5046(2) 0.0401(7) Uani 1 1 d . . . . . 
H24A H 0.3476 0.2039 0.5804 0.060 Uiso 1 1 calc R U . . . 
H24B H 0.2574 0.1653 0.4857 0.060 Uiso 1 1 calc R U . . . 
H24C H 0.3716 0.2063 0.4366 0.060 Uiso 1 1 calc R U . . . 
C31 C 0.2256(2) 0.10442(9) 0.1332(2) 0.0306(6) Uani 1 1 d . . . . . 
H31A H 0.2563 0.0675 0.1474 0.037 Uiso 1 1 calc R U . . . 
C32 C 0.0940(3) 0.11300(10) 0.0798(2) 0.0346(6) Uani 1 1 d . . . . . 
H32A H 0.0349 0.0826 0.0572 0.041 Uiso 1 1 calc R U . . . 
C33 C 0.0491(3) 0.16693(10) 0.0594(2) 0.0355(6) Uani 1 1 d . . . . . 
H33A H -0.0417 0.1740 0.0227 0.043 Uiso 1 1 calc R U . . . 
C34 C 0.1370(2) 0.21011(10) 0.0928(2) 0.0301(6) Uani 1 1 d . . . . . 
H34A H 0.1074 0.2473 0.0794 0.036 Uiso 1 1 calc R U . . . 
C35 C 0.2698(2) 0.19888(9) 0.1462(2) 0.0231(5) Uani 1 1 d . . . . . 
C41 C 0.3754(2) 0.24001(9) 0.1828(2) 0.0217(5) Uani 1 1 d . . . . . 
C42 C 0.3570(2) 0.29664(9) 0.1753(2) 0.0249(5) Uani 1 1 d . . . . . 
H42A H 0.2688 0.3112 0.1469 0.030 Uiso 1 1 calc R U . . . 
C43 C 0.4682(2) 0.33350(9) 0.2096(2) 0.0236(5) Uani 1 1 d . . . . . 
C44 C 0.5947(2) 0.30874(9) 0.2526(2) 0.0239(5) Uani 1 1 d . . . . . 
H44A H 0.6725 0.3315 0.2765 0.029 Uiso 1 1 calc R U . . . 
C45 C 0.6083(2) 0.25184(8) 0.2609(2) 0.0214(5) Uani 1 1 d . . . . . 
C51 C 0.8278(2) 0.13563(9) 0.3493(2) 0.0283(5) Uani 1 1 d . . . . . 
H51A H 0.8170 0.0966 0.3514 0.034 Uiso 1 1 calc R U . . . 
C52 C 0.9546(2) 0.15770(10) 0.3876(2) 0.0327(6) Uani 1 1 d . . . . . 
H52A H 1.0299 0.1344 0.4154 0.039 Uiso 1 1 calc R U . . . 
C53 C 0.9717(2) 0.21491(10) 0.3851(2) 0.0316(6) Uani 1 1 d . . . . . 
H53A H 1.0588 0.2311 0.4112 0.038 Uiso 1 1 calc R U . . . 
C54 C 0.8606(2) 0.24755(9) 0.3445(2) 0.0270(5) Uani 1 1 d . . . . . 
H54A H 0.8702 0.2867 0.3425 0.032 Uiso 1 1 calc R U . . . 
C55 C 0.7337(2) 0.22284(9) 0.3062(2) 0.0222(5) Uani 1 1 d . . . . . 
C61 C 0.4527(2) 0.39391(9) 0.1977(2) 0.0238(5) Uani 1 1 d . . . . . 
C62 C 0.5561(2) 0.43048(9) 0.2461(2) 0.0326(6) Uani 1 1 d . . . . . 
H62A H 0.6374 0.4161 0.2893 0.039 Uiso 1 1 calc R U . . . 
C63 C 0.5415(3) 0.48720(10) 0.2319(3) 0.0412(7) Uani 1 1 d . . . . . 
H63A H 0.6125 0.5112 0.2658 0.049 Uiso 1 1 calc R U . . . 
C64 C 0.4245(3) 0.50920(10) 0.1690(3) 0.0393(7) Uani 1 1 d . . . . . 
H64A H 0.4154 0.5481 0.1584 0.047 Uiso 1 1 calc R U . . . 
C65 C 0.3215(3) 0.47421(10) 0.1218(2) 0.0375(6) Uani 1 1 d . . . . . 
H65A H 0.2405 0.4890 0.0786 0.045 Uiso 1 1 calc R U . . . 
C66 C 0.3351(2) 0.41765(9) 0.1368(2) 0.0318(6) Uani 1 1 d . . . . . 
H66A H 0.2619 0.3942 0.1047 0.038 Uiso 1 1 calc R U . . . 
  
  
_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 N2 1.9407(18) . ? 
Al1 C21 1.994(2) . ? 
Al1 C11 1.995(2) . ? 
Al1 N3 2.1071(19) . ? 
Al1 N1 2.1163(19) . ? 
N1 C31 1.347(3) . ? 
N1 C35 1.355(3) . ? 
N2 C45 1.377(3) . ? 
N2 C41 1.377(3) . ? 
N3 C51 1.344(3) . ? 
N3 C55 1.367(3) . ? 
C11 C12 1.526(3) . ? 
C11 H11A 0.9900 . ? 
C11 H11B 0.9900 . ? 
C12 C13 1.517(3) . ? 
C12 C14 1.529(3) . ? 
C12 H12A 1.0000 . ? 
C13 H13A 0.9800 . ? 
C13 H13B 0.9800 . ? 
C13 H13C 0.9800 . ? 
C14 H14A 0.9800 . ? 
C14 H14B 0.9800 . ? 
C14 H14C 0.9800 . ? 
C21 C22 1.531(3) . ? 
C21 H21A 0.9900 . ? 
C21 H21B 0.9900 . ? 
C22 C24 1.528(3) . ? 
C22 C23 1.531(3) . ? 
C22 H22A 1.0000 . ? 
C23 H23A 0.9800 . ? 
C23 H23B 0.9800 . ? 
C23 H23C 0.9800 . ? 
C24 H24A 0.9800 . ? 
C24 H24B 0.9800 . ? 
C24 H24C 0.9800 . ? 
C31 C32 1.370(3) . ? 
C31 H31A 0.9500 . ? 
C32 C33 1.386(3) . ? 
C32 H32A 0.9500 . ? 
C33 C34 1.375(3) . ? 
C33 H33A 0.9500 . ? 
C34 C35 1.391(3) . ? 
C34 H34A 0.9500 . ? 
C35 C41 1.456(3) . ? 
C41 C42 1.381(3) . ? 
C42 C43 1.421(3) . ? 
C42 H42A 0.9500 . ? 
C43 C44 1.406(3) . ? 
C43 C61 1.472(3) . ? 
C44 C45 1.384(3) . ? 
C44 H44A 0.9500 . ? 
C45 C55 1.451(3) . ? 
C51 C52 1.369(3) . ? 
C51 H51A 0.9500 . ? 
C52 C53 1.393(3) . ? 
C52 H52A 0.9500 . ? 
C53 C54 1.375(3) . ? 
C53 H53A 0.9500 . ? 
C54 C55 1.396(3) . ? 
C54 H54A 0.9500 . ? 
C61 C66 1.393(3) . ? 
C61 C62 1.404(3) . ? 
C62 C63 1.385(3) . ? 
C62 H62A 0.9500 . ? 
C63 C64 1.381(4) . ? 
C63 H63A 0.9500 . ? 
C64 C65 1.374(3) . ? 
C64 H64A 0.9500 . ? 
C65 C66 1.382(3) . ? 
C65 H65A 0.9500 . ? 
C66 H66A 0.9500 . ? 
  
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 
N2 Al1 C21 119.66(9) . . ? 
N2 Al1 C11 128.05(9) . . ? 
C21 Al1 C11 112.29(10) . . ? 
N2 Al1 N3 77.19(7) . . ? 
C21 Al1 N3 97.90(9) . . ? 
C11 Al1 N3 96.68(9) . . ? 
N2 Al1 N1 76.88(7) . . ? 
C21 Al1 N1 97.56(9) . . ? 
C11 Al1 N1 96.76(9) . . ? 
N3 Al1 N1 153.88(8) . . ? 
C31 N1 C35 118.70(19) . . ? 
C31 N1 Al1 125.69(16) . . ? 
C35 N1 Al1 115.61(14) . . ? 
C45 N2 C41 117.58(18) . . ? 
C45 N2 Al1 121.12(14) . . ? 
C41 N2 Al1 121.20(14) . . ? 
C51 N3 C55 118.31(19) . . ? 
C51 N3 Al1 126.29(15) . . ? 
C55 N3 Al1 115.40(14) . . ? 
C12 C11 Al1 121.53(16) . . ? 
C12 C11 H11A 106.9 . . ? 
Al1 C11 H11A 106.9 . . ? 
C12 C11 H11B 106.9 . . ? 
Al1 C11 H11B 106.9 . . ? 
H11A C11 H11B 106.7 . . ? 
C13 C12 C11 111.5(2) . . ? 
C13 C12 C14 110.3(2) . . ? 
C11 C12 C14 112.8(2) . . ? 
C13 C12 H12A 107.3 . . ? 
C11 C12 H12A 107.3 . . ? 
C14 C12 H12A 107.3 . . ? 
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 . . ? 
C22 C21 Al1 121.31(16) . . ? 
C22 C21 H21A 107.0 . . ? 
Al1 C21 H21A 107.0 . . ? 
C22 C21 H21B 107.0 . . ? 
Al1 C21 H21B 107.0 . . ? 
H21A C21 H21B 106.7 . . ? 
C24 C22 C21 111.9(2) . . ? 
C24 C22 C23 109.9(2) . . ? 
C21 C22 C23 112.5(2) . . ? 
C24 C22 H22A 107.4 . . ? 
C21 C22 H22A 107.4 . . ? 
C23 C22 H22A 107.4 . . ? 
C22 C23 H23A 109.5 . . ? 
C22 C23 H23B 109.5 . . ? 
H23A C23 H23B 109.5 . . ? 
C22 C23 H23C 109.5 . . ? 
H23A C23 H23C 109.5 . . ? 
H23B C23 H23C 109.5 . . ? 
C22 C24 H24A 109.5 . . ? 
C22 C24 H24B 109.5 . . ? 
H24A C24 H24B 109.5 . . ? 
C22 C24 H24C 109.5 . . ? 
H24A C24 H24C 109.5 . . ? 
H24B C24 H24C 109.5 . . ? 
N1 C31 C32 122.8(2) . . ? 
N1 C31 H31A 118.6 . . ? 
C32 C31 H31A 118.6 . . ? 
C31 C32 C33 118.6(2) . . ? 
C31 C32 H32A 120.7 . . ? 
C33 C32 H32A 120.7 . . ? 
C34 C33 C32 119.5(2) . . ? 
C34 C33 H33A 120.2 . . ? 
C32 C33 H33A 120.2 . . ? 
C33 C34 C35 119.4(2) . . ? 
C33 C34 H34A 120.3 . . ? 
C35 C34 H34A 120.3 . . ? 
N1 C35 C34 121.0(2) . . ? 
N1 C35 C41 113.36(19) . . ? 
C34 C35 C41 125.6(2) . . ? 
N2 C41 C42 122.1(2) . . ? 
N2 C41 C35 112.72(18) . . ? 
C42 C41 C35 125.2(2) . . ? 
C41 C42 C43 121.0(2) . . ? 
C41 C42 H42A 119.5 . . ? 
C43 C42 H42A 119.5 . . ? 
C44 C43 C42 115.97(19) . . ? 
C44 C43 C61 122.1(2) . . ? 
C42 C43 C61 121.9(2) . . ? 
C45 C44 C43 121.3(2) . . ? 
C45 C44 H44A 119.3 . . ? 
C43 C44 H44A 119.3 . . ? 
N2 C45 C44 122.06(19) . . ? 
N2 C45 C55 112.90(18) . . ? 
C44 C45 C55 125.0(2) . . ? 
N3 C51 C52 123.1(2) . . ? 
N3 C51 H51A 118.5 . . ? 
C52 C51 H51A 118.5 . . ? 
C51 C52 C53 119.0(2) . . ? 
C51 C52 H52A 120.5 . . ? 
C53 C52 H52A 120.5 . . ? 
C54 C53 C52 119.0(2) . . ? 
C54 C53 H53A 120.5 . . ? 
C52 C53 H53A 120.5 . . ? 
C53 C54 C55 119.6(2) . . ? 
C53 C54 H54A 120.2 . . ? 
C55 C54 H54A 120.2 . . ? 
N3 C55 C54 121.0(2) . . ? 
N3 C55 C45 113.33(18) . . ? 
C54 C55 C45 125.7(2) . . ? 
C66 C61 C62 116.6(2) . . ? 
C66 C61 C43 121.6(2) . . ? 
C62 C61 C43 121.8(2) . . ? 
C63 C62 C61 121.2(2) . . ? 
C63 C62 H62A 119.4 . . ? 
C61 C62 H62A 119.4 . . ? 
C64 C63 C62 120.6(2) . . ? 
C64 C63 H63A 119.7 . . ? 
C62 C63 H63A 119.7 . . ? 
C65 C64 C63 119.3(2) . . ? 
C65 C64 H64A 120.4 . . ? 
C63 C64 H64A 120.4 . . ? 
C64 C65 C66 120.3(2) . . ? 
C64 C65 H65A 119.8 . . ? 
C66 C65 H65A 119.8 . . ? 
C65 C66 C61 122.1(2) . . ? 
C65 C66 H66A 119.0 . . ? 
C61 C66 H66A 119.0 . . ? 
  
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 
Al1 C11 C12 C13 -57.1(3) . . . . ? 
Al1 C11 C12 C14 178.14(17) . . . . ? 
Al1 C21 C22 C24 59.7(3) . . . . ? 
Al1 C21 C22 C23 -175.98(18) . . . . ? 
C35 N1 C31 C32 0.1(3) . . . . ? 
Al1 N1 C31 C32 -179.42(18) . . . . ? 
N1 C31 C32 C33 -0.2(4) . . . . ? 
C31 C32 C33 C34 0.2(4) . . . . ? 
C32 C33 C34 C35 0.1(4) . . . . ? 
C31 N1 C35 C34 0.2(3) . . . . ? 
Al1 N1 C35 C34 179.72(16) . . . . ? 
C31 N1 C35 C41 -178.36(19) . . . . ? 
Al1 N1 C35 C41 1.2(2) . . . . ? 
C33 C34 C35 N1 -0.3(3) . . . . ? 
C33 C34 C35 C41 178.1(2) . . . . ? 
C45 N2 C41 C42 -1.1(3) . . . . ? 
Al1 N2 C41 C42 175.25(17) . . . . ? 
C45 N2 C41 C35 178.51(18) . . . . ? 
Al1 N2 C41 C35 -5.2(2) . . . . ? 
N1 C35 C41 N2 2.2(3) . . . . ? 
C34 C35 C41 N2 -176.2(2) . . . . ? 
N1 C35 C41 C42 -178.2(2) . . . . ? 
C34 C35 C41 C42 3.3(4) . . . . ? 
N2 C41 C42 C43 1.7(3) . . . . ? 
C35 C41 C42 C43 -177.8(2) . . . . ? 
C41 C42 C43 C44 -1.0(3) . . . . ? 
C41 C42 C43 C61 177.6(2) . . . . ? 
C42 C43 C44 C45 -0.1(3) . . . . ? 
C61 C43 C44 C45 -178.7(2) . . . . ? 
C41 N2 C45 C44 -0.1(3) . . . . ? 
Al1 N2 C45 C44 -176.45(17) . . . . ? 
C41 N2 C45 C55 179.45(18) . . . . ? 
Al1 N2 C45 C55 3.1(2) . . . . ? 
C43 C44 C45 N2 0.7(3) . . . . ? 
C43 C44 C45 C55 -178.8(2) . . . . ? 
C55 N3 C51 C52 -0.3(3) . . . . ? 
Al1 N3 C51 C52 179.98(17) . . . . ? 
N3 C51 C52 C53 0.1(4) . . . . ? 
C51 C52 C53 C54 0.1(4) . . . . ? 
C52 C53 C54 C55 -0.3(4) . . . . ? 
C51 N3 C55 C54 0.1(3) . . . . ? 
Al1 N3 C55 C54 179.90(16) . . . . ? 
C51 N3 C55 C45 180.00(19) . . . . ? 
Al1 N3 C55 C45 -0.2(2) . . . . ? 
C53 C54 C55 N3 0.1(3) . . . . ? 
C53 C54 C55 C45 -179.7(2) . . . . ? 
N2 C45 C55 N3 -1.7(3) . . . . ? 
C44 C45 C55 N3 177.9(2) . . . . ? 
N2 C45 C55 C54 178.2(2) . . . . ? 
C44 C45 C55 C54 -2.2(4) . . . . ? 
C44 C43 C61 C66 169.4(2) . . . . ? 
C42 C43 C61 C66 -9.0(3) . . . . ? 
C44 C43 C61 C62 -9.9(3) . . . . ? 
C42 C43 C61 C62 171.6(2) . . . . ? 
C66 C61 C62 C63 -0.8(3) . . . . ? 
C43 C61 C62 C63 178.5(2) . . . . ? 
C61 C62 C63 C64 -0.3(4) . . . . ? 
C62 C63 C64 C65 0.9(4) . . . . ? 
C63 C64 C65 C66 -0.2(4) . . . . ? 
C64 C65 C66 C61 -1.0(4) . . . . ? 
C62 C61 C66 C65 1.5(4) . . . . ? 
C43 C61 C66 C65 -177.9(2) . . . . ? 
  
_refine_diff_density_max    0.260 
_refine_diff_density_min   -0.225 
_refine_diff_density_rms    0.047 
  
  
  
