# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1483525'
_audit_update_record             
;
2016-06-05 deposited with the CCDC.
2016-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H34 Al2 N2 O2'
_chemical_formula_weight         484.53

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'
O O 0.0106 0.0060 '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                   10.649(2)
_cell_length_b                   10.0527(18)
_cell_length_c                   12.321(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.931(4)
_cell_angle_gamma                90.00
_cell_volume                     1303.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    4226
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             516
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9727
_exptl_absorpt_correction_T_max  0.9835
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 5.814
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            16257
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0116
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         27.50
_reflns_number_total             2981
_reflns_number_gt                2686
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0474P)²+0.4746P] where P=(Fo²+2Fc²)/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         2981
_refine_ls_number_parameters     156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0877
_refine_ls_wR_factor_gt          0.0852
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_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 0.68698(3) 0.22267(3) -0.09158(3) 0.01663(10) Uani 1 1 d . . .
O1 O 0.84160(7) 0.25260(8) -0.01315(6) 0.01932(17) Uani 1 1 d . . .
N1 N 0.66330(8) 0.05419(9) -0.02138(7) 0.01615(19) Uani 1 1 d . . .
C1 C 0.91162(10) 0.17501(11) 0.05753(8) 0.0158(2) Uani 1 1 d . . .
C2 C 1.04201(10) 0.22193(11) 0.09907(9) 0.0181(2) Uani 1 1 d . . .
C3 C 1.09644(11) 0.32407(13) 0.04542(10) 0.0243(2) Uani 1 1 d . . .
H3 H 1.0477 0.3680 -0.0152 0.029 Uiso 1 1 calc R . .
C4 C 1.22194(12) 0.36186(14) 0.08046(11) 0.0310(3) Uani 1 1 d . . .
H4 H 1.2591 0.4309 0.0435 0.037 Uiso 1 1 calc R . .
C5 C 1.29268(12) 0.29796(14) 0.16995(12) 0.0322(3) Uani 1 1 d . . .
H5 H 1.3788 0.3225 0.1932 0.039 Uiso 1 1 calc R . .
C6 C 1.23800(11) 0.19869(13) 0.22527(11) 0.0278(3) Uani 1 1 d . . .
H6 H 1.2868 0.1563 0.2867 0.033 Uiso 1 1 calc R . .
C7 C 1.11193(10) 0.16029(11) 0.19161(9) 0.0206(2) Uani 1 1 d . . .
C8 C 1.04533(11) 0.05915(12) 0.25268(9) 0.0231(2) Uani 1 1 d . . .
H8A H 0.9921 0.1052 0.3001 0.028 Uiso 1 1 calc R . .
H8B H 1.1091 0.0048 0.3003 0.028 Uiso 1 1 calc R . .
C9 C 0.96235(10) -0.03066(11) 0.17181(9) 0.0202(2) Uani 1 1 d . . .
H9A H 1.0169 -0.0865 0.1321 0.024 Uiso 1 1 calc R . .
H9B H 0.9120 -0.0904 0.2123 0.024 Uiso 1 1 calc R . .
C10 C 0.87344(10) 0.05161(11) 0.09011(8) 0.0163(2) Uani 1 1 d . . .
C11 C 0.75210(10) -0.00190(11) 0.04906(8) 0.0168(2) Uani 1 1 d . . .
H11 H 0.7334 -0.0873 0.0755 0.020 Uiso 1 1 calc R . .
C12 C 0.54109(10) -0.01617(11) -0.04423(9) 0.0184(2) Uani 1 1 d . . .
H12A H 0.5563 -0.1133 -0.0457 0.022 Uiso 1 1 calc R . .
H12B H 0.4957 0.0108 -0.1172 0.022 Uiso 1 1 calc R . .
C13 C 0.55382(11) 0.34622(12) -0.06221(10) 0.0251(3) Uani 1 1 d . . .
H13A H 0.5726 0.3773 0.0140 0.038 Uiso 1 1 calc R . .
H13B H 0.4715 0.3006 -0.0738 0.038 Uiso 1 1 calc R . .
H13C H 0.5509 0.4225 -0.1121 0.038 Uiso 1 1 calc R . .
C14 C 0.69430(12) 0.19625(13) -0.24817(10) 0.0268(3) Uani 1 1 d . . .
H14A H 0.7833 0.1944 -0.2598 0.040 Uiso 1 1 calc R . .
H14B H 0.6499 0.2694 -0.2906 0.040 Uiso 1 1 calc R . .
H14C H 0.6534 0.1117 -0.2724 0.040 Uiso 1 1 calc R . .


_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 O1 1.8004(9) . ?
Al1 N1 1.9359(10) . ?
Al1 C13 1.9605(12) . ?
Al1 C14 1.9611(13) . ?
O1 C1 1.3119(13) . ?
N1 C11 1.3080(14) . ?
N1 C12 1.4696(13) . ?
C1 C10 1.3842(15) . ?
C1 C2 1.4806(14) . ?
C2 C3 1.3951(16) . ?
C2 C7 1.4052(16) . ?
C3 C4 1.3920(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.3967(16) . ?
C6 H6 0.9500 . ?
C7 C8 1.5061(17) . ?
C8 C9 1.5217(16) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.5158(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.4184(14) . ?
C11 H11 0.9500 . ?
C12 C12 1.535(2) 3_655 ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

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
O1 Al1 N1 94.48(4) . . ?
O1 Al1 C13 114.99(5) . . ?
N1 Al1 C13 108.88(5) . . ?
O1 Al1 C14 112.21(5) . . ?
N1 Al1 C14 110.42(5) . . ?
C13 Al1 C14 114.06(5) . . ?
C1 O1 Al1 129.43(7) . . ?
C11 N1 C12 116.56(9) . . ?
C11 N1 Al1 122.87(7) . . ?
C12 N1 Al1 120.56(7) . . ?
O1 C1 C10 124.27(10) . . ?
O1 C1 C2 116.48(9) . . ?
C10 C1 C2 119.15(10) . . ?
C3 C2 C7 120.15(10) . . ?
C3 C2 C1 120.47(10) . . ?
C7 C2 C1 119.36(10) . . ?
C4 C3 C2 120.23(12) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.68(12) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.30(11) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 120.71(12) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C2 118.87(11) . . ?
C6 C7 C8 122.94(11) . . ?
C2 C7 C8 118.15(10) . . ?
C7 C8 C9 110.12(9) . . ?
C7 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C8 110.52(9) . . ?
C10 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C1 C10 C11 121.92(10) . . ?
C1 C10 C9 120.02(9) . . ?
C11 C10 C9 118.06(10) . . ?
N1 C11 C10 126.72(10) . . ?
N1 C11 H11 116.6 . . ?
C10 C11 H11 116.6 . . ?
N1 C12 C12 110.34(11) . 3_655 ?
N1 C12 H12A 109.6 . . ?
C12 C12 H12A 109.6 3_655 . ?
N1 C12 H12B 109.6 . . ?
C12 C12 H12B 109.6 3_655 . ?
H12A C12 H12B 108.1 . . ?
Al1 C13 H13A 109.5 . . ?
Al1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Al1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Al1 C14 H14A 109.5 . . ?
Al1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Al1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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
N1 Al1 O1 C1 5.68(10) . . . . ?
C13 Al1 O1 C1 118.93(9) . . . . ?
C14 Al1 O1 C1 -108.52(10) . . . . ?
O1 Al1 N1 C11 -5.64(9) . . . . ?
C13 Al1 N1 C11 -123.98(9) . . . . ?
C14 Al1 N1 C11 110.07(9) . . . . ?
O1 Al1 N1 C12 173.22(8) . . . . ?
C13 Al1 N1 C12 54.88(9) . . . . ?
C14 Al1 N1 C12 -71.07(9) . . . . ?
Al1 O1 C1 C10 -3.63(16) . . . . ?
Al1 O1 C1 C2 172.92(7) . . . . ?
O1 C1 C2 C3 -15.58(15) . . . . ?
C10 C1 C2 C3 161.15(10) . . . . ?
O1 C1 C2 C7 166.04(9) . . . . ?
C10 C1 C2 C7 -17.23(15) . . . . ?
C7 C2 C3 C4 2.61(17) . . . . ?
C1 C2 C3 C4 -175.76(11) . . . . ?
C2 C3 C4 C5 -0.53(19) . . . . ?
C3 C4 C5 C6 -1.1(2) . . . . ?
C4 C5 C6 C7 0.66(19) . . . . ?
C5 C6 C7 C2 1.40(17) . . . . ?
C5 C6 C7 C8 -176.15(11) . . . . ?
C3 C2 C7 C6 -3.03(16) . . . . ?
C1 C2 C7 C6 175.36(10) . . . . ?
C3 C2 C7 C8 174.64(10) . . . . ?
C1 C2 C7 C8 -6.97(15) . . . . ?
C6 C7 C8 C9 -140.16(11) . . . . ?
C2 C7 C8 C9 42.27(13) . . . . ?
C7 C8 C9 C10 -53.21(12) . . . . ?
O1 C1 C10 C11 -0.36(16) . . . . ?
C2 C1 C10 C11 -176.83(9) . . . . ?
O1 C1 C10 C9 179.53(9) . . . . ?
C2 C1 C10 C9 3.06(15) . . . . ?
C8 C9 C10 C1 32.49(14) . . . . ?
C8 C9 C10 C11 -147.61(10) . . . . ?
C12 N1 C11 C10 -174.91(9) . . . . ?
Al1 N1 C11 C10 3.99(15) . . . . ?
C1 C10 C11 N1 -0.15(17) . . . . ?
C9 C10 C11 N1 179.96(10) . . . . ?
C11 N1 C12 C12 83.01(14) . . . 3_655 ?
Al1 N1 C12 C12 -95.93(12) . . . 3_655 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.042
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1483526'
_audit_update_record             
;
2016-06-05 deposited with the CCDC.
2016-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H40 Al2 N2 O2'
_chemical_formula_weight         538.62

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'
O O 0.0106 0.0060 '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                   10.1875(7)
_cell_length_b                   23.8487(16)
_cell_length_c                   12.0803(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.1673(16)
_cell_angle_gamma                90.00
_cell_volume                     2918.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    5232
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      28

_exptl_crystal_description       prism
_exptl_crystal_colour            cololess
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1152
_exptl_absorpt_coefficient_mu    0.131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9870
_exptl_absorpt_correction_T_max  0.9896
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 5.814
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            39454
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0144
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         28.72
_reflns_number_total             7499
_reflns_number_gt                6519
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0526P)²+1.0911P] where P=(Fo²+2Fc²)/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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7499
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0969
_refine_ls_wR_factor_gt          0.0929
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_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 0.13528(3) 0.120436(13) 0.52278(3) 0.01519(8) Uani 1 1 d . . .
Al2 Al 0.63811(3) 0.087209(14) 0.81686(3) 0.01531(8) Uani 1 1 d . . .
O1 O 0.17259(8) 0.19317(3) 0.50214(6) 0.01901(17) Uani 1 1 d . . .
O2 O 0.67933(8) 0.15822(3) 0.78313(6) 0.01731(16) Uani 1 1 d . . .
N1 N 0.24875(9) 0.11378(4) 0.66227(7) 0.01400(17) Uani 1 1 d . . .
N2 N 0.51933(9) 0.07657(4) 0.68092(7) 0.01456(17) Uani 1 1 d . . .
C12 C 0.28761(10) 0.05967(4) 0.71533(9) 0.01450(19) Uani 1 1 d . . .
H12A H 0.3102 0.0661 0.7969 0.017 Uiso 1 1 calc R . .
C26 C 0.41085(10) 0.03551(4) 0.66740(9) 0.0149(2) Uani 1 1 d . . .
H26A H 0.3878 0.0284 0.5860 0.018 Uiso 1 1 calc R . .
C29 C 0.45085(11) -0.02031(5) 0.72408(10) 0.0193(2) Uani 1 1 d . . .
H29A H 0.5281 -0.0359 0.6915 0.023 Uiso 1 1 calc R . .
H29B H 0.4766 -0.0139 0.8044 0.023 Uiso 1 1 calc R . .
C30 C 0.33685(12) -0.06237(5) 0.70936(11) 0.0237(2) Uani 1 1 d . . .
H30A H 0.3167 -0.0715 0.6294 0.028 Uiso 1 1 calc R . .
H30B H 0.3634 -0.0974 0.7495 0.028 Uiso 1 1 calc R . .
C31 C 0.21373(12) -0.03875(5) 0.75367(11) 0.0247(2) Uani 1 1 d . . .
H31A H 0.2308 -0.0338 0.8353 0.030 Uiso 1 1 calc R . .
H31B H 0.1401 -0.0657 0.7386 0.030 Uiso 1 1 calc R . .
C32 C 0.17403(11) 0.01754(5) 0.69951(10) 0.0202(2) Uani 1 1 d . . .
H32A H 0.1479 0.0119 0.6190 0.024 Uiso 1 1 calc R . .
H32B H 0.0969 0.0327 0.7329 0.024 Uiso 1 1 calc R . .
C11 C 0.29149(10) 0.15912(4) 0.71705(9) 0.0149(2) Uani 1 1 d . . .
H11A H 0.3380 0.1532 0.7885 0.018 Uiso 1 1 calc R . .
C10 C 0.27616(11) 0.21578(4) 0.68182(9) 0.0153(2) Uani 1 1 d . . .
C1 C 0.21902(10) 0.23001(4) 0.57670(8) 0.0144(2) Uani 1 1 d . . .
C2 C 0.20547(10) 0.28960(4) 0.54459(9) 0.0151(2) Uani 1 1 d . . .
C3 C 0.11998(11) 0.30532(5) 0.45142(9) 0.0181(2) Uani 1 1 d . . .
H3A H 0.0753 0.2773 0.4059 0.022 Uiso 1 1 calc R . .
C4 C 0.09981(12) 0.36157(5) 0.42494(10) 0.0218(2) Uani 1 1 d . . .
H4A H 0.0414 0.3720 0.3617 0.026 Uiso 1 1 calc R . .
C5 C 0.16535(13) 0.40241(5) 0.49133(10) 0.0232(2) Uani 1 1 d . . .
H5A H 0.1502 0.4410 0.4746 0.028 Uiso 1 1 calc R . .
C6 C 0.25335(12) 0.38701(5) 0.58236(10) 0.0215(2) Uani 1 1 d . . .
H6A H 0.2994 0.4153 0.6263 0.026 Uiso 1 1 calc R . .
C7 C 0.27495(11) 0.33083(4) 0.61009(9) 0.0167(2) Uani 1 1 d . . .
C8 C 0.37288(12) 0.31275(5) 0.70565(10) 0.0200(2) Uani 1 1 d . . .
H8A H 0.3882 0.3439 0.7596 0.024 Uiso 1 1 calc R . .
H8B H 0.4581 0.3036 0.6776 0.024 Uiso 1 1 calc R . .
C9 C 0.32225(12) 0.26156(5) 0.76408(9) 0.0202(2) Uani 1 1 d . . .
H9A H 0.3936 0.2468 0.8183 0.024 Uiso 1 1 calc R . .
H9B H 0.2480 0.2729 0.8057 0.024 Uiso 1 1 calc R . .
C25 C 0.52966(10) 0.10949(4) 0.59467(9) 0.01507(19) Uani 1 1 d . . .
H25A H 0.4779 0.0993 0.5275 0.018 Uiso 1 1 calc R . .
C24 C 0.60815(10) 0.15799(4) 0.58981(8) 0.01476(19) Uani 1 1 d . . .
C15 C 0.67600(10) 0.18104(4) 0.68444(8) 0.01388(19) Uani 1 1 d . . .
C16 C 0.75073(10) 0.23356(4) 0.67651(8) 0.01447(19) Uani 1 1 d . . .
C17 C 0.84586(11) 0.24929(5) 0.76291(9) 0.0184(2) Uani 1 1 d . . .
H17A H 0.8575 0.2277 0.8293 0.022 Uiso 1 1 calc R . .
C18 C 0.92369(12) 0.29654(5) 0.75189(9) 0.0204(2) Uani 1 1 d . . .
H18A H 0.9883 0.3073 0.8107 0.024 Uiso 1 1 calc R . .
C19 C 0.90651(12) 0.32792(5) 0.65462(10) 0.0197(2) Uani 1 1 d . . .
H19A H 0.9613 0.3595 0.6459 0.024 Uiso 1 1 calc R . .
C20 C 0.80928(11) 0.31325(5) 0.56984(9) 0.0186(2) Uani 1 1 d . . .
H20A H 0.7970 0.3355 0.5043 0.022 Uiso 1 1 calc R . .
C21 C 0.72971(11) 0.26644(4) 0.57973(8) 0.0153(2) Uani 1 1 d . . .
C22 C 0.62014(11) 0.25027(5) 0.49140(9) 0.0182(2) Uani 1 1 d . . .
H22A H 0.6362 0.2675 0.4195 0.022 Uiso 1 1 calc R . .
H22B H 0.5349 0.2646 0.5122 0.022 Uiso 1 1 calc R . .
C23 C 0.61288(11) 0.18677(5) 0.47848(9) 0.0179(2) Uani 1 1 d . . .
H23A H 0.5331 0.1767 0.4283 0.022 Uiso 1 1 calc R . .
H23B H 0.6910 0.1734 0.4440 0.022 Uiso 1 1 calc R . .
C13 C -0.05051(12) 0.11174(6) 0.54596(12) 0.0303(3) Uani 1 1 d . . .
H13A H -0.0703 0.1352 0.6087 0.045 Uiso 1 1 calc R . .
H13B H -0.0683 0.0724 0.5622 0.045 Uiso 1 1 calc R . .
H13C H -0.1061 0.1233 0.4786 0.045 Uiso 1 1 calc R . .
C14 C 0.19673(14) 0.07706(5) 0.40044(10) 0.0259(3) Uani 1 1 d . . .
H14A H 0.2907 0.0846 0.3964 0.039 Uiso 1 1 calc R . .
H14B H 0.1462 0.0879 0.3301 0.039 Uiso 1 1 calc R . .
H14C H 0.1841 0.0370 0.4137 0.039 Uiso 1 1 calc R . .
C27 C 0.54721(13) 0.08722(5) 0.95234(10) 0.0244(2) Uani 1 1 d . . .
H27A H 0.4695 0.1116 0.9413 0.037 Uiso 1 1 calc R . .
H27B H 0.6074 0.1011 1.0151 0.037 Uiso 1 1 calc R . .
H27C H 0.5195 0.0490 0.9681 0.037 Uiso 1 1 calc R . .
C28 C 0.79735(12) 0.04093(5) 0.81965(11) 0.0252(2) Uani 1 1 d . . .
H28A H 0.8340 0.0442 0.7482 0.038 Uiso 1 1 calc R . .
H28B H 0.7748 0.0017 0.8325 0.038 Uiso 1 1 calc R . .
H28C H 0.8628 0.0538 0.8797 0.038 Uiso 1 1 calc R . .


_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 O1 1.7990(9) . ?
Al1 N1 1.9448(10) . ?
Al1 C13 1.9539(13) . ?
Al1 C14 1.9609(12) . ?
Al2 O2 1.8021(8) . ?
Al2 N2 1.9490(10) . ?
Al2 C28 1.9594(13) . ?
Al2 C27 1.9651(12) . ?
O1 C1 1.3097(12) . ?
O2 C15 1.3076(12) . ?
N1 C11 1.3171(14) . ?
N1 C12 1.4761(13) . ?
N2 C25 1.3178(14) . ?
N2 C26 1.4726(13) . ?
C12 C32 1.5288(15) . ?
C12 C26 1.5490(15) . ?
C12 H12A 1.0000 . ?
C26 C29 1.5319(14) . ?
C26 H26A 1.0000 . ?
C29 C30 1.5305(16) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.5236(18) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.5288(16) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C11 C10 1.4203(14) . ?
C11 H11A 0.9500 . ?
C10 C1 1.3813(14) . ?
C10 C9 1.5165(14) . ?
C1 C2 1.4755(14) . ?
C2 C3 1.3983(15) . ?
C2 C7 1.4049(15) . ?
C3 C4 1.3894(15) . ?
C3 H3A 0.9500 . ?
C4 C5 1.3866(18) . ?
C4 H4A 0.9500 . ?
C5 C6 1.3914(17) . ?
C5 H5A 0.9500 . ?
C6 C7 1.3928(15) . ?
C6 H6A 0.9500 . ?
C7 C8 1.5055(15) . ?
C8 C9 1.5274(16) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C25 C24 1.4109(15) . ?
C25 H25A 0.9500 . ?
C24 C15 1.3846(14) . ?
C24 C23 1.5153(14) . ?
C15 C16 1.4743(14) . ?
C16 C17 1.3971(15) . ?
C16 C21 1.4050(14) . ?
C17 C18 1.3923(16) . ?
C17 H17A 0.9500 . ?
C18 C19 1.3882(16) . ?
C18 H18A 0.9500 . ?
C19 C20 1.3908(16) . ?
C19 H19A 0.9500 . ?
C20 C21 1.3922(15) . ?
C20 H20A 0.9500 . ?
C21 C22 1.5091(15) . ?
C22 C23 1.5235(15) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

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
O1 Al1 N1 94.82(4) . . ?
O1 Al1 C13 110.16(5) . . ?
N1 Al1 C13 111.22(5) . . ?
O1 Al1 C14 108.36(5) . . ?
N1 Al1 C14 113.69(5) . . ?
C13 Al1 C14 116.39(6) . . ?
O2 Al2 N2 94.04(4) . . ?
O2 Al2 C28 108.70(5) . . ?
N2 Al2 C28 112.28(5) . . ?
O2 Al2 C27 109.29(5) . . ?
N2 Al2 C27 113.35(5) . . ?
C28 Al2 C27 116.69(6) . . ?
C1 O1 Al1 128.14(7) . . ?
C15 O2 Al2 127.84(7) . . ?
C11 N1 C12 116.16(9) . . ?
C11 N1 Al1 120.13(7) . . ?
C12 N1 Al1 123.66(7) . . ?
C25 N2 C26 115.55(9) . . ?
C25 N2 Al2 119.58(7) . . ?
C26 N2 Al2 124.79(7) . . ?
N1 C12 C32 110.87(9) . . ?
N1 C12 C26 110.69(8) . . ?
C32 C12 C26 109.99(9) . . ?
N1 C12 H12A 108.4 . . ?
C32 C12 H12A 108.4 . . ?
C26 C12 H12A 108.4 . . ?
N2 C26 C29 111.59(9) . . ?
N2 C26 C12 109.87(8) . . ?
C29 C26 C12 110.09(9) . . ?
N2 C26 H26A 108.4 . . ?
C29 C26 H26A 108.4 . . ?
C12 C26 H26A 108.4 . . ?
C30 C29 C26 110.82(9) . . ?
C30 C29 H29A 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C31 C30 C29 111.09(10) . . ?
C31 C30 H30A 109.4 . . ?
C29 C30 H30A 109.4 . . ?
C31 C30 H30B 109.4 . . ?
C29 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C30 C31 C32 111.36(10) . . ?
C30 C31 H31A 109.4 . . ?
C32 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C12 C32 C31 111.20(9) . . ?
C12 C32 H32A 109.4 . . ?
C31 C32 H32A 109.4 . . ?
C12 C32 H32B 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
N1 C11 C10 127.64(10) . . ?
N1 C11 H11A 116.2 . . ?
C10 C11 H11A 116.2 . . ?
C1 C10 C11 122.09(10) . . ?
C1 C10 C9 119.72(9) . . ?
C11 C10 C9 118.18(9) . . ?
O1 C1 C10 123.56(10) . . ?
O1 C1 C2 116.65(9) . . ?
C10 C1 C2 119.78(9) . . ?
C3 C2 C7 119.88(10) . . ?
C3 C2 C1 120.16(10) . . ?
C7 C2 C1 119.92(9) . . ?
C4 C3 C2 120.54(11) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C5 C4 C3 119.67(11) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
C4 C5 C6 120.07(11) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C5 C6 C7 121.05(11) . . ?
C5 C6 H6A 119.5 . . ?
C7 C6 H6A 119.5 . . ?
C6 C7 C2 118.74(10) . . ?
C6 C7 C8 122.31(10) . . ?
C2 C7 C8 118.92(10) . . ?
C7 C8 C9 110.76(9) . . ?
C7 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C8 111.64(9) . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
N2 C25 C24 127.95(10) . . ?
N2 C25 H25A 116.0 . . ?
C24 C25 H25A 116.0 . . ?
C15 C24 C25 121.74(9) . . ?
C15 C24 C23 119.49(9) . . ?
C25 C24 C23 118.71(9) . . ?
O2 C15 C24 123.32(10) . . ?
O2 C15 C16 116.73(9) . . ?
C24 C15 C16 119.95(9) . . ?
C17 C16 C21 120.22(10) . . ?
C17 C16 C15 120.08(9) . . ?
C21 C16 C15 119.65(9) . . ?
C18 C17 C16 120.15(10) . . ?
C18 C17 H17A 119.9 . . ?
C16 C17 H17A 119.9 . . ?
C19 C18 C17 119.73(10) . . ?
C19 C18 H18A 120.1 . . ?
C17 C18 H18A 120.1 . . ?
C18 C19 C20 120.18(10) . . ?
C18 C19 H19A 119.9 . . ?
C20 C19 H19A 119.9 . . ?
C19 C20 C21 120.91(10) . . ?
C19 C20 H20A 119.5 . . ?
C21 C20 H20A 119.5 . . ?
C20 C21 C16 118.73(10) . . ?
C20 C21 C22 122.52(10) . . ?
C16 C21 C22 118.74(9) . . ?
C21 C22 C23 110.52(9) . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 C22 111.42(9) . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
Al1 C13 H13A 109.5 . . ?
Al1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Al1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Al1 C14 H14A 109.5 . . ?
Al1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Al1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Al2 C27 H27A 109.5 . . ?
Al2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Al2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Al2 C28 H28A 109.5 . . ?
Al2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Al2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
N1 Al1 O1 C1 -21.31(10) . . . . ?
C13 Al1 O1 C1 93.39(10) . . . . ?
C14 Al1 O1 C1 -138.24(9) . . . . ?
N2 Al2 O2 C15 -25.63(9) . . . . ?
C28 Al2 O2 C15 89.53(10) . . . . ?
C27 Al2 O2 C15 -142.10(9) . . . . ?
O1 Al1 N1 C11 16.22(9) . . . . ?
C13 Al1 N1 C11 -97.59(9) . . . . ?
C14 Al1 N1 C11 128.69(9) . . . . ?
O1 Al1 N1 C12 -166.36(8) . . . . ?
C13 Al1 N1 C12 79.83(9) . . . . ?
C14 Al1 N1 C12 -53.89(9) . . . . ?
O2 Al2 N2 C25 20.27(9) . . . . ?
C28 Al2 N2 C25 -91.84(9) . . . . ?
C27 Al2 N2 C25 133.29(9) . . . . ?
O2 Al2 N2 C26 -156.31(8) . . . . ?
C28 Al2 N2 C26 91.59(9) . . . . ?
C27 Al2 N2 C26 -43.28(10) . . . . ?
C11 N1 C12 C32 140.82(10) . . . . ?
Al1 N1 C12 C32 -36.70(12) . . . . ?
C11 N1 C12 C26 -96.84(11) . . . . ?
Al1 N1 C12 C26 85.64(10) . . . . ?
C25 N2 C26 C29 143.27(10) . . . . ?
Al2 N2 C26 C29 -40.04(12) . . . . ?
C25 N2 C26 C12 -94.33(11) . . . . ?
Al2 N2 C26 C12 82.37(10) . . . . ?
N1 C12 C26 N2 56.13(11) . . . . ?
C32 C12 C26 N2 178.98(8) . . . . ?
N1 C12 C26 C29 179.41(8) . . . . ?
C32 C12 C26 C29 -57.73(11) . . . . ?
N2 C26 C29 C30 179.88(9) . . . . ?
C12 C26 C29 C30 57.60(12) . . . . ?
C26 C29 C30 C31 -56.47(13) . . . . ?
C29 C30 C31 C32 55.32(14) . . . . ?
N1 C12 C32 C31 179.67(9) . . . . ?
C26 C12 C32 C31 56.93(12) . . . . ?
C30 C31 C32 C12 -56.00(13) . . . . ?
C12 N1 C11 C10 175.45(10) . . . . ?
Al1 N1 C11 C10 -6.94(15) . . . . ?
N1 C11 C10 C1 -4.78(18) . . . . ?
N1 C11 C10 C9 174.07(11) . . . . ?
Al1 O1 C1 C10 15.56(16) . . . . ?
Al1 O1 C1 C2 -163.18(8) . . . . ?
C11 C10 C1 O1 1.23(17) . . . . ?
C9 C10 C1 O1 -177.60(10) . . . . ?
C11 C10 C1 C2 179.93(10) . . . . ?
C9 C10 C1 C2 1.10(16) . . . . ?
O1 C1 C2 C3 14.92(15) . . . . ?
C10 C1 C2 C3 -163.87(10) . . . . ?
O1 C1 C2 C7 -167.40(10) . . . . ?
C10 C1 C2 C7 13.81(15) . . . . ?
C7 C2 C3 C4 -2.06(17) . . . . ?
C1 C2 C3 C4 175.61(10) . . . . ?
C2 C3 C4 C5 0.19(18) . . . . ?
C3 C4 C5 C6 1.60(18) . . . . ?
C4 C5 C6 C7 -1.52(18) . . . . ?
C5 C6 C7 C2 -0.35(17) . . . . ?
C5 C6 C7 C8 177.87(11) . . . . ?
C3 C2 C7 C6 2.12(16) . . . . ?
C1 C2 C7 C6 -175.56(10) . . . . ?
C3 C2 C7 C8 -176.15(10) . . . . ?
C1 C2 C7 C8 6.16(15) . . . . ?
C6 C7 C8 C9 143.84(11) . . . . ?
C2 C7 C8 C9 -37.95(14) . . . . ?
C1 C10 C9 C8 -33.36(15) . . . . ?
C11 C10 C9 C8 147.77(10) . . . . ?
C7 C8 C9 C10 49.89(13) . . . . ?
C26 N2 C25 C24 168.57(10) . . . . ?
Al2 N2 C25 C24 -8.31(15) . . . . ?
N2 C25 C24 C15 -7.69(18) . . . . ?
N2 C25 C24 C23 175.05(10) . . . . ?
Al2 O2 C15 C24 16.97(15) . . . . ?
Al2 O2 C15 C16 -162.25(7) . . . . ?
C25 C24 C15 O2 4.30(16) . . . . ?
C23 C24 C15 O2 -178.47(10) . . . . ?
C25 C24 C15 C16 -176.50(10) . . . . ?
C23 C24 C15 C16 0.73(15) . . . . ?
O2 C15 C16 C17 16.03(15) . . . . ?
C24 C15 C16 C17 -163.22(10) . . . . ?
O2 C15 C16 C21 -166.63(10) . . . . ?
C24 C15 C16 C21 14.11(15) . . . . ?
C21 C16 C17 C18 -2.33(17) . . . . ?
C15 C16 C17 C18 174.99(10) . . . . ?
C16 C17 C18 C19 -0.10(17) . . . . ?
C17 C18 C19 C20 1.96(17) . . . . ?
C18 C19 C20 C21 -1.40(17) . . . . ?
C19 C20 C21 C16 -1.01(16) . . . . ?
C19 C20 C21 C22 177.86(10) . . . . ?
C17 C16 C21 C20 2.86(16) . . . . ?
C15 C16 C21 C20 -174.47(10) . . . . ?
C17 C16 C21 C22 -176.05(10) . . . . ?
C15 C16 C21 C22 6.62(15) . . . . ?
C20 C21 C22 C23 141.98(11) . . . . ?
C16 C21 C22 C23 -39.15(13) . . . . ?
C15 C24 C23 C22 -33.78(14) . . . . ?
C25 C24 C23 C22 143.54(10) . . . . ?
C21 C22 C23 C24 51.04(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        28.72
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.047
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1483527'
_audit_update_record             
;
2016-06-05 deposited with the CCDC.
2016-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H40 Al2 N2 O2'
_chemical_formula_weight         526.61

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'
O O 0.0106 0.0060 '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                   7.4541(8)
_cell_length_b                   12.2711(13)
_cell_length_c                   15.7103(15)
_cell_angle_alpha                77.640(6)
_cell_angle_beta                 81.252(6)
_cell_angle_gamma                80.078(6)
_cell_volume                     1372.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    3116
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             564
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9730
_exptl_absorpt_correction_T_max  0.9837
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 5.814
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            17806
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         27.55
_reflns_number_total             6207
_reflns_number_gt                5534
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.1 b42(Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0545P)²+0.5709P] where P=(Fo²+2Fc²)/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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6207
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0970
_refine_ls_wR_factor_gt          0.0937
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_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 0.28776(5) 0.82544(3) 1.02536(2) 0.01092(9) Uani 1 1 d . . .
Al2 Al 1.15985(5) 0.61114(3) 0.73363(2) 0.01172(9) Uani 1 1 d . . .
O1 O 0.27193(11) 0.90480(7) 1.11079(5) 0.01338(17) Uani 1 1 d . . .
O2 O 1.18024(11) 0.54571(7) 0.64001(5) 0.01384(18) Uani 1 1 d . . .
N1 N 0.55211(14) 0.82259(8) 0.99644(6) 0.01134(19) Uani 1 1 d . . .
N2 N 0.89324(14) 0.63550(8) 0.74864(6) 0.01156(19) Uani 1 1 d . . .
C1 C 0.39456(16) 0.88198(9) 1.16648(7) 0.0112(2) Uani 1 1 d . . .
C2 C 0.33070(16) 0.91365(9) 1.25301(7) 0.0118(2) Uani 1 1 d . . .
C3 C 0.14265(17) 0.94299(10) 1.27742(8) 0.0141(2) Uani 1 1 d . . .
H3A H 0.0570 0.9411 1.2389 0.017 Uiso 1 1 calc R . .
C4 C 0.08117(17) 0.97477(10) 1.35775(8) 0.0166(2) Uani 1 1 d . . .
H4A H -0.0464 0.9939 1.3745 0.020 Uiso 1 1 calc R . .
C5 C 0.20689(18) 0.97845(11) 1.41355(8) 0.0179(3) Uani 1 1 d . . .
H5A H 0.1651 1.0005 1.4684 0.021 Uiso 1 1 calc R . .
C6 C 0.39360(18) 0.94991(10) 1.38940(8) 0.0163(2) Uani 1 1 d . . .
H6A H 0.4785 0.9531 1.4279 0.020 Uiso 1 1 calc R . .
C7 C 0.45791(17) 0.91665(9) 1.30931(7) 0.0131(2) Uani 1 1 d . . .
C8 C 0.66069(17) 0.89038(11) 1.28084(8) 0.0158(2) Uani 1 1 d . . .
H8A H 0.7249 0.8580 1.3333 0.019 Uiso 1 1 calc R . .
H8B H 0.7087 0.9612 1.2516 0.019 Uiso 1 1 calc R . .
C9 C 0.70151(17) 0.80736(11) 1.21791(8) 0.0167(2) Uani 1 1 d . . .
H9A H 0.8299 0.8070 1.1900 0.020 Uiso 1 1 calc R . .
H9B H 0.6893 0.7306 1.2518 0.020 Uiso 1 1 calc R . .
C10 C 0.57476(16) 0.83625(10) 1.14705(7) 0.0129(2) Uani 1 1 d . . .
C11 C 0.64745(16) 0.82434(9) 1.05930(8) 0.0126(2) Uani 1 1 d . . .
H11A H 0.7770 0.8170 1.0454 0.015 Uiso 1 1 calc R . .
C14 C 0.22114(17) 0.67672(10) 1.08209(8) 0.0164(2) Uani 1 1 d . . .
H14A H 0.2949 0.6440 1.1304 0.025 Uiso 1 1 calc R . .
H14B H 0.2445 0.6271 1.0391 0.025 Uiso 1 1 calc R . .
H14C H 0.0907 0.6847 1.1051 0.025 Uiso 1 1 calc R . .
C13 C 0.16293(18) 0.91209(10) 0.92590(8) 0.0165(2) Uani 1 1 d . . .
H13A H 0.2107 0.9839 0.9048 0.025 Uiso 1 1 calc R . .
H13B H 0.0309 0.9267 0.9445 0.025 Uiso 1 1 calc R . .
H13C H 0.1847 0.8691 0.8785 0.025 Uiso 1 1 calc R . .
C12 C 0.64924(16) 0.82551(9) 0.90681(7) 0.0119(2) Uani 1 1 d . . .
H12A H 0.7536 0.8681 0.8999 0.014 Uiso 1 1 calc R . .
H12B H 0.5645 0.8671 0.8641 0.014 Uiso 1 1 calc R . .
C15 C 0.72291(15) 0.70807(9) 0.88381(7) 0.0109(2) Uani 1 1 d . . .
C16 C 0.57205(17) 0.63310(10) 0.90676(8) 0.0163(2) Uani 1 1 d . . .
H16A H 0.5365 0.6189 0.9704 0.024 Uiso 1 1 calc R . .
H16B H 0.6175 0.5613 0.8876 0.024 Uiso 1 1 calc R . .
H16C H 0.4653 0.6710 0.8770 0.024 Uiso 1 1 calc R . .
C17 C 0.88695(17) 0.65186(10) 0.93275(8) 0.0161(2) Uani 1 1 d . . .
H17A H 0.8475 0.6377 0.9961 0.024 Uiso 1 1 calc R . .
H17B H 0.9814 0.7016 0.9194 0.024 Uiso 1 1 calc R . .
H17C H 0.9372 0.5802 0.9142 0.024 Uiso 1 1 calc R . .
C18 C 0.78117(16) 0.73157(9) 0.78336(7) 0.0120(2) Uani 1 1 d . . .
H18A H 0.6692 0.7544 0.7533 0.014 Uiso 1 1 calc R . .
H18B H 0.8515 0.7960 0.7684 0.014 Uiso 1 1 calc R . .
C19 C 0.80907(16) 0.56536(10) 0.72250(7) 0.0125(2) Uani 1 1 d . . .
H19A H 0.6790 0.5750 0.7339 0.015 Uiso 1 1 calc R . .
C20 C 0.89428(16) 0.47587(10) 0.67848(7) 0.0129(2) Uani 1 1 d . . .
C21 C 0.78458(17) 0.38491(10) 0.67321(8) 0.0158(2) Uani 1 1 d . . .
H21A H 0.6522 0.4132 0.6842 0.019 Uiso 1 1 calc R . .
H21B H 0.8138 0.3185 0.7198 0.019 Uiso 1 1 calc R . .
C22 C 0.82389(16) 0.34858(10) 0.58417(8) 0.0136(2) Uani 1 1 d . . .
H22A H 0.7734 0.2777 0.5888 0.016 Uiso 1 1 calc R . .
H22B H 0.7610 0.4071 0.5404 0.016 Uiso 1 1 calc R . .
C23 C 1.02640(16) 0.33053(9) 0.55296(7) 0.0122(2) Uani 1 1 d . . .
C24 C 1.09926(17) 0.25788(10) 0.49469(8) 0.0150(2) Uani 1 1 d . . .
H24A H 1.0209 0.2161 0.4765 0.018 Uiso 1 1 calc R . .
C25 C 1.28467(18) 0.24610(10) 0.46305(8) 0.0169(2) Uani 1 1 d . . .
H25A H 1.3318 0.1968 0.4232 0.020 Uiso 1 1 calc R . .
C26 C 1.40170(17) 0.30622(10) 0.48948(8) 0.0165(2) Uani 1 1 d . . .
H26A H 1.5286 0.2977 0.4681 0.020 Uiso 1 1 calc R . .
C27 C 1.33175(17) 0.37869(10) 0.54724(8) 0.0143(2) Uani 1 1 d . . .
H27A H 1.4112 0.4196 0.5657 0.017 Uiso 1 1 calc R . .
C28 C 1.14427(16) 0.39179(9) 0.57848(7) 0.0121(2) Uani 1 1 d . . .
C29 C 1.07068(16) 0.47416(9) 0.63599(7) 0.0117(2) Uani 1 1 d . . .
C30 C 1.25254(18) 0.75679(11) 0.70011(8) 0.0183(3) Uani 1 1 d . . .
H30A H 1.1875 0.8049 0.6527 0.028 Uiso 1 1 calc R . .
H30B H 1.3841 0.7444 0.6799 0.028 Uiso 1 1 calc R . .
H30C H 1.2322 0.7937 0.7509 0.028 Uiso 1 1 calc R . .
C31 C 1.25955(17) 0.49299(10) 0.82721(8) 0.0169(2) Uani 1 1 d . . .
H31A H 1.1975 0.4267 0.8349 0.025 Uiso 1 1 calc R . .
H31B H 1.2395 0.5213 0.8822 0.025 Uiso 1 1 calc R . .
H31C H 1.3914 0.4721 0.8112 0.025 Uiso 1 1 calc R . .


_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 O1 1.7988(9) . ?
Al1 N1 1.9497(11) . ?
Al1 C13 1.9565(13) . ?
Al1 C14 1.9628(13) . ?
Al2 O2 1.7962(9) . ?
Al2 N2 1.9435(11) . ?
Al2 C30 1.9649(13) . ?
Al2 C31 1.9658(13) . ?
O1 C1 1.3151(14) . ?
O2 C29 1.3147(14) . ?
N1 C11 1.3071(15) . ?
N1 C12 1.4785(14) . ?
N2 C19 1.3111(15) . ?
N2 C18 1.4773(14) . ?
C1 C10 1.3789(17) . ?
C1 C2 1.4802(15) . ?
C2 C3 1.4011(17) . ?
C2 C7 1.4015(16) . ?
C3 C4 1.3886(16) . ?
C3 H3A 0.9500 . ?
C4 C5 1.3893(18) . ?
C4 H4A 0.9500 . ?
C5 C6 1.3899(18) . ?
C5 H5A 0.9500 . ?
C6 C7 1.3959(16) . ?
C6 H6A 0.9500 . ?
C7 C8 1.5089(17) . ?
C8 C9 1.5299(16) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.5143(16) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.4308(16) . ?
C11 H11A 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C12 C15 1.5487(15) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C15 C17 1.5265(16) . ?
C15 C16 1.5271(16) . ?
C15 C18 1.5499(15) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.4278(15) . ?
C19 H19A 0.9500 . ?
C20 C29 1.3800(17) . ?
C20 C21 1.5153(16) . ?
C21 C22 1.5293(15) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.5081(16) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.3997(16) . ?
C23 C28 1.4006(16) . ?
C24 C25 1.3896(18) . ?
C24 H24A 0.9500 . ?
C25 C26 1.3931(18) . ?
C25 H25A 0.9500 . ?
C26 C27 1.3885(16) . ?
C26 H26A 0.9500 . ?
C27 C28 1.4026(17) . ?
C27 H27A 0.9500 . ?
C28 C29 1.4792(15) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

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
O1 Al1 N1 93.91(4) . . ?
O1 Al1 C13 111.89(5) . . ?
N1 Al1 C13 109.77(5) . . ?
O1 Al1 C14 106.87(5) . . ?
N1 Al1 C14 112.49(5) . . ?
C13 Al1 C14 119.04(6) . . ?
O2 Al2 N2 94.78(4) . . ?
O2 Al2 C30 110.62(5) . . ?
N2 Al2 C30 109.89(5) . . ?
O2 Al2 C31 105.68(5) . . ?
N2 Al2 C31 111.92(5) . . ?
C30 Al2 C31 120.75(6) . . ?
C1 O1 Al1 121.21(7) . . ?
C29 O2 Al2 121.45(7) . . ?
C11 N1 C12 118.11(10) . . ?
C11 N1 Al1 117.88(8) . . ?
C12 N1 Al1 123.91(8) . . ?
C19 N2 C18 118.43(10) . . ?
C19 N2 Al2 117.77(8) . . ?
C18 N2 Al2 123.72(8) . . ?
O1 C1 C10 124.01(10) . . ?
O1 C1 C2 115.77(10) . . ?
C10 C1 C2 120.16(10) . . ?
C3 C2 C7 120.24(10) . . ?
C3 C2 C1 119.59(11) . . ?
C7 C2 C1 120.15(10) . . ?
C4 C3 C2 120.17(11) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C3 C4 C5 119.78(12) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
C4 C5 C6 120.23(11) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C5 C6 C7 120.82(12) . . ?
C5 C6 H6A 119.6 . . ?
C7 C6 H6A 119.6 . . ?
C6 C7 C2 118.76(11) . . ?
C6 C7 C8 121.16(11) . . ?
C2 C7 C8 119.99(10) . . ?
C7 C8 C9 112.03(10) . . ?
C7 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 C8 112.72(10) . . ?
C10 C9 H9A 109.0 . . ?
C8 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C8 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C1 C10 C11 120.89(11) . . ?
C1 C10 C9 119.49(10) . . ?
C11 C10 C9 119.42(10) . . ?
N1 C11 C10 126.03(11) . . ?
N1 C11 H11A 117.0 . . ?
C10 C11 H11A 117.0 . . ?
Al1 C14 H14A 109.5 . . ?
Al1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Al1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Al1 C13 H13A 109.5 . . ?
Al1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Al1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C12 C15 114.58(9) . . ?
N1 C12 H12A 108.6 . . ?
C15 C12 H12A 108.6 . . ?
N1 C12 H12B 108.6 . . ?
C15 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C17 C15 C16 109.88(10) . . ?
C17 C15 C12 110.61(9) . . ?
C16 C15 C12 110.34(9) . . ?
C17 C15 C18 110.65(9) . . ?
C16 C15 C18 110.28(9) . . ?
C12 C15 C18 105.00(9) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C15 114.93(9) . . ?
N2 C18 H18A 108.5 . . ?
C15 C18 H18A 108.5 . . ?
N2 C18 H18B 108.5 . . ?
C15 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
N2 C19 C20 126.20(11) . . ?
N2 C19 H19A 116.9 . . ?
C20 C19 H19A 116.9 . . ?
C29 C20 C19 121.38(11) . . ?
C29 C20 C21 119.20(10) . . ?
C19 C20 C21 119.30(10) . . ?
C20 C21 C22 112.65(10) . . ?
C20 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C23 C22 C21 112.16(10) . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C24 C23 C28 118.57(11) . . ?
C24 C23 C22 121.40(11) . . ?
C28 C23 C22 119.93(10) . . ?
C25 C24 C23 120.88(11) . . ?
C25 C24 H24A 119.6 . . ?
C23 C24 H24A 119.6 . . ?
C24 C25 C26 120.30(11) . . ?
C24 C25 H25A 119.9 . . ?
C26 C25 H25A 119.9 . . ?
C27 C26 C25 119.59(11) . . ?
C27 C26 H26A 120.2 . . ?
C25 C26 H26A 120.2 . . ?
C26 C27 C28 120.25(11) . . ?
C26 C27 H27A 119.9 . . ?
C28 C27 H27A 119.9 . . ?
C23 C28 C27 120.39(10) . . ?
C23 C28 C29 120.18(11) . . ?
C27 C28 C29 119.39(11) . . ?
O2 C29 C20 123.95(10) . . ?
O2 C29 C28 115.79(10) . . ?
C20 C29 C28 120.20(11) . . ?
Al2 C30 H30A 109.5 . . ?
Al2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Al2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Al2 C31 H31A 109.5 . . ?
Al2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Al2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
N1 Al1 O1 C1 -42.10(9) . . . . ?
C13 Al1 O1 C1 -155.23(9) . . . . ?
C14 Al1 O1 C1 72.82(10) . . . . ?
N2 Al2 O2 C29 -40.30(9) . . . . ?
C30 Al2 O2 C29 -153.64(9) . . . . ?
C31 Al2 O2 C29 74.06(10) . . . . ?
O1 Al1 N1 C11 30.00(9) . . . . ?
C13 Al1 N1 C11 144.94(9) . . . . ?
C14 Al1 N1 C11 -80.06(10) . . . . ?
O1 Al1 N1 C12 -146.15(8) . . . . ?
C13 Al1 N1 C12 -31.22(10) . . . . ?
C14 Al1 N1 C12 103.78(9) . . . . ?
O2 Al2 N2 C19 28.35(9) . . . . ?
C30 Al2 N2 C19 142.30(9) . . . . ?
C31 Al2 N2 C19 -80.68(10) . . . . ?
O2 Al2 N2 C18 -148.34(9) . . . . ?
C30 Al2 N2 C18 -34.39(10) . . . . ?
C31 Al2 N2 C18 102.63(9) . . . . ?
Al1 O1 C1 C10 28.75(15) . . . . ?
Al1 O1 C1 C2 -154.11(8) . . . . ?
O1 C1 C2 C3 12.86(16) . . . . ?
C10 C1 C2 C3 -169.88(11) . . . . ?
O1 C1 C2 C7 -165.73(10) . . . . ?
C10 C1 C2 C7 11.53(17) . . . . ?
C7 C2 C3 C4 -0.27(18) . . . . ?
C1 C2 C3 C4 -178.86(11) . . . . ?
C2 C3 C4 C5 0.61(18) . . . . ?
C3 C4 C5 C6 -0.31(19) . . . . ?
C4 C5 C6 C7 -0.34(19) . . . . ?
C5 C6 C7 C2 0.68(18) . . . . ?
C5 C6 C7 C8 177.33(11) . . . . ?
C3 C2 C7 C6 -0.37(17) . . . . ?
C1 C2 C7 C6 178.21(10) . . . . ?
C3 C2 C7 C8 -177.06(11) . . . . ?
C1 C2 C7 C8 1.52(16) . . . . ?
C6 C7 C8 C9 153.50(11) . . . . ?
C2 C7 C8 C9 -29.89(15) . . . . ?
C7 C8 C9 C10 45.08(14) . . . . ?
O1 C1 C10 C11 8.58(18) . . . . ?
C2 C1 C10 C11 -168.44(10) . . . . ?
O1 C1 C10 C9 -176.59(11) . . . . ?
C2 C1 C10 C9 6.39(17) . . . . ?
C8 C9 C10 C1 -35.02(16) . . . . ?
C8 C9 C10 C11 139.89(11) . . . . ?
C12 N1 C11 C10 171.64(11) . . . . ?
Al1 N1 C11 C10 -4.74(16) . . . . ?
C1 C10 C11 N1 -20.65(19) . . . . ?
C9 C10 C11 N1 164.52(11) . . . . ?
C11 N1 C12 C15 91.34(12) . . . . ?
Al1 N1 C12 C15 -92.51(11) . . . . ?
N1 C12 C15 C17 -71.98(12) . . . . ?
N1 C12 C15 C16 49.81(13) . . . . ?
N1 C12 C15 C18 168.63(9) . . . . ?
C19 N2 C18 C15 90.45(13) . . . . ?
Al2 N2 C18 C15 -92.88(11) . . . . ?
C17 C15 C18 N2 47.80(13) . . . . ?
C16 C15 C18 N2 -73.98(12) . . . . ?
C12 C15 C18 N2 167.16(9) . . . . ?
C18 N2 C19 C20 172.57(11) . . . . ?
Al2 N2 C19 C20 -4.30(16) . . . . ?
N2 C19 C20 C29 -19.44(19) . . . . ?
N2 C19 C20 C21 164.60(11) . . . . ?
C29 C20 C21 C22 -35.54(16) . . . . ?
C19 C20 C21 C22 140.51(11) . . . . ?
C20 C21 C22 C23 45.26(14) . . . . ?
C21 C22 C23 C24 154.54(11) . . . . ?
C21 C22 C23 C28 -29.01(15) . . . . ?
C28 C23 C24 C25 0.34(18) . . . . ?
C22 C23 C24 C25 176.84(11) . . . . ?
C23 C24 C25 C26 0.44(19) . . . . ?
C24 C25 C26 C27 -0.45(19) . . . . ?
C25 C26 C27 C28 -0.32(18) . . . . ?
C24 C23 C28 C27 -1.10(17) . . . . ?
C22 C23 C28 C27 -177.66(11) . . . . ?
C24 C23 C28 C29 176.58(10) . . . . ?
C22 C23 C28 C29 0.02(16) . . . . ?
C26 C27 C28 C23 1.10(18) . . . . ?
C26 C27 C28 C29 -176.59(11) . . . . ?
Al2 O2 C29 C20 27.91(15) . . . . ?
Al2 O2 C29 C28 -154.90(8) . . . . ?
C19 C20 C29 O2 7.50(19) . . . . ?
C21 C20 C29 O2 -176.53(11) . . . . ?
C19 C20 C29 C28 -169.56(10) . . . . ?
C21 C20 C29 C28 6.40(17) . . . . ?
C23 C28 C29 O2 -164.74(10) . . . . ?
C27 C28 C29 O2 12.96(16) . . . . ?
C23 C28 C29 C20 12.56(17) . . . . ?
C27 C28 C29 C20 -169.75(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.049
