# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_Al-tea-Me2-3
_database_code_depnum_ccdc_archive 'CCDC 1494116'
_audit_update_record             
;
2017-02-07 deposited with the CCDC.
2017-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C12H24Al1N1O3
_chemical_formula_sum            'C12 H24 Al N O3'
_chemical_formula_weight         257.30

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'

_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                   9.4843(5)
_cell_length_b                   10.5629(6)
_cell_length_c                   14.1175(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.340(3)
_cell_angle_gamma                90
_cell_volume                     1413.93(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4377
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      30.72

_exptl_crystal_description       cubic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_F_000             560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.141
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24117
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.560
_diffrn_reflns_theta_max         30.717
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4377
_reflns_number_gt                3270
_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 APEX II'
_computing_cell_refinement       'Bruker APEX II'
_computing_data_reduction        'Bruker APEX II'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ORTEP3
_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)+(0.0912P)²+0.3236P] 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         4377
_refine_ls_number_parameters     160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0513
_refine_ls_wR_factor_ref         0.1590
_refine_ls_wR_factor_gt          0.1350
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.034

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
Al Al 0.41864(4) 0.48055(4) 0.08331(3) 0.02455(14) Uani 1 1 d . . . . .
N N 0.59342(13) 0.69795(12) -0.15064(9) 0.0283(3) Uani 1 1 d . . . . .
O1 O 0.46740(10) 0.60726(10) -0.00127(7) 0.0254(2) Uani 1 1 d . . . . .
C1 C 0.47351(15) 0.74331(14) 0.00241(10) 0.0278(3) Uani 1 1 d . . . . .
C2 C 0.49881(16) 0.78647(15) -0.10054(11) 0.0299(3) Uani 1 1 d . . . . .
H2A H 0.4091 0.7915 -0.1347 0.036 Uiso 1 1 calc R U . . .
H2B H 0.5405 0.8704 -0.0997 0.036 Uiso 1 1 calc R U . . .
C3 C 0.59134(18) 0.78275(17) 0.07189(12) 0.0363(4) Uani 1 1 d . . . . .
H3A H 0.5675 0.7574 0.1348 0.054 Uiso 1 1 calc R U . . .
H3B H 0.6027 0.8730 0.0699 0.054 Uiso 1 1 calc R U . . .
H3C H 0.6779 0.7427 0.0546 0.054 Uiso 1 1 calc R U . . .
C4 C 0.33183(18) 0.79372(17) 0.03447(13) 0.0376(4) Uani 1 1 d . . . . .
H4A H 0.2581 0.7622 -0.0069 0.056 Uiso 1 1 calc R U . . .
H4B H 0.3325 0.8846 0.0324 0.056 Uiso 1 1 calc R U . . .
H4C H 0.3156 0.7661 0.0981 0.056 Uiso 1 1 calc R U . . .
O2 O 0.23716(11) 0.46945(11) 0.06235(9) 0.0321(3) Uani 1 1 d . . . . .
C21 C 0.16078(16) 0.38568(16) 0.11989(13) 0.0355(4) Uani 1 1 d . . . . .
C22 C 0.74577(16) 0.73280(16) -0.14180(13) 0.0337(3) Uani 1 1 d . . . . .
H22A H 0.7586 0.7944 -0.0914 0.040 Uiso 1 1 calc R U . . .
H22B H 0.7754 0.7714 -0.2004 0.040 Uiso 1 1 calc R U . . .
C23 C 0.02874(19) 0.3415(2) 0.06593(18) 0.0526(5) Uani 1 1 d . . . . .
H23A H -0.0314 0.4128 0.0528 0.079 Uiso 1 1 calc R U . . .
H23B H -0.0207 0.2810 0.1036 0.079 Uiso 1 1 calc R U . . .
H23C H 0.0551 0.3028 0.0074 0.079 Uiso 1 1 calc R U . . .
C24 C 0.1169(2) 0.4552(2) 0.21012(16) 0.0496(5) Uani 1 1 d . . . . .
H24A H 0.1996 0.4844 0.2440 0.074 Uiso 1 1 calc R U . . .
H24B H 0.0653 0.3984 0.2495 0.074 Uiso 1 1 calc R U . . .
H24C H 0.0585 0.5263 0.1932 0.074 Uiso 1 1 calc R U . . .
O3 O 0.48661(12) 0.53888(11) 0.19187(8) 0.0322(3) Uani 1 1 d . . . . .
C31 C 0.54785(18) 0.44792(17) 0.25433(11) 0.0346(3) Uani 1 1 d . . . . .
C32 C 0.54497(18) 0.67228(16) -0.24967(11) 0.0342(3) Uani 1 1 d . . . . .
H32A H 0.6261 0.6611 -0.2894 0.041 Uiso 1 1 calc R U . . .
H32B H 0.4913 0.7441 -0.2737 0.041 Uiso 1 1 calc R U . . .
C33 C 0.5473(3) 0.4979(2) 0.35597(13) 0.0504(5) Uani 1 1 d . . . . .
H33A H 0.6067 0.5714 0.3610 0.076 Uiso 1 1 calc R U . . .
H33B H 0.5822 0.4336 0.3985 0.076 Uiso 1 1 calc R U . . .
H33C H 0.4528 0.5202 0.3723 0.076 Uiso 1 1 calc R U . . .
C34 C 0.70088(19) 0.4240(2) 0.22602(15) 0.0451(4) Uani 1 1 d . . . . .
H34A H 0.7029 0.4016 0.1602 0.068 Uiso 1 1 calc R U . . .
H34B H 0.7398 0.3561 0.2635 0.068 Uiso 1 1 calc R U . . .
H34C H 0.7556 0.4994 0.2367 0.068 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
Al O2 1.7436(11) . ?
Al O3 1.7601(12) . ?
Al O1 1.8515(11) 3_665 ?
Al O1 1.8593(11) . ?
Al N 2.1158(14) 3_665 ?
Al Al 2.8728(8) 3_665 ?
N C32 1.486(2) . ?
N C2 1.4865(19) . ?
N C22 1.4935(19) . ?
N Al 2.1158(14) 3_665 ?
O1 C1 1.4391(18) . ?
O1 Al 1.8515(10) 3_665 ?
C1 C4 1.524(2) . ?
C1 C3 1.528(2) . ?
C1 C2 1.547(2) . ?
O2 C21 1.4125(18) . ?
C21 C23 1.524(3) . ?
C21 C24 1.536(3) . ?
C21 C22 1.560(2) 3_665 ?
C22 C21 1.560(2) 3_665 ?
O3 C31 1.419(2) . ?
C31 C33 1.529(2) . ?
C31 C34 1.535(3) . ?
C31 C32 1.546(3) 3_665 ?
C32 C31 1.546(2) 3_665 ?

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
O2 Al O3 120.75(6) . . ?
O2 Al O1 116.65(6) . 3_665 ?
O3 Al O1 120.85(5) . 3_665 ?
O2 Al O1 101.46(5) . . ?
O3 Al O1 102.45(5) . . ?
O1 Al O1 78.54(5) 3_665 . ?
O2 Al N 87.30(5) . 3_665 ?
O3 Al N 86.75(5) . 3_665 ?
O1 Al N 82.71(5) 3_665 3_665 ?
O1 Al N 161.25(5) . 3_665 ?
O2 Al Al 114.69(5) . 3_665 ?
O3 Al Al 118.04(5) . 3_665 ?
O1 Al Al 39.37(3) 3_665 3_665 ?
O1 Al Al 39.17(3) . 3_665 ?
N Al Al 122.08(4) 3_665 3_665 ?
C32 N C2 112.68(12) . . ?
C32 N C22 113.63(12) . . ?
C2 N C22 113.50(13) . . ?
C32 N Al 103.96(10) . 3_665 ?
C2 N Al 107.89(9) . 3_665 ?
C22 N Al 104.15(9) . 3_665 ?
C1 O1 Al 119.95(8) . 3_665 ?
C1 O1 Al 134.92(9) . . ?
Al O1 Al 101.46(5) 3_665 . ?
O1 C1 C4 108.94(12) . . ?
O1 C1 C3 108.89(12) . . ?
C4 C1 C3 110.55(14) . . ?
O1 C1 C2 105.50(12) . . ?
C4 C1 C2 109.46(13) . . ?
C3 C1 C2 113.30(13) . . ?
N C2 C1 111.73(12) . . ?
C21 O2 Al 117.52(10) . . ?
O2 C21 C23 109.32(15) . . ?
O2 C21 C24 109.26(14) . . ?
C23 C21 C24 109.01(16) . . ?
O2 C21 C22 108.65(12) . 3_665 ?
C23 C21 C22 108.05(15) . 3_665 ?
C24 C21 C22 112.50(15) . 3_665 ?
N C22 C21 111.28(12) . 3_665 ?
C31 O3 Al 116.12(10) . . ?
O3 C31 C33 109.81(15) . . ?
O3 C31 C34 108.98(14) . . ?
C33 C31 C34 108.97(16) . . ?
O3 C31 C32 107.77(13) . 3_665 ?
C33 C31 C32 108.02(15) . 3_665 ?
C34 C31 C32 113.25(15) . 3_665 ?
N C32 C31 110.68(12) . 3_665 ?

_refine_diff_density_max         0.506
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.069

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_Al-tea-Me2-1
_database_code_depnum_ccdc_archive 'CCDC 1494118'
_audit_update_record             
;
2017-02-07 deposited with the CCDC.
2017-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C15H24Al1N1O3
_chemical_formula_sum            'C15 H24 Al N O3'
_chemical_formula_weight         293.33

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.3390(5)
_cell_length_b                   9.2969(4)
_cell_length_c                   17.3082(8)
_cell_angle_alpha                90
_cell_angle_beta                 107.191(3)
_cell_angle_gamma                90
_cell_volume                     1589.35(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3343
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      26.78

_exptl_crystal_description       cubic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_F_000             632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.134
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19264
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.464
_diffrn_reflns_theta_max         26.780
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3343
_reflns_number_gt                2693
_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 APEX II'
_computing_cell_refinement       'Bruker APEX II'
_computing_data_reduction        'Bruker APEX II'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ORTEP3
_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)+(0.1607P)²+2.6131P] 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         3343
_refine_ls_number_parameters     184
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0903
_refine_ls_wR_factor_ref         0.2809
_refine_ls_wR_factor_gt          0.2667
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.073
_refine_ls_shift/su_mean         0.004

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
Al Al -0.01244(10) 0.06843(10) 0.07157(6) 0.0279(3) Uani 1 1 d . . . . .
N N 0.1061(3) 0.2423(3) 0.12508(17) 0.0360(7) Uani 1 1 d . . . . .
O1 O 0.0832(2) 0.0826(2) -0.00254(14) 0.0308(6) Uani 1 1 d . . . . .
O2 O 0.0540(3) -0.0220(3) 0.16366(14) 0.0432(7) Uani 1 1 d . . . . .
O3 O -0.1538(3) 0.1811(3) 0.05757(18) 0.0458(7) Uani 1 1 d . . . . .
C1 C 0.1921(4) 0.1835(4) 0.0069(2) 0.0357(8) Uani 1 1 d . . . . .
C2 C 0.1716(5) 0.3012(4) 0.0666(2) 0.0484(10) Uani 1 1 d . . . . .
H2A H 0.2588 0.3417 0.0958 0.058 Uiso 1 1 calc R U . . .
H2B H 0.1160 0.3781 0.0360 0.058 Uiso 1 1 calc R U . . .
C3 C 0.1755(5) 0.2578(5) -0.0744(2) 0.0512(11) Uani 1 1 d . . . . .
H3A H 0.1938 0.1903 -0.1118 0.077 Uiso 1 1 calc R U . . .
H3B H 0.2378 0.3368 -0.0669 0.077 Uiso 1 1 calc R U . . .
H3C H 0.0846 0.2930 -0.0954 0.077 Uiso 1 1 calc R U . . .
C4 C 0.3257(4) 0.1051(6) 0.0352(3) 0.0579(12) Uani 1 1 d . . . . .
H4A H 0.3295 0.0512 0.0831 0.087 Uiso 1 1 calc R U . . .
H4B H 0.3984 0.1735 0.0469 0.087 Uiso 1 1 calc R U . . .
H4C H 0.3339 0.0408 -0.0065 0.087 Uiso 1 1 calc R U . . .
C21 C 0.1289(5) 0.0613(5) 0.2291(2) 0.0477(10) Uani 1 1 d . . . . .
H5A H 0.1951 0.0010 0.2666 0.057 Uiso 1 1 calc R U . . .
H5B H 0.0688 0.1007 0.2574 0.057 Uiso 1 1 calc R U . . .
C22 C 0.2014(5) 0.1838(5) 0.2003(2) 0.0507(11) Uani 1 1 d . . . . .
H6A H 0.2268 0.2582 0.2413 0.061 Uiso 1 1 calc R U . . .
H6B H 0.2827 0.1484 0.1897 0.061 Uiso 1 1 calc R U . . .
C31 C -0.1266(5) 0.3277(5) 0.0769(3) 0.0529(11) Uani 1 1 d . . . . .
H7A H -0.1987 0.3683 0.0955 0.063 Uiso 1 1 calc R U . . .
H7B H -0.1233 0.3800 0.0291 0.063 Uiso 1 1 calc R U . . .
C32 C 0.0077(5) 0.3435(5) 0.1427(3) 0.0563(12) Uani 1 1 d . . . . .
H8A H 0.0406 0.4414 0.1438 0.068 Uiso 1 1 calc R U . . .
H8B H -0.0038 0.3219 0.1951 0.068 Uiso 1 1 calc R U . . .
C51 C 0.4062(8) 0.6038(11) 0.1552(6) 0.116(3) Uani 1 1 d . U . . .
C52 C 0.4539(5) 0.5050(6) 0.2244(4) 0.0682(14) Uani 1 1 d . . . . .
H56 H 0.5227 0.4385 0.2281 0.082 Uiso 1 1 calc R U . . .
C53 C 0.3911(8) 0.5180(10) 0.2813(6) 0.115(3) Uani 1 1 d . U . . .
H62 H 0.4230 0.4573 0.3256 0.138 Uiso 1 1 calc R U . . .
C54 C 0.2886(8) 0.6054(9) 0.2846(5) 0.091(2) Uani 1 1 d . . . . .
H54 H 0.2520 0.6085 0.3276 0.109 Uiso 1 1 calc R U . . .
C55 C 0.2440(9) 0.6913(8) 0.2148(6) 0.108(3) Uani 1 1 d . . . . .
H64 H 0.1695 0.7507 0.2094 0.129 Uiso 1 1 calc R U . . .
C56 C 0.3054(6) 0.6919(6) 0.1539(4) 0.0724(15) Uani 1 1 d . . . . .
H52 H 0.2751 0.7558 0.1110 0.087 Uiso 1 1 calc R U . . .
C57 C 0.4654(10) 0.5968(12) 0.0961(5) 0.147(4) Uani 1 1 d . U . . .
H60A H 0.4068 0.5475 0.0504 0.220 Uiso 1 1 calc R U . . .
H60B H 0.5495 0.5456 0.1152 0.220 Uiso 1 1 calc R U . . .
H60C H 0.4825 0.6924 0.0805 0.220 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
Al O2 1.753(3) . ?
Al O3 1.755(3) . ?
Al O1 1.841(2) . ?
Al O1 1.848(2) 3 ?
Al N 2.074(3) . ?
Al Al 2.8634(19) 3 ?
N C2 1.479(5) . ?
N C32 1.482(5) . ?
N C22 1.484(5) . ?
O1 C1 1.438(4) . ?
O1 Al 1.848(2) 3 ?
O2 C21 1.402(4) . ?
O3 C31 1.412(5) . ?
C1 C4 1.509(6) . ?
C1 C3 1.531(5) . ?
C1 C2 1.562(5) . ?
C21 C22 1.525(6) . ?
C31 C32 1.521(7) . ?
C51 C56 1.320(11) . ?
C51 C57 1.339(10) . ?
C51 C52 1.474(12) . ?
C52 C53 1.337(11) . ?
C53 C54 1.350(11) . ?
C54 C55 1.407(11) . ?
C55 C56 1.382(11) . ?

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
O2 Al O3 119.88(15) . . ?
O2 Al O1 121.41(14) . . ?
O3 Al O1 117.23(14) . . ?
O2 Al O1 101.37(12) . 3 ?
O3 Al O1 102.11(13) . 3 ?
O1 Al O1 78.18(11) . 3 ?
O2 Al N 86.95(12) . . ?
O3 Al N 87.39(13) . . ?
O1 Al N 83.53(11) . . ?
O1 Al N 161.66(12) 3 . ?
O2 Al Al 117.54(11) . 3 ?
O3 Al Al 115.45(11) . 3 ?
O1 Al Al 39.19(7) . 3 ?
O1 Al Al 39.00(7) 3 3 ?
N Al Al 122.70(10) . 3 ?
C2 N C32 112.7(3) . . ?
C2 N C22 114.6(3) . . ?
C32 N C22 111.7(3) . . ?
C2 N Al 108.2(2) . . ?
C32 N Al 103.6(2) . . ?
C22 N Al 104.9(2) . . ?
C1 O1 Al 122.1(2) . . ?
C1 O1 Al 135.8(2) . 3 ?
Al O1 Al 101.81(11) . 3 ?
C21 O2 Al 116.3(2) . . ?
C31 O3 Al 116.4(3) . . ?
O1 C1 C4 109.4(3) . . ?
O1 C1 C3 108.6(3) . . ?
C4 C1 C3 111.1(4) . . ?
O1 C1 C2 106.1(3) . . ?
C4 C1 C2 114.5(4) . . ?
C3 C1 C2 107.0(3) . . ?
N C2 C1 111.9(3) . . ?
O2 C21 C22 110.9(3) . . ?
N C22 C21 107.3(3) . . ?
O3 C31 C32 110.1(4) . . ?
N C32 C31 108.4(3) . . ?
C56 C51 C57 123.7(11) . . ?
C56 C51 C52 118.2(8) . . ?
C57 C51 C52 118.1(10) . . ?
C53 C52 C51 115.1(7) . . ?
C52 C53 C54 130.1(9) . . ?
C53 C54 C55 111.6(8) . . ?
C56 C55 C54 123.3(8) . . ?
C51 C56 C55 121.6(8) . . ?

_refine_diff_density_max         1.739
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.094

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_Al-tea-Me2-2
_database_code_depnum_ccdc_archive 'CCDC 1494117'
_audit_update_record             
;
2017-02-07 deposited with the CCDC.
2017-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C68H112Al4N4O12
_chemical_formula_sum            'C68 H112 Al4 N4 O12'
_chemical_formula_weight         1285.53

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'

_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                   13.6533(6)
_cell_length_b                   14.1939(6)
_cell_length_c                   18.8530(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.997(2)
_cell_angle_gamma                90
_cell_volume                     3608.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    13281
_cell_measurement_theta_min      1.72
_cell_measurement_theta_max      33.12

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.124
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            79871
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.720
_diffrn_reflns_theta_max         33.119
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13281
_reflns_number_gt                8046
_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 APEX II'
_computing_cell_refinement       'Bruker APEX II'
_computing_data_reduction        'Bruker APEX II'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ORTEP3
_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)+(0.0964P)²+0.6417P] 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         13281
_refine_ls_number_parameters     407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0579
_refine_ls_wR_factor_ref         0.1868
_refine_ls_wR_factor_gt          0.1526
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.014

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
Al Al 0.07640(3) 0.92880(3) 0.00775(2) 0.02308(10) Uani 1 1 d . . . . .
N N 0.16897(9) 0.90954(9) -0.07052(6) 0.0268(2) Uani 1 1 d . . . . .
O1 O -0.02185(8) 0.97738(7) 0.05487(5) 0.0242(2) Uani 1 1 d . . . . .
C1 C -0.07674(12) 0.94177(10) 0.10833(7) 0.0293(3) Uani 1 1 d . . . . .
C2 C -0.13375(12) 1.02756(11) 0.13193(7) 0.0306(3) Uani 1 1 d . . . . .
H33A H -0.1901 1.0056 0.1529 0.037 Uiso 1 1 calc R U . . .
H33B H -0.0906 1.0627 0.1684 0.037 Uiso 1 1 calc R U . . .
C3 C -0.14469(15) 0.86234(13) 0.07516(10) 0.0443(4) Uani 1 1 d . . . . .
H32A H -0.1828 0.8837 0.0310 0.066 Uiso 1 1 calc R U . . .
H32B H -0.1886 0.8444 0.1079 0.066 Uiso 1 1 calc R U . . .
H32C H -0.1053 0.8091 0.0658 0.066 Uiso 1 1 calc R U . . .
C4 C -0.00492(15) 0.90597(14) 0.17248(8) 0.0443(4) Uani 1 1 d . . . . .
H34A H 0.0283 0.8508 0.1589 0.066 Uiso 1 1 calc R U . . .
H34B H -0.0408 0.8905 0.2108 0.066 Uiso 1 1 calc R U . . .
H34C H 0.0431 0.9540 0.1883 0.066 Uiso 1 1 calc R U . . .
O2 O 0.18518(8) 0.95015(8) 0.06913(5) 0.0344(3) Uani 1 1 d . . . . .
C21 C 0.27223(13) 0.91476(13) 0.04763(9) 0.0392(4) Uani 1 1 d . . . . .
H11A H 0.2771 0.8475 0.0567 0.047 Uiso 1 1 calc R U . . .
H11B H 0.3297 0.9449 0.0752 0.047 Uiso 1 1 calc R U . . .
C22 C 0.27051(12) 0.93366(12) -0.03255(9) 0.0355(3) Uani 1 1 d . . . . .
H12A H 0.2851 0.9994 -0.0403 0.043 Uiso 1 1 calc R U . . .
H12B H 0.3199 0.8952 -0.0507 0.043 Uiso 1 1 calc R U . . .
O3 O 0.03969(8) 0.81122(7) -0.00769(5) 0.0306(2) Uani 1 1 d . . . . .
C31 C 0.06041(11) 0.76730(10) -0.07088(7) 0.0293(3) Uani 1 1 d . . . . .
C32 C 0.15965(12) 0.80721(11) -0.08792(8) 0.0313(3) Uani 1 1 d . . . . .
H22A H 0.2144 0.7733 -0.0602 0.038 Uiso 1 1 calc R U . . .
H22B H 0.1631 0.7979 -0.1384 0.038 Uiso 1 1 calc R U . . .
C33 C 0.07328(14) 0.66147(12) -0.05788(9) 0.0394(4) Uani 1 1 d . . . . .
H24A H 0.1239 0.6508 -0.0173 0.059 Uiso 1 1 calc R U . . .
H24B H 0.0922 0.6322 -0.0996 0.059 Uiso 1 1 calc R U . . .
H24C H 0.0119 0.6349 -0.0486 0.059 Uiso 1 1 calc R U . . .
C34 C -0.02624(13) 0.78427(14) -0.13135(9) 0.0429(4) Uani 1 1 d . . . . .
H23A H -0.0848 0.7546 -0.1195 0.064 Uiso 1 1 calc R U . . .
H23B H -0.0108 0.7581 -0.1752 0.064 Uiso 1 1 calc R U . . .
H23C H -0.0375 0.8508 -0.1373 0.064 Uiso 1 1 calc R U . . .
Al2 Al 0.57554(3) 0.57158(3) 1.01378(2) 0.02133(10) Uani 1 1 d . . . . .
N2 N 0.67997(9) 0.59305(9) 0.94419(6) 0.0268(2) Uani 1 1 d . . . . .
O4 O 0.67692(8) 0.55035(8) 1.08182(5) 0.0328(2) Uani 1 1 d . . . . .
C41 C 0.76765(12) 0.58636(13) 1.06761(9) 0.0382(4) Uani 1 1 d . . . . .
H41A H 0.8219 0.5556 1.0984 0.046 Uiso 1 1 calc R U . . .
H41B H 0.7712 0.6533 1.0779 0.046 Uiso 1 1 calc R U . . .
C42 C 0.77737(12) 0.56966(12) 0.98867(9) 0.0360(3) Uani 1 1 d . . . . .
H42A H 0.8292 0.6094 0.9751 0.043 Uiso 1 1 calc R U . . .
H42B H 0.7944 0.5044 0.9814 0.043 Uiso 1 1 calc R U . . .
O5 O 0.53920(8) 0.68888(7) 0.99692(5) 0.0276(2) Uani 1 1 d . . . . .
C51 C 0.56742(11) 0.73305(10) 0.93589(7) 0.0288(3) Uani 1 1 d . . . . .
C52 C 0.67124(12) 0.69545(11) 0.92725(8) 0.0319(3) Uani 1 1 d . . . . .
H52A H 0.6826 0.7058 0.8783 0.038 Uiso 1 1 calc R U . . .
H52B H 0.7215 0.7298 0.9591 0.038 Uiso 1 1 calc R U . . .
C53 C 0.48835(14) 0.71284(13) 0.87074(9) 0.0427(4) Uani 1 1 d . . . . .
H53A H 0.4795 0.6460 0.8652 0.064 Uiso 1 1 calc R U . . .
H53B H 0.5091 0.7385 0.8284 0.064 Uiso 1 1 calc R U . . .
H53C H 0.4268 0.7413 0.8777 0.064 Uiso 1 1 calc R U . . .
C54 C 0.57571(14) 0.83920(12) 0.94827(9) 0.0400(4) Uani 1 1 d . . . . .
H54A H 0.5122 0.8640 0.9546 0.060 Uiso 1 1 calc R U . . .
H54B H 0.5971 0.8687 0.9075 0.060 Uiso 1 1 calc R U . . .
H54C H 0.6230 0.8517 0.9905 0.060 Uiso 1 1 calc R U . . .
O6 O 0.47068(7) 0.52092(7) 1.05278(5) 0.02273(19) Uani 1 1 d . . . . .
C61 C 0.40730(11) 0.55544(10) 1.10112(7) 0.0273(3) Uani 1 1 d . . . . .
C62 C 0.65446(12) 0.53055(11) 0.88099(7) 0.0299(3) Uani 1 1 d . . . . .
H62A H 0.7149 0.5087 0.8654 0.036 Uiso 1 1 calc R U . . .
H62B H 0.6169 0.5659 0.8419 0.036 Uiso 1 1 calc R U . . .
C63 C 0.34394(13) 0.63529(12) 1.06372(9) 0.0371(3) Uani 1 1 d . . . . .
H63A H 0.3856 0.6880 1.0572 0.056 Uiso 1 1 calc R U . . .
H63B H 0.2954 0.6540 1.0927 0.056 Uiso 1 1 calc R U . . .
H63C H 0.3110 0.6140 1.0178 0.056 Uiso 1 1 calc R U . . .
C64 C 0.47022(14) 0.59029(13) 1.16973(8) 0.0412(4) Uani 1 1 d . . . . .
H64A H 0.5175 0.5426 1.1879 0.062 Uiso 1 1 calc R U . . .
H64B H 0.4283 0.6037 1.2049 0.062 Uiso 1 1 calc R U . . .
H64C H 0.5047 0.6465 1.1598 0.062 Uiso 1 1 calc R U . . .
C101 C 0.85538(14) 0.47491(13) 0.27718(8) 0.0388(4) Uani 1 1 d . . . . .
C102 C 0.78247(14) 0.42192(13) 0.23377(8) 0.0408(4) Uani 1 1 d . . . . .
H102 H 0.7417 0.4508 0.1959 0.049 Uiso 1 1 calc R U . . .
C103 C 0.77094(14) 0.32743(14) 0.24695(9) 0.0442(4) Uani 1 1 d . . . . .
H103 H 0.7222 0.2930 0.2180 0.053 Uiso 1 1 calc R U . . .
C104 C 0.83165(15) 0.28317(14) 0.30327(10) 0.0468(4) Uani 1 1 d . . . . .
H104 H 0.8238 0.2193 0.3120 0.056 Uiso 1 1 calc R U . . .
C105 C 0.90341(16) 0.33459(15) 0.34604(10) 0.0494(5) Uani 1 1 d . . . . .
H105 H 0.9443 0.3054 0.3838 0.059 Uiso 1 1 calc R U . . .
C106 C 0.91486(15) 0.42905(14) 0.33316(10) 0.0453(4) Uani 1 1 d . . . . .
H106 H 0.9635 0.4629 0.3626 0.054 Uiso 1 1 calc R U . . .
C107 C 0.86511(19) 0.57884(15) 0.26564(12) 0.0602(6) Uani 1 1 d . . . . .
H10A H 0.8579 0.6118 0.3090 0.090 Uiso 1 1 calc R U . . .
H10B H 0.8145 0.5991 0.2275 0.090 Uiso 1 1 calc R U . . .
H10C H 0.9292 0.5921 0.2531 0.090 Uiso 1 1 calc R U . . .
C108 C 0.18976(14) 0.67698(13) 0.21356(8) 0.0384(4) Uani 1 1 d . . . . .
C109 C 0.11832(14) 0.65214(14) 0.15570(9) 0.0421(4) Uani 1 1 d . . . . .
H109 H 0.0994 0.6954 0.1191 0.051 Uiso 1 1 calc R U . . .
C110 C 0.07517(15) 0.56383(16) 0.15195(12) 0.0522(5) Uani 1 1 d . . . . .
H110 H 0.0275 0.5483 0.1129 0.063 Uiso 1 1 calc R U . . .
C111 C 0.10226(18) 0.49850(17) 0.20577(12) 0.0589(6) Uani 1 1 d . . . . .
H111 H 0.0732 0.4391 0.2029 0.071 Uiso 1 1 calc R U . . .
C112 C 0.17250(18) 0.52177(15) 0.26370(11) 0.0549(5) Uani 1 1 d . . . . .
H112 H 0.1905 0.4782 0.3002 0.066 Uiso 1 1 calc R U . . .
C113 C 0.21666(15) 0.61014(15) 0.26774(9) 0.0455(4) Uani 1 1 d . . . . .
H113 H 0.2646 0.6251 0.3068 0.055 Uiso 1 1 calc R U . . .
C114 C 0.23906(17) 0.77190(14) 0.21760(10) 0.0534(5) Uani 1 1 d . . . . .
H11C H 0.2139 0.8077 0.1755 0.080 Uiso 1 1 calc R U . . .
H11D H 0.3094 0.7639 0.2204 0.080 Uiso 1 1 calc R U . . .
H11E H 0.2254 0.8047 0.2595 0.080 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
Al O3 1.7539(11) . ?
Al O2 1.7604(11) . ?
Al O1 1.8540(10) . ?
Al O1 1.8565(10) 3_575 ?
Al N 2.1055(12) . ?
Al Al 2.8866(8) 3_575 ?
N C2 1.4813(18) 3_575 ?
N C32 1.4901(19) . ?
N C22 1.497(2) . ?
O1 C1 1.4384(16) . ?
O1 Al 1.8566(10) 3_575 ?
C1 C4 1.520(2) . ?
C1 C3 1.530(2) . ?
C1 C2 1.548(2) . ?
C2 N 1.4814(18) 3_575 ?
O2 C21 1.407(2) . ?
C21 C22 1.532(2) . ?
O3 C31 1.4118(17) . ?
C31 C33 1.528(2) . ?
C31 C34 1.528(2) . ?
C31 C32 1.548(2) . ?
Al2 O5 1.7522(11) . ?
Al2 O4 1.7598(11) . ?
Al2 O6 1.8539(10) . ?
Al2 O6 1.8571(10) 3_667 ?
Al2 N2 2.1052(13) . ?
Al2 Al2 2.8842(8) 3_667 ?
N2 C62 1.4827(18) . ?
N2 C52 1.4889(19) . ?
N2 C42 1.494(2) . ?
O4 C41 1.404(2) . ?
C41 C42 1.533(2) . ?
O5 C51 1.4156(17) . ?
C51 C54 1.526(2) . ?
C51 C53 1.530(2) . ?
C51 C52 1.547(2) . ?
O6 C61 1.4374(16) . ?
O6 Al2 1.8571(10) 3_667 ?
C61 C64 1.519(2) . ?
C61 C63 1.530(2) . ?
C61 C62 1.550(2) 3_667 ?
C62 C61 1.550(2) 3_667 ?
C101 C106 1.389(3) . ?
C101 C102 1.404(3) . ?
C101 C107 1.500(3) . ?
C102 C103 1.378(3) . ?
C103 C104 1.391(3) . ?
C104 C105 1.377(3) . ?
C105 C106 1.376(3) . ?
C108 C109 1.390(2) . ?
C108 C113 1.400(2) . ?
C108 C114 1.503(3) . ?
C109 C110 1.382(3) . ?
C110 C111 1.382(3) . ?
C111 C112 1.376(3) . ?
C112 C113 1.389(3) . ?

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
O3 Al O2 117.56(6) . . ?
O3 Al O1 102.94(5) . . ?
O2 Al O1 102.72(5) . . ?
O3 Al O1 120.08(5) . 3_575 ?
O2 Al O1 120.52(6) . 3_575 ?
O1 Al O1 77.85(4) . 3_575 ?
O3 Al N 86.99(5) . . ?
O2 Al N 86.90(5) . . ?
O1 Al N 160.53(5) . . ?
O1 Al N 82.68(5) 3_575 . ?
O3 Al Al 117.79(5) . 3_575 ?
O2 Al Al 117.91(5) . 3_575 ?
O1 Al Al 38.96(3) . 3_575 ?
O1 Al Al 38.89(3) 3_575 3_575 ?
N Al Al 121.57(4) . 3_575 ?
C2 N C32 114.16(11) 3_575 . ?
C2 N C22 113.52(12) 3_575 . ?
C32 N C22 111.66(12) . . ?
C2 N Al 108.20(9) 3_575 . ?
C32 N Al 103.94(9) . . ?
C22 N Al 104.34(9) . . ?
C1 O1 Al 134.46(9) . . ?
C1 O1 Al 119.77(9) . 3_575 ?
Al O1 Al 102.14(4) . 3_575 ?
O1 C1 C4 109.45(13) . . ?
O1 C1 C3 108.76(12) . . ?
C4 C1 C3 110.69(15) . . ?
O1 C1 C2 105.39(11) . . ?
C4 C1 C2 108.97(12) . . ?
C3 C1 C2 113.40(14) . . ?
N C2 C1 111.47(10) 3_575 . ?
C21 O2 Al 114.40(9) . . ?
O2 C21 C22 109.78(13) . . ?
N C22 C21 107.58(13) . . ?
C31 O3 Al 118.06(9) . . ?
O3 C31 C33 109.39(12) . . ?
O3 C31 C34 109.03(13) . . ?
C33 C31 C34 109.32(13) . . ?
O3 C31 C32 108.11(11) . . ?
C33 C31 C32 108.10(13) . . ?
C34 C31 C32 112.83(13) . . ?
N C32 C31 111.01(12) . . ?
O5 Al2 O4 117.59(6) . . ?
O5 Al2 O6 103.07(5) . . ?
O4 Al2 O6 102.28(5) . . ?
O5 Al2 O6 119.51(5) . 3_667 ?
O4 Al2 O6 121.12(5) . 3_667 ?
O6 Al2 O6 77.99(4) . 3_667 ?
O5 Al2 N2 87.11(5) . . ?
O4 Al2 N2 86.96(5) . . ?
O6 Al2 N2 160.67(5) . . ?
O6 Al2 N2 82.70(5) 3_667 . ?
O5 Al2 Al2 117.55(4) . 3_667 ?
O4 Al2 Al2 118.00(4) . 3_667 ?
O6 Al2 Al2 39.04(3) . 3_667 ?
O6 Al2 Al2 38.95(3) 3_667 3_667 ?
N2 Al2 Al2 121.65(4) . 3_667 ?
C62 N2 C52 114.26(11) . . ?
C62 N2 C42 113.24(12) . . ?
C52 N2 C42 111.81(12) . . ?
C62 N2 Al2 108.50(9) . . ?
C52 N2 Al2 103.64(9) . . ?
C42 N2 Al2 104.37(9) . . ?
C41 O4 Al2 114.55(9) . . ?
O4 C41 C42 109.98(13) . . ?
N2 C42 C41 107.81(13) . . ?
C51 O5 Al2 117.58(9) . . ?
O5 C51 C54 109.64(12) . . ?
O5 C51 C53 108.77(13) . . ?
C54 C51 C53 109.51(13) . . ?
O5 C51 C52 107.65(11) . . ?
C54 C51 C52 108.02(13) . . ?
C53 C51 C52 113.20(13) . . ?
N2 C52 C51 110.98(12) . . ?
C61 O6 Al2 134.27(9) . . ?
C61 O6 Al2 119.66(9) . 3_667 ?
Al2 O6 Al2 102.01(4) . 3_667 ?
O6 C61 C64 109.54(13) . . ?
O6 C61 C63 108.26(11) . . ?
C64 C61 C63 110.79(14) . . ?
O6 C61 C62 105.75(11) . 3_667 ?
C64 C61 C62 108.99(12) . 3_667 ?
C63 C61 C62 113.34(13) . 3_667 ?
N2 C62 C61 111.32(11) . 3_667 ?
C106 C101 C102 117.96(17) . . ?
C106 C101 C107 121.11(18) . . ?
C102 C101 C107 120.86(17) . . ?
C103 C102 C101 120.46(16) . . ?
C102 C103 C104 120.42(18) . . ?
C105 C104 C103 119.49(19) . . ?
C106 C105 C104 120.22(18) . . ?
C105 C106 C101 121.45(18) . . ?
C109 C108 C113 118.18(18) . . ?
C109 C108 C114 121.40(17) . . ?
C113 C108 C114 120.40(17) . . ?
C110 C109 C108 120.76(18) . . ?
C111 C110 C109 120.5(2) . . ?
C112 C111 C110 119.7(2) . . ?
C111 C112 C113 120.20(19) . . ?
C112 C113 C108 120.65(18) . . ?

_refine_diff_density_max         0.978
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.067

_shelxl_version_number           2013-4

