# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_Al_1_Me2
_database_code_depnum_ccdc_archive 'CCDC 1491894'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H18 Al N O'
_chemical_formula_weight         303.32

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   14.2070(2)
_cell_length_b                   7.01600(10)
_cell_length_c                   32.8480(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.5650(10)
_cell_angle_gamma                90
_cell_volume                     3245.67(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    29233
_cell_measurement_theta_min      3.51
_cell_measurement_theta_max      27.48

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_F_000             1280
_exptl_transmission_factor_min   0.9753
_exptl_transmission_factor_max   0.9937
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.126
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'kappa CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22280
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         3.545
_diffrn_reflns_theta_max         27.436
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3673
_reflns_number_gt                2674
_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       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0443P)²+2.6681P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_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         3673
_refine_ls_number_parameters     201
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1103
_refine_ls_wR_factor_gt          0.0969
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.74669(4) -0.11776(7) 0.10172(2) 0.03065(15) Uani 1 1 d . . . . .
O1 O 0.70625(9) -0.11905(16) 0.04833(3) 0.0361(3) Uani 1 1 d . . . . .
N1 N 0.75016(10) 0.16045(19) 0.10679(4) 0.0280(3) Uani 1 1 d . . . . .
C1 C 0.87466(15) -0.2214(3) 0.11483(6) 0.0457(5) Uani 1 1 d . . . . .
H1A H 0.8738 -0.3582 0.1087 0.069 Uiso 1 1 calc R U . . .
H1B H 0.8968 -0.2016 0.1441 0.069 Uiso 1 1 calc R U . . .
H1C H 0.9175 -0.1565 0.0983 0.069 Uiso 1 1 calc R U . . .
C2 C 0.64781(15) -0.2080(3) 0.13318(6) 0.0466(5) Uani 1 1 d . . . . .
H2A H 0.5934 -0.1210 0.1291 0.070 Uiso 1 1 calc R U . . .
H2B H 0.6729 -0.2123 0.1624 0.070 Uiso 1 1 calc R U . . .
H2C H 0.6275 -0.3360 0.1238 0.070 Uiso 1 1 calc R U . . .
C3 C 0.66543(12) 0.0196(2) 0.02483(5) 0.0288(4) Uani 1 1 d . . . . .
C4 C 0.62097(13) -0.0240(3) -0.01485(5) 0.0358(4) Uani 1 1 d . . . . .
H4 H 0.6211 -0.1514 -0.0246 0.043 Uiso 1 1 calc R U . . .
C5 C 0.57728(13) 0.1167(3) -0.03965(5) 0.0389(4) Uani 1 1 d . . . . .
H5 H 0.5459 0.0839 -0.0661 0.047 Uiso 1 1 calc R U . . .
C6 C 0.57790(13) 0.3062(3) -0.02697(5) 0.0405(5) Uani 1 1 d . . . . .
H6 H 0.5476 0.4017 -0.0446 0.049 Uiso 1 1 calc R U . . .
C7 C 0.62285(13) 0.3532(3) 0.01131(5) 0.0362(4) Uani 1 1 d . . . . .
H7 H 0.6249 0.4826 0.0199 0.043 Uiso 1 1 calc R U . . .
C8 C 0.66611(12) 0.2116(2) 0.03810(5) 0.0284(4) Uani 1 1 d . . . . .
C9 C 0.71170(12) 0.2717(2) 0.07761(5) 0.0294(4) Uani 1 1 d . . . . .
H9 H 0.7140 0.4049 0.0829 0.035 Uiso 1 1 calc R U . . .
C10 C 0.79433(12) 0.2489(2) 0.14444(5) 0.0281(4) Uani 1 1 d . . . . .
C11 C 0.89096(13) 0.2602(3) 0.15153(5) 0.0332(4) Uani 1 1 d . . . . .
H11 H 0.9280 0.2085 0.1321 0.040 Uiso 1 1 calc R U . . .
C12 C 0.93638(13) 0.3483(3) 0.18753(5) 0.0362(4) Uani 1 1 d . . . . .
H12 H 1.0037 0.3575 0.1920 0.043 Uiso 1 1 calc R U . . .
C13 C 0.88402(13) 0.4199(3) 0.21581(5) 0.0343(4) Uani 1 1 d . . . . .
H13 H 0.9151 0.4813 0.2397 0.041 Uiso 1 1 calc R U . . .
C14 C 0.78320(13) 0.4040(2) 0.21012(5) 0.0298(4) Uani 1 1 d . . . . .
C15 C 0.73709(12) 0.3153(2) 0.17393(5) 0.0263(4) Uani 1 1 d . . . . .
C16 C 0.63636(13) 0.2933(2) 0.16964(5) 0.0322(4) Uani 1 1 d . . . . .
H16 H 0.6040 0.2350 0.1457 0.039 Uiso 1 1 calc R U . . .
C17 C 0.58616(13) 0.3560(3) 0.19985(5) 0.0370(4) Uani 1 1 d . . . . .
H17 H 0.5193 0.3386 0.1969 0.044 Uiso 1 1 calc R U . . .
C18 C 0.63280(14) 0.4461(3) 0.23527(6) 0.0404(5) Uani 1 1 d . . . . .
H18 H 0.5970 0.4908 0.2558 0.048 Uiso 1 1 calc R U . . .
C19 C 0.72888(14) 0.4695(3) 0.24023(5) 0.0361(4) Uani 1 1 d . . . . .
H19 H 0.7595 0.5305 0.2642 0.043 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.7720(12) . ?
Al1 C1 1.953(2) . ?
Al1 C2 1.956(2) . ?
Al1 N1 1.9591(14) . ?
O1 C3 1.327(2) . ?
N1 C9 1.300(2) . ?
N1 C10 1.450(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.405(2) . ?
C3 C8 1.416(2) . ?
C4 C5 1.375(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.373(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.413(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.435(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.364(2) . ?
C10 C15 1.423(2) . ?
C11 C12 1.413(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.360(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.424(3) . ?
C13 H13 0.9500 . ?
C14 C19 1.409(2) . ?
C14 C15 1.423(2) . ?
C15 C16 1.428(2) . ?
C16 C17 1.369(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.410(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.363(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 C1 112.81(7) . . ?
O1 Al1 C2 111.07(8) . . ?
C1 Al1 C2 118.39(9) . . ?
O1 Al1 N1 95.19(6) . . ?
C1 Al1 N1 109.87(8) . . ?
C2 Al1 N1 106.83(8) . . ?
C3 O1 Al1 129.20(11) . . ?
C9 N1 C10 117.69(14) . . ?
C9 N1 Al1 122.16(11) . . ?
C10 N1 Al1 120.13(10) . . ?
Al1 C1 H1A 109.5 . . ?
Al1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Al1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Al1 C2 H2A 109.5 . . ?
Al1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Al1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O1 C3 C4 119.28(15) . . ?
O1 C3 C8 122.26(14) . . ?
C4 C3 C8 118.46(15) . . ?
C5 C4 C3 120.43(17) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 121.56(17) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C7 C6 C5 119.13(17) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C8 120.87(17) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C3 119.51(15) . . ?
C7 C8 C9 117.63(16) . . ?
C3 C8 C9 122.83(15) . . ?
N1 C9 C8 125.88(16) . . ?
N1 C9 H9 117.1 . . ?
C8 C9 H9 117.1 . . ?
C11 C10 C15 121.16(15) . . ?
C11 C10 N1 118.88(15) . . ?
C15 C10 N1 119.92(15) . . ?
C10 C11 C12 120.44(16) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 120.18(17) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.82(16) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C19 C14 C15 119.64(16) . . ?
C19 C14 C13 121.10(15) . . ?
C15 C14 C13 119.23(15) . . ?
C10 C15 C14 118.07(15) . . ?
C10 C15 C16 123.56(15) . . ?
C14 C15 C16 118.35(15) . . ?
C17 C16 C15 120.34(16) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.59(17) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 120.46(16) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C14 120.60(16) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?

_refine_diff_density_max         0.245
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_3_Me2
_database_code_depnum_ccdc_archive 'CCDC 1491895'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-08-04 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_RFACR01_shelx               
;
PROBLEM: The value of the weighted R factor is > 0.35
RESPONSE: The crystal was very small and highly twinned.
;
_vrf_PLAT084_shelx               
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.36 Report
RESPONSE: The crystal was very small and highly twinned.
;
_vrf_PLAT340_shelx               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01803 Ang.  
RESPONSE: The crystal was very small and highly twinned.
;
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Th(Min) ...         18 Report
RESPONSE: The crystal was very small and highly twinned.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H16 Al Cl2 N O'
_chemical_formula_weight         372.21

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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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                   7.14900(10)
_cell_length_b                   22.3190(3)
_cell_length_c                   22.6950(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.6340(10)
_cell_angle_gamma                90
_cell_volume                     3589.09(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    73417
_cell_measurement_theta_min      3.51
_cell_measurement_theta_max      25.03

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   0.8513
_exptl_transmission_factor_max   0.9795
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.416
_shelx_estimated_absorpt_T_min   0.851
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'kappa CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6294
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.621
_diffrn_reflns_theta_max         25.043
_diffrn_reflns_theta_full        25.043
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             6294
_reflns_number_gt                5061
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin, approximately 55:45, 2-fold rotation about 001.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+74.7196P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_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         6294
_refine_ls_number_parameters     438
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1613
_refine_ls_R_factor_gt           0.1410
_refine_ls_wR_factor_ref         0.3559
_refine_ls_wR_factor_gt          0.3471
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl -0.1725(6) 0.31571(16) 0.12038(14) 0.0450(9) Uani 1 1 d . . . . .
Al1 Al -0.1801(6) 0.21706(16) 0.42129(16) 0.0278(8) Uani 1 1 d . . . . .
O1 O -0.1951(13) 0.1913(3) 0.3467(3) 0.029(2) Uani 1 1 d . . . . .
N1 N -0.1467(17) 0.3029(4) 0.4006(4) 0.031(2) Uani 1 1 d . . . . .
C1 C -0.423(2) 0.2123(6) 0.4502(5) 0.034(3) Uani 1 1 d . . . . .
H1A H -0.5083 0.2424 0.4299 0.052 Uiso 1 1 calc R U . . .
H1B H -0.4068 0.2199 0.4931 0.052 Uiso 1 1 calc R U . . .
H1C H -0.4768 0.1723 0.4421 0.052 Uiso 1 1 calc R U . . .
Cl2 Cl -0.2286(5) 0.11243(13) 0.24382(14) 0.0318(7) Uani 1 1 d . . . . .
Al2 Al 0.2710(5) 0.02899(15) 0.20594(16) 0.0252(8) Uani 1 1 d . . . . .
O2 O 0.2854(12) 0.1043(3) 0.1805(3) 0.0280(19) Uani 1 1 d . . . . .
N2 N 0.2617(14) 0.0526(4) 0.2891(5) 0.028(2) Uani 1 1 d . . . . .
C2 C 0.035(2) 0.1801(7) 0.4692(6) 0.044(3) Uani 1 1 d . . . . .
H2A H 0.0156 0.1368 0.4709 0.065 Uiso 1 1 calc R U . . .
H2B H 0.0489 0.1968 0.5095 0.065 Uiso 1 1 calc R U . . .
H2C H 0.1501 0.1883 0.4512 0.065 Uiso 1 1 calc R U . . .
Cl3 Cl 0.3126(5) 0.33626(14) 0.30278(16) 0.0417(9) Uani 1 1 d . . . . .
C3 C -0.1950(15) 0.2217(5) 0.2958(5) 0.022(2) Uani 1 1 d . . . . .
Cl4 Cl 0.3268(5) 0.20724(14) 0.10321(14) 0.0371(8) Uani 1 1 d . . . . .
C4 C -0.1807(16) 0.2840(5) 0.2940(5) 0.021(2) Uani 1 1 d . . . . .
C5 C -0.1787(17) 0.3128(5) 0.2391(5) 0.029(3) Uani 1 1 d . . . . .
H5 H -0.1707 0.3553 0.2375 0.035 Uiso 1 1 calc R U . . .
C6 C -0.1881(16) 0.2802(6) 0.1884(5) 0.027(3) Uani 1 1 d . . . . .
C7 C -0.2048(18) 0.2185(6) 0.1889(5) 0.030(3) Uani 1 1 d . . . . .
H7 H -0.2124 0.1965 0.1528 0.036 Uiso 1 1 calc R U . . .
C8 C -0.2104(15) 0.1892(5) 0.2419(5) 0.021(2) Uani 1 1 d . . . . .
C9 C -0.1634(19) 0.3214(5) 0.3451(6) 0.032(3) Uani 1 1 d . . . . .
H9 H -0.1641 0.3634 0.3386 0.039 Uiso 1 1 calc R U . . .
C10 C -0.149(2) 0.3509(6) 0.4437(6) 0.033(3) Uani 1 1 d . . . . .
C11 C -0.304(2) 0.3850(6) 0.4468(6) 0.037(3) Uani 1 1 d . . . . .
H11 H -0.4140 0.3766 0.4198 0.044 Uiso 1 1 calc R U . . .
C12 C -0.312(2) 0.4321(6) 0.4875(6) 0.038(3) Uani 1 1 d . . . . .
H12 H -0.4223 0.4557 0.4871 0.045 Uiso 1 1 calc R U . . .
C13 C -0.154(2) 0.4430(6) 0.5278(6) 0.042(4) Uani 1 1 d . . . . .
H13 H -0.1570 0.4743 0.5561 0.050 Uiso 1 1 calc R U . . .
C14 C 0.0147(19) 0.4080(5) 0.5280(5) 0.030(3) Uani 1 1 d . . . . .
C15 C 0.012(2) 0.3611(6) 0.4844(5) 0.035(3) Uani 1 1 d . . . . .
C16 C 0.1860(17) 0.3261(6) 0.4837(5) 0.031(3) Uani 1 1 d . . . . .
H16 H 0.1940 0.2953 0.4552 0.037 Uiso 1 1 calc R U . . .
C17 C 0.337(2) 0.3396(6) 0.5258(6) 0.040(3) Uani 1 1 d . . . . .
H17 H 0.4495 0.3169 0.5265 0.047 Uiso 1 1 calc R U . . .
C18 C 0.331(2) 0.3847(6) 0.5669(7) 0.045(4) Uani 1 1 d . . . . .
H18 H 0.4389 0.3925 0.5951 0.055 Uiso 1 1 calc R U . . .
C19 C 0.176(2) 0.4174(7) 0.5675(7) 0.046(4) Uani 1 1 d . . . . .
H19 H 0.1758 0.4483 0.5963 0.056 Uiso 1 1 calc R U . . .
C20 C 0.495(2) -0.0210(5) 0.2072(6) 0.038(3) Uani 1 1 d . . . . .
H20A H 0.5276 -0.0247 0.1668 0.057 Uiso 1 1 calc R U . . .
H20B H 0.4691 -0.0608 0.2225 0.057 Uiso 1 1 calc R U . . .
H20C H 0.6000 -0.0026 0.2330 0.057 Uiso 1 1 calc R U . . .
C21 C 0.0352(19) -0.0079(6) 0.1713(6) 0.036(3) Uani 1 1 d . . . . .
H21A H -0.0699 0.0192 0.1755 0.054 Uiso 1 1 calc R U . . .
H21B H 0.0172 -0.0457 0.1918 0.054 Uiso 1 1 calc R U . . .
H21C H 0.0397 -0.0159 0.1290 0.054 Uiso 1 1 calc R U . . .
C22 C 0.2894(15) 0.1558(5) 0.2095(5) 0.024(2) Uani 1 1 d . . . . .
C23 C 0.3085(16) 0.2099(5) 0.1782(5) 0.025(3) Uani 1 1 d . . . . .
C24 C 0.3122(17) 0.2651(5) 0.2066(6) 0.031(3) Uani 1 1 d . . . . .
H24 H 0.3211 0.3010 0.1848 0.037 Uiso 1 1 calc R U . . .
C25 C 0.3027(17) 0.2670(5) 0.2674(5) 0.026(3) Uani 1 1 d . . . . .
C26 C 0.2821(17) 0.2148(5) 0.2995(6) 0.028(3) Uani 1 1 d . . . . .
H26 H 0.2706 0.2168 0.3407 0.034 Uiso 1 1 calc R U . . .
C27 C 0.2784(16) 0.1590(5) 0.2702(5) 0.024(2) Uani 1 1 d . . . . .
C28 C 0.2632(17) 0.1070(5) 0.3075(5) 0.025(3) Uani 1 1 d . . . . .
H28 H 0.2537 0.1136 0.3484 0.030 Uiso 1 1 calc R U . . .
C29 C 0.2605(18) 0.0058(5) 0.3336(5) 0.027(3) Uani 1 1 d . . . . .
C30 C 0.105(2) -0.0293(6) 0.3321(6) 0.038(3) Uani 1 1 d . . . . .
H30 H -0.0022 -0.0216 0.3037 0.045 Uiso 1 1 calc R U . . .
C31 C 0.102(2) -0.0775(6) 0.3732(7) 0.043(4) Uani 1 1 d . . . . .
H31 H -0.0048 -0.1033 0.3716 0.052 Uiso 1 1 calc R U . . .
C32 C 0.256(2) -0.0858(6) 0.4153(6) 0.040(3) Uani 1 1 d . . . . .
H32 H 0.2526 -0.1165 0.4441 0.048 Uiso 1 1 calc R U . . .
C33 C 0.417(2) -0.0510(5) 0.4172(5) 0.032(3) Uani 1 1 d . . . . .
C34 C 0.4237(19) -0.0033(5) 0.3754(5) 0.028(3) Uani 1 1 d . . . . .
C35 C 0.5890(18) 0.0311(5) 0.3786(5) 0.028(3) Uani 1 1 d . . . . .
H35 H 0.5946 0.0632 0.3514 0.034 Uiso 1 1 calc R U . . .
C36 C 0.741(2) 0.0198(6) 0.4197(6) 0.041(3) Uani 1 1 d . . . . .
H36 H 0.8520 0.0435 0.4204 0.049 Uiso 1 1 calc R U . . .
C37 C 0.736(2) -0.0275(7) 0.4617(6) 0.048(4) Uani 1 1 d . . . . .
H37 H 0.8412 -0.0351 0.4908 0.057 Uiso 1 1 calc R U . . .
C38 C 0.579(2) -0.0609(6) 0.4594(6) 0.038(3) Uani 1 1 d . . . . .
H38 H 0.5761 -0.0926 0.4872 0.046 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
Cl1 C6 1.752(11) . ?
Al1 O1 1.777(8) . ?
Al1 C1 1.939(14) . ?
Al1 C2 1.946(14) . ?
Al1 N1 1.994(10) . ?
O1 C3 1.340(13) . ?
N1 C9 1.316(16) . ?
N1 C10 1.454(15) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
Cl2 C8 1.719(11) . ?
Al2 O2 1.785(8) . ?
Al2 C21 1.946(13) . ?
Al2 C20 1.947(14) . ?
Al2 N2 1.968(11) . ?
O2 C22 1.322(14) . ?
N2 C28 1.284(15) . ?
N2 C29 1.454(15) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
Cl3 C25 1.739(11) . ?
C3 C4 1.394(15) . ?
C3 C8 1.415(15) . ?
Cl4 C23 1.724(12) . ?
C4 C5 1.405(16) . ?
C4 C9 1.420(16) . ?
C5 C6 1.355(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(17) . ?
C7 C8 1.375(16) . ?
C7 H7 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.353(19) . ?
C10 C15 1.395(19) . ?
C11 C12 1.404(18) . ?
C11 H11 0.9500 . ?
C12 C13 1.38(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.44(2) . ?
C13 H13 0.9500 . ?
C14 C19 1.378(19) . ?
C14 C15 1.440(17) . ?
C15 C16 1.471(19) . ?
C16 C17 1.376(17) . ?
C16 H16 0.9500 . ?
C17 C18 1.376(19) . ?
C17 H17 0.9500 . ?
C18 C19 1.33(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.392(16) . ?
C22 C23 1.416(16) . ?
C23 C24 1.390(17) . ?
C24 C25 1.391(18) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(17) . ?
C26 C27 1.410(16) . ?
C26 H26 0.9500 . ?
C27 C28 1.449(16) . ?
C28 H28 0.9500 . ?
C29 C30 1.356(18) . ?
C29 C34 1.418(17) . ?
C30 C31 1.428(19) . ?
C30 H30 0.9500 . ?
C31 C32 1.37(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(19) . ?
C32 H32 0.9500 . ?
C33 C38 1.417(19) . ?
C33 C34 1.429(17) . ?
C34 C35 1.403(18) . ?
C35 C36 1.360(18) . ?
C35 H35 0.9500 . ?
C36 C37 1.43(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.34(2) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 C1 111.2(5) . . ?
O1 Al1 C2 109.8(6) . . ?
C1 Al1 C2 117.8(6) . . ?
O1 Al1 N1 94.6(4) . . ?
C1 Al1 N1 105.8(5) . . ?
C2 Al1 N1 115.3(6) . . ?
C3 O1 Al1 130.6(7) . . ?
C9 N1 C10 114.0(10) . . ?
C9 N1 Al1 121.9(8) . . ?
C10 N1 Al1 122.4(8) . . ?
Al1 C1 H1A 109.5 . . ?
Al1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Al1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 Al2 C21 110.6(5) . . ?
O2 Al2 C20 117.5(5) . . ?
C21 Al2 C20 115.4(6) . . ?
O2 Al2 N2 93.9(4) . . ?
C21 Al2 N2 111.3(5) . . ?
C20 Al2 N2 105.8(5) . . ?
C22 O2 Al2 131.0(7) . . ?
C28 N2 C29 117.0(10) . . ?
C28 N2 Al2 124.5(8) . . ?
C29 N2 Al2 118.5(7) . . ?
Al1 C2 H2A 109.5 . . ?
Al1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Al1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O1 C3 C4 122.6(10) . . ?
O1 C3 C8 118.5(10) . . ?
C4 C3 C8 118.9(10) . . ?
C3 C4 C5 119.5(10) . . ?
C3 C4 C9 124.1(10) . . ?
C5 C4 C9 116.4(10) . . ?
C6 C5 C4 120.1(11) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 121.6(11) . . ?
C5 C6 Cl1 120.2(10) . . ?
C7 C6 Cl1 118.2(9) . . ?
C8 C7 C6 119.5(11) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C3 120.3(10) . . ?
C7 C8 Cl2 120.5(9) . . ?
C3 C8 Cl2 119.1(9) . . ?
N1 C9 C4 125.7(11) . . ?
N1 C9 H9 117.1 . . ?
C4 C9 H9 117.1 . . ?
C11 C10 C15 118.9(13) . . ?
C11 C10 N1 122.2(12) . . ?
C15 C10 N1 118.9(12) . . ?
C10 C11 C12 124.0(14) . . ?
C10 C11 H11 118.0 . . ?
C12 C11 H11 118.0 . . ?
C13 C12 C11 118.0(13) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C12 C13 C14 121.3(12) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C19 C14 C13 123.3(13) . . ?
C19 C14 C15 119.4(13) . . ?
C13 C14 C15 117.3(12) . . ?
C10 C15 C14 120.5(13) . . ?
C10 C15 C16 122.1(11) . . ?
C14 C15 C16 117.4(11) . . ?
C17 C16 C15 117.5(11) . . ?
C17 C16 H16 121.3 . . ?
C15 C16 H16 121.3 . . ?
C16 C17 C18 122.7(14) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C19 C18 C17 120.5(15) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C14 122.4(14) . . ?
C18 C19 H19 118.8 . . ?
C14 C19 H19 118.8 . . ?
Al2 C20 H20A 109.5 . . ?
Al2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Al2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Al2 C21 H21A 109.5 . . ?
Al2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Al2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2 C22 C27 122.4(10) . . ?
O2 C22 C23 119.2(10) . . ?
C27 C22 C23 118.4(11) . . ?
C24 C23 C22 121.3(11) . . ?
C24 C23 Cl4 119.3(9) . . ?
C22 C23 Cl4 119.5(9) . . ?
C23 C24 C25 119.2(11) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
C24 C25 C26 121.0(11) . . ?
C24 C25 Cl3 118.8(9) . . ?
C26 C25 Cl3 120.2(9) . . ?
C25 C26 C27 119.3(11) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C22 C27 C26 120.8(11) . . ?
C22 C27 C28 123.8(10) . . ?
C26 C27 C28 115.4(10) . . ?
N2 C28 C27 124.3(11) . . ?
N2 C28 H28 117.8 . . ?
C27 C28 H28 117.8 . . ?
C30 C29 C34 122.2(11) . . ?
C30 C29 N2 118.6(11) . . ?
C34 C29 N2 119.2(11) . . ?
C29 C30 C31 120.3(13) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C32 C31 C30 118.3(13) . . ?
C32 C31 H31 120.9 . . ?
C30 C31 H31 120.9 . . ?
C31 C32 C33 122.3(12) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 H32 118.9 . . ?
C32 C33 C38 122.1(12) . . ?
C32 C33 C34 119.9(13) . . ?
C38 C33 C34 118.0(12) . . ?
C35 C34 C29 124.7(11) . . ?
C35 C34 C33 118.3(11) . . ?
C29 C34 C33 117.0(12) . . ?
C36 C35 C34 121.7(12) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C35 C36 C37 120.3(14) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C38 C37 C36 118.8(14) . . ?
C38 C37 H37 120.6 . . ?
C36 C37 H37 120.6 . . ?
C37 C38 C33 122.8(13) . . ?
C37 C38 H38 118.6 . . ?
C33 C38 H38 118.6 . . ?

_refine_diff_density_max         0.939
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.188

####################################################################### 
# 
# 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_Al2_4_Me4
_database_code_depnum_ccdc_archive 'CCDC 1491896'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H36 Al2 N2 O2'
_chemical_formula_weight         570.62

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   9.0890(3)
_cell_length_b                   19.1017(7)
_cell_length_c                   9.1614(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.941(2)
_cell_angle_gamma                90
_cell_volume                     1586.80(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    17500
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      25.03

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_F_000             604
_exptl_transmission_factor_min   0.9877
_exptl_transmission_factor_max   0.9938
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.124
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'kappa CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16164
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.085
_diffrn_reflns_theta_max         25.059
_diffrn_reflns_theta_full        25.059
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2803
_reflns_number_gt                1941
_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       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The toluene molecule sits on an inversion centre and so is constrained to have
50% occupancy of a single position.  All anisotropic displacement parameters
were freely refined.  H atoms were placed on calculated positions and modelled
as riding on the atoms to which they were bonded.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0623P)²+1.6182P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_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         2803
_refine_ls_number_parameters     219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_ref         0.1595
_refine_ls_wR_factor_gt          0.1401
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al Al 0.39649(10) 0.35462(5) 0.63690(11) 0.0409(3) Uani 1 1 d . . . . .
O O 0.5129(2) 0.31513(13) 0.5123(2) 0.0476(6) Uani 1 1 d . . . . .
N N 0.5612(3) 0.38542(13) 0.7719(3) 0.0393(6) Uani 1 1 d . . . . .
C1 C 0.2809(4) 0.28444(19) 0.7329(4) 0.0522(9) Uani 1 1 d . . . . .
H1A H 0.3456 0.2577 0.8024 0.078 Uiso 1 1 calc R U . . .
H1B H 0.2349 0.2526 0.6592 0.078 Uiso 1 1 calc R U . . .
H1C H 0.2041 0.3077 0.7852 0.078 Uiso 1 1 calc R U . . .
C2 C 0.2984(4) 0.43889(19) 0.5544(4) 0.0515(9) Uani 1 1 d . . . . .
H2A H 0.2490 0.4277 0.4587 0.077 Uiso 1 1 calc R U . . .
H2B H 0.3720 0.4756 0.5428 0.077 Uiso 1 1 calc R U . . .
H2C H 0.2254 0.4553 0.6204 0.077 Uiso 1 1 calc R U . . .
C3 C 0.6576(3) 0.32053(16) 0.5007(3) 0.0368(7) Uani 1 1 d . . . . .
C4 C 0.7200(3) 0.28864(16) 0.3823(3) 0.0408(8) Uani 1 1 d . . . . .
H4 H 0.6583 0.2647 0.3108 0.049 Uiso 1 1 calc R U . . .
C5 C 0.8690(4) 0.29143(18) 0.3680(4) 0.0479(9) Uani 1 1 d . . . . .
H5 H 0.9094 0.2690 0.2873 0.057 Uiso 1 1 calc R U . . .
C6 C 0.9619(4) 0.3268(2) 0.4702(4) 0.0541(9) Uani 1 1 d . . . . .
H6 H 1.0650 0.3287 0.4595 0.065 Uiso 1 1 calc R U . . .
C7 C 0.9024(3) 0.35873(19) 0.5866(4) 0.0481(8) Uani 1 1 d . . . . .
H7 H 0.9654 0.3835 0.6556 0.058 Uiso 1 1 calc R U . . .
C8 C 0.7506(3) 0.35567(17) 0.6061(3) 0.0382(7) Uani 1 1 d . . . . .
C9 C 0.6979(3) 0.38483(17) 0.7379(4) 0.0422(8) Uani 1 1 d . . . . .
H9 H 0.7689 0.4054 0.8058 0.051 Uiso 1 1 calc R U . . .
C10 C 0.5290(3) 0.41336(17) 0.9142(4) 0.0409(8) Uani 1 1 d . . . . .
C11 C 0.5014(4) 0.36917(18) 1.0230(4) 0.0464(8) Uani 1 1 d . . . . .
H11 H 0.5070 0.3201 1.0073 0.056 Uiso 1 1 calc R U . . .
C12 C 0.5188(3) 0.48615(15) 0.9320(3) 0.0343(7) Uani 1 1 d . . . . .
C13 C 0.5464(3) 0.53497(18) 0.8161(4) 0.0443(8) Uani 1 1 d . . . . .
H13 H 0.5720 0.5183 0.7234 0.053 Uiso 1 1 calc R U . . .
C14 C 0.5352(4) 0.60571(16) 0.8415(4) 0.0436(8) Uani 1 1 d . . . . .
H14 H 0.5527 0.6379 0.7655 0.052 Uiso 1 1 calc R U . . .
C21 C -0.0193(11) 0.5487(6) -0.0243(10) 0.048(2) Uani 0.5 1 d . . P A -1
C22 C -0.113(2) 0.5215(10) 0.068(3) 0.046(5) Uani 0.5 1 d . . P A -1
H22 H -0.1907 0.5494 0.1004 0.055 Uiso 0.5 1 calc R U P A -1
C23 C -0.0962(11) 0.4520(7) 0.1156(11) 0.061(3) Uani 0.5 1 d . . P A -1
H23 H -0.1618 0.4327 0.1813 0.074 Uiso 0.5 1 calc R U P A -1
C24 C 0.0176(13) 0.4115(9) 0.0657(16) 0.068(4) Uani 0.5 1 d . . P A -1
H24 H 0.0298 0.3644 0.0975 0.082 Uiso 0.5 1 calc R U P A -1
C25 C 0.1105(18) 0.4391(7) -0.0276(17) 0.073(4) Uani 0.5 1 d . . P A -1
H25 H 0.1882 0.4116 -0.0619 0.088 Uiso 0.5 1 calc R U P A -1
C26 C 0.092(2) 0.5069(11) -0.072(3) 0.053(5) Uani 0.5 1 d . . P A -1
H26 H 0.1573 0.5260 -0.1382 0.064 Uiso 0.5 1 calc R U P A -1
C27 C -0.033(2) 0.6248(6) -0.0699(19) 0.088(5) Uani 0.5 1 d . . P A -1
H27A H 0.0431 0.6361 -0.1368 0.133 Uiso 0.5 1 calc R U P A -1
H27B H -0.1307 0.6329 -0.1193 0.133 Uiso 0.5 1 calc R U P A -1
H27C H -0.0208 0.6548 0.0170 0.133 Uiso 0.5 1 calc R U P A -1


_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 O 1.777(2) . ?
Al C1 1.950(4) . ?
Al N 1.965(3) . ?
Al C2 1.966(4) . ?
O C3 1.331(3) . ?
N C9 1.301(4) . ?
N C10 1.457(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.398(4) . ?
C3 C8 1.409(4) . ?
C4 C5 1.370(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.371(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.405(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.441(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.343(5) . ?
C10 C12 1.404(4) . ?
C11 C14 1.393(5) 3_667 ?
C11 H11 0.9500 . ?
C12 C12 1.416(6) 3_667 ?
C12 C13 1.448(4) . ?
C13 C14 1.376(5) . ?
C13 H13 0.9500 . ?
C14 C11 1.393(5) 3_667 ?
C14 H14 0.9500 . ?
C21 C22 1.34(3) . ?
C21 C26 1.38(2) . ?
C21 C27 1.516(14) . ?
C22 C23 1.404(19) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(18) . ?
C23 H23 0.9500 . ?
C24 C25 1.35(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.37(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
O Al C1 111.16(14) . . ?
O Al N 94.01(10) . . ?
C1 Al N 109.44(14) . . ?
O Al C2 112.01(14) . . ?
C1 Al C2 119.48(15) . . ?
N Al C2 107.62(14) . . ?
C3 O Al 130.8(2) . . ?
C9 N C10 118.1(3) . . ?
C9 N Al 123.0(2) . . ?
C10 N Al 118.79(19) . . ?
Al C1 H1A 109.5 . . ?
Al C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Al C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Al C2 H2A 109.5 . . ?
Al C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Al C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O C3 C4 119.0(3) . . ?
O C3 C8 122.1(3) . . ?
C4 C3 C8 118.9(3) . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 119.1(3) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C6 C7 C8 121.6(3) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C3 118.7(3) . . ?
C7 C8 C9 118.5(3) . . ?
C3 C8 C9 122.7(3) . . ?
N C9 C8 125.6(3) . . ?
N C9 H9 117.2 . . ?
C8 C9 H9 117.2 . . ?
C11 C10 C12 121.3(3) . . ?
C11 C10 N 119.5(3) . . ?
C12 C10 N 119.1(3) . . ?
C10 C11 C14 120.9(3) . 3_667 ?
C10 C11 H11 119.6 . . ?
C14 C11 H11 119.6 3_667 . ?
C10 C12 C12 119.6(3) . 3_667 ?
C10 C12 C13 122.4(3) . . ?
C12 C12 C13 117.9(3) 3_667 . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C11 120.9(3) . 3_667 ?
C13 C14 H14 119.5 . . ?
C11 C14 H14 119.5 3_667 . ?
C22 C21 C26 119.0(13) . . ?
C22 C21 C27 120.0(14) . . ?
C26 C21 C27 121.0(15) . . ?
C21 C22 C23 120.2(16) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 119.3(12) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C25 C24 C23 120.2(16) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119(2) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C25 C26 C21 122(2) . . ?
C25 C26 H26 118.9 . . ?
C21 C26 H26 118.9 . . ?
C21 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C21 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

_refine_diff_density_max         0.640
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_Al2_5_Me4
_database_code_depnum_ccdc_archive 'CCDC 1491897'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H60 Al2 N2 O2, 2(C7 H8)'
_chemical_formula_sum            'C58 H76 Al2 N2 O2'
_chemical_formula_weight         887.17

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           ?
_space_group_name_H-M_alt        P21/a
_space_group_name_Hall           ?

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

_cell_length_a                   14.1650(3)
_cell_length_b                   13.0700(3)
_cell_length_c                   14.7260(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.7450(10)
_cell_angle_gamma                90
_cell_volume                     2669.24(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    15765
_cell_measurement_theta_min      3.51
_cell_measurement_theta_max      25.03

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   0.9905
_exptl_transmission_factor_max   0.9952
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.096
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'kappa CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23401
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.610
_diffrn_reflns_theta_max         25.016
_diffrn_reflns_theta_full        25.016
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4696
_reflns_number_gt                3364
_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       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0654P)²+1.7888P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_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         4696
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1518
_refine_ls_wR_factor_gt          0.1340
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.51966(6) 0.33344(5) 0.07308(5) 0.0283(2) Uani 1 1 d . . . . .
O1 O 0.48816(13) 0.39617(12) 0.16934(12) 0.0331(4) Uani 1 1 d . . . . .
N1 N 0.50245(14) 0.19635(14) 0.12118(13) 0.0260(5) Uani 1 1 d . . . . .
C1 C 0.6546(2) 0.3587(2) 0.0693(2) 0.0404(7) Uani 1 1 d . . . . .
H1A H 0.6630 0.4307 0.0541 0.061 Uiso 1 1 calc R U . . .
H1B H 0.6735 0.3151 0.0219 0.061 Uiso 1 1 calc R U . . .
H1C H 0.6951 0.3430 0.1299 0.061 Uiso 1 1 calc R U . . .
C2 C 0.4203(2) 0.3434(2) -0.0401(2) 0.0444(7) Uani 1 1 d . . . . .
H2A H 0.3566 0.3354 -0.0248 0.067 Uiso 1 1 calc R U . . .
H2B H 0.4302 0.2894 -0.0834 0.067 Uiso 1 1 calc R U . . .
H2C H 0.4244 0.4105 -0.0689 0.067 Uiso 1 1 calc R U . . .
C3 C 0.43490(17) 0.36448(18) 0.22829(17) 0.0271(5) Uani 1 1 d . . . . .
C4 C 0.40319(17) 0.43510(18) 0.28902(16) 0.0268(5) Uani 1 1 d . . . . .
C5 C 0.34358(18) 0.39790(19) 0.34501(17) 0.0304(6) Uani 1 1 d . . . . .
H5 H 0.3208 0.4453 0.3845 0.036 Uiso 1 1 calc R U . . .
C6 C 0.31382(18) 0.29497(19) 0.34820(17) 0.0312(6) Uani 1 1 d . . . . .
C7 C 0.35085(19) 0.22731(19) 0.29304(17) 0.0306(6) Uani 1 1 d . . . . .
H7 H 0.3356 0.1567 0.2954 0.037 Uiso 1 1 calc R U . . .
C8 C 0.41071(18) 0.25980(17) 0.23308(16) 0.0272(5) Uani 1 1 d . . . . .
C9 C 0.43486(18) 0.54805(18) 0.29249(18) 0.0301(6) Uani 1 1 d . . . . .
C10 C 0.3920(2) 0.60051(19) 0.20013(19) 0.0392(7) Uani 1 1 d . . . . .
H10A H 0.4103 0.5623 0.1491 0.059 Uiso 1 1 calc R U . . .
H10B H 0.4168 0.6706 0.2007 0.059 Uiso 1 1 calc R U . . .
H10C H 0.3216 0.6022 0.1915 0.059 Uiso 1 1 calc R U . . .
C11 C 0.54532(19) 0.5556(2) 0.3115(2) 0.0387(7) Uani 1 1 d . . . . .
H11A H 0.5696 0.5207 0.2621 0.058 Uiso 1 1 calc R U . . .
H11B H 0.5723 0.5233 0.3712 0.058 Uiso 1 1 calc R U . . .
H11C H 0.5645 0.6278 0.3135 0.058 Uiso 1 1 calc R U . . .
C12 C 0.4014(2) 0.6077(2) 0.3703(2) 0.0437(7) Uani 1 1 d . . . . .
H12A H 0.4254 0.6781 0.3717 0.066 Uiso 1 1 calc R U . . .
H12B H 0.4266 0.5746 0.4300 0.066 Uiso 1 1 calc R U . . .
H12C H 0.3307 0.6084 0.3587 0.066 Uiso 1 1 calc R U . . .
C13 C 0.2450(2) 0.2641(2) 0.41110(19) 0.0400(7) Uani 1 1 d . . . . .
C14 C 0.1502(3) 0.3220(5) 0.3809(3) 0.1001(17) Uani 1 1 d . . . . .
H14A H 0.1628 0.3958 0.3844 0.150 Uiso 1 1 calc R U . . .
H14B H 0.1063 0.3042 0.4220 0.150 Uiso 1 1 calc R U . . .
H14C H 0.1207 0.3033 0.3170 0.150 Uiso 1 1 calc R U . . .
C15 C 0.2261(4) 0.1498(3) 0.4077(3) 0.120(2) Uani 1 1 d . . . . .
H15A H 0.1957 0.1299 0.3444 0.179 Uiso 1 1 calc R U . . .
H15B H 0.1831 0.1326 0.4499 0.179 Uiso 1 1 calc R U . . .
H15C H 0.2872 0.1130 0.4267 0.179 Uiso 1 1 calc R U . . .
C16 C 0.2875(2) 0.2922(3) 0.5110(2) 0.0527(8) Uani 1 1 d . . . . .
H16A H 0.3499 0.2582 0.5308 0.079 Uiso 1 1 calc R U . . .
H16B H 0.2436 0.2700 0.5507 0.079 Uiso 1 1 calc R U . . .
H16C H 0.2963 0.3665 0.5161 0.079 Uiso 1 1 calc R U . . .
C17 C 0.45018(18) 0.18131(18) 0.18318(16) 0.0280(6) Uani 1 1 d . . . . .
H17 H 0.4369 0.1124 0.1967 0.034 Uiso 1 1 calc R U . . .
C18 C 0.54110(18) 0.10939(17) 0.07987(16) 0.0266(5) Uani 1 1 d . . . . .
C19 C 0.63891(18) 0.09939(18) 0.09444(17) 0.0303(6) Uani 1 1 d . . . . .
H19 H 0.6792 0.1472 0.1327 0.036 Uiso 1 1 calc R U . . .
C20 C 0.47880(17) 0.04108(17) 0.02070(16) 0.0234(5) Uani 1 1 d . . . . .
C21 C 0.37650(18) 0.05020(18) 0.00229(17) 0.0276(5) Uani 1 1 d . . . . .
H21 H 0.3474 0.1050 0.0290 0.033 Uiso 1 1 calc R U . . .
C22 C 0.31987(18) -0.01866(18) -0.05306(17) 0.0301(6) Uani 1 1 d . . . . .
H22 H 0.2517 -0.0120 -0.0638 0.036 Uiso 1 1 calc R U . . .
C23 C -0.0114(3) 0.3948(2) 0.7288(3) 0.0563(9) Uani 1 1 d . . . . .
C24 C 0.0081(3) 0.4198(3) 0.6406(3) 0.0640(10) Uani 1 1 d . . . . .
H24 H -0.0429 0.4292 0.5884 0.077 Uiso 1 1 calc R U . . .
C25 C 0.1000(3) 0.4296(3) 0.6327(3) 0.0693(10) Uani 1 1 d . . . . .
H25 H 0.1125 0.4443 0.5731 0.083 Uiso 1 1 calc R U . . .
C26 C 0.1778(3) 0.4197(3) 0.7053(4) 0.0836(13) Uani 1 1 d . . . . .
H26 H 0.2418 0.4293 0.6967 0.100 Uiso 1 1 calc R U . . .
C27 C 0.1595(3) 0.3959(3) 0.7892(3) 0.0737(11) Uani 1 1 d . . . . .
H27 H 0.2115 0.3873 0.8407 0.088 Uiso 1 1 calc R U . . .
C28 C 0.0630(2) 0.3836(2) 0.8013(2) 0.0479(8) Uani 1 1 d . . . . .
H28 H 0.0510 0.3674 0.8608 0.057 Uiso 1 1 calc R U . . .
C29 C -0.1100(3) 0.3806(3) 0.7406(3) 0.0817(12) Uani 1 1 d . . . . .
H29A H -0.1301 0.3098 0.7254 0.122 Uiso 1 1 calc R U . . .
H29B H -0.1528 0.4274 0.6993 0.122 Uiso 1 1 calc R U . . .
H29C H -0.1137 0.3951 0.8051 0.122 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.7716(17) . ?
Al1 C1 1.952(3) . ?
Al1 C2 1.955(3) . ?
Al1 N1 1.960(2) . ?
O1 C3 1.327(3) . ?
N1 C17 1.302(3) . ?
N1 C18 1.448(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C8 1.416(3) . ?
C3 C4 1.420(3) . ?
C4 C5 1.383(3) . ?
C4 C9 1.541(3) . ?
C5 C6 1.413(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.375(3) . ?
C6 C13 1.529(3) . ?
C7 C8 1.408(3) . ?
C7 H7 0.9500 . ?
C8 C17 1.440(3) . ?
C9 C10 1.534(4) . ?
C9 C11 1.536(4) . ?
C9 C12 1.539(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C16 1.517(4) . ?
C13 C15 1.518(5) . ?
C13 C14 1.527(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 0.9500 . ?
C18 C19 1.364(3) . ?
C18 C20 1.422(3) . ?
C19 C22 1.404(3) 3_655 ?
C19 H19 0.9500 . ?
C20 C21 1.424(3) . ?
C20 C20 1.426(4) 3_655 ?
C21 C22 1.361(3) . ?
C21 H21 0.9500 . ?
C22 C19 1.404(3) 3_655 ?
C22 H22 0.9500 . ?
C23 C28 1.346(5) . ?
C23 C24 1.421(5) . ?
C23 C29 1.455(5) . ?
C24 C25 1.336(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.349(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.423(5) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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 C1 110.63(11) . . ?
O1 Al1 C2 113.37(11) . . ?
C1 Al1 C2 120.22(13) . . ?
O1 Al1 N1 93.66(8) . . ?
C1 Al1 N1 111.08(11) . . ?
C2 Al1 N1 104.38(11) . . ?
C3 O1 Al1 130.42(15) . . ?
C17 N1 C18 119.58(19) . . ?
C17 N1 Al1 121.44(16) . . ?
C18 N1 Al1 118.69(15) . . ?
Al1 C1 H1A 109.5 . . ?
Al1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Al1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Al1 C2 H2A 109.5 . . ?
Al1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Al1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O1 C3 C8 120.7(2) . . ?
O1 C3 C4 120.3(2) . . ?
C8 C3 C4 119.1(2) . . ?
C5 C4 C3 117.2(2) . . ?
C5 C4 C9 121.7(2) . . ?
C3 C4 C9 121.1(2) . . ?
C4 C5 C6 125.2(2) . . ?
C4 C5 H5 117.4 . . ?
C6 C5 H5 117.4 . . ?
C7 C6 C5 116.1(2) . . ?
C7 C6 C13 123.7(2) . . ?
C5 C6 C13 120.2(2) . . ?
C6 C7 C8 121.8(2) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C7 C8 C3 120.4(2) . . ?
C7 C8 C17 116.8(2) . . ?
C3 C8 C17 122.7(2) . . ?
C10 C9 C11 109.7(2) . . ?
C10 C9 C12 107.9(2) . . ?
C11 C9 C12 106.8(2) . . ?
C10 C9 C4 109.8(2) . . ?
C11 C9 C4 110.3(2) . . ?
C12 C9 C4 112.2(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C16 C13 C15 107.6(3) . . ?
C16 C13 C14 108.3(3) . . ?
C15 C13 C14 109.8(4) . . ?
C16 C13 C6 110.4(2) . . ?
C15 C13 C6 111.7(2) . . ?
C14 C13 C6 108.9(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 C8 125.9(2) . . ?
N1 C17 H17 117.1 . . ?
C8 C17 H17 117.1 . . ?
C19 C18 C20 121.3(2) . . ?
C19 C18 N1 117.9(2) . . ?
C20 C18 N1 120.6(2) . . ?
C18 C19 C22 120.2(2) . 3_655 ?
C18 C19 H19 119.9 . . ?
C22 C19 H19 119.9 3_655 . ?
C18 C20 C21 123.0(2) . . ?
C18 C20 C20 118.2(3) . 3_655 ?
C21 C20 C20 118.8(3) . 3_655 ?
C22 C21 C20 120.8(2) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C19 120.7(2) . 3_655 ?
C21 C22 H22 119.6 . . ?
C19 C22 H22 119.6 3_655 . ?
C28 C23 C24 118.9(3) . . ?
C28 C23 C29 120.5(4) . . ?
C24 C23 C29 120.6(4) . . ?
C25 C24 C23 118.4(4) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
C24 C25 C26 124.3(4) . . ?
C24 C25 H25 117.8 . . ?
C26 C25 H25 117.8 . . ?
C27 C26 C25 117.4(4) . . ?
C27 C26 H26 121.3 . . ?
C25 C26 H26 121.3 . . ?
C26 C27 C28 120.6(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C23 C28 C27 120.3(3) . . ?
C23 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C23 C29 H29A 109.5 . . ?
C23 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C23 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_refine_diff_density_max         0.618
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_Al2_7_Me4
_database_code_depnum_ccdc_archive 'CCDC 1491898'
_audit_update_record             
;
2016-07-11 deposited with the CCDC.
2016-08-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H60 Al2 N2 O2, C7 H8'
_chemical_formula_sum            'C51 H68 Al2 N2 O2'
_chemical_formula_weight         795.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   12.6028(6)
_cell_length_b                   12.7588(6)
_cell_length_c                   16.5415(5)
_cell_angle_alpha                109.990(4)
_cell_angle_beta                 107.578(4)
_cell_angle_gamma                90.572(4)
_cell_volume                     2363.75(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12680
_cell_measurement_theta_min      2.9610
_cell_measurement_theta_max      66.4600

_exptl_crystal_description       cube
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_F_000             860
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.848
_shelx_estimated_absorpt_T_min   0.849
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.415
_oxdiff_exptl_absorpt_empirical_full_max 1.536
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            16144
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.709
_diffrn_reflns_theta_max         67.110
_diffrn_reflns_theta_full        67.110
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             16144
_reflns_number_gt                11984
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2014/8 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112-122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
 Refined as a 2-component twin.
;
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5830 19333 14186 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4170 19289 14186 nmt -0.0022 -1.0017 -0.0328 -0.9981 0.0023 0.0330 0.0007
-0.0008 -0.9998
_oxdiff_twin_integration_method  simultaneous
_twin_special_details            
;
Component 2 rotated by 179.9964° 
 around [-0.71 0.71 -0.00] (reciprocal) or [-0.71 0.71 0.02] (direct)
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1276P)²] 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         16144
_refine_ls_number_parameters     532
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1885
_refine_ls_wR_factor_gt          0.1698
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.80870(7) -0.07553(7) 0.08454(6) 0.0208(2) Uani 1 1 d . . . . .
Al2 Al 1.07294(7) 0.19094(8) 0.41635(6) 0.0207(2) Uani 1 1 d . . . . .
O1 O 0.75098(17) 0.05338(18) 0.10894(15) 0.0227(5) Uani 1 1 d . . . . .
O2 O 0.94399(18) 0.24842(18) 0.39645(15) 0.0228(5) Uani 1 1 d . . . . .
N1 N 0.9638(2) -0.0023(2) 0.15529(17) 0.0200(5) Uani 1 1 d . . . . .
N3 N 1.0006(2) 0.0354(2) 0.34462(16) 0.0188(5) Uani 1 1 d . . . . .
C1 C 0.7584(3) -0.1827(3) 0.1309(2) 0.0295(7) Uani 1 1 d . . . . .
H1A H 0.7164 -0.1455 0.1715 0.044 Uiso 1 1 calc R U . . .
H1B H 0.8238 -0.2093 0.1644 0.044 Uiso 1 1 calc R U . . .
H1C H 0.7100 -0.2467 0.0798 0.044 Uiso 1 1 calc R U . . .
C2 C 0.8020(3) -0.1406(3) -0.0431(2) 0.0372(8) Uani 1 1 d . . . . .
H2A H 0.7242 -0.1701 -0.0817 0.056 Uiso 1 1 calc R U . . .
H2B H 0.8488 -0.2019 -0.0507 0.056 Uiso 1 1 calc R U . . .
H2C H 0.8297 -0.0825 -0.0607 0.056 Uiso 1 1 calc R U . . .
C3 C 1.1803(3) 0.2371(3) 0.3668(2) 0.0286(7) Uani 1 1 d . . . . .
H3A H 1.1447 0.2806 0.3296 0.043 Uiso 1 1 calc R U . . .
H3B H 1.2042 0.1703 0.3292 0.043 Uiso 1 1 calc R U . . .
H3C H 1.2458 0.2836 0.4169 0.043 Uiso 1 1 calc R U . . .
C4 C 1.1362(3) 0.2004(3) 0.5430(2) 0.0352(8) Uani 1 1 d . . . . .
H4A H 1.1686 0.2780 0.5821 0.053 Uiso 1 1 calc R U . . .
H4B H 1.1949 0.1508 0.5476 0.053 Uiso 1 1 calc R U . . .
H4C H 1.0768 0.1770 0.5625 0.053 Uiso 1 1 calc R U . . .
C5 C 0.7962(3) 0.1546(3) 0.12237(19) 0.0191(6) Uani 1 1 d . . . . .
C6 C 0.9142(3) 0.1798(3) 0.14765(19) 0.0202(6) Uani 1 1 d . . . . .
C7 C 0.9627(2) 0.2863(3) 0.1594(2) 0.0215(6) Uani 1 1 d . . . . .
H7 H 1.0418 0.3009 0.1757 0.026 Uiso 1 1 calc R U . . .
C8 C 0.8985(3) 0.3693(2) 0.14785(19) 0.0203(6) Uani 1 1 d . . . . .
C9 C 0.7813(3) 0.3434(2) 0.12549(19) 0.0198(6) Uani 1 1 d . . . . .
H9 H 0.7358 0.4009 0.1193 0.024 Uiso 1 1 calc R U . . .
C10 C 0.7284(2) 0.2403(2) 0.11198(19) 0.0183(6) Uani 1 1 d . . . . .
C11 C 0.9463(3) 0.4858(3) 0.1573(2) 0.0254(7) Uani 1 1 d . . . . .
C12 C 1.0728(3) 0.4932(3) 0.1744(3) 0.0404(9) Uani 1 1 d . . . . .
H12A H 1.1106 0.4834 0.2321 0.061 Uiso 1 1 calc R U . . .
H12B H 1.1006 0.5669 0.1775 0.061 Uiso 1 1 calc R U . . .
H12C H 1.0884 0.4341 0.1247 0.061 Uiso 1 1 calc R U . . .
C13 C 0.9243(3) 0.5765(3) 0.2371(2) 0.0333(8) Uani 1 1 d . . . . .
H13A H 0.8433 0.5759 0.2253 0.050 Uiso 1 1 calc R U . . .
H13B H 0.9572 0.6503 0.2441 0.050 Uiso 1 1 calc R U . . .
H13C H 0.9584 0.5615 0.2931 0.050 Uiso 1 1 calc R U . . .
C14 C 0.8895(4) 0.5088(3) 0.0696(3) 0.0397(9) Uani 1 1 d . . . . .
H14A H 0.9036 0.4515 0.0182 0.059 Uiso 1 1 calc R U . . .
H14B H 0.9202 0.5833 0.0762 0.059 Uiso 1 1 calc R U . . .
H14C H 0.8085 0.5064 0.0587 0.059 Uiso 1 1 calc R U . . .
C15 C 0.5997(2) 0.2169(3) 0.0825(2) 0.0209(6) Uani 1 1 d . . . . .
C16 C 0.5560(3) 0.1285(3) -0.0142(2) 0.0277(7) Uani 1 1 d . . . . .
H16A H 0.5920 0.0604 -0.0158 0.041 Uiso 1 1 calc R U . . .
H16B H 0.5735 0.1585 -0.0566 0.041 Uiso 1 1 calc R U . . .
H16C H 0.4745 0.1101 -0.0320 0.041 Uiso 1 1 calc R U . . .
C17 C 0.5441(3) 0.3226(3) 0.0819(2) 0.0295(7) Uani 1 1 d . . . . .
H17A H 0.4627 0.3051 0.0652 0.044 Uiso 1 1 calc R U . . .
H17B H 0.5611 0.3492 0.0377 0.044 Uiso 1 1 calc R U . . .
H17C H 0.5729 0.3812 0.1426 0.044 Uiso 1 1 calc R U . . .
C18 C 0.5641(3) 0.1763(3) 0.1492(2) 0.0267(7) Uani 1 1 d . . . . .
H18A H 0.5861 0.2367 0.2091 0.040 Uiso 1 1 calc R U . . .
H18B H 0.6010 0.1105 0.1542 0.040 Uiso 1 1 calc R U . . .
H18C H 0.4825 0.1560 0.1267 0.040 Uiso 1 1 calc R U . . .
C19 C 0.9904(2) 0.1006(3) 0.16350(19) 0.0197(6) Uani 1 1 d . . . . .
H19 H 1.0681 0.1258 0.1819 0.024 Uiso 1 1 calc R U . . .
C20 C 1.0541(2) -0.0709(2) 0.1668(2) 0.0197(6) Uani 1 1 d . . . . .
C21 C 1.0923(3) -0.1137(3) 0.0947(2) 0.0278(7) Uani 1 1 d . . . . .
H21 H 1.0631 -0.0929 0.0431 0.033 Uiso 1 1 calc R U . . .
C22 C 1.1739(3) -0.1881(3) 0.0951(2) 0.0302(7) Uani 1 1 d . . . . .
H22 H 1.2004 -0.2161 0.0446 0.036 Uiso 1 1 calc R U . . .
C23 C 1.2148(3) -0.2196(3) 0.1682(2) 0.0265(7) Uani 1 1 d . . . . .
H23 H 1.2685 -0.2713 0.1679 0.032 Uiso 1 1 calc R U . . .
C24 C 1.1781(3) -0.1763(3) 0.2448(2) 0.0204(5) Uani 1 1 d . . . . .
C25 C 1.0977(2) -0.0978(2) 0.2470(2) 0.0175(5) Uani 1 1 d . . . . .
C26 C 1.0695(2) -0.0540(3) 0.3287(2) 0.0198(6) Uani 1 1 d . . . . .
C27 C 1.1150(3) -0.0901(3) 0.3997(2) 0.0254(7) Uani 1 1 d . . . . .
H27 H 1.0945 -0.0603 0.4532 0.030 Uiso 1 1 calc R U . . .
C28 C 1.1910(3) -0.1701(3) 0.3952(2) 0.0288(7) Uani 1 1 d . . . . .
H28 H 1.2200 -0.1954 0.4444 0.035 Uiso 1 1 calc R U . . .
C29 C 1.2227(3) -0.2107(3) 0.3199(2) 0.0246(7) Uani 1 1 d . . . . .
H29 H 1.2757 -0.2632 0.3175 0.030 Uiso 1 1 calc R U . . .
C30 C 0.8975(2) 0.0083(2) 0.33738(19) 0.0194(6) Uani 1 1 d . . . . .
H30 H 0.8723 -0.0696 0.3170 0.023 Uiso 1 1 calc R U . . .
C31 C 0.8181(2) 0.0847(3) 0.35713(19) 0.0193(6) Uani 1 1 d . . . . .
C32 C 0.8429(2) 0.2030(3) 0.38536(19) 0.0187(6) Uani 1 1 d . . . . .
C33 C 0.7577(2) 0.2710(2) 0.40109(19) 0.0187(6) Uani 1 1 d . . . . .
C34 C 0.6540(2) 0.2175(3) 0.38787(19) 0.0200(6) Uani 1 1 d . . . . .
H34 H 0.5967 0.2632 0.3976 0.024 Uiso 1 1 calc R U . . .
C35 C 0.6275(2) 0.1009(3) 0.3612(2) 0.0208(6) Uani 1 1 d . . . . .
C36 C 0.7107(3) 0.0359(3) 0.3459(2) 0.0213(6) Uani 1 1 d . . . . .
H36 H 0.6959 -0.0434 0.3273 0.026 Uiso 1 1 calc R U . . .
C37 C 0.7806(3) 0.3996(3) 0.4342(2) 0.0218(6) Uani 1 1 d . . . . .
C38 C 0.6763(3) 0.4555(3) 0.4445(3) 0.0330(8) Uani 1 1 d . . . . .
H38A H 0.6161 0.4288 0.3857 0.050 Uiso 1 1 calc R U . . .
H38B H 0.6941 0.5373 0.4653 0.050 Uiso 1 1 calc R U . . .
H38C H 0.6517 0.4362 0.4891 0.050 Uiso 1 1 calc R U . . .
C39 C 0.8730(3) 0.4432(3) 0.5275(2) 0.0293(7) Uani 1 1 d . . . . .
H39A H 0.8475 0.4233 0.5714 0.044 Uiso 1 1 calc R U . . .
H39B H 0.8891 0.5252 0.5481 0.044 Uiso 1 1 calc R U . . .
H39C H 0.9411 0.4090 0.5224 0.044 Uiso 1 1 calc R U . . .
C40 C 0.8166(3) 0.4348(3) 0.3649(2) 0.0287(7) Uani 1 1 d . . . . .
H40A H 0.8848 0.4021 0.3577 0.043 Uiso 1 1 calc R U . . .
H40B H 0.8315 0.5170 0.3869 0.043 Uiso 1 1 calc R U . . .
H40C H 0.7564 0.4077 0.3061 0.043 Uiso 1 1 calc R U . . .
C41 C 0.5101(3) 0.0523(3) 0.3509(2) 0.0249(7) Uani 1 1 d . . . . .
C42 C 0.5032(3) -0.0736(3) 0.3316(3) 0.0357(8) Uani 1 1 d . . . . .
H42A H 0.5126 -0.1127 0.2724 0.054 Uiso 1 1 calc R U . . .
H42B H 0.4300 -0.1011 0.3310 0.054 Uiso 1 1 calc R U . . .
H42C H 0.5627 -0.0881 0.3792 0.054 Uiso 1 1 calc R U . . .
C43 C 0.4830(3) 0.1100(3) 0.4390(2) 0.0357(8) Uani 1 1 d . . . . .
H43A H 0.5403 0.0996 0.4899 0.054 Uiso 1 1 calc R U . . .
H43B H 0.4093 0.0769 0.4330 0.054 Uiso 1 1 calc R U . . .
H43C H 0.4822 0.1905 0.4502 0.054 Uiso 1 1 calc R U . . .
C44 C 0.4219(3) 0.0717(3) 0.2712(2) 0.0328(8) Uani 1 1 d . . . . .
H44A H 0.4251 0.1524 0.2824 0.049 Uiso 1 1 calc R U . . .
H44B H 0.3470 0.0425 0.2659 0.049 Uiso 1 1 calc R U . . .
H44C H 0.4377 0.0326 0.2146 0.049 Uiso 1 1 calc R U . . .
C45 C 0.4404(6) 0.5602(7) 0.2641(5) 0.085(2) Uani 1 1 d . . . . .
C46 C 0.5432(6) 0.6226(5) 0.2972(4) 0.0741(17) Uani 1 1 d . . . . .
H46 H 0.5846 0.6446 0.3601 0.089 Uiso 1 1 calc R U . . .
C47 C 0.5887(5) 0.6544(4) 0.2418(3) 0.0599(13) Uani 1 1 d . . . . .
H47 H 0.6615 0.6957 0.2663 0.072 Uiso 1 1 calc R U . . .
C48 C 0.5298(4) 0.6270(4) 0.1522(3) 0.0539(11) Uani 1 1 d . . . . .
H48 H 0.5607 0.6497 0.1142 0.065 Uiso 1 1 calc R U . . .
C49 C 0.4234(4) 0.5651(4) 0.1164(3) 0.0514(11) Uani 1 1 d . . . . .
H49 H 0.3812 0.5475 0.0542 0.062 Uiso 1 1 calc R U . . .
C50 C 0.3794(5) 0.5295(5) 0.1705(4) 0.0677(15) Uani 1 1 d . . . . .
H50 H 0.3085 0.4846 0.1452 0.081 Uiso 1 1 calc R U . . .
C51 C 0.3914(7) 0.5216(10) 0.3234(7) 0.167(6) Uani 1 1 d . . . . .
H51A H 0.3251 0.5590 0.3291 0.250 Uiso 1 1 calc R U . . .
H51B H 0.4474 0.5407 0.3838 0.250 Uiso 1 1 calc R U . . .
H51C H 0.3699 0.4400 0.2959 0.250 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.773(2) . ?
Al1 C2 1.962(3) . ?
Al1 C1 1.962(3) . ?
Al1 N1 1.975(3) . ?
Al2 O2 1.776(2) . ?
Al2 C3 1.958(3) . ?
Al2 C4 1.964(3) . ?
Al2 N3 1.970(3) . ?
O1 C5 1.325(4) . ?
O2 C32 1.329(4) . ?
N1 C19 1.301(4) . ?
N1 C20 1.449(4) . ?
N3 C30 1.300(4) . ?
N3 C26 1.441(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C10 1.419(4) . ?
C5 C6 1.419(4) . ?
C6 C7 1.411(4) . ?
C6 C19 1.435(4) . ?
C7 C8 1.369(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.415(4) . ?
C8 C11 1.537(4) . ?
C9 C10 1.384(4) . ?
C9 H9 0.9500 . ?
C10 C15 1.539(4) . ?
C11 C12 1.529(5) . ?
C11 C13 1.530(4) . ?
C11 C14 1.540(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.528(4) . ?
C15 C16 1.535(4) . ?
C15 C18 1.539(4) . ?
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 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 0.9500 . ?
C20 C21 1.364(4) . ?
C20 C25 1.432(4) . ?
C21 C22 1.406(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.361(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.415(4) . ?
C23 H23 0.9500 . ?
C24 C29 1.417(4) . ?
C24 C25 1.432(4) . ?
C25 C26 1.431(4) . ?
C26 C27 1.374(4) . ?
C27 C28 1.406(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.357(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.434(4) . ?
C30 H30 0.9500 . ?
C31 C36 1.417(4) . ?
C31 C32 1.418(4) . ?
C32 C33 1.417(4) . ?
C33 C34 1.389(4) . ?
C33 C37 1.535(4) . ?
C34 C35 1.404(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.373(4) . ?
C35 C41 1.536(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.529(4) . ?
C37 C39 1.537(4) . ?
C37 C40 1.544(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.524(5) . ?
C41 C43 1.534(4) . ?
C41 C44 1.542(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.367(10) . ?
C45 C50 1.415(10) . ?
C45 C51 1.509(8) . ?
C46 C47 1.379(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.358(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.396(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.374(7) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 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 C2 112.18(14) . . ?
O1 Al1 C1 115.07(12) . . ?
C2 Al1 C1 114.39(16) . . ?
O1 Al1 N1 93.38(11) . . ?
C2 Al1 N1 106.68(13) . . ?
C1 Al1 N1 112.99(13) . . ?
O2 Al2 C3 115.44(12) . . ?
O2 Al2 C4 111.99(13) . . ?
C3 Al2 C4 114.92(16) . . ?
O2 Al2 N3 93.40(11) . . ?
C3 Al2 N3 112.21(12) . . ?
C4 Al2 N3 106.55(13) . . ?
C5 O1 Al1 128.92(19) . . ?
C32 O2 Al2 128.54(19) . . ?
C19 N1 C20 117.3(2) . . ?
C19 N1 Al1 118.9(2) . . ?
C20 N1 Al1 119.5(2) . . ?
C30 N3 C26 117.5(2) . . ?
C30 N3 Al2 119.5(2) . . ?
C26 N3 Al2 119.3(2) . . ?
Al1 C1 H1A 109.5 . . ?
Al1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Al1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Al1 C2 H2A 109.5 . . ?
Al1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Al1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Al2 C3 H3A 109.5 . . ?
Al2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Al2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Al2 C4 H4A 109.5 . . ?
Al2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Al2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O1 C5 C10 121.1(3) . . ?
O1 C5 C6 120.5(3) . . ?
C10 C5 C6 118.4(3) . . ?
C7 C6 C5 120.7(3) . . ?
C7 C6 C19 116.5(3) . . ?
C5 C6 C19 122.7(3) . . ?
C8 C7 C6 121.7(3) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C9 116.5(3) . . ?
C7 C8 C11 123.9(3) . . ?
C9 C8 C11 119.5(3) . . ?
C10 C9 C8 124.7(3) . . ?
C10 C9 H9 117.6 . . ?
C8 C9 H9 117.6 . . ?
C9 C10 C5 117.9(3) . . ?
C9 C10 C15 121.5(3) . . ?
C5 C10 C15 120.6(3) . . ?
C12 C11 C13 108.5(3) . . ?
C12 C11 C8 111.1(3) . . ?
C13 C11 C8 109.8(2) . . ?
C12 C11 C14 108.6(3) . . ?
C13 C11 C14 108.8(3) . . ?
C8 C11 C14 109.9(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 C16 108.0(2) . . ?
C17 C15 C10 111.8(3) . . ?
C16 C15 C10 109.2(2) . . ?
C17 C15 C18 106.5(2) . . ?
C16 C15 C18 110.6(3) . . ?
C10 C15 C18 110.6(2) . . ?
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 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 C6 126.7(3) . . ?
N1 C19 H19 116.7 . . ?
C6 C19 H19 116.7 . . ?
C21 C20 C25 121.2(3) . . ?
C21 C20 N1 116.1(3) . . ?
C25 C20 N1 122.7(2) . . ?
C20 C21 C22 121.4(3) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 120.8(3) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C29 119.3(3) . . ?
C23 C24 C25 120.5(3) . . ?
C29 C24 C25 120.2(3) . . ?
C26 C25 C20 126.7(2) . . ?
C26 C25 C24 116.8(3) . . ?
C20 C25 C24 116.4(2) . . ?
C27 C26 C25 120.7(3) . . ?
C27 C26 N3 116.3(3) . . ?
C25 C26 N3 122.8(2) . . ?
C26 C27 C28 121.6(3) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C29 C28 C27 119.4(3) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C24 121.2(3) . . ?
C28 C29 H29 119.4 . . ?
C24 C29 H29 119.4 . . ?
N3 C30 C31 126.3(3) . . ?
N3 C30 H30 116.8 . . ?
C31 C30 H30 116.8 . . ?
C36 C31 C32 120.6(3) . . ?
C36 C31 C30 116.3(3) . . ?
C32 C31 C30 123.0(3) . . ?
O2 C32 C33 121.0(3) . . ?
O2 C32 C31 120.4(2) . . ?
C33 C32 C31 118.6(3) . . ?
C34 C33 C32 117.7(3) . . ?
C34 C33 C37 121.4(3) . . ?
C32 C33 C37 120.9(3) . . ?
C33 C34 C35 125.0(3) . . ?
C33 C34 H34 117.5 . . ?
C35 C34 H34 117.5 . . ?
C36 C35 C34 116.8(3) . . ?
C36 C35 C41 123.4(3) . . ?
C34 C35 C41 119.8(3) . . ?
C35 C36 C31 121.3(3) . . ?
C35 C36 H36 119.3 . . ?
C31 C36 H36 119.3 . . ?
C38 C37 C33 111.9(3) . . ?
C38 C37 C39 108.0(3) . . ?
C33 C37 C39 109.3(2) . . ?
C38 C37 C40 107.1(2) . . ?
C33 C37 C40 110.2(2) . . ?
C39 C37 C40 110.4(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C43 108.4(3) . . ?
C42 C41 C35 111.2(3) . . ?
C43 C41 C35 109.6(3) . . ?
C42 C41 C44 108.3(3) . . ?
C43 C41 C44 109.5(3) . . ?
C35 C41 C44 109.8(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C50 118.2(5) . . ?
C46 C45 C51 122.3(7) . . ?
C50 C45 C51 119.4(8) . . ?
C45 C46 C47 121.8(5) . . ?
C45 C46 H46 119.1 . . ?
C47 C46 H46 119.1 . . ?
C48 C47 C46 120.1(6) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C49 119.6(5) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C50 C49 C48 120.5(5) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 C45 119.6(6) . . ?
C49 C50 H50 120.2 . . ?
C45 C50 H50 120.2 . . ?
C45 C51 H51A 109.5 . . ?
C45 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C45 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 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
C2 Al1 O1 C5 -77.8(3) . . . . ?
C1 Al1 O1 C5 149.1(2) . . . . ?
N1 Al1 O1 C5 31.8(2) . . . . ?
C3 Al2 O2 C32 148.7(2) . . . . ?
C4 Al2 O2 C32 -77.2(3) . . . . ?
N3 Al2 O2 C32 32.1(2) . . . . ?
Al1 O1 C5 C10 159.3(2) . . . . ?
Al1 O1 C5 C6 -20.7(4) . . . . ?
O1 C5 C6 C7 178.1(2) . . . . ?
C10 C5 C6 C7 -2.0(4) . . . . ?
O1 C5 C6 C19 -2.6(4) . . . . ?
C10 C5 C6 C19 177.4(2) . . . . ?
C5 C6 C7 C8 0.7(4) . . . . ?
C19 C6 C7 C8 -178.7(3) . . . . ?
C6 C7 C8 C9 1.3(4) . . . . ?
C6 C7 C8 C11 -178.4(3) . . . . ?
C7 C8 C9 C10 -2.1(4) . . . . ?
C11 C8 C9 C10 177.6(3) . . . . ?
C8 C9 C10 C5 0.9(4) . . . . ?
C8 C9 C10 C15 -176.5(3) . . . . ?
O1 C5 C10 C9 -178.8(2) . . . . ?
C6 C5 C10 C9 1.2(4) . . . . ?
O1 C5 C10 C15 -1.5(4) . . . . ?
C6 C5 C10 C15 178.6(2) . . . . ?
C7 C8 C11 C12 4.0(4) . . . . ?
C9 C8 C11 C12 -175.6(3) . . . . ?
C7 C8 C11 C13 -116.1(3) . . . . ?
C9 C8 C11 C13 64.3(4) . . . . ?
C7 C8 C11 C14 124.2(3) . . . . ?
C9 C8 C11 C14 -55.5(4) . . . . ?
C9 C10 C15 C17 -6.6(4) . . . . ?
C5 C10 C15 C17 176.1(3) . . . . ?
C9 C10 C15 C16 112.8(3) . . . . ?
C5 C10 C15 C16 -64.4(3) . . . . ?
C9 C10 C15 C18 -125.2(3) . . . . ?
C5 C10 C15 C18 57.5(3) . . . . ?
C20 N1 C19 C6 174.6(3) . . . . ?
Al1 N1 C19 C6 17.7(4) . . . . ?
C7 C6 C19 N1 -178.9(3) . . . . ?
C5 C6 C19 N1 1.8(5) . . . . ?
C19 N1 C20 C21 -77.9(4) . . . . ?
Al1 N1 C20 C21 78.8(3) . . . . ?
C19 N1 C20 C25 105.2(3) . . . . ?
Al1 N1 C20 C25 -98.1(3) . . . . ?
C25 C20 C21 C22 1.6(5) . . . . ?
N1 C20 C21 C22 -175.4(3) . . . . ?
C20 C21 C22 C23 1.0(6) . . . . ?
C21 C22 C23 C24 -1.6(5) . . . . ?
C22 C23 C24 C29 -179.8(3) . . . . ?
C22 C23 C24 C25 -0.4(5) . . . . ?
C21 C20 C25 C26 176.4(3) . . . . ?
N1 C20 C25 C26 -6.9(5) . . . . ?
C21 C20 C25 C24 -3.4(5) . . . . ?
N1 C20 C25 C24 173.3(3) . . . . ?
C23 C24 C25 C26 -177.0(3) . . . . ?
C29 C24 C25 C26 2.4(5) . . . . ?
C23 C24 C25 C20 2.8(5) . . . . ?
C29 C24 C25 C20 -177.8(3) . . . . ?
C20 C25 C26 C27 177.7(3) . . . . ?
C24 C25 C26 C27 -2.5(5) . . . . ?
C20 C25 C26 N3 -7.5(5) . . . . ?
C24 C25 C26 N3 172.3(3) . . . . ?
C30 N3 C26 C27 -80.4(4) . . . . ?
Al2 N3 C26 C27 77.9(3) . . . . ?
C30 N3 C26 C25 104.6(3) . . . . ?
Al2 N3 C26 C25 -97.1(3) . . . . ?
C25 C26 C27 C28 0.5(5) . . . . ?
N3 C26 C27 C28 -174.6(3) . . . . ?
C26 C27 C28 C29 1.7(5) . . . . ?
C27 C28 C29 C24 -1.7(5) . . . . ?
C23 C24 C29 C28 179.1(3) . . . . ?
C25 C24 C29 C28 -0.3(5) . . . . ?
C26 N3 C30 C31 174.8(3) . . . . ?
Al2 N3 C30 C31 16.6(4) . . . . ?
N3 C30 C31 C36 -178.8(3) . . . . ?
N3 C30 C31 C32 2.0(5) . . . . ?
Al2 O2 C32 C33 158.0(2) . . . . ?
Al2 O2 C32 C31 -22.1(4) . . . . ?
C36 C31 C32 O2 179.5(3) . . . . ?
C30 C31 C32 O2 -1.3(4) . . . . ?
C36 C31 C32 C33 -0.7(4) . . . . ?
C30 C31 C32 C33 178.5(3) . . . . ?
O2 C32 C33 C34 179.9(2) . . . . ?
C31 C32 C33 C34 0.0(4) . . . . ?
O2 C32 C33 C37 -1.8(4) . . . . ?
C31 C32 C33 C37 178.4(2) . . . . ?
C32 C33 C34 C35 0.9(4) . . . . ?
C37 C33 C34 C35 -177.4(3) . . . . ?
C33 C34 C35 C36 -1.2(4) . . . . ?
C33 C34 C35 C41 178.7(3) . . . . ?
C34 C35 C36 C31 0.4(4) . . . . ?
C41 C35 C36 C31 -179.4(3) . . . . ?
C32 C31 C36 C35 0.4(4) . . . . ?
C30 C31 C36 C35 -178.8(3) . . . . ?
C34 C33 C37 C38 -3.0(4) . . . . ?
C32 C33 C37 C38 178.7(3) . . . . ?
C34 C33 C37 C39 116.5(3) . . . . ?
C32 C33 C37 C39 -61.7(3) . . . . ?
C34 C33 C37 C40 -122.1(3) . . . . ?
C32 C33 C37 C40 59.7(3) . . . . ?
C36 C35 C41 C42 6.0(4) . . . . ?
C34 C35 C41 C42 -173.9(3) . . . . ?
C36 C35 C41 C43 125.8(3) . . . . ?
C34 C35 C41 C43 -54.0(4) . . . . ?
C36 C35 C41 C44 -113.8(3) . . . . ?
C34 C35 C41 C44 66.3(4) . . . . ?
C50 C45 C46 C47 -0.9(8) . . . . ?
C51 C45 C46 C47 178.0(6) . . . . ?
C45 C46 C47 C48 2.1(8) . . . . ?
C46 C47 C48 C49 -0.8(7) . . . . ?
C47 C48 C49 C50 -1.7(7) . . . . ?
C48 C49 C50 C45 2.8(7) . . . . ?
C46 C45 C50 C49 -1.6(7) . . . . ?
C51 C45 C50 C49 179.6(5) . . . . ?

_refine_diff_density_max         0.469
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.082

