# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_Compound_1
_database_code_depnum_ccdc_archive 'CCDC 1447460'
_audit_update_record             
;
2016-01-15 deposited with the CCDC.
2016-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H38 Al N3'
_chemical_formula_weight         335.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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                   17.271(3)
_cell_length_b                   10.5858(18)
_cell_length_c                   12.4650(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.392(4)
_cell_angle_gamma                90.00
_cell_volume                     2149.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2162
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      23.5

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.037
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             744
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9663
_exptl_absorpt_correction_T_max  0.9691
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5842
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         25.04
_reflns_number_total             1901
_reflns_number_gt                1433
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0628P)²+0.7820P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0062(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1901
_refine_ls_number_parameters     108
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1228
_refine_ls_wR_factor_gt          0.1119
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C10 C 0.57246(15) 0.7486(2) 0.18968(19) 0.0729(7) Uani 1 1 d . . .
Al1 Al 0.5000 0.65007(7) 0.2500 0.0464(3) Uani 1 2 d S . .
C7 C 0.5000 0.4286(2) 0.2500 0.0377(5) Uani 1 2 d S . .
N1 N 0.45458(8) 0.50159(13) 0.16376(12) 0.0405(4) Uani 1 1 d . . .
C1 C 0.37343(10) 0.46734(16) 0.08537(14) 0.0420(4) Uani 1 1 d . . .
H1 H 0.3774 0.3837 0.0503 0.050 Uiso 1 1 calc R . .
N2 N 0.5000 0.30002(19) 0.2500 0.0437(5) Uani 1 2 d S . .
C4 C 0.20008(12) 0.5378(2) -0.02634(18) 0.0628(6) Uani 1 1 d . . .
H4A H 0.1977 0.6202 0.0100 0.075 Uiso 1 1 calc R . .
H4B H 0.1449 0.5194 -0.0810 0.075 Uiso 1 1 calc R . .
C2 C 0.31039(12) 0.4577(2) 0.14533(17) 0.0609(6) Uani 1 1 d . . .
H2A H 0.3112 0.5367 0.1883 0.073 Uiso 1 1 calc R . .
H2B H 0.3255 0.3873 0.2006 0.073 Uiso 1 1 calc R . .
C8 C 0.49110(12) 0.23061(18) 0.14539(16) 0.0560(5) Uani 1 1 d . . .
H8A H 0.4884 0.2915 0.0840 0.067 Uiso 1 1 calc R . .
H8B H 0.4388 0.1831 0.1227 0.067 Uiso 1 1 calc R . .
C3 C 0.22408(12) 0.4358(2) 0.06325(19) 0.0666(6) Uani 1 1 d . . .
H3A H 0.2214 0.3525 0.0262 0.080 Uiso 1 1 calc R . .
H3B H 0.1848 0.4352 0.1058 0.080 Uiso 1 1 calc R . .
C6 C 0.34787(11) 0.5657(2) -0.00743(17) 0.0626(6) Uani 1 1 d . . .
H6A H 0.3867 0.5641 -0.0507 0.075 Uiso 1 1 calc R . .
H6B H 0.3512 0.6504 0.0277 0.075 Uiso 1 1 calc R . .
C5 C 0.26140(13) 0.5450(3) -0.08887(19) 0.0767(7) Uani 1 1 d . . .
H5A H 0.2463 0.6153 -0.1444 0.092 Uiso 1 1 calc R . .
H5B H 0.2596 0.4656 -0.1316 0.092 Uiso 1 1 calc R . .
C9 C 0.56108(17) 0.1392(3) 0.1579(2) 0.0937(9) Uani 1 1 d . . .
H9A H 0.6133 0.1852 0.1829 0.140 Uiso 1 1 calc R . .
H9B H 0.5539 0.0988 0.0844 0.140 Uiso 1 1 calc R . .
H9C H 0.5614 0.0746 0.2143 0.140 Uiso 1 1 calc R . .
H10A H 0.6102 0.7987 0.2500 0.140 Uiso 1 1 d R . .
H10B H 0.5392 0.8053 0.1287 0.140 Uiso 1 1 d R . .
H10C H 0.6036 0.6913 0.1569 0.140 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C10 Al1 1.961(2) . ?
C10 H10A 0.9731 . ?
C10 H10B 0.9893 . ?
C10 H10C 0.9852 . ?
Al1 N1 1.9187(15) . ?
Al1 N1 1.9188(15) 2_655 ?
Al1 C10 1.960(2) 2_655 ?
C7 N1 1.3448(18) . ?
C7 N1 1.3448(19) 2_655 ?
C7 N2 1.361(3) . ?
N1 C1 1.463(2) . ?
C1 C6 1.510(2) . ?
C1 C2 1.515(3) . ?
C1 H1 1.0000 . ?
N2 C8 1.460(2) 2_655 ?
N2 C8 1.460(2) . ?
C4 C3 1.509(3) . ?
C4 C5 1.511(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C2 C3 1.520(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C8 C9 1.515(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C6 C5 1.517(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 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
Al1 C10 H10A 110.1 . . ?
Al1 C10 H10B 109.6 . . ?
H10A C10 H10B 109.4 . . ?
Al1 C10 H10C 109.7 . . ?
H10A C10 H10C 109.8 . . ?
H10B C10 H10C 108.3 . . ?
N1 Al1 N1 70.00(8) . 2_655 ?
N1 Al1 C10 117.15(9) . 2_655 ?
N1 Al1 C10 114.53(8) 2_655 2_655 ?
N1 Al1 C10 114.53(8) . . ?
N1 Al1 C10 117.14(9) 2_655 . ?
C10 Al1 C10 115.74(15) 2_655 . ?
N1 C7 N1 109.8(2) . 2_655 ?
N1 C7 N2 125.08(10) . . ?
N1 C7 N2 125.08(10) 2_655 . ?
C7 N1 C1 124.51(14) . . ?
C7 N1 Al1 90.09(11) . . ?
C1 N1 Al1 134.42(11) . . ?
N1 C1 C6 108.19(14) . . ?
N1 C1 C2 111.91(14) . . ?
C6 C1 C2 110.44(15) . . ?
N1 C1 H1 108.7 . . ?
C6 C1 H1 108.7 . . ?
C2 C1 H1 108.7 . . ?
C7 N2 C8 120.22(11) . 2_655 ?
C7 N2 C8 120.22(11) . . ?
C8 N2 C8 119.6(2) 2_655 . ?
C3 C4 C5 110.53(18) . . ?
C3 C4 H4A 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C1 C2 C3 112.52(16) . . ?
C1 C2 H2A 109.1 . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
C3 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
N2 C8 C9 112.70(17) . . ?
N2 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N2 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C4 C3 C2 110.86(17) . . ?
C4 C3 H3A 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C1 C6 C5 112.67(17) . . ?
C1 C6 H6A 109.1 . . ?
C5 C6 H6A 109.1 . . ?
C1 C6 H6B 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C4 C5 C6 111.40(18) . . ?
C4 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.136
_refine_diff_density_rms         0.030
####################################################################### 
# 
# 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_Compound_3
_database_code_depnum_ccdc_archive 'CCDC 1447461'
_audit_update_record             
;
2016-01-15 deposited with the CCDC.
2016-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H76 Al2 N6 O2'
_chemical_formula_weight         703.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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                   27.518(6)
_cell_length_b                   12.706(3)
_cell_length_c                   12.306(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.849(4)
_cell_angle_gamma                90.00
_cell_volume                     4302.1(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    4377
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      26.19

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.31
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1552
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9603
_exptl_absorpt_correction_T_max  0.9683
_exptl_absorpt_process_details   'sadabs; Sheldrick, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11742
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         25.05
_reflns_number_total             3792
_reflns_number_gt                3026
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0569P)²+2.7536P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3792
_refine_ls_number_parameters     221
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1236
_refine_ls_wR_factor_gt          0.1124
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.295280(18) 0.22716(4) 0.94179(4) 0.04026(17) Uani 1 1 d . . .
N1 N 0.34277(5) 0.34014(11) 0.95018(12) 0.0438(4) Uani 1 1 d . . .
N2 N 0.42658(6) 0.30346(14) 1.00144(15) 0.0597(5) Uani 1 1 d U . .
N3 N 0.36248(5) 0.17720(11) 0.99223(13) 0.0465(4) Uani 1 1 d . . .
O1 O 0.26303(4) 0.19080(9) 1.06532(9) 0.0427(3) Uani 1 1 d . . .
C1 C 0.34556(7) 0.45432(13) 0.96688(14) 0.0445(4) Uani 1 1 d . . .
H1 H 0.3789 0.4713 0.9950 0.053 Uiso 1 1 calc R . .
C2 C 0.33785(8) 0.51309(15) 0.86086(16) 0.0554(5) Uani 1 1 d . . .
H2A H 0.3055 0.4953 0.8300 0.066 Uiso 1 1 calc R . .
H2B H 0.3627 0.4906 0.8082 0.066 Uiso 1 1 calc R . .
C3 C 0.34133(9) 0.63201(16) 0.8779(2) 0.0685(6) Uani 1 1 d . . .
H3A H 0.3748 0.6505 0.9018 0.082 Uiso 1 1 calc R . .
H3B H 0.3346 0.6683 0.8081 0.082 Uiso 1 1 calc R . .
C4 C 0.30598(10) 0.66917(17) 0.9613(2) 0.0764(7) Uani 1 1 d . . .
H4A H 0.2724 0.6581 0.9337 0.092 Uiso 1 1 calc R . .
H4B H 0.3106 0.7455 0.9738 0.092 Uiso 1 1 calc R . .
C5 C 0.31293(10) 0.61087(18) 1.0674(2) 0.0761(7) Uani 1 1 d . . .
H5A H 0.2879 0.6338 1.1193 0.091 Uiso 1 1 calc R . .
H5B H 0.3452 0.6283 1.0991 0.091 Uiso 1 1 calc R . .
C6 C 0.30918(8) 0.49197(16) 1.05063(17) 0.0608(5) Uani 1 1 d . . .
H6A H 0.3155 0.4556 1.1206 0.073 Uiso 1 1 calc R . .
H6B H 0.2758 0.4738 1.0258 0.073 Uiso 1 1 calc R . .
C7 C 0.37829(6) 0.27510(14) 0.98180(14) 0.0448(4) Uani 1 1 d . . .
C8 C 0.44517(9) 0.2853(2) 1.1129(2) 0.0813(8) Uani 1 1 d U . .
H8A H 0.4795 0.2624 1.1093 0.098 Uiso 1 1 calc R . .
H8B H 0.4264 0.2273 1.1460 0.098 Uiso 1 1 calc R . .
C9 C 0.44227(15) 0.3797(3) 1.1846(3) 0.1299(13) Uani 1 1 d U . .
H9A H 0.4620 0.4366 1.1543 0.195 Uiso 1 1 calc R . .
H9B H 0.4546 0.3618 1.2574 0.195 Uiso 1 1 calc R . .
H9C H 0.4084 0.4028 1.1891 0.195 Uiso 1 1 calc R . .
C10 C 0.45234(8) 0.3721(2) 0.9288(2) 0.0777(7) Uani 1 1 d . . .
H10A H 0.4550 0.4429 0.9620 0.093 Uiso 1 1 calc R . .
H10B H 0.4335 0.3790 0.8600 0.093 Uiso 1 1 calc R . .
C11 C 0.50281(10) 0.3317(3) 0.9042(3) 0.1239(13) Uani 1 1 d . . .
H11A H 0.5223 0.3296 0.9714 0.186 Uiso 1 1 calc R . .
H11B H 0.5183 0.3787 0.8519 0.186 Uiso 1 1 calc R . .
H11C H 0.5005 0.2608 0.8734 0.186 Uiso 1 1 calc R . .
C12 C 0.39569(7) 0.08774(15) 0.98105(18) 0.0565(5) Uani 1 1 d . . .
H12 H 0.4260 0.1038 1.0237 0.068 Uiso 1 1 calc R . .
C13 C 0.40977(9) 0.06921(19) 0.8638(2) 0.0769(7) Uani 1 1 d . . .
H13A H 0.4268 0.1322 0.8363 0.092 Uiso 1 1 calc R . .
H13B H 0.3800 0.0591 0.8190 0.092 Uiso 1 1 calc R . .
C14 C 0.44276(10) -0.0271(2) 0.8516(3) 0.0950(9) Uani 1 1 d . . .
H14A H 0.4491 -0.0394 0.7736 0.114 Uiso 1 1 calc R . .
H14B H 0.4743 -0.0139 0.8890 0.114 Uiso 1 1 calc R . .
C15 C 0.41915(10) -0.1237(2) 0.8995(3) 0.0987(10) Uani 1 1 d . . .
H15A H 0.3893 -0.1409 0.8572 0.118 Uiso 1 1 calc R . .
H15B H 0.4417 -0.1842 0.8944 0.118 Uiso 1 1 calc R . .
C16 C 0.40645(11) -0.10595(19) 1.0155(3) 0.0934(9) Uani 1 1 d . . .
H16A H 0.4366 -0.0949 1.0588 0.112 Uiso 1 1 calc R . .
H16B H 0.3901 -0.1694 1.0440 0.112 Uiso 1 1 calc R . .
C17 C 0.37311(9) -0.01057(16) 1.0286(2) 0.0701(6) Uani 1 1 d . . .
H17A H 0.3416 -0.0246 0.9917 0.084 Uiso 1 1 calc R . .
H17B H 0.3669 0.0009 1.1068 0.084 Uiso 1 1 calc R . .
C18 C 0.28719(8) 0.14605(17) 0.80587(16) 0.0596(5) Uani 1 1 d . . .
H18A H 0.2930 0.0713 0.8206 0.089 Uiso 1 1 calc R . .
H18B H 0.3105 0.1711 0.7523 0.089 Uiso 1 1 calc R . .
H18C H 0.2540 0.1555 0.7773 0.089 Uiso 1 1 calc R . .
C19 C 0.28081(8) 0.13974(18) 1.16121(16) 0.0595(5) Uani 1 1 d . . .
H19A H 0.2818 0.0635 1.1491 0.089 Uiso 1 1 calc R . .
H19B H 0.2592 0.1553 1.2218 0.089 Uiso 1 1 calc R . .
H19C H 0.3136 0.1653 1.1786 0.089 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.8308(13) . ?
Al1 O1 1.9143(13) 7_557 ?
Al1 N1 1.9429(15) . ?
Al1 C18 1.9744(19) . ?
Al1 N3 2.0431(16) . ?
Al1 C7 2.4080(19) . ?
Al1 Al1 2.9504(11) 7_557 ?
N1 C7 1.334(2) . ?
N1 C1 1.467(2) . ?
N2 C7 1.394(2) . ?
N2 C10 1.442(3) . ?
N2 C8 1.475(3) . ?
N3 C7 1.325(2) . ?
N3 C12 1.466(2) . ?
O1 C19 1.427(2) . ?
O1 Al1 1.9143(13) 7_557 ?
C1 C2 1.515(3) . ?
C1 C6 1.524(3) . ?
C1 H1 1.0000 . ?
C2 C3 1.528(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.501(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.511(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.528(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 C9 1.492(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.515(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C17 1.517(3) . ?
C12 C13 1.517(3) . ?
C12 H12 1.0000 . ?
C13 C14 1.533(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.512(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.492(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.530(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 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 O1 76.06(6) . 7_557 ?
O1 Al1 N1 118.44(6) . . ?
O1 Al1 N1 99.37(6) 7_557 . ?
O1 Al1 C18 121.44(8) . . ?
O1 Al1 C18 99.30(8) 7_557 . ?
N1 Al1 C18 119.87(8) . . ?
O1 Al1 N3 96.72(6) . . ?
O1 Al1 N3 159.61(6) 7_557 . ?
N1 Al1 N3 66.94(6) . . ?
C18 Al1 N3 100.68(8) . . ?
O1 Al1 C7 111.36(6) . . ?
O1 Al1 C7 131.57(6) 7_557 . ?
N1 Al1 C7 33.59(6) . . ?
C18 Al1 C7 113.58(8) . . ?
N3 Al1 C7 33.36(6) . . ?
O1 Al1 Al1 39.03(4) . 7_557 ?
O1 Al1 Al1 37.03(4) 7_557 7_557 ?
N1 Al1 Al1 113.65(5) . 7_557 ?
C18 Al1 Al1 115.37(7) . 7_557 ?
N3 Al1 Al1 132.91(5) . 7_557 ?
C7 Al1 Al1 131.03(5) . 7_557 ?
C7 N1 C1 122.36(15) . . ?
C7 N1 Al1 92.71(11) . . ?
C1 N1 Al1 140.52(12) . . ?
C7 N2 C10 121.64(18) . . ?
C7 N2 C8 115.93(18) . . ?
C10 N2 C8 120.26(19) . . ?
C7 N3 C12 120.86(16) . . ?
C7 N3 Al1 88.62(11) . . ?
C12 N3 Al1 140.80(13) . . ?
C19 O1 Al1 129.57(11) . . ?
C19 O1 Al1 124.21(11) . 7_557 ?
Al1 O1 Al1 103.94(6) . 7_557 ?
N1 C1 C2 111.12(15) . . ?
N1 C1 C6 111.81(15) . . ?
C2 C1 C6 110.03(16) . . ?
N1 C1 H1 107.9 . . ?
C2 C1 H1 107.9 . . ?
C6 C1 H1 107.9 . . ?
C1 C2 C3 111.19(17) . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C4 C3 C2 111.40(19) . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C3 C4 C5 111.21(19) . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
C5 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 C6 111.12(19) . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C1 C6 C5 110.98(18) . . ?
C1 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C1 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N3 C7 N1 111.70(16) . . ?
N3 C7 N2 122.64(17) . . ?
N1 C7 N2 125.66(16) . . ?
N3 C7 Al1 58.02(9) . . ?
N1 C7 Al1 53.70(9) . . ?
N2 C7 Al1 178.17(14) . . ?
N2 C8 C9 113.8(2) . . ?
N2 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
N2 C8 H8B 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C10 C11 112.3(2) . . ?
N2 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
N2 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 C17 110.05(16) . . ?
N3 C12 C13 112.20(18) . . ?
C17 C12 C13 110.56(18) . . ?
N3 C12 H12 108.0 . . ?
C17 C12 H12 108.0 . . ?
C13 C12 H12 108.0 . . ?
C12 C13 C14 112.2(2) . . ?
C12 C13 H13A 109.2 . . ?
C14 C13 H13A 109.2 . . ?
C12 C13 H13B 109.2 . . ?
C14 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 C13 110.5(2) . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C14 111.0(2) . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C17 111.7(2) . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
C17 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C12 C17 C16 111.2(2) . . ?
C12 C17 H17A 109.4 . . ?
C16 C17 H17A 109.4 . . ?
C12 C17 H17B 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
Al1 C18 H18A 109.5 . . ?
Al1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Al1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C19 H19A 109.5 . . ?
O1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
O1 Al1 N1 C7 86.16(12) . . . . ?
O1 Al1 N1 C7 165.30(10) 7_557 . . . ?
C18 Al1 N1 C7 -88.22(13) . . . . ?
N3 Al1 N1 C7 1.08(10) . . . . ?
Al1 Al1 N1 C7 129.50(10) 7_557 . . . ?
O1 Al1 N1 C1 -68.0(2) . . . . ?
O1 Al1 N1 C1 11.13(19) 7_557 . . . ?
C18 Al1 N1 C1 117.61(19) . . . . ?
N3 Al1 N1 C1 -153.1(2) . . . . ?
C7 Al1 N1 C1 -154.2(2) . . . . ?
Al1 Al1 N1 C1 -24.7(2) 7_557 . . . ?
O1 Al1 N3 C7 -119.19(11) . . . . ?
O1 Al1 N3 C7 -51.5(2) 7_557 . . . ?
N1 Al1 N3 C7 -1.09(10) . . . . ?
C18 Al1 N3 C7 116.98(12) . . . . ?
Al1 Al1 N3 C7 -102.60(11) 7_557 . . . ?
O1 Al1 N3 C12 99.4(2) . . . . ?
O1 Al1 N3 C12 167.06(18) 7_557 . . . ?
N1 Al1 N3 C12 -142.5(2) . . . . ?
C18 Al1 N3 C12 -24.5(2) . . . . ?
C7 Al1 N3 C12 -141.5(3) . . . . ?
Al1 Al1 N3 C12 115.9(2) 7_557 . . . ?
O1 Al1 O1 C19 -163.08(18) 7_557 . . . ?
N1 Al1 O1 C19 -69.85(17) . . . . ?
C18 Al1 O1 C19 104.44(17) . . . . ?
N3 Al1 O1 C19 -2.47(16) . . . . ?
C7 Al1 O1 C19 -33.50(17) . . . . ?
Al1 Al1 O1 C19 -163.07(18) 7_557 . . . ?
O1 Al1 O1 Al1 0.0 7_557 . . 7_557 ?
N1 Al1 O1 Al1 93.22(8) . . . 7_557 ?
C18 Al1 O1 Al1 -92.49(10) . . . 7_557 ?
N3 Al1 O1 Al1 160.60(6) . . . 7_557 ?
C7 Al1 O1 Al1 129.57(7) . . . 7_557 ?
C7 N1 C1 C2 125.38(18) . . . . ?
Al1 N1 C1 C2 -85.6(2) . . . . ?
C7 N1 C1 C6 -111.2(2) . . . . ?
Al1 N1 C1 C6 37.7(3) . . . . ?
N1 C1 C2 C3 -179.34(17) . . . . ?
C6 C1 C2 C3 56.3(2) . . . . ?
C1 C2 C3 C4 -56.3(3) . . . . ?
C2 C3 C4 C5 55.5(3) . . . . ?
C3 C4 C5 C6 -55.6(3) . . . . ?
N1 C1 C6 C5 179.58(17) . . . . ?
C2 C1 C6 C5 -56.4(2) . . . . ?
C4 C5 C6 C1 56.3(3) . . . . ?
C12 N3 C7 N1 154.26(17) . . . . ?
Al1 N3 C7 N1 1.57(15) . . . . ?
C12 N3 C7 N2 -25.3(3) . . . . ?
Al1 N3 C7 N2 -177.98(17) . . . . ?
C12 N3 C7 Al1 152.69(19) . . . . ?
C1 N1 C7 N3 159.20(16) . . . . ?
Al1 N1 C7 N3 -1.66(16) . . . . ?
C1 N1 C7 N2 -21.3(3) . . . . ?
Al1 N1 C7 N2 177.88(17) . . . . ?
C1 N1 C7 Al1 160.85(18) . . . . ?
C10 N2 C7 N3 135.3(2) . . . . ?
C8 N2 C7 N3 -61.4(3) . . . . ?
C10 N2 C7 N1 -44.1(3) . . . . ?
C8 N2 C7 N1 119.2(2) . . . . ?
C10 N2 C7 Al1 25(5) . . . . ?
C8 N2 C7 Al1 -172(4) . . . . ?
O1 Al1 C7 N3 68.58(12) . . . . ?
O1 Al1 C7 N3 158.63(11) 7_557 . . . ?
N1 Al1 C7 N3 178.19(17) . . . . ?
C18 Al1 C7 N3 -72.84(13) . . . . ?
Al1 Al1 C7 N3 108.63(11) 7_557 . . . ?
O1 Al1 C7 N1 -109.61(11) . . . . ?
O1 Al1 C7 N1 -19.55(14) 7_557 . . . ?
C18 Al1 C7 N1 108.97(13) . . . . ?
N3 Al1 C7 N1 -178.19(17) . . . . ?
Al1 Al1 C7 N1 -69.56(12) 7_557 . . . ?
O1 Al1 C7 N2 -180(100) . . . . ?
O1 Al1 C7 N2 -90(4) 7_557 . . . ?
N1 Al1 C7 N2 -70(4) . . . . ?
C18 Al1 C7 N2 39(4) . . . . ?
N3 Al1 C7 N2 112(4) . . . . ?
Al1 Al1 C7 N2 -140(4) 7_557 . . . ?
C7 N2 C8 C9 -95.2(3) . . . . ?
C10 N2 C8 C9 68.3(3) . . . . ?
C7 N2 C10 C11 -134.6(3) . . . . ?
C8 N2 C10 C11 62.8(3) . . . . ?
C7 N3 C12 C17 163.20(18) . . . . ?
Al1 N3 C12 C17 -63.3(3) . . . . ?
C7 N3 C12 C13 -73.2(2) . . . . ?
Al1 N3 C12 C13 60.2(3) . . . . ?
N3 C12 C13 C14 -177.58(19) . . . . ?
C17 C12 C13 C14 -54.3(3) . . . . ?
C12 C13 C14 C15 55.2(3) . . . . ?
C13 C14 C15 C16 -56.0(3) . . . . ?
C14 C15 C16 C17 57.0(3) . . . . ?
N3 C12 C17 C16 178.6(2) . . . . ?
C13 C12 C17 C16 54.1(3) . . . . ?
C15 C16 C17 C12 -56.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.032
####################################################################### 
# 
# 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_Compound_4
_database_code_depnum_ccdc_archive 'CCDC 1447462'
_audit_update_record             
;
2016-01-15 deposited with the CCDC.
2016-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H60 Al2 N6 O2'
_chemical_formula_weight         734.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   8.3047(3)
_cell_length_b                   16.8422(6)
_cell_length_c                   15.7434(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.6540(10)
_cell_angle_gamma                90.00
_cell_volume                     2139.79(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    7238
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      28.29

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             792
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9630
_exptl_absorpt_correction_T_max  0.9682
_exptl_absorpt_process_details   'sadabs; Sheldrick, 2000'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16325
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.80
_diffrn_reflns_theta_max         25.05
_reflns_number_total             3783
_reflns_number_gt                3045
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2(Bruker, 2000)'
_computing_cell_refinement       'Bruker SAINT(Bruker, 2000)'
_computing_data_reduction        'Bruker SAINT(Bruker, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'pubCIF (Westrip, 2010)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0707P)²+1.0490P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3783
_refine_ls_number_parameters     241
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1360
_refine_ls_wR_factor_gt          0.1241
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.56332(7) 0.42517(3) 0.47318(4) 0.02587(18) Uani 1 1 d . . .
O1 O 0.40549(18) 0.46389(8) 0.52621(9) 0.0327(4) Uani 1 1 d . . .
N1 N 0.5454(2) 0.40816(9) 0.34912(10) 0.0257(4) Uani 1 1 d . . .
N2 N 0.4425(2) 0.32319(9) 0.42797(10) 0.0282(4) Uani 1 1 d . . .
N3 N 0.4282(2) 0.28700(10) 0.27889(11) 0.0353(4) Uani 1 1 d . . .
C1 C 0.4013(3) 0.49237(12) 0.22823(14) 0.0346(5) Uani 1 1 d . . .
C2 C 0.4088(4) 0.54127(15) 0.15764(16) 0.0500(6) Uani 1 1 d . . .
H2 H 0.3103 0.5653 0.1246 0.060 Uiso 1 1 calc R . .
C3 C 0.5567(4) 0.55523(16) 0.13521(18) 0.0592(8) Uani 1 1 d . . .
H3 H 0.5595 0.5880 0.0865 0.071 Uiso 1 1 calc R . .
C4 C 0.6999(4) 0.52173(15) 0.18327(18) 0.0529(7) Uani 1 1 d . . .
H4 H 0.8018 0.5328 0.1682 0.064 Uiso 1 1 calc R . .
C5 C 0.6990(3) 0.47173(13) 0.25379(15) 0.0379(5) Uani 1 1 d . . .
C6 C 0.5475(3) 0.45653(11) 0.27531(13) 0.0280(4) Uani 1 1 d . . .
C7 C 0.2404(3) 0.47917(15) 0.25329(16) 0.0451(6) Uani 1 1 d . . .
H7A H 0.2005 0.4253 0.2366 0.068 Uiso 1 1 calc R . .
H7B H 0.1585 0.5178 0.2231 0.068 Uiso 1 1 calc R . .
H7C H 0.2567 0.4857 0.3166 0.068 Uiso 1 1 calc R . .
C8 C 0.8557(3) 0.43254(17) 0.30319(19) 0.0555(7) Uani 1 1 d . . .
H8A H 0.8348 0.4050 0.3544 0.083 Uiso 1 1 calc R . .
H8B H 0.9417 0.4729 0.3223 0.083 Uiso 1 1 calc R . .
H8C H 0.8929 0.3941 0.2651 0.083 Uiso 1 1 calc R . .
C9 C 0.4709(2) 0.33697(11) 0.34820(13) 0.0269(4) Uani 1 1 d . . .
C10 C 0.4540(3) 0.24607(12) 0.46563(12) 0.0314(5) Uani 1 1 d . . .
C11 C 0.5887(3) 0.19686(14) 0.46692(15) 0.0424(6) Uani 1 1 d . . .
H11 H 0.6743 0.2140 0.4404 0.051 Uiso 1 1 calc R . .
C12 C 0.5997(4) 0.12265(15) 0.50664(17) 0.0544(7) Uani 1 1 d . . .
H12 H 0.6923 0.0895 0.5067 0.065 Uiso 1 1 calc R . .
C13 C 0.4777(4) 0.09681(15) 0.54581(15) 0.0549(7) Uani 1 1 d . . .
H13 H 0.4855 0.0460 0.5727 0.066 Uiso 1 1 calc R . .
C14 C 0.3446(4) 0.14521(15) 0.54563(16) 0.0528(7) Uani 1 1 d . . .
H14 H 0.2606 0.1279 0.5731 0.063 Uiso 1 1 calc R . .
C15 C 0.3313(3) 0.21939(14) 0.50560(14) 0.0417(6) Uani 1 1 d . . .
H15 H 0.2380 0.2520 0.5056 0.050 Uiso 1 1 calc R . .
C16 C 0.3032(3) 0.22401(13) 0.27525(14) 0.0417(6) Uani 1 1 d . . .
H16A H 0.3249 0.1810 0.2366 0.050 Uiso 1 1 calc R . .
H16B H 0.3161 0.2014 0.3345 0.050 Uiso 1 1 calc R . .
C17 C 0.1331(4) 0.2509(2) 0.2437(4) 0.129(2) Uani 1 1 d . . .
H17A H 0.1022 0.2845 0.2881 0.194 Uiso 1 1 calc R . .
H17B H 0.0591 0.2048 0.2320 0.194 Uiso 1 1 calc R . .
H17C H 0.1235 0.2814 0.1898 0.194 Uiso 1 1 calc R . .
C18 C 0.5109(4) 0.28667(13) 0.20649(15) 0.0466(6) Uani 1 1 d . . .
H18A H 0.5621 0.3393 0.2029 0.056 Uiso 1 1 calc R . .
H18B H 0.4275 0.2777 0.1510 0.056 Uiso 1 1 calc R . .
C19 C 0.6419(4) 0.2237(2) 0.2171(2) 0.0734(9) Uani 1 1 d . . .
H19A H 0.7253 0.2327 0.2717 0.110 Uiso 1 1 calc R . .
H19B H 0.6947 0.2259 0.1677 0.110 Uiso 1 1 calc R . .
H19C H 0.5911 0.1714 0.2189 0.110 Uiso 1 1 calc R . .
C20 C 0.7715(3) 0.38584(15) 0.54858(16) 0.0476(6) Uani 1 1 d . . .
H20A H 0.8463 0.4306 0.5684 0.071 Uiso 1 1 calc R . .
H20B H 0.8240 0.3486 0.5156 0.071 Uiso 1 1 calc R . .
H20C H 0.7480 0.3587 0.5993 0.071 Uiso 1 1 calc R . .
C21 C 0.2640(4) 0.42559(15) 0.5440(2) 0.0583(8) Uani 1 1 d . . .
H21A H 0.2109 0.3926 0.4939 0.088 Uiso 1 1 calc R . .
H21B H 0.1854 0.4657 0.5544 0.088 Uiso 1 1 calc R . .
H21C H 0.2985 0.3921 0.5960 0.088 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.8322(15) . ?
Al1 O1 1.8861(15) 3_666 ?
Al1 N1 1.9445(16) . ?
Al1 C20 1.967(2) . ?
Al1 N2 2.0315(17) . ?
Al1 C9 2.440(2) . ?
Al1 Al1 2.9313(11) 3_666 ?
O1 C21 1.425(3) . ?
O1 Al1 1.8861(14) 3_666 ?
N1 C9 1.348(2) . ?
N1 C6 1.423(2) . ?
N2 C9 1.352(3) . ?
N2 C10 1.422(3) . ?
N3 C9 1.357(2) . ?
N3 C18 1.463(3) . ?
N3 C16 1.476(3) . ?
C1 C2 1.396(3) . ?
C1 C6 1.401(3) . ?
C1 C7 1.496(3) . ?
C2 C3 1.375(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.371(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(3) . ?
C5 C8 1.502(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 C11 1.389(3) . ?
C10 C15 1.393(3) . ?
C11 C12 1.391(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.375(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.373(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.454(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.500(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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 O1 75.95(7) . 3_666 ?
O1 Al1 N1 128.08(7) . . ?
O1 Al1 N1 97.41(7) 3_666 . ?
O1 Al1 C20 117.80(9) . . ?
O1 Al1 C20 103.32(9) 3_666 . ?
N1 Al1 C20 113.86(9) . . ?
O1 Al1 N2 96.50(7) . . ?
O1 Al1 N2 153.55(7) 3_666 . ?
N1 Al1 N2 67.00(7) . . ?
C20 Al1 N2 102.59(9) . . ?
O1 Al1 C9 117.48(7) . . ?
O1 Al1 C9 128.60(7) 3_666 . ?
N1 Al1 C9 33.44(7) . . ?
C20 Al1 C9 110.24(9) . . ?
N2 Al1 C9 33.64(6) . . ?
O1 Al1 Al1 38.62(4) . 3_666 ?
O1 Al1 Al1 37.33(4) 3_666 3_666 ?
N1 Al1 Al1 117.94(6) . 3_666 ?
C20 Al1 Al1 116.09(8) . 3_666 ?
N2 Al1 Al1 130.30(6) . 3_666 ?
C9 Al1 Al1 133.62(6) . 3_666 ?
C21 O1 Al1 129.82(14) . . ?
C21 O1 Al1 124.47(14) . 3_666 ?
Al1 O1 Al1 104.05(7) . 3_666 ?
C9 N1 C6 126.49(16) . . ?
C9 N1 Al1 93.90(12) . . ?
C6 N1 Al1 136.32(13) . . ?
C9 N2 C10 122.35(16) . . ?
C9 N2 Al1 90.00(12) . . ?
C10 N2 Al1 130.34(13) . . ?
C9 N3 C18 123.18(18) . . ?
C9 N3 C16 121.65(17) . . ?
C18 N3 C16 114.97(17) . . ?
C2 C1 C6 118.6(2) . . ?
C2 C1 C7 120.5(2) . . ?
C6 C1 C7 120.84(19) . . ?
C3 C2 C1 121.0(2) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C3 C2 119.9(2) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 121.4(2) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 118.4(2) . . ?
C4 C5 C8 120.7(2) . . ?
C6 C5 C8 120.8(2) . . ?
C1 C6 C5 120.57(19) . . ?
C1 C6 N1 120.20(18) . . ?
C5 C6 N1 119.12(19) . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 N2 108.86(16) . . ?
N1 C9 N3 126.33(18) . . ?
N2 C9 N3 124.80(18) . . ?
N1 C9 Al1 52.66(9) . . ?
N2 C9 Al1 56.36(10) . . ?
N3 C9 Al1 176.91(15) . . ?
C11 C10 C15 118.3(2) . . ?
C11 C10 N2 121.75(19) . . ?
C15 C10 N2 119.9(2) . . ?
C10 C11 C12 120.7(2) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 119.3(2) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 120.8(2) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C10 120.4(2) . . ?
C14 C15 H15 119.8 . . ?
C10 C15 H15 119.8 . . ?
C17 C16 N3 114.0(2) . . ?
C17 C16 H16A 108.7 . . ?
N3 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
N3 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 C19 112.2(2) . . ?
N3 C18 H18A 109.2 . . ?
C19 C18 H18A 109.2 . . ?
N3 C18 H18B 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Al1 C20 H20A 109.5 . . ?
Al1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Al1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.046
####################################################################### 
# 
# 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_Compound_5
_database_code_depnum_ccdc_archive 'CCDC 1447463'
_audit_update_record             
;
2016-01-15 deposited with the CCDC.
2016-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H48 Al N5'
_chemical_formula_weight         529.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   Cc

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   24.964(4)
_cell_length_b                   10.0221(18)
_cell_length_c                   17.071(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 131.848(3)
_cell_angle_gamma                90.00
_cell_volume                     3181.5(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    2443
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      22.2

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.36
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1152
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9601
_exptl_absorpt_correction_T_max  0.9679
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10916
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         28.25
_reflns_number_total             6213
_reflns_number_gt                3987
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0850P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(19)
_refine_ls_number_reflns         6213
_refine_ls_number_parameters     347
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1512
_refine_ls_wR_factor_gt          0.1307
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.01380(4) 0.28060(9) 0.35116(6) 0.0527(2) Uani 1 1 d . . .
N1 N 0.10458(14) 0.2304(3) 0.39956(19) 0.0555(6) Uani 1 1 d . . .
N2 N 0.16795(15) 0.2202(3) 0.3440(2) 0.0595(7) Uani 1 1 d . . .
N3 N 0.04724(13) 0.1365(2) 0.23322(19) 0.0476(5) Uani 1 1 d . . .
N4 N -0.03044(14) 0.2966(2) 0.20522(19) 0.0498(6) Uani 1 1 d . . .
N5 N -0.06515(14) 0.1612(2) 0.06459(18) 0.0529(6) Uani 1 1 d . . .
C1 C 0.17278(19) 0.2676(4) 0.5050(3) 0.0614(8) Uani 1 1 d . . .
H1 H 0.2121 0.2157 0.5175 0.074 Uiso 1 1 calc R . .
C2 C 0.1708(2) 0.2258(5) 0.5887(3) 0.0858(12) Uani 1 1 d . . .
H2A H 0.1310 0.2728 0.5768 0.103 Uiso 1 1 calc R . .
H2B H 0.1615 0.1287 0.5832 0.103 Uiso 1 1 calc R . .
C3 C 0.2414(3) 0.2581(7) 0.6982(3) 0.1067(18) Uani 1 1 d . . .
H3A H 0.2804 0.2034 0.7131 0.128 Uiso 1 1 calc R . .
H3B H 0.2377 0.2351 0.7508 0.128 Uiso 1 1 calc R . .
C4 C 0.2603(3) 0.4064(7) 0.7083(3) 0.1152(19) Uani 1 1 d . . .
H4A H 0.2239 0.4608 0.7005 0.138 Uiso 1 1 calc R . .
H4B H 0.3076 0.4236 0.7790 0.138 Uiso 1 1 calc R . .
C5 C 0.2628(2) 0.4468(6) 0.6261(3) 0.1011(15) Uani 1 1 d . . .
H5A H 0.3026 0.3994 0.6384 0.121 Uiso 1 1 calc R . .
H5B H 0.2721 0.5439 0.6313 0.121 Uiso 1 1 calc R . .
C6 C 0.1915(2) 0.4136(4) 0.5157(3) 0.0738(10) Uani 1 1 d . . .
H6A H 0.1525 0.4679 0.5012 0.089 Uiso 1 1 calc R . .
H6B H 0.1950 0.4373 0.4630 0.089 Uiso 1 1 calc R . .
C7 C 0.11105(16) 0.2021(3) 0.3293(2) 0.0498(7) Uani 1 1 d . . .
C8 C 0.17219(17) 0.2080(3) 0.2671(2) 0.0529(7) Uani 1 1 d . . .
C9 C 0.1287(2) 0.2796(4) 0.1740(3) 0.0698(9) Uani 1 1 d . . .
H9 H 0.0922 0.3359 0.1590 0.084 Uiso 1 1 calc R . .
C10 C 0.1376(3) 0.2703(4) 0.1033(3) 0.0827(12) Uani 1 1 d . . .
H10 H 0.1061 0.3179 0.0388 0.099 Uiso 1 1 calc R . .
C11 C 0.1908(2) 0.1942(5) 0.1234(3) 0.0810(11) Uani 1 1 d . . .
H11 H 0.1966 0.1897 0.0738 0.097 Uiso 1 1 calc R . .
C12 C 0.2359(2) 0.1244(4) 0.2157(3) 0.0700(9) Uani 1 1 d . . .
H12 H 0.2729 0.0703 0.2302 0.084 Uiso 1 1 calc R . .
C13 C 0.22736(18) 0.1328(3) 0.2877(3) 0.0581(7) Uani 1 1 d . . .
H13 H 0.2598 0.0863 0.3525 0.070 Uiso 1 1 calc R . .
C14 C 0.04794(18) -0.0142(3) 0.2302(2) 0.0559(7) Uani 1 1 d . . .
H14 H 0.0002 -0.0396 0.1611 0.067 Uiso 1 1 calc R . .
C15 C 0.0489(4) -0.0737(4) 0.3117(5) 0.122(2) Uani 1 1 d . . .
H15A H 0.0100 -0.0335 0.3057 0.147 Uiso 1 1 calc R . .
H15B H 0.0953 -0.0534 0.3827 0.147 Uiso 1 1 calc R . .
C16 C 0.0383(5) -0.2254(5) 0.2975(6) 0.133(3) Uani 1 1 d . . .
H16A H 0.0417 -0.2632 0.3542 0.159 Uiso 1 1 calc R . .
H16B H -0.0103 -0.2452 0.2295 0.159 Uiso 1 1 calc R . .
C17 C 0.0918(3) -0.2878(4) 0.2999(4) 0.1045(17) Uani 1 1 d . . .
H17A H 0.0819 -0.3847 0.2865 0.125 Uiso 1 1 calc R . .
H17B H 0.1400 -0.2764 0.3706 0.125 Uiso 1 1 calc R . .
C18 C 0.0916(3) -0.2281(4) 0.2186(5) 0.1080(17) Uani 1 1 d . . .
H18A H 0.0456 -0.2495 0.1475 0.130 Uiso 1 1 calc R . .
H18B H 0.1310 -0.2682 0.2258 0.130 Uiso 1 1 calc R . .
C19 C 0.1014(3) -0.0758(4) 0.2306(4) 0.0887(12) Uani 1 1 d . . .
H19A H 0.1504 -0.0542 0.2973 0.106 Uiso 1 1 calc R . .
H19B H 0.0963 -0.0390 0.1720 0.106 Uiso 1 1 calc R . .
C20 C -0.01648(16) 0.2010(3) 0.1669(2) 0.0462(6) Uani 1 1 d . . .
C21 C -0.07689(17) 0.4051(3) 0.1384(2) 0.0541(7) Uani 1 1 d . . .
C22 C -0.0655(2) 0.4746(3) 0.0803(3) 0.0692(9) Uani 1 1 d . . .
H22 H -0.0278 0.4487 0.0827 0.083 Uiso 1 1 calc R . .
C23 C -0.1094(3) 0.5822(4) 0.0185(4) 0.0881(12) Uani 1 1 d . . .
H23 H -0.1019 0.6291 -0.0219 0.106 Uiso 1 1 calc R . .
C24 C -0.1639(3) 0.6214(4) 0.0153(4) 0.0943(14) Uani 1 1 d . . .
H24 H -0.1938 0.6950 -0.0268 0.113 Uiso 1 1 calc R . .
C25 C -0.1743(3) 0.5537(5) 0.0728(4) 0.0986(14) Uani 1 1 d . . .
H25 H -0.2118 0.5802 0.0706 0.118 Uiso 1 1 calc R . .
C26 C -0.1307(2) 0.4456(4) 0.1353(3) 0.0758(10) Uani 1 1 d . . .
H26 H -0.1384 0.4000 0.1758 0.091 Uiso 1 1 calc R . .
C27 C -0.0437(2) 0.1155(3) 0.0079(3) 0.0616(8) Uani 1 1 d . . .
H27A H -0.0607 0.0227 -0.0162 0.074 Uiso 1 1 calc R . .
H27B H 0.0094 0.1149 0.0565 0.074 Uiso 1 1 calc R . .
C28 C -0.0734(3) 0.2019(5) -0.0864(3) 0.0886(13) Uani 1 1 d . . .
H28A H -0.1261 0.2011 -0.1358 0.133 Uiso 1 1 calc R . .
H28B H -0.0573 0.1670 -0.1213 0.133 Uiso 1 1 calc R . .
H28C H -0.0560 0.2936 -0.0630 0.133 Uiso 1 1 calc R . .
C29 C -0.14245(19) 0.1584(4) 0.0080(3) 0.0702(9) Uani 1 1 d . . .
H29A H -0.1690 0.2121 -0.0571 0.084 Uiso 1 1 calc R . .
H29B H -0.1502 0.1995 0.0525 0.084 Uiso 1 1 calc R . .
C30 C -0.1719(3) 0.0189(5) -0.0202(4) 0.1141(19) Uani 1 1 d . . .
H30A H -0.1615 -0.0244 -0.0602 0.171 Uiso 1 1 calc R . .
H30B H -0.2241 0.0219 -0.0630 0.171 Uiso 1 1 calc R . .
H30C H -0.1495 -0.0320 0.0442 0.171 Uiso 1 1 calc R . .
C31 C 0.0087(2) 0.4533(4) 0.3997(3) 0.0761(10) Uani 1 1 d . . .
H31A H 0.0359 0.4488 0.4754 0.114 Uiso 1 1 calc R . .
H31B H -0.0417 0.4747 0.3621 0.114 Uiso 1 1 calc R . .
H31C H 0.0291 0.5227 0.3860 0.114 Uiso 1 1 calc R . .
C32 C -0.0341(3) 0.1457(4) 0.3691(4) 0.0891(12) Uani 1 1 d . . .
H32A H -0.0505 0.0721 0.3198 0.134 Uiso 1 1 calc R . .
H32B H -0.0756 0.1860 0.3551 0.134 Uiso 1 1 calc R . .
H32C H -0.0003 0.1116 0.4413 0.134 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N1 1.890(3) . ?
Al1 N4 1.944(3) . ?
Al1 C31 1.960(4) . ?
Al1 C32 1.960(4) . ?
N1 C7 1.343(4) . ?
N1 C1 1.479(4) . ?
N2 C7 1.280(4) . ?
N2 C8 1.391(4) . ?
N3 C20 1.352(4) . ?
N3 C7 1.474(4) . ?
N3 C14 1.512(4) . ?
N4 C20 1.331(4) . ?
N4 C21 1.436(4) . ?
N5 C20 1.362(4) . ?
N5 C27 1.458(4) . ?
N5 C29 1.473(4) . ?
C1 C6 1.509(5) . ?
C1 C2 1.522(5) . ?
C1 H1 1.0000 . ?
C2 C3 1.520(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.534(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.501(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.535(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 C9 1.385(5) . ?
C8 C13 1.394(5) . ?
C9 C10 1.369(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.361(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.368(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C19 1.467(5) . ?
C14 C15 1.500(5) . ?
C14 H14 1.0000 . ?
C15 C16 1.534(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.451(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.508(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.538(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C21 C26 1.370(5) . ?
C21 C22 1.388(5) . ?
C22 C23 1.391(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.352(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.516(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.502(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
N1 Al1 N4 94.16(11) . . ?
N1 Al1 C31 116.60(14) . . ?
N4 Al1 C31 109.13(15) . . ?
N1 Al1 C32 115.29(18) . . ?
N4 Al1 C32 111.89(17) . . ?
C31 Al1 C32 108.90(19) . . ?
C7 N1 C1 114.4(3) . . ?
C7 N1 Al1 119.3(2) . . ?
C1 N1 Al1 122.4(2) . . ?
C7 N2 C8 125.1(3) . . ?
C20 N3 C7 120.8(2) . . ?
C20 N3 C14 118.9(2) . . ?
C7 N3 C14 117.1(2) . . ?
C20 N4 C21 119.5(2) . . ?
C20 N4 Al1 117.32(19) . . ?
C21 N4 Al1 123.23(18) . . ?
C20 N5 C27 122.4(3) . . ?
C20 N5 C29 120.3(3) . . ?
C27 N5 C29 117.3(3) . . ?
N1 C1 C6 113.8(3) . . ?
N1 C1 C2 110.0(3) . . ?
C6 C1 C2 110.7(3) . . ?
N1 C1 H1 107.3 . . ?
C6 C1 H1 107.3 . . ?
C2 C1 H1 107.3 . . ?
C3 C2 C1 111.0(4) . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C2 C3 C4 111.2(4) . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C5 C4 C3 111.0(4) . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 C6 110.5(4) . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C1 C6 C5 111.8(4) . . ?
C1 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C1 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
N2 C7 N1 125.0(3) . . ?
N2 C7 N3 121.1(3) . . ?
N1 C7 N3 113.8(3) . . ?
C9 C8 N2 122.8(3) . . ?
C9 C8 C13 117.1(3) . . ?
N2 C8 C13 119.6(3) . . ?
C10 C9 C8 120.8(4) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 121.4(4) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 119.4(4) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C13 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C8 121.4(3) . . ?
C12 C13 H13 119.3 . . ?
C8 C13 H13 119.3 . . ?
C19 C14 C15 112.2(4) . . ?
C19 C14 N3 116.8(3) . . ?
C15 C14 N3 111.0(3) . . ?
C19 C14 H14 105.2 . . ?
C15 C14 H14 105.2 . . ?
N3 C14 H14 105.2 . . ?
C14 C15 C16 110.6(4) . . ?
C14 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C17 C16 C15 111.4(5) . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 C18 111.4(4) . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 C19 111.7(4) . . ?
C17 C18 H18A 109.3 . . ?
C19 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C19 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
C14 C19 C18 110.7(3) . . ?
C14 C19 H19A 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
N4 C20 N3 118.7(3) . . ?
N4 C20 N5 122.6(3) . . ?
N3 C20 N5 118.6(2) . . ?
C26 C21 C22 119.1(3) . . ?
C26 C21 N4 120.4(3) . . ?
C22 C21 N4 120.4(3) . . ?
C21 C22 C23 119.8(4) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 119.3(4) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 121.0(4) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C21 C26 C25 120.3(4) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
N5 C27 C28 112.9(3) . . ?
N5 C27 H27A 109.0 . . ?
C28 C27 H27A 109.0 . . ?
N5 C27 H27B 109.0 . . ?
C28 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C29 C30 112.1(3) . . ?
N5 C29 H29A 109.2 . . ?
C30 C29 H29A 109.2 . . ?
N5 C29 H29B 109.2 . . ?
C30 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Al1 C31 H31A 109.5 . . ?
Al1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Al1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Al1 C32 H32A 109.5 . . ?
Al1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Al1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
N4 Al1 N1 C7 -9.3(2) . . . . ?
C31 Al1 N1 C7 -123.1(3) . . . . ?
C32 Al1 N1 C7 107.3(3) . . . . ?
N4 Al1 N1 C1 147.2(2) . . . . ?
C31 Al1 N1 C1 33.4(3) . . . . ?
C32 Al1 N1 C1 -96.2(3) . . . . ?
N1 Al1 N4 C20 43.7(2) . . . . ?
C31 Al1 N4 C20 163.7(2) . . . . ?
C32 Al1 N4 C20 -75.7(3) . . . . ?
N1 Al1 N4 C21 -136.5(2) . . . . ?
C31 Al1 N4 C21 -16.5(3) . . . . ?
C32 Al1 N4 C21 104.1(3) . . . . ?
C7 N1 C1 C6 85.5(3) . . . . ?
Al1 N1 C1 C6 -72.1(3) . . . . ?
C7 N1 C1 C2 -149.6(3) . . . . ?
Al1 N1 C1 C2 52.8(4) . . . . ?
N1 C1 C2 C3 177.8(4) . . . . ?
C6 C1 C2 C3 -55.5(5) . . . . ?
C1 C2 C3 C4 55.6(5) . . . . ?
C2 C3 C4 C5 -56.2(5) . . . . ?
C3 C4 C5 C6 55.8(5) . . . . ?
N1 C1 C6 C5 -179.6(3) . . . . ?
C2 C1 C6 C5 55.9(4) . . . . ?
C4 C5 C6 C1 -56.5(5) . . . . ?
C8 N2 C7 N1 -171.0(3) . . . . ?
C8 N2 C7 N3 14.0(5) . . . . ?
C1 N1 C7 N2 -8.5(4) . . . . ?
Al1 N1 C7 N2 149.8(3) . . . . ?
C1 N1 C7 N3 166.9(2) . . . . ?
Al1 N1 C7 N3 -34.8(3) . . . . ?
C20 N3 C7 N2 -119.7(3) . . . . ?
C14 N3 C7 N2 80.7(3) . . . . ?
C20 N3 C7 N1 64.7(3) . . . . ?
C14 N3 C7 N1 -94.9(3) . . . . ?
C7 N2 C8 C9 56.3(5) . . . . ?
C7 N2 C8 C13 -131.3(3) . . . . ?
N2 C8 C9 C10 176.1(3) . . . . ?
C13 C8 C9 C10 3.5(5) . . . . ?
C8 C9 C10 C11 -2.2(6) . . . . ?
C9 C10 C11 C12 0.7(7) . . . . ?
C10 C11 C12 C13 -0.6(6) . . . . ?
C11 C12 C13 C8 2.0(5) . . . . ?
C9 C8 C13 C12 -3.4(5) . . . . ?
N2 C8 C13 C12 -176.3(3) . . . . ?
C20 N3 C14 C19 134.3(3) . . . . ?
C7 N3 C14 C19 -65.7(4) . . . . ?
C20 N3 C14 C15 -95.2(4) . . . . ?
C7 N3 C14 C15 64.8(4) . . . . ?
C19 C14 C15 C16 -55.6(7) . . . . ?
N3 C14 C15 C16 171.6(5) . . . . ?
C14 C15 C16 C17 56.0(7) . . . . ?
C15 C16 C17 C18 -55.9(7) . . . . ?
C16 C17 C18 C19 54.9(7) . . . . ?
C15 C14 C19 C18 54.5(6) . . . . ?
N3 C14 C19 C18 -175.6(4) . . . . ?
C17 C18 C19 C14 -53.7(6) . . . . ?
C21 N4 C20 N3 150.7(3) . . . . ?
Al1 N4 C20 N3 -29.5(3) . . . . ?
C21 N4 C20 N5 -32.4(4) . . . . ?
Al1 N4 C20 N5 147.3(2) . . . . ?
C7 N3 C20 N4 -26.9(4) . . . . ?
C14 N3 C20 N4 132.3(3) . . . . ?
C7 N3 C20 N5 156.1(2) . . . . ?
C14 N3 C20 N5 -44.7(4) . . . . ?
C27 N5 C20 N4 147.0(3) . . . . ?
C29 N5 C20 N4 -35.3(4) . . . . ?
C27 N5 C20 N3 -36.2(4) . . . . ?
C29 N5 C20 N3 141.5(3) . . . . ?
C20 N4 C21 C26 133.5(3) . . . . ?
Al1 N4 C21 C26 -46.2(4) . . . . ?
C20 N4 C21 C22 -49.9(4) . . . . ?
Al1 N4 C21 C22 130.4(3) . . . . ?
C26 C21 C22 C23 -1.2(5) . . . . ?
N4 C21 C22 C23 -177.9(3) . . . . ?
C21 C22 C23 C24 0.7(6) . . . . ?
C22 C23 C24 C25 -0.2(7) . . . . ?
C23 C24 C25 C26 0.2(7) . . . . ?
C22 C21 C26 C25 1.3(6) . . . . ?
N4 C21 C26 C25 178.0(3) . . . . ?
C24 C25 C26 C21 -0.8(7) . . . . ?
C20 N5 C27 C28 -118.5(4) . . . . ?
C29 N5 C27 C28 63.7(4) . . . . ?
C20 N5 C29 C30 -113.7(4) . . . . ?
C27 N5 C29 C30 64.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        28.25
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.035
####################################################################### 
# 
# 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_Compound_6
_database_code_depnum_ccdc_archive 'CCDC 1447464'
_audit_update_record             
;
2016-01-15 deposited with the CCDC.
2016-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H44 Al N5'
_chemical_formula_weight         573.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   12.464(3)
_cell_length_b                   20.316(4)
_cell_length_c                   13.201(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.897(4)
_cell_angle_gamma                90.00
_cell_volume                     3330.7(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3308
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      22.41

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9728
_exptl_absorpt_correction_T_max  0.9809
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18400
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         25.05
_reflns_number_total             5899
_reflns_number_gt                3981
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0938P)²+0.3806P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5899
_refine_ls_number_parameters     387
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1714
_refine_ls_wR_factor_gt          0.1477
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.69254(6) 0.12271(4) 0.06999(6) 0.0404(2) Uani 1 1 d . . .
N1 N 0.59765(15) 0.14197(10) 0.17585(15) 0.0356(5) Uani 1 1 d . . .
N2 N 0.54487(15) 0.10931(10) 0.33620(15) 0.0397(5) Uani 1 1 d . . .
N3 N 0.68948(14) 0.05812(9) 0.26550(14) 0.0330(5) Uani 1 1 d . . .
N4 N 0.87048(14) 0.04253(10) 0.30923(15) 0.0372(5) Uani 1 1 d . . .
N5 N 0.81249(14) 0.11261(9) 0.16775(14) 0.0338(5) Uani 1 1 d . . .
C1 C 0.53956(19) 0.20357(13) 0.17090(19) 0.0426(6) Uani 1 1 d . . .
C2 C 0.5819(2) 0.25772(13) 0.2257(2) 0.0495(7) Uani 1 1 d . . .
C3 C 0.5268(3) 0.31703(15) 0.2149(3) 0.0695(9) Uani 1 1 d . . .
H3 H 0.5539 0.3544 0.2522 0.083 Uiso 1 1 calc R . .
C4 C 0.4338(3) 0.32296(18) 0.1515(3) 0.0782(11) Uani 1 1 d . . .
H4 H 0.3959 0.3636 0.1467 0.094 Uiso 1 1 calc R . .
C5 C 0.3965(3) 0.27014(19) 0.0957(3) 0.0727(10) Uani 1 1 d . . .
H5 H 0.3336 0.2750 0.0502 0.087 Uiso 1 1 calc R . .
C6 C 0.4473(2) 0.20937(15) 0.1031(2) 0.0545(8) Uani 1 1 d . . .
C7 C 0.4038(2) 0.15251(19) 0.0393(3) 0.0763(10) Uani 1 1 d . . .
H7A H 0.3263 0.1585 0.0224 0.114 Uiso 1 1 calc R . .
H7B H 0.4163 0.1114 0.0774 0.114 Uiso 1 1 calc R . .
H7C H 0.4404 0.1505 -0.0235 0.114 Uiso 1 1 calc R . .
C8 C 0.6860(2) 0.25361(15) 0.2926(2) 0.0641(8) Uani 1 1 d . . .
H8A H 0.6750 0.2273 0.3531 0.096 Uiso 1 1 calc R . .
H8B H 0.7094 0.2980 0.3133 0.096 Uiso 1 1 calc R . .
H8C H 0.7413 0.2328 0.2548 0.096 Uiso 1 1 calc R . .
C9 C 0.60825(17) 0.10561(11) 0.25829(17) 0.0333(5) Uani 1 1 d . . .
C10 C 0.4275(2) 0.12039(15) 0.3172(2) 0.0552(8) Uani 1 1 d . . .
H10A H 0.3893 0.0816 0.3420 0.066 Uiso 1 1 calc R . .
H10B H 0.4092 0.1235 0.2429 0.066 Uiso 1 1 calc R . .
C11 C 0.3864(3) 0.18159(17) 0.3669(3) 0.0808(11) Uani 1 1 d . . .
H11A H 0.4088 0.1808 0.4398 0.121 Uiso 1 1 calc R . .
H11B H 0.3076 0.1828 0.3568 0.121 Uiso 1 1 calc R . .
H11C H 0.4161 0.2208 0.3362 0.121 Uiso 1 1 calc R . .
C12 C 0.5771(2) 0.08384(15) 0.4390(2) 0.0525(7) Uani 1 1 d . . .
H12A H 0.5861 0.0355 0.4346 0.063 Uiso 1 1 calc R . .
H12B H 0.5179 0.0923 0.4827 0.063 Uiso 1 1 calc R . .
C13 C 0.6776(3) 0.1124(2) 0.4889(3) 0.0818(11) Uani 1 1 d . . .
H13A H 0.7379 0.1021 0.4485 0.123 Uiso 1 1 calc R . .
H13B H 0.6916 0.0936 0.5571 0.123 Uiso 1 1 calc R . .
H13C H 0.6699 0.1602 0.4940 0.123 Uiso 1 1 calc R . .
C14 C 0.65615(18) -0.00828(12) 0.28650(18) 0.0363(6) Uani 1 1 d . . .
C15 C 0.5593(2) -0.02977(13) 0.2376(2) 0.0472(7) Uani 1 1 d . . .
H15 H 0.5184 -0.0014 0.1919 0.057 Uiso 1 1 calc R . .
C16 C 0.5226(3) -0.09276(16) 0.2557(2) 0.0650(9) Uani 1 1 d . . .
H16 H 0.4558 -0.1071 0.2231 0.078 Uiso 1 1 calc R . .
C17 C 0.5818(3) -0.13462(15) 0.3204(3) 0.0655(9) Uani 1 1 d . . .
H17 H 0.5565 -0.1778 0.3323 0.079 Uiso 1 1 calc R . .
C18 C 0.6776(3) -0.11335(15) 0.3674(3) 0.0651(9) Uani 1 1 d . . .
H18 H 0.7195 -0.1424 0.4111 0.078 Uiso 1 1 calc R . .
C19 C 0.7143(2) -0.05025(14) 0.3523(2) 0.0505(7) Uani 1 1 d . . .
H19 H 0.7798 -0.0358 0.3873 0.061 Uiso 1 1 calc R . .
C20 C 0.80123(17) 0.07174(11) 0.24766(17) 0.0325(5) Uani 1 1 d . . .
C21 C 0.97864(18) 0.03114(12) 0.28918(18) 0.0371(6) Uani 1 1 d . . .
C22 C 1.05926(19) 0.04799(13) 0.36572(19) 0.0424(6) Uani 1 1 d . . .
C23 C 1.1653(2) 0.03171(15) 0.3521(2) 0.0553(8) Uani 1 1 d . . .
H23 H 1.2206 0.0435 0.4029 0.066 Uiso 1 1 calc R . .
C24 C 1.1919(2) -0.00109(16) 0.2670(2) 0.0634(9) Uani 1 1 d . . .
H24 H 1.2649 -0.0116 0.2588 0.076 Uiso 1 1 calc R . .
C25 C 1.1116(2) -0.01876(16) 0.1933(2) 0.0596(8) Uani 1 1 d . . .
H25 H 1.1303 -0.0419 0.1348 0.071 Uiso 1 1 calc R . .
C26 C 1.00492(19) -0.00365(13) 0.2027(2) 0.0448(6) Uani 1 1 d . . .
C27 C 0.9193(2) -0.02610(15) 0.1228(2) 0.0590(8) Uani 1 1 d . . .
H27A H 0.8928 0.0117 0.0819 0.089 Uiso 1 1 calc R . .
H27B H 0.8595 -0.0458 0.1558 0.089 Uiso 1 1 calc R . .
H27C H 0.9497 -0.0588 0.0788 0.089 Uiso 1 1 calc R . .
C28 C 1.0321(2) 0.08353(16) 0.4600(2) 0.0569(8) Uani 1 1 d . . .
H28A H 1.0718 0.0637 0.5196 0.085 Uiso 1 1 calc R . .
H28B H 0.9546 0.0801 0.4666 0.085 Uiso 1 1 calc R . .
H28C H 1.0522 0.1300 0.4553 0.085 Uiso 1 1 calc R . .
C29 C 0.91225(18) 0.14672(12) 0.16290(19) 0.0379(6) Uani 1 1 d . . .
C30 C 0.9625(2) 0.17824(13) 0.2465(2) 0.0459(6) Uani 1 1 d . . .
H30 H 0.9306 0.1779 0.3093 0.055 Uiso 1 1 calc R . .
C31 C 1.0596(2) 0.21047(15) 0.2390(3) 0.0619(8) Uani 1 1 d . . .
H31 H 1.0949 0.2309 0.2975 0.074 Uiso 1 1 calc R . .
C32 C 1.1050(2) 0.21321(17) 0.1488(3) 0.0753(10) Uani 1 1 d . . .
H32 H 1.1716 0.2352 0.1445 0.090 Uiso 1 1 calc R . .
C33 C 1.0542(3) 0.18421(18) 0.0650(3) 0.0760(10) Uani 1 1 d . . .
H33 H 1.0849 0.1868 0.0017 0.091 Uiso 1 1 calc R . .
C34 C 0.9577(2) 0.15084(15) 0.0715(2) 0.0567(8) Uani 1 1 d . . .
H34 H 0.9229 0.1307 0.0126 0.068 Uiso 1 1 calc R . .
C35 C 0.6533(2) 0.04027(16) -0.0002(2) 0.0574(8) Uani 1 1 d . . .
H35A H 0.6950 0.0356 -0.0595 0.086 Uiso 1 1 calc R . .
H35B H 0.5763 0.0407 -0.0225 0.086 Uiso 1 1 calc R . .
H35C H 0.6690 0.0032 0.0462 0.086 Uiso 1 1 calc R . .
C36 C 0.7007(3) 0.20184(18) -0.0125(2) 0.0724(10) Uani 1 1 d . . .
H36A H 0.7378 0.2367 0.0282 0.109 Uiso 1 1 calc R . .
H36B H 0.6278 0.2165 -0.0357 0.109 Uiso 1 1 calc R . .
H36C H 0.7406 0.1922 -0.0716 0.109 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N5 1.901(2) . ?
Al1 N1 1.946(2) . ?
Al1 C36 1.950(3) . ?
Al1 C35 1.956(3) . ?
N1 C9 1.313(3) . ?
N1 C1 1.445(3) . ?
N2 C9 1.351(3) . ?
N2 C12 1.476(3) . ?
N2 C10 1.480(3) . ?
N3 C9 1.396(3) . ?
N3 C14 1.445(3) . ?
N3 C20 1.459(3) . ?
N4 C20 1.280(3) . ?
N4 C21 1.415(3) . ?
N5 C20 1.359(3) . ?
N5 C29 1.430(3) . ?
C1 C2 1.395(4) . ?
C1 C6 1.401(4) . ?
C2 C3 1.388(4) . ?
C2 C8 1.508(4) . ?
C3 C4 1.377(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.361(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.503(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 C11 1.516(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.483(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.378(3) . ?
C14 C15 1.390(3) . ?
C15 C16 1.387(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.374(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.368(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C21 C26 1.405(4) . ?
C21 C22 1.405(3) . ?
C22 C23 1.389(4) . ?
C22 C28 1.502(4) . ?
C23 C24 1.371(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.506(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.379(4) . ?
C29 C30 1.379(3) . ?
C30 C31 1.387(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.362(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.361(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
N5 Al1 N1 91.44(9) . . ?
N5 Al1 C36 113.14(12) . . ?
N1 Al1 C36 107.42(13) . . ?
N5 Al1 C35 112.31(11) . . ?
N1 Al1 C35 111.69(11) . . ?
C36 Al1 C35 117.66(15) . . ?
C9 N1 C1 122.7(2) . . ?
C9 N1 Al1 117.25(16) . . ?
C1 N1 Al1 118.34(15) . . ?
C9 N2 C12 123.3(2) . . ?
C9 N2 C10 120.8(2) . . ?
C12 N2 C10 113.4(2) . . ?
C9 N3 C14 116.08(18) . . ?
C9 N3 C20 123.69(19) . . ?
C14 N3 C20 120.14(18) . . ?
C20 N4 C21 124.0(2) . . ?
C20 N5 C29 118.59(18) . . ?
C20 N5 Al1 117.74(14) . . ?
C29 N5 Al1 123.64(15) . . ?
C2 C1 C6 121.2(2) . . ?
C2 C1 N1 119.6(2) . . ?
C6 C1 N1 118.9(2) . . ?
C3 C2 C1 118.0(3) . . ?
C3 C2 C8 120.1(3) . . ?
C1 C2 C8 121.9(2) . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 122.0(3) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 117.7(3) . . ?
C5 C6 C7 120.2(3) . . ?
C1 C6 C7 122.1(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 N2 125.1(2) . . ?
N1 C9 N3 117.8(2) . . ?
N2 C9 N3 117.0(2) . . ?
N2 C10 C11 114.7(3) . . ?
N2 C10 H10A 108.6 . . ?
C11 C10 H10A 108.6 . . ?
N2 C10 H10B 108.6 . . ?
C11 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 115.1(2) . . ?
N2 C12 H12A 108.5 . . ?
C13 C12 H12A 108.5 . . ?
N2 C12 H12B 108.5 . . ?
C13 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 119.2(2) . . ?
C19 C14 N3 123.7(2) . . ?
C15 C14 N3 117.2(2) . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 119.2(3) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 121.0(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C14 C19 C18 120.2(3) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
N4 C20 N5 131.9(2) . . ?
N4 C20 N3 114.3(2) . . ?
N5 C20 N3 113.86(18) . . ?
C26 C21 C22 120.3(2) . . ?
C26 C21 N4 121.8(2) . . ?
C22 C21 N4 117.4(2) . . ?
C23 C22 C21 118.6(2) . . ?
C23 C22 C28 120.4(2) . . ?
C21 C22 C28 121.0(2) . . ?
C24 C23 C22 121.4(3) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 119.5(3) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 121.6(3) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C21 118.5(2) . . ?
C25 C26 C27 120.1(2) . . ?
C21 C26 C27 121.4(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 118.6(2) . . ?
C34 C29 N5 119.5(2) . . ?
C30 C29 N5 121.8(2) . . ?
C29 C30 C31 120.1(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 120.7(3) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C33 C32 C31 119.6(3) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 120.4(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C29 C34 C33 120.4(3) . . ?
C29 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
Al1 C35 H35A 109.5 . . ?
Al1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Al1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Al1 C36 H36A 109.5 . . ?
Al1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Al1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.047
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound_7
_database_code_depnum_ccdc_archive 'CCDC 1447465'
_audit_update_record             
;
2016-01-15 deposited with the CCDC.
2016-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H82 Al4 N6 O2'
_chemical_formula_sum            'C40 H82 Al4 N6 O2'
_chemical_formula_weight         787.04

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.1562(4)
_cell_length_b                   16.8733(6)
_cell_length_c                   16.4632(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 129.232(2)
_cell_angle_gamma                90.00
_cell_volume                     2400.51(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9267
_cell_measurement_theta_min      2.8931
_cell_measurement_theta_max      30.4025

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864
_exptl_absorpt_coefficient_mu    0.134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9421
_exptl_absorpt_correction_T_max  0.9508
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28615
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         30.79
_reflns_number_total             7485
_reflns_number_gt                5017
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0668P)²+1.4762P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7485
_refine_ls_number_parameters     251
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0638
_refine_ls_wR_factor_ref         0.1721
_refine_ls_wR_factor_gt          0.1474
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.95888(7) 0.92680(3) 0.96744(4) 0.02748(14) Uani 1 1 d . . .
Al2 Al 1.29754(7) 0.96764(3) 1.20706(5) 0.03058(15) Uani 1 1 d . . .
O1 O 1.13500(16) 0.97724(7) 1.06978(10) 0.0281(3) Uani 1 1 d . . .
N1 N 0.7742(2) 0.83031(11) 0.68777(15) 0.0390(4) Uani 1 1 d . A .
N2 N 0.94240(19) 0.89768(9) 0.84985(12) 0.0286(3) Uani 1 1 d . . .
N3 N 0.67911(19) 0.92301(10) 0.74370(13) 0.0302(3) Uani 1 1 d . . .
C1 C 0.7983(2) 0.88438(11) 0.76008(15) 0.0300(4) Uani 1 1 d . . .
C2 C 0.8490(4) 0.75260(14) 0.7199(2) 0.0564(7) Uani 1 1 d . . .
H2A H 0.9079 0.7470 0.7964 0.085 Uiso 1 1 d R A .
H2B H 0.9236 0.7500 0.7064 0.085 Uiso 1 1 d R . .
C3A C 0.8025(10) 0.7076(4) 0.7746(7) 0.065(2) Uani 0.447(9) 1 d P A 1
H3A1 H 0.6895 0.7033 0.7283 0.098 Uiso 0.447(9) 1 calc PR A 1
H3A2 H 0.8396 0.7357 0.8389 0.098 Uiso 0.447(9) 1 calc PR A 1
H3A3 H 0.8480 0.6544 0.7925 0.098 Uiso 0.447(9) 1 calc PR A 1
C3B C 0.7591(7) 0.6835(4) 0.6883(7) 0.092(3) Uani 0.553(9) 1 d P A 2
H3B1 H 0.6862 0.6893 0.7022 0.138 Uiso 0.553(9) 1 calc PR A 2
H3B2 H 0.8269 0.6380 0.7275 0.138 Uiso 0.553(9) 1 calc PR A 2
H3B3 H 0.7016 0.6750 0.6131 0.138 Uiso 0.553(9) 1 calc PR A 2
C4 C 0.6868(3) 0.85294(18) 0.57794(19) 0.0538(6) Uani 1 1 d . . .
H4A H 0.6279 0.9020 0.5642 0.065 Uiso 1 1 calc R A .
H4B H 0.6115 0.8106 0.5326 0.065 Uiso 1 1 calc R . .
C5 C 0.7902(4) 0.8666(2) 0.5497(3) 0.0704(9) Uani 1 1 d . A .
H5A H 0.8612 0.9105 0.5917 0.106 Uiso 1 1 calc R . .
H5B H 0.7266 0.8798 0.4751 0.106 Uiso 1 1 calc R . .
H5C H 0.8498 0.8185 0.5641 0.106 Uiso 1 1 calc R . .
C6 C 1.0754(2) 0.88765(11) 0.85134(16) 0.0307(4) Uani 1 1 d . . .
H6 H 1.0373 0.8603 0.7850 0.037 Uiso 1 1 calc R . .
C7 C 1.1997(3) 0.83598(14) 0.94260(19) 0.0419(5) Uani 1 1 d . . .
H7A H 1.1545 0.7842 0.9388 0.050 Uiso 1 1 calc R . .
H7B H 1.2393 0.8618 1.0094 0.050 Uiso 1 1 calc R . .
C8 C 1.3330(3) 0.82273(17) 0.9403(2) 0.0544(7) Uani 1 1 d . . .
H8A H 1.4156 0.7919 1.0029 0.065 Uiso 1 1 calc R . .
H8B H 1.2955 0.7916 0.8773 0.065 Uiso 1 1 calc R . .
C9 C 1.3988(3) 0.90067(18) 0.9388(2) 0.0575(7) Uani 1 1 d . . .
H9A H 1.4781 0.8901 0.9307 0.069 Uiso 1 1 calc R . .
H9B H 1.4499 0.9283 1.0065 0.069 Uiso 1 1 calc R . .
C10 C 1.2741(3) 0.95383(17) 0.8501(2) 0.0503(6) Uani 1 1 d . . .
H10A H 1.2317 0.9292 0.7821 0.060 Uiso 1 1 calc R . .
H10B H 1.3201 1.0055 0.8547 0.060 Uiso 1 1 calc R . .
C11 C 1.1433(3) 0.96724(13) 0.85505(19) 0.0391(5) Uani 1 1 d . . .
H11A H 1.1837 0.9954 0.9207 0.047 Uiso 1 1 calc R . .
H11B H 1.0617 1.0005 0.7951 0.047 Uiso 1 1 calc R . .
C12 C 0.5234(2) 0.88469(12) 0.67395(16) 0.0336(4) Uani 1 1 d . . .
H12 H 0.5326 0.8360 0.6437 0.040 Uiso 1 1 calc R . .
C13 C 0.4008(3) 0.93801(13) 0.58257(17) 0.0390(5) Uani 1 1 d . . .
H13A H 0.4329 0.9516 0.5403 0.047 Uiso 1 1 calc R . .
H13B H 0.3927 0.9879 0.6104 0.047 Uiso 1 1 calc R . .
C14 C 0.2426(3) 0.89712(16) 0.51256(19) 0.0475(6) Uani 1 1 d . . .
H14A H 0.1646 0.9341 0.4567 0.057 Uiso 1 1 calc R . .
H14B H 0.2478 0.8503 0.4786 0.057 Uiso 1 1 calc R . .
C15 C 0.1935(3) 0.87107(18) 0.5761(2) 0.0566(7) Uani 1 1 d . . .
H15A H 0.1767 0.9184 0.6033 0.068 Uiso 1 1 calc R . .
H15B H 0.0945 0.8418 0.5301 0.068 Uiso 1 1 calc R . .
C16 C 0.3147(3) 0.81867(17) 0.6669(2) 0.0514(6) Uani 1 1 d . . .
H16A H 0.3227 0.7686 0.6393 0.062 Uiso 1 1 calc R . .
H16B H 0.2822 0.8054 0.7089 0.062 Uiso 1 1 calc R . .
C17 C 0.4730(3) 0.85877(15) 0.73722(18) 0.0421(5) Uani 1 1 d . . .
H17A H 0.5503 0.8215 0.7929 0.051 Uiso 1 1 calc R . .
H17B H 0.4683 0.9056 0.7713 0.051 Uiso 1 1 calc R . .
C18 C 0.8973(3) 0.84178(14) 1.01362(19) 0.0466(6) Uani 1 1 d . . .
H18A H 0.9801 0.8022 1.0519 0.070 Uiso 1 1 calc R . .
H18B H 0.8026 0.8169 0.9525 0.070 Uiso 1 1 calc R . .
H18C H 0.8783 0.8634 1.0598 0.070 Uiso 1 1 calc R . .
C19 C 1.2541(3) 0.90101(14) 1.28399(19) 0.0472(6) Uani 1 1 d . . .
H19A H 1.1659 0.9230 1.2761 0.071 Uiso 1 1 calc R . .
H19B H 1.3452 0.8998 1.3585 0.071 Uiso 1 1 calc R . .
H19C H 1.2294 0.8470 1.2557 0.071 Uiso 1 1 calc R . .
C20 C 1.4712(3) 0.92800(17) 1.2158(2) 0.0532(6) Uani 1 1 d . . .
H20A H 1.4507 0.8731 1.1908 0.080 Uiso 1 1 calc R . .
H20B H 1.5666 0.9301 1.2888 0.080 Uiso 1 1 calc R . .
H20C H 1.4827 0.9610 1.1722 0.080 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.7989(15) . ?
Al1 O1 1.8118(14) 3_777 ?
Al1 N2 1.8901(16) . ?
Al1 C18 1.941(2) . ?
Al1 Al1 2.6170(11) 3_777 ?
Al2 O1 1.7995(15) . ?
Al2 N3 1.9653(17) 3_777 ?
Al2 C20 1.966(3) . ?
Al2 C19 1.970(2) . ?
O1 Al1 1.8117(14) 3_777 ?
N1 C1 1.384(2) . ?
N1 C4 1.462(3) . ?
N1 C2 1.462(3) . ?
N2 C1 1.346(3) . ?
N2 C6 1.478(2) . ?
N3 C1 1.347(3) . ?
N3 C12 1.494(3) . ?
N3 Al2 1.9652(17) 3_777 ?
C2 C3B 1.405(6) . ?
C2 C3A 1.499(7) . ?
C2 H2A 0.9901 . ?
C2 H2B 0.9901 . ?
C3A H2A 1.1921 . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C3B H3B1 0.9800 . ?
C3B H3B2 0.9800 . ?
C3B H3B3 0.9800 . ?
C4 C5 1.508(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.518(3) . ?
C6 C11 1.524(3) . ?
C6 H6 1.0000 . ?
C7 C8 1.528(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.514(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.517(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.529(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.527(3) . ?
C12 C13 1.530(3) . ?
C12 H12 1.0000 . ?
C13 C14 1.532(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.521(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.512(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.527(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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 O1 87.09(7) . 3_777 ?
O1 Al1 N2 115.05(7) . . ?
O1 Al1 N2 103.01(7) 3_777 . ?
O1 Al1 C18 115.48(9) . . ?
O1 Al1 C18 121.40(10) 3_777 . ?
N2 Al1 C18 112.31(9) . . ?
O1 Al1 Al1 43.74(4) . 3_777 ?
O1 Al1 Al1 43.35(5) 3_777 3_777 ?
N2 Al1 Al1 116.54(6) . 3_777 ?
C18 Al1 Al1 131.02(8) . 3_777 ?
O1 Al2 N3 101.48(7) . 3_777 ?
O1 Al2 C20 106.62(9) . . ?
N3 Al2 C20 114.94(10) 3_777 . ?
O1 Al2 C19 113.37(10) . . ?
N3 Al2 C19 107.03(9) 3_777 . ?
C20 Al2 C19 112.98(12) . . ?
Al1 O1 Al2 140.34(8) . . ?
Al1 O1 Al1 92.91(7) . 3_777 ?
Al2 O1 Al1 114.39(7) . 3_777 ?
C1 N1 C4 120.43(19) . . ?
C1 N1 C2 121.6(2) . . ?
C4 N1 C2 117.6(2) . . ?
C1 N2 C6 119.20(16) . . ?
C1 N2 Al1 116.29(13) . . ?
C6 N2 Al1 124.50(13) . . ?
C1 N3 C12 117.76(16) . . ?
C1 N3 Al2 121.02(13) . 3_777 ?
C12 N3 Al2 120.65(13) . 3_777 ?
N2 C1 N3 118.77(17) . . ?
N2 C1 N1 120.12(18) . . ?
N3 C1 N1 121.09(19) . . ?
C3B C2 N1 120.0(4) . . ?
C3B C2 C3A 50.7(4) . . ?
N1 C2 C3A 109.7(3) . . ?
C3B C2 H2A 97.9 . . ?
N1 C2 H2A 108.3 . . ?
C3A C2 H2A 52.5 . . ?
C3B C2 H2B 112.5 . . ?
N1 C2 H2B 109.1 . . ?
C3A C2 H2B 140.6 . . ?
H2A C2 H2B 107.8 . . ?
C2 C3A H2A 41.2 . . ?
C2 C3A H3A1 109.5 . . ?
H2A C3A H3A1 144.5 . . ?
C2 C3A H3A2 109.5 . . ?
H2A C3A H3A2 75.1 . . ?
C2 C3A H3A3 109.5 . . ?
H2A C3A H3A3 101.3 . . ?
C2 C3B H3B1 109.5 . . ?
C2 C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
C2 C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
N1 C4 C5 112.3(2) . . ?
N1 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
N1 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C7 111.17(16) . . ?
N2 C6 C11 111.63(16) . . ?
C7 C6 C11 110.27(18) . . ?
N2 C6 H6 107.9 . . ?
C7 C6 H6 107.9 . . ?
C11 C6 H6 107.9 . . ?
C6 C7 C8 110.71(19) . . ?
C6 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C9 C8 C7 111.3(2) . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C8 C9 C10 111.7(2) . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 C11 111.2(2) . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C6 C11 C10 109.56(19) . . ?
C6 C11 H11A 109.8 . . ?
C10 C11 H11A 109.8 . . ?
C6 C11 H11B 109.8 . . ?
C10 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
N3 C12 C17 110.51(17) . . ?
N3 C12 C13 112.51(17) . . ?
C17 C12 C13 110.72(18) . . ?
N3 C12 H12 107.6 . . ?
C17 C12 H12 107.6 . . ?
C13 C12 H12 107.6 . . ?
C12 C13 C14 111.27(19) . . ?
C12 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C13 110.9(2) . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14B 109.4 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C14 111.3(2) . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C17 111.9(2) . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 C12 110.95(19) . . ?
C16 C17 H17A 109.4 . . ?
C12 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C12 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
Al1 C18 H18A 109.5 . . ?
Al1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Al1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Al2 C19 H19A 109.5 . . ?
Al2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Al2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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 . . ?

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
O1 Al1 O1 Al2 135.16(15) 3_777 . . . ?
N2 Al1 O1 Al2 -121.84(12) . . . . ?
C18 Al1 O1 Al2 11.54(17) . . . . ?
Al1 Al1 O1 Al2 135.16(15) 3_777 . . . ?
O1 Al1 O1 Al1 0.0 3_777 . . 3_777 ?
N2 Al1 O1 Al1 103.00(8) . . . 3_777 ?
C18 Al1 O1 Al1 -123.62(10) . . . 3_777 ?
N3 Al2 O1 Al1 -137.16(12) 3_777 . . . ?
C20 Al2 O1 Al1 102.20(15) . . . . ?
C19 Al2 O1 Al1 -22.75(16) . . . . ?
N3 Al2 O1 Al1 -7.80(9) 3_777 . . 3_777 ?
C20 Al2 O1 Al1 -128.44(11) . . . 3_777 ?
C19 Al2 O1 Al1 106.61(11) . . . 3_777 ?
O1 Al1 N2 C1 -158.89(13) . . . . ?
O1 Al1 N2 C1 -66.00(15) 3_777 . . . ?
C18 Al1 N2 C1 66.28(17) . . . . ?
Al1 Al1 N2 C1 -110.04(14) 3_777 . . . ?
O1 Al1 N2 C6 22.15(17) . . . . ?
O1 Al1 N2 C6 115.05(15) 3_777 . . . ?
C18 Al1 N2 C6 -112.67(16) . . . . ?
Al1 Al1 N2 C6 71.01(16) 3_777 . . . ?
C6 N2 C1 N3 -152.39(17) . . . . ?
Al1 N2 C1 N3 28.6(2) . . . . ?
C6 N2 C1 N1 29.3(3) . . . . ?
Al1 N2 C1 N1 -149.73(15) . . . . ?
C12 N3 C1 N2 -153.18(17) . . . . ?
Al2 N3 C1 N2 35.4(2) 3_777 . . . ?
C12 N3 C1 N1 25.1(3) . . . . ?
Al2 N3 C1 N1 -146.26(15) 3_777 . . . ?
C4 N1 C1 N2 -128.0(2) . . . . ?
C2 N1 C1 N2 44.9(3) . . . . ?
C4 N1 C1 N3 53.7(3) . . . . ?
C2 N1 C1 N3 -133.4(2) . . . . ?
C1 N1 C2 C3B 114.8(5) . . . . ?
C4 N1 C2 C3B -72.2(5) . . . . ?
C1 N1 C2 C3A 59.6(5) . . . . ?
C4 N1 C2 C3A -127.3(4) . . . . ?
C1 N1 C4 C5 104.6(3) . . . . ?
C2 N1 C4 C5 -68.6(3) . . . . ?
C1 N2 C6 C7 -130.02(19) . . . . ?
Al1 N2 C6 C7 48.9(2) . . . . ?
C1 N2 C6 C11 106.4(2) . . . . ?
Al1 N2 C6 C11 -74.7(2) . . . . ?
N2 C6 C7 C8 177.27(19) . . . . ?
C11 C6 C7 C8 -58.4(2) . . . . ?
C6 C7 C8 C9 55.4(3) . . . . ?
C7 C8 C9 C10 -53.8(3) . . . . ?
C8 C9 C10 C11 55.1(3) . . . . ?
N2 C6 C11 C10 -176.78(18) . . . . ?
C7 C6 C11 C10 59.1(2) . . . . ?
C9 C10 C11 C6 -57.4(3) . . . . ?
C1 N3 C12 C17 111.6(2) . . . . ?
Al2 N3 C12 C17 -77.0(2) 3_777 . . . ?
C1 N3 C12 C13 -124.1(2) . . . . ?
Al2 N3 C12 C13 47.3(2) 3_777 . . . ?
N3 C12 C13 C14 180.00(18) . . . . ?
C17 C12 C13 C14 -55.8(2) . . . . ?
C12 C13 C14 C15 55.8(3) . . . . ?
C13 C14 C15 C16 -55.4(3) . . . . ?
C14 C15 C16 C17 55.6(3) . . . . ?
C15 C16 C17 C12 -55.6(3) . . . . ?
N3 C12 C17 C16 -179.36(19) . . . . ?
C13 C12 C17 C16 55.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        30.79
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.060
####################################################################### 
# 
# 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_160512a-2_a
_database_code_depnum_ccdc_archive 'CCDC 1493286'
_audit_update_record             
;
2016-07-14 deposited with the CCDC.
2016-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H32 Al N3'
_chemical_formula_weight         329.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9266(19)
_cell_length_b                   10.066(2)
_cell_length_c                   12.602(2)
_cell_angle_alpha                67.169(5)
_cell_angle_beta                 68.259(5)
_cell_angle_gamma                63.613(5)
_cell_volume                     1009.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    4860
_cell_measurement_theta_min      3.2982
_cell_measurement_theta_max      28.3275

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             360
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9595
_exptl_absorpt_correction_T_max  0.9694
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8176
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.30
_diffrn_reflns_theta_max         25.05
_reflns_number_total             3483
_reflns_number_gt                2523
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0739P)²+1.4195P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.012(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3483
_refine_ls_number_parameters     213
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_ref         0.1991
_refine_ls_wR_factor_gt          0.1744
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.6246(3) 0.6424(3) 0.7349(3) 0.0348(7) Uani 1 1 d . . .
N2 N 0.8608(3) 0.4969(3) 0.7557(2) 0.0343(6) Uani 1 1 d . . .
N3 N 0.7258(3) 0.3898(3) 0.7051(3) 0.0355(7) Uani 1 1 d . . .
Al1 Al 0.75747(12) 0.70389(12) 0.77112(10) 0.0381(3) Uani 1 1 d . . .
C1 C 0.4572(4) 0.6748(4) 0.7630(3) 0.0372(8) Uani 1 1 d . . .
H1 H 0.4419 0.5822 0.7646 0.045 Uiso 1 1 calc R . .
C2 C 0.3840(4) 0.8085(4) 0.6711(3) 0.0494(10) Uani 1 1 d . . .
H2A H 0.4312 0.7845 0.5934 0.059 Uiso 1 1 calc R . .
H2B H 0.4051 0.8992 0.6643 0.059 Uiso 1 1 calc R . .
C3 C 0.2073(5) 0.8482(5) 0.7013(4) 0.0609(12) Uani 1 1 d . . .
H3A H 0.1623 0.9416 0.6413 0.073 Uiso 1 1 calc R . .
H3B H 0.1859 0.7624 0.6988 0.073 Uiso 1 1 calc R . .
C4 C 0.1321(5) 0.8758(5) 0.8225(4) 0.0593(11) Uani 1 1 d . . .
H4A H 0.1426 0.9693 0.8220 0.071 Uiso 1 1 calc R . .
H4B H 0.0202 0.8938 0.8418 0.071 Uiso 1 1 calc R . .
C5 C 0.2029(5) 0.7437(6) 0.9145(4) 0.0686(13) Uani 1 1 d . . .
H5A H 0.1827 0.6526 0.9209 0.082 Uiso 1 1 calc R . .
H5B H 0.1547 0.7680 0.9920 0.082 Uiso 1 1 calc R . .
C6 C 0.3786(5) 0.7056(5) 0.8849(3) 0.0597(11) Uani 1 1 d . . .
H6A H 0.3986 0.7927 0.8863 0.072 Uiso 1 1 calc R . .
H6B H 0.4233 0.6137 0.9459 0.072 Uiso 1 1 calc R . .
C7 C 0.7359(4) 0.5047(4) 0.7296(3) 0.0331(7) Uani 1 1 d . . .
C8 C 1.0168(4) 0.4025(4) 0.7231(3) 0.0325(7) Uani 1 1 d . . .
C9 C 1.0815(4) 0.3453(4) 0.6239(3) 0.0363(8) Uani 1 1 d . . .
H9 H 1.0181 0.3665 0.5741 0.044 Uiso 1 1 calc R . .
C10 C 1.2378(4) 0.2575(4) 0.5973(3) 0.0416(8) Uani 1 1 d . . .
H10 H 1.2803 0.2177 0.5302 0.050 Uiso 1 1 calc R . .
C11 C 1.3323(4) 0.2274(4) 0.6675(4) 0.0489(10) Uani 1 1 d . . .
H11 H 1.4396 0.1686 0.6484 0.059 Uiso 1 1 calc R . .
C12 C 1.2687(4) 0.2839(5) 0.7659(4) 0.0507(10) Uani 1 1 d . . .
H12 H 1.3327 0.2631 0.8150 0.061 Uiso 1 1 calc R . .
C13 C 1.1132(4) 0.3704(4) 0.7935(3) 0.0432(9) Uani 1 1 d . . .
H13 H 1.0714 0.4085 0.8615 0.052 Uiso 1 1 calc R . .
C14 C 0.6333(4) 0.4234(4) 0.6237(3) 0.0405(8) Uani 1 1 d . . .
H14A H 0.5921 0.5362 0.5893 0.049 Uiso 1 1 calc R . .
H14B H 0.5441 0.3886 0.6690 0.049 Uiso 1 1 calc R . .
C15 C 0.7251(5) 0.3464(4) 0.5243(4) 0.0500(10) Uani 1 1 d . . .
H15A H 0.8169 0.3759 0.4817 0.075 Uiso 1 1 calc R . .
H15B H 0.6606 0.3790 0.4695 0.075 Uiso 1 1 calc R . .
H15C H 0.7575 0.2344 0.5573 0.075 Uiso 1 1 calc R . .
C16 C 0.8023(4) 0.2278(4) 0.7626(3) 0.0404(8) Uani 1 1 d . . .
H16A H 0.8636 0.2219 0.8119 0.049 Uiso 1 1 calc R . .
H16B H 0.8748 0.1740 0.7010 0.049 Uiso 1 1 calc R . .
C17 C 0.6880(5) 0.1470(4) 0.8396(4) 0.0568(11) Uani 1 1 d . . .
H17A H 0.6113 0.2042 0.8970 0.085 Uiso 1 1 calc R . .
H17B H 0.7432 0.0424 0.8819 0.085 Uiso 1 1 calc R . .
H17C H 0.6355 0.1419 0.7897 0.085 Uiso 1 1 calc R . .
C18 C 0.8337(5) 0.8586(4) 0.6400(4) 0.0529(10) Uani 1 1 d . . .
H18A H 0.9001 0.8844 0.6643 0.079 Uiso 1 1 calc R . .
H18B H 0.7456 0.9514 0.6191 0.079 Uiso 1 1 calc R . .
H18C H 0.8933 0.8171 0.5710 0.079 Uiso 1 1 calc R . .
C19 C 0.7102(5) 0.7204(5) 0.9315(4) 0.0550(10) Uani 1 1 d . . .
H19A H 0.6661 0.6423 0.9886 0.083 Uiso 1 1 calc R . .
H19B H 0.6352 0.8231 0.9370 0.083 Uiso 1 1 calc R . .
H19C H 0.8054 0.7041 0.9492 0.083 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C7 1.342(4) . ?
N1 C1 1.471(4) . ?
N1 Al1 1.930(3) . ?
N2 C7 1.360(4) . ?
N2 C8 1.412(4) . ?
N2 Al1 1.922(3) . ?
N3 C7 1.359(4) . ?
N3 C16 1.466(4) . ?
N3 C14 1.471(4) . ?
Al1 C19 1.955(4) . ?
Al1 C18 1.963(4) . ?
C1 C2 1.491(5) . ?
C1 C6 1.527(5) . ?
C1 H1 1.0000 . ?
C2 C3 1.544(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.506(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.477(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.537(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 C13 1.393(5) . ?
C8 C9 1.395(4) . ?
C9 C10 1.388(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.382(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.509(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.510(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
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 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 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
C7 N1 C1 125.3(3) . . ?
C7 N1 Al1 91.01(19) . . ?
C1 N1 Al1 136.5(2) . . ?
C7 N2 C8 127.6(3) . . ?
C7 N2 Al1 90.79(19) . . ?
C8 N2 Al1 135.0(2) . . ?
C7 N3 C16 121.0(3) . . ?
C7 N3 C14 121.3(3) . . ?
C16 N3 C14 117.7(3) . . ?
N2 Al1 N1 69.48(11) . . ?
N2 Al1 C19 114.42(16) . . ?
N1 Al1 C19 118.47(16) . . ?
N2 Al1 C18 115.10(15) . . ?
N1 Al1 C18 113.77(15) . . ?
C19 Al1 C18 116.94(17) . . ?
N1 C1 C2 111.2(3) . . ?
N1 C1 C6 110.5(3) . . ?
C2 C1 C6 109.9(3) . . ?
N1 C1 H1 108.4 . . ?
C2 C1 H1 108.4 . . ?
C6 C1 H1 108.4 . . ?
C1 C2 C3 112.0(3) . . ?
C1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 C2 111.0(4) . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C5 C4 C3 111.6(4) . . ?
C5 C4 H4A 109.3 . . ?
C3 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C4 C5 C6 111.3(4) . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C1 C6 C5 111.3(3) . . ?
C1 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C1 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N1 C7 N2 108.7(3) . . ?
N1 C7 N3 126.2(3) . . ?
N2 C7 N3 125.1(3) . . ?
C13 C8 C9 118.3(3) . . ?
C13 C8 N2 116.8(3) . . ?
C9 C8 N2 124.9(3) . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 119.1(3) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C13 C12 C11 120.7(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C8 120.9(3) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
N3 C14 C15 112.9(3) . . ?
N3 C14 H14A 109.0 . . ?
C15 C14 H14A 109.0 . . ?
N3 C14 H14B 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 112.3(3) . . ?
N3 C16 H16A 109.1 . . ?
C17 C16 H16A 109.1 . . ?
N3 C16 H16B 109.1 . . ?
C17 C16 H16B 109.1 . . ?
H16A C16 H16B 107.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Al1 C18 H18A 109.5 . . ?
Al1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Al1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Al1 C19 H19A 109.5 . . ?
Al1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Al1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.058
####################################################################### 
# 
# 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_s986b
_database_code_depnum_ccdc_archive 'CCDC 1493287'
_audit_update_record             
;
2016-07-14 deposited with the CCDC.
2016-10-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H55 Al N6'
_chemical_formula_weight         586.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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                   25.555(3)
_cell_length_b                   6.4995(9)
_cell_length_c                   23.831(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.629(2)
_cell_angle_gamma                90.00
_cell_volume                     3405.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2085
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      25.11

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1280
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9009
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         25.05
_reflns_number_total             3006
_reflns_number_gt                2351
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0322P)²+2.4130P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3006
_refine_ls_number_parameters     194
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1047
_refine_ls_wR_factor_gt          0.0966
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.0000 0.79708(12) 0.2500 0.0281(2) Uani 1 2 d S . .
N1 N 0.01074(6) 0.6518(2) 0.32678(7) 0.0301(4) Uani 1 1 d . . .
N2 N 0.08848(6) 0.7258(2) 0.31529(7) 0.0309(4) Uani 1 1 d . . .
N3 N 0.10888(6) 0.5384(2) 0.41144(7) 0.0344(4) Uani 1 1 d . . .
C1 C -0.01661(8) 0.6578(3) 0.36804(8) 0.0318(4) Uani 1 1 d . . .
H1 H 0.0155 0.6273 0.4129 0.038 Uiso 1 1 calc R . .
C2 C -0.06663(9) 0.4990(3) 0.34820(9) 0.0389(5) Uani 1 1 d . . .
H2A H -0.0499 0.3624 0.3519 0.047 Uiso 1 1 calc R . .
H2B H -0.0978 0.5208 0.3030 0.047 Uiso 1 1 calc R . .
C3 C -0.09519(9) 0.5119(3) 0.39069(10) 0.0464(5) Uani 1 1 d . . .
H3A H -0.1281 0.4132 0.3754 0.056 Uiso 1 1 calc R . .
H3B H -0.0650 0.4771 0.4353 0.056 Uiso 1 1 calc R . .
C4 C -0.11939(9) 0.7260(4) 0.38862(11) 0.0506(6) Uani 1 1 d . . .
H4A H -0.1521 0.7560 0.3447 0.061 Uiso 1 1 calc R . .
H4B H -0.1358 0.7324 0.4174 0.061 Uiso 1 1 calc R . .
C5 C -0.06986(10) 0.8847(4) 0.40930(11) 0.0526(6) Uani 1 1 d . . .
H5A H -0.0391 0.8628 0.4547 0.063 Uiso 1 1 calc R . .
H5B H -0.0869 1.0209 0.4054 0.063 Uiso 1 1 calc R . .
C6 C -0.04056(9) 0.8723(3) 0.36744(10) 0.0406(5) Uani 1 1 d . . .
H6A H -0.0703 0.9100 0.3229 0.049 Uiso 1 1 calc R . .
H6B H -0.0073 0.9700 0.3836 0.049 Uiso 1 1 calc R . .
C7 C 0.14353(8) 0.6851(3) 0.31726(8) 0.0318(4) Uani 1 1 d . . .
C8 C 0.16885(9) 0.4899(3) 0.32644(9) 0.0413(5) Uani 1 1 d . . .
H8 H 0.1499 0.3784 0.3332 0.050 Uiso 1 1 calc R . .
C9 C 0.22200(9) 0.4605(4) 0.32560(10) 0.0519(6) Uani 1 1 d . . .
H9 H 0.2388 0.3295 0.3324 0.062 Uiso 1 1 calc R . .
C10 C 0.25027(9) 0.6227(4) 0.31487(10) 0.0519(6) Uani 1 1 d . . .
H10 H 0.2860 0.6016 0.3143 0.062 Uiso 1 1 calc R . .
C11 C 0.22551(9) 0.8159(4) 0.30504(9) 0.0466(5) Uani 1 1 d . . .
H11 H 0.2444 0.9260 0.2975 0.056 Uiso 1 1 calc R . .
C12 C 0.17250(8) 0.8477(3) 0.30633(8) 0.0376(5) Uani 1 1 d . . .
H12 H 0.1562 0.9793 0.2998 0.045 Uiso 1 1 calc R . .
C13 C 0.07094(8) 0.6327(3) 0.35307(8) 0.0292(4) Uani 1 1 d . . .
C14 C 0.17007(8) 0.6165(3) 0.45511(9) 0.0400(5) Uani 1 1 d . . .
H14A H 0.1754 0.7448 0.4379 0.048 Uiso 1 1 calc R . .
H14B H 0.1995 0.5187 0.4568 0.048 Uiso 1 1 calc R . .
C15 C 0.18211(10) 0.6524(4) 0.52349(9) 0.0590(7) Uani 1 1 d . . .
H15A H 0.1498 0.7334 0.5215 0.088 Uiso 1 1 calc R . .
H15B H 0.2200 0.7240 0.5486 0.088 Uiso 1 1 calc R . .
H15C H 0.1842 0.5224 0.5437 0.088 Uiso 1 1 calc R . .
C16 C 0.08982(9) 0.3516(3) 0.42989(10) 0.0425(5) Uani 1 1 d . . .
H16A H 0.0492 0.3155 0.3953 0.051 Uiso 1 1 calc R . .
H16B H 0.0879 0.3791 0.4688 0.051 Uiso 1 1 calc R . .
C17 C 0.13151(11) 0.1701(4) 0.44284(13) 0.0654(7) Uani 1 1 d . . .
H17A H 0.1337 0.1415 0.4046 0.098 Uiso 1 1 calc R . .
H17B H 0.1159 0.0518 0.4536 0.098 Uiso 1 1 calc R . .
H17C H 0.1714 0.2017 0.4785 0.098 Uiso 1 1 calc R . .
C18 C 0.0000 1.0976(4) 0.2500 0.0426(7) Uani 1 2 d S . .
H18A H -0.0307 1.1469 0.2585 0.064 Uiso 0.50 1 calc PR . .
H18B H -0.0084 1.1469 0.2082 0.064 Uiso 0.50 1 calc PR . .
H18C H 0.0391 1.1469 0.2832 0.064 Uiso 0.50 1 calc PR . .


_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 N1 1.9502(14) . ?
Al1 N1 1.9503(14) 2 ?
Al1 C18 1.953(3) . ?
Al1 N2 2.0404(14) . ?
Al1 N2 2.0404(14) 2 ?
Al1 C13 2.4339(17) 2 ?
Al1 C13 2.4339(17) . ?
N1 C13 1.339(2) . ?
N1 C1 1.469(2) . ?
N2 C13 1.337(2) . ?
N2 C7 1.409(2) . ?
N3 C13 1.370(2) . ?
N3 C16 1.457(2) . ?
N3 C14 1.458(2) . ?
C1 C2 1.519(2) . ?
C1 C6 1.519(3) . ?
C2 C3 1.522(2) . ?
C3 C4 1.513(3) . ?
C4 C5 1.508(3) . ?
C5 C6 1.524(3) . ?
C7 C12 1.389(3) . ?
C7 C8 1.390(3) . ?
C8 C9 1.382(3) . ?
C9 C10 1.373(3) . ?
C10 C11 1.372(3) . ?
C11 C12 1.386(3) . ?
C14 C15 1.514(3) . ?
C16 C17 1.512(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 N1 122.09(10) . 2 ?
N1 Al1 C18 118.96(5) . . ?
N1 Al1 C18 118.96(5) 2 . ?
N1 Al1 N2 66.61(6) . . ?
N1 Al1 N2 100.20(6) 2 . ?
C18 Al1 N2 103.13(5) . . ?
N1 Al1 N2 100.20(6) . 2 ?
N1 Al1 N2 66.61(6) 2 2 ?
C18 Al1 N2 103.13(5) . 2 ?
N2 Al1 N2 153.75(10) . 2 ?
N1 Al1 C13 114.26(7) . 2 ?
N1 Al1 C13 33.30(5) 2 2 ?
C18 Al1 C13 116.04(4) . 2 ?
N2 Al1 C13 129.51(6) . 2 ?
N2 Al1 C13 33.33(5) 2 2 ?
N1 Al1 C13 33.30(5) . . ?
N1 Al1 C13 114.26(6) 2 . ?
C18 Al1 C13 116.04(4) . . ?
N2 Al1 C13 33.33(5) . . ?
N2 Al1 C13 129.51(6) 2 . ?
C13 Al1 C13 127.93(9) 2 . ?
C13 N1 C1 120.96(14) . . ?
C13 N1 Al1 93.60(10) . . ?
C1 N1 Al1 136.69(12) . . ?
C13 N2 C7 124.35(15) . . ?
C13 N2 Al1 89.71(10) . . ?
C7 N2 Al1 140.17(11) . . ?
C13 N3 C16 120.44(15) . . ?
C13 N3 C14 121.07(15) . . ?
C16 N3 C14 118.44(15) . . ?
N1 C1 C2 112.67(15) . . ?
N1 C1 C6 110.19(15) . . ?
C2 C1 C6 110.45(15) . . ?
C1 C2 C3 111.59(16) . . ?
C4 C3 C2 110.83(17) . . ?
C5 C4 C3 110.94(17) . . ?
C4 C5 C6 111.11(18) . . ?
C1 C6 C5 111.87(16) . . ?
C12 C7 C8 118.29(17) . . ?
C12 C7 N2 118.01(17) . . ?
C8 C7 N2 123.62(17) . . ?
C9 C8 C7 120.4(2) . . ?
C10 C9 C8 120.7(2) . . ?
C11 C10 C9 119.58(19) . . ?
C10 C11 C12 120.2(2) . . ?
C11 C12 C7 120.7(2) . . ?
N2 C13 N1 110.02(15) . . ?
N2 C13 N3 125.40(15) . . ?
N1 C13 N3 124.53(15) . . ?
N2 C13 Al1 56.96(8) . . ?
N1 C13 Al1 53.10(8) . . ?
N3 C13 Al1 177.63(13) . . ?
N3 C14 C15 112.20(16) . . ?
N3 C16 C17 113.74(17) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.034
