# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_1
_audit_block_doi                 10.5517/ccdc.csd.cc21rmp4
_database_code_depnum_ccdc_archive 'CCDC 1899546'
loop_
_audit_author_name
_audit_author_address
'Wenqing Liu'
;BIT
China
;
_audit_update_record             
;
2019-02-26 deposited with the CCDC.	2019-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H35 Al N2'
_chemical_formula_weight         354.50

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.4104(4)
_cell_length_b                   18.6531(5)
_cell_length_c                   15.4547(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.7470(10)
_cell_angle_gamma                90
_cell_volume                     4411.7(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8578
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      28.84

_exptl_crystal_description       cuboid
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   0.981
_exptl_transmission_factor_max   0.990
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.098
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60774
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.718
_diffrn_reflns_theta_max         31.424
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13689
_reflns_number_gt                8069
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0609P)²+0.7520P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13689
_refine_ls_number_parameters     467
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1412
_refine_ls_wR_factor_gt          0.1188
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.63234(3) 0.00885(2) 0.28585(3) 0.01780(10) Uani 1 1 d D . . . .
N3 N 0.71583(8) 0.05663(6) 0.23409(7) 0.0155(2) Uani 1 1 d . . . . .
N1 N 0.53372(8) -0.02124(7) 0.19472(8) 0.0220(3) Uani 1 1 d . . . . .
C14 C 0.73009(9) 0.13246(7) 0.23943(9) 0.0156(3) Uani 1 1 d . . . . .
C19 C 0.75881(9) 0.16542(8) 0.32004(9) 0.0178(3) Uani 1 1 d . . . . .
C8 C 0.87020(10) 0.00764(7) 0.25168(9) 0.0191(3) Uani 1 1 d . . . . .
C7 C 0.78350(9) 0.01570(8) 0.19522(9) 0.0189(3) Uani 1 1 d . . . . .
H7A H 0.7940 0.0390 0.1413 0.023 Uiso 1 1 calc R U . . .
H7B H 0.7607 -0.0318 0.1805 0.023 Uiso 1 1 calc R U . . .
C15 C 0.71382(9) 0.17622(8) 0.16404(9) 0.0189(3) Uani 1 1 d . . . . .
C9 C 0.87552(10) -0.03029(8) 0.32988(10) 0.0214(3) Uani 1 1 d . . . . .
H9A H 0.8254 -0.0510 0.3472 0.026 Uiso 1 1 calc R U . . .
C20 C 0.78288(10) 0.12419(8) 0.40430(9) 0.0215(3) Uani 1 1 d . . . . .
H20A H 0.7746 0.0730 0.3916 0.026 Uiso 1 1 calc R U . . .
C16 C 0.72543(10) 0.25018(8) 0.17167(10) 0.0250(3) Uani 1 1 d . . . . .
H16A H 0.7151 0.2786 0.1221 0.030 Uiso 1 1 calc R U . . .
C13 C 0.94653(10) 0.03712(8) 0.22729(11) 0.0255(3) Uani 1 1 d . . . . .
H13A H 0.9444 0.0626 0.1754 0.031 Uiso 1 1 calc R U . . .
C18 C 0.76817(10) 0.23987(8) 0.32367(10) 0.0245(3) Uani 1 1 d . . . . .
H18A H 0.7860 0.2615 0.3770 0.029 Uiso 1 1 calc R U . . .
C23 C 0.68433(11) 0.14614(9) 0.07383(9) 0.0247(3) Uani 1 1 d . . . . .
H23A H 0.6707 0.0952 0.0801 0.030 Uiso 1 1 calc R U . . .
C10 C 0.95456(11) -0.03751(9) 0.38221(11) 0.0272(4) Uani 1 1 d . . . . .
H10A H 0.9570 -0.0624 0.4346 0.033 Uiso 1 1 calc R U . . .
C17 C 0.75187(11) 0.28215(8) 0.25069(11) 0.0279(4) Uani 1 1 d . . . . .
H17A H 0.7586 0.3316 0.2546 0.033 Uiso 1 1 calc R U . . .
C21 C 0.72466(12) 0.14435(9) 0.47428(10) 0.0314(4) Uani 1 1 d . . . . .
H21A H 0.7420 0.1172 0.5262 0.047 Uiso 1 1 calc R U . . .
H21B H 0.7307 0.1946 0.4870 0.047 Uiso 1 1 calc R U . . .
H21C H 0.6648 0.1339 0.4535 0.047 Uiso 1 1 calc R U . . .
C12 C 1.02598(11) 0.02919(9) 0.27915(12) 0.0317(4) Uani 1 1 d . . . . .
H12A H 1.0765 0.0488 0.2615 0.038 Uiso 1 1 calc R U . . .
C11 C 1.02986(11) -0.00775(9) 0.35662(12) 0.0310(4) Uani 1 1 d . . . . .
H11A H 1.0829 -0.0127 0.3917 0.037 Uiso 1 1 calc R U . . .
C24 C 0.75683(13) 0.15228(10) 0.01464(11) 0.0365(4) Uani 1 1 d . . . . .
H24A H 0.7367 0.1330 -0.0417 0.055 Uiso 1 1 calc R U . . .
H24B H 0.7722 0.2018 0.0089 0.055 Uiso 1 1 calc R U . . .
H24C H 0.8071 0.1259 0.0396 0.055 Uiso 1 1 calc R U . . .
C22 C 0.87932(11) 0.13599(10) 0.43857(11) 0.0348(4) Uani 1 1 d . . . . .
H22A H 0.8933 0.1096 0.4917 0.052 Uiso 1 1 calc R U . . .
H22B H 0.9154 0.1196 0.3960 0.052 Uiso 1 1 calc R U . . .
H22C H 0.8896 0.1861 0.4495 0.052 Uiso 1 1 calc R U . . .
C2 C 0.47677(11) -0.07206(9) 0.23521(12) 0.0359(4) Uani 1 1 d . . . . .
H2A H 0.4541 -0.0493 0.2835 0.054 Uiso 1 1 calc R U . . .
H2B H 0.4292 -0.0864 0.1930 0.054 Uiso 1 1 calc R U . . .
H2C H 0.5100 -0.1135 0.2555 0.054 Uiso 1 1 calc R U . . .
C25 C 0.60163(12) 0.18404(10) 0.03048(11) 0.0363(4) Uani 1 1 d . . . . .
H25A H 0.5850 0.1637 -0.0261 0.055 Uiso 1 1 calc R U . . .
H25B H 0.5550 0.1778 0.0658 0.055 Uiso 1 1 calc R U . . .
H25C H 0.6133 0.2342 0.0247 0.055 Uiso 1 1 calc R U . . .
C1 C 0.56853(12) -0.05647(11) 0.12049(12) 0.0392(5) Uani 1 1 d . . . . .
H1A H 0.6055 -0.0236 0.0941 0.059 Uiso 1 1 calc R U . . .
H1B H 0.6018 -0.0980 0.1408 0.059 Uiso 1 1 calc R U . . .
H1C H 0.5210 -0.0708 0.0783 0.059 Uiso 1 1 calc R U . . .
C3 C 0.48044(12) 0.04185(10) 0.16323(13) 0.0408(5) Uani 1 1 d . . . . .
H3A H 0.4579 0.0647 0.2116 0.061 Uiso 1 1 calc R U . . .
H3B H 0.5162 0.0752 0.1360 0.061 Uiso 1 1 calc R U . . .
H3C H 0.4328 0.0265 0.1217 0.061 Uiso 1 1 calc R U . . .
Al2 Al 0.36428(3) 0.24726(2) 0.20877(3) 0.01771(10) Uani 1 1 d D . . . .
N4 N 0.27891(8) 0.19739(6) 0.25560(7) 0.0152(2) Uani 1 1 d . . . . .
N2 N 0.46062(8) 0.27574(7) 0.30277(8) 0.0206(3) Uani 1 1 d . . . . .
C41 C 0.26553(9) 0.12160(7) 0.24824(9) 0.0149(3) Uani 1 1 d . . . . .
C26 C 0.20990(9) 0.23672(8) 0.29464(9) 0.0177(3) Uani 1 1 d . . . . .
H26A H 0.2323 0.2837 0.3124 0.021 Uiso 1 1 calc R U . . .
H26B H 0.1979 0.2115 0.3468 0.021 Uiso 1 1 calc R U . . .
C27 C 0.12467(9) 0.24642(7) 0.23639(9) 0.0179(3) Uani 1 1 d . . . . .
C36 C 0.23948(9) 0.08958(8) 0.16626(9) 0.0170(3) Uani 1 1 d . . . . .
C40 C 0.27984(9) 0.07670(8) 0.32293(9) 0.0168(3) Uani 1 1 d . . . . .
C39 C 0.26815(10) 0.00300(8) 0.31343(10) 0.0222(3) Uani 1 1 d . . . . .
H39A H 0.2768 -0.0261 0.3625 0.027 Uiso 1 1 calc R U . . .
C33 C 0.21885(10) 0.13260(8) 0.08276(9) 0.0224(3) Uani 1 1 d . . . . .
H33A H 0.2292 0.1833 0.0968 0.027 Uiso 1 1 calc R U . . .
C43 C 0.30799(10) 0.10556(8) 0.41392(9) 0.0203(3) Uani 1 1 d . . . . .
H43A H 0.3208 0.1568 0.4090 0.024 Uiso 1 1 calc R U . . .
C32 C 0.12144(10) 0.28755(8) 0.16074(10) 0.0213(3) Uani 1 1 d . . . . .
H32A H 0.1723 0.3086 0.1457 0.026 Uiso 1 1 calc R U . . .
C28 C 0.04736(10) 0.21636(8) 0.25752(11) 0.0252(3) Uani 1 1 d . . . . .
H28A H 0.0481 0.1890 0.3079 0.030 Uiso 1 1 calc R U . . .
C38 C 0.24399(10) -0.02803(8) 0.23301(10) 0.0240(3) Uani 1 1 d . . . . .
H38A H 0.2373 -0.0775 0.2279 0.029 Uiso 1 1 calc R U . . .
C37 C 0.22996(10) 0.01526(8) 0.16060(10) 0.0220(3) Uani 1 1 d . . . . .
H37A H 0.2137 -0.0056 0.1064 0.026 Uiso 1 1 calc R U . . .
C31 C 0.04338(11) 0.29752(9) 0.10756(10) 0.0266(4) Uani 1 1 d . . . . .
H31A H 0.0423 0.3247 0.0570 0.032 Uiso 1 1 calc R U . . .
C42 C 0.23504(11) 0.09740(9) 0.47282(10) 0.0298(4) Uani 1 1 d . . . . .
H42A H 0.2546 0.1160 0.5297 0.045 Uiso 1 1 calc R U . . .
H42B H 0.1843 0.1235 0.4482 0.045 Uiso 1 1 calc R U . . .
H42C H 0.2205 0.0476 0.4774 0.045 Uiso 1 1 calc R U . . .
C34 C 0.27761(12) 0.11145(9) 0.01390(10) 0.0323(4) Uani 1 1 d . . . . .
H34A H 0.2627 0.1396 -0.0377 0.049 Uiso 1 1 calc R U . . .
H34B H 0.3376 0.1199 0.0361 0.049 Uiso 1 1 calc R U . . .
H34C H 0.2695 0.0616 0.0000 0.049 Uiso 1 1 calc R U . . .
C30 C -0.03113(11) 0.22648(9) 0.20453(12) 0.0321(4) Uani 1 1 d . . . . .
H30A H -0.0823 0.2060 0.2196 0.038 Uiso 1 1 calc R U . . .
C29 C -0.03289(11) 0.26698(9) 0.12962(11) 0.0310(4) Uani 1 1 d . . . . .
H29A H -0.0852 0.2737 0.0940 0.037 Uiso 1 1 calc R U . . .
C44 C 0.39095(11) 0.06820(9) 0.45719(10) 0.0288(4) Uani 1 1 d . . . . .
H44A H 0.4066 0.0878 0.5143 0.043 Uiso 1 1 calc R U . . .
H44B H 0.3801 0.0177 0.4617 0.043 Uiso 1 1 calc R U . . .
H44C H 0.4379 0.0757 0.4225 0.043 Uiso 1 1 calc R U . . .
C35 C 0.12245(12) 0.12399(10) 0.04608(12) 0.0377(4) Uani 1 1 d . . . . .
H35A H 0.1108 0.1515 -0.0065 0.056 Uiso 1 1 calc R U . . .
H35B H 0.1102 0.0743 0.0336 0.056 Uiso 1 1 calc R U . . .
H35C H 0.0860 0.1407 0.0882 0.056 Uiso 1 1 calc R U . . .
C6 C 0.51982(12) 0.32620(10) 0.26512(13) 0.0391(4) Uani 1 1 d . . . . .
H6A H 0.4875 0.3677 0.2433 0.059 Uiso 1 1 calc R U . . .
H6B H 0.5656 0.3405 0.3093 0.059 Uiso 1 1 calc R U . . .
H6C H 0.5449 0.3032 0.2183 0.059 Uiso 1 1 calc R U . . .
C5 C 0.42362(12) 0.31083(11) 0.37610(12) 0.0406(5) Uani 1 1 d . . . . .
H5A H 0.3851 0.2781 0.4007 0.061 Uiso 1 1 calc R U . . .
H5B H 0.4701 0.3244 0.4199 0.061 Uiso 1 1 calc R U . . .
H5C H 0.3916 0.3528 0.3553 0.061 Uiso 1 1 calc R U . . .
C4 C 0.51179(12) 0.21246(10) 0.33589(14) 0.0421(5) Uani 1 1 d . . . . .
H4A H 0.4742 0.1791 0.3606 0.063 Uiso 1 1 calc R U . . .
H4B H 0.5369 0.1899 0.2888 0.063 Uiso 1 1 calc R U . . .
H4C H 0.5576 0.2272 0.3798 0.063 Uiso 1 1 calc R U . . .
H1D H 0.5823(10) 0.0531(8) 0.3401(10) 0.037(5) Uiso 1 1 d D . . . .
H2D H 0.3329(11) 0.3218(6) 0.1797(11) 0.036(5) Uiso 1 1 d D . . . .
H1E H 0.6635(10) -0.0648(6) 0.3166(10) 0.029(5) Uiso 1 1 d D . . . .
H2E H 0.4157(10) 0.2015(8) 0.1509(10) 0.036(5) Uiso 1 1 d D . . . .


_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 N3 1.8254(12) . ?
Al1 N1 2.0262(13) . ?
Al1 H1D 1.460(9) . ?
Al1 H1E 1.514(9) . ?
N3 C14 1.4323(17) . ?
N3 C7 1.4760(18) . ?
N1 C1 1.477(2) . ?
N1 C2 1.480(2) . ?
N1 C3 1.484(2) . ?
C14 C19 1.4128(19) . ?
C14 C15 1.4206(19) . ?
C19 C18 1.397(2) . ?
C19 C20 1.520(2) . ?
C8 C13 1.390(2) . ?
C8 C9 1.394(2) . ?
C8 C7 1.515(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C15 C16 1.394(2) . ?
C15 C23 1.522(2) . ?
C9 C10 1.387(2) . ?
C9 H9A 0.9300 . ?
C20 C21 1.531(2) . ?
C20 C22 1.534(2) . ?
C20 H20A 0.9800 . ?
C16 C17 1.377(2) . ?
C16 H16A 0.9300 . ?
C13 C12 1.390(2) . ?
C13 H13A 0.9300 . ?
C18 C17 1.375(2) . ?
C18 H18A 0.9300 . ?
C23 C24 1.529(2) . ?
C23 C25 1.540(2) . ?
C23 H23A 0.9800 . ?
C10 C11 1.385(2) . ?
C10 H10A 0.9300 . ?
C17 H17A 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C12 C11 1.377(2) . ?
C12 H12A 0.9300 . ?
C11 H11A 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
Al2 N4 1.8285(12) . ?
Al2 N2 2.0223(13) . ?
Al2 H2D 1.523(9) . ?
Al2 H2E 1.525(9) . ?
N4 C41 1.4313(17) . ?
N4 C26 1.4778(17) . ?
N2 C6 1.477(2) . ?
N2 C4 1.477(2) . ?
N2 C5 1.480(2) . ?
C41 C36 1.4155(19) . ?
C41 C40 1.4222(19) . ?
C26 C27 1.5135(19) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.390(2) . ?
C27 C32 1.394(2) . ?
C36 C37 1.396(2) . ?
C36 C33 1.521(2) . ?
C40 C39 1.392(2) . ?
C40 C43 1.5206(19) . ?
C39 C38 1.382(2) . ?
C39 H39A 0.9300 . ?
C33 C34 1.528(2) . ?
C33 C35 1.535(2) . ?
C33 H33A 0.9800 . ?
C43 C42 1.535(2) . ?
C43 C44 1.538(2) . ?
C43 H43A 0.9800 . ?
C32 C31 1.387(2) . ?
C32 H32A 0.9300 . ?
C28 C30 1.392(2) . ?
C28 H28A 0.9300 . ?
C38 C37 1.376(2) . ?
C38 H38A 0.9300 . ?
C37 H37A 0.9300 . ?
C31 C29 1.384(2) . ?
C31 H31A 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C30 C29 1.380(2) . ?
C30 H30A 0.9300 . ?
C29 H29A 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?

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
N3 Al1 N1 109.90(5) . . ?
N3 Al1 H1D 115.0(7) . . ?
N1 Al1 H1D 98.8(7) . . ?
N3 Al1 H1E 111.5(6) . . ?
N1 Al1 H1E 98.7(6) . . ?
H1D Al1 H1E 120.2(9) . . ?
C14 N3 C7 115.05(11) . . ?
C14 N3 Al1 124.63(9) . . ?
C7 N3 Al1 119.59(9) . . ?
C1 N1 C2 109.34(13) . . ?
C1 N1 C3 109.61(14) . . ?
C2 N1 C3 108.30(13) . . ?
C1 N1 Al1 110.61(10) . . ?
C2 N1 Al1 108.50(10) . . ?
C3 N1 Al1 110.44(11) . . ?
C19 C14 C15 118.68(13) . . ?
C19 C14 N3 120.71(12) . . ?
C15 C14 N3 120.60(12) . . ?
C18 C19 C14 119.23(13) . . ?
C18 C19 C20 117.06(13) . . ?
C14 C19 C20 123.70(13) . . ?
C13 C8 C9 118.05(14) . . ?
C13 C8 C7 121.44(14) . . ?
C9 C8 C7 120.51(13) . . ?
N3 C7 C8 115.75(11) . . ?
N3 C7 H7A 108.3 . . ?
C8 C7 H7A 108.3 . . ?
N3 C7 H7B 108.3 . . ?
C8 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C16 C15 C14 119.38(13) . . ?
C16 C15 C23 117.63(13) . . ?
C14 C15 C23 122.99(13) . . ?
C10 C9 C8 120.85(15) . . ?
C10 C9 H9A 119.6 . . ?
C8 C9 H9A 119.6 . . ?
C19 C20 C21 112.12(12) . . ?
C19 C20 C22 110.62(13) . . ?
C21 C20 C22 110.20(13) . . ?
C19 C20 H20A 107.9 . . ?
C21 C20 H20A 107.9 . . ?
C22 C20 H20A 107.9 . . ?
C17 C16 C15 121.68(14) . . ?
C17 C16 H16A 119.2 . . ?
C15 C16 H16A 119.2 . . ?
C8 C13 C12 121.17(15) . . ?
C8 C13 H13A 119.4 . . ?
C12 C13 H13A 119.4 . . ?
C17 C18 C19 121.96(14) . . ?
C17 C18 H18A 119.0 . . ?
C19 C18 H18A 119.0 . . ?
C15 C23 C24 111.09(13) . . ?
C15 C23 C25 111.85(14) . . ?
C24 C23 C25 109.32(13) . . ?
C15 C23 H23A 108.2 . . ?
C24 C23 H23A 108.2 . . ?
C25 C23 H23A 108.2 . . ?
C11 C10 C9 120.15(15) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C18 C17 C16 119.05(15) . . ?
C18 C17 H17A 120.5 . . ?
C16 C17 H17A 120.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C11 C12 C13 119.99(16) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C12 C11 C10 119.78(15) . . ?
C12 C11 H11A 120.1 . . ?
C10 C11 H11A 120.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N4 Al2 N2 110.54(5) . . ?
N4 Al2 H2D 111.3(7) . . ?
N2 Al2 H2D 98.8(7) . . ?
N4 Al2 H2E 113.3(6) . . ?
N2 Al2 H2E 100.4(7) . . ?
H2D Al2 H2E 120.5(9) . . ?
C41 N4 C26 114.77(11) . . ?
C41 N4 Al2 125.08(9) . . ?
C26 N4 Al2 119.65(9) . . ?
C6 N2 C4 108.44(13) . . ?
C6 N2 C5 109.34(14) . . ?
C4 N2 C5 109.03(14) . . ?
C6 N2 Al2 108.65(10) . . ?
C4 N2 Al2 110.85(10) . . ?
C5 N2 Al2 110.48(10) . . ?
C36 C41 C40 118.59(12) . . ?
C36 C41 N4 120.73(12) . . ?
C40 C41 N4 120.67(12) . . ?
N4 C26 C27 115.61(11) . . ?
N4 C26 H26A 108.4 . . ?
C27 C26 H26A 108.4 . . ?
N4 C26 H26B 108.4 . . ?
C27 C26 H26B 108.4 . . ?
H26A C26 H26B 107.4 . . ?
C28 C27 C32 118.15(14) . . ?
C28 C27 C26 121.33(13) . . ?
C32 C27 C26 120.50(13) . . ?
C37 C36 C41 119.46(13) . . ?
C37 C36 C33 117.45(13) . . ?
C41 C36 C33 123.07(13) . . ?
C39 C40 C41 119.35(13) . . ?
C39 C40 C43 117.81(12) . . ?
C41 C40 C43 122.84(13) . . ?
C38 C39 C40 121.76(14) . . ?
C38 C39 H39A 119.1 . . ?
C40 C39 H39A 119.1 . . ?
C36 C33 C34 111.88(12) . . ?
C36 C33 C35 110.78(14) . . ?
C34 C33 C35 110.05(13) . . ?
C36 C33 H33A 108.0 . . ?
C34 C33 H33A 108.0 . . ?
C35 C33 H33A 108.0 . . ?
C40 C43 C42 111.35(12) . . ?
C40 C43 C44 111.96(13) . . ?
C42 C43 C44 109.06(12) . . ?
C40 C43 H43A 108.1 . . ?
C42 C43 H43A 108.1 . . ?
C44 C43 H43A 108.1 . . ?
C31 C32 C27 120.90(15) . . ?
C31 C32 H32A 119.6 . . ?
C27 C32 H32A 119.6 . . ?
C27 C28 C30 121.11(15) . . ?
C27 C28 H28A 119.4 . . ?
C30 C28 H28A 119.4 . . ?
C37 C38 C39 119.05(14) . . ?
C37 C38 H38A 120.5 . . ?
C39 C38 H38A 120.5 . . ?
C38 C37 C36 121.77(14) . . ?
C38 C37 H37A 119.1 . . ?
C36 C37 H37A 119.1 . . ?
C29 C31 C32 120.08(15) . . ?
C29 C31 H31A 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C30 C28 119.87(16) . . ?
C29 C30 H30A 120.1 . . ?
C28 C30 H30A 120.1 . . ?
C30 C29 C31 119.89(15) . . ?
C30 C29 H29A 120.1 . . ?
C31 C29 H29A 120.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Al1 N3 C14 106.34(11) . . . . ?
N1 Al1 N3 C7 -83.95(11) . . . . ?
C7 N3 C14 C19 -105.24(15) . . . . ?
Al1 N3 C14 C19 64.89(17) . . . . ?
C7 N3 C14 C15 76.13(16) . . . . ?
Al1 N3 C14 C15 -113.75(13) . . . . ?
C15 C14 C19 C18 1.6(2) . . . . ?
N3 C14 C19 C18 -177.04(13) . . . . ?
C15 C14 C19 C20 -176.73(13) . . . . ?
N3 C14 C19 C20 4.6(2) . . . . ?
C14 N3 C7 C8 73.03(15) . . . . ?
Al1 N3 C7 C8 -97.63(13) . . . . ?
C13 C8 C7 N3 -116.25(15) . . . . ?
C9 C8 C7 N3 64.15(18) . . . . ?
C19 C14 C15 C16 -0.8(2) . . . . ?
N3 C14 C15 C16 177.84(14) . . . . ?
C19 C14 C15 C23 178.87(14) . . . . ?
N3 C14 C15 C23 -2.5(2) . . . . ?
C13 C8 C9 C10 0.8(2) . . . . ?
C7 C8 C9 C10 -179.59(13) . . . . ?
C18 C19 C20 C21 62.76(19) . . . . ?
C14 C19 C20 C21 -118.86(16) . . . . ?
C18 C19 C20 C22 -60.69(18) . . . . ?
C14 C19 C20 C22 117.69(16) . . . . ?
C14 C15 C16 C17 -0.4(2) . . . . ?
C23 C15 C16 C17 179.92(15) . . . . ?
C9 C8 C13 C12 0.0(2) . . . . ?
C7 C8 C13 C12 -179.63(14) . . . . ?
C14 C19 C18 C17 -1.3(2) . . . . ?
C20 C19 C18 C17 177.18(15) . . . . ?
C16 C15 C23 C24 69.76(19) . . . . ?
C14 C15 C23 C24 -109.93(16) . . . . ?
C16 C15 C23 C25 -52.69(19) . . . . ?
C14 C15 C23 C25 127.62(15) . . . . ?
C8 C9 C10 C11 -0.9(2) . . . . ?
C19 C18 C17 C16 0.1(2) . . . . ?
C15 C16 C17 C18 0.8(2) . . . . ?
C8 C13 C12 C11 -0.7(2) . . . . ?
C13 C12 C11 C10 0.6(3) . . . . ?
C9 C10 C11 C12 0.1(2) . . . . ?
N2 Al2 N4 C41 -105.26(11) . . . . ?
N2 Al2 N4 C26 83.33(10) . . . . ?
C26 N4 C41 C36 106.28(15) . . . . ?
Al2 N4 C41 C36 -65.51(17) . . . . ?
C26 N4 C41 C40 -74.99(16) . . . . ?
Al2 N4 C41 C40 113.22(14) . . . . ?
C41 N4 C26 C27 -74.62(15) . . . . ?
Al2 N4 C26 C27 97.65(13) . . . . ?
N4 C26 C27 C28 116.92(15) . . . . ?
N4 C26 C27 C32 -64.69(18) . . . . ?
C40 C41 C36 C37 -1.0(2) . . . . ?
N4 C41 C36 C37 177.71(13) . . . . ?
C40 C41 C36 C33 177.47(13) . . . . ?
N4 C41 C36 C33 -3.8(2) . . . . ?
C36 C41 C40 C39 0.2(2) . . . . ?
N4 C41 C40 C39 -178.59(13) . . . . ?
C36 C41 C40 C43 179.94(13) . . . . ?
N4 C41 C40 C43 1.2(2) . . . . ?
C41 C40 C39 C38 0.8(2) . . . . ?
C43 C40 C39 C38 -178.96(14) . . . . ?
C37 C36 C33 C34 -60.51(19) . . . . ?
C41 C36 C33 C34 120.96(16) . . . . ?
C37 C36 C33 C35 62.69(18) . . . . ?
C41 C36 C33 C35 -115.85(16) . . . . ?
C39 C40 C43 C42 -68.65(18) . . . . ?
C41 C40 C43 C42 111.57(16) . . . . ?
C39 C40 C43 C44 53.73(18) . . . . ?
C41 C40 C43 C44 -126.04(15) . . . . ?
C28 C27 C32 C31 -0.7(2) . . . . ?
C26 C27 C32 C31 -179.14(13) . . . . ?
C32 C27 C28 C30 0.4(2) . . . . ?
C26 C27 C28 C30 178.86(14) . . . . ?
C40 C39 C38 C37 -0.9(2) . . . . ?
C39 C38 C37 C36 0.0(2) . . . . ?
C41 C36 C37 C38 1.0(2) . . . . ?
C33 C36 C37 C38 -177.61(14) . . . . ?
C27 C32 C31 C29 0.6(2) . . . . ?
C27 C28 C30 C29 0.0(3) . . . . ?
C28 C30 C29 C31 -0.2(3) . . . . ?
C32 C31 C29 C30 -0.1(2) . . . . ?

_refine_diff_density_max         0.364
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1891212'
loop_
_audit_author_name
_audit_author_address
LWQ
;BIT 
China
;
_audit_update_record             
;
2019-01-16 deposited with the CCDC.	2019-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H47 Al N2'
_chemical_formula_weight         474.68

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   27.963(5)
_cell_length_b                   16.952(3)
_cell_length_c                   12.983(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.713(5)
_cell_angle_gamma                90
_cell_volume                     5862.2(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6744
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      24.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_F_000             2080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.089
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.982
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32161
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.529
_diffrn_reflns_theta_max         26.759
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12340
_reflns_number_gt                9534
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.925
_reflns_Friedel_fraction_max     0.984
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0669P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3562 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.37(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12340
_refine_ls_number_parameters     632
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1333
_refine_ls_wR_factor_gt          0.1230
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al3 Al 0.500000 0.37022(8) 1.000000 0.0260(4) Uani 1 2 d DS T P . .
Al1 Al 0.75573(4) 0.64373(6) 0.50362(9) 0.0251(3) Uani 1 1 d D . . . .
Al2 Al 1.000000 0.38626(9) 0.000000 0.0332(4) Uani 1 2 d DS T P . .
N3 N 0.54284(10) 0.44485(16) 0.9631(2) 0.0172(6) Uani 1 1 d . . . . .
N2 N 0.70639(10) 0.57153(16) 0.5200(2) 0.0188(6) Uani 1 1 d . . . . .
N4 N 0.95544(10) 0.46050(16) 0.0312(2) 0.0204(6) Uani 1 1 d . . . . .
N1 N 0.79514(10) 0.56811(16) 0.4582(2) 0.0200(6) Uani 1 1 d . . . . .
C56 C 0.91122(13) 0.4258(2) 0.0480(3) 0.0244(8) Uani 1 1 d . . . . .
C3 C 0.71010(12) 0.4936(2) 0.5169(2) 0.0199(7) Uani 1 1 d . . . . .
C1 C 0.78861(12) 0.4901(2) 0.4606(3) 0.0189(7) Uani 1 1 d . . . . .
C35 C 0.53834(12) 0.5236(2) 0.9685(2) 0.0188(7) Uani 1 1 d . . . . .
C37 C 0.58188(13) 0.41144(18) 0.9236(3) 0.0195(7) Uani 1 1 d . . . . .
C34 C 0.500000 0.5591(3) 1.000000 0.0177(10) Uani 1 2 d S T P . .
H34 H 0.499999 0.613945 1.000001 0.021 Uiso 1 2 calc R U P . .
C25 C 0.65926(12) 0.6267(2) 0.6369(3) 0.0239(7) Uani 1 1 d . . . . .
C38 C 0.57143(14) 0.4008(2) 0.8110(3) 0.0251(8) Uani 1 1 d . . . . .
C55 C 0.86733(13) 0.4187(2) -0.0419(3) 0.0312(9) Uani 1 1 d . . . . .
C58 C 0.96162(13) 0.5385(2) 0.0313(3) 0.0258(8) Uani 1 1 d . . . . .
C50 C 0.95764(15) 0.4075(2) 0.2494(3) 0.0311(9) Uani 1 1 d . . . . .
H50A H 0.981862 0.440864 0.228823 0.037 Uiso 1 1 calc R U . . .
C2 C 0.74966(12) 0.4554(2) 0.4914(3) 0.0226(8) Uani 1 1 d . . . . .
H2A H 0.749961 0.400623 0.495336 0.027 Uiso 1 1 calc R U . . .
C20 C 0.66176(13) 0.60837(19) 0.5333(3) 0.0213(7) Uani 1 1 d . . . . .
C57 C 1.000000 0.5741(3) 0.000000 0.0286(12) Uani 1 2 d S T P . .
H57 H 1.000000 0.628975 -0.000001 0.034 Uiso 1 2 calc R U P . .
C8 C 0.83569(13) 0.6011(2) 0.4238(3) 0.0235(8) Uani 1 1 d . . . . .
C9 C 0.82707(13) 0.6215(2) 0.3145(3) 0.0256(8) Uani 1 1 d . . . . .
C36 C 0.62757(13) 0.3877(2) 0.9965(3) 0.0262(8) Uani 1 1 d . . . . .
C12 C 0.91916(13) 0.6551(2) 0.4681(3) 0.0344(9) Uani 1 1 d . . . . .
H12A H 0.950016 0.666174 0.518496 0.041 Uiso 1 1 calc R U . . .
C24 C 0.61564(14) 0.6628(2) 0.6446(3) 0.0339(9) Uani 1 1 d . . . . .
H24A H 0.613056 0.675211 0.712504 0.041 Uiso 1 1 calc R U . . .
C6 C 0.82457(15) 0.4372(2) 0.4261(3) 0.0318(9) Uani 1 1 d . . . . .
H6A H 0.821971 0.450164 0.351817 0.038 Uiso 1 1 calc R U . . .
H6B H 0.858378 0.450592 0.469851 0.038 Uiso 1 1 calc R U . . .
C32 C 0.57701(15) 0.5753(2) 0.9415(3) 0.0292(9) Uani 1 1 d . . . . .
H32A H 0.608350 0.569870 0.999367 0.035 Uiso 1 1 calc R U . . .
H32B H 0.582528 0.554529 0.876374 0.035 Uiso 1 1 calc R U . . .
C26 C 0.70171(14) 0.6079(2) 0.7385(3) 0.0272(8) Uani 1 1 d . . . . .
H26A H 0.727088 0.577879 0.717037 0.033 Uiso 1 1 calc R U . . .
C51 C 0.91272(13) 0.3955(2) 0.1496(3) 0.0270(8) Uani 1 1 d . . . . .
C21 C 0.62227(12) 0.6275(2) 0.4391(3) 0.0263(8) Uani 1 1 d . . . . .
C18 C 0.77862(15) 0.6017(2) 0.2263(3) 0.0341(9) Uani 1 1 d . . . . .
H18A H 0.757506 0.570432 0.258804 0.041 Uiso 1 1 calc R U . . .
C46 C 0.52201(15) 0.4243(2) 0.7292(3) 0.0319(9) Uani 1 1 d . . . . .
H46A H 0.500529 0.445844 0.769562 0.038 Uiso 1 1 calc R U . . .
C4 C 0.66973(15) 0.4436(2) 0.5415(3) 0.0336(9) Uani 1 1 d . . . . .
H4A H 0.669043 0.457354 0.613570 0.040 Uiso 1 1 calc R U . . .
H4B H 0.637655 0.459226 0.491608 0.040 Uiso 1 1 calc R U . . .
C10 C 0.86542(14) 0.6592(2) 0.2867(3) 0.0360(9) Uani 1 1 d . . . . .
H10A H 0.860220 0.673691 0.215032 0.043 Uiso 1 1 calc R U . . .
C13 C 0.88221(13) 0.6178(2) 0.5022(3) 0.0278(8) Uani 1 1 d . . . . .
C41 C 0.66365(14) 0.3555(2) 0.9542(4) 0.0393(10) Uani 1 1 d . . . . .
H41A H 0.694571 0.340215 1.001070 0.047 Uiso 1 1 calc R U . . .
C39 C 0.60880(15) 0.3671(2) 0.7743(3) 0.0356(9) Uani 1 1 d . . . . .
H39A H 0.602679 0.358861 0.700559 0.043 Uiso 1 1 calc R U . . .
C15 C 0.89381(14) 0.5947(2) 0.6202(3) 0.0346(9) Uani 1 1 d . . . . .
H15A H 0.863864 0.568978 0.628876 0.042 Uiso 1 1 calc R U . . .
C22 C 0.57967(13) 0.6630(2) 0.4523(3) 0.0361(9) Uani 1 1 d . . . . .
H22A H 0.552922 0.675120 0.391517 0.043 Uiso 1 1 calc R U . . .
C33 C 0.56572(16) 0.6622(2) 0.9242(4) 0.0426(11) Uani 1 1 d . . . . .
H33A H 0.593065 0.688046 0.907719 0.064 Uiso 1 1 calc R U . . .
H33B H 0.535486 0.669262 0.865181 0.064 Uiso 1 1 calc R U . . .
H33C H 0.561417 0.684666 0.988690 0.064 Uiso 1 1 calc R U . . .
C52 C 0.87017(15) 0.3548(2) 0.1571(3) 0.0369(10) Uani 1 1 d . . . . .
H52A H 0.870302 0.333316 0.223110 0.044 Uiso 1 1 calc R U . . .
C62 C 0.86268(14) 0.4547(2) -0.1515(3) 0.0392(9) Uani 1 1 d . . . . .
H62A H 0.893492 0.484433 -0.145167 0.047 Uiso 1 1 calc R U . . .
C42 C 0.63854(15) 0.3953(2) 1.1181(3) 0.0391(9) Uani 1 1 d . . . . .
H42A H 0.608403 0.415903 1.132349 0.047 Uiso 1 1 calc R U . . .
C23 C 0.57624(14) 0.6804(3) 0.5537(3) 0.0392(10) Uani 1 1 d . . . . .
H23A H 0.547390 0.704092 0.560714 0.047 Uiso 1 1 calc R U . . .
C31 C 0.62415(14) 0.6092(2) 0.3263(3) 0.0375(9) Uani 1 1 d . . . . .
H31A H 0.657493 0.587736 0.332826 0.045 Uiso 1 1 calc R U . . .
C40 C 0.65438(16) 0.3460(2) 0.8448(3) 0.0406(11) Uani 1 1 d . . . . .
H40A H 0.679117 0.325084 0.818465 0.049 Uiso 1 1 calc R U . . .
C11 C 0.91124(14) 0.6758(2) 0.3623(3) 0.0383(10) Uani 1 1 d . . . . .
H11A H 0.936386 0.700918 0.341410 0.046 Uiso 1 1 calc R U . . .
C53 C 0.82841(15) 0.3461(3) 0.0690(4) 0.0459(12) Uani 1 1 d . . . . .
H53A H 0.800905 0.318190 0.075851 0.055 Uiso 1 1 calc R U . . .
C19 C 0.78942(17) 0.5520(3) 0.1371(3) 0.0525(12) Uani 1 1 d . . . . .
H19A H 0.758443 0.540165 0.082352 0.079 Uiso 1 1 calc R U . . .
H19B H 0.810964 0.581011 0.105608 0.079 Uiso 1 1 calc R U . . .
H19C H 0.805622 0.503776 0.167612 0.079 Uiso 1 1 calc R U . . .
C49 C 0.98393(17) 0.3297(3) 0.2933(4) 0.0519(12) Uani 1 1 d . . . . .
H49A H 1.011970 0.340077 0.356070 0.078 Uiso 1 1 calc R U . . .
H49B H 0.960713 0.295289 0.312415 0.078 Uiso 1 1 calc R U . . .
H49C H 0.995566 0.304997 0.238784 0.078 Uiso 1 1 calc R U . . .
C54 C 0.82674(15) 0.3776(2) -0.0282(4) 0.0456(11) Uani 1 1 d . . . . .
H54A H 0.797868 0.371631 -0.086679 0.055 Uiso 1 1 calc R U . . .
C16 C 0.93717(16) 0.5355(3) 0.6550(3) 0.0543(12) Uani 1 1 d . . . . .
H16A H 0.943368 0.522409 0.729901 0.081 Uiso 1 1 calc R U . . .
H16B H 0.928500 0.488615 0.611977 0.081 Uiso 1 1 calc R U . . .
H16C H 0.966826 0.558530 0.645074 0.081 Uiso 1 1 calc R U . . .
C60 C 0.93430(19) 0.6755(3) 0.0753(4) 0.0601(15) Uani 1 1 d . . . . .
H60A H 0.966111 0.685391 0.128446 0.090 Uiso 1 1 calc R U . . .
H60B H 0.908168 0.700801 0.096980 0.090 Uiso 1 1 calc R U . . .
H60C H 0.934693 0.696222 0.006737 0.090 Uiso 1 1 calc R U . . .
C7 C 0.81855(17) 0.3495(2) 0.4326(4) 0.0450(12) Uani 1 1 d . . . . .
H7A H 0.843639 0.323289 0.408451 0.067 Uiso 1 1 calc R U . . .
H7B H 0.822365 0.334718 0.506104 0.067 Uiso 1 1 calc R U . . .
H7C H 0.785793 0.334287 0.387534 0.067 Uiso 1 1 calc R U . . .
C47 C 0.49437(17) 0.3538(3) 0.6638(3) 0.0533(12) Uani 1 1 d . . . . .
H47A H 0.463450 0.371392 0.613267 0.080 Uiso 1 1 calc R U . . .
H47B H 0.515020 0.330097 0.625193 0.080 Uiso 1 1 calc R U . . .
H47C H 0.487320 0.315666 0.711902 0.080 Uiso 1 1 calc R U . . .
C44 C 0.68190(16) 0.4531(3) 1.1667(4) 0.0558(12) Uani 1 1 d . . . . .
H44A H 0.687939 0.456669 1.243371 0.084 Uiso 1 1 calc R U . . .
H44B H 0.711664 0.434466 1.152283 0.084 Uiso 1 1 calc R U . . .
H44C H 0.673201 0.504222 1.134662 0.084 Uiso 1 1 calc R U . . .
C14 C 0.90520(18) 0.6667(3) 0.6948(4) 0.0604(13) Uani 1 1 d . . . . .
H14A H 0.912331 0.649822 0.768529 0.091 Uiso 1 1 calc R U . . .
H14B H 0.933755 0.694153 0.686142 0.091 Uiso 1 1 calc R U . . .
H14C H 0.876661 0.701272 0.676511 0.091 Uiso 1 1 calc R U . . .
C5 C 0.6731(2) 0.3568(3) 0.5366(5) 0.0615(15) Uani 1 1 d . . . . .
H5A H 0.645275 0.333372 0.553887 0.092 Uiso 1 1 calc R U . . .
H5B H 0.672414 0.341179 0.465011 0.092 Uiso 1 1 calc R U . . .
H5C H 0.703961 0.339297 0.587592 0.092 Uiso 1 1 calc R U . . .
C27 C 0.72651(17) 0.6825(3) 0.7947(3) 0.0502(12) Uani 1 1 d . . . . .
H27A H 0.753162 0.668747 0.858612 0.075 Uiso 1 1 calc R U . . .
H27B H 0.739940 0.712058 0.746765 0.075 Uiso 1 1 calc R U . . .
H27C H 0.702108 0.714014 0.814434 0.075 Uiso 1 1 calc R U . . .
C29 C 0.58524(16) 0.5460(3) 0.2726(3) 0.0553(12) Uani 1 1 d . . . . .
H29A H 0.587012 0.535174 0.201262 0.083 Uiso 1 1 calc R U . . .
H29B H 0.592125 0.498559 0.314998 0.083 Uiso 1 1 calc R U . . .
H29C H 0.552235 0.564646 0.267965 0.083 Uiso 1 1 calc R U . . .
C17 C 0.74949(16) 0.6760(3) 0.1773(3) 0.0526(12) Uani 1 1 d . . . . .
H17A H 0.719247 0.661330 0.122148 0.079 Uiso 1 1 calc R U . . .
H17B H 0.741129 0.705233 0.232816 0.079 Uiso 1 1 calc R U . . .
H17C H 0.769808 0.708152 0.146235 0.079 Uiso 1 1 calc R U . . .
C48 C 0.94214(18) 0.4505(3) 0.3371(3) 0.0572(13) Uani 1 1 d . . . . .
H48A H 0.970949 0.457529 0.399445 0.086 Uiso 1 1 calc R U . . .
H48B H 0.928413 0.501111 0.310528 0.086 Uiso 1 1 calc R U . . .
H48C H 0.917284 0.420019 0.356606 0.086 Uiso 1 1 calc R U . . .
C45 C 0.52966(18) 0.4895(3) 0.6541(3) 0.0575(13) Uani 1 1 d . . . . .
H45A H 0.497898 0.503234 0.603275 0.086 Uiso 1 1 calc R U . . .
H45B H 0.543931 0.535084 0.696139 0.086 Uiso 1 1 calc R U . . .
H45C H 0.551938 0.471077 0.615793 0.086 Uiso 1 1 calc R U . . .
C59 C 0.92501(19) 0.5902(3) 0.0658(5) 0.0552(15) Uani 1 1 d . . . . .
H59A H 0.891969 0.582079 0.014560 0.066 Uiso 1 1 calc R U . . .
H59B H 0.923717 0.571186 0.135368 0.066 Uiso 1 1 calc R U . . .
C30 C 0.61727(18) 0.6844(3) 0.2568(3) 0.0629(14) Uani 1 1 d . . . . .
H30A H 0.618623 0.671115 0.185864 0.094 Uiso 1 1 calc R U . . .
H30B H 0.585333 0.707812 0.251340 0.094 Uiso 1 1 calc R U . . .
H30C H 0.643568 0.721174 0.289898 0.094 Uiso 1 1 calc R U . . .
C28 C 0.68471(18) 0.5578(3) 0.8179(3) 0.0647(15) Uani 1 1 d . . . . .
H28A H 0.712800 0.547523 0.880613 0.097 Uiso 1 1 calc R U . . .
H28B H 0.659221 0.585456 0.838957 0.097 Uiso 1 1 calc R U . . .
H28C H 0.671380 0.508782 0.784189 0.097 Uiso 1 1 calc R U . . .
C61 C 0.81888(18) 0.5117(3) -0.1862(4) 0.0752(17) Uani 1 1 d . . . . .
H61A H 0.816948 0.533432 -0.255646 0.113 Uiso 1 1 calc R U . . .
H61B H 0.788277 0.484246 -0.190793 0.113 Uiso 1 1 calc R U . . .
H61C H 0.823708 0.553514 -0.134165 0.113 Uiso 1 1 calc R U . . .
C43 C 0.65085(19) 0.3146(3) 1.1734(4) 0.0648(14) Uani 1 1 d . . . . .
H43A H 0.657645 0.320668 1.250019 0.097 Uiso 1 1 calc R U . . .
H43B H 0.622778 0.279713 1.145907 0.097 Uiso 1 1 calc R U . . .
H43C H 0.679805 0.292766 1.158775 0.097 Uiso 1 1 calc R U . . .
C63 C 0.8574(2) 0.3917(3) -0.2386(4) 0.0758(17) Uani 1 1 d . . . . .
H63A H 0.854520 0.416779 -0.306494 0.114 Uiso 1 1 calc R U . . .
H63B H 0.886355 0.358134 -0.218917 0.114 Uiso 1 1 calc R U . . .
H63C H 0.827832 0.360805 -0.244983 0.114 Uiso 1 1 calc R U . . .
H1M H 0.7353(13) 0.7034(17) 0.419(2) 0.049(12) Uiso 1 1 d D . . . .
H1N H 0.7849(12) 0.675(2) 0.6089(17) 0.052(12) Uiso 1 1 d D . . . .
H2M H 1.0273(13) 0.343(2) 0.097(2) 0.061(14) Uiso 1 1 d D . . . .
H3M H 0.4730(12) 0.3258(19) 0.9024(18) 0.041(11) Uiso 1 1 d D . . . .


_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
Al3 N3 1.901(3) 2_657 ?
Al3 N3 1.901(3) . ?
Al3 H3M 1.470(14) . ?
Al3 H3M 1.470(13) 2_657 ?
Al1 N1 1.898(3) . ?
Al1 N2 1.904(3) . ?
Al1 H1M 1.475(14) . ?
Al1 H1N 1.459(14) . ?
Al2 N4 1.899(3) 2_755 ?
Al2 N4 1.899(3) . ?
Al2 H2M 1.459(14) . ?
Al2 H2M 1.459(14) 2_755 ?
N3 C35 1.345(4) . ?
N3 C37 1.454(4) . ?
N2 C3 1.326(4) . ?
N2 C20 1.452(4) . ?
N4 C58 1.334(4) . ?
N4 C56 1.444(4) . ?
N1 C1 1.336(4) . ?
N1 C8 1.451(4) . ?
C56 C51 1.404(5) . ?
C56 C55 1.419(5) . ?
C3 C2 1.406(5) . ?
C3 C4 1.522(5) . ?
C1 C2 1.399(5) . ?
C1 C6 1.514(5) . ?
C35 C34 1.395(4) . ?
C35 C32 1.513(5) . ?
C37 C36 1.398(5) . ?
C37 C38 1.413(5) . ?
C34 H34 0.9300 . ?
C25 C24 1.395(5) . ?
C25 C20 1.402(4) . ?
C25 C26 1.516(5) . ?
C38 C39 1.396(5) . ?
C38 C46 1.518(5) . ?
C55 C54 1.388(5) . ?
C55 C62 1.516(5) . ?
C58 C57 1.395(4) . ?
C58 C59 1.515(5) . ?
C50 C51 1.519(5) . ?
C50 C48 1.522(5) . ?
C50 C49 1.532(5) . ?
C50 H50A 0.9800 . ?
C2 H2A 0.9300 . ?
C20 C21 1.414(5) . ?
C57 H57 0.9300 . ?
C8 C9 1.409(5) . ?
C8 C13 1.415(5) . ?
C9 C10 1.386(5) . ?
C9 C18 1.522(5) . ?
C36 C41 1.398(5) . ?
C36 C42 1.520(5) . ?
C12 C11 1.368(5) . ?
C12 C13 1.394(5) . ?
C12 H12A 0.9300 . ?
C24 C23 1.381(5) . ?
C24 H24A 0.9300 . ?
C6 C7 1.502(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C32 C33 1.510(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C26 C27 1.519(5) . ?
C26 C28 1.519(5) . ?
C26 H26A 0.9800 . ?
C51 C52 1.405(5) . ?
C21 C22 1.390(5) . ?
C21 C31 1.514(5) . ?
C18 C17 1.529(6) . ?
C18 C19 1.534(5) . ?
C18 H18A 0.9800 . ?
C46 C45 1.531(5) . ?
C46 C47 1.533(5) . ?
C46 H46A 0.9800 . ?
C4 C5 1.478(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C10 C11 1.386(5) . ?
C10 H10A 0.9300 . ?
C13 C15 1.518(5) . ?
C41 C40 1.373(5) . ?
C41 H41A 0.9300 . ?
C39 C40 1.372(6) . ?
C39 H39A 0.9300 . ?
C15 C14 1.530(6) . ?
C15 C16 1.532(5) . ?
C15 H15A 0.9800 . ?
C22 C23 1.381(5) . ?
C22 H22A 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C52 C53 1.372(5) . ?
C52 H52A 0.9300 . ?
C62 C61 1.517(6) . ?
C62 C63 1.528(6) . ?
C62 H62A 0.9800 . ?
C42 C43 1.536(6) . ?
C42 C44 1.537(5) . ?
C42 H42A 0.9800 . ?
C23 H23A 0.9300 . ?
C31 C29 1.535(5) . ?
C31 C30 1.539(6) . ?
C31 H31A 0.9800 . ?
C40 H40A 0.9300 . ?
C11 H11A 0.9300 . ?
C53 C54 1.358(6) . ?
C53 H53A 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C54 H54A 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C60 C59 1.469(6) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?

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
N3 Al3 N3 96.57(18) 2_657 . ?
N3 Al3 H3M 111.2(14) 2_657 . ?
N3 Al3 H3M 108.7(14) . . ?
N3 Al3 H3M 108.7(14) 2_657 2_657 ?
N3 Al3 H3M 111.2(14) . 2_657 ?
H3M Al3 H3M 118(3) . 2_657 ?
N1 Al1 N2 96.28(14) . . ?
N1 Al1 H1M 111.2(14) . . ?
N2 Al1 H1M 113.3(15) . . ?
N1 Al1 H1N 108.7(15) . . ?
N2 Al1 H1N 110.1(15) . . ?
H1M Al1 H1N 116(2) . . ?
N4 Al2 N4 97.00(18) 2_755 . ?
N4 Al2 H2M 108.2(16) 2_755 . ?
N4 Al2 H2M 110.7(16) . . ?
N4 Al2 H2M 110.7(16) 2_755 2_755 ?
N4 Al2 H2M 108.2(16) . 2_755 ?
H2M Al2 H2M 120(3) . 2_755 ?
C35 N3 C37 119.8(3) . . ?
C35 N3 Al3 124.8(2) . . ?
C37 N3 Al3 115.3(2) . . ?
C3 N2 C20 120.6(3) . . ?
C3 N2 Al1 124.8(2) . . ?
C20 N2 Al1 114.5(2) . . ?
C58 N4 C56 121.3(3) . . ?
C58 N4 Al2 124.3(2) . . ?
C56 N4 Al2 114.2(2) . . ?
C1 N1 C8 120.9(3) . . ?
C1 N1 Al1 124.4(2) . . ?
C8 N1 Al1 114.6(2) . . ?
C51 C56 C55 120.9(3) . . ?
C51 C56 N4 120.6(3) . . ?
C55 C56 N4 118.5(3) . . ?
N2 C3 C2 122.7(3) . . ?
N2 C3 C4 118.6(3) . . ?
C2 C3 C4 118.7(3) . . ?
N1 C1 C2 123.2(3) . . ?
N1 C1 C6 118.1(3) . . ?
C2 C1 C6 118.7(3) . . ?
N3 C35 C34 122.4(3) . . ?
N3 C35 C32 118.5(3) . . ?
C34 C35 C32 119.1(3) . . ?
C36 C37 C38 121.5(3) . . ?
C36 C37 N3 120.2(3) . . ?
C38 C37 N3 118.2(3) . . ?
C35 C34 C35 129.0(4) 2_657 . ?
C35 C34 H34 115.5 2_657 . ?
C35 C34 H34 115.5 . . ?
C24 C25 C20 117.8(3) . . ?
C24 C25 C26 120.0(3) . . ?
C20 C25 C26 122.2(3) . . ?
C39 C38 C37 117.7(3) . . ?
C39 C38 C46 119.0(3) . . ?
C37 C38 C46 123.3(3) . . ?
C54 C55 C56 118.3(3) . . ?
C54 C55 C62 118.8(3) . . ?
C56 C55 C62 122.9(3) . . ?
N4 C58 C57 122.7(4) . . ?
N4 C58 C59 118.3(3) . . ?
C57 C58 C59 119.0(4) . . ?
C51 C50 C48 110.6(3) . . ?
C51 C50 C49 112.4(3) . . ?
C48 C50 C49 110.4(3) . . ?
C51 C50 H50A 107.8 . . ?
C48 C50 H50A 107.8 . . ?
C49 C50 H50A 107.8 . . ?
C1 C2 C3 127.6(4) . . ?
C1 C2 H2A 116.2 . . ?
C3 C2 H2A 116.2 . . ?
C25 C20 C21 121.6(3) . . ?
C25 C20 N2 120.3(3) . . ?
C21 C20 N2 118.0(3) . . ?
C58 C57 C58 128.7(5) 2_755 . ?
C58 C57 H57 115.6 2_755 . ?
C58 C57 H57 115.6 . . ?
C9 C8 C13 120.9(3) . . ?
C9 C8 N1 119.6(3) . . ?
C13 C8 N1 119.3(3) . . ?
C10 C9 C8 117.8(3) . . ?
C10 C9 C18 119.2(3) . . ?
C8 C9 C18 123.0(3) . . ?
C37 C36 C41 117.8(3) . . ?
C37 C36 C42 122.2(3) . . ?
C41 C36 C42 120.0(3) . . ?
C11 C12 C13 121.8(4) . . ?
C11 C12 H12A 119.1 . . ?
C13 C12 H12A 119.1 . . ?
C23 C24 C25 121.4(3) . . ?
C23 C24 H24A 119.3 . . ?
C25 C24 H24A 119.3 . . ?
C7 C6 C1 118.3(3) . . ?
C7 C6 H6A 107.7 . . ?
C1 C6 H6A 107.7 . . ?
C7 C6 H6B 107.7 . . ?
C1 C6 H6B 107.7 . . ?
H6A C6 H6B 107.1 . . ?
C33 C32 C35 117.9(3) . . ?
C33 C32 H32A 107.8 . . ?
C35 C32 H32A 107.8 . . ?
C33 C32 H32B 107.8 . . ?
C35 C32 H32B 107.8 . . ?
H32A C32 H32B 107.2 . . ?
C25 C26 C27 111.4(3) . . ?
C25 C26 C28 112.6(3) . . ?
C27 C26 C28 109.3(3) . . ?
C25 C26 H26A 107.8 . . ?
C27 C26 H26A 107.8 . . ?
C28 C26 H26A 107.8 . . ?
C52 C51 C56 117.5(3) . . ?
C52 C51 C50 120.3(3) . . ?
C56 C51 C50 122.2(3) . . ?
C22 C21 C20 117.8(3) . . ?
C22 C21 C31 119.4(3) . . ?
C20 C21 C31 122.8(3) . . ?
C9 C18 C17 111.8(3) . . ?
C9 C18 C19 110.8(3) . . ?
C17 C18 C19 109.9(3) . . ?
C9 C18 H18A 108.1 . . ?
C17 C18 H18A 108.1 . . ?
C19 C18 H18A 108.1 . . ?
C38 C46 C45 111.2(3) . . ?
C38 C46 C47 112.4(3) . . ?
C45 C46 C47 110.8(3) . . ?
C38 C46 H46A 107.4 . . ?
C45 C46 H46A 107.4 . . ?
C47 C46 H46A 107.4 . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 H4A 107.6 . . ?
C3 C4 H4A 107.6 . . ?
C5 C4 H4B 107.6 . . ?
C3 C4 H4B 107.6 . . ?
H4A C4 H4B 107.0 . . ?
C11 C10 C9 122.1(4) . . ?
C11 C10 H10A 119.0 . . ?
C9 C10 H10A 119.0 . . ?
C12 C13 C8 118.0(3) . . ?
C12 C13 C15 119.1(3) . . ?
C8 C13 C15 122.8(3) . . ?
C40 C41 C36 121.4(4) . . ?
C40 C41 H41A 119.3 . . ?
C36 C41 H41A 119.3 . . ?
C40 C39 C38 121.3(4) . . ?
C40 C39 H39A 119.4 . . ?
C38 C39 H39A 119.4 . . ?
C13 C15 C14 111.9(4) . . ?
C13 C15 C16 111.9(3) . . ?
C14 C15 C16 110.0(3) . . ?
C13 C15 H15A 107.6 . . ?
C14 C15 H15A 107.6 . . ?
C16 C15 H15A 107.6 . . ?
C23 C22 C21 121.3(3) . . ?
C23 C22 H22A 119.3 . . ?
C21 C22 H22A 119.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C53 C52 C51 121.3(4) . . ?
C53 C52 H52A 119.4 . . ?
C51 C52 H52A 119.4 . . ?
C55 C62 C61 111.5(4) . . ?
C55 C62 C63 112.0(3) . . ?
C61 C62 C63 109.7(4) . . ?
C55 C62 H62A 107.8 . . ?
C61 C62 H62A 107.8 . . ?
C63 C62 H62A 107.8 . . ?
C36 C42 C43 110.8(3) . . ?
C36 C42 C44 111.4(3) . . ?
C43 C42 C44 109.9(3) . . ?
C36 C42 H42A 108.2 . . ?
C43 C42 H42A 108.2 . . ?
C44 C42 H42A 108.2 . . ?
C24 C23 C22 120.0(4) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C21 C31 C29 110.7(3) . . ?
C21 C31 C30 111.2(3) . . ?
C29 C31 C30 111.5(3) . . ?
C21 C31 H31A 107.7 . . ?
C29 C31 H31A 107.7 . . ?
C30 C31 H31A 107.7 . . ?
C39 C40 C41 120.3(4) . . ?
C39 C40 H40A 119.8 . . ?
C41 C40 H40A 119.8 . . ?
C12 C11 C10 119.4(4) . . ?
C12 C11 H11A 120.3 . . ?
C10 C11 H11A 120.3 . . ?
C54 C53 C52 120.8(4) . . ?
C54 C53 H53A 119.6 . . ?
C52 C53 H53A 119.6 . . ?
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 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C53 C54 C55 121.2(4) . . ?
C53 C54 H54A 119.4 . . ?
C55 C54 H54A 119.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
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 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
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 . . ?
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 . . ?
C31 C29 H29A 109.5 . . ?
C31 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C31 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C50 C48 H48A 109.5 . . ?
C50 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C50 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C60 C59 C58 118.4(4) . . ?
C60 C59 H59A 107.7 . . ?
C58 C59 H59A 107.7 . . ?
C60 C59 H59B 107.7 . . ?
C58 C59 H59B 107.7 . . ?
H59A C59 H59B 107.1 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?

_refine_diff_density_max         0.277
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.043


_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
