# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_150926a_0m
_database_code_depnum_ccdc_archive 'CCDC 1896692'
loop_
_audit_author_name
_audit_author_address
'Wei Yun'
;China
China
;
_audit_update_record             
;
2019-02-12 deposited with the CCDC.	2019-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H21 Al N4'
_chemical_formula_weight         368.41

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'

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

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

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

_cell_length_a                   8.2336(7)
_cell_length_b                   10.6080(9)
_cell_length_c                   21.7750(19)
_cell_angle_alpha                90
_cell_angle_beta                 98.4050(10)
_cell_angle_gamma                90
_cell_volume                     1881.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7106
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      27.05

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.122
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18216
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.891
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3440
_reflns_number_gt                2710
_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 SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (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)+(0.0450P)²+0.6892P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3440
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1053
_refine_ls_wR_factor_gt          0.0976
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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 0.24601(7) 0.32269(5) 0.04735(3) 0.04146(17) Uani 1 1 d . . . . .
C1 C 0.4299(2) 0.20487(19) 0.06968(11) 0.0536(5) Uani 1 1 d . . . . .
H1A H 0.503869 0.214070 0.039157 0.064 Uiso 1 1 calc R U . . .
H1B H 0.489331 0.231560 0.109302 0.064 Uiso 1 1 calc R U . . .
C2 C 0.0145(2) 0.28454(18) 0.14744(9) 0.0439(5) Uani 1 1 d . . . . .
C3 C 0.0620(2) 0.3707(2) 0.19516(9) 0.0506(5) Uani 1 1 d . . . . .
H3 H 0.141312 0.431463 0.191342 0.061 Uiso 1 1 calc R U . . .
C4 C -0.0110(3) 0.3636(2) 0.24790(10) 0.0629(6) Uani 1 1 d . . . . .
H4 H 0.018614 0.420891 0.279893 0.075 Uiso 1 1 calc R U . . .
C5 C -0.1295(3) 0.2714(3) 0.25435(12) 0.0710(7) Uani 1 1 d . . . . .
H5 H -0.174377 0.267081 0.291085 0.085 Uiso 1 1 calc R U . . .
C6 C -0.1798(3) 0.1886(2) 0.20815(12) 0.0666(7) Uani 1 1 d . . . . .
H6 H -0.259914 0.128986 0.212790 0.080 Uiso 1 1 calc R U . . .
C7 C -0.1096(2) 0.19384(19) 0.15305(10) 0.0516(5) Uani 1 1 d . . . . .
C8 C -0.1368(2) 0.1282(2) 0.09637(11) 0.0573(6) Uani 1 1 d . . . . .
H8 H -0.211695 0.063354 0.085804 0.069 Uiso 1 1 calc R U . . .
C9 C -0.0310(2) 0.17865(18) 0.05965(10) 0.0479(5) Uani 1 1 d . . . . .
C10 C -0.0095(3) 0.15956(18) -0.00395(10) 0.0519(5) Uani 1 1 d . . . . .
H10 H -0.078550 0.108337 -0.030866 0.062 Uiso 1 1 calc R U . . .
C11 C 0.4184(2) 0.52591(18) 0.13836(9) 0.0451(5) Uani 1 1 d . . . . .
C12 C 0.4788(3) 0.4605(2) 0.19237(10) 0.0557(5) Uani 1 1 d . . . . .
H12 H 0.454975 0.375507 0.196624 0.067 Uiso 1 1 calc R U . . .
C13 C 0.5742(3) 0.5243(2) 0.23902(11) 0.0616(6) Uani 1 1 d . . . . .
H13 H 0.616634 0.481290 0.275019 0.074 Uiso 1 1 calc R U . . .
C14 C 0.6092(3) 0.6521(2) 0.23397(11) 0.0640(6) Uani 1 1 d . . . . .
H14 H 0.674058 0.692731 0.266604 0.077 Uiso 1 1 calc R U . . .
C15 C 0.5499(3) 0.7182(2) 0.18196(11) 0.0617(6) Uani 1 1 d . . . . .
H15 H 0.572931 0.803662 0.179184 0.074 Uiso 1 1 calc R U . . .
C16 C 0.4536(2) 0.65625(18) 0.13256(10) 0.0491(5) Uani 1 1 d . . . . .
C17 C 0.3860(3) 0.68985(19) 0.07128(11) 0.0571(6) Uani 1 1 d . . . . .
H17 H 0.388427 0.769080 0.053148 0.068 Uiso 1 1 calc R U . . .
C18 C 0.3161(2) 0.58258(18) 0.04384(9) 0.0468(5) Uani 1 1 d . . . . .
C19 C 0.2500(2) 0.5516(2) -0.01889(10) 0.0511(5) Uani 1 1 d . . . . .
H19 H 0.234119 0.611732 -0.050266 0.061 Uiso 1 1 calc R U . . .
C20 C 0.3921(3) 0.0677(2) 0.07453(14) 0.0843(8) Uani 1 1 d . . . . .
H20A H 0.306268 0.056952 0.099560 0.126 Uiso 1 1 calc R U . . .
H20B H 0.488714 0.023855 0.093344 0.126 Uiso 1 1 calc R U . . .
H20C H 0.356983 0.034100 0.033812 0.126 Uiso 1 1 calc R U . . .
C21 C 0.1380(3) 0.3862(2) -0.08915(9) 0.0591(6) Uani 1 1 d . . . . .
H21A H 0.199671 0.412845 -0.121572 0.071 Uiso 1 1 calc R U . . .
H21B H 0.026307 0.416969 -0.099084 0.071 Uiso 1 1 calc R U . . .
C22 C 0.1395(3) 0.2425(2) -0.08358(10) 0.0616(6) Uani 1 1 d . . . . .
H22A H 0.053183 0.205339 -0.113152 0.074 Uiso 1 1 calc R U . . .
H22B H 0.244337 0.208390 -0.090803 0.074 Uiso 1 1 calc R U . . .
N1 N 0.06451(18) 0.27452(14) 0.08983(7) 0.0436(4) Uani 1 1 d . . . . .
N2 N 0.1117(2) 0.21832(16) -0.02053(8) 0.0503(4) Uani 1 1 d . . . . .
N3 N 0.2143(2) 0.43478(16) -0.02868(7) 0.0485(4) Uani 1 1 d . . . . .
N4 N 0.32906(19) 0.48164(14) 0.08438(7) 0.0455(4) Uani 1 1 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 N1 1.9376(16) . ?
Al1 N4 1.9492(16) . ?
Al1 C1 1.968(2) . ?
Al1 N3 2.0241(17) . ?
Al1 N2 2.0387(17) . ?
C1 C20 1.495(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N1 1.380(2) . ?
C2 C3 1.396(3) . ?
C2 C7 1.422(3) . ?
C3 C4 1.374(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.402(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.354(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.407(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.406(3) . ?
C8 C9 1.374(3) . ?
C8 H8 0.9300 . ?
C9 N1 1.390(2) . ?
C9 C10 1.436(3) . ?
C10 N2 1.272(3) . ?
C10 H10 0.9300 . ?
C11 N4 1.375(2) . ?
C11 C12 1.393(3) . ?
C11 C16 1.422(3) . ?
C12 C13 1.369(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.394(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.361(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.403(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.414(3) . ?
C17 C18 1.372(3) . ?
C17 H17 0.9300 . ?
C18 N4 1.382(2) . ?
C18 C19 1.433(3) . ?
C19 N3 1.284(3) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 N3 1.467(3) . ?
C21 C22 1.529(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 N2 1.447(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?

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 106.21(7) . . ?
N1 Al1 C1 109.48(8) . . ?
N4 Al1 C1 103.68(8) . . ?
N1 Al1 N3 121.96(7) . . ?
N4 Al1 N3 79.96(7) . . ?
C1 Al1 N3 125.28(8) . . ?
N1 Al1 N2 80.11(7) . . ?
N4 Al1 N2 152.88(7) . . ?
C1 Al1 N2 98.65(8) . . ?
N3 Al1 N2 74.61(7) . . ?
C20 C1 Al1 118.36(16) . . ?
C20 C1 H1A 107.7 . . ?
Al1 C1 H1A 107.7 . . ?
C20 C1 H1B 107.7 . . ?
Al1 C1 H1B 107.7 . . ?
H1A C1 H1B 107.1 . . ?
N1 C2 C3 129.67(17) . . ?
N1 C2 C7 109.85(18) . . ?
C3 C2 C7 120.39(19) . . ?
C4 C3 C2 118.5(2) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C3 C4 C5 121.2(2) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 121.3(2) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 119.3(2) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C6 C7 C8 134.1(2) . . ?
C6 C7 C2 119.3(2) . . ?
C8 C7 C2 106.50(18) . . ?
C9 C8 C7 106.54(18) . . ?
C9 C8 H8 126.7 . . ?
C7 C8 H8 126.7 . . ?
C8 C9 N1 111.88(19) . . ?
C8 C9 C10 133.18(19) . . ?
N1 C9 C10 114.72(17) . . ?
N2 C10 C9 114.64(18) . . ?
N2 C10 H10 122.7 . . ?
C9 C10 H10 122.7 . . ?
N4 C11 C12 129.19(18) . . ?
N4 C11 C16 110.29(17) . . ?
C12 C11 C16 120.46(19) . . ?
C13 C12 C11 118.4(2) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C12 C13 C14 121.7(2) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C15 C14 C13 120.9(2) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 119.4(2) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C17 134.9(2) . . ?
C15 C16 C11 119.1(2) . . ?
C17 C16 C11 105.76(18) . . ?
C18 C17 C16 106.50(17) . . ?
C18 C17 H17 126.8 . . ?
C16 C17 H17 126.8 . . ?
C17 C18 N4 112.09(18) . . ?
C17 C18 C19 133.01(19) . . ?
N4 C18 C19 114.48(17) . . ?
N3 C19 C18 115.19(18) . . ?
N3 C19 H19 122.4 . . ?
C18 C19 H19 122.4 . . ?
C1 C20 H20A 109.5 . . ?
C1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 C22 106.36(16) . . ?
N3 C21 H21A 110.5 . . ?
C22 C21 H21A 110.5 . . ?
N3 C21 H21B 110.5 . . ?
C22 C21 H21B 110.5 . . ?
H21A C21 H21B 108.6 . . ?
N2 C22 C21 104.56(17) . . ?
N2 C22 H22A 110.8 . . ?
C21 C22 H22A 110.8 . . ?
N2 C22 H22B 110.8 . . ?
C21 C22 H22B 110.8 . . ?
H22A C22 H22B 108.9 . . ?
C2 N1 C9 105.23(16) . . ?
C2 N1 Al1 140.08(13) . . ?
C9 N1 Al1 112.92(13) . . ?
C10 N2 C22 126.52(18) . . ?
C10 N2 Al1 115.16(14) . . ?
C22 N2 Al1 116.57(14) . . ?
C19 N3 C21 123.07(18) . . ?
C19 N3 Al1 115.60(14) . . ?
C21 N3 Al1 120.98(13) . . ?
C11 N4 C18 105.26(15) . . ?
C11 N4 Al1 139.52(13) . . ?
C18 N4 Al1 114.60(13) . . ?

_refine_diff_density_max         0.226
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.034

####################################################################### 
# 
# 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_190520a_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1917120'
loop_
_audit_author_name
_audit_author_address
'wei yun' 'Anhui Normal University'
_audit_update_record             
;
2019-05-20 deposited with the CCDC.	2019-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H29 Al N4 O'
_chemical_formula_weight         440.51

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

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

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

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

_cell_length_a                   12.669(3)
_cell_length_b                   12.633(3)
_cell_length_c                   15.592(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.711(3)
_cell_angle_gamma                90
_cell_volume                     2402.1(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3807
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.53

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.109
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18873
_diffrn_reflns_av_unetI/netI     0.0980
_diffrn_reflns_av_R_equivalents  0.0931
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.844
_diffrn_reflns_theta_max         27.664
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5536
_reflns_number_gt                2808
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (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)+(0.0792P)²+5.3324P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5536
_refine_ls_number_parameters     293
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1979
_refine_ls_R_factor_gt           0.1028
_refine_ls_wR_factor_ref         0.2734
_refine_ls_wR_factor_gt          0.2176
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.062
_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 0.27454(11) 0.49083(10) 0.33175(9) 0.0409(4) Uani 1 1 d . . . . .
C1 C 0.0672(6) 0.4518(7) 0.2076(4) 0.1029(17) Uani 1 1 d . U . . .
H1 H 0.105647 0.395962 0.184424 0.124 Uiso 1 1 calc R U . . .
C2 C 0.2174(4) 0.6535(4) 0.4630(3) 0.0469(12) Uani 1 1 d . . . . .
C3 C 0.1095(4) 0.6306(4) 0.4639(4) 0.0602(14) Uani 1 1 d . . . . .
H3 H 0.069574 0.578116 0.427379 0.072 Uiso 1 1 calc R U . . .
C4 C 0.0641(5) 0.6875(5) 0.5201(4) 0.0729(17) Uani 1 1 d . . . . .
H4 H -0.007403 0.673398 0.521558 0.087 Uiso 1 1 calc R U . . .
C5 C 0.1239(6) 0.7661(5) 0.5749(5) 0.0818(19) Uani 1 1 d . . . . .
H5 H 0.091982 0.802083 0.613518 0.098 Uiso 1 1 calc R U . . .
C6 C 0.2281(6) 0.7918(5) 0.5736(4) 0.0740(18) Uani 1 1 d . . . . .
H6 H 0.265875 0.845390 0.610118 0.089 Uiso 1 1 calc R U . . .
C7 C 0.2781(4) 0.7365(4) 0.5165(3) 0.0523(13) Uani 1 1 d . . . . .
C8 C 0.3797(5) 0.7409(4) 0.4950(3) 0.0576(14) Uani 1 1 d . . . . .
H8 H 0.437149 0.787463 0.518420 0.069 Uiso 1 1 calc R U . . .
C9 C 0.3767(4) 0.6627(3) 0.4324(3) 0.0435(11) Uani 1 1 d . . . . .
C10 C 0.4443(4) 0.6396(4) 0.3747(3) 0.0466(12) Uani 1 1 d . . . . .
H10 H 0.510540 0.674278 0.380228 0.056 Uiso 1 1 calc R U . . .
C11 C 0.2657(4) 0.3487(4) 0.4948(3) 0.0471(12) Uani 1 1 d . . . . .
C12 C 0.2533(4) 0.4156(5) 0.5624(4) 0.0590(14) Uani 1 1 d . . . . .
H12 H 0.254479 0.488698 0.555775 0.071 Uiso 1 1 calc R U . . .
C13 C 0.2392(5) 0.3710(5) 0.6401(4) 0.0717(17) Uani 1 1 d . . . . .
H13 H 0.230433 0.414990 0.685546 0.086 Uiso 1 1 calc R U . . .
C14 C 0.2379(5) 0.2614(6) 0.6510(5) 0.0770(19) Uani 1 1 d . . . . .
H14 H 0.228338 0.233400 0.703582 0.092 Uiso 1 1 calc R U . . .
C15 C 0.2505(5) 0.1942(5) 0.5853(5) 0.0746(18) Uani 1 1 d . . . . .
H15 H 0.249175 0.121252 0.592877 0.090 Uiso 1 1 calc R U . . .
C16 C 0.2655(4) 0.2376(4) 0.5064(4) 0.0548(14) Uani 1 1 d . . . . .
C17 C 0.2840(4) 0.1923(4) 0.4285(4) 0.0609(15) Uani 1 1 d . . . . .
H17 H 0.288799 0.120586 0.416581 0.073 Uiso 1 1 calc R U . . .
C18 C 0.2936(4) 0.2750(4) 0.3742(4) 0.0524(13) Uani 1 1 d . . . . .
C19 C 0.3184(4) 0.2807(4) 0.2900(3) 0.0541(13) Uani 1 1 d . . . . .
H19 H 0.333093 0.220739 0.260647 0.065 Uiso 1 1 calc R U . . .
C20 C 0.4620(4) 0.5586(4) 0.2413(3) 0.0518(13) Uani 1 1 d . . . . .
H20A H 0.535039 0.588620 0.261413 0.062 Uiso 1 1 calc R U . . .
H20B H 0.421022 0.601414 0.191742 0.062 Uiso 1 1 calc R U . . .
C21 C 0.4720(4) 0.4470(4) 0.2068(3) 0.0544(13) Uani 1 1 d . . . . .
C22 C 0.3596(5) 0.3921(4) 0.1797(3) 0.0585(14) Uani 1 1 d . . . . .
H22A H 0.307851 0.435957 0.137209 0.070 Uiso 1 1 calc R U . . .
H22B H 0.365965 0.325026 0.151220 0.070 Uiso 1 1 calc R U . . .
C23 C 0.5531(5) 0.3815(4) 0.2776(4) 0.0672(16) Uani 1 1 d . . . . .
H23A H 0.625720 0.409411 0.286207 0.101 Uiso 1 1 calc R U . . .
H23B H 0.551351 0.309218 0.258196 0.101 Uiso 1 1 calc R U . . .
H23C H 0.533167 0.384750 0.332693 0.101 Uiso 1 1 calc R U . . .
C24 C 0.5124(6) 0.4568(5) 0.1225(4) 0.0801(19) Uani 1 1 d . . . . .
H24A H 0.582249 0.491746 0.137019 0.120 Uiso 1 1 calc R U . . .
H24B H 0.460482 0.497161 0.078316 0.120 Uiso 1 1 calc R U . . .
H24C H 0.519607 0.387429 0.099463 0.120 Uiso 1 1 calc R U . . .
C25 C 0.0081(6) 0.3973(6) 0.2632(5) 0.1067(18) Uani 1 1 d . U . . .
H25A H 0.059741 0.364682 0.312779 0.160 Uiso 1 1 calc R U . . .
H25B H -0.038605 0.344035 0.228595 0.160 Uiso 1 1 calc R U . . .
H25C H -0.035584 0.447477 0.284754 0.160 Uiso 1 1 calc R U . . .
C26 C -0.0014(6) 0.5037(6) 0.1299(4) 0.1090(18) Uani 1 1 d . U . . .
H26A H -0.044958 0.556881 0.148121 0.163 Uiso 1 1 calc R U . . .
H26B H -0.048782 0.452454 0.093040 0.163 Uiso 1 1 calc R U . . .
H26C H 0.043733 0.536146 0.096823 0.163 Uiso 1 1 calc R U . . .
N1 N 0.2796(3) 0.6074(3) 0.4130(2) 0.0435(9) Uani 1 1 d . . . . .
N2 N 0.4088(3) 0.5681(3) 0.3146(2) 0.0436(9) Uani 1 1 d . . . . .
N3 N 0.3191(3) 0.3738(3) 0.2579(3) 0.0485(10) Uani 1 1 d . . . . .
N4 N 0.2823(3) 0.3730(3) 0.4126(3) 0.0452(10) Uani 1 1 d . . . . .
O1 O 0.1501(3) 0.5197(2) 0.2563(2) 0.0508(9) Uani 1 1 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 O1 1.731(3) . ?
Al1 N1 1.932(4) . ?
Al1 N4 1.936(4) . ?
Al1 N2 2.041(4) . ?
Al1 N3 2.046(4) . ?
C1 O1 1.409(7) . ?
C1 C26 1.443(9) . ?
C1 C25 1.462(9) . ?
C1 H1 0.9800 . ?
C2 N1 1.378(6) . ?
C2 C3 1.401(7) . ?
C2 C7 1.427(7) . ?
C3 C4 1.374(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.365(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.409(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.417(7) . ?
C8 C9 1.382(6) . ?
C8 H8 0.9300 . ?
C9 N1 1.377(6) . ?
C9 C10 1.430(7) . ?
C10 N2 1.292(6) . ?
C10 H10 0.9300 . ?
C11 N4 1.387(6) . ?
C11 C12 1.393(7) . ?
C11 C16 1.416(7) . ?
C12 C13 1.390(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.397(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.372(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.406(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.419(8) . ?
C17 C18 1.370(7) . ?
C17 H17 0.9300 . ?
C18 N4 1.400(6) . ?
C18 C19 1.432(7) . ?
C19 N3 1.278(6) . ?
C19 H19 0.9300 . ?
C20 N2 1.481(6) . ?
C20 C21 1.526(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C23 1.531(7) . ?
C21 C22 1.536(7) . ?
C21 C24 1.541(7) . ?
C22 N3 1.463(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 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
O1 Al1 N1 98.44(16) . . ?
O1 Al1 N4 118.73(17) . . ?
N1 Al1 N4 99.89(17) . . ?
O1 Al1 N2 116.62(16) . . ?
N1 Al1 N2 80.84(16) . . ?
N4 Al1 N2 123.80(17) . . ?
O1 Al1 N3 96.27(16) . . ?
N1 Al1 N3 162.75(17) . . ?
N4 Al1 N3 80.69(17) . . ?
N2 Al1 N3 84.56(16) . . ?
O1 C1 C26 111.6(6) . . ?
O1 C1 C25 113.1(6) . . ?
C26 C1 C25 115.0(6) . . ?
O1 C1 H1 105.4 . . ?
C26 C1 H1 105.4 . . ?
C25 C1 H1 105.4 . . ?
N1 C2 C3 128.8(5) . . ?
N1 C2 C7 110.0(4) . . ?
C3 C2 C7 121.2(5) . . ?
C4 C3 C2 118.5(5) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C3 C4 C5 120.8(6) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 121.9(6) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 119.6(6) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C6 C7 C8 136.2(5) . . ?
C6 C7 C2 118.1(5) . . ?
C8 C7 C2 105.7(4) . . ?
C9 C8 C7 106.6(4) . . ?
C9 C8 H8 126.7 . . ?
C7 C8 H8 126.7 . . ?
C8 C9 N1 111.7(4) . . ?
C8 C9 C10 133.2(5) . . ?
N1 C9 C10 114.2(4) . . ?
N2 C10 C9 116.7(4) . . ?
N2 C10 H10 121.6 . . ?
C9 C10 H10 121.6 . . ?
N4 C11 C12 129.9(4) . . ?
N4 C11 C16 110.1(5) . . ?
C12 C11 C16 120.0(5) . . ?
C13 C12 C11 118.8(5) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C12 C13 C14 121.1(6) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 121.0(6) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 118.9(6) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C15 C16 C11 120.2(6) . . ?
C15 C16 C17 133.2(5) . . ?
C11 C16 C17 106.5(5) . . ?
C18 C17 C16 106.5(5) . . ?
C18 C17 H17 126.8 . . ?
C16 C17 H17 126.8 . . ?
C17 C18 N4 112.0(5) . . ?
C17 C18 C19 133.0(5) . . ?
N4 C18 C19 114.9(4) . . ?
N3 C19 C18 115.6(4) . . ?
N3 C19 H19 122.2 . . ?
C18 C19 H19 122.2 . . ?
N2 C20 C21 116.4(4) . . ?
N2 C20 H20A 108.2 . . ?
C21 C20 H20A 108.2 . . ?
N2 C20 H20B 108.2 . . ?
C21 C20 H20B 108.2 . . ?
H20A C20 H20B 107.3 . . ?
C20 C21 C23 110.5(4) . . ?
C20 C21 C22 110.8(4) . . ?
C23 C21 C22 110.2(4) . . ?
C20 C21 C24 107.7(5) . . ?
C23 C21 C24 110.2(5) . . ?
C22 C21 C24 107.4(4) . . ?
N3 C22 C21 110.5(4) . . ?
N3 C22 H22A 109.6 . . ?
C21 C22 H22A 109.6 . . ?
N3 C22 H22B 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C1 C25 H25A 109.5 . . ?
C1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C1 C26 H26A 109.5 . . ?
C1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C2 N1 C9 105.9(4) . . ?
C2 N1 Al1 140.4(3) . . ?
C9 N1 Al1 113.6(3) . . ?
C10 N2 C20 118.4(4) . . ?
C10 N2 Al1 112.2(3) . . ?
C20 N2 Al1 129.2(3) . . ?
C19 N3 C22 120.9(4) . . ?
C19 N3 Al1 114.3(4) . . ?
C22 N3 Al1 124.5(3) . . ?
C11 N4 C18 105.0(4) . . ?
C11 N4 Al1 141.1(3) . . ?
C18 N4 Al1 113.2(3) . . ?
C1 O1 Al1 130.3(4) . . ?

_refine_diff_density_max         0.930
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_x
_database_code_depnum_ccdc_archive 'CCDC 1896694'
loop_
_audit_author_name
_audit_author_address
'wei yun' 'Anhui Normal University'
_audit_update_record             
;
2019-02-12 deposited with the CCDC.	2019-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H27 Al N4'
_chemical_formula_weight         410.48

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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

_cell_length_a                   19.113(5)
_cell_length_b                   12.042(3)
_cell_length_c                   19.188(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4416.2(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5931
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.29

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             1744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.111
_shelx_estimated_absorpt_T_min   0.977
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38619
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_av_R_equivalents  0.1643
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.123
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3896
_reflns_number_gt                2065
_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 SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (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)+(0.0400P)²+16.9947P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3896
_refine_ls_number_parameters     274
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1861
_refine_ls_R_factor_gt           0.1013
_refine_ls_wR_factor_ref         0.2237
_refine_ls_wR_factor_gt          0.1845
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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 0.37071(8) 0.49181(15) 0.11620(9) 0.0437(5) Uani 1 1 d . . . . .
C1 C 0.3117(3) 0.4644(6) 0.1984(3) 0.0629(19) Uani 1 1 d . . . . .
H1A H 0.289829 0.392679 0.190985 0.076 Uiso 1 1 calc R U . . .
H1B H 0.343523 0.455120 0.237404 0.076 Uiso 1 1 calc R U . . .
C2 C 0.3538(3) 0.3241(5) -0.0083(3) 0.0425(14) Uani 1 1 d . . . . .
C3 C 0.3954(3) 0.2323(5) 0.0057(3) 0.0520(16) Uani 1 1 d . . . . .
H3 H 0.420809 0.227701 0.046981 0.062 Uiso 1 1 calc R U . . .
C4 C 0.3983(3) 0.1479(5) -0.0430(4) 0.0604(18) Uani 1 1 d . . . . .
H4 H 0.426478 0.086373 -0.034487 0.072 Uiso 1 1 calc R U . . .
C5 C 0.3600(4) 0.1530(6) -0.1046(3) 0.0624(18) Uani 1 1 d . . . . .
H5 H 0.363078 0.094866 -0.136400 0.075 Uiso 1 1 calc R U . . .
C6 C 0.3185(3) 0.2407(6) -0.1190(3) 0.0600(17) Uani 1 1 d . . . . .
H6 H 0.293606 0.243758 -0.160661 0.072 Uiso 1 1 calc R U . . .
C7 C 0.3134(3) 0.3265(5) -0.0708(3) 0.0491(15) Uani 1 1 d . . . . .
C8 C 0.2768(3) 0.4277(5) -0.0689(3) 0.0536(16) Uani 1 1 d . . . . .
H8 H 0.245785 0.453811 -0.102388 0.064 Uiso 1 1 calc R U . . .
C9 C 0.2952(3) 0.4804(5) -0.0088(3) 0.0452(14) Uani 1 1 d . . . . .
C10 C 0.2812(3) 0.5878(5) 0.0165(3) 0.0529(16) Uani 1 1 d . . . . .
H10 H 0.250814 0.635614 -0.006635 0.064 Uiso 1 1 calc R U . . .
C11 C 0.4684(3) 0.2974(5) 0.1624(3) 0.0507(16) Uani 1 1 d . . . . .
C12 C 0.4251(4) 0.2127(6) 0.1848(3) 0.0677(19) Uani 1 1 d . . . . .
H12 H 0.376759 0.221867 0.185217 0.081 Uiso 1 1 calc R U . . .
C13 C 0.4545(5) 0.1155(6) 0.2063(4) 0.084(2) Uani 1 1 d . . . . .
H13 H 0.425841 0.058367 0.222049 0.100 Uiso 1 1 calc R U . . .
C14 C 0.5264(6) 0.0999(7) 0.2051(4) 0.089(3) Uani 1 1 d . . . . .
H14 H 0.545046 0.031668 0.218221 0.107 Uiso 1 1 calc R U . . .
C15 C 0.5702(4) 0.1834(7) 0.1849(4) 0.080(2) Uani 1 1 d . . . . .
H15 H 0.618323 0.172192 0.184987 0.097 Uiso 1 1 calc R U . . .
C16 C 0.5427(3) 0.2863(6) 0.1641(3) 0.0606(18) Uani 1 1 d . . . . .
C17 C 0.5705(3) 0.3883(6) 0.1432(3) 0.068(2) Uani 1 1 d . . . . .
H17 H 0.617483 0.407459 0.139975 0.082 Uiso 1 1 calc R U . . .
C18 C 0.5137(3) 0.4545(5) 0.1283(3) 0.0507(16) Uani 1 1 d . . . . .
C19 C 0.5074(3) 0.5701(6) 0.1165(3) 0.0618(18) Uani 1 1 d . . . . .
H19 H 0.546521 0.614803 0.109950 0.074 Uiso 1 1 calc R U . . .
C20 C 0.2551(4) 0.5402(7) 0.2232(4) 0.096(3) Uani 1 1 d . U . . .
H20A H 0.275640 0.606009 0.242691 0.145 Uiso 1 1 calc R U . . .
H20B H 0.227780 0.503196 0.258156 0.145 Uiso 1 1 calc R U . . .
H20C H 0.225627 0.560089 0.184701 0.145 Uiso 1 1 calc R U . . .
C21 C 0.3104(3) 0.7315(5) 0.0939(4) 0.0624(18) Uani 1 1 d . . . . .
H21A H 0.298619 0.736097 0.142977 0.075 Uiso 1 1 calc R U . . .
H21B H 0.274890 0.771241 0.067756 0.075 Uiso 1 1 calc R U . . .
C22 C 0.3819(4) 0.7851(5) 0.0814(3) 0.0541(16) Uani 1 1 d . . . . .
C23 C 0.4373(4) 0.7331(6) 0.1251(4) 0.073(2) Uani 1 1 d . . . . .
H23A H 0.426779 0.747623 0.173673 0.088 Uiso 1 1 calc R U . . .
H23B H 0.481598 0.768498 0.114513 0.088 Uiso 1 1 calc R U . . .
C24 C 0.3998(4) 0.7774(7) 0.0036(4) 0.091(3) Uani 1 1 d . . . . .
H24A H 0.439008 0.824531 -0.006409 0.137 Uiso 1 1 calc R U . . .
H24B H 0.360184 0.800902 -0.023454 0.137 Uiso 1 1 calc R U . . .
H24C H 0.411244 0.702058 -0.007957 0.137 Uiso 1 1 calc R U . . .
C25 C 0.3769(5) 0.9076(6) 0.0998(5) 0.104(3) Uani 1 1 d . . . . .
H25A H 0.367389 0.915290 0.148674 0.157 Uiso 1 1 calc R U . . .
H25B H 0.339906 0.941234 0.073438 0.157 Uiso 1 1 calc R U . . .
H25C H 0.420429 0.943502 0.088922 0.157 Uiso 1 1 calc R U . . .
N1 N 0.3423(2) 0.4189(4) 0.0299(2) 0.0392(11) Uani 1 1 d . . . . .
N2 N 0.3117(2) 0.6166(4) 0.0723(3) 0.0495(13) Uani 1 1 d . . . . .
N3 N 0.4452(3) 0.6102(4) 0.1153(3) 0.0576(14) Uani 1 1 d . . . . .
N4 N 0.4513(2) 0.4002(4) 0.1387(3) 0.0504(13) Uani 1 1 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 N4 1.943(5) . ?
Al1 N1 1.952(5) . ?
Al1 C1 1.967(6) . ?
Al1 N3 2.016(5) . ?
Al1 N2 2.058(5) . ?
C1 C20 1.493(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N1 1.376(7) . ?
C2 C3 1.388(8) . ?
C2 C7 1.426(8) . ?
C3 C4 1.383(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.351(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.406(8) . ?
C8 C9 1.362(8) . ?
C8 H8 0.9300 . ?
C9 N1 1.381(7) . ?
C9 C10 1.408(8) . ?
C10 N2 1.267(7) . ?
C10 H10 0.9300 . ?
C11 N4 1.359(7) . ?
C11 C12 1.382(8) . ?
C11 C16 1.427(8) . ?
C12 C13 1.363(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.387(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.364(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.403(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.397(9) . ?
C17 C18 1.376(8) . ?
C17 H17 0.9300 . ?
C18 N4 1.374(7) . ?
C18 C19 1.415(8) . ?
C19 N3 1.283(7) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 N2 1.445(7) . ?
C21 C22 1.530(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.488(9) . ?
C22 C25 1.519(9) . ?
C22 C24 1.533(9) . ?
C23 N3 1.499(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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
N4 Al1 N1 98.9(2) . . ?
N4 Al1 C1 100.4(3) . . ?
N1 Al1 C1 116.5(2) . . ?
N4 Al1 N3 81.0(2) . . ?
N1 Al1 N3 120.5(2) . . ?
C1 Al1 N3 122.0(3) . . ?
N4 Al1 N2 159.9(2) . . ?
N1 Al1 N2 80.1(2) . . ?
C1 Al1 N2 97.9(2) . . ?
N3 Al1 N2 82.4(2) . . ?
C20 C1 Al1 124.6(5) . . ?
C20 C1 H1A 106.2 . . ?
Al1 C1 H1A 106.2 . . ?
C20 C1 H1B 106.2 . . ?
Al1 C1 H1B 106.2 . . ?
H1A C1 H1B 106.4 . . ?
N1 C2 C3 130.5(5) . . ?
N1 C2 C7 110.1(5) . . ?
C3 C2 C7 119.3(5) . . ?
C4 C3 C2 118.5(6) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C3 C4 C5 121.4(6) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 121.2(6) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 119.0(6) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C6 C7 C8 134.1(6) . . ?
C6 C7 C2 120.5(6) . . ?
C8 C7 C2 105.4(5) . . ?
C9 C8 C7 107.3(5) . . ?
C9 C8 H8 126.3 . . ?
C7 C8 H8 126.3 . . ?
C8 C9 N1 111.9(5) . . ?
C8 C9 C10 132.1(6) . . ?
N1 C9 C10 115.5(5) . . ?
N2 C10 C9 117.0(6) . . ?
N2 C10 H10 121.5 . . ?
C9 C10 H10 121.5 . . ?
N4 C11 C12 129.2(6) . . ?
N4 C11 C16 109.4(6) . . ?
C12 C11 C16 121.3(6) . . ?
C13 C12 C11 118.7(7) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C12 C13 C14 121.4(8) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 120.8(8) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 120.1(7) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 135.7(7) . . ?
C17 C16 C11 106.8(6) . . ?
C15 C16 C11 117.5(7) . . ?
C18 C17 C16 105.6(6) . . ?
C18 C17 H17 127.2 . . ?
C16 C17 H17 127.2 . . ?
N4 C18 C17 112.2(6) . . ?
N4 C18 C19 114.7(6) . . ?
C17 C18 C19 132.1(7) . . ?
N3 C19 C18 116.9(6) . . ?
N3 C19 H19 121.6 . . ?
C18 C19 H19 121.6 . . ?
C1 C20 H20A 109.5 . . ?
C1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 110.1(5) . . ?
N2 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
N2 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C23 C22 C25 108.8(6) . . ?
C23 C22 C21 111.7(5) . . ?
C25 C22 C21 108.5(6) . . ?
C23 C22 C24 111.3(6) . . ?
C25 C22 C24 107.4(6) . . ?
C21 C22 C24 109.0(5) . . ?
C22 C23 N3 114.7(5) . . ?
C22 C23 H23A 108.6 . . ?
N3 C23 H23A 108.6 . . ?
C22 C23 H23B 108.6 . . ?
N3 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C2 N1 C9 105.2(4) . . ?
C2 N1 Al1 141.4(4) . . ?
C9 N1 Al1 113.4(4) . . ?
C10 N2 C21 119.7(5) . . ?
C10 N2 Al1 113.5(4) . . ?
C21 N2 Al1 126.3(4) . . ?
C19 N3 C23 117.6(5) . . ?
C19 N3 Al1 112.8(4) . . ?
C23 N3 Al1 128.7(4) . . ?
C11 N4 C18 105.9(5) . . ?
C11 N4 Al1 141.4(4) . . ?
C18 N4 Al1 112.7(4) . . ?

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 C2 C3 C4 -179.0(5) . . . . ?
C7 C2 C3 C4 2.5(8) . . . . ?
C2 C3 C4 C5 -0.8(9) . . . . ?
C3 C4 C5 C6 0.0(10) . . . . ?
C4 C5 C6 C7 -0.9(10) . . . . ?
C5 C6 C7 C8 179.4(6) . . . . ?
C5 C6 C7 C2 2.7(9) . . . . ?
N1 C2 C7 C6 177.8(5) . . . . ?
C3 C2 C7 C6 -3.5(8) . . . . ?
N1 C2 C7 C8 0.2(6) . . . . ?
C3 C2 C7 C8 178.9(5) . . . . ?
C6 C7 C8 C9 -177.0(7) . . . . ?
C2 C7 C8 C9 0.1(6) . . . . ?
C7 C8 C9 N1 -0.3(7) . . . . ?
C7 C8 C9 C10 172.0(6) . . . . ?
C8 C9 C10 N2 -173.3(6) . . . . ?
N1 C9 C10 N2 -1.2(8) . . . . ?
N4 C11 C12 C13 179.7(6) . . . . ?
C16 C11 C12 C13 -2.5(10) . . . . ?
C11 C12 C13 C14 -0.9(11) . . . . ?
C12 C13 C14 C15 2.6(12) . . . . ?
C13 C14 C15 C16 -0.9(12) . . . . ?
C14 C15 C16 C17 177.4(8) . . . . ?
C14 C15 C16 C11 -2.4(10) . . . . ?
N4 C11 C16 C17 2.4(7) . . . . ?
C12 C11 C16 C17 -175.7(6) . . . . ?
N4 C11 C16 C15 -177.7(5) . . . . ?
C12 C11 C16 C15 4.1(9) . . . . ?
C15 C16 C17 C18 178.7(7) . . . . ?
C11 C16 C17 C18 -1.5(7) . . . . ?
C16 C17 C18 N4 0.0(7) . . . . ?
C16 C17 C18 C19 167.5(7) . . . . ?
N4 C18 C19 N3 -1.5(9) . . . . ?
C17 C18 C19 N3 -168.7(7) . . . . ?
N2 C21 C22 C23 -64.1(7) . . . . ?
N2 C21 C22 C25 176.0(6) . . . . ?
N2 C21 C22 C24 59.4(7) . . . . ?
C25 C22 C23 N3 176.7(6) . . . . ?
C21 C22 C23 N3 57.0(7) . . . . ?
C24 C22 C23 N3 -65.1(8) . . . . ?
C3 C2 N1 C9 -178.9(6) . . . . ?
C7 C2 N1 C9 -0.3(6) . . . . ?
C3 C2 N1 Al1 2.3(10) . . . . ?
C7 C2 N1 Al1 -179.1(4) . . . . ?
C8 C9 N1 C2 0.4(6) . . . . ?
C10 C9 N1 C2 -173.3(5) . . . . ?
C8 C9 N1 Al1 179.6(4) . . . . ?
C10 C9 N1 Al1 5.9(6) . . . . ?
C9 C10 N2 C21 168.1(5) . . . . ?
C9 C10 N2 Al1 -3.8(7) . . . . ?
C22 C21 N2 C10 -105.9(6) . . . . ?
C22 C21 N2 Al1 64.9(7) . . . . ?
C18 C19 N3 C23 161.5(6) . . . . ?
C18 C19 N3 Al1 -8.9(8) . . . . ?
C22 C23 N3 C19 141.9(6) . . . . ?
C22 C23 N3 Al1 -49.4(8) . . . . ?
C12 C11 N4 C18 175.6(6) . . . . ?
C16 C11 N4 C18 -2.4(7) . . . . ?
C12 C11 N4 Al1 -3.9(11) . . . . ?
C16 C11 N4 Al1 178.1(5) . . . . ?
C17 C18 N4 C11 1.5(7) . . . . ?
C19 C18 N4 C11 -168.3(5) . . . . ?
C17 C18 N4 Al1 -178.9(4) . . . . ?
C19 C18 N4 Al1 11.4(7) . . . . ?

_refine_diff_density_max         0.587
_refine_diff_density_min         -0.364
_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_test_0m
_database_code_depnum_ccdc_archive 'CCDC 1896693'
loop_
_audit_author_name
_audit_author_address
'wei yun' 'Anhui Normal University'
_audit_update_record             
;
2019-02-12 deposited with the CCDC.	2019-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H23 Al N4'
_chemical_formula_weight         382.43

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'

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

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

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

_cell_length_a                   10.2661(8)
_cell_length_b                   19.6527(15)
_cell_length_c                   10.5001(8)
_cell_angle_alpha                90
_cell_angle_beta                 107.0040(10)
_cell_angle_gamma                90
_cell_volume                     2025.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6335
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      26.04

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.116
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15006
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.073
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3702
_reflns_number_gt                2940
_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 SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (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)+(0.0582P)²+0.6525P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3702
_refine_ls_number_parameters     274
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1277
_refine_ls_wR_factor_gt          0.1182
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001

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 0.14578(6) 0.13192(3) 0.49674(6) 0.05006(19) Uani 1 1 d D . . . .
C1 C 0.2792(6) 0.2066(4) 0.5381(12) 0.0694(16) Uani 0.765(12) 1 d D U P A 1
H1A H 0.287729 0.224038 0.454486 0.083 Uiso 0.765(12) 1 calc R U P A 1
H1B H 0.241715 0.242878 0.579192 0.083 Uiso 0.765(12) 1 calc R U P A 1
C2 C -0.0779(2) 0.13570(10) 0.2212(2) 0.0531(5) Uani 1 1 d . . . . .
C3 C -0.0243(2) 0.10200(12) 0.1312(2) 0.0656(6) Uani 1 1 d . . . . .
H3 H 0.062270 0.082863 0.158408 0.079 Uiso 1 1 calc R U . . .
C4 C -0.1038(3) 0.09789(14) 0.0002(2) 0.0787(7) Uani 1 1 d . . . . .
H4 H -0.070296 0.074740 -0.060830 0.094 Uiso 1 1 calc R U . . .
C5 C -0.2322(3) 0.12729(15) -0.0431(3) 0.0844(8) Uani 1 1 d . . . . .
H5 H -0.281445 0.124907 -0.132712 0.101 Uiso 1 1 calc R U . . .
C6 C -0.2867(3) 0.15942(14) 0.0436(3) 0.0793(7) Uani 1 1 d . . . . .
H6 H -0.373387 0.178390 0.014004 0.095 Uiso 1 1 calc R U . . .
C7 C -0.2108(2) 0.16379(11) 0.1788(2) 0.0617(5) Uani 1 1 d . . . . .
C8 C -0.2364(2) 0.19104(12) 0.2931(2) 0.0689(6) Uani 1 1 d . . . . .
H8 H -0.315471 0.212801 0.297275 0.083 Uiso 1 1 calc R U . . .
C9 C -0.1224(2) 0.17928(10) 0.3967(2) 0.0588(5) Uani 1 1 d . . . . .
C10 C -0.0908(3) 0.19113(11) 0.5370(2) 0.0656(6) Uani 1 1 d . . . . .
H10 H -0.152565 0.211827 0.574244 0.079 Uiso 1 1 calc R U . . .
C11 C 0.3094(2) 0.06659(11) 0.3190(2) 0.0574(5) Uani 1 1 d . . . . .
C12 C 0.3286(3) 0.11895(13) 0.2358(2) 0.0752(7) Uani 1 1 d . . . . .
H12 H 0.286521 0.160936 0.234772 0.090 Uiso 1 1 calc R U . . .
C13 C 0.4104(3) 0.10715(15) 0.1563(3) 0.0823(6) Uani 1 1 d . U . . .
H13 H 0.424286 0.141684 0.101111 0.099 Uiso 1 1 calc R U . . .
C14 C 0.4731(3) 0.04479(15) 0.1563(3) 0.0824(5) Uani 1 1 d . U . . .
H14 H 0.528667 0.038493 0.101489 0.099 Uiso 1 1 calc R U . . .
C15 C 0.4554(3) -0.00757(15) 0.2345(3) 0.0812(5) Uani 1 1 d . U . . .
H15 H 0.497699 -0.049233 0.232598 0.097 Uiso 1 1 calc R U . . .
C16 C 0.3713(2) 0.00230(11) 0.3193(2) 0.0638(6) Uani 1 1 d . . . . .
C17 C 0.3347(2) -0.03703(11) 0.4158(3) 0.0693(6) Uani 1 1 d . . . . .
H17 H 0.359245 -0.081912 0.438970 0.083 Uiso 1 1 calc R U . . .
C18 C 0.2555(2) 0.00415(10) 0.4688(2) 0.0549(5) Uani 1 1 d . . . . .
C19 C 0.2096(2) -0.00123(10) 0.5840(2) 0.0594(5) Uani 1 1 d . . . . .
H19 H 0.216824 -0.041727 0.631405 0.071 Uiso 1 1 calc R U . . .
C20 C 0.4202(5) 0.1913(3) 0.6268(9) 0.119(2) Uani 0.765(12) 1 d D U P A 1
H20A H 0.416583 0.182919 0.715813 0.178 Uiso 0.765(12) 1 calc R U P A 1
H20B H 0.478645 0.229434 0.627048 0.178 Uiso 0.765(12) 1 calc R U P A 1
H20C H 0.455195 0.151773 0.594229 0.178 Uiso 0.765(12) 1 calc R U P A 1
C21 C 0.0648(3) 0.17784(14) 0.7535(2) 0.0827(8) Uani 1 1 d . . . . .
H21A H -0.015936 0.177289 0.783562 0.099 Uiso 1 1 calc R U . . .
H21B H 0.111811 0.220633 0.780718 0.099 Uiso 1 1 calc R U . . .
C22 C 0.1567(3) 0.11961(14) 0.8156(2) 0.0790(7) Uani 1 1 d . . . . .
H22A H 0.155223 0.114203 0.907006 0.095 Uiso 1 1 calc R U . . .
H22B H 0.249244 0.130708 0.817362 0.095 Uiso 1 1 calc R U . . .
C23 C 0.1170(3) 0.05295(13) 0.7432(2) 0.0723(6) Uani 1 1 d . . . . .
H23A H 0.161253 0.015689 0.800073 0.087 Uiso 1 1 calc R U . . .
H23B H 0.019253 0.046609 0.721924 0.087 Uiso 1 1 calc R U . . .
C1' C 0.283(2) 0.2053(13) 0.556(4) 0.075(4) Uani 0.235(12) 1 d D U P A 2
H1'1 H 0.240286 0.246991 0.513871 0.090 Uiso 0.235(12) 1 calc R U P A 2
H1'2 H 0.298329 0.210782 0.650637 0.090 Uiso 0.235(12) 1 calc R U P A 2
C20' C 0.4208(15) 0.2010(9) 0.532(3) 0.098(4) Uani 0.235(12) 1 d D U P A 2
H20D H 0.447243 0.154152 0.531908 0.148 Uiso 0.235(12) 1 calc R U P A 2
H20E H 0.486566 0.224810 0.601883 0.148 Uiso 0.235(12) 1 calc R U P A 2
H20F H 0.416422 0.221311 0.447862 0.148 Uiso 0.235(12) 1 calc R U P A 2
N1 N -0.02178(17) 0.14562(8) 0.35733(16) 0.0510(4) Uani 1 1 d . . . . .
N2 N 0.0254(2) 0.17195(9) 0.60768(17) 0.0616(5) Uani 1 1 d . . . . .
N3 N 0.15759(17) 0.05257(8) 0.61942(16) 0.0556(4) Uani 1 1 d . . . . .
N4 N 0.23681(17) 0.06746(8) 0.40990(17) 0.0546(4) Uani 1 1 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 N1 1.9239(18) . ?
Al1 N4 1.9513(17) . ?
Al1 C1 1.967(5) . ?
Al1 C1' 1.981(15) . ?
Al1 N3 2.0036(17) . ?
Al1 N2 2.0843(18) . ?
C1 C20 1.505(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 N1 1.390(2) . ?
C2 C3 1.393(3) . ?
C2 C7 1.417(3) . ?
C3 C4 1.381(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.356(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.409(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.407(3) . ?
C8 C9 1.364(3) . ?
C8 H8 0.9300 . ?
C9 N1 1.387(3) . ?
C9 C10 1.432(3) . ?
C10 N2 1.264(3) . ?
C10 H10 0.9300 . ?
C11 N4 1.372(2) . ?
C11 C12 1.400(3) . ?
C11 C16 1.414(3) . ?
C12 C13 1.366(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.384(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.362(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.422(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.410(3) . ?
C17 C18 1.375(3) . ?
C17 H17 0.9300 . ?
C18 N4 1.378(2) . ?
C18 C19 1.425(3) . ?
C19 N3 1.287(3) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 N2 1.469(3) . ?
C21 C22 1.505(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.510(3) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 N3 1.476(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C1' C20' 1.512(18) . ?
C1' H1'1 0.9700 . ?
C1' H1'2 0.9700 . ?
C20' H20D 0.9600 . ?
C20' H20E 0.9600 . ?
C20' H20F 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
N1 Al1 N4 100.32(7) . . ?
N1 Al1 C1 118.3(3) . . ?
N4 Al1 C1 100.9(3) . . ?
N1 Al1 C1' 122.0(12) . . ?
N4 Al1 C1' 103.0(8) . . ?
N1 Al1 N3 118.08(7) . . ?
N4 Al1 N3 81.26(7) . . ?
C1 Al1 N3 122.1(3) . . ?
C1' Al1 N3 117.5(13) . . ?
N1 Al1 N2 80.11(7) . . ?
N4 Al1 N2 161.69(7) . . ?
C1 Al1 N2 94.8(3) . . ?
C1' Al1 N2 91.9(8) . . ?
N3 Al1 N2 82.46(7) . . ?
C20 C1 Al1 118.0(5) . . ?
C20 C1 H1A 107.8 . . ?
Al1 C1 H1A 107.8 . . ?
C20 C1 H1B 107.8 . . ?
Al1 C1 H1B 107.8 . . ?
H1A C1 H1B 107.1 . . ?
N1 C2 C3 129.6(2) . . ?
N1 C2 C7 109.88(18) . . ?
C3 C2 C7 120.5(2) . . ?
C4 C3 C2 117.9(2) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C3 C4 C5 122.0(2) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 120.9(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 119.3(3) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C8 C7 C6 134.2(2) . . ?
C8 C7 C2 106.42(19) . . ?
C6 C7 C2 119.4(2) . . ?
C9 C8 C7 106.6(2) . . ?
C9 C8 H8 126.7 . . ?
C7 C8 H8 126.7 . . ?
C8 C9 N1 112.5(2) . . ?
C8 C9 C10 132.5(2) . . ?
N1 C9 C10 114.8(2) . . ?
N2 C10 C9 116.47(19) . . ?
N2 C10 H10 121.8 . . ?
C9 C10 H10 121.8 . . ?
N4 C11 C12 129.0(2) . . ?
N4 C11 C16 110.17(19) . . ?
C12 C11 C16 120.9(2) . . ?
C13 C12 C11 118.7(2) . . ?
C13 C12 H12 120.7 . . ?
C11 C12 H12 120.7 . . ?
C12 C13 C14 121.3(3) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 121.7(2) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 119.1(3) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C17 C16 C11 106.10(19) . . ?
C17 C16 C15 135.5(2) . . ?
C11 C16 C15 118.4(2) . . ?
C18 C17 C16 106.38(19) . . ?
C18 C17 H17 126.8 . . ?
C16 C17 H17 126.8 . . ?
C17 C18 N4 111.76(19) . . ?
C17 C18 C19 133.0(2) . . ?
N4 C18 C19 114.27(17) . . ?
N3 C19 C18 116.90(18) . . ?
N3 C19 H19 121.6 . . ?
C18 C19 H19 121.6 . . ?
C1 C20 H20A 109.5 . . ?
C1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 109.8(2) . . ?
N2 C21 H21A 109.7 . . ?
C22 C21 H21A 109.7 . . ?
N2 C21 H21B 109.7 . . ?
C22 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C21 C22 C23 113.5(2) . . ?
C21 C22 H22A 108.9 . . ?
C23 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
C23 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
N3 C23 C22 110.10(18) . . ?
N3 C23 H23A 109.6 . . ?
C22 C23 H23A 109.6 . . ?
N3 C23 H23B 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.2 . . ?
C20' C1' Al1 121.5(16) . . ?
C20' C1' H1'1 107.0 . . ?
Al1 C1' H1'1 106.9 . . ?
C20' C1' H1'2 107.0 . . ?
Al1 C1' H1'2 107.0 . . ?
H1'1 C1' H1'2 106.7 . . ?
C1' C20' H20D 109.5 . . ?
C1' C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C1' C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C9 N1 C2 104.61(17) . . ?
C9 N1 Al1 114.70(14) . . ?
C2 N1 Al1 140.59(14) . . ?
C10 N2 C21 120.9(2) . . ?
C10 N2 Al1 113.37(15) . . ?
C21 N2 Al1 125.76(17) . . ?
C19 N3 C23 120.40(18) . . ?
C19 N3 Al1 113.94(14) . . ?
C23 N3 Al1 125.62(14) . . ?
C11 N4 C18 105.57(16) . . ?
C11 N4 Al1 139.90(14) . . ?
C18 N4 Al1 113.53(13) . . ?

_refine_diff_density_max         0.315
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.037

####################################################################### 
# 
# 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_160227b
_database_code_depnum_ccdc_archive 'CCDC 1896706'
loop_
_audit_author_name
_audit_author_address
'wei yun' 'Anhui Normal University'
_audit_update_record             
;
2019-08-12 deposited with the CCDC.	2019-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26.50 H28 Al Cl N4'
_chemical_formula_weight         464.96

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'
Cl Cl 0.1484 0.1585 '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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   9.877(3)
_cell_length_b                   19.118(6)
_cell_length_c                   13.864(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.002(4)
_cell_angle_gamma                90
_cell_volume                     2460.0(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8128
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      24.25

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_F_000             980
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.213
_shelx_estimated_absorpt_T_min   0.953
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27603
_diffrn_reflns_av_unetI/netI     0.1064
_diffrn_reflns_av_R_equivalents  0.1130
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.563
_diffrn_reflns_theta_max         27.591
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10977
_reflns_number_gt                7293
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_max     0.947
_reflns_Friedel_fraction_full    0.998

_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 SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (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)+(0.0874P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2430 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(8)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         10977
_refine_ls_number_parameters     616
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1060
_refine_ls_R_factor_gt           0.0685
_refine_ls_wR_factor_ref         0.1795
_refine_ls_wR_factor_gt          0.1554
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.004
_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 0.75302(15) 0.41768(8) 0.79331(11) 0.0412(4) Uani 1 1 d . . . . .
Al2 Al 0.77284(14) 0.66343(8) 0.29888(11) 0.0406(4) Uani 1 1 d . . . . .
C1 C 0.8812(6) 0.3400(3) 0.8622(5) 0.0597(15) Uani 1 1 d . . . . .
H1A H 0.957449 0.336452 0.833136 0.072 Uiso 1 1 calc R U . . .
H1B H 0.925997 0.351903 0.934160 0.072 Uiso 1 1 calc R U . . .
C2 C 0.6418(6) 0.4007(3) 0.5530(4) 0.0502(13) Uani 1 1 d . . . . .
C3 C 0.7458(7) 0.4279(4) 0.5190(4) 0.0611(15) Uani 1 1 d . . . . .
H3 H 0.826853 0.449374 0.564939 0.073 Uiso 1 1 calc R U . . .
C4 C 0.7294(8) 0.4233(4) 0.4159(5) 0.0748(18) Uani 1 1 d . . . . .
H4 H 0.798985 0.441951 0.392031 0.090 Uiso 1 1 calc R U . . .
C5 C 0.6066(9) 0.3903(4) 0.3477(5) 0.081(2) Uani 1 1 d . . . . .
H5 H 0.597379 0.386662 0.278808 0.097 Uiso 1 1 calc R U . . .
C6 C 0.5016(8) 0.3638(4) 0.3790(5) 0.0721(19) Uani 1 1 d . . . . .
H6 H 0.420844 0.342638 0.332357 0.086 Uiso 1 1 calc R U . . .
C7 C 0.5166(6) 0.3687(3) 0.4833(5) 0.0592(15) Uani 1 1 d . . . . .
C8 C 0.4302(6) 0.3478(4) 0.5409(5) 0.0644(17) Uani 1 1 d . . . . .
H8 H 0.340657 0.326026 0.516412 0.077 Uiso 1 1 calc R U . . .
C9 C 0.5057(5) 0.3662(3) 0.6403(4) 0.0541(14) Uani 1 1 d . . . . .
C10 C 0.4710(5) 0.3598(3) 0.7324(4) 0.0517(13) Uani 1 1 d . . . . .
H10 H 0.384669 0.341050 0.733529 0.062 Uiso 1 1 calc R U . . .
C11 C 1.0026(5) 0.5043(3) 0.7604(4) 0.0474(13) Uani 1 1 d . . . . .
C12 C 1.0723(6) 0.4598(4) 0.7130(4) 0.0566(15) Uani 1 1 d . . . . .
H12 H 1.039244 0.414346 0.695914 0.068 Uiso 1 1 calc R U . . .
C13 C 1.1888(6) 0.4832(4) 0.6919(5) 0.0667(18) Uani 1 1 d . . . . .
H13 H 1.235501 0.453121 0.660855 0.080 Uiso 1 1 calc R U . . .
C14 C 1.2406(7) 0.5520(5) 0.7161(5) 0.075(2) Uani 1 1 d . . . . .
H14 H 1.318748 0.567289 0.698915 0.091 Uiso 1 1 calc R U . . .
C15 C 1.1769(6) 0.5957(4) 0.7643(5) 0.0671(18) Uani 1 1 d . . . . .
H15 H 1.212920 0.640674 0.781469 0.080 Uiso 1 1 calc R U . . .
C16 C 1.0565(6) 0.5736(4) 0.7885(4) 0.0541(14) Uani 1 1 d . . . . .
C17 C 0.9702(6) 0.6031(3) 0.8385(4) 0.0536(14) Uani 1 1 d . . . . .
H17 H 0.978946 0.647755 0.866567 0.064 Uiso 1 1 calc R U . . .
C18 C 0.8695(5) 0.5534(3) 0.8384(4) 0.0458(12) Uani 1 1 d . . . . .
C19 C 0.7634(6) 0.5504(3) 0.8868(4) 0.0474(12) Uani 1 1 d . . . . .
H19 H 0.739548 0.588951 0.918670 0.057 Uiso 1 1 calc R U . . .
C20 C 0.8117(8) 0.2690(4) 0.8554(8) 0.086(2) Uani 1 1 d . . . . .
H20A H 0.732355 0.271985 0.880287 0.130 Uiso 1 1 calc R U . . .
H20B H 0.881260 0.236132 0.896476 0.130 Uiso 1 1 calc R U . . .
H20C H 0.777443 0.253594 0.785292 0.130 Uiso 1 1 calc R U . . .
C21 C 0.5565(5) 0.3975(3) 0.9107(4) 0.0466(12) Uani 1 1 d . . . . .
H21 H 0.636203 0.373794 0.963113 0.056 Uiso 1 1 calc R U . . .
C22 C 0.4208(6) 0.3799(3) 0.9308(5) 0.0593(15) Uani 1 1 d . . . . .
H22A H 0.402904 0.329936 0.923022 0.071 Uiso 1 1 calc R U . . .
H22B H 0.339746 0.403943 0.881913 0.071 Uiso 1 1 calc R U . . .
C23 C 0.4365(8) 0.4021(4) 1.0391(5) 0.0690(18) Uani 1 1 d . . . . .
H23A H 0.510135 0.373704 1.087570 0.083 Uiso 1 1 calc R U . . .
H23B H 0.346394 0.393769 1.050626 0.083 Uiso 1 1 calc R U . . .
C24 C 0.4769(8) 0.4790(4) 1.0590(6) 0.0734(19) Uani 1 1 d . . . . .
H24A H 0.396637 0.507624 1.018148 0.088 Uiso 1 1 calc R U . . .
H24B H 0.494373 0.489438 1.130723 0.088 Uiso 1 1 calc R U . . .
C25 C 0.6102(7) 0.4983(3) 1.0332(5) 0.0610(15) Uani 1 1 d . . . . .
H25A H 0.627431 0.548245 1.041302 0.073 Uiso 1 1 calc R U . . .
H25B H 0.693898 0.474202 1.079161 0.073 Uiso 1 1 calc R U . . .
C26 C 0.5855(5) 0.4770(3) 0.9228(4) 0.0441(12) Uani 1 1 d . . . . .
H26 H 0.499398 0.501341 0.878467 0.053 Uiso 1 1 calc R U . . .
C27 C 0.8702(6) 0.7545(3) 0.3377(4) 0.0524(13) Uani 1 1 d . . . . .
H27A H 0.856532 0.781503 0.275838 0.063 Uiso 1 1 calc R U . . .
H27B H 0.824501 0.779898 0.378893 0.063 Uiso 1 1 calc R U . . .
C28 C 0.6787(5) 0.6952(3) 0.0635(4) 0.0409(11) Uani 1 1 d . . . . .
C29 C 0.8012(6) 0.7206(3) 0.0487(4) 0.0487(12) Uani 1 1 d . . . . .
H29 H 0.887589 0.723877 0.103445 0.058 Uiso 1 1 calc R U . . .
C30 C 0.7937(7) 0.7411(3) -0.0485(5) 0.0566(14) Uani 1 1 d . . . . .
H30 H 0.875623 0.757618 -0.059728 0.068 Uiso 1 1 calc R U . . .
C31 C 0.6611(7) 0.7369(3) -0.1310(5) 0.0607(15) Uani 1 1 d . . . . .
H31 H 0.657297 0.750686 -0.196265 0.073 Uiso 1 1 calc R U . . .
C32 C 0.5407(7) 0.7136(3) -0.1173(4) 0.0566(15) Uani 1 1 d . . . . .
H32 H 0.454865 0.711233 -0.172631 0.068 Uiso 1 1 calc R U . . .
C33 C 0.5446(6) 0.6926(3) -0.0186(4) 0.0485(13) Uani 1 1 d . . . . .
C34 C 0.4418(5) 0.6702(3) 0.0239(4) 0.0503(13) Uani 1 1 d . . . . .
H34 H 0.343711 0.663748 -0.010428 0.060 Uiso 1 1 calc R U . . .
C35 C 0.5159(5) 0.6598(3) 0.1273(4) 0.0449(11) Uani 1 1 d . . . . .
C36 C 0.4702(5) 0.6425(3) 0.2108(4) 0.0478(12) Uani 1 1 d . . . . .
H36 H 0.375548 0.630466 0.202149 0.057 Uiso 1 1 calc R U . . .
C37 C 0.9980(5) 0.5623(3) 0.2598(4) 0.0441(12) Uani 1 1 d . . . . .
C38 C 0.9855(6) 0.5674(3) 0.1567(4) 0.0561(14) Uani 1 1 d . . . . .
H38 H 0.911182 0.592965 0.110658 0.067 Uiso 1 1 calc R U . . .
C39 C 1.0841(7) 0.5342(4) 0.1251(6) 0.0720(18) Uani 1 1 d . . . . .
H39 H 1.077540 0.538168 0.056743 0.086 Uiso 1 1 calc R U . . .
C40 C 1.1947(7) 0.4944(4) 0.1914(6) 0.077(2) Uani 1 1 d . . . . .
H40 H 1.260098 0.472089 0.166800 0.092 Uiso 1 1 calc R U . . .
C41 C 1.2080(7) 0.4879(4) 0.2908(6) 0.0710(18) Uani 1 1 d . . . . .
H41 H 1.282557 0.461420 0.335052 0.085 Uiso 1 1 calc R U . . .
C42 C 1.1095(6) 0.5210(3) 0.3270(5) 0.0510(13) Uani 1 1 d . . . . .
C43 C 1.0925(6) 0.5245(4) 0.4245(5) 0.0597(15) Uani 1 1 d . . . . .
H43 H 1.149829 0.502735 0.484537 0.072 Uiso 1 1 calc R U . . .
C44 C 0.9766(6) 0.5658(3) 0.4129(4) 0.0505(13) Uani 1 1 d . . . . .
C45 C 0.9044(5) 0.5867(3) 0.4813(4) 0.0500(13) Uani 1 1 d . . . . .
H45 H 0.931014 0.570585 0.548536 0.060 Uiso 1 1 calc R U . . .
C46 C 1.0295(8) 0.7493(5) 0.3970(9) 0.115(3) Uani 1 1 d . . . . .
H46A H 1.043929 0.728070 0.462555 0.172 Uiso 1 1 calc R U . . .
H46B H 1.071141 0.795258 0.406972 0.172 Uiso 1 1 calc R U . . .
H46C H 1.074758 0.721225 0.359291 0.172 Uiso 1 1 calc R U . . .
C47 C 0.6851(5) 0.6472(3) 0.4815(4) 0.0474(12) Uani 1 1 d . . . . .
H47 H 0.681930 0.698351 0.485169 0.057 Uiso 1 1 calc R U . . .
C48 C 0.6882(6) 0.6192(4) 0.5833(4) 0.0595(15) Uani 1 1 d . . . . .
H48A H 0.774294 0.635281 0.637206 0.071 Uiso 1 1 calc R U . . .
H48B H 0.689665 0.568433 0.582470 0.071 Uiso 1 1 calc R U . . .
C49 C 0.5547(7) 0.6448(4) 0.6038(5) 0.0720(19) Uani 1 1 d . . . . .
H49A H 0.552923 0.624699 0.667626 0.086 Uiso 1 1 calc R U . . .
H49B H 0.559288 0.695246 0.611530 0.086 Uiso 1 1 calc R U . . .
C50 C 0.4175(7) 0.6251(5) 0.5177(5) 0.077(2) Uani 1 1 d . . . . .
H50A H 0.335705 0.644476 0.532094 0.093 Uiso 1 1 calc R U . . .
H50B H 0.407636 0.574552 0.515447 0.093 Uiso 1 1 calc R U . . .
C51 C 0.4150(6) 0.6510(4) 0.4138(4) 0.0655(17) Uani 1 1 d . . . . .
H51A H 0.329007 0.634263 0.360419 0.079 Uiso 1 1 calc R U . . .
H51B H 0.414137 0.701725 0.412427 0.079 Uiso 1 1 calc R U . . .
C52 C 0.5484(5) 0.6237(3) 0.3955(4) 0.0494(13) Uani 1 1 d . . . . .
H52 H 0.545180 0.572480 0.396850 0.059 Uiso 1 1 calc R U . . .
C60 C 0.961(3) 0.335(2) 0.265(4) 0.24(3) Uani 0.60(4) 1 d . . P A 1
H60A H 0.993727 0.380261 0.251572 0.293 Uiso 0.60(4) 1 calc R U P A 1
H60B H 0.913833 0.340926 0.315738 0.293 Uiso 0.60(4) 1 calc R U P A 1
Cl1 Cl 1.1035(9) 0.2812(6) 0.3133(12) 0.147(5) Uani 0.60(4) 1 d . . P A 1
Cl2 Cl 0.8353(11) 0.3020(6) 0.1516(9) 0.143(5) Uani 0.60(4) 1 d . . P A 1
C60' C 0.960(8) 0.352(3) 0.268(6) 0.20(4) Uani 0.40(4) 1 d . . P A 2
H60C H 0.904629 0.379467 0.300178 0.234 Uiso 0.40(4) 1 calc R U P A 2
H60D H 1.031591 0.382139 0.256709 0.234 Uiso 0.40(4) 1 calc R U P A 2
Cl1' Cl 1.044(5) 0.2866(18) 0.348(2) 0.239(14) Uani 0.40(4) 1 d . . P A 2
Cl2' Cl 0.866(4) 0.327(3) 0.172(2) 0.297(15) Uani 0.40(4) 1 d . . P A 2
N1 N 0.6348(4) 0.3992(2) 0.6511(3) 0.0487(11) Uani 1 1 d . . . . .
N2 N 0.5689(4) 0.3821(2) 0.8118(3) 0.0463(10) Uani 1 1 d . . . . .
N3 N 0.7031(4) 0.4903(2) 0.8829(3) 0.0440(10) Uani 1 1 d . . . . .
N4 N 0.8854(4) 0.4927(2) 0.7886(3) 0.0434(10) Uani 1 1 d . . . . .
N5 N 0.6615(4) 0.6726(2) 0.1522(3) 0.0423(9) Uani 1 1 d . . . . .
N6 N 0.5696(4) 0.6446(2) 0.2990(3) 0.0452(10) Uani 1 1 d . . . . .
N7 N 0.8000(4) 0.6293(2) 0.4429(3) 0.0457(10) Uani 1 1 d . . . . .
N8 N 0.9143(4) 0.5905(2) 0.3114(3) 0.0435(10) Uani 1 1 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 N1 1.949(4) . ?
Al1 N4 1.957(4) . ?
Al1 C1 1.973(6) . ?
Al1 N3 2.032(4) . ?
Al1 N2 2.038(4) . ?
Al2 N8 1.939(4) . ?
Al2 N5 1.961(4) . ?
Al2 C27 1.973(6) . ?
Al2 N7 2.029(4) . ?
Al2 N6 2.040(4) . ?
C1 C20 1.510(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.371(8) . ?
C2 N1 1.387(7) . ?
C2 C7 1.421(8) . ?
C3 C4 1.385(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.407(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.354(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.405(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.411(9) . ?
C8 C9 1.370(8) . ?
C8 H8 0.9300 . ?
C9 N1 1.384(7) . ?
C9 C10 1.436(8) . ?
C10 N2 1.266(7) . ?
C10 H10 0.9300 . ?
C11 N4 1.361(6) . ?
C11 C12 1.392(8) . ?
C11 C16 1.432(9) . ?
C12 C13 1.355(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.410(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.352(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.407(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.389(8) . ?
C17 C18 1.375(7) . ?
C17 H17 0.9300 . ?
C18 N4 1.387(7) . ?
C18 C19 1.425(7) . ?
C19 N3 1.288(7) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 N2 1.448(7) . ?
C21 C22 1.498(7) . ?
C21 C26 1.546(7) . ?
C21 H21 0.9800 . ?
C22 C23 1.516(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.524(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.523(8) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.520(8) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 N3 1.469(6) . ?
C26 H26 0.9800 . ?
C27 C46 1.509(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 N5 1.367(6) . ?
C28 C29 1.383(7) . ?
C28 C33 1.422(7) . ?
C29 C30 1.380(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.417(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.344(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.413(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.404(7) . ?
C34 C35 1.382(7) . ?
C34 H34 0.9300 . ?
C35 N5 1.381(6) . ?
C35 C36 1.418(7) . ?
C36 N6 1.281(7) . ?
C36 H36 0.9300 . ?
C37 N8 1.374(6) . ?
C37 C38 1.396(8) . ?
C37 C42 1.416(7) . ?
C38 C39 1.354(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.389(10) . ?
C39 H39 0.9300 . ?
C40 C41 1.346(10) . ?
C40 H40 0.9300 . ?
C41 C42 1.390(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.419(8) . ?
C43 C44 1.355(8) . ?
C43 H43 0.9300 . ?
C44 N8 1.411(7) . ?
C44 C45 1.425(7) . ?
C45 N7 1.278(7) . ?
C45 H45 0.9300 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 N7 1.452(6) . ?
C47 C48 1.501(7) . ?
C47 C52 1.532(7) . ?
C47 H47 0.9800 . ?
C48 C49 1.522(8) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.515(10) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.516(9) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.518(7) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 N6 1.478(6) . ?
C52 H52 0.9800 . ?
C60 Cl1 1.69(3) . ?
C60 Cl2 1.75(4) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60' Cl2' 1.42(8) . ?
C60' Cl1' 1.69(8) . ?
C60' H60C 0.9700 . ?
C60' H60D 0.9700 . ?

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 105.98(19) . . ?
N1 Al1 C1 114.6(3) . . ?
N4 Al1 C1 104.0(2) . . ?
N1 Al1 N3 123.71(19) . . ?
N4 Al1 N3 79.87(18) . . ?
C1 Al1 N3 117.9(2) . . ?
N1 Al1 N2 79.34(19) . . ?
N4 Al1 N2 152.1(2) . . ?
C1 Al1 N2 98.1(2) . . ?
N3 Al1 N2 74.77(18) . . ?
N8 Al2 N5 106.76(18) . . ?
N8 Al2 C27 110.0(2) . . ?
N5 Al2 C27 104.6(2) . . ?
N8 Al2 N7 80.32(18) . . ?
N5 Al2 N7 152.60(18) . . ?
C27 Al2 N7 97.3(2) . . ?
N8 Al2 N6 123.52(19) . . ?
N5 Al2 N6 79.27(17) . . ?
C27 Al2 N6 122.9(2) . . ?
N7 Al2 N6 75.03(17) . . ?
C20 C1 Al1 116.4(4) . . ?
C20 C1 H1A 108.2 . . ?
Al1 C1 H1A 108.2 . . ?
C20 C1 H1B 108.2 . . ?
Al1 C1 H1B 108.2 . . ?
H1A C1 H1B 107.4 . . ?
C3 C2 N1 129.7(5) . . ?
C3 C2 C7 120.7(5) . . ?
N1 C2 C7 109.5(5) . . ?
C2 C3 C4 119.5(6) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 119.5(7) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 122.1(6) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C7 118.9(6) . . ?
C5 C6 H6 120.6 . . ?
C7 C6 H6 120.6 . . ?
C8 C7 C6 133.8(6) . . ?
C8 C7 C2 107.0(5) . . ?
C6 C7 C2 119.3(6) . . ?
C9 C8 C7 105.7(5) . . ?
C9 C8 H8 127.2 . . ?
C7 C8 H8 127.2 . . ?
C8 C9 N1 113.0(5) . . ?
C8 C9 C10 131.2(5) . . ?
N1 C9 C10 115.7(5) . . ?
N2 C10 C9 113.6(5) . . ?
N2 C10 H10 123.2 . . ?
C9 C10 H10 123.2 . . ?
N4 C11 C12 130.1(6) . . ?
N4 C11 C16 110.2(5) . . ?
C12 C11 C16 119.7(5) . . ?
C13 C12 C11 119.6(6) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 121.5(6) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 120.1(6) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.4(7) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 135.2(6) . . ?
C17 C16 C11 106.1(5) . . ?
C15 C16 C11 118.7(6) . . ?
C18 C17 C16 106.7(5) . . ?
C18 C17 H17 126.7 . . ?
C16 C17 H17 126.7 . . ?
C17 C18 N4 111.9(5) . . ?
C17 C18 C19 132.5(5) . . ?
N4 C18 C19 115.3(5) . . ?
N3 C19 C18 114.9(5) . . ?
N3 C19 H19 122.6 . . ?
C18 C19 H19 122.6 . . ?
C1 C20 H20A 109.5 . . ?
C1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 120.1(5) . . ?
N2 C21 C26 103.2(4) . . ?
C22 C21 C26 110.2(4) . . ?
N2 C21 H21 107.6 . . ?
C22 C21 H21 107.6 . . ?
C26 C21 H21 107.6 . . ?
C21 C22 C23 109.0(5) . . ?
C21 C22 H22A 109.9 . . ?
C23 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
C23 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C22 C23 C24 112.4(5) . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C25 C24 C23 112.6(5) . . ?
C25 C24 H24A 109.1 . . ?
C23 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
C26 C25 C24 108.5(5) . . ?
C26 C25 H25A 110.0 . . ?
C24 C25 H25A 110.0 . . ?
C26 C25 H25B 110.0 . . ?
C24 C25 H25B 110.0 . . ?
H25A C25 H25B 108.4 . . ?
N3 C26 C25 117.2(4) . . ?
N3 C26 C21 105.7(4) . . ?
C25 C26 C21 109.4(5) . . ?
N3 C26 H26 108.1 . . ?
C25 C26 H26 108.1 . . ?
C21 C26 H26 108.1 . . ?
C46 C27 Al2 114.2(5) . . ?
C46 C27 H27A 108.7 . . ?
Al2 C27 H27A 108.7 . . ?
C46 C27 H27B 108.7 . . ?
Al2 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
N5 C28 C29 129.0(5) . . ?
N5 C28 C33 109.9(4) . . ?
C29 C28 C33 121.1(5) . . ?
C30 C29 C28 119.2(5) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 C31 119.9(5) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 121.5(5) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C31 C32 C33 120.0(5) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 135.1(5) . . ?
C34 C33 C28 106.5(4) . . ?
C32 C33 C28 118.3(5) . . ?
C35 C34 C33 106.0(4) . . ?
C35 C34 H34 127.0 . . ?
C33 C34 H34 127.0 . . ?
N5 C35 C34 111.8(4) . . ?
N5 C35 C36 115.6(4) . . ?
C34 C35 C36 132.5(5) . . ?
N6 C36 C35 114.7(4) . . ?
N6 C36 H36 122.7 . . ?
C35 C36 H36 122.7 . . ?
N8 C37 C38 130.4(5) . . ?
N8 C37 C42 110.4(4) . . ?
C38 C37 C42 119.2(5) . . ?
C39 C38 C37 118.5(6) . . ?
C39 C38 H38 120.7 . . ?
C37 C38 H38 120.7 . . ?
C38 C39 C40 122.2(6) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 H39 118.9 . . ?
C41 C40 C39 120.5(6) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C42 119.5(6) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C41 C42 C37 120.0(5) . . ?
C41 C42 C43 133.7(6) . . ?
C37 C42 C43 106.3(5) . . ?
C44 C43 C42 106.6(5) . . ?
C44 C43 H43 126.7 . . ?
C42 C43 H43 126.7 . . ?
C43 C44 N8 112.1(5) . . ?
C43 C44 C45 132.8(5) . . ?
N8 C44 C45 115.1(4) . . ?
N7 C45 C44 114.6(5) . . ?
N7 C45 H45 122.7 . . ?
C44 C45 H45 122.7 . . ?
C27 C46 H46A 109.5 . . ?
C27 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C27 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N7 C47 C48 119.7(5) . . ?
N7 C47 C52 103.6(4) . . ?
C48 C47 C52 110.9(5) . . ?
N7 C47 H47 107.3 . . ?
C48 C47 H47 107.3 . . ?
C52 C47 H47 107.3 . . ?
C47 C48 C49 108.7(5) . . ?
C47 C48 H48A 110.0 . . ?
C49 C48 H48A 110.0 . . ?
C47 C48 H48B 110.0 . . ?
C49 C48 H48B 110.0 . . ?
H48A C48 H48B 108.3 . . ?
C50 C49 C48 111.8(5) . . ?
C50 C49 H49A 109.3 . . ?
C48 C49 H49A 109.3 . . ?
C50 C49 H49B 109.3 . . ?
C48 C49 H49B 109.3 . . ?
H49A C49 H49B 107.9 . . ?
C49 C50 C51 112.8(5) . . ?
C49 C50 H50A 109.0 . . ?
C51 C50 H50A 109.0 . . ?
C49 C50 H50B 109.0 . . ?
C51 C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
C52 C51 C50 108.3(5) . . ?
C52 C51 H51A 110.0 . . ?
C50 C51 H51A 110.0 . . ?
C52 C51 H51B 110.0 . . ?
C50 C51 H51B 110.0 . . ?
H51A C51 H51B 108.4 . . ?
N6 C52 C51 117.3(5) . . ?
N6 C52 C47 105.4(4) . . ?
C51 C52 C47 110.7(4) . . ?
N6 C52 H52 107.7 . . ?
C51 C52 H52 107.7 . . ?
C47 C52 H52 107.7 . . ?
Cl1 C60 Cl2 112(2) . . ?
Cl1 C60 H60A 109.2 . . ?
Cl2 C60 H60A 109.2 . . ?
Cl1 C60 H60B 109.2 . . ?
Cl2 C60 H60B 109.2 . . ?
H60A C60 H60B 107.9 . . ?
Cl2' C60' Cl1' 113(4) . . ?
Cl2' C60' H60C 108.9 . . ?
Cl1' C60' H60C 108.9 . . ?
Cl2' C60' H60D 108.9 . . ?
Cl1' C60' H60D 108.9 . . ?
H60C C60' H60D 107.7 . . ?
C9 N1 C2 104.8(4) . . ?
C9 N1 Al1 113.8(4) . . ?
C2 N1 Al1 140.8(4) . . ?
C10 N2 C21 127.2(5) . . ?
C10 N2 Al1 116.9(4) . . ?
C21 N2 Al1 114.8(3) . . ?
C19 N3 C26 123.5(4) . . ?
C19 N3 Al1 115.4(4) . . ?
C26 N3 Al1 120.0(3) . . ?
C11 N4 C18 105.1(4) . . ?
C11 N4 Al1 140.5(4) . . ?
C18 N4 Al1 114.0(3) . . ?
C28 N5 C35 105.7(4) . . ?
C28 N5 Al2 139.7(3) . . ?
C35 N5 Al2 114.2(3) . . ?
C36 N6 C52 123.8(4) . . ?
C36 N6 Al2 116.0(4) . . ?
C52 N6 Al2 119.5(3) . . ?
C45 N7 C47 128.1(4) . . ?
C45 N7 Al2 115.6(3) . . ?
C47 N7 Al2 115.5(3) . . ?
C37 N8 C44 104.7(4) . . ?
C37 N8 Al2 141.1(3) . . ?
C44 N8 Al2 112.6(3) . . ?

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 C2 C3 C4 -179.9(6) . . . . ?
C7 C2 C3 C4 -0.9(9) . . . . ?
C2 C3 C4 C5 -0.4(10) . . . . ?
C3 C4 C5 C6 1.3(12) . . . . ?
C4 C5 C6 C7 -0.7(11) . . . . ?
C5 C6 C7 C8 179.4(7) . . . . ?
C5 C6 C7 C2 -0.6(10) . . . . ?
C3 C2 C7 C8 -178.6(6) . . . . ?
N1 C2 C7 C8 0.6(7) . . . . ?
C3 C2 C7 C6 1.4(9) . . . . ?
N1 C2 C7 C6 -179.4(5) . . . . ?
C6 C7 C8 C9 178.9(7) . . . . ?
C2 C7 C8 C9 -1.1(7) . . . . ?
C7 C8 C9 N1 1.2(7) . . . . ?
C7 C8 C9 C10 178.3(6) . . . . ?
C8 C9 C10 N2 179.2(7) . . . . ?
N1 C9 C10 N2 -3.8(8) . . . . ?
N4 C11 C12 C13 180.0(5) . . . . ?
C16 C11 C12 C13 -1.4(8) . . . . ?
C11 C12 C13 C14 -0.6(9) . . . . ?
C12 C13 C14 C15 2.1(10) . . . . ?
C13 C14 C15 C16 -1.5(9) . . . . ?
C14 C15 C16 C17 177.8(7) . . . . ?
C14 C15 C16 C11 -0.5(9) . . . . ?
N4 C11 C16 C17 2.1(6) . . . . ?
C12 C11 C16 C17 -176.8(5) . . . . ?
N4 C11 C16 C15 -179.2(5) . . . . ?
C12 C11 C16 C15 2.0(8) . . . . ?
C15 C16 C17 C18 -179.1(6) . . . . ?
C11 C16 C17 C18 -0.7(6) . . . . ?
C16 C17 C18 N4 -0.9(6) . . . . ?
C16 C17 C18 C19 172.4(6) . . . . ?
C17 C18 C19 N3 -169.1(6) . . . . ?
N4 C18 C19 N3 4.1(7) . . . . ?
N2 C21 C22 C23 -179.4(5) . . . . ?
C26 C21 C22 C23 -59.7(6) . . . . ?
C21 C22 C23 C24 54.9(7) . . . . ?
C22 C23 C24 C25 -53.5(9) . . . . ?
C23 C24 C25 C26 54.8(8) . . . . ?
C24 C25 C26 N3 -179.2(5) . . . . ?
C24 C25 C26 C21 -59.0(6) . . . . ?
N2 C21 C26 N3 -40.0(5) . . . . ?
C22 C21 C26 N3 -169.5(4) . . . . ?
N2 C21 C26 C25 -167.1(4) . . . . ?
C22 C21 C26 C25 63.4(6) . . . . ?
N5 C28 C29 C30 -179.6(5) . . . . ?
C33 C28 C29 C30 -2.6(8) . . . . ?
C28 C29 C30 C31 1.0(9) . . . . ?
C29 C30 C31 C32 0.3(10) . . . . ?
C30 C31 C32 C33 0.1(9) . . . . ?
C31 C32 C33 C34 175.6(6) . . . . ?
C31 C32 C33 C28 -1.7(9) . . . . ?
N5 C28 C33 C34 2.5(6) . . . . ?
C29 C28 C33 C34 -175.0(5) . . . . ?
N5 C28 C33 C32 -179.5(5) . . . . ?
C29 C28 C33 C32 2.9(8) . . . . ?
C32 C33 C34 C35 -178.0(7) . . . . ?
C28 C33 C34 C35 -0.5(6) . . . . ?
C33 C34 C35 N5 -1.6(7) . . . . ?
C33 C34 C35 C36 174.6(6) . . . . ?
N5 C35 C36 N6 3.5(7) . . . . ?
C34 C35 C36 N6 -172.6(6) . . . . ?
N8 C37 C38 C39 179.8(6) . . . . ?
C42 C37 C38 C39 -2.2(9) . . . . ?
C37 C38 C39 C40 1.3(11) . . . . ?
C38 C39 C40 C41 -0.4(12) . . . . ?
C39 C40 C41 C42 0.4(12) . . . . ?
C40 C41 C42 C37 -1.3(10) . . . . ?
C40 C41 C42 C43 179.7(8) . . . . ?
N8 C37 C42 C41 -179.4(6) . . . . ?
C38 C37 C42 C41 2.2(9) . . . . ?
N8 C37 C42 C43 -0.2(7) . . . . ?
C38 C37 C42 C43 -178.6(5) . . . . ?
C41 C42 C43 C44 179.2(7) . . . . ?
C37 C42 C43 C44 0.1(7) . . . . ?
C42 C43 C44 N8 0.0(7) . . . . ?
C42 C43 C44 C45 177.5(6) . . . . ?
C43 C44 C45 N7 177.3(7) . . . . ?
N8 C44 C45 N7 -5.3(7) . . . . ?
N7 C47 C48 C49 -178.9(5) . . . . ?
C52 C47 C48 C49 -58.4(7) . . . . ?
C47 C48 C49 C50 55.7(8) . . . . ?
C48 C49 C50 C51 -55.7(9) . . . . ?
C49 C50 C51 C52 55.4(9) . . . . ?
C50 C51 C52 N6 -178.3(6) . . . . ?
C50 C51 C52 C47 -57.4(7) . . . . ?
N7 C47 C52 N6 -41.4(6) . . . . ?
C48 C47 C52 N6 -171.1(5) . . . . ?
N7 C47 C52 C51 -169.1(5) . . . . ?
C48 C47 C52 C51 61.2(7) . . . . ?
C8 C9 N1 C2 -0.9(7) . . . . ?
C10 C9 N1 C2 -178.4(5) . . . . ?
C8 C9 N1 Al1 -174.3(4) . . . . ?
C10 C9 N1 Al1 8.2(6) . . . . ?
C3 C2 N1 C9 179.2(6) . . . . ?
C7 C2 N1 C9 0.1(6) . . . . ?
C3 C2 N1 Al1 -10.4(10) . . . . ?
C7 C2 N1 Al1 170.5(5) . . . . ?
C9 C10 N2 C21 165.3(5) . . . . ?
C9 C10 N2 Al1 -2.4(7) . . . . ?
C22 C21 N2 C10 6.6(8) . . . . ?
C26 C21 N2 C10 -116.5(6) . . . . ?
C22 C21 N2 Al1 174.6(4) . . . . ?
C26 C21 N2 Al1 51.4(5) . . . . ?
C18 C19 N3 C26 -176.4(4) . . . . ?
C18 C19 N3 Al1 -7.8(6) . . . . ?
C25 C26 N3 C19 -53.0(7) . . . . ?
C21 C26 N3 C19 -175.1(5) . . . . ?
C25 C26 N3 Al1 138.9(4) . . . . ?
C21 C26 N3 Al1 16.7(5) . . . . ?
C12 C11 N4 C18 176.1(5) . . . . ?
C16 C11 N4 C18 -2.6(6) . . . . ?
C12 C11 N4 Al1 4.6(9) . . . . ?
C16 C11 N4 Al1 -174.1(4) . . . . ?
C17 C18 N4 C11 2.2(6) . . . . ?
C19 C18 N4 C11 -172.4(4) . . . . ?
C17 C18 N4 Al1 176.3(4) . . . . ?
C19 C18 N4 Al1 1.7(6) . . . . ?
C29 C28 N5 C35 173.9(5) . . . . ?
C33 C28 N5 C35 -3.4(6) . . . . ?
C29 C28 N5 Al2 2.4(9) . . . . ?
C33 C28 N5 Al2 -174.9(4) . . . . ?
C34 C35 N5 C28 3.1(6) . . . . ?
C36 C35 N5 C28 -173.8(5) . . . . ?
C34 C35 N5 Al2 177.1(4) . . . . ?
C36 C35 N5 Al2 0.2(6) . . . . ?
C35 C36 N6 C52 -175.5(5) . . . . ?
C35 C36 N6 Al2 -5.4(6) . . . . ?
C51 C52 N6 C36 -46.4(8) . . . . ?
C47 C52 N6 C36 -170.0(5) . . . . ?
C51 C52 N6 Al2 143.9(4) . . . . ?
C47 C52 N6 Al2 20.2(6) . . . . ?
C44 C45 N7 C47 163.8(5) . . . . ?
C44 C45 N7 Al2 -5.0(6) . . . . ?
C48 C47 N7 C45 5.8(9) . . . . ?
C52 C47 N7 C45 -118.3(6) . . . . ?
C48 C47 N7 Al2 174.6(4) . . . . ?
C52 C47 N7 Al2 50.5(5) . . . . ?
C38 C37 N8 C44 178.3(6) . . . . ?
C42 C37 N8 C44 0.2(6) . . . . ?
C38 C37 N8 Al2 -18.3(10) . . . . ?
C42 C37 N8 Al2 163.5(5) . . . . ?
C43 C44 N8 C37 -0.1(6) . . . . ?
C45 C44 N8 C37 -178.0(5) . . . . ?
C43 C44 N8 Al2 -168.9(4) . . . . ?
C45 C44 N8 Al2 13.2(6) . . . . ?

_refine_diff_density_max         0.780
_refine_diff_density_min         -0.311
_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_tp-1
_database_code_depnum_ccdc_archive 'CCDC 1896705'
loop_
_audit_author_name
_audit_author_address
'wei yun' 'Anhui Normal University'
_audit_update_record             
;
2019-02-12 deposited with the CCDC.	2019-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H35 Al N4 O'
_chemical_formula_weight         494.60

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

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.653(4)
_cell_length_b                   12.459(6)
_cell_length_c                   13.740(7)
_cell_angle_alpha                68.949(6)
_cell_angle_beta                 79.141(6)
_cell_angle_gamma                88.321(6)
_cell_volume                     1356.5(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4204
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      24.79

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_F_000             528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.104
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12950
_diffrn_reflns_av_unetI/netI     0.0606
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.618
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4770
_reflns_number_gt                2915
_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 SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/1 (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)+(0.1508P)²+0.0522P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4770
_refine_ls_number_parameters     372
_refine_ls_number_restraints     195
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0810
_refine_ls_wR_factor_ref         0.2473
_refine_ls_wR_factor_gt          0.2181
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001

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 0.27931(12) 0.18429(9) 0.44953(8) 0.0520(4) Uani 1 1 d . . . A 2
C1 C 0.0863(5) 0.2701(3) 0.4328(3) 0.0689(11) Uani 1 1 d . . . A 2
H1A H 0.086256 0.305751 0.357404 0.083 Uiso 1 1 calc R U . A 2
H1B H -0.002595 0.215047 0.463472 0.083 Uiso 1 1 calc R U . A 2
C2 C 0.5811(5) 0.3449(3) 0.3258(3) 0.0618(10) Uani 1 1 d . . . B 2
C3 C 0.6103(5) 0.3463(4) 0.2224(4) 0.0763(12) Uani 1 1 d . . . B 2
H3 H 0.551041 0.298828 0.203062 0.092 Uiso 1 1 calc R U . B 2
C4 C 0.7285(6) 0.4192(4) 0.1492(4) 0.0965(16) Uani 1 1 d . . . B 2
H4 H 0.747397 0.421787 0.079470 0.116 Uiso 1 1 calc R U . B 2
C5 C 0.8197(7) 0.4887(5) 0.1772(5) 0.115(2) Uani 1 1 d . . . B 2
H5 H 0.898757 0.537107 0.125903 0.137 Uiso 1 1 calc R U . B 2
C6 C 0.7960(7) 0.4875(5) 0.2780(5) 0.1067(19) Uani 1 1 d . . . B 2
H6 H 0.859297 0.533989 0.295704 0.128 Uiso 1 1 calc R U . B 2
C7 C 0.6759(5) 0.4160(4) 0.3552(4) 0.0797(13) Uani 1 1 d . . . B 2
C8 C 0.6197(5) 0.3917(4) 0.4644(4) 0.0814(13) Uani 1 1 d . . . B 2
H8 H 0.658781 0.423390 0.507161 0.098 Uiso 1 1 calc R U . B 2
C9 C 0.4980(5) 0.3134(4) 0.4954(3) 0.0656(11) Uani 1 1 d . . . B 2
C10 C 0.4016(5) 0.2515(4) 0.5980(4) 0.0711(12) Uani 1 1 d . . . B 2
H10 H 0.415952 0.259956 0.660244 0.085 Uiso 1 1 calc R U . B 2
C11 C 0.2795(4) -0.0554(3) 0.4975(3) 0.0526(9) Uani 1 1 d . . . C 2
H11 H 0.279672 -0.134406 0.533983 0.063 Uiso 1 1 calc R U . C 2
C12 C 0.3033(4) -0.0060(3) 0.3838(3) 0.0508(9) Uani 1 1 d . . . C 2
C13 C 0.3182(4) -0.0542(3) 0.3069(3) 0.0580(10) Uani 1 1 d . . . C 2
H13 H 0.321903 -0.132110 0.317052 0.070 Uiso 1 1 calc R U . C 2
C14 C 0.3267(4) 0.0385(4) 0.2096(3) 0.0589(10) Uani 1 1 d . . . C 2
C15 C 0.3425(5) 0.0483(5) 0.1032(4) 0.0847(14) Uani 1 1 d . . . C 2
H15 H 0.357489 -0.016507 0.084500 0.102 Uiso 1 1 calc R U . C 2
C16 C 0.3356(6) 0.1547(5) 0.0274(4) 0.0986(17) Uani 1 1 d . . . C 2
H16 H 0.345813 0.161887 -0.043312 0.118 Uiso 1 1 calc R U . C 2
C17 C 0.3137(6) 0.2523(5) 0.0542(4) 0.0958(16) Uani 1 1 d . . . C 2
H17 H 0.307172 0.323121 0.001065 0.115 Uiso 1 1 calc R U . C 2
C18 C 0.3014(5) 0.2468(4) 0.1573(3) 0.0766(12) Uani 1 1 d . . . C 2
H18 H 0.287069 0.312920 0.173969 0.092 Uiso 1 1 calc R U . C 2
C19 C 0.3110(4) 0.1396(3) 0.2363(3) 0.0567(9) Uani 1 1 d . . . C 2
C20 C 0.0584(6) 0.3627(4) 0.4809(4) 0.1006(17) Uani 1 1 d . . . A 2
H20A H 0.041307 0.327785 0.556946 0.151 Uiso 1 1 calc R U . A 2
H20B H -0.032494 0.404121 0.460129 0.151 Uiso 1 1 calc R U . A 2
H20C H 0.148842 0.414974 0.456114 0.151 Uiso 1 1 calc R U . A 2
C21 C 0.2014(5) 0.0940(4) 0.6839(3) 0.0658(11) Uani 1 1 d . . . D 2
H21 H 0.090721 0.107556 0.678437 0.079 Uiso 1 1 calc R U . D 2
C22 C 0.2151(5) 0.0778(5) 0.7964(3) 0.0839(14) Uani 1 1 d . . . D 2
H22A H 0.185968 0.147271 0.810649 0.101 Uiso 1 1 calc R U . D 2
H22B H 0.322971 0.062500 0.805729 0.101 Uiso 1 1 calc R U . D 2
C23 C 0.1055(6) -0.0234(5) 0.8734(4) 0.0987(17) Uani 1 1 d . . . D 2
H23A H 0.121074 -0.038434 0.945172 0.118 Uiso 1 1 calc R U . D 2
H23B H -0.002872 -0.002629 0.870569 0.118 Uiso 1 1 calc R U . D 2
C24 C 0.1337(6) -0.1327(5) 0.8483(3) 0.0964(16) Uani 1 1 d . . . D 2
H24A H 0.054485 -0.191326 0.894771 0.116 Uiso 1 1 calc R U . D 2
H24B H 0.235867 -0.160682 0.862791 0.116 Uiso 1 1 calc R U . D 2
C25 C 0.1281(5) -0.1143(4) 0.7322(3) 0.0790(13) Uani 1 1 d . . . D 2
H25A H 0.155965 -0.184038 0.718229 0.095 Uiso 1 1 calc R U . D 2
H25B H 0.022606 -0.095602 0.718942 0.095 Uiso 1 1 calc R U . D 2
C26 C 0.2436(4) -0.0165(3) 0.6604(3) 0.0578(10) Uani 1 1 d . . . D 2
H26 H 0.347993 -0.037732 0.677417 0.069 Uiso 1 1 calc R U . D 2
C28 C 0.298(2) 0.5949(13) 0.1462(13) 0.142(3) Uani 0.66(2) 1 d D U P E 1
H28A H 0.235148 0.523402 0.175796 0.170 Uiso 0.66(2) 1 calc R U P E 1
H28B H 0.368962 0.596845 0.081715 0.170 Uiso 0.66(2) 1 calc R U P E 1
C27 C 0.385(3) 0.6077(15) 0.2226(16) 0.143(3) Uani 0.66(2) 1 d D U P E 1
H27A H 0.383387 0.534625 0.280668 0.172 Uiso 0.66(2) 1 calc R U P E 1
H27B H 0.493689 0.630812 0.188654 0.172 Uiso 0.66(2) 1 calc R U P E 1
O1 O 0.3167(14) 0.6903(10) 0.2617(10) 0.138(2) Uani 0.66(2) 1 d D U P E 1
C30 C 0.1836(16) 0.7220(11) 0.2207(13) 0.136(3) Uani 0.66(2) 1 d D U P E 1
H30A H 0.170077 0.803729 0.204699 0.163 Uiso 0.66(2) 1 calc R U P E 1
H30B H 0.092510 0.680492 0.272247 0.163 Uiso 0.66(2) 1 calc R U P E 1
C28' C 0.322(4) 0.5642(18) 0.176(3) 0.139(3) Uani 0.34(2) 1 d D U P E 2
H28C H 0.250048 0.499291 0.220281 0.167 Uiso 0.34(2) 1 calc R U P E 2
H28D H 0.402926 0.538828 0.131086 0.167 Uiso 0.34(2) 1 calc R U P E 2
C27' C 0.390(5) 0.612(3) 0.241(3) 0.140(3) Uani 0.34(2) 1 d D U P E 2
H27C H 0.352637 0.567141 0.315517 0.167 Uiso 0.34(2) 1 calc R U P E 2
H27D H 0.504116 0.608046 0.225941 0.167 Uiso 0.34(2) 1 calc R U P E 2
O1' O 0.348(3) 0.7242(18) 0.218(2) 0.139(3) Uani 0.34(2) 1 d D U P E 2
C30' C 0.220(3) 0.7407(19) 0.167(3) 0.143(3) Uani 0.34(2) 1 d D U P E 2
H30C H 0.221899 0.819188 0.117295 0.171 Uiso 0.34(2) 1 calc R U P E 2
H30D H 0.121802 0.725274 0.218324 0.171 Uiso 0.34(2) 1 calc R U P E 2
N1 N 0.4705(4) 0.2803(3) 0.4136(3) 0.0591(8) Uani 1 1 d . . . . .
N2 N 0.2951(4) 0.1842(3) 0.5957(3) 0.0622(9) Uani 1 1 d . . . . .
N3 N 0.2581(3) 0.0160(2) 0.5450(2) 0.0524(7) Uani 1 1 d . . . . .
N4 N 0.3028(3) 0.1127(2) 0.3426(2) 0.0517(7) Uani 1 1 d . . . . .
C29 C 0.1965(17) 0.6965(14) 0.1252(9) 0.140(3) Uani 0.66(2) 1 d D U P E 1
H29A H 0.245708 0.760649 0.063161 0.168 Uiso 0.66(2) 1 calc R U P E 1
H29B H 0.094091 0.677472 0.115221 0.168 Uiso 0.66(2) 1 calc R U P E 1
C29' C 0.236(4) 0.659(2) 0.111(2) 0.141(3) Uani 0.34(2) 1 d D U P E 2
H29C H 0.295238 0.694423 0.039345 0.169 Uiso 0.34(2) 1 calc R U P E 2
H29D H 0.133343 0.632282 0.108265 0.169 Uiso 0.34(2) 1 calc R U P E 2


_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 1.948(3) . ?
Al1 N4 1.954(3) . ?
Al1 C1 1.961(4) . ?
Al1 N3 2.027(3) . ?
Al1 N2 2.039(3) . ?
C1 C20 1.516(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.389(6) . ?
C2 N1 1.389(5) . ?
C2 C7 1.429(5) . ?
C3 C4 1.376(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.356(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.400(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.410(6) . ?
C8 C9 1.354(6) . ?
C8 H8 0.9300 . ?
C9 N1 1.389(5) . ?
C9 C10 1.446(6) . ?
C10 N2 1.275(5) . ?
C10 H10 0.9300 . ?
C11 N3 1.271(4) . ?
C11 C12 1.434(5) . ?
C11 H11 0.9300 . ?
C12 N4 1.380(4) . ?
C12 C13 1.377(5) . ?
C13 C14 1.409(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.402(5) . ?
C14 C19 1.430(5) . ?
C15 C16 1.369(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.389(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.378(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.398(5) . ?
C18 H18 0.9300 . ?
C19 N4 1.364(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 N2 1.447(5) . ?
C21 C22 1.513(5) . ?
C21 C26 1.542(5) . ?
C21 H21 0.9800 . ?
C22 C23 1.530(7) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.523(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.537(6) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.514(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 N3 1.470(4) . ?
C26 H26 0.9800 . ?
C28 C27 1.454(10) . ?
C28 C29 1.493(12) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C27 O1 1.393(12) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
O1 C30 1.363(10) . ?
C30 C29 1.442(10) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C28' C27' 1.446(14) . ?
C28' C29' 1.481(16) . ?
C28' H28C 0.9700 . ?
C28' H28D 0.9700 . ?
C27' O1' 1.378(15) . ?
C27' H27C 0.9700 . ?
C27' H27D 0.9700 . ?
O1' C30' 1.397(14) . ?
C30' C29' 1.466(14) . ?
C30' H30C 0.9700 . ?
C30' H30D 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29' H29C 0.9700 . ?
C29' H29D 0.9700 . ?

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 105.10(13) . . ?
N1 Al1 C1 114.44(16) . . ?
N4 Al1 C1 104.26(15) . . ?
N1 Al1 N3 123.98(12) . . ?
N4 Al1 N3 80.04(12) . . ?
C1 Al1 N3 118.02(16) . . ?
N1 Al1 N2 79.64(14) . . ?
N4 Al1 N2 152.44(14) . . ?
C1 Al1 N2 97.95(15) . . ?
N3 Al1 N2 75.19(13) . . ?
C20 C1 Al1 117.7(3) . . ?
C20 C1 H1A 107.9 . . ?
Al1 C1 H1A 107.9 . . ?
C20 C1 H1B 107.9 . . ?
Al1 C1 H1B 107.9 . . ?
H1A C1 H1B 107.2 . . ?
C3 C2 N1 130.1(4) . . ?
C3 C2 C7 120.0(4) . . ?
N1 C2 C7 109.9(4) . . ?
C4 C3 C2 118.7(4) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 121.4(5) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 121.2(5) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 119.7(5) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 135.3(5) . . ?
C6 C7 C2 118.9(5) . . ?
C8 C7 C2 105.7(4) . . ?
C9 C8 C7 107.1(4) . . ?
C9 C8 H8 126.5 . . ?
C7 C8 H8 126.5 . . ?
C8 C9 N1 112.8(4) . . ?
C8 C9 C10 132.4(4) . . ?
N1 C9 C10 114.6(4) . . ?
N2 C10 C9 114.3(4) . . ?
N2 C10 H10 122.9 . . ?
C9 C10 H10 122.9 . . ?
N3 C11 C12 115.4(3) . . ?
N3 C11 H11 122.3 . . ?
C12 C11 H11 122.3 . . ?
N4 C12 C13 112.8(3) . . ?
N4 C12 C11 114.7(3) . . ?
C13 C12 C11 132.4(3) . . ?
C12 C13 C14 106.0(3) . . ?
C12 C13 H13 127.0 . . ?
C14 C13 H13 127.0 . . ?
C15 C14 C13 134.7(4) . . ?
C15 C14 C19 119.8(4) . . ?
C13 C14 C19 105.5(3) . . ?
C16 C15 C14 118.9(4) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 121.1(4) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C16 121.8(5) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C19 118.4(4) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
N4 C19 C18 129.2(4) . . ?
N4 C19 C14 110.9(3) . . ?
C18 C19 C14 119.8(3) . . ?
C1 C20 H20A 109.5 . . ?
C1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 119.7(4) . . ?
N2 C21 C26 104.1(3) . . ?
C22 C21 C26 110.8(3) . . ?
N2 C21 H21 107.2 . . ?
C22 C21 H21 107.2 . . ?
C26 C21 H21 107.2 . . ?
C21 C22 C23 108.9(4) . . ?
C21 C22 H22A 109.9 . . ?
C23 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
C23 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C24 C23 C22 112.7(4) . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C23 C24 C25 112.9(4) . . ?
C23 C24 H24A 109.0 . . ?
C25 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
C25 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C26 C25 C24 108.5(4) . . ?
C26 C25 H25A 110.0 . . ?
C24 C25 H25A 110.0 . . ?
C26 C25 H25B 110.0 . . ?
C24 C25 H25B 110.0 . . ?
H25A C25 H25B 108.4 . . ?
N3 C26 C25 117.9(3) . . ?
N3 C26 C21 105.8(3) . . ?
C25 C26 C21 110.1(3) . . ?
N3 C26 H26 107.5 . . ?
C25 C26 H26 107.5 . . ?
C21 C26 H26 107.5 . . ?
C27 C28 C29 103.1(6) . . ?
C27 C28 H28A 111.1 . . ?
C29 C28 H28A 111.2 . . ?
C27 C28 H28B 111.1 . . ?
C29 C28 H28B 111.2 . . ?
H28A C28 H28B 109.1 . . ?
O1 C27 C28 109.8(8) . . ?
O1 C27 H27A 109.7 . . ?
C28 C27 H27A 109.7 . . ?
O1 C27 H27B 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C30 O1 C27 107.0(7) . . ?
O1 C30 C29 109.3(8) . . ?
O1 C30 H30A 109.8 . . ?
C29 C30 H30A 109.8 . . ?
O1 C30 H30B 109.8 . . ?
C29 C30 H30B 109.8 . . ?
H30A C30 H30B 108.3 . . ?
C27' C28' C29' 105.3(9) . . ?
C27' C28' H28C 110.7 . . ?
C29' C28' H28C 110.7 . . ?
C27' C28' H28D 110.7 . . ?
C29' C28' H28D 110.7 . . ?
H28C C28' H28D 108.8 . . ?
O1' C27' C28' 108.9(11) . . ?
O1' C27' H27C 109.9 . . ?
C28' C27' H27C 109.9 . . ?
O1' C27' H27D 109.9 . . ?
C28' C27' H27D 109.9 . . ?
H27C C27' H27D 108.3 . . ?
C27' O1' C30' 108.0(13) . . ?
O1' C30' C29' 105.8(11) . . ?
O1' C30' H30C 110.6 . . ?
C29' C30' H30C 110.6 . . ?
O1' C30' H30D 110.6 . . ?
C29' C30' H30D 110.6 . . ?
H30C C30' H30D 108.7 . . ?
C2 N1 C9 104.5(3) . . ?
C2 N1 Al1 140.5(3) . . ?
C9 N1 Al1 113.9(3) . . ?
C10 N2 C21 128.3(4) . . ?
C10 N2 Al1 116.1(3) . . ?
C21 N2 Al1 114.7(2) . . ?
C11 N3 C26 123.7(3) . . ?
C11 N3 Al1 115.5(2) . . ?
C26 N3 Al1 120.1(2) . . ?
C19 N4 C12 104.7(3) . . ?
C19 N4 Al1 141.2(3) . . ?
C12 N4 Al1 114.0(2) . . ?
C30 C29 C28 102.4(6) . . ?
C30 C29 H29A 111.3 . . ?
C28 C29 H29A 111.3 . . ?
C30 C29 H29B 111.3 . . ?
C28 C29 H29B 111.3 . . ?
H29A C29 H29B 109.2 . . ?
C30' C29' C28' 103.5(9) . . ?
C30' C29' H29C 111.1 . . ?
C28' C29' H29C 111.0 . . ?
C30' C29' H29D 111.1 . . ?
C28' C29' H29D 111.1 . . ?
H29C C29' H29D 109.0 . . ?

_refine_diff_density_max         0.490
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_20190814b_sq
_database_code_depnum_ccdc_archive 'CCDC 1947724'
loop_
_audit_author_name
_audit_author_address
'wei yun' 'Anhui Normal University'
_audit_update_record             
;
2019-08-18 deposited with the CCDC.	2019-09-23 downloaded from the CCDC.
;
_audit_creation_date             2019-08-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H37 Al N4 O5'
_chemical_formula_sum            'C32 H37 Al N4 O5'
_chemical_formula_weight         584.63
_chemical_absolute_configuration ramd
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.8797(12)
_cell_length_b                   17.8443(17)
_cell_length_c                   15.4734(15)
_cell_angle_alpha                90
_cell_angle_beta                 104.716(3)
_cell_angle_gamma                90
_cell_volume                     3439.6(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6827
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      21.44
_cell_measurement_theta_min      2.93
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1400
_diffrn_reflns_av_unetI/netI     0.1174
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            49516
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.934
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.871
_reflns_Friedel_fraction_full    0.933
_reflns_Friedel_fraction_max     0.933
_reflns_number_gt                5574
_reflns_number_total             11718
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 1908 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         11718
_refine_ls_number_restraints     195
_refine_ls_R_factor_all          0.1690
_refine_ls_R_factor_gt           0.0701
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1159P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.2255
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O10-C70 = O10A-C70A
 1.46 with sigma of 0.01
 C70-C69 = C70A-C69A = C71A-C70A = C71-C70
 1.54 with sigma of 0.01
 O10A-C70A \\sim O10-C70
 with sigma of 0.02
 C68-O10 \\sim C68-O10A
 with sigma of 0.02
 O9A-O10A \\sim O9-O10
 with sigma of 0.02
 O10-C69 \\sim O10-C71
 with sigma of 0.02
 O10A-C69A \\sim O10A-C71A
 with sigma of 0.02
 C69A-C71A \\sim C71-C69
 with sigma of 0.02
 C68-C69 \\sim C68-C71
 with sigma of 0.02
 C68-C69A \\sim C68-C71A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O4A \\sim O5A \\sim C73A \\sim C72A \\sim C74A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
O4 \\sim O5 \\sim C73 \\sim C72 \\sim C74: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
O9A \\sim O10A \\sim C70A \\sim C71A \\sim C69A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
Uanis(C69A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O4) = Uanis(O4A)
Uanis(O9) = Uanis(O9A)
Uanis(O10A) = Uanis(O10)
4. Rigid body (RIGU) restrains
 O4, C62, O5, C73, C72, C74
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O4A, C62, O5A, C73A, C74A, C72A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O9, C68, O10, C70, C71, C69
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C68, O9A, O10A, C70A, C71A, C69A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(O4A)=Sof(O5A)=Sof(C73A)=Sof(H73A)=Sof(C72A)=Sof(H72D)=Sof(H72E)=Sof(H72F)=
 Sof(C74A)=Sof(H74D)=Sof(H74E)=Sof(H74F)=1-FVAR(1)
 Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=Sof(C73)=Sof(H73)=Sof(C74)=Sof(H74A)=
 Sof(H74B)=Sof(H74C)=Sof(O4)=Sof(O5)=FVAR(1)
 Sof(O9A)=Sof(O10A)=Sof(C70A)=Sof(H70A)=Sof(C71A)=Sof(H71D)=Sof(H71E)=
 Sof(H71F)=Sof(C69A)=Sof(H69D)=Sof(H69E)=Sof(H69F)=1-FVAR(2)
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C70)=Sof(H70)=Sof(C71)=Sof(H71A)=
 Sof(H71B)=Sof(H71C)=Sof(O9)=Sof(O10)=FVAR(2)
6.a Riding coordinates:
 C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C71A(H71D,H71E,H71F), C69A(H69D,
 H69E,H69F)
6.b Ternary CH refined with riding coordinates:
 C58(H58), C61(H61), C64(H64), C67(H67), C70(H70), C73(H73), C73A(H73A),
 C70A(H70A)
6.c Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C31(H31A,H31B), C52(H52A,H52B), C54(H54A,H54B)
6.d Aromatic/amide H refined with riding coordinates:
 C47(H47), C48(H48), C49(H49), C50(H50), C35(H35), C36(H36), C37(H37),
 C38(H38), C24(H24), C25(H25), C26(H26), C27(H27), C12(H12), C13(H13), C14(H14),
  C15(H15), C17(H17), C19(H19), C20(H20), C22(H22), C40(H40), C42(H42),
 C43(H43), C45(H45)
6.e Fitted hexagon refined as free rotating group:
 C46(C47,C48,C49,C50,C51)
6.f Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C55(H55A,H55B,H55C), C56(H56A,H56B,
 H56C), C57(H57A,H57B,H57C), C60(H60A,H60B,H60C), C63(H63A,H63B,H63C), C66(H66A,
 H66B,H66C), C72(H72A,H72B,H72C), C74(H74A,H74B,H74C), C72A(H72D,H72E,H72F),
 C74A(H74D,H74E,H74F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C46 C 0.4492(5) 0.6960(4) 0.0942(5) 0.061(3) Uani 1 1 d . . . . .
C47 C 0.5445(6) 0.6978(4) 0.1610(4) 0.071(4) Uani 1 1 d G . . . .
H47 H 0.549526 0.726974 0.211745 0.086 Uiso 1 1 calc R . . . .
C48 C 0.6323(5) 0.6561(5) 0.1520(4) 0.065(3) Uani 1 1 d G . . . .
H48 H 0.696089 0.657391 0.196710 0.077 Uiso 1 1 calc R . . . .
C49 C 0.6248(4) 0.6126(4) 0.0762(5) 0.066(3) Uani 1 1 d G . . . .
H49 H 0.683576 0.584710 0.070155 0.080 Uiso 1 1 calc R . . . .
C50 C 0.5295(5) 0.6107(4) 0.0094(4) 0.056(3) Uani 1 1 d G . . . .
H50 H 0.524499 0.581613 -0.041366 0.068 Uiso 1 1 calc R . . . .
C51 C 0.4417(4) 0.6524(4) 0.0184(4) 0.054(3) Uani 1 1 d G . . . .
C34 C 0.4339(8) 0.5255(7) -0.2007(7) 0.053(3) Uani 1 1 d . . . . .
C35 C 0.5062(9) 0.5779(8) -0.2214(8) 0.072(4) Uani 1 1 d . . . . .
H35 H 0.489350 0.628624 -0.226143 0.086 Uiso 1 1 calc R . . . .
C36 C 0.6023(10) 0.5525(9) -0.2344(9) 0.081(4) Uani 1 1 d . . . . .
H36 H 0.652755 0.586061 -0.245382 0.097 Uiso 1 1 calc R . . . .
C37 C 0.6224(10) 0.4753(11) -0.2309(10) 0.098(5) Uani 1 1 d . . . . .
H37 H 0.685192 0.458333 -0.243598 0.117 Uiso 1 1 calc R . . . .
C38 C 0.5533(10) 0.4228(9) -0.2094(8) 0.081(4) Uani 1 1 d . . . . .
H38 H 0.571358 0.372247 -0.204885 0.097 Uiso 1 1 calc R . . . .
C39 C 0.4563(9) 0.4475(8) -0.1947(8) 0.066(3) Uani 1 1 d . . . . .
C23 C 0.0367(9) 0.5450(8) 0.2022(7) 0.063(3) Uani 1 1 d . . . . .
C24 C -0.0572(11) 0.5725(9) 0.2228(9) 0.083(4) Uani 1 1 d . . . . .
H24 H -0.069723 0.623860 0.223202 0.099 Uiso 1 1 calc R . . . .
C25 C -0.1282(12) 0.5242(10) 0.2416(9) 0.090(5) Uani 1 1 d . . . . .
H25 H -0.190401 0.542377 0.254207 0.108 Uiso 1 1 calc R . . . .
C26 C -0.1108(9) 0.4500(10) 0.2425(9) 0.090(5) Uani 1 1 d . . . . .
H26 H -0.161135 0.418482 0.257484 0.109 Uiso 1 1 calc R . . . .
C27 C -0.0203(9) 0.4172(8) 0.2220(8) 0.072(4) Uani 1 1 d . . . . .
H27 H -0.010548 0.365551 0.222132 0.087 Uiso 1 1 calc R . . . .
C28 C 0.0532(8) 0.4664(7) 0.2016(7) 0.053(3) Uani 1 1 d . . . . .
C11 C 0.0520(7) 0.3388(5) -0.0173(6) 0.045(3) Uani 1 1 d . . . . .
C12 C -0.0378(7) 0.3801(6) -0.0107(7) 0.052(3) Uani 1 1 d . . . . .
H12 H -0.037012 0.408749 0.039654 0.062 Uiso 1 1 calc R . . . .
C13 C -0.1270(8) 0.3767(7) -0.0810(8) 0.062(3) Uani 1 1 d . . . . .
H13 H -0.186975 0.404436 -0.077541 0.075 Uiso 1 1 calc R . . . .
C14 C -0.1328(9) 0.3352(8) -0.1556(9) 0.079(4) Uani 1 1 d . . . . .
H14 H -0.195533 0.335717 -0.201473 0.095 Uiso 1 1 calc R . . . .
C15 C -0.0488(10) 0.2932(7) -0.1641(7) 0.078(4) Uani 1 1 d . . . . .
H15 H -0.054472 0.263200 -0.214290 0.094 Uiso 1 1 calc R . . . .
C16 C 0.0490(7) 0.2952(6) -0.0952(7) 0.053(3) Uani 1 1 d . . . . .
Al1 Al 0.2304(2) 0.36794(18) 0.1595(2) 0.0501(8) Uani 1 1 d . . . . .
Al2 Al 0.2565(2) 0.62606(18) -0.1555(2) 0.0487(8) Uani 1 1 d . . . . .
C17 C 0.1511(9) 0.2630(7) -0.0796(8) 0.062(3) Uani 1 1 d . . . . .
H17 H 0.174900 0.231512 -0.118420 0.074 Uiso 1 1 calc R . . . .
C18 C 0.2095(8) 0.2859(6) 0.0023(7) 0.057(3) Uani 1 1 d . . . . .
C19 C 0.3188(9) 0.2756(7) 0.0516(9) 0.069(4) Uani 1 1 d . . . . .
H19 H 0.365909 0.246494 0.029197 0.082 Uiso 1 1 calc R . . . .
C20 C 0.2830(8) 0.5172(7) 0.1318(7) 0.052(3) Uani 1 1 d . . . . .
H20 H 0.317177 0.559895 0.118265 0.063 Uiso 1 1 calc R . . . .
C21 C 0.1867(8) 0.5224(7) 0.1630(7) 0.056(3) Uani 1 1 d . . . . .
C22 C 0.1234(9) 0.5815(7) 0.1772(8) 0.066(3) Uani 1 1 d . . . . .
H22 H 0.134559 0.632596 0.171686 0.079 Uiso 1 1 calc R . . . .
C29 C 0.4620(7) 0.3179(6) 0.1691(7) 0.053(3) Uani 1 1 d . . . . .
H29A H 0.501640 0.277095 0.151083 0.064 Uiso 1 1 calc R . . . .
H29B H 0.474412 0.316045 0.233557 0.064 Uiso 1 1 calc R . . . .
C30 C 0.5035(7) 0.3930(7) 0.1421(7) 0.057(3) Uani 1 1 d . . . . .
C31 C 0.4115(7) 0.4441(6) 0.0862(7) 0.055(3) Uani 1 1 d . . . . .
H31A H 0.440789 0.493514 0.080952 0.066 Uiso 1 1 calc R . . . .
H31B H 0.387370 0.423541 0.026403 0.066 Uiso 1 1 calc R . . . .
C32 C 0.5782(9) 0.3805(9) 0.0801(9) 0.087(4) Uani 1 1 d . . . . .
H32A H 0.641517 0.354345 0.112017 0.131 Uiso 1 1 calc GR . . . .
H32B H 0.598171 0.428037 0.060137 0.131 Uiso 1 1 calc GR . . . .
H32C H 0.541637 0.351263 0.029367 0.131 Uiso 1 1 calc GR . . . .
C33 C 0.5606(9) 0.4372(8) 0.2245(8) 0.085(4) Uani 1 1 d . . . . .
H33A H 0.512719 0.444824 0.262101 0.127 Uiso 1 1 calc GR . . . .
H33B H 0.582767 0.484831 0.206516 0.127 Uiso 1 1 calc GR . . . .
H33C H 0.622526 0.409781 0.256746 0.127 Uiso 1 1 calc GR . . . .
C40 C 0.3706(9) 0.4150(7) -0.1696(8) 0.064(3) Uani 1 1 d . . . . .
H40 H 0.360993 0.364152 -0.160951 0.077 Uiso 1 1 calc R . . . .
C41 C 0.3010(8) 0.4731(6) -0.1598(7) 0.048(3) Uani 1 1 d . . . . .
C42 C 0.2061(8) 0.4733(6) -0.1295(7) 0.051(3) Uani 1 1 d . . . . .
H42 H 0.173821 0.429485 -0.116662 0.061 Uiso 1 1 calc R . . . .
C43 C 0.1717(8) 0.7151(6) -0.0400(8) 0.058(3) Uani 1 1 d . . . . .
H43 H 0.126058 0.742087 -0.013641 0.070 Uiso 1 1 calc R . . . .
C44 C 0.2866(8) 0.7050(6) 0.0047(7) 0.053(3) Uani 1 1 d . . . . .
C45 C 0.3454(8) 0.7306(7) 0.0843(8) 0.065(3) Uani 1 1 d . . . . .
H45 H 0.324057 0.763057 0.123613 0.078 Uiso 1 1 calc R . . . .
C52 C 0.0760(8) 0.5480(7) -0.0805(7) 0.062(3) Uani 1 1 d . . . . .
H52A H 0.102102 0.570008 -0.021591 0.074 Uiso 1 1 calc R . . . .
H52B H 0.048040 0.498717 -0.072656 0.074 Uiso 1 1 calc R . . . .
C53 C -0.0149(7) 0.5957(6) -0.1332(7) 0.054(3) Uani 1 1 d . . . . .
C54 C 0.0215(8) 0.6747(7) -0.1538(8) 0.069(3) Uani 1 1 d . . . . .
H54A H 0.004646 0.681894 -0.217950 0.082 Uiso 1 1 calc R . . . .
H54B H -0.017483 0.711997 -0.129013 0.082 Uiso 1 1 calc R . . . .
C55 C -0.0693(9) 0.5551(7) -0.2214(8) 0.080(4) Uani 1 1 d . . . . .
H55A H -0.020902 0.553632 -0.259374 0.119 Uiso 1 1 calc GR . . . .
H55B H -0.133349 0.581556 -0.251023 0.119 Uiso 1 1 calc GR . . . .
H55C H -0.087506 0.504872 -0.208439 0.119 Uiso 1 1 calc GR . . . .
C56 C -0.0968(10) 0.6048(9) -0.0787(9) 0.095(5) Uani 1 1 d . . . . .
H56A H -0.129862 0.557295 -0.073814 0.142 Uiso 1 1 calc GR . . . .
H56B H -0.150725 0.640093 -0.107639 0.142 Uiso 1 1 calc GR . . . .
H56C H -0.061650 0.622781 -0.020077 0.142 Uiso 1 1 calc GR . . . .
C57 C 0.2571(15) 0.2286(8) 0.3571(10) 0.135(6) Uani 1 1 d . . . . .
H57A H 0.324310 0.218135 0.343455 0.202 Uiso 1 1 calc GR . . . .
H57B H 0.206853 0.189360 0.333507 0.202 Uiso 1 1 calc GR . . . .
H57C H 0.267687 0.231359 0.420667 0.202 Uiso 1 1 calc GR . . . .
C58 C 0.2136(8) 0.3024(7) 0.3154(7) 0.061(3) Uani 1 1 d . . . . .
H58 H 0.150592 0.316018 0.336611 0.074 Uiso 1 1 calc R . . . .
C59 C 0.2974(7) 0.3606(6) 0.3452(7) 0.051(2) Uani 1 1 d . . . . .
C60 C 0.4016(10) 0.4504(9) 0.5589(8) 0.111(5) Uani 1 1 d . . . . .
H60A H 0.421194 0.405699 0.593860 0.166 Uiso 1 1 calc GR . . . .
H60B H 0.331163 0.465999 0.561588 0.166 Uiso 1 1 calc GR . . . .
H60C H 0.452326 0.489353 0.582293 0.166 Uiso 1 1 calc GR . . . .
C61 C 0.4018(8) 0.4349(8) 0.4644(8) 0.076(4) Uani 1 1 d . . . . .
H61 H 0.380158 0.479966 0.428098 0.092 Uiso 1 1 calc R . . . .
C62 C 0.5077(10) 0.4097(9) 0.4567(8) 0.078(3) Uani 1 1 d . U . . .
C63 C 0.3202(13) 0.7253(12) -0.3626(10) 0.157(8) Uani 1 1 d . . . . .
H63A H 0.363092 0.680654 -0.356306 0.235 Uiso 1 1 calc GR . . . .
H63B H 0.366153 0.768229 -0.347992 0.235 Uiso 1 1 calc GR . . . .
H63C H 0.277731 0.729387 -0.423175 0.235 Uiso 1 1 calc GR . . . .
C64 C 0.2461(9) 0.7213(7) -0.2996(7) 0.073(3) Uani 1 1 d . . . . .
H64 H 0.213751 0.770730 -0.296953 0.088 Uiso 1 1 calc R . . . .
C65 C 0.1594(9) 0.6654(7) -0.3317(8) 0.065(3) Uani 1 1 d . . . . .
C66 C -0.0303(16) 0.6427(12) -0.5441(11) 0.165(8) Uani 1 1 d . . . . .
H66A H -0.002527 0.691017 -0.553911 0.248 Uiso 1 1 calc GR . . . .
H66B H -0.105595 0.646782 -0.547828 0.248 Uiso 1 1 calc GR . . . .
H66C H -0.019547 0.608296 -0.588759 0.248 Uiso 1 1 calc GR . . . .
C67 C 0.0270(12) 0.6147(9) -0.4537(8) 0.092(4) Uani 1 1 d . . . . .
H67 H -0.024307 0.606766 -0.417469 0.111 Uiso 1 1 calc R . . . .
C68 C 0.0842(14) 0.5481(11) -0.4577(11) 0.106(4) Uani 1 1 d D U . . .
C69 C -0.012(2) 0.3656(14) -0.5270(17) 0.180(11) Uani 0.736(18) 1 d D U P A 1
H69A H 0.021977 0.321148 -0.542157 0.270 Uiso 0.736(18) 1 d R . P A 1
H69B H -0.041403 0.393998 -0.580167 0.270 Uiso 0.736(18) 1 d R . P A 1
H69C H -0.067593 0.351848 -0.499337 0.270 Uiso 0.736(18) 1 d R . P A 1
C70 C 0.0708(19) 0.4114(10) -0.4631(15) 0.151(8) Uani 0.736(18) 1 d D U P A 1
H70 H 0.136926 0.416631 -0.482931 0.182 Uiso 0.736(18) 1 calc R . P A 1
C71 C 0.092(3) 0.3718(13) -0.3699(17) 0.227(16) Uani 0.736(18) 1 d D U P A 1
H71A H 0.026475 0.348409 -0.364743 0.340 Uiso 0.736(18) 1 d R . P A 1
H71B H 0.114075 0.408279 -0.323253 0.340 Uiso 0.736(18) 1 d R . P A 1
H71C H 0.146705 0.334399 -0.364483 0.340 Uiso 0.736(18) 1 d R . P A 1
C72 C 0.750(3) 0.453(2) 0.585(2) 0.188(11) Uani 0.76(3) 1 d . U P B 1
H72A H 0.825798 0.444713 0.592417 0.282 Uiso 0.76(3) 1 calc GR . P B 1
H72B H 0.722747 0.415597 0.618105 0.282 Uiso 0.76(3) 1 calc GR . P B 1
H72C H 0.738789 0.501719 0.606205 0.282 Uiso 0.76(3) 1 calc GR . P B 1
C73 C 0.691(3) 0.446(2) 0.483(3) 0.153(8) Uani 0.76(3) 1 d . U P B 1
H73 H 0.698767 0.398592 0.453720 0.183 Uiso 0.76(3) 1 calc R . P B 1
C74 C 0.731(2) 0.5194(19) 0.442(2) 0.181(10) Uani 0.76(3) 1 d . U P B 1
H74A H 0.726760 0.561692 0.479302 0.271 Uiso 0.76(3) 1 calc GR . P B 1
H74B H 0.685635 0.528145 0.383018 0.271 Uiso 0.76(3) 1 calc GR . P B 1
H74C H 0.803403 0.512423 0.438685 0.271 Uiso 0.76(3) 1 calc GR . P B 1
N1 N 0.1510(6) 0.3331(5) 0.0424(5) 0.047(2) Uani 1 1 d . . . . .
N2 N 0.3494(6) 0.3082(5) 0.1285(6) 0.050(2) Uani 1 1 d . . . . .
N3 N 0.3192(6) 0.4521(5) 0.1234(5) 0.045(2) Uani 1 1 d . . . . .
N4 N 0.1467(6) 0.4531(5) 0.1771(5) 0.045(2) Uani 1 1 d . . . . .
N5 N 0.3388(7) 0.5424(5) -0.1776(6) 0.056(2) Uani 1 1 d . . . . .
N6 N 0.1678(6) 0.5392(5) -0.1210(5) 0.048(2) Uani 1 1 d . . . . .
N7 N 0.1392(6) 0.6852(5) -0.1154(6) 0.054(2) Uani 1 1 d . . . . .
N8 N 0.3383(6) 0.6550(5) -0.0371(6) 0.050(2) Uani 1 1 d . . . . .
O1 O 0.3335(5) 0.3944(4) 0.2910(5) 0.0567(19) Uani 1 1 d . . . . .
O2 O 0.1846(5) 0.2991(4) 0.2250(4) 0.0574(19) Uani 1 1 d . . . . .
O3 O 0.3242(5) 0.3744(5) 0.4324(4) 0.070(2) Uani 1 1 d . . . . .
O4 O 0.5388(16) 0.3522(12) 0.4435(17) 0.101(4) Uani 0.76(3) 1 d . U P B 1
O5 O 0.575(3) 0.4725(15) 0.475(3) 0.143(8) Uani 0.76(3) 1 d . U P B 1
O6 O 0.3014(5) 0.7000(4) -0.2136(5) 0.062(2) Uani 1 1 d . . . . .
O7 O 0.1463(6) 0.6133(4) -0.2845(5) 0.0605(19) Uani 1 1 d . . . . .
O8 O 0.1018(7) 0.6731(5) -0.4146(5) 0.092(3) Uani 1 1 d . . . . .
O9 O 0.1786(12) 0.5377(14) -0.4515(15) 0.127(6) Uani 0.736(18) 1 d D U P A 1
O10 O 0.0204(12) 0.4860(8) -0.4548(11) 0.124(4) Uani 0.736(18) 1 d D U P A 1
O4A O 0.514(6) 0.330(4) 0.444(6) 0.101(4) Uani 0.24(3) 1 d . U P B 2
O5A O 0.578(7) 0.452(4) 0.481(6) 0.093(13) Uani 0.24(3) 1 d . U P B 2
C73A C 0.690(7) 0.477(4) 0.481(7) 0.099(13) Uani 0.24(3) 1 d . U P B 2
H73A H 0.715334 0.472225 0.426729 0.119 Uiso 0.24(3) 1 calc R . P B 2
C72A C 0.736(5) 0.404(4) 0.577(4) 0.103(16) Uani 0.24(3) 1 d . U P B 2
H72D H 0.810974 0.394235 0.585774 0.154 Uiso 0.24(3) 1 calc GR . P B 2
H72E H 0.696014 0.358507 0.560401 0.154 Uiso 0.24(3) 1 calc GR . P B 2
H72F H 0.722480 0.423567 0.630658 0.154 Uiso 0.24(3) 1 calc GR . P B 2
C74A C 0.739(5) 0.528(4) 0.545(4) 0.116(16) Uani 0.24(3) 1 d . U P B 2
H74D H 0.797183 0.551303 0.527063 0.173 Uiso 0.24(3) 1 calc GR . P B 2
H74E H 0.765480 0.502524 0.600664 0.173 Uiso 0.24(3) 1 calc GR . P B 2
H74F H 0.687543 0.565197 0.550960 0.173 Uiso 0.24(3) 1 calc GR . P B 2
O9A O 0.157(4) 0.553(4) -0.488(5) 0.127(6) Uani 0.264(18) 1 d D U P A 2
O10A O 0.049(4) 0.4776(17) -0.439(3) 0.124(4) Uani 0.264(18) 1 d D U P A 2
C70A C 0.127(4) 0.420(2) -0.396(3) 0.115(7) Uani 0.264(18) 1 d D U P A 2
H70A H 0.202835 0.433682 -0.370768 0.138 Uiso 0.264(18) 1 calc R . P A 2
C71A C 0.058(5) 0.399(3) -0.333(3) 0.121(11) Uani 0.264(18) 1 d D U P A 2
H71D H 0.085242 0.417551 -0.273598 0.181 Uiso 0.264(18) 1 d R . P A 2
H71E H 0.047662 0.345611 -0.331208 0.181 Uiso 0.264(18) 1 d R . P A 2
H71F H -0.009928 0.422431 -0.359778 0.181 Uiso 0.264(18) 1 d R . P A 2
C69A C 0.096(5) 0.367(3) -0.477(3) 0.108(9) Uani 0.264(18) 1 d D U P A 2
H69D H 0.041307 0.332859 -0.470721 0.161 Uiso 0.264(18) 1 d R . P A 2
H69E H 0.157997 0.339459 -0.483261 0.161 Uiso 0.264(18) 1 d R . P A 2
H69F H 0.069707 0.397189 -0.529830 0.161 Uiso 0.264(18) 1 d R . P A 2


_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
C46 C47 1.3900 . ?
C46 C51 1.3900 . ?
C46 C45 1.445(12) . ?
C47 H47 0.9300 . ?
C47 C48 1.3900 . ?
C48 H48 0.9300 . ?
C48 C49 1.3900 . ?
C49 H49 0.9300 . ?
C49 C50 1.3900 . ?
C50 H50 0.9300 . ?
C50 C51 1.3900 . ?
C51 N8 1.390(9) . ?
C34 C35 1.412(15) . ?
C34 C39 1.421(16) . ?
C34 N5 1.393(12) . ?
C35 H35 0.9300 . ?
C35 C36 1.380(16) . ?
C36 H36 0.9300 . ?
C36 C37 1.40(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.389(19) . ?
C38 H38 0.9300 . ?
C38 C39 1.397(16) . ?
C39 C40 1.386(16) . ?
C23 C24 1.415(16) . ?
C23 C28 1.419(16) . ?
C23 C22 1.429(15) . ?
C24 H24 0.9300 . ?
C24 C25 1.341(18) . ?
C25 H25 0.9300 . ?
C25 C26 1.343(19) . ?
C26 H26 0.9300 . ?
C26 C27 1.411(16) . ?
C27 H27 0.9300 . ?
C27 C28 1.385(15) . ?
C28 N4 1.372(12) . ?
C11 C12 1.396(12) . ?
C11 C16 1.427(12) . ?
C11 N1 1.375(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.369(12) . ?
C13 H13 0.9300 . ?
C13 C14 1.357(15) . ?
C14 H14 0.9300 . ?
C14 C15 1.351(16) . ?
C15 H15 0.9300 . ?
C15 C16 1.429(13) . ?
C16 C17 1.398(14) . ?
Al1 N1 1.944(9) . ?
Al1 N2 2.022(9) . ?
Al1 N3 2.049(9) . ?
Al1 N4 1.923(9) . ?
Al1 O1 2.180(8) . ?
Al1 O2 1.784(7) . ?
Al2 N5 1.911(10) . ?
Al2 N6 2.074(9) . ?
Al2 N7 2.064(9) . ?
Al2 N8 1.937(9) . ?
Al2 O6 1.774(7) . ?
Al2 O7 2.147(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.362(14) . ?
C18 C19 1.432(15) . ?
C18 N1 1.378(13) . ?
C19 H19 0.9300 . ?
C19 N2 1.292(14) . ?
C20 H20 0.9300 . ?
C20 C21 1.444(14) . ?
C20 N3 1.271(13) . ?
C21 C22 1.385(15) . ?
C21 N4 1.377(13) . ?
C22 H22 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.539(15) . ?
C29 N2 1.437(12) . ?
C30 C31 1.570(14) . ?
C30 C32 1.538(14) . ?
C30 C33 1.521(15) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 N3 1.453(11) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C40 H40 0.9300 . ?
C40 C41 1.404(14) . ?
C41 C42 1.415(13) . ?
C41 N5 1.383(12) . ?
C42 H42 0.9300 . ?
C42 N6 1.295(13) . ?
C43 H43 0.9300 . ?
C43 C44 1.477(14) . ?
C43 N7 1.254(12) . ?
C44 C45 1.352(14) . ?
C44 N8 1.369(12) . ?
C45 H45 0.9300 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.508(14) . ?
C52 N6 1.481(11) . ?
C53 C54 1.544(16) . ?
C53 C55 1.546(15) . ?
C53 C56 1.519(15) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 N7 1.492(12) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C57 C58 1.510(17) . ?
C58 H58 0.9800 . ?
C58 C59 1.483(14) . ?
C58 O2 1.355(11) . ?
C59 O1 1.217(11) . ?
C59 O3 1.329(11) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C60 C61 1.489(14) . ?
C61 H61 0.9800 . ?
C61 C62 1.469(16) . ?
C61 O3 1.469(13) . ?
C62 O4 1.14(2) . ?
C62 O5 1.40(3) . ?
C62 O4A 1.43(7) . ?
C62 O5A 1.16(8) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C63 C64 1.530(18) . ?
C64 H64 0.9800 . ?
C64 C65 1.486(15) . ?
C64 O6 1.392(12) . ?
C65 O7 1.221(12) . ?
C65 O8 1.314(12) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C66 C67 1.492(18) . ?
C67 H67 0.9800 . ?
C67 C68 1.41(2) . ?
C67 O8 1.444(14) . ?
C68 O9 1.21(2) . ?
C68 O10 1.39(2) . ?
C68 O9A 1.16(5) . ?
C68 O10A 1.39(3) . ?
C69 H69A 0.9601 . ?
C69 H69B 0.9599 . ?
C69 H69C 0.9601 . ?
C69 C70 1.496(13) . ?
C70 H70 0.9800 . ?
C70 C71 1.567(14) . ?
C70 O10 1.501(12) . ?
C71 H71A 0.9599 . ?
C71 H71B 0.9603 . ?
C71 H71C 0.9601 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C72 C73 1.57(5) . ?
C73 H73 0.9800 . ?
C73 C74 1.59(4) . ?
C73 O5 1.54(6) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
O5A C73A 1.51(14) . ?
C73A H73A 0.9800 . ?
C73A C72A 1.95(13) . ?
C73A C74A 1.36(9) . ?
C72A H72D 0.9600 . ?
C72A H72E 0.9600 . ?
C72A H72F 0.9600 . ?
C74A H74D 0.9600 . ?
C74A H74E 0.9600 . ?
C74A H74F 0.9600 . ?
O10A C70A 1.479(13) . ?
C70A H70A 0.9800 . ?
C70A C71A 1.524(15) . ?
C70A C69A 1.548(14) . ?
C71A H71D 0.9599 . ?
C71A H71E 0.9601 . ?
C71A H71F 0.9603 . ?
C69A H69D 0.9602 . ?
C69A H69E 0.9599 . ?
C69A H69F 0.9601 . ?

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
C47 C46 C51 120.0 . . ?
C47 C46 C45 133.4(7) . . ?
C51 C46 C45 106.6(7) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C46 C51 N8 110.7(6) . . ?
C50 C51 C46 120.0 . . ?
C50 C51 N8 129.2(6) . . ?
C35 C34 C39 121.9(11) . . ?
N5 C34 C35 126.1(11) . . ?
N5 C34 C39 111.9(10) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 C34 119.0(13) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 120.6 . . ?
C35 C36 C37 118.7(13) . . ?
C37 C36 H36 120.6 . . ?
C36 C37 H37 118.3 . . ?
C38 C37 C36 123.3(13) . . ?
C38 C37 H37 118.3 . . ?
C37 C38 H38 120.6 . . ?
C37 C38 C39 118.7(14) . . ?
C39 C38 H38 120.6 . . ?
C38 C39 C34 118.3(12) . . ?
C40 C39 C34 105.4(10) . . ?
C40 C39 C38 136.3(14) . . ?
C24 C23 C28 118.9(12) . . ?
C24 C23 C22 132.4(13) . . ?
C28 C23 C22 108.7(11) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(14) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 121.1(14) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 118.3 . . ?
C25 C26 C27 123.4(14) . . ?
C27 C26 H26 118.3 . . ?
C26 C27 H27 121.9 . . ?
C28 C27 C26 116.1(13) . . ?
C28 C27 H27 121.9 . . ?
C27 C28 C23 120.9(11) . . ?
N4 C28 C23 108.4(10) . . ?
N4 C28 C27 130.7(11) . . ?
C12 C11 C16 120.3(8) . . ?
N1 C11 C12 129.4(9) . . ?
N1 C11 C16 110.4(8) . . ?
C11 C12 H12 121.2 . . ?
C13 C12 C11 117.6(9) . . ?
C13 C12 H12 121.2 . . ?
C12 C13 H13 118.2 . . ?
C14 C13 C12 123.6(10) . . ?
C14 C13 H13 118.2 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 120.9(10) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.3(11) . . ?
C16 C15 H15 120.4 . . ?
C11 C16 C15 118.3(9) . . ?
C17 C16 C11 104.8(9) . . ?
C17 C16 C15 136.9(11) . . ?
N1 Al1 N2 82.0(4) . . ?
N1 Al1 N3 100.2(3) . . ?
N1 Al1 O1 172.4(4) . . ?
N2 Al1 N3 79.2(4) . . ?
N2 Al1 O1 91.0(3) . . ?
N3 Al1 O1 81.2(3) . . ?
N4 Al1 N1 101.7(4) . . ?
N4 Al1 N2 159.5(4) . . ?
N4 Al1 N3 80.3(4) . . ?
N4 Al1 O1 85.9(3) . . ?
O2 Al1 N1 97.9(4) . . ?
O2 Al1 N2 98.7(4) . . ?
O2 Al1 N3 161.2(3) . . ?
O2 Al1 N4 100.7(4) . . ?
O2 Al1 O1 80.2(3) . . ?
N5 Al2 N6 80.2(4) . . ?
N5 Al2 N7 159.2(4) . . ?
N5 Al2 N8 100.6(4) . . ?
N5 Al2 O7 90.9(3) . . ?
N6 Al2 O7 83.3(3) . . ?
N7 Al2 N6 79.2(4) . . ?
N7 Al2 O7 88.4(3) . . ?
N8 Al2 N6 99.1(4) . . ?
N8 Al2 N7 80.9(4) . . ?
N8 Al2 O7 168.4(4) . . ?
O6 Al2 N5 102.9(4) . . ?
O6 Al2 N6 163.3(4) . . ?
O6 Al2 N7 97.4(4) . . ?
O6 Al2 N8 96.4(4) . . ?
O6 Al2 O7 80.3(3) . . ?
C16 C17 H17 125.9 . . ?
C18 C17 C16 108.1(10) . . ?
C18 C17 H17 125.9 . . ?
C17 C18 C19 133.9(11) . . ?
C17 C18 N1 111.4(9) . . ?
N1 C18 C19 114.5(10) . . ?
C18 C19 H19 121.3 . . ?
N2 C19 C18 117.5(10) . . ?
N2 C19 H19 121.3 . . ?
C21 C20 H20 121.3 . . ?
N3 C20 H20 121.3 . . ?
N3 C20 C21 117.5(10) . . ?
C22 C21 C20 133.8(12) . . ?
N4 C21 C20 112.6(10) . . ?
N4 C21 C22 113.5(10) . . ?
C23 C22 H22 128.4 . . ?
C21 C22 C23 103.1(11) . . ?
C21 C22 H22 128.4 . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
N2 C29 H29A 109.3 . . ?
N2 C29 H29B 109.3 . . ?
N2 C29 C30 111.6(8) . . ?
C29 C30 C31 113.0(8) . . ?
C32 C30 C29 111.0(10) . . ?
C32 C30 C31 104.2(9) . . ?
C33 C30 C29 110.6(9) . . ?
C33 C30 C31 107.3(10) . . ?
C33 C30 C32 110.6(9) . . ?
C30 C31 H31A 108.6 . . ?
C30 C31 H31B 108.6 . . ?
H31A C31 H31B 107.6 . . ?
N3 C31 C30 114.6(8) . . ?
N3 C31 H31A 108.6 . . ?
N3 C31 H31B 108.6 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C40 H40 126.3 . . ?
C39 C40 C41 107.3(11) . . ?
C41 C40 H40 126.3 . . ?
C40 C41 C42 131.8(11) . . ?
N5 C41 C40 111.8(9) . . ?
N5 C41 C42 116.2(9) . . ?
C41 C42 H42 122.6 . . ?
N6 C42 C41 114.7(9) . . ?
N6 C42 H42 122.6 . . ?
C44 C43 H43 121.9 . . ?
N7 C43 H43 121.9 . . ?
N7 C43 C44 116.2(10) . . ?
C45 C44 C43 130.3(10) . . ?
C45 C44 N8 115.1(10) . . ?
N8 C44 C43 114.1(10) . . ?
C46 C45 H45 128.1 . . ?
C44 C45 C46 103.9(10) . . ?
C44 C45 H45 128.1 . . ?
H52A C52 H52B 107.5 . . ?
C53 C52 H52A 108.5 . . ?
C53 C52 H52B 108.5 . . ?
N6 C52 H52A 108.5 . . ?
N6 C52 H52B 108.5 . . ?
N6 C52 C53 115.1(9) . . ?
C52 C53 C54 113.0(9) . . ?
C52 C53 C55 109.3(10) . . ?
C52 C53 C56 108.2(10) . . ?
C54 C53 C55 109.9(9) . . ?
C56 C53 C54 107.8(10) . . ?
C56 C53 C55 108.5(9) . . ?
C53 C54 H54A 109.4 . . ?
C53 C54 H54B 109.4 . . ?
H54A C54 H54B 108.0 . . ?
N7 C54 C53 111.4(9) . . ?
N7 C54 H54A 109.4 . . ?
N7 C54 H54B 109.4 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
C57 C58 H58 108.8 . . ?
C59 C58 C57 108.5(9) . . ?
C59 C58 H58 108.8 . . ?
O2 C58 C57 112.2(10) . . ?
O2 C58 H58 108.8 . . ?
O2 C58 C59 109.8(9) . . ?
O1 C59 C58 120.6(9) . . ?
O1 C59 O3 124.1(9) . . ?
O3 C59 C58 115.2(9) . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
C61 C60 H60C 109.5 . . ?
C60 C61 H61 109.9 . . ?
C62 C61 C60 111.7(10) . . ?
C62 C61 H61 109.9 . . ?
O3 C61 C60 107.2(10) . . ?
O3 C61 H61 109.9 . . ?
O3 C61 C62 108.3(10) . . ?
O4 C62 C61 131.8(17) . . ?
O4 C62 O5 122(2) . . ?
O5 C62 C61 106.1(18) . . ?
O4A C62 C61 114(3) . . ?
O5A C62 C61 116(4) . . ?
O5A C62 O4A 128(5) . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
C63 C64 H64 109.0 . . ?
C65 C64 C63 110.8(11) . . ?
C65 C64 H64 109.0 . . ?
O6 C64 C63 111.8(11) . . ?
O6 C64 H64 109.0 . . ?
O6 C64 C65 107.1(9) . . ?
O7 C65 C64 121.2(10) . . ?
O7 C65 O8 122.2(10) . . ?
O8 C65 C64 116.5(10) . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C67 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
C67 C66 H66C 109.5 . . ?
C66 C67 H67 109.9 . . ?
C68 C67 C66 112.4(15) . . ?
C68 C67 H67 109.9 . . ?
C68 C67 O8 109.1(12) . . ?
O8 C67 C66 105.7(11) . . ?
O8 C67 H67 109.9 . . ?
O9 C68 C67 131(2) . . ?
O9 C68 O10 117.7(19) . . ?
O10 C68 C67 110.6(15) . . ?
O9A C68 C67 117(4) . . ?
O9A C68 O10A 119(4) . . ?
O10A C68 C67 124(2) . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C70 C69 H69A 109.0 . . ?
C70 C69 H69B 109.9 . . ?
C70 C69 H69C 109.4 . . ?
C69 C70 H70 111.8 . . ?
C69 C70 C71 107(2) . . ?
C69 C70 O10 106.9(16) . . ?
C71 C70 H70 111.8 . . ?
O10 C70 H70 111.8 . . ?
O10 C70 C71 107.4(17) . . ?
C70 C71 H71A 108.8 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 110.1 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.4 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C73 C72 H72A 109.5 . . ?
C73 C72 H72B 109.5 . . ?
C73 C72 H72C 109.5 . . ?
C72 C73 H73 116.3 . . ?
C72 C73 C74 102(2) . . ?
C74 C73 H73 116.3 . . ?
O5 C73 C72 106(3) . . ?
O5 C73 H73 116.3 . . ?
O5 C73 C74 97(3) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C11 N1 Al1 141.4(7) . . ?
C11 N1 C18 105.3(8) . . ?
C18 N1 Al1 113.4(6) . . ?
C19 N2 Al1 112.6(7) . . ?
C19 N2 C29 119.7(9) . . ?
C29 N2 Al1 125.0(7) . . ?
C20 N3 Al1 113.4(7) . . ?
C20 N3 C31 119.2(9) . . ?
C31 N3 Al1 127.3(8) . . ?
C28 N4 Al1 137.6(8) . . ?
C28 N4 C21 106.2(9) . . ?
C21 N4 Al1 116.1(7) . . ?
C34 N5 Al2 141.1(8) . . ?
C41 N5 C34 103.6(9) . . ?
C41 N5 Al2 115.1(7) . . ?
C42 N6 Al2 113.8(7) . . ?
C42 N6 C52 120.4(9) . . ?
C52 N6 Al2 125.5(8) . . ?
C43 N7 Al2 113.6(7) . . ?
C43 N7 C54 119.3(10) . . ?
C54 N7 Al2 124.2(7) . . ?
C51 N8 Al2 141.3(6) . . ?
C44 N8 C51 103.5(8) . . ?
C44 N8 Al2 114.1(7) . . ?
C59 O1 Al1 106.6(6) . . ?
C58 O2 Al1 120.8(6) . . ?
C59 O3 C61 117.3(8) . . ?
C62 O5 C73 108(3) . . ?
C64 O6 Al2 122.3(7) . . ?
C65 O7 Al2 108.4(7) . . ?
C65 O8 C67 119.0(9) . . ?
C68 O10 C70 115.7(16) . . ?
C62 O5A C73A 149(8) . . ?
O5A C73A H73A 119.3 . . ?
O5A C73A C72A 85(6) . . ?
C72A C73A H73A 119.3 . . ?
C74A C73A O5A 118(9) . . ?
C74A C73A H73A 119.3 . . ?
C74A C73A C72A 84(6) . . ?
C73A C72A H72D 109.5 . . ?
C73A C72A H72E 109.5 . . ?
C73A C72A H72F 109.5 . . ?
H72D C72A H72E 109.5 . . ?
H72D C72A H72F 109.5 . . ?
H72E C72A H72F 109.5 . . ?
C73A C74A H74D 109.5 . . ?
C73A C74A H74E 109.5 . . ?
C73A C74A H74F 109.5 . . ?
H74D C74A H74E 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 109.5 . . ?
C68 O10A C70A 120(4) . . ?
O10A C70A H70A 119.9 . . ?
O10A C70A C71A 91(3) . . ?
O10A C70A C69A 93(3) . . ?
C71A C70A H70A 119.9 . . ?
C71A C70A C69A 107(3) . . ?
C69A C70A H70A 119.9 . . ?
C70A C71A H71D 112.9 . . ?
C70A C71A H71E 111.7 . . ?
C70A C71A H71F 103.7 . . ?
H71D C71A H71E 109.5 . . ?
H71D C71A H71F 109.5 . . ?
H71E C71A H71F 109.5 . . ?
C70A C69A H69D 110.2 . . ?
C70A C69A H69E 109.9 . . ?
C70A C69A H69F 108.3 . . ?
H69D C69A H69E 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 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
C46 C47 C48 C49 0.0 . . . . ?
C46 C51 N8 Al2 170.3(8) . . . . ?
C46 C51 N8 C44 3.8(8) . . . . ?
C47 C46 C51 C50 0.0 . . . . ?
C47 C46 C51 N8 176.4(7) . . . . ?
C47 C46 C45 C44 -178.7(7) . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C46 0.0 . . . . ?
C49 C50 C51 N8 -175.7(8) . . . . ?
C50 C51 N8 Al2 -13.7(14) . . . . ?
C50 C51 N8 C44 179.8(7) . . . . ?
C51 C46 C47 C48 0.0 . . . . ?
C51 C46 C45 C44 -0.1(10) . . . . ?
C34 C35 C36 C37 3.0(19) . . . . ?
C34 C39 C40 C41 -1.0(13) . . . . ?
C35 C34 C39 C38 0.4(17) . . . . ?
C35 C34 C39 C40 177.4(10) . . . . ?
C35 C34 N5 Al2 -3.5(18) . . . . ?
C35 C34 N5 C41 -177.2(10) . . . . ?
C35 C36 C37 C38 -4(2) . . . . ?
C36 C37 C38 C39 3(2) . . . . ?
C37 C38 C39 C34 -1.3(18) . . . . ?
C37 C38 C39 C40 -177.1(14) . . . . ?
C38 C39 C40 C41 175.2(13) . . . . ?
C39 C34 C35 C36 -1.3(17) . . . . ?
C39 C34 N5 Al2 171.9(9) . . . . ?
C39 C34 N5 C41 -1.7(12) . . . . ?
C39 C40 C41 C42 -174.8(11) . . . . ?
C39 C40 C41 N5 -0.1(13) . . . . ?
C23 C24 C25 C26 1(2) . . . . ?
C23 C28 N4 Al1 179.5(8) . . . . ?
C23 C28 N4 C21 0.1(11) . . . . ?
C24 C23 C28 C27 -0.9(16) . . . . ?
C24 C23 C28 N4 177.9(9) . . . . ?
C24 C23 C22 C21 -177.6(12) . . . . ?
C24 C25 C26 C27 -2(2) . . . . ?
C25 C26 C27 C28 1.1(19) . . . . ?
C26 C27 C28 C23 0.2(16) . . . . ?
C26 C27 C28 N4 -178.3(11) . . . . ?
C27 C28 N4 Al1 -1.9(18) . . . . ?
C27 C28 N4 C21 178.7(11) . . . . ?
C28 C23 C24 C25 0.3(18) . . . . ?
C28 C23 C22 C21 0.0(12) . . . . ?
C11 C12 C13 C14 0.7(15) . . . . ?
C11 C16 C17 C18 0.4(12) . . . . ?
C12 C11 C16 C15 -2.0(14) . . . . ?
C12 C11 C16 C17 179.2(9) . . . . ?
C12 C11 N1 Al1 1.2(17) . . . . ?
C12 C11 N1 C18 -179.5(10) . . . . ?
C12 C13 C14 C15 0.7(18) . . . . ?
C13 C14 C15 C16 -2.8(17) . . . . ?
C14 C15 C16 C11 3.4(15) . . . . ?
C14 C15 C16 C17 -178.3(13) . . . . ?
C15 C16 C17 C18 -178.1(12) . . . . ?
C16 C11 C12 C13 0.0(13) . . . . ?
C16 C11 N1 Al1 -179.7(8) . . . . ?
C16 C11 N1 C18 -0.3(10) . . . . ?
C16 C17 C18 C19 -175.6(12) . . . . ?
C16 C17 C18 N1 -0.7(13) . . . . ?
C17 C18 C19 N2 177.6(13) . . . . ?
C17 C18 N1 C11 0.6(12) . . . . ?
C17 C18 N1 Al1 -179.8(8) . . . . ?
C18 C19 N2 Al1 -0.3(13) . . . . ?
C18 C19 N2 C29 -162.4(10) . . . . ?
C19 C18 N1 C11 176.6(9) . . . . ?
C19 C18 N1 Al1 -3.9(12) . . . . ?
C20 C21 C22 C23 175.9(11) . . . . ?
C20 C21 N4 C28 -176.8(8) . . . . ?
C20 C21 N4 Al1 3.6(11) . . . . ?
C21 C20 N3 Al1 -1.0(12) . . . . ?
C21 C20 N3 C31 175.7(8) . . . . ?
C22 C23 C24 C25 177.7(12) . . . . ?
C22 C23 C28 C27 -178.9(10) . . . . ?
C22 C23 C28 N4 -0.1(12) . . . . ?
C22 C21 N4 C28 -0.1(12) . . . . ?
C22 C21 N4 Al1 -179.6(7) . . . . ?
C29 C30 C31 N3 47.9(12) . . . . ?
C30 C29 N2 Al1 -69.3(10) . . . . ?
C30 C29 N2 C19 90.4(12) . . . . ?
C30 C31 N3 Al1 -53.2(11) . . . . ?
C30 C31 N3 C20 130.7(11) . . . . ?
C32 C30 C31 N3 168.5(10) . . . . ?
C33 C30 C31 N3 -74.2(11) . . . . ?
C40 C41 C42 N6 173.6(10) . . . . ?
C40 C41 N5 C34 1.1(11) . . . . ?
C40 C41 N5 Al2 -174.5(7) . . . . ?
C41 C42 N6 Al2 0.5(12) . . . . ?
C41 C42 N6 C52 -173.2(8) . . . . ?
C42 C41 N5 C34 176.8(9) . . . . ?
C42 C41 N5 Al2 1.1(11) . . . . ?
C43 C44 C45 C46 174.6(11) . . . . ?
C43 C44 N8 C51 -177.3(9) . . . . ?
C43 C44 N8 Al2 11.8(12) . . . . ?
C44 C43 N7 Al2 1.9(13) . . . . ?
C44 C43 N7 C54 163.5(10) . . . . ?
C45 C46 C47 C48 178.5(10) . . . . ?
C45 C46 C51 C50 -178.9(7) . . . . ?
C45 C46 C51 N8 -2.4(7) . . . . ?
C45 C44 N8 C51 -4.1(12) . . . . ?
C45 C44 N8 Al2 -174.9(8) . . . . ?
C52 C53 C54 N7 -0.4(13) . . . . ?
C53 C52 N6 Al2 56.8(12) . . . . ?
C53 C52 N6 C42 -130.4(11) . . . . ?
C53 C54 N7 Al2 64.9(12) . . . . ?
C53 C54 N7 C43 -94.6(12) . . . . ?
C55 C53 C54 N7 -122.7(10) . . . . ?
C56 C53 C54 N7 119.2(10) . . . . ?
C57 C58 C59 O1 119.3(12) . . . . ?
C57 C58 C59 O3 -63.8(13) . . . . ?
C57 C58 O2 Al1 -129.8(10) . . . . ?
C58 C59 O1 Al1 11.3(11) . . . . ?
C58 C59 O3 C61 -176.2(9) . . . . ?
C59 C58 O2 Al1 -9.1(12) . . . . ?
C60 C61 C62 O4 106(2) . . . . ?
C60 C61 C62 O5 -71(2) . . . . ?
C60 C61 C62 O4A 102(4) . . . . ?
C60 C61 C62 O5A -61(5) . . . . ?
C60 C61 O3 C59 168.4(10) . . . . ?
C61 C62 O5 C73 171(3) . . . . ?
C61 C62 O5A C73A -162(14) . . . . ?
C62 C61 O3 C59 -70.9(12) . . . . ?
C62 O5A C73A C72A -84(16) . . . . ?
C62 O5A C73A C74A -165(12) . . . . ?
C63 C64 C65 O7 123.0(13) . . . . ?
C63 C64 C65 O8 -53.6(16) . . . . ?
C63 C64 O6 Al2 -129.1(11) . . . . ?
C64 C65 O7 Al2 4.5(13) . . . . ?
C64 C65 O8 C67 171.2(12) . . . . ?
C65 C64 O6 Al2 -7.6(13) . . . . ?
C66 C67 C68 O9 100(2) . . . . ?
C66 C67 C68 O10 -90.5(17) . . . . ?
C66 C67 C68 O9A 68(5) . . . . ?
C66 C67 C68 O10A -103(3) . . . . ?
C66 C67 O8 C65 175.9(13) . . . . ?
C67 C68 O10 C70 177.1(14) . . . . ?
C67 C68 O10A C70A -146(3) . . . . ?
C68 C67 O8 C65 -63.0(16) . . . . ?
C68 O10A C70A C71A 136(3) . . . . ?
C68 O10A C70A C69A -117(3) . . . . ?
C69 C70 O10 C68 -135.5(19) . . . . ?
C71 C70 O10 C68 110(2) . . . . ?
C72 C73 O5 C62 -109(3) . . . . ?
C74 C73 O5 C62 146(2) . . . . ?
N1 C11 C12 C13 179.1(10) . . . . ?
N1 C11 C16 C15 178.8(9) . . . . ?
N1 C11 C16 C17 -0.1(11) . . . . ?
N1 Al1 O2 C58 -175.8(8) . . . . ?
N1 C18 C19 N2 2.8(15) . . . . ?
N2 Al1 O2 C58 101.1(8) . . . . ?
N2 C29 C30 C31 6.4(12) . . . . ?
N2 C29 C30 C32 -110.2(10) . . . . ?
N2 C29 C30 C33 126.7(10) . . . . ?
N3 Al1 O2 C58 19.1(16) . . . . ?
N3 C20 C21 C22 -177.5(11) . . . . ?
N3 C20 C21 N4 -1.6(14) . . . . ?
N4 Al1 O2 C58 -72.2(8) . . . . ?
N4 C21 C22 C23 0.0(12) . . . . ?
N5 C34 C35 C36 173.7(11) . . . . ?
N5 C34 C39 C38 -175.3(10) . . . . ?
N5 C34 C39 C40 1.7(13) . . . . ?
N5 Al2 O6 C64 96.7(9) . . . . ?
N5 C41 C42 N6 -1.0(14) . . . . ?
N6 Al2 O6 C64 -2.2(18) . . . . ?
N6 C52 C53 C54 -55.5(13) . . . . ?
N6 C52 C53 C55 67.2(12) . . . . ?
N6 C52 C53 C56 -174.9(10) . . . . ?
N7 Al2 O6 C64 -79.2(9) . . . . ?
N7 C43 C44 C45 179.0(12) . . . . ?
N7 C43 C44 N8 -9.0(15) . . . . ?
N8 Al2 O6 C64 -160.9(9) . . . . ?
N8 C44 C45 C46 2.6(13) . . . . ?
O1 Al1 O2 C58 11.6(7) . . . . ?
O1 C59 O3 C61 0.5(14) . . . . ?
O2 C58 C59 O1 -3.6(14) . . . . ?
O2 C58 C59 O3 173.3(8) . . . . ?
O3 C59 O1 Al1 -165.3(8) . . . . ?
O3 C61 C62 O4 -12(3) . . . . ?
O3 C61 C62 O5 171.3(18) . . . . ?
O3 C61 C62 O4A -15(4) . . . . ?
O3 C61 C62 O5A -179(5) . . . . ?
O4 C62 O5 C73 -6(4) . . . . ?
O6 C64 C65 O7 0.8(16) . . . . ?
O6 C64 C65 O8 -175.8(10) . . . . ?
O7 Al2 O6 C64 7.9(9) . . . . ?
O7 C65 O8 C67 -5.4(17) . . . . ?
O8 C65 O7 Al2 -179.1(9) . . . . ?
O8 C67 C68 O9 -17(3) . . . . ?
O8 C67 C68 O10 152.6(13) . . . . ?
O8 C67 C68 O9A -49(5) . . . . ?
O8 C67 C68 O10A 140(3) . . . . ?
O9 C68 O10 C70 -12(3) . . . . ?
O4A C62 O5A C73A 37(19) . . . . ?
O9A C68 O10A C70A 44(6) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.454 0.696 0.387 283 68 ' '
2 0.546 0.196 0.613 283 68 ' '
3 0.245 -0.007 0.992 24 0 ' '
4 0.755 0.493 1.008 24 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
