# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1562110'
loop_
_audit_author_name
_audit_author_address
'L Q'
;Shanxi University
China
;
_audit_update_record             
;
2018-09-26 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H21 Al N2 O'
_chemical_formula_weight         248.30

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   10.0772(4)
_cell_length_b                   18.7181(7)
_cell_length_c                   15.9632(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.6530(10)
_cell_angle_gamma                90
_cell_volume                     3009.8(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    14000
_cell_measurement_theta_min      2.9745
_cell_measurement_theta_max      28.271

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.096
_exptl_crystal_F_000             1072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.123
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28140
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.971
_diffrn_reflns_theta_max         28.260
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7425
_reflns_number_gt                5842
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+1.3212P] 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         7425
_refine_ls_number_parameters     319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1092
_refine_ls_wR_factor_gt          0.0982
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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 0.26152(4) 0.19018(2) 0.23959(3) 0.03294(11) Uani 1 1 d . . . . .
Al2 Al 0.93476(4) 0.16790(2) 0.56287(3) 0.03183(11) Uani 1 1 d . . . . .
N1 N 0.35208(11) 0.15257(6) 0.34105(7) 0.0310(2) Uani 1 1 d . . . . .
N2 N 0.46732(13) 0.09275(7) 0.48418(8) 0.0397(3) Uani 1 1 d . . . . .
C4 C 0.40301(13) 0.19543(7) 0.40182(8) 0.0279(3) Uani 1 1 d . . . . .
C3 C 0.46259(13) 0.16305(7) 0.47530(9) 0.0310(3) Uani 1 1 d . . . . .
C7 C 0.36587(13) 0.30852(7) 0.32188(9) 0.0300(3) Uani 1 1 d . . . . .
C6 C 0.39873(13) 0.27179(7) 0.39321(8) 0.0301(3) Uani 1 1 d . . . . .
H6 H 0.420848 0.299214 0.441711 0.036 Uiso 1 1 calc R U . . .
C5 C 0.52132(15) 0.20690(8) 0.54512(9) 0.0382(3) Uani 1 1 d . . . . .
H5A H 0.450324 0.231860 0.573915 0.057 Uiso 1 1 calc R U . . .
H5B H 0.582917 0.241950 0.522385 0.057 Uiso 1 1 calc R U . . .
H5C H 0.569270 0.175683 0.584892 0.057 Uiso 1 1 calc R U . . .
C8 C 0.36867(15) 0.38965(7) 0.31651(9) 0.0331(3) Uani 1 1 d . . . . .
C2 C 0.41478(17) 0.05192(8) 0.42225(11) 0.0441(4) Uani 1 1 d . . . . .
H2 H 0.417100 0.001417 0.428047 0.053 Uiso 1 1 calc R U . . .
C12 C 0.32838(17) 0.13698(9) 0.14439(10) 0.0452(4) Uani 1 1 d . . . . .
H12A H 0.302068 0.161359 0.092182 0.068 Uiso 1 1 calc R U . . .
H12B H 0.291184 0.088601 0.144183 0.068 Uiso 1 1 calc R U . . .
H12C H 0.425432 0.134276 0.149038 0.068 Uiso 1 1 calc R U . . .
C1 C 0.35844(16) 0.08085(8) 0.35157(10) 0.0396(3) Uani 1 1 d . . . . .
H1 H 0.323055 0.050291 0.308990 0.048 Uiso 1 1 calc R U . . .
C11 C 0.22778(16) 0.41519(9) 0.29273(11) 0.0467(4) Uani 1 1 d . . . . .
H11A H 0.198874 0.393247 0.239532 0.070 Uiso 1 1 calc R U . . .
H11B H 0.227569 0.467302 0.286769 0.070 Uiso 1 1 calc R U . . .
H11C H 0.166962 0.401335 0.336700 0.070 Uiso 1 1 calc R U . . .
C9 C 0.41390(19) 0.42536(8) 0.39845(11) 0.0483(4) Uani 1 1 d . . . . .
H9A H 0.352229 0.413082 0.442574 0.072 Uiso 1 1 calc R U . . .
H9B H 0.415304 0.477300 0.390845 0.072 Uiso 1 1 calc R U . . .
H9C H 0.503186 0.408607 0.414514 0.072 Uiso 1 1 calc R U . . .
C13 C 0.07176(17) 0.18914(12) 0.26086(12) 0.0593(5) Uani 1 1 d . . . . .
H13A H 0.054504 0.217886 0.310683 0.089 Uiso 1 1 calc R U . . .
H13B H 0.042789 0.139867 0.270142 0.089 Uiso 1 1 calc R U . . .
H13C H 0.022709 0.209148 0.212417 0.089 Uiso 1 1 calc R U . . .
C10 C 0.46311(17) 0.41128(9) 0.24705(11) 0.0467(4) Uani 1 1 d . . . . .
H10A H 0.553064 0.394652 0.261596 0.070 Uiso 1 1 calc R U . . .
H10B H 0.463373 0.463404 0.241308 0.070 Uiso 1 1 calc R U . . .
H10C H 0.433128 0.389578 0.193935 0.070 Uiso 1 1 calc R U . . .
O1 O 0.33140(11) 0.27701(5) 0.25061(6) 0.0396(2) Uani 1 1 d . . . . .
N3 N 0.83209(12) 0.13573(6) 0.46298(7) 0.0321(3) Uani 1 1 d . . . . .
N4 N 0.70284(14) 0.08447(7) 0.31946(9) 0.0455(3) Uani 1 1 d . . . . .
C20 C 0.85278(13) 0.29106(7) 0.48390(8) 0.0279(3) Uani 1 1 d . . . . .
C17 C 0.79087(13) 0.18171(7) 0.40264(8) 0.0289(3) Uani 1 1 d . . . . .
C18 C 0.67898(16) 0.20148(9) 0.25912(9) 0.0403(3) Uani 1 1 d . . . . .
H18A H 0.629138 0.173492 0.216944 0.060 Uiso 1 1 calc R U . . .
H18B H 0.755955 0.223569 0.233348 0.060 Uiso 1 1 calc R U . . .
H18C H 0.621573 0.238821 0.281300 0.060 Uiso 1 1 calc R U . . .
C19 C 0.81222(13) 0.25719(7) 0.41217(8) 0.0299(3) Uani 1 1 d . . . . .
H19 H 0.796589 0.286130 0.363999 0.036 Uiso 1 1 calc R U . . .
C16 C 0.72493(14) 0.15372(8) 0.32862(9) 0.0335(3) Uani 1 1 d . . . . .
C21 C 0.87336(15) 0.37146(8) 0.48945(9) 0.0354(3) Uani 1 1 d . . . . .
C25 C 0.8679(2) 0.11728(10) 0.65996(11) 0.0521(4) Uani 1 1 d . . . . .
H25A H 0.898348 0.141531 0.711408 0.078 Uiso 1 1 calc R U . . .
H25B H 0.901105 0.068074 0.660193 0.078 Uiso 1 1 calc R U . . .
H25C H 0.770607 0.116831 0.656984 0.078 Uiso 1 1 calc R U . . .
C15 C 0.74444(19) 0.04054(9) 0.38148(12) 0.0515(4) Uani 1 1 d . . . . .
H15 H 0.728979 -0.009313 0.375810 0.062 Uiso 1 1 calc R U . . .
C14 C 0.80801(17) 0.06519(8) 0.45218(11) 0.0435(4) Uani 1 1 d . . . . .
H14 H 0.835850 0.032352 0.494521 0.052 Uiso 1 1 calc R U . . .
C23 C 0.8419(2) 0.40993(9) 0.40704(11) 0.0512(4) Uani 1 1 d . . . . .
H23A H 0.898954 0.391285 0.363412 0.077 Uiso 1 1 calc R U . . .
H23B H 0.857913 0.461240 0.414153 0.077 Uiso 1 1 calc R U . . .
H23C H 0.748626 0.401975 0.390590 0.077 Uiso 1 1 calc R U . . .
C26 C 1.12242(16) 0.16035(11) 0.53620(12) 0.0529(4) Uani 1 1 d . . . . .
H26A H 1.142473 0.194121 0.491392 0.079 Uiso 1 1 calc R U . . .
H26B H 1.141575 0.111612 0.517641 0.079 Uiso 1 1 calc R U . . .
H26C H 1.177249 0.171515 0.586186 0.079 Uiso 1 1 calc R U . . .
C24 C 1.02023(19) 0.38311(10) 0.51376(13) 0.0568(5) Uani 1 1 d . . . . .
H24A H 1.039524 0.361673 0.568776 0.085 Uiso 1 1 calc R U . . .
H24B H 1.039050 0.434452 0.516160 0.085 Uiso 1 1 calc R U . . .
H24C H 1.075901 0.360659 0.471857 0.085 Uiso 1 1 calc R U . . .
C22 C 0.7867(2) 0.40104(10) 0.55821(13) 0.0616(5) Uani 1 1 d . . . . .
H22A H 0.693133 0.391689 0.543817 0.092 Uiso 1 1 calc R U . . .
H22B H 0.800950 0.452658 0.563412 0.092 Uiso 1 1 calc R U . . .
H22C H 0.810456 0.377756 0.611548 0.092 Uiso 1 1 calc R U . . .
O2 O 0.87740(10) 0.25726(5) 0.55513(6) 0.0342(2) 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 1.7779(11) . ?
Al1 C13 1.9519(18) . ?
Al1 C12 1.9530(16) . ?
Al1 N1 1.9663(12) . ?
Al2 O2 1.7728(11) . ?
Al2 C25 1.9531(17) . ?
Al2 C26 1.9555(17) . ?
Al2 N3 1.9698(12) . ?
N1 C4 1.3488(18) . ?
N1 C1 1.3542(18) . ?
N2 C3 1.3241(18) . ?
N2 C2 1.346(2) . ?
C4 C3 1.4363(18) . ?
C4 C6 1.4365(18) . ?
C3 C5 1.493(2) . ?
C7 O1 1.3191(17) . ?
C7 C6 1.3627(18) . ?
C7 C8 1.5213(18) . ?
C8 C9 1.527(2) . ?
C8 C11 1.535(2) . ?
C8 C10 1.536(2) . ?
C2 C1 1.361(2) . ?
N3 C17 1.3484(18) . ?
N3 C14 1.3527(18) . ?
N4 C16 1.3225(19) . ?
N4 C15 1.345(2) . ?
C20 O2 1.3185(16) . ?
C20 C19 1.3613(18) . ?
C20 C21 1.5215(18) . ?
C17 C19 1.4366(18) . ?
C17 C16 1.4376(18) . ?
C18 C16 1.488(2) . ?
C21 C22 1.526(2) . ?
C21 C23 1.525(2) . ?
C21 C24 1.535(2) . ?
C15 C14 1.362(2) . ?

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 C13 112.28(8) . . ?
O1 Al1 C12 113.49(7) . . ?
C13 Al1 C12 119.47(8) . . ?
O1 Al1 N1 94.17(5) . . ?
C13 Al1 N1 106.67(7) . . ?
C12 Al1 N1 107.22(7) . . ?
O2 Al2 C25 113.19(7) . . ?
O2 Al2 C26 111.62(7) . . ?
C25 Al2 C26 119.72(8) . . ?
O2 Al2 N3 93.98(5) . . ?
C25 Al2 N3 107.99(7) . . ?
C26 Al2 N3 106.87(7) . . ?
C4 N1 C1 118.99(12) . . ?
C4 N1 Al1 122.50(9) . . ?
C1 N1 Al1 118.45(10) . . ?
C3 N2 C2 118.26(13) . . ?
N1 C4 C3 118.54(12) . . ?
N1 C4 C6 120.89(12) . . ?
C3 C4 C6 120.57(13) . . ?
N2 C3 C4 121.31(14) . . ?
N2 C3 C5 117.01(12) . . ?
C4 C3 C5 121.67(12) . . ?
O1 C7 C6 123.15(12) . . ?
O1 C7 C8 113.74(11) . . ?
C6 C7 C8 123.10(13) . . ?
C7 C6 C4 125.99(13) . . ?
C7 C8 C9 113.23(12) . . ?
C7 C8 C11 107.84(13) . . ?
C9 C8 C11 109.06(13) . . ?
C7 C8 C10 108.46(11) . . ?
C9 C8 C10 109.09(14) . . ?
C11 C8 C10 109.09(12) . . ?
N2 C2 C1 121.92(14) . . ?
N1 C1 C2 120.97(15) . . ?
C7 O1 Al1 125.99(9) . . ?
C17 N3 C14 118.78(13) . . ?
C17 N3 Al2 121.80(9) . . ?
C14 N3 Al2 119.33(11) . . ?
C16 N4 C15 118.03(14) . . ?
O2 C20 C19 123.12(12) . . ?
O2 C20 C21 113.74(11) . . ?
C19 C20 C21 123.14(12) . . ?
N3 C17 C19 120.66(12) . . ?
N3 C17 C16 118.69(12) . . ?
C19 C17 C16 120.65(13) . . ?
C20 C19 C17 125.98(13) . . ?
N4 C16 C17 121.36(14) . . ?
N4 C16 C18 117.29(13) . . ?
C17 C16 C18 121.35(13) . . ?
C20 C21 C22 108.71(13) . . ?
C20 C21 C23 113.09(12) . . ?
C22 C21 C23 109.89(15) . . ?
C20 C21 C24 106.51(13) . . ?
C22 C21 C24 109.52(15) . . ?
C23 C21 C24 109.02(14) . . ?
N4 C15 C14 122.15(15) . . ?
N3 C14 C15 120.98(16) . . ?
C20 O2 Al2 124.45(9) . . ?

_refine_diff_density_max         0.291
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.038

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

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1562113'
loop_
_audit_author_name
_audit_author_address
'L Q'
;Shanxi University
China
;
_audit_update_record             
;
2018-09-26 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H19 Al N2 O'
_chemical_formula_weight         282.31

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                   7.2328(3)
_cell_length_b                   21.7930(10)
_cell_length_c                   9.9600(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.2000(10)
_cell_angle_gamma                90
_cell_volume                     1507.60(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8119
_cell_measurement_theta_min      2.833
_cell_measurement_theta_max      28.2845

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_F_000             600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.132
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14293
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.834
_diffrn_reflns_theta_max         28.299
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3727
_reflns_number_gt                3142
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0688P)²+0.4583P] 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         3727
_refine_ls_number_parameters     185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1253
_refine_ls_wR_factor_gt          0.1172
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.59409(7) 0.92750(2) 0.67756(4) 0.03063(14) Uani 1 1 d . . . . .
N1 N 0.69833(17) 0.87524(5) 0.84252(12) 0.0284(3) Uani 1 1 d . . . . .
O1 O 0.55784(16) 0.99239(5) 0.77533(11) 0.0371(3) Uani 1 1 d . . . . .
C8 C 0.66635(19) 1.07289(6) 0.93732(14) 0.0249(3) Uani 1 1 d . . . . .
C4 C 0.77777(18) 0.90001(6) 0.97076(14) 0.0252(3) Uani 1 1 d . . . . .
C6 C 0.77158(19) 0.96465(6) 0.99274(14) 0.0266(3) Uani 1 1 d . . . . .
H6 H 0.848639 0.979880 1.079757 0.032 Uiso 1 1 calc R U . . .
C7 C 0.66606(18) 1.00683(6) 0.90132(13) 0.0251(3) Uani 1 1 d . . . . .
C10 C 0.7555(2) 1.15789(7) 1.09876(16) 0.0361(3) Uani 1 1 d . . . . .
H10 H 0.816513 1.172272 1.190469 0.043 Uiso 1 1 calc R U . . .
C3 C 0.86699(19) 0.85956(7) 1.08436(15) 0.0295(3) Uani 1 1 d . . . . .
C12 C 0.5824(2) 1.17721(7) 0.86210(17) 0.0350(3) Uani 1 1 d . . . . .
H12 H 0.522981 1.205044 0.789440 0.042 Uiso 1 1 calc R U . . .
C11 C 0.6704(2) 1.19976(7) 0.99488(17) 0.0336(3) Uani 1 1 d . . . . .
C13 C 0.5793(2) 1.11479(6) 0.83319(15) 0.0297(3) Uani 1 1 d . . . . .
H13 H 0.517178 1.100532 0.741554 0.036 Uiso 1 1 calc R U . . .
C9 C 0.7531(2) 1.09546(7) 1.07127(15) 0.0329(3) Uani 1 1 d . . . . .
H9 H 0.811291 1.067729 1.144472 0.039 Uiso 1 1 calc R U . . .
C5 C 0.9555(2) 0.88453(8) 1.22768(15) 0.0383(4) Uani 1 1 d . . . . .
H5A H 1.013892 0.850947 1.290735 0.057 Uiso 1 1 calc R U . . .
H5B H 0.855942 0.904390 1.262013 0.057 Uiso 1 1 calc R U . . .
H5C H 1.054773 0.914628 1.224259 0.057 Uiso 1 1 calc R U . . .
C1 C 0.7031(2) 0.81344(7) 0.82820(17) 0.0367(3) Uani 1 1 d . . . . .
H1 H 0.645101 0.795362 0.739652 0.044 Uiso 1 1 calc R U . . .
C15 C 0.3540(3) 0.89118(8) 0.56546(17) 0.0458(4) Uani 1 1 d . . . . .
H15A H 0.245231 0.916423 0.573104 0.069 Uiso 1 1 calc R U . . .
H15B H 0.340773 0.849679 0.599541 0.069 Uiso 1 1 calc R U . . .
H15C H 0.355305 0.889196 0.467438 0.069 Uiso 1 1 calc R U . . .
C2 C 0.7897(2) 0.77682(7) 0.93880(19) 0.0406(4) Uani 1 1 d . . . . .
H2 H 0.791728 0.733737 0.924683 0.049 Uiso 1 1 calc R U . . .
C16 C 0.8008(3) 0.94120(9) 0.5895(2) 0.0481(4) Uani 1 1 d . . . . .
H16A H 0.749290 0.962774 0.500517 0.072 Uiso 1 1 calc R U . . .
H16B H 0.854403 0.901628 0.572251 0.072 Uiso 1 1 calc R U . . .
H16C H 0.902251 0.966054 0.651454 0.072 Uiso 1 1 calc R U . . .
C14 C 0.6764(3) 1.26761(7) 1.0255(2) 0.0482(4) Uani 1 1 d . . . . .
H14A H 0.671437 1.274140 1.121776 0.072 Uiso 1 1 calc R U . . .
H14B H 0.565850 1.287735 0.960704 0.072 Uiso 1 1 calc R U . . .
H14C H 0.795911 1.285052 1.013907 0.072 Uiso 1 1 calc R U . . .
N2 N 0.87254(19) 0.79945(6) 1.06729(14) 0.0374(3) 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 1.7775(11) . ?
Al1 C15 1.9512(18) . ?
Al1 C16 1.9561(19) . ?
Al1 N1 1.9682(12) . ?
N1 C1 1.3558(18) . ?
N1 C4 1.3577(17) . ?
O1 C7 1.3184(16) . ?
C8 C13 1.3934(19) . ?
C8 C9 1.3959(19) . ?
C8 C7 1.4834(18) . ?
C4 C6 1.4282(18) . ?
C4 C3 1.4375(18) . ?
C6 C7 1.3672(18) . ?
C10 C11 1.388(2) . ?
C10 C9 1.387(2) . ?
C3 N2 1.3230(19) . ?
C3 C5 1.495(2) . ?
C12 C13 1.390(2) . ?
C12 C11 1.388(2) . ?
C11 C14 1.508(2) . ?
C1 C2 1.363(2) . ?
C2 N2 1.346(2) . ?

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 C15 113.11(7) . . ?
O1 Al1 C16 111.86(7) . . ?
C15 Al1 C16 118.35(8) . . ?
O1 Al1 N1 94.80(5) . . ?
C15 Al1 N1 108.39(7) . . ?
C16 Al1 N1 107.46(7) . . ?
C1 N1 C4 118.52(12) . . ?
C1 N1 Al1 120.14(10) . . ?
C4 N1 Al1 121.21(9) . . ?
C7 O1 Al1 124.91(9) . . ?
C13 C8 C9 118.03(12) . . ?
C13 C8 C7 119.09(12) . . ?
C9 C8 C7 122.88(12) . . ?
N1 C4 C6 120.88(12) . . ?
N1 C4 C3 118.42(12) . . ?
C6 C4 C3 120.70(12) . . ?
C7 C6 C4 126.64(12) . . ?
O1 C7 C6 123.11(12) . . ?
O1 C7 C8 114.97(12) . . ?
C6 C7 C8 121.92(12) . . ?
C11 C10 C9 121.29(14) . . ?
N2 C3 C4 121.94(13) . . ?
N2 C3 C5 117.58(13) . . ?
C4 C3 C5 120.47(13) . . ?
C13 C12 C11 121.38(14) . . ?
C10 C11 C12 117.88(13) . . ?
C10 C11 C14 120.80(15) . . ?
C12 C11 C14 121.31(15) . . ?
C12 C13 C8 120.64(13) . . ?
C10 C9 C8 120.78(13) . . ?
N1 C1 C2 121.07(14) . . ?
N2 C2 C1 122.42(14) . . ?
C3 N2 C2 117.62(13) . . ?

_refine_diff_density_max         0.329
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_mo_170427c_0m
_database_code_depnum_ccdc_archive 'CCDC 1562115'
loop_
_audit_author_name
_audit_author_address
'L Q'
;Shanxi University
China
;
_audit_update_record             
;
2018-09-26 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H33 Al N4 O2'
_chemical_formula_weight         424.51

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      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                   9.3482(3)
_cell_length_b                   9.3936(3)
_cell_length_c                   14.7919(5)
_cell_angle_alpha                96.8420(10)
_cell_angle_beta                 98.7150(10)
_cell_angle_gamma                109.8230(10)
_cell_volume                     1187.37(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    12472
_cell_measurement_theta_min      3.0335
_cell_measurement_theta_max      28.2895

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_F_000             456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.111
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14999
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.998
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_full        25.048
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             4166
_reflns_number_gt                3757
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0529P)²+0.4989P] 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         4166
_refine_ls_number_parameters     280
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.1047
_refine_ls_wR_factor_gt          0.1010
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      5.972
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.12079(5) 1.04121(5) 0.29940(3) 0.02375(13) Uani 1 1 d . . . . .
C5 C -0.01997(16) 1.15527(16) 0.13444(10) 0.0244(3) Uani 1 1 d . . . . .
C7 C -0.14244(16) 0.88347(16) 0.15079(10) 0.0268(3) Uani 1 1 d . . . . .
C18 C 0.43258(16) 1.06568(17) 0.30105(10) 0.0270(3) Uani 1 1 d . . . . .
C17 C 0.43460(17) 0.95525(17) 0.35235(11) 0.0297(3) Uani 1 1 d . . . . .
H17 H 0.532890 0.950076 0.375465 0.036 Uiso 1 1 calc R U . . .
C16 C 0.30087(17) 0.84580(16) 0.37458(10) 0.0265(3) Uani 1 1 d . . . . .
C6 C -0.12633(17) 1.00011(17) 0.10258(10) 0.0287(3) Uani 1 1 d . . . . .
H6 H -0.191107 0.976846 0.042611 0.034 Uiso 1 1 calc R U . . .
C3 C -0.02648(17) 1.27239(17) 0.08179(11) 0.0293(3) Uani 1 1 d . . . . .
C19 C 0.57702(18) 1.17261(18) 0.27410(11) 0.0329(4) Uani 1 1 d . . . . .
C1 C 0.17470(18) 1.34422(17) 0.24452(11) 0.0317(3) Uani 1 1 d . . . . .
H1 H 0.247210 1.374516 0.302106 0.038 Uiso 1 1 calc R U . . .
C14 C 0.31258(19) 0.71841(17) 0.41571(10) 0.0313(3) Uani 1 1 d . . . . .
C2 C 0.1659(2) 1.45337(18) 0.19312(12) 0.0371(4) Uani 1 1 d . . . . .
H2 H 0.232639 1.557451 0.215851 0.044 Uiso 1 1 calc R U . . .
C13 C 0.0546(2) 0.63424(19) 0.41837(11) 0.0378(4) Uani 1 1 d . . . . .
H13 H -0.033915 0.562630 0.433562 0.045 Uiso 1 1 calc R U . . .
C8 C -0.27311(19) 0.72655(17) 0.11898(12) 0.0385(4) Uani 1 1 d . . . . .
C12 C 0.03932(19) 0.75359(19) 0.37835(11) 0.0349(4) Uani 1 1 d . . . . .
H12 H -0.059946 0.761983 0.365929 0.042 Uiso 1 1 calc R U . . .
C4 C -0.1397(2) 1.2349(2) -0.00896(12) 0.0412(4) Uani 1 1 d . . . . .
H4A H -0.126426 1.328925 -0.034690 0.062 Uiso 1 1 calc R U . . .
H4B H -0.245894 1.191575 0.001268 0.062 Uiso 1 1 calc R U . . .
H4C H -0.120699 1.159731 -0.052734 0.062 Uiso 1 1 calc R U . . .
C22 C 0.72693(18) 1.1534(2) 0.31733(13) 0.0416(4) Uani 1 1 d . . . . .
H22A H 0.721245 1.048767 0.295052 0.062 Uiso 1 1 calc R U . . .
H22B H 0.740391 1.171429 0.385244 0.062 Uiso 1 1 calc R U . . .
H22C H 0.815353 1.227851 0.299433 0.062 Uiso 1 1 calc R U . . .
C20 C 0.5531(2) 1.1385(3) 0.16791(13) 0.0492(5) Uani 1 1 d . . . . .
H20A H 0.640690 1.210742 0.148116 0.074 Uiso 1 1 calc R U . . .
H20B H 0.456454 1.149927 0.140060 0.074 Uiso 1 1 calc R U . . .
H20C H 0.546695 1.032942 0.147581 0.074 Uiso 1 1 calc R U . . .
C23 C 0.1090(2) 1.14951(19) 0.41810(11) 0.0369(4) Uani 1 1 d . . . . .
H23A H 0.128404 1.257743 0.414456 0.055 Uiso 1 1 calc R U . . .
H23B H 0.187357 1.143199 0.467976 0.055 Uiso 1 1 calc R U . . .
H23C H 0.005385 1.101764 0.431225 0.055 Uiso 1 1 calc R U . . .
C11 C -0.2040(2) 0.60021(18) 0.11655(13) 0.0442(4) Uani 1 1 d . . . . .
H11A H -0.136338 0.613378 0.176832 0.066 Uiso 1 1 calc R U . . .
H11B H -0.143375 0.607182 0.067602 0.066 Uiso 1 1 calc R U . . .
H11C H -0.288118 0.499187 0.103658 0.066 Uiso 1 1 calc R U . . .
C21 C 0.5930(2) 1.3403(2) 0.30584(16) 0.0499(5) Uani 1 1 d . . . . .
H21A H 0.607979 1.362481 0.373769 0.075 Uiso 1 1 calc R U . . .
H21B H 0.498586 1.355393 0.277684 0.075 Uiso 1 1 calc R U . . .
H21C H 0.682695 1.409858 0.286278 0.075 Uiso 1 1 calc R U . . .
C15 C 0.4648(2) 0.6957(2) 0.43602(14) 0.0474(5) Uani 1 1 d . . . . .
H15A H 0.539403 0.782501 0.482579 0.071 Uiso 1 1 calc R U . . .
H15B H 0.504933 0.689906 0.378743 0.071 Uiso 1 1 calc R U . . .
H15C H 0.449525 0.599886 0.459983 0.071 Uiso 1 1 calc R U . . .
C9 C -0.3680(3) 0.7138(2) 0.02226(18) 0.0819(9) Uani 1 1 d . . . . .
H9A H -0.298365 0.765501 -0.016797 0.123 Uiso 1 1 calc R U . . .
H9B H -0.444463 0.762660 0.028087 0.123 Uiso 1 1 calc DR U . . .
H9C H -0.421994 0.604980 -0.006340 0.123 Uiso 1 1 calc R U . . .
C10 C -0.3775(2) 0.7062(2) 0.19042(17) 0.0544(5) Uani 1 1 d . . . . .
H10A H -0.459507 0.603732 0.173436 0.082 Uiso 1 1 calc R U . . .
H10B H -0.424610 0.784845 0.191403 0.082 Uiso 1 1 calc R U . . .
H10C H -0.315291 0.716873 0.252176 0.082 Uiso 1 1 calc R U . . .
N1 N 0.08355(13) 1.19471(13) 0.21602(8) 0.0243(3) Uani 1 1 d . . . . .
N3 N 0.16057(14) 0.85961(14) 0.35597(8) 0.0274(3) Uani 1 1 d . . . . .
N2 N 0.06560(16) 1.41785(15) 0.11122(10) 0.0360(3) Uani 1 1 d . . . . .
N4 N 0.19155(17) 0.61584(15) 0.43672(9) 0.0362(3) Uani 1 1 d . . . . .
O1 O -0.05147(12) 0.89617(11) 0.23039(7) 0.0318(3) Uani 1 1 d . . . . .
O2 O 0.30510(12) 1.08830(12) 0.26699(8) 0.0338(3) 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 1.7815(11) . ?
Al1 O2 1.7826(11) . ?
Al1 C23 1.9593(17) . ?
Al1 N1 2.0870(12) . ?
Al1 N3 2.1035(12) . ?
C5 N1 1.3514(19) . ?
C5 C6 1.431(2) . ?
C5 C3 1.4339(19) . ?
C7 O1 1.3107(17) . ?
C7 C6 1.356(2) . ?
C7 C8 1.525(2) . ?
C18 O2 1.3169(17) . ?
C18 C17 1.360(2) . ?
C18 C19 1.526(2) . ?
C17 C16 1.436(2) . ?
C16 N3 1.3518(19) . ?
C16 C14 1.434(2) . ?
C3 N2 1.321(2) . ?
C3 C4 1.500(2) . ?
C19 C22 1.527(2) . ?
C19 C20 1.531(2) . ?
C19 C21 1.538(2) . ?
C1 N1 1.3471(19) . ?
C1 C2 1.364(2) . ?
C14 N4 1.320(2) . ?
C14 C15 1.501(2) . ?
C2 N2 1.344(2) . ?
C13 N4 1.341(2) . ?
C13 C12 1.367(2) . ?
C8 C10 1.530(3) . ?
C8 C11 1.531(2) . ?
C8 C9 1.533(3) . ?
C12 N3 1.346(2) . ?

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 O2 122.89(6) . . ?
O1 Al1 C23 118.70(7) . . ?
O2 Al1 C23 118.38(7) . . ?
O1 Al1 N1 88.43(5) . . ?
O2 Al1 N1 85.64(5) . . ?
C23 Al1 N1 97.96(6) . . ?
O1 Al1 N3 85.39(5) . . ?
O2 Al1 N3 88.58(5) . . ?
C23 Al1 N3 94.57(6) . . ?
N1 Al1 N3 167.47(5) . . ?
N1 C5 C6 120.68(12) . . ?
N1 C5 C3 119.12(13) . . ?
C6 C5 C3 120.15(13) . . ?
O1 C7 C6 123.52(13) . . ?
O1 C7 C8 113.66(12) . . ?
C6 C7 C8 122.77(13) . . ?
O2 C18 C17 123.52(13) . . ?
O2 C18 C19 112.98(12) . . ?
C17 C18 C19 123.47(13) . . ?
C18 C17 C16 125.57(13) . . ?
N3 C16 C14 118.55(13) . . ?
N3 C16 C17 120.60(12) . . ?
C14 C16 C17 120.84(13) . . ?
C7 C6 C5 125.47(14) . . ?
N2 C3 C5 121.67(14) . . ?
N2 C3 C4 117.07(13) . . ?
C5 C3 C4 121.26(14) . . ?
C18 C19 C22 113.53(13) . . ?
C18 C19 C20 107.56(13) . . ?
C22 C19 C20 109.38(14) . . ?
C18 C19 C21 108.80(13) . . ?
C22 C19 C21 108.29(14) . . ?
C20 C19 C21 109.22(15) . . ?
N1 C1 C2 121.93(15) . . ?
N4 C14 C16 122.17(14) . . ?
N4 C14 C15 117.06(14) . . ?
C16 C14 C15 120.78(14) . . ?
N2 C2 C1 121.86(14) . . ?
N4 C13 C12 121.58(15) . . ?
C7 C8 C10 107.74(14) . . ?
C7 C8 C11 109.39(13) . . ?
C10 C8 C11 108.73(14) . . ?
C7 C8 C9 111.44(14) . . ?
C10 C8 C9 110.13(18) . . ?
C11 C8 C9 109.35(17) . . ?
N3 C12 C13 122.05(15) . . ?
C1 N1 C5 117.74(12) . . ?
C1 N1 Al1 116.93(10) . . ?
C5 N1 Al1 125.27(9) . . ?
C12 N3 C16 117.99(12) . . ?
C12 N3 Al1 117.68(10) . . ?
C16 N3 Al1 124.28(10) . . ?
C3 N2 C2 117.67(13) . . ?
C14 N4 C13 117.66(13) . . ?
C7 O1 Al1 135.01(9) . . ?
C18 O2 Al1 132.28(9) . . ?

_refine_diff_density_max         0.265
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.039

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

data_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1562114'
loop_
_audit_author_name
_audit_author_address
'L Q'
;Shanxi University
China
;
_audit_update_record             
;
2018-09-26 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H19 Al N2 O2'
_chemical_formula_weight         298.31

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                   7.2633(4)
_cell_length_b                   9.1510(5)
_cell_length_c                   12.0875(7)
_cell_angle_alpha                92.424(2)
_cell_angle_beta                 95.554(2)
_cell_angle_gamma                95.322(2)
_cell_volume                     795.13(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9429
_cell_measurement_theta_min      3.747
_cell_measurement_theta_max      28.2945

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_F_000             316
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.133
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9599
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.754
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_full        25.047
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             2763
_reflns_number_gt                2565
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0567P)²+0.3963P] 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         2763
_refine_ls_number_parameters     194
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1170
_refine_ls_wR_factor_gt          0.1141
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_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 0.27587(7) 0.30134(5) 0.23088(4) 0.02936(18) Uani 1 1 d . . . . .
C8 C 0.2605(2) 0.35748(17) -0.10090(13) 0.0252(3) Uani 1 1 d . . . . .
C12 C 0.2715(2) 0.16043(18) -0.24037(14) 0.0310(4) Uani 1 1 d . . . . .
H12 H 0.287758 0.060606 -0.258057 0.037 Uiso 1 1 calc R U . . .
C6 C 0.2460(2) 0.54569(17) 0.05253(13) 0.0271(4) Uani 1 1 d . . . . .
H6 H 0.222216 0.612312 -0.004116 0.033 Uiso 1 1 calc R U . . .
C4 C 0.2529(2) 0.60312(17) 0.16476(13) 0.0260(3) Uani 1 1 d . . . . .
C7 C 0.2699(2) 0.40571(17) 0.01797(13) 0.0264(3) Uani 1 1 d . . . . .
C3 C 0.2396(2) 0.75691(18) 0.18870(15) 0.0318(4) Uani 1 1 d . . . . .
C13 C 0.2815(2) 0.21175(18) -0.13021(13) 0.0293(4) Uani 1 1 d . . . . .
H13 H 0.303420 0.145479 -0.073052 0.035 Uiso 1 1 calc R U . . .
C11 C 0.2376(2) 0.25544(19) -0.32445(13) 0.0297(4) Uani 1 1 d . . . . .
C9 C 0.2280(2) 0.45133(18) -0.18745(14) 0.0338(4) Uani 1 1 d . . . . .
H9 H 0.213359 0.551578 -0.170202 0.041 Uiso 1 1 calc R U . . .
C10 C 0.2168(3) 0.4015(2) -0.29711(14) 0.0366(4) Uani 1 1 d . . . . .
H10 H 0.194673 0.467454 -0.354480 0.044 Uiso 1 1 calc R U . . .
C1 C 0.2764(3) 0.5754(2) 0.35594(15) 0.0370(4) Uani 1 1 d . . . . .
H1 H 0.290586 0.514523 0.417331 0.044 Uiso 1 1 calc R U . . .
C16 C 0.4920(3) 0.2381(2) 0.31724(17) 0.0455(5) Uani 1 1 d . . . . .
H16A H 0.483073 0.130505 0.315244 0.068 Uiso 1 1 calc R U . . .
H16B H 0.496496 0.276482 0.394492 0.068 Uiso 1 1 calc R U . . .
H16C H 0.605137 0.275543 0.285466 0.068 Uiso 1 1 calc R U . . .
C15 C 0.0325(3) 0.2105(2) 0.25879(19) 0.0477(5) Uani 1 1 d . . . . .
H15A H -0.059276 0.227462 0.196939 0.072 Uiso 1 1 calc R U . . .
H15B H -0.003472 0.253680 0.328108 0.072 Uiso 1 1 calc R U . . .
H15C H 0.037954 0.104543 0.265365 0.072 Uiso 1 1 calc R U . . .
C5 C 0.2205(3) 0.86053(19) 0.09638(17) 0.0444(5) Uani 1 1 d . . . . .
H5A H 0.217252 0.960568 0.127960 0.067 Uiso 1 1 calc R U . . .
H5B H 0.105075 0.831174 0.048534 0.067 Uiso 1 1 calc R U . . .
H5C H 0.326555 0.857581 0.052309 0.067 Uiso 1 1 calc R U . . .
C2 C 0.2614(3) 0.7214(2) 0.37506(16) 0.0409(4) Uani 1 1 d . . . . .
H2 H 0.263905 0.759640 0.449547 0.049 Uiso 1 1 calc R U . . .
C14 C 0.2482(3) 0.0680(2) -0.46559(15) 0.0412(4) Uani 1 1 d . . . . .
H14A H 0.374252 0.048007 -0.437982 0.062 Uiso 1 1 calc R U . . .
H14B H 0.231095 0.052611 -0.546798 0.062 Uiso 1 1 calc R U . . .
H14C H 0.157534 0.001500 -0.432588 0.062 Uiso 1 1 calc R U . . .
N1 N 0.27160(18) 0.51548(15) 0.25171(11) 0.0276(3) Uani 1 1 d . . . . .
N2 N 0.2431(2) 0.81294(16) 0.29124(13) 0.0394(4) Uani 1 1 d . . . . .
O1 O 0.3064(2) 0.30285(14) 0.08739(10) 0.0513(4) Uani 1 1 d . . . . .
O2 O 0.22151(19) 0.21677(14) -0.43553(10) 0.0406(3) 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 1.7702(13) . ?
Al1 C16 1.9470(19) . ?
Al1 C15 1.948(2) . ?
Al1 N1 1.9685(14) . ?
C8 C13 1.391(2) . ?
C8 C9 1.398(2) . ?
C8 C7 1.478(2) . ?
C12 C11 1.384(2) . ?
C12 C13 1.386(2) . ?
C6 C7 1.362(2) . ?
C6 C4 1.428(2) . ?
C4 N1 1.353(2) . ?
C4 C3 1.439(2) . ?
C7 O1 1.315(2) . ?
C3 N2 1.318(2) . ?
C3 C5 1.499(3) . ?
C11 O2 1.365(2) . ?
C11 C10 1.389(2) . ?
C9 C10 1.376(2) . ?
C1 N1 1.349(2) . ?
C1 C2 1.362(3) . ?
C2 N2 1.346(3) . ?
C14 O2 1.429(2) . ?

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 C16 111.48(8) . . ?
O1 Al1 C15 112.77(9) . . ?
C16 Al1 C15 117.34(9) . . ?
O1 Al1 N1 95.33(6) . . ?
C16 Al1 N1 110.18(8) . . ?
C15 Al1 N1 107.39(7) . . ?
C13 C8 C9 117.26(15) . . ?
C13 C8 C7 119.61(14) . . ?
C9 C8 C7 123.12(14) . . ?
C11 C12 C13 119.62(15) . . ?
C7 C6 C4 127.03(15) . . ?
N1 C4 C6 121.43(14) . . ?
N1 C4 C3 117.85(14) . . ?
C6 C4 C3 120.71(15) . . ?
O1 C7 C6 122.90(15) . . ?
O1 C7 C8 114.38(14) . . ?
C6 C7 C8 122.71(14) . . ?
N2 C3 C4 122.18(16) . . ?
N2 C3 C5 117.16(15) . . ?
C4 C3 C5 120.66(15) . . ?
C12 C13 C8 121.93(15) . . ?
O2 C11 C12 124.78(15) . . ?
O2 C11 C10 115.79(15) . . ?
C12 C11 C10 119.43(15) . . ?
C10 C9 C8 121.36(15) . . ?
C9 C10 C11 120.40(16) . . ?
N1 C1 C2 121.40(17) . . ?
N2 C2 C1 121.78(17) . . ?
C1 N1 C4 118.95(14) . . ?
C1 N1 Al1 118.79(12) . . ?
C4 N1 Al1 122.14(11) . . ?
C3 N2 C2 117.84(15) . . ?
C7 O1 Al1 128.00(11) . . ?
C11 O2 C14 116.71(14) . . ?

_refine_diff_density_max         0.466
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.042

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

data_1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1562111'
loop_
_audit_author_name
_audit_author_address
'L Q'
;Shanxi University
China
;
_audit_update_record             
;
2018-09-26 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H17 Al N2 O'
_chemical_formula_weight         268.29

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

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

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

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

_cell_length_a                   10.5229(7)
_cell_length_b                   20.9439(13)
_cell_length_c                   13.8001(9)
_cell_angle_alpha                90
_cell_angle_beta                 108.341(2)
_cell_angle_gamma                90
_cell_volume                     2886.9(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    15691
_cell_measurement_theta_min      2.897
_cell_measurement_theta_max      28.2775

_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             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.134
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26815
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.818
_diffrn_reflns_theta_max         28.268
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             7079
_reflns_number_gt                5729
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0462P)²+1.7063P] 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         7079
_refine_ls_number_parameters     349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1257
_refine_ls_wR_factor_gt          0.1159
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al -0.13523(5) 0.10716(2) 0.68064(4) 0.03510(13) Uani 1 1 d . . . . .
Al2 Al 0.62500(5) 0.95940(2) 0.80732(4) 0.03261(12) Uani 1 1 d . . . . .
C4 C 0.09845(13) 0.12990(7) 0.61535(10) 0.0260(3) Uani 1 1 d . . . . .
C21 C 0.37178(14) 1.00114(7) 0.86925(11) 0.0276(3) Uani 1 1 d . . . . .
H21 H 0.288412 1.015835 0.873753 0.033 Uiso 1 1 calc R U . . .
C23 C 0.42986(15) 1.11605(7) 0.85854(10) 0.0284(3) Uani 1 1 d . . . . .
C6 C 0.12015(14) 0.06238(7) 0.62538(11) 0.0285(3) Uani 1 1 d . . . . .
H6 H 0.205062 0.047183 0.625027 0.034 Uiso 1 1 calc R U . . .
C7 C 0.03051(14) 0.01774(7) 0.63541(11) 0.0279(3) Uani 1 1 d . . . . .
C22 C 0.45928(14) 1.04659(6) 0.85865(10) 0.0255(3) Uani 1 1 d . . . . .
C19 C 0.39290(13) 0.93351(7) 0.87428(10) 0.0258(3) Uani 1 1 d . . . . .
C1 C -0.02878(17) 0.22095(7) 0.61639(13) 0.0389(4) Uani 1 1 d . . . . .
H1 H -0.106277 0.240353 0.624725 0.047 Uiso 1 1 calc R U . . .
C18 C 0.30085(15) 0.89128(7) 0.89967(10) 0.0317(3) Uani 1 1 d . . . . .
C8 C 0.05962(15) -0.05170(7) 0.63873(10) 0.0298(3) Uani 1 1 d . . . . .
C9 C 0.17306(18) -0.07642(8) 0.62023(13) 0.0406(4) Uani 1 1 d . . . . .
H9 H 0.233684 -0.048379 0.603130 0.049 Uiso 1 1 calc R U . . .
C13 C -0.02871(18) -0.09398(8) 0.66193(12) 0.0395(4) Uani 1 1 d . . . . .
H13 H -0.107284 -0.078227 0.673624 0.047 Uiso 1 1 calc R U . . .
C5 C 0.31373(16) 0.14324(9) 0.56990(14) 0.0424(4) Uani 1 1 d . . . . .
H5A H 0.364961 0.177682 0.551593 0.064 Uiso 1 1 calc R U . . .
H5B H 0.286797 0.112133 0.514102 0.064 Uiso 1 1 calc R U . . .
H5C H 0.369374 0.122084 0.632139 0.064 Uiso 1 1 calc R U . . .
C3 C 0.19175(15) 0.17045(8) 0.58801(11) 0.0315(3) Uani 1 1 d . . . . .
C17 C 0.4276(2) 0.80545(8) 0.88659(15) 0.0474(4) Uani 1 1 d . . . . .
H17 H 0.442195 0.760631 0.890515 0.057 Uiso 1 1 calc R U . . .
C24 C 0.31352(18) 1.13966(8) 0.87336(14) 0.0413(4) Uani 1 1 d . . . . .
H24 H 0.250167 1.110780 0.884916 0.050 Uiso 1 1 calc R U . . .
C28 C 0.52107(18) 1.15944(8) 0.84202(13) 0.0388(4) Uani 1 1 d . . . . .
H28 H 0.601380 1.144433 0.832279 0.047 Uiso 1 1 calc R U . . .
C30 C 0.5692(2) 0.95267(11) 0.65859(15) 0.0550(5) Uani 1 1 d . . . . .
H30A H 0.487523 0.977752 0.629001 0.083 Uiso 1 1 calc R U . . .
H30B H 0.551621 0.907828 0.638546 0.083 Uiso 1 1 calc R U . . .
H30C H 0.640420 0.969041 0.633651 0.083 Uiso 1 1 calc R U . . .
C20 C 0.18171(17) 0.91690(9) 0.92391(13) 0.0427(4) Uani 1 1 d . . . . .
H20A H 0.130165 0.881389 0.938859 0.064 Uiso 1 1 calc R U . . .
H20B H 0.125263 0.941028 0.865275 0.064 Uiso 1 1 calc R U . . .
H20C H 0.211611 0.945082 0.983483 0.064 Uiso 1 1 calc R U . . .
C11 C 0.1105(2) -0.18277(9) 0.65071(15) 0.0569(6) Uani 1 1 d . . . . .
H11 H 0.128028 -0.227348 0.655347 0.068 Uiso 1 1 calc R U . . .
C16 C 0.51836(18) 0.84367(8) 0.86338(14) 0.0413(4) Uani 1 1 d . . . . .
H16 H 0.595355 0.825206 0.852740 0.050 Uiso 1 1 calc R U . . .
C2 C 0.06240(19) 0.25757(8) 0.59035(15) 0.0456(4) Uani 1 1 d . . . . .
H2 H 0.046981 0.302198 0.581369 0.055 Uiso 1 1 calc R U . . .
C29 C 0.80696(18) 0.93444(10) 0.88486(17) 0.0531(5) Uani 1 1 d . . . . .
H29A H 0.868496 0.969521 0.884646 0.080 Uiso 1 1 calc R U . . .
H29B H 0.832435 0.896545 0.853621 0.080 Uiso 1 1 calc R U . . .
H29C H 0.811472 0.924698 0.955325 0.080 Uiso 1 1 calc R U . . .
C15 C -0.31885(18) 0.13044(10) 0.60455(17) 0.0541(5) Uani 1 1 d . . . . .
H15A H -0.362871 0.094476 0.561613 0.081 Uiso 1 1 calc R U . . .
H15B H -0.318500 0.167546 0.561365 0.081 Uiso 1 1 calc R U . . .
H15C H -0.367520 0.141020 0.652405 0.081 Uiso 1 1 calc R U . . .
C14 C -0.0772(2) 0.11682(12) 0.82895(16) 0.0606(5) Uani 1 1 d . . . . .
H14A H -0.149323 0.103208 0.855140 0.091 Uiso 1 1 calc R U . . .
H14B H -0.055451 0.161684 0.846751 0.091 Uiso 1 1 calc R U . . .
H14C H 0.002252 0.090406 0.859347 0.091 Uiso 1 1 calc R U . . .
C25 C 0.2891(2) 1.20488(9) 0.87143(16) 0.0557(5) Uani 1 1 d . . . . .
H25 H 0.209656 1.220298 0.882143 0.067 Uiso 1 1 calc R U . . .
C27 C 0.4953(2) 1.22470(9) 0.83970(15) 0.0532(5) Uani 1 1 d . . . . .
H27 H 0.557994 1.253957 0.828124 0.064 Uiso 1 1 calc R U . . .
C12 C -0.0024(2) -0.15922(9) 0.66807(15) 0.0528(5) Uani 1 1 d . . . . .
H12 H -0.062879 -0.187719 0.684383 0.063 Uiso 1 1 calc R U . . .
C26 C 0.3792(2) 1.24718(9) 0.85410(16) 0.0581(5) Uani 1 1 d . . . . .
H26 H 0.361818 1.291747 0.852032 0.070 Uiso 1 1 calc R U . . .
C10 C 0.1980(2) -0.14159(9) 0.62660(15) 0.0528(5) Uani 1 1 d . . . . .
H10 H 0.275758 -0.157857 0.614277 0.063 Uiso 1 1 calc R U . . .
N3 N 0.50048(12) 0.90773(6) 0.85521(9) 0.0296(3) Uani 1 1 d . . . . .
N1 N -0.01032(12) 0.15719(6) 0.63056(9) 0.0292(3) Uani 1 1 d . . . . .
N2 N 0.17357(15) 0.23270(7) 0.57692(11) 0.0416(3) Uani 1 1 d . . . . .
N4 N 0.31838(16) 0.82874(7) 0.90410(11) 0.0421(3) Uani 1 1 d . . . . .
O2 O 0.57676(11) 1.03296(5) 0.84886(10) 0.0394(3) Uani 1 1 d . . . . .
O1 O -0.08842(12) 0.03247(5) 0.64161(11) 0.0457(3) 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 1.7739(13) . ?
Al1 C15 1.9486(19) . ?
Al1 C14 1.953(2) . ?
Al1 N1 1.9685(13) . ?
Al2 O2 1.7728(12) . ?
Al2 C29 1.9481(19) . ?
Al2 C30 1.954(2) . ?
Al2 N3 1.9672(13) . ?
C4 N1 1.3535(18) . ?
C4 C6 1.432(2) . ?
C4 C3 1.4355(19) . ?
C21 C22 1.3637(19) . ?
C21 C19 1.4321(19) . ?
C23 C28 1.392(2) . ?
C23 C24 1.394(2) . ?
C23 C22 1.4872(19) . ?
C6 C7 1.366(2) . ?
C7 O1 1.3176(18) . ?
C7 C8 1.484(2) . ?
C22 O2 1.3165(17) . ?
C19 N3 1.3527(18) . ?
C19 C18 1.4341(19) . ?
C1 N1 1.3547(19) . ?
C1 C2 1.362(2) . ?
C18 N4 1.322(2) . ?
C18 C20 1.495(2) . ?
C8 C13 1.392(2) . ?
C8 C9 1.396(2) . ?
C9 C10 1.387(2) . ?
C13 C12 1.391(2) . ?
C5 C3 1.496(2) . ?
C3 N2 1.320(2) . ?
C17 N4 1.339(2) . ?
C17 C16 1.359(2) . ?
C24 C25 1.389(2) . ?
C28 C27 1.392(2) . ?
C11 C12 1.375(3) . ?
C11 C10 1.377(3) . ?
C16 N3 1.3545(19) . ?
C2 N2 1.346(2) . ?
C25 C26 1.373(3) . ?
C27 C26 1.380(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 C15 112.34(8) . . ?
O1 Al1 C14 112.60(9) . . ?
C15 Al1 C14 117.95(10) . . ?
O1 Al1 N1 94.76(5) . . ?
C15 Al1 N1 109.63(8) . . ?
C14 Al1 N1 106.84(8) . . ?
O2 Al2 C29 112.80(8) . . ?
O2 Al2 C30 112.35(8) . . ?
C29 Al2 C30 118.44(10) . . ?
O2 Al2 N3 94.62(5) . . ?
C29 Al2 N3 108.13(8) . . ?
C30 Al2 N3 107.54(8) . . ?
N1 C4 C6 121.26(12) . . ?
N1 C4 C3 118.20(13) . . ?
C6 C4 C3 120.54(13) . . ?
C22 C21 C19 126.57(13) . . ?
C28 C23 C24 118.37(14) . . ?
C28 C23 C22 119.01(14) . . ?
C24 C23 C22 122.62(14) . . ?
C7 C6 C4 126.26(13) . . ?
O1 C7 C6 123.15(13) . . ?
O1 C7 C8 114.74(13) . . ?
C6 C7 C8 122.11(13) . . ?
O2 C22 C21 123.17(13) . . ?
O2 C22 C23 114.45(12) . . ?
C21 C22 C23 122.38(13) . . ?
N3 C19 C21 120.80(12) . . ?
N3 C19 C18 118.18(13) . . ?
C21 C19 C18 121.02(13) . . ?
N1 C1 C2 120.82(15) . . ?
N4 C18 C19 121.83(15) . . ?
N4 C18 C20 117.39(14) . . ?
C19 C18 C20 120.78(14) . . ?
C13 C8 C9 118.50(15) . . ?
C13 C8 C7 118.96(14) . . ?
C9 C8 C7 122.54(14) . . ?
C10 C9 C8 120.58(18) . . ?
C12 C13 C8 120.27(18) . . ?
N2 C3 C4 121.92(14) . . ?
N2 C3 C5 117.25(14) . . ?
C4 C3 C5 120.83(14) . . ?
N4 C17 C16 122.32(16) . . ?
C25 C24 C23 120.80(18) . . ?
C23 C28 C27 120.38(17) . . ?
C12 C11 C10 119.83(17) . . ?
N3 C16 C17 120.89(16) . . ?
N2 C2 C1 122.23(16) . . ?
C26 C25 C24 120.28(19) . . ?
C26 C27 C28 120.42(18) . . ?
C11 C12 C13 120.54(19) . . ?
C25 C26 C27 119.75(17) . . ?
C11 C10 C9 120.3(2) . . ?
C19 N3 C16 118.82(13) . . ?
C19 N3 Al2 122.17(10) . . ?
C16 N3 Al2 118.89(11) . . ?
C4 N1 C1 118.93(13) . . ?
C4 N1 Al1 121.35(10) . . ?
C1 N1 Al1 119.61(11) . . ?
C3 N2 C2 117.85(14) . . ?
C18 N4 C17 117.91(14) . . ?
C22 O2 Al2 126.54(10) . . ?
C7 O1 Al1 125.89(10) . . ?

_refine_diff_density_max         0.405
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_C-20161229A1
_database_code_depnum_ccdc_archive 'CCDC 1562112'
loop_
_audit_author_name
_audit_author_address
'L Q'
;Shanxi University
China
;
_audit_update_record             
;
2018-09-26 deposited with the CCDC.	2019-07-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H19 Al N2 O'
_chemical_formula_weight         282.31

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           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                   11.0638(5)
_cell_length_b                   7.7724(3)
_cell_length_c                   18.4728(8)
_cell_angle_alpha                90
_cell_angle_beta                 106.3590(10)
_cell_angle_gamma                90
_cell_volume                     1524.21(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    10199
_cell_measurement_theta_min      3.2465
_cell_measurement_theta_max      28.279

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_F_000             600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.130
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11193
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.384
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_full        25.047
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.827
_diffrn_reflns_point_group_measured_fraction_full 0.827
_reflns_number_total             4464
_reflns_number_gt                4243
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.552
_reflns_Friedel_fraction_max     0.640
_reflns_Friedel_fraction_full    0.640

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0550P)²+0.2489P] 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 1470 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4464
_refine_ls_number_parameters     369
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0850
_refine_ls_wR_factor_gt          0.0827
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al2 Al 0.24887(6) 0.88187(10) 0.06029(3) 0.02556(18) Uani 1 1 d . . . . .
Al1 Al 0.26596(6) 0.13268(10) 0.57050(3) 0.02689(18) Uani 1 1 d . . . . .
N1 N 0.23519(16) 0.1628(3) 0.46095(10) 0.0283(5) Uani 1 1 d . . . . .
N2 N 0.1721(2) 0.2366(3) 0.30747(12) 0.0422(6) Uani 1 1 d . . . . .
N3 N 0.22126(16) 0.9122(3) -0.04955(10) 0.0262(4) Uani 1 1 d . . . . .
N4 N 0.16363(19) 0.9893(3) -0.20219(11) 0.0372(5) Uani 1 1 d . . . . .
O1 O 0.43277(13) 0.1239(3) 0.58955(8) 0.0317(4) Uani 1 1 d . . . . .
O2 O 0.41575(13) 0.8734(3) 0.08166(8) 0.0302(4) Uani 1 1 d . . . . .
C13 C 0.6881(2) 0.2487(3) 0.65908(13) 0.0310(5) Uani 1 1 d . . . . .
C12 C 0.8181(2) 0.2448(4) 0.69175(15) 0.0424(7) Uani 1 1 d . . . . .
H12 H 0.851810 0.287383 0.741574 0.051 Uiso 1 1 calc R U . . .
C11 C 0.8996(2) 0.1803(4) 0.65346(16) 0.0462(8) Uani 1 1 d . . . . .
H11 H 0.987646 0.177334 0.677303 0.055 Uiso 1 1 calc R U . . .
C10 C 0.8524(2) 0.1208(5) 0.58086(15) 0.0415(7) Uani 1 1 d . . . . .
H10 H 0.907709 0.077412 0.554078 0.050 Uiso 1 1 calc R U . . .
C9 C 0.7233(2) 0.1246(4) 0.54702(13) 0.0320(5) Uani 1 1 d . . . . .
H9 H 0.690782 0.083923 0.496777 0.038 Uiso 1 1 calc R U . . .
C8 C 0.64052(19) 0.1869(3) 0.58531(12) 0.0258(5) Uani 1 1 d . . . . .
C7 C 0.50244(19) 0.1798(3) 0.54725(12) 0.0246(5) Uani 1 1 d . . . . .
C6 C 0.45538(19) 0.2227(3) 0.47296(12) 0.0260(5) Uani 1 1 d . . . . .
H6 H 0.513757 0.265464 0.448242 0.031 Uiso 1 1 calc R U . . .
C4 C 0.3266(2) 0.2095(3) 0.42852(12) 0.0253(5) Uani 1 1 d . . . . .
C3 C 0.2906(2) 0.2453(3) 0.34896(13) 0.0303(6) Uani 1 1 d . . . . .
C2 C 0.0846(2) 0.1919(5) 0.34211(15) 0.0478(8) Uani 1 1 d . . . . .
H2 H -0.001247 0.187247 0.313321 0.057 Uiso 1 1 calc R U . . .
C1 C 0.1150(2) 0.1531(4) 0.41664(14) 0.0395(7) Uani 1 1 d . . . . .
H1 H 0.050447 0.118413 0.438234 0.047 Uiso 1 1 calc R U . . .
C5 C 0.3861(2) 0.2971(4) 0.30939(13) 0.0373(6) Uani 1 1 d . . . . .
H5A H 0.344428 0.311734 0.255427 0.056 Uiso 1 1 calc R U . . .
H5B H 0.450718 0.207526 0.316386 0.056 Uiso 1 1 calc R U . . .
H5C H 0.425497 0.405777 0.330494 0.056 Uiso 1 1 calc R U . . .
C14 C 0.6062(3) 0.3214(4) 0.70462(15) 0.0446(7) Uani 1 1 d . . . . .
H14A H 0.571695 0.226981 0.727842 0.067 Uiso 1 1 calc R U . . .
H14B H 0.537040 0.387381 0.671461 0.067 Uiso 1 1 calc R U . . .
H14C H 0.656781 0.396886 0.744138 0.067 Uiso 1 1 calc R U . . .
C16 C 0.2072(3) 0.3416(4) 0.60862(15) 0.0423(7) Uani 1 1 d . . . . .
H16A H 0.211778 0.326237 0.661986 0.063 Uiso 1 1 calc R U . . .
H16B H 0.119842 0.364660 0.579751 0.063 Uiso 1 1 calc R U . . .
H16C H 0.260496 0.438738 0.603267 0.063 Uiso 1 1 calc R U . . .
C15 C 0.1956(2) -0.0857(4) 0.59194(15) 0.0417(7) Uani 1 1 d . . . . .
H15A H 0.263784 -0.169025 0.610535 0.063 Uiso 1 1 calc R U . . .
H15B H 0.136480 -0.129860 0.545686 0.063 Uiso 1 1 calc R U . . .
H15C H 0.151168 -0.067891 0.630346 0.063 Uiso 1 1 calc R U . . .
C29 C 0.6643(2) 1.0214(3) 0.15342(13) 0.0294(5) Uani 1 1 d . . . . .
C28 C 0.7928(2) 1.0252(4) 0.18868(15) 0.0425(7) Uani 1 1 d . . . . .
H28 H 0.822129 1.074871 0.237484 0.051 Uiso 1 1 calc R U . . .
C27 C 0.8794(2) 0.9587(4) 0.15484(16) 0.0470(8) Uani 1 1 d . . . . .
H27 H 0.966805 0.962239 0.180463 0.056 Uiso 1 1 calc R U . . .
C26 C 0.8386(2) 0.8876(5) 0.08411(15) 0.0423(7) Uani 1 1 d . . . . .
H26 H 0.897592 0.841591 0.060602 0.051 Uiso 1 1 calc R U . . .
C25 C 0.7107(2) 0.8831(4) 0.04711(13) 0.0322(5) Uani 1 1 d . . . . .
H25 H 0.682689 0.834629 -0.001994 0.039 Uiso 1 1 calc R U . . .
C24 C 0.62281(19) 0.9487(3) 0.08094(12) 0.0246(5) Uani 1 1 d . . . . .
C23 C 0.48611(19) 0.9345(3) 0.04062(12) 0.0239(5) Uani 1 1 d . . . . .
C22 C 0.4418(2) 0.9785(3) -0.03362(12) 0.0257(5) Uani 1 1 d . . . . .
H22 H 0.501184 1.023627 -0.057071 0.031 Uiso 1 1 calc R U . . .
C20 C 0.3140(2) 0.9631(3) -0.07972(12) 0.0239(5) Uani 1 1 d . . . . .
C19 C 0.2807(2) 1.0027(3) -0.15886(13) 0.0301(5) Uani 1 1 d . . . . .
C18 C 0.0743(2) 0.9372(4) -0.17028(14) 0.0381(6) Uani 1 1 d . . . . .
H18 H -0.010326 0.927203 -0.200775 0.046 Uiso 1 1 calc R U . . .
C17 C 0.1022(2) 0.8985(4) -0.09529(13) 0.0323(5) Uani 1 1 d . . . . .
H17 H 0.036863 0.861255 -0.074823 0.039 Uiso 1 1 calc R U . . .
C21 C 0.3774(2) 1.0654(4) -0.19565(14) 0.0368(6) Uani 1 1 d . . . . .
H21A H 0.336573 1.090301 -0.248956 0.055 Uiso 1 1 calc R U . . .
H21B H 0.441798 0.976603 -0.191709 0.055 Uiso 1 1 calc R U . . .
H21C H 0.416953 1.170363 -0.170307 0.055 Uiso 1 1 calc R U . . .
C30 C 0.5753(2) 1.0967(4) 0.19332(14) 0.0430(7) Uani 1 1 d . . . . .
H30A H 0.534290 1.003558 0.213299 0.064 Uiso 1 1 calc R U . . .
H30B H 0.511244 1.165714 0.157694 0.064 Uiso 1 1 calc R U . . .
H30C H 0.622383 1.169863 0.234946 0.064 Uiso 1 1 calc R U . . .
C32 C 0.1850(2) 1.0909(4) 0.09538(15) 0.0396(6) Uani 1 1 d . . . . .
H32A H 0.191426 1.079729 0.149173 0.059 Uiso 1 1 calc R U . . .
H32B H 0.096691 1.107958 0.066859 0.059 Uiso 1 1 calc R U . . .
H32C H 0.234951 1.189806 0.087708 0.059 Uiso 1 1 calc R U . . .
C31 C 0.1799(2) 0.6637(4) 0.08336(15) 0.0422(7) Uani 1 1 d . . . . .
H31A H 0.248924 0.582803 0.104154 0.063 Uiso 1 1 calc R U . . .
H31B H 0.123303 0.615660 0.037112 0.063 Uiso 1 1 calc R U . . .
H31C H 0.133010 0.683281 0.120385 0.063 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al2 O2 1.7772(15) . ?
Al2 C32 1.953(3) . ?
Al2 C31 1.955(3) . ?
Al2 N3 1.979(2) . ?
Al1 O1 1.7800(15) . ?
Al1 C16 1.953(3) . ?
Al1 C15 1.954(3) . ?
Al1 N1 1.9693(19) . ?
N1 C1 1.353(3) . ?
N1 C4 1.362(3) . ?
N2 C3 1.321(3) . ?
N2 C2 1.347(3) . ?
N3 C17 1.354(3) . ?
N3 C20 1.357(3) . ?
N4 C19 1.321(3) . ?
N4 C18 1.348(3) . ?
O1 C7 1.316(2) . ?
O2 C23 1.319(2) . ?
C13 C12 1.395(3) . ?
C13 C8 1.400(3) . ?
C13 C14 1.508(3) . ?
C12 C11 1.386(4) . ?
C11 C10 1.375(4) . ?
C10 C9 1.390(3) . ?
C9 C8 1.392(3) . ?
C8 C7 1.492(3) . ?
C7 C6 1.365(3) . ?
C6 C4 1.434(3) . ?
C4 C3 1.437(3) . ?
C3 C5 1.499(3) . ?
C2 C1 1.356(4) . ?
C29 C28 1.387(3) . ?
C29 C24 1.406(3) . ?
C29 C30 1.505(3) . ?
C28 C27 1.383(4) . ?
C27 C26 1.373(4) . ?
C26 C25 1.388(3) . ?
C25 C24 1.392(3) . ?
C24 C23 1.490(3) . ?
C23 C22 1.363(3) . ?
C22 C20 1.436(3) . ?
C20 C19 1.437(3) . ?
C19 C21 1.502(3) . ?
C18 C17 1.365(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Al2 C32 114.03(11) . . ?
O2 Al2 C31 111.36(11) . . ?
C32 Al2 C31 116.70(11) . . ?
O2 Al2 N3 94.75(7) . . ?
C32 Al2 N3 105.99(10) . . ?
C31 Al2 N3 111.69(10) . . ?
O1 Al1 C16 113.10(11) . . ?
O1 Al1 C15 112.14(11) . . ?
C16 Al1 C15 117.20(11) . . ?
O1 Al1 N1 94.43(7) . . ?
C16 Al1 N1 107.04(11) . . ?
C15 Al1 N1 110.37(11) . . ?
C1 N1 C4 118.3(2) . . ?
C1 N1 Al1 118.10(16) . . ?
C4 N1 Al1 123.28(14) . . ?
C3 N2 C2 117.8(2) . . ?
C17 N3 C20 118.8(2) . . ?
C17 N3 Al2 118.19(16) . . ?
C20 N3 Al2 122.65(14) . . ?
C19 N4 C18 118.2(2) . . ?
C7 O1 Al1 128.17(13) . . ?
C23 O2 Al2 127.13(13) . . ?
C12 C13 C8 118.2(2) . . ?
C12 C13 C14 118.4(2) . . ?
C8 C13 C14 123.4(2) . . ?
C11 C12 C13 121.8(2) . . ?
C10 C11 C12 119.8(2) . . ?
C11 C10 C9 119.4(2) . . ?
C10 C9 C8 121.3(2) . . ?
C9 C8 C13 119.6(2) . . ?
C9 C8 C7 118.7(2) . . ?
C13 C8 C7 121.7(2) . . ?
O1 C7 C6 123.78(18) . . ?
O1 C7 C8 115.19(18) . . ?
C6 C7 C8 120.98(19) . . ?
C7 C6 C4 126.5(2) . . ?
N1 C4 C6 120.57(19) . . ?
N1 C4 C3 118.36(19) . . ?
C6 C4 C3 121.1(2) . . ?
N2 C3 C4 121.8(2) . . ?
N2 C3 C5 116.8(2) . . ?
C4 C3 C5 121.3(2) . . ?
N2 C2 C1 122.3(2) . . ?
N1 C1 C2 121.5(2) . . ?
C28 C29 C24 118.2(2) . . ?
C28 C29 C30 119.2(2) . . ?
C24 C29 C30 122.6(2) . . ?
C27 C28 C29 121.9(2) . . ?
C26 C27 C28 119.8(2) . . ?
C27 C26 C25 119.7(2) . . ?
C26 C25 C24 120.9(2) . . ?
C25 C24 C29 119.5(2) . . ?
C25 C24 C23 119.2(2) . . ?
C29 C24 C23 121.3(2) . . ?
O2 C23 C22 124.43(19) . . ?
O2 C23 C24 114.82(17) . . ?
C22 C23 C24 120.7(2) . . ?
C23 C22 C20 126.2(2) . . ?
N3 C20 C22 120.87(19) . . ?
N3 C20 C19 118.26(19) . . ?
C22 C20 C19 120.9(2) . . ?
N4 C19 C20 121.8(2) . . ?
N4 C19 C21 117.0(2) . . ?
C20 C19 C21 121.3(2) . . ?
N4 C18 C17 121.7(2) . . ?
N3 C17 C18 121.2(2) . . ?

_refine_diff_density_max         0.177
_refine_diff_density_min         -0.150
_refine_diff_density_rms         0.035

