# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2017

####################################################################### 
# 
# 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. 
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data_al-ovanophen
_database_code_depnum_ccdc_archive 'CCDC 1549354'
_audit_update_record             
;
2017-05-11 deposited with the CCDC.
2017-10-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Al-3-methoxysalophen
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H26 Al N3 O10'
_chemical_formula_weight         531.45

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'

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

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

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

_cell_length_a                   12.1864(3)
_cell_length_b                   13.4221(3)
_cell_length_c                   16.0962(3)
_cell_angle_alpha                88.6544(17)
_cell_angle_beta                 80.3988(18)
_cell_angle_gamma                66.631(2)
_cell_volume                     2380.35(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22974
_cell_measurement_theta_min      1.9300
_cell_measurement_theta_max      31.2850

_exptl_crystal_description       cube
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.306
_exptl_crystal_size_min          0.172
_exptl_absorpt_coefficient_mu    0.150
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93241
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28741
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.655
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             9276
_reflns_number_gt                8480
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0589P)²+1.9102P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9276
_refine_ls_number_parameters     686
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1150
_refine_ls_wR_factor_gt          0.1117
_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
Al2 Al 0.08305(5) 0.32582(4) 0.04891(3) 0.01561(12) Uani 1 1 d . . . . .
O31 O 0.04304(11) 0.41628(9) -0.20953(7) 0.0184(3) Uani 1 1 d . . . . .
O32 O 0.05096(11) 0.35233(9) -0.05716(7) 0.0175(2) Uani 1 1 d . . . . .
O33 O 0.16628(11) 0.41242(9) 0.04202(7) 0.0178(2) Uani 1 1 d . . . . .
O34 O 0.27374(12) 0.54022(10) -0.00728(8) 0.0218(3) Uani 1 1 d . . . . .
O35 O -0.07300(11) 0.44617(9) 0.09240(7) 0.0170(2) Uani 1 1 d . . . . .
H35A H -0.1168 0.4720 0.0513 0.025 Uiso 1 1 d R U . . .
H35B H -0.0614 0.5013 0.1143 0.025 Uiso 1 1 d R U . . .
O36 O 0.23090(12) 0.20073(10) 0.01189(8) 0.0253(3) Uani 1 1 d . . . . .
H36A H 0.2315 0.1454 0.0419 0.038 Uiso 1 1 d R U . . .
H36B H 0.2930 0.2152 0.0181 0.038 Uiso 1 1 d R U . . .
N31 N 0.00080(13) 0.22367(11) 0.06691(9) 0.0179(3) Uani 1 1 d . . . . .
N32 N 0.10054(13) 0.29598(11) 0.16925(9) 0.0177(3) Uani 1 1 d . . . . .
C31 C 0.06205(17) 0.43871(15) -0.29687(11) 0.0234(4) Uani 1 1 d . . . . .
H31A H 0.1162 0.3715 -0.3295 0.035 Uiso 1 1 calc R U . . .
H31B H 0.0989 0.4920 -0.3041 0.035 Uiso 1 1 calc R U . . .
H31C H -0.0159 0.4680 -0.3168 0.035 Uiso 1 1 calc R U . . .
C32 C -0.00095(15) 0.33812(13) -0.18872(11) 0.0169(3) Uani 1 1 d . . . . .
C33 C -0.04789(16) 0.29270(14) -0.24202(11) 0.0206(4) Uani 1 1 d . . . . .
H33 H -0.0507 0.3148 -0.2984 0.025 Uiso 1 1 calc R U . . .
C34 C -0.09148(17) 0.21380(15) -0.21269(12) 0.0243(4) Uani 1 1 d . . . . .
H34 H -0.1237 0.1824 -0.2495 0.029 Uiso 1 1 calc R U . . .
C35 C -0.08807(16) 0.18162(14) -0.13158(12) 0.0222(4) Uani 1 1 d . . . . .
H35 H -0.1182 0.1283 -0.1126 0.027 Uiso 1 1 calc R U . . .
C36 C -0.04018(15) 0.22682(13) -0.07573(11) 0.0177(3) Uani 1 1 d . . . . .
C37 C 0.00459(15) 0.30617(13) -0.10420(10) 0.0162(3) Uani 1 1 d . . . . .
C38 C -0.04048(15) 0.19022(13) 0.00888(11) 0.0188(3) Uani 1 1 d . . . . .
H38 H -0.0734 0.1375 0.0234 0.023 Uiso 1 1 calc R U . . .
C39 C -0.00422(16) 0.18373(13) 0.14976(11) 0.0200(4) Uani 1 1 d . . . . .
C40 C -0.05430(18) 0.10921(14) 0.17792(12) 0.0248(4) Uani 1 1 d . . . . .
H40 H -0.0854 0.0780 0.1402 0.030 Uiso 1 1 calc R U . . .
C41 C -0.05822(19) 0.08112(15) 0.26140(13) 0.0288(4) Uani 1 1 d . . . . .
H41 H -0.0909 0.0294 0.2805 0.035 Uiso 1 1 calc R U . . .
C42 C -0.01498(18) 0.12759(16) 0.31739(12) 0.0278(4) Uani 1 1 d . . . . .
H42 H -0.0211 0.1096 0.3749 0.033 Uiso 1 1 calc R U . . .
C43 C 0.03690(17) 0.19985(15) 0.29007(12) 0.0243(4) Uani 1 1 d . . . . .
H43 H 0.0669 0.2312 0.3285 0.029 Uiso 1 1 calc R U . . .
C44 C 0.04483(16) 0.22640(13) 0.20561(11) 0.0198(4) Uani 1 1 d . . . . .
C45 C 0.16507(16) 0.32721(13) 0.21045(11) 0.0189(3) Uani 1 1 d . . . . .
H45 H 0.1728 0.3025 0.2658 0.023 Uiso 1 1 calc R U . . .
C46 C 0.22554(15) 0.39605(13) 0.17902(11) 0.0184(3) Uani 1 1 d . . . . .
C47 C 0.28722(16) 0.42668(14) 0.23409(11) 0.0213(4) Uani 1 1 d . . . . .
H47 H 0.2892 0.3995 0.2891 0.026 Uiso 1 1 calc R U . . .
C48 C 0.34395(16) 0.49481(15) 0.20920(12) 0.0235(4) Uani 1 1 d . . . . .
H48 H 0.3849 0.5149 0.2467 0.028 Uiso 1 1 calc R U . . .
C49 C 0.34144(16) 0.53501(14) 0.12788(11) 0.0216(4) Uani 1 1 d . . . . .
H49 H 0.3808 0.5824 0.1105 0.026 Uiso 1 1 calc R U . . .
C50 C 0.28224(15) 0.50614(14) 0.07322(11) 0.0188(3) Uani 1 1 d . . . . .
C51 C 0.22238(15) 0.43576(13) 0.09705(11) 0.0172(3) Uani 1 1 d . . . . .
C52 C 0.32874(18) 0.61380(17) -0.03543(13) 0.0281(4) Uani 1 1 d . . . . .
H52A H 0.3137 0.6350 -0.0925 0.042 Uiso 1 1 calc R U . . .
H52B H 0.4164 0.5784 -0.0360 0.042 Uiso 1 1 calc R U . . .
H52C H 0.2940 0.6785 0.0029 0.042 Uiso 1 1 calc R U . . .
Al1 Al 0.44695(4) 0.17212(4) 0.45312(3) 0.01228(11) Uani 1 1 d . . . . .
O1 O 0.31190(11) 0.09391(9) 0.70284(7) 0.0190(3) Uani 1 1 d . . . . .
O2 O 0.40809(10) 0.14746(9) 0.56342(7) 0.0155(2) Uani 1 1 d . . . . .
O3 O 0.38734(10) 0.08047(9) 0.41689(7) 0.0148(2) Uani 1 1 d . . . . .
O4 O 0.29388(11) -0.05897(9) 0.40485(7) 0.0191(3) Uani 1 1 d . . . . .
O5 O 0.29645(11) 0.29453(9) 0.45215(8) 0.0187(3) Uani 1 1 d . . . . .
H5A H 0.3028 0.3541 0.4672 0.028 Uiso 1 1 d R U . . .
H5B H 0.2384 0.2857 0.4876 0.028 Uiso 1 1 d R U . . .
N1 N 0.51640(12) 0.27504(11) 0.48207(9) 0.0148(3) Uani 1 1 d . . . . .
N2 N 0.50526(12) 0.20383(10) 0.33599(8) 0.0141(3) Uani 1 1 d . . . . .
C1 C 0.26771(17) 0.05722(15) 0.78032(11) 0.0229(4) Uani 1 1 d . . . . .
H1A H 0.2651 -0.0134 0.7700 0.034 Uiso 1 1 calc R U . . .
H1B H 0.1859 0.1100 0.8032 0.034 Uiso 1 1 calc R U . . .
H1C H 0.3219 0.0499 0.8209 0.034 Uiso 1 1 calc R U . . .
C2 C 0.33900(15) 0.18288(13) 0.70880(11) 0.0177(3) Uani 1 1 d . . . . .
C3 C 0.31664(17) 0.24554(15) 0.78119(11) 0.0233(4) Uani 1 1 d . . . . .
H3 H 0.2785 0.2286 0.8327 0.028 Uiso 1 1 calc R U . . .
C4 C 0.35019(19) 0.33440(16) 0.77893(12) 0.0284(4) Uani 1 1 d . . . . .
H4 H 0.3321 0.3789 0.8285 0.034 Uiso 1 1 calc R U . . .
C5 C 0.40861(18) 0.35710(15) 0.70584(12) 0.0250(4) Uani 1 1 d . . . . .
H5 H 0.4348 0.4150 0.7056 0.030 Uiso 1 1 calc R U . . .
C6 C 0.43064(16) 0.29515(13) 0.63038(11) 0.0183(3) Uani 1 1 d . . . . .
C7 C 0.39357(15) 0.20796(13) 0.63077(10) 0.0153(3) Uani 1 1 d . . . . .
C8 C 0.49403(16) 0.32212(13) 0.55600(11) 0.0181(3) Uani 1 1 d . . . . .
H8 H 0.5215 0.3784 0.5612 0.022 Uiso 1 1 calc R U . . .
C9 C 0.58419(15) 0.30259(13) 0.41211(10) 0.0161(3) Uani 1 1 d . . . . .
C10 C 0.65666(16) 0.35918(14) 0.41799(12) 0.0217(4) Uani 1 1 d . . . . .
H10 H 0.6625 0.3829 0.4716 0.026 Uiso 1 1 calc R U . . .
C11 C 0.71999(17) 0.38068(15) 0.34552(13) 0.0255(4) Uani 1 1 d . . . . .
H11 H 0.7695 0.4195 0.3493 0.031 Uiso 1 1 calc R U . . .
C12 C 0.71193(17) 0.34611(15) 0.26711(12) 0.0246(4) Uani 1 1 d . . . . .
H12 H 0.7549 0.3625 0.2176 0.030 Uiso 1 1 calc R U . . .
C13 C 0.64184(16) 0.28786(14) 0.26023(11) 0.0210(4) Uani 1 1 d . . . . .
H13 H 0.6378 0.2633 0.2064 0.025 Uiso 1 1 calc R U . . .
C14 C 0.57723(15) 0.26553(12) 0.33299(11) 0.0160(3) Uani 1 1 d . . . . .
C15 C 0.47853(15) 0.17445(13) 0.26863(10) 0.0164(3) Uani 1 1 d . . . . .
H15 H 0.5037 0.2001 0.2164 0.020 Uiso 1 1 calc R U . . .
C16 C 0.41329(15) 0.10561(13) 0.26726(10) 0.0161(3) Uani 1 1 d . . . . .
C17 C 0.39306(17) 0.07934(15) 0.18814(11) 0.0219(4) Uani 1 1 d . . . . .
H17 H 0.4171 0.1115 0.1391 0.026 Uiso 1 1 calc R U . . .
C18 C 0.33951(18) 0.00832(15) 0.18114(11) 0.0250(4) Uani 1 1 d . . . . .
H18 H 0.3254 -0.0076 0.1277 0.030 Uiso 1 1 calc R U . . .
C19 C 0.30551(17) -0.04085(14) 0.25279(11) 0.0220(4) Uani 1 1 d . . . . .
H19 H 0.2700 -0.0915 0.2477 0.026 Uiso 1 1 calc R U . . .
C20 C 0.32325(15) -0.01619(13) 0.33043(10) 0.0167(3) Uani 1 1 d . . . . .
C21 C 0.37551(15) 0.05941(12) 0.34032(10) 0.0144(3) Uani 1 1 d . . . . .
C22 C 0.23908(18) -0.13477(15) 0.40153(12) 0.0249(4) Uani 1 1 d . . . . .
H22A H 0.2932 -0.1964 0.3629 0.037 Uiso 1 1 calc R U . . .
H22B H 0.1617 -0.0991 0.3814 0.037 Uiso 1 1 calc R U . . .
H22C H 0.2248 -0.1609 0.4580 0.037 Uiso 1 1 calc R U . . .
O40 O 0.44634(17) 0.1953(2) -0.00478(16) 0.0835(8) Uani 1 1 d . . . . .
H40A H 0.5048 0.1400 0.0061 0.125 Uiso 1 1 calc R U . . .
C53 C 0.4882(3) 0.2603(2) -0.04980(19) 0.0532(7) Uani 1 1 d . . . . .
H53A H 0.4235 0.3332 -0.0475 0.080 Uiso 1 1 calc R U . . .
H53B H 0.5161 0.2319 -0.1085 0.080 Uiso 1 1 calc R U . . .
H53C H 0.5561 0.2640 -0.0268 0.080 Uiso 1 1 calc R U . . .
O38 O 0.64682(16) 0.02440(13) 0.02619(9) 0.0401(4) Uani 1 1 d . . . . .
O37 O 0.68779(13) 0.15150(10) 0.07665(9) 0.0305(3) Uani 1 1 d . . . . .
O39 O 0.83071(15) 0.00040(13) 0.02743(12) 0.0503(5) Uani 1 1 d . . . . .
N33 N 0.72188(15) 0.06019(12) 0.04350(9) 0.0218(3) Uani 1 1 d . . . . .
O10 O 0.08737(13) 0.27670(12) 0.48493(10) 0.0362(3) Uani 1 1 d . . . . .
H10A H 0.0266 0.3306 0.5081 0.054 Uiso 1 1 calc R U . . .
C23 C 0.0944(2) 0.18081(17) 0.53006(16) 0.0391(5) Uani 1 1 d . . . . .
H23A H 0.1579 0.1165 0.4986 0.059 Uiso 1 1 calc R U . . .
H23B H 0.0163 0.1741 0.5363 0.059 Uiso 1 1 calc R U . . .
H23C H 0.1139 0.1866 0.5860 0.059 Uiso 1 1 calc R U . . .
O7 O 0.11626(12) 0.54105(11) 0.44679(10) 0.0314(3) Uani 1 1 d . . . . .
O8 O 0.19911(13) 0.65612(10) 0.41513(9) 0.0301(3) Uani 1 1 d . . . . .
O9 O 0.31155(11) 0.48788(9) 0.43244(8) 0.0233(3) Uani 1 1 d . . . . .
N3 N 0.20825(14) 0.56311(11) 0.43136(10) 0.0208(3) Uani 1 1 d . . . . .
O6 O 0.60801(11) 0.05481(9) 0.44633(8) 0.0150(2) Uani 1 1 d . . . . .
H6A H 0.627(2) 0.033(2) 0.4958(18) 0.041(7) Uiso 1 1 d . . . . .
H6B H 0.612(2) 0.001(2) 0.4222(16) 0.038(7) Uiso 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
Al2 O32 1.8105(12) . ?
Al2 O33 1.8122(12) . ?
Al2 O36 1.9260(13) . ?
Al2 O35 1.9718(13) . ?
Al2 N31 1.9858(15) . ?
Al2 N32 1.9980(15) . ?
O31 C32 1.367(2) . ?
O31 C31 1.431(2) . ?
O32 C37 1.311(2) . ?
O33 C51 1.317(2) . ?
O34 C50 1.370(2) . ?
O34 C52 1.426(2) . ?
O35 H35A 0.8960 . ?
O35 H35B 0.8969 . ?
O36 H36A 0.8739 . ?
O36 H36B 0.8737 . ?
N31 C38 1.297(2) . ?
N31 C39 1.426(2) . ?
N32 C45 1.297(2) . ?
N32 C44 1.421(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.378(2) . ?
C32 C37 1.421(2) . ?
C33 C34 1.402(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.367(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.414(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.413(2) . ?
C36 C38 1.437(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.396(2) . ?
C39 C44 1.403(3) . ?
C40 C41 1.385(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.387(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.381(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.395(2) . ?
C43 H43 0.9500 . ?
C45 C46 1.431(2) . ?
C45 H45 0.9500 . ?
C46 C51 1.412(2) . ?
C46 C47 1.416(2) . ?
C47 C48 1.366(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.405(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.376(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.417(2) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
Al1 O3 1.8069(12) . ?
Al1 O2 1.8173(12) . ?
Al1 O5 1.9186(12) . ?
Al1 O6 1.9567(13) . ?
Al1 N1 1.9828(14) . ?
Al1 N2 1.9989(14) . ?
O1 C2 1.369(2) . ?
O1 C1 1.4302(19) . ?
O2 C7 1.3150(19) . ?
O3 C21 1.3143(19) . ?
O4 C20 1.371(2) . ?
O4 C22 1.427(2) . ?
O5 H5A 0.8765 . ?
O5 H5B 0.8772 . ?
N1 C8 1.296(2) . ?
N1 C9 1.414(2) . ?
N2 C15 1.295(2) . ?
N2 C14 1.420(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.378(2) . ?
C2 C7 1.419(2) . ?
C3 C4 1.404(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.364(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.414(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.411(2) . ?
C6 C8 1.433(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(2) . ?
C9 C14 1.406(2) . ?
C10 C11 1.379(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(2) . ?
C13 H13 0.9500 . ?
C15 C16 1.441(2) . ?
C15 H15 0.9500 . ?
C16 C21 1.411(2) . ?
C16 C17 1.415(2) . ?
C17 C18 1.368(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.400(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.373(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.419(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O40 C53 1.321(3) . ?
O40 H40A 0.8400 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
O38 N33 1.259(2) . ?
O37 N33 1.2296(19) . ?
O39 N33 1.233(2) . ?
O10 C23 1.443(3) . ?
O10 H10A 0.8400 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
O7 N3 1.254(2) . ?
O8 N3 1.2341(19) . ?
O9 N3 1.2659(19) . ?
O6 H6A 0.87(3) . ?
O6 H6B 0.81(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
O32 Al2 O33 92.80(6) . . ?
O32 Al2 O36 92.99(6) . . ?
O33 Al2 O36 90.80(6) . . ?
O32 Al2 O35 89.34(5) . . ?
O33 Al2 O35 93.00(5) . . ?
O36 Al2 O35 175.44(6) . . ?
O32 Al2 N31 93.12(6) . . ?
O33 Al2 N31 173.76(6) . . ?
O36 Al2 N31 86.92(6) . . ?
O35 Al2 N31 89.04(6) . . ?
O32 Al2 N32 173.72(6) . . ?
O33 Al2 N32 92.36(6) . . ?
O36 Al2 N32 90.53(6) . . ?
O35 Al2 N32 86.80(6) . . ?
N31 Al2 N32 81.86(6) . . ?
C32 O31 C31 117.25(13) . . ?
C37 O32 Al2 130.39(11) . . ?
C51 O33 Al2 130.85(11) . . ?
C50 O34 C52 116.72(14) . . ?
Al2 O35 H35A 111.1 . . ?
Al2 O35 H35B 111.1 . . ?
H35A O35 H35B 107.7 . . ?
Al2 O36 H36A 109.9 . . ?
Al2 O36 H36B 109.4 . . ?
H36A O36 H36B 109.2 . . ?
C38 N31 C39 121.29(15) . . ?
C38 N31 Al2 124.52(12) . . ?
C39 N31 Al2 114.10(11) . . ?
C45 N32 C44 120.97(15) . . ?
C45 N32 Al2 124.97(12) . . ?
C44 N32 Al2 113.78(11) . . ?
O31 C31 H31A 109.5 . . ?
O31 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O31 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O31 C32 C33 125.24(15) . . ?
O31 C32 C37 113.59(14) . . ?
C33 C32 C37 121.16(15) . . ?
C32 C33 C34 119.75(16) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C35 C34 C33 120.59(16) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 120.76(16) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C37 C36 C35 119.50(16) . . ?
C37 C36 C38 122.59(15) . . ?
C35 C36 C38 117.91(15) . . ?
O32 C37 C36 123.85(15) . . ?
O32 C37 C32 117.90(15) . . ?
C36 C37 C32 118.24(15) . . ?
N31 C38 C36 124.98(15) . . ?
N31 C38 H38 117.5 . . ?
C36 C38 H38 117.5 . . ?
C40 C39 C44 119.59(16) . . ?
C40 C39 N31 125.44(17) . . ?
C44 C39 N31 114.97(15) . . ?
C41 C40 C39 119.41(18) . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C40 C41 C42 120.75(17) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C43 C42 C41 120.47(17) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 119.41(18) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C43 C44 C39 120.24(16) . . ?
C43 C44 N32 124.67(16) . . ?
C39 C44 N32 115.09(15) . . ?
N32 C45 C46 125.09(16) . . ?
N32 C45 H45 117.5 . . ?
C46 C45 H45 117.5 . . ?
C51 C46 C47 120.00(16) . . ?
C51 C46 C45 122.30(16) . . ?
C47 C46 C45 117.68(15) . . ?
C48 C47 C46 120.89(16) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C47 C48 C49 119.72(16) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C50 C49 C48 120.39(16) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
O34 C50 C49 125.53(16) . . ?
O34 C50 C51 113.14(15) . . ?
C49 C50 C51 121.33(16) . . ?
O33 C51 C46 124.11(15) . . ?
O33 C51 C50 118.22(15) . . ?
C46 C51 C50 117.66(15) . . ?
O34 C52 H52A 109.5 . . ?
O34 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O34 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O3 Al1 O2 93.03(5) . . ?
O3 Al1 O5 91.66(5) . . ?
O2 Al1 O5 94.02(5) . . ?
O3 Al1 O6 91.33(5) . . ?
O2 Al1 O6 90.63(5) . . ?
O5 Al1 O6 174.34(5) . . ?
O3 Al1 N1 174.85(6) . . ?
O2 Al1 N1 92.12(6) . . ?
O5 Al1 N1 88.05(6) . . ?
O6 Al1 N1 88.55(6) . . ?
O3 Al1 N2 93.20(6) . . ?
O2 Al1 N2 173.09(6) . . ?
O5 Al1 N2 88.79(5) . . ?
O6 Al1 N2 86.24(5) . . ?
N1 Al1 N2 81.65(6) . . ?
C2 O1 C1 116.45(13) . . ?
C7 O2 Al1 128.81(10) . . ?
C21 O3 Al1 129.97(10) . . ?
C20 O4 C22 117.30(13) . . ?
Al1 O5 H5A 109.9 . . ?
Al1 O5 H5B 109.7 . . ?
H5A O5 H5B 109.0 . . ?
C8 N1 C9 121.42(14) . . ?
C8 N1 Al1 124.40(12) . . ?
C9 N1 Al1 113.87(11) . . ?
C15 N2 C14 122.22(14) . . ?
C15 N2 Al1 124.31(11) . . ?
C14 N2 Al1 113.44(10) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 125.75(15) . . ?
O1 C2 C7 113.28(14) . . ?
C3 C2 C7 120.96(16) . . ?
C2 C3 C4 120.10(16) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.29(17) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.60(17) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 119.86(16) . . ?
C7 C6 C8 122.26(15) . . ?
C5 C6 C8 117.86(15) . . ?
O2 C7 C6 124.03(15) . . ?
O2 C7 C2 117.91(14) . . ?
C6 C7 C2 118.05(15) . . ?
N1 C8 C6 124.49(15) . . ?
N1 C8 H8 117.8 . . ?
C6 C8 H8 117.8 . . ?
C10 C9 C14 120.33(15) . . ?
C10 C9 N1 124.42(16) . . ?
C14 C9 N1 115.23(14) . . ?
C11 C10 C9 119.54(17) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.50(17) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 120.68(16) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 119.45(17) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C13 C14 C9 119.47(15) . . ?
C13 C14 N2 125.76(15) . . ?
C9 C14 N2 114.74(14) . . ?
N2 C15 C16 124.61(15) . . ?
N2 C15 H15 117.7 . . ?
C16 C15 H15 117.7 . . ?
C21 C16 C17 119.47(15) . . ?
C21 C16 C15 122.69(15) . . ?
C17 C16 C15 117.75(15) . . ?
C18 C17 C16 121.03(16) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 119.95(16) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.21(16) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
O4 C20 C19 125.54(15) . . ?
O4 C20 C21 113.14(14) . . ?
C19 C20 C21 121.31(16) . . ?
O3 C21 C16 124.26(15) . . ?
O3 C21 C20 117.78(14) . . ?
C16 C21 C20 117.95(15) . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C53 O40 H40A 109.5 . . ?
O40 C53 H53A 109.5 . . ?
O40 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
O40 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O37 N33 O39 120.83(17) . . ?
O37 N33 O38 121.08(17) . . ?
O39 N33 O38 118.09(17) . . ?
C23 O10 H10A 109.5 . . ?
O10 C23 H23A 109.5 . . ?
O10 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O10 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O8 N3 O7 121.05(15) . . ?
O8 N3 O9 120.20(15) . . ?
O7 N3 O9 118.75(14) . . ?
Al1 O6 H6A 113.1(17) . . ?
Al1 O6 H6B 111.2(18) . . ?
H6A O6 H6B 105(2) . . ?

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
O33 Al2 O32 C37 170.17(14) . . . . ?
O36 Al2 O32 C37 79.22(14) . . . . ?
O35 Al2 O32 C37 -96.86(14) . . . . ?
N31 Al2 O32 C37 -7.85(15) . . . . ?
O32 Al2 O33 C51 -179.18(14) . . . . ?
O36 Al2 O33 C51 -86.15(14) . . . . ?
O35 Al2 O33 C51 91.33(14) . . . . ?
N32 Al2 O33 C51 4.41(15) . . . . ?
C31 O31 C32 C33 -11.8(2) . . . . ?
C31 O31 C32 C37 168.64(14) . . . . ?
O31 C32 C33 C34 -179.29(16) . . . . ?
C37 C32 C33 C34 0.2(3) . . . . ?
C32 C33 C34 C35 0.1(3) . . . . ?
C33 C34 C35 C36 -0.2(3) . . . . ?
C34 C35 C36 C37 0.0(3) . . . . ?
C34 C35 C36 C38 179.36(17) . . . . ?
Al2 O32 C37 C36 5.3(2) . . . . ?
Al2 O32 C37 C32 -174.82(11) . . . . ?
C35 C36 C37 O32 -179.77(15) . . . . ?
C38 C36 C37 O32 0.9(3) . . . . ?
C35 C36 C37 C32 0.3(2) . . . . ?
C38 C36 C37 C32 -179.00(15) . . . . ?
O31 C32 C37 O32 -0.8(2) . . . . ?
C33 C32 C37 O32 179.64(15) . . . . ?
O31 C32 C37 C36 179.13(14) . . . . ?
C33 C32 C37 C36 -0.4(2) . . . . ?
C39 N31 C38 C36 179.34(15) . . . . ?
Al2 N31 C38 C36 -4.1(2) . . . . ?
C37 C36 C38 N31 -1.0(3) . . . . ?
C35 C36 C38 N31 179.63(16) . . . . ?
C38 N31 C39 C40 -1.5(3) . . . . ?
Al2 N31 C39 C40 -178.37(14) . . . . ?
C38 N31 C39 C44 179.42(15) . . . . ?
Al2 N31 C39 C44 2.56(19) . . . . ?
C44 C39 C40 C41 2.0(3) . . . . ?
N31 C39 C40 C41 -177.01(17) . . . . ?
C39 C40 C41 C42 1.1(3) . . . . ?
C40 C41 C42 C43 -2.4(3) . . . . ?
C41 C42 C43 C44 0.4(3) . . . . ?
C42 C43 C44 C39 2.8(3) . . . . ?
C42 C43 C44 N32 -177.29(17) . . . . ?
C40 C39 C44 C43 -4.0(3) . . . . ?
N31 C39 C44 C43 175.15(15) . . . . ?
C40 C39 C44 N32 176.06(15) . . . . ?
N31 C39 C44 N32 -4.8(2) . . . . ?
C45 N32 C44 C43 10.6(3) . . . . ?
Al2 N32 C44 C43 -175.14(14) . . . . ?
C45 N32 C44 C39 -169.40(15) . . . . ?
Al2 N32 C44 C39 4.82(19) . . . . ?
C44 N32 C45 C46 179.34(15) . . . . ?
Al2 N32 C45 C46 5.8(2) . . . . ?
N32 C45 C46 C51 -1.3(3) . . . . ?
N32 C45 C46 C47 176.88(16) . . . . ?
C51 C46 C47 C48 0.2(3) . . . . ?
C45 C46 C47 C48 -178.07(16) . . . . ?
C46 C47 C48 C49 -0.1(3) . . . . ?
C47 C48 C49 C50 0.0(3) . . . . ?
C52 O34 C50 C49 -1.6(2) . . . . ?
C52 O34 C50 C51 178.31(15) . . . . ?
C48 C49 C50 O34 179.96(16) . . . . ?
C48 C49 C50 C51 0.1(3) . . . . ?
Al2 O33 C51 C46 -1.7(2) . . . . ?
Al2 O33 C51 C50 179.10(11) . . . . ?
C47 C46 C51 O33 -179.31(15) . . . . ?
C45 C46 C51 O33 -1.1(3) . . . . ?
C47 C46 C51 C50 -0.1(2) . . . . ?
C45 C46 C51 C50 178.06(15) . . . . ?
O34 C50 C51 O33 -0.7(2) . . . . ?
C49 C50 C51 O33 179.23(15) . . . . ?
O34 C50 C51 C46 -179.91(14) . . . . ?
C49 C50 C51 C46 0.0(2) . . . . ?
O3 Al1 O2 C7 -159.17(13) . . . . ?
O5 Al1 O2 C7 -67.29(14) . . . . ?
O6 Al1 O2 C7 109.47(14) . . . . ?
N1 Al1 O2 C7 20.90(14) . . . . ?
O2 Al1 O3 C21 174.95(13) . . . . ?
O5 Al1 O3 C21 80.84(14) . . . . ?
O6 Al1 O3 C21 -94.35(14) . . . . ?
N2 Al1 O3 C21 -8.04(14) . . . . ?
C1 O1 C2 C3 -6.6(2) . . . . ?
C1 O1 C2 C7 174.04(14) . . . . ?
O1 C2 C3 C4 179.34(17) . . . . ?
C7 C2 C3 C4 -1.3(3) . . . . ?
C2 C3 C4 C5 -2.2(3) . . . . ?
C3 C4 C5 C6 3.3(3) . . . . ?
C4 C5 C6 C7 -1.0(3) . . . . ?
C4 C5 C6 C8 -179.11(18) . . . . ?
Al1 O2 C7 C6 -13.9(2) . . . . ?
Al1 O2 C7 C2 167.16(11) . . . . ?
C5 C6 C7 O2 178.60(16) . . . . ?
C8 C6 C7 O2 -3.3(3) . . . . ?
C5 C6 C7 C2 -2.4(2) . . . . ?
C8 C6 C7 C2 175.63(15) . . . . ?
O1 C2 C7 O2 2.0(2) . . . . ?
C3 C2 C7 O2 -177.39(15) . . . . ?
O1 C2 C7 C6 -177.02(14) . . . . ?
C3 C2 C7 C6 3.6(2) . . . . ?
C9 N1 C8 C6 -177.17(15) . . . . ?
Al1 N1 C8 C6 9.5(2) . . . . ?
C7 C6 C8 N1 4.6(3) . . . . ?
C5 C6 C8 N1 -177.32(16) . . . . ?
C8 N1 C9 C10 16.5(2) . . . . ?
Al1 N1 C9 C10 -169.57(14) . . . . ?
C8 N1 C9 C14 -165.40(15) . . . . ?
Al1 N1 C9 C14 8.55(17) . . . . ?
C14 C9 C10 C11 1.3(3) . . . . ?
N1 C9 C10 C11 179.29(16) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C10 C11 C12 C13 -1.1(3) . . . . ?
C11 C12 C13 C14 1.1(3) . . . . ?
C12 C13 C14 C9 0.1(2) . . . . ?
C12 C13 C14 N2 -177.70(16) . . . . ?
C10 C9 C14 C13 -1.2(2) . . . . ?
N1 C9 C14 C13 -179.45(14) . . . . ?
C10 C9 C14 N2 176.76(15) . . . . ?
N1 C9 C14 N2 -1.4(2) . . . . ?
C15 N2 C14 C13 -10.2(2) . . . . ?
Al1 N2 C14 C13 171.61(14) . . . . ?
C15 N2 C14 C9 171.99(15) . . . . ?
Al1 N2 C14 C9 -6.25(17) . . . . ?
C14 N2 C15 C16 175.44(15) . . . . ?
Al1 N2 C15 C16 -6.5(2) . . . . ?
N2 C15 C16 C21 -2.5(3) . . . . ?
N2 C15 C16 C17 -178.90(16) . . . . ?
C21 C16 C17 C18 -1.2(3) . . . . ?
C15 C16 C17 C18 175.31(16) . . . . ?
C16 C17 C18 C19 -1.0(3) . . . . ?
C17 C18 C19 C20 1.5(3) . . . . ?
C22 O4 C20 C19 -0.7(2) . . . . ?
C22 O4 C20 C21 179.12(14) . . . . ?
C18 C19 C20 O4 -179.95(16) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
Al1 O3 C21 C16 2.1(2) . . . . ?
Al1 O3 C21 C20 -179.05(11) . . . . ?
C17 C16 C21 O3 -178.29(15) . . . . ?
C15 C16 C21 O3 5.4(3) . . . . ?
C17 C16 C21 C20 2.9(2) . . . . ?
C15 C16 C21 C20 -173.49(15) . . . . ?
O4 C20 C21 O3 -1.2(2) . . . . ?
C19 C20 C21 O3 178.64(15) . . . . ?
O4 C20 C21 C16 177.77(14) . . . . ?
C19 C20 C21 C16 -2.4(2) . . . . ?

_refine_diff_density_max         1.094
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.063



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
####################################################################### 
# 
# 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_ethoxy1
_database_code_depnum_ccdc_archive 'CCDC 1549356'
_audit_update_record             
;
2017-05-11 deposited with the CCDC.
2017-10-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '3-Ethoxy salophen'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H24 N2 O4'
_chemical_formula_sum            'C24 H24 N2 O4'
_chemical_formula_weight         404.45

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

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

_cell_length_a                   21.157(4)
_cell_length_b                   4.9633(9)
_cell_length_c                   19.590(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2057.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2613
_cell_measurement_theta_min      2.1740
_cell_measurement_theta_max      28.7170

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.054
_exptl_absorpt_coefficient_mu    0.089
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.090
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13041
_diffrn_reflns_av_unetI/netI     0.1175
_diffrn_reflns_av_R_equivalents  0.1213
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.079
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_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 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3603
_reflns_number_gt                2389
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.934
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.995

_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0738P)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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 682 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.6(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3603
_refine_ls_number_parameters     276
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0762
_refine_ls_wR_factor_ref         0.1921
_refine_ls_wR_factor_gt          0.1572
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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
O1 O 0.4427(2) 0.3338(11) 0.0625(2) 0.0400(14) Uani 1 1 d . . . . .
O3 O 0.2247(2) 0.1779(11) 0.2342(3) 0.0393(13) Uani 1 1 d . . . . .
H3 H 0.2477 0.0693 0.2537 0.059 Uiso 1 1 calc R U . . .
O4 O 0.1395(2) 0.5140(10) 0.1845(3) 0.0423(14) Uani 1 1 d . . . . .
N1 N 0.3648(3) -0.3253(13) 0.2412(3) 0.0362(16) Uani 1 1 d . . . . .
O2 O 0.4309(3) 0.0328(11) 0.1718(2) 0.0422(15) Uani 1 1 d . . . . .
H2 H 0.4214 -0.0594 0.2050 0.063 Uiso 1 1 calc R U . . .
N2 N 0.2541(3) -0.2171(13) 0.3175(3) 0.0379(16) Uani 1 1 d . . . . .
C11 C 0.3956(4) -0.6585(16) 0.3243(4) 0.040(2) Uani 1 1 d . . . . .
H11 H 0.4314 -0.6943 0.2983 0.048 Uiso 1 1 calc R U . . .
C20 C 0.0590(4) 0.3368(17) 0.2616(4) 0.040(2) Uani 1 1 d . . . . .
H20 H 0.0286 0.4545 0.2447 0.048 Uiso 1 1 calc R U . . .
C22 C 0.1660(4) 0.1665(16) 0.2615(4) 0.0344(18) Uani 1 1 d . . . . .
C17 C 0.1505(4) -0.0214(15) 0.3128(4) 0.0333(18) Uani 1 1 d . . . . .
C3 C 0.3921(4) 0.1640(15) 0.0638(4) 0.037(2) Uani 1 1 d . . . . .
C4 C 0.3483(4) 0.1369(16) 0.0111(4) 0.0392(19) Uani 1 1 d . . . . .
H4 H 0.3522 0.2411 -0.0281 0.047 Uiso 1 1 calc R U . . .
C21 C 0.1199(4) 0.3428(16) 0.2356(4) 0.0350(18) Uani 1 1 d . . . . .
C6 C 0.2920(4) -0.2040(18) 0.0746(4) 0.042(2) Uani 1 1 d . . . . .
H6 H 0.2588 -0.3263 0.0780 0.050 Uiso 1 1 calc R U . . .
C16 C 0.1950(4) -0.2185(16) 0.3363(4) 0.0363(19) Uani 1 1 d . . . . .
H16 H 0.1812 -0.3523 0.3660 0.044 Uiso 1 1 calc R U . . .
C18 C 0.0872(4) -0.0246(17) 0.3378(4) 0.042(2) Uani 1 1 d . . . . .
H18 H 0.0756 -0.1489 0.3710 0.050 Uiso 1 1 calc R U . . .
C7 C 0.3361(4) -0.1780(17) 0.1287(4) 0.0365(19) Uani 1 1 d . . . . .
C8 C 0.3862(4) 0.0034(16) 0.1226(4) 0.0341(19) Uani 1 1 d . . . . .
C9 C 0.3264(4) -0.3371(16) 0.1903(4) 0.0360(19) Uani 1 1 d . . . . .
H9 H 0.2915 -0.4504 0.1929 0.043 Uiso 1 1 calc R U . . .
C10 C 0.3519(4) -0.4670(16) 0.3022(3) 0.0345(19) Uani 1 1 d . . . . .
C13 C 0.3343(4) -0.7388(17) 0.4255(4) 0.041(2) Uani 1 1 d . . . . .
H13 H 0.3288 -0.8292 0.4667 0.050 Uiso 1 1 calc R U . . .
C23 C 0.0927(4) 0.6871(17) 0.1549(4) 0.041(2) Uani 1 1 d . . . . .
H23A H 0.0772 0.8136 0.1887 0.050 Uiso 1 1 calc R U . . .
H23B H 0.0573 0.5816 0.1383 0.050 Uiso 1 1 calc R U . . .
C19 C 0.0432(4) 0.1543(17) 0.3131(4) 0.044(2) Uani 1 1 d . . . . .
H19 H 0.0025 0.1539 0.3309 0.053 Uiso 1 1 calc R U . . .
C14 C 0.2907(4) -0.5461(16) 0.4043(4) 0.0363(19) Uani 1 1 d . . . . .
H14 H 0.2566 -0.5043 0.4322 0.044 Uiso 1 1 calc R U . . .
C5 C 0.2985(4) -0.0473(16) 0.0172(4) 0.040(2) Uani 1 1 d . . . . .
H5 H 0.2694 -0.0638 -0.0181 0.048 Uiso 1 1 calc R U . . .
C15 C 0.2976(4) -0.4148(17) 0.3419(4) 0.038(2) Uani 1 1 d . . . . .
C24 C 0.1233(4) 0.835(2) 0.0972(4) 0.054(2) Uani 1 1 d . . . . .
H24A H 0.1352 0.7091 0.0622 0.081 Uiso 1 1 calc R U . . .
H24B H 0.1602 0.9269 0.1135 0.081 Uiso 1 1 calc R U . . .
H24C H 0.0941 0.9637 0.0787 0.081 Uiso 1 1 calc R U . . .
C1 C 0.5020(4) 0.7007(17) 0.0186(5) 0.050(2) Uani 1 1 d . . . . .
H1A H 0.5032 0.8404 -0.0153 0.076 Uiso 1 1 calc R U . . .
H1B H 0.5406 0.5993 0.0170 0.076 Uiso 1 1 calc R U . . .
H1C H 0.4972 0.7801 0.0630 0.076 Uiso 1 1 calc R U . . .
C2 C 0.4470(4) 0.5165(17) 0.0046(4) 0.045(2) Uani 1 1 d . . . . .
H2A H 0.4083 0.6197 0.0001 0.054 Uiso 1 1 calc R U . . .
H2B H 0.4539 0.4164 -0.0372 0.054 Uiso 1 1 calc R U . . .
C12 C 0.3859(4) -0.7938(19) 0.3844(4) 0.047(2) Uani 1 1 d . . . . .
H12 H 0.4146 -0.9255 0.3978 0.056 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
O1 C3 1.363(9) . ?
O1 C2 1.454(9) . ?
O3 C22 1.352(8) . ?
O3 H3 0.8200 . ?
O4 C21 1.377(9) . ?
O4 C23 1.434(9) . ?
N1 C9 1.287(9) . ?
N1 C10 1.413(9) . ?
O2 C8 1.357(9) . ?
O2 H2 0.8200 . ?
N2 C16 1.303(9) . ?
N2 C15 1.427(10) . ?
C11 C12 1.371(11) . ?
C11 C10 1.396(11) . ?
C11 H11 0.9300 . ?
C20 C21 1.386(10) . ?
C20 C19 1.396(11) . ?
C20 H20 0.9300 . ?
C22 C21 1.405(11) . ?
C22 C17 1.410(10) . ?
C17 C18 1.426(11) . ?
C17 C16 1.434(11) . ?
C3 C4 1.393(10) . ?
C3 C8 1.406(11) . ?
C4 C5 1.400(11) . ?
C4 H4 0.9300 . ?
C6 C5 1.374(11) . ?
C6 C7 1.419(10) . ?
C6 H6 0.9300 . ?
C16 H16 0.9300 . ?
C18 C19 1.374(12) . ?
C18 H18 0.9300 . ?
C7 C8 1.394(11) . ?
C7 C9 1.457(10) . ?
C9 H9 0.9300 . ?
C10 C15 1.412(11) . ?
C13 C12 1.384(11) . ?
C13 C14 1.391(11) . ?
C13 H13 0.9300 . ?
C23 C24 1.496(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C19 H19 0.9300 . ?
C14 C15 1.393(10) . ?
C14 H14 0.9300 . ?
C5 H5 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C1 C2 1.505(11) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C12 H12 0.9300 . ?

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
C3 O1 C2 116.7(6) . . ?
C22 O3 H3 109.5 . . ?
C21 O4 C23 117.1(6) . . ?
C9 N1 C10 120.8(6) . . ?
C8 O2 H2 109.5 . . ?
C16 N2 C15 121.3(7) . . ?
C12 C11 C10 120.0(8) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C21 C20 C19 120.1(8) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
O3 C22 C21 118.0(7) . . ?
O3 C22 C17 121.5(7) . . ?
C21 C22 C17 120.5(7) . . ?
C22 C17 C18 118.1(7) . . ?
C22 C17 C16 121.8(7) . . ?
C18 C17 C16 119.9(7) . . ?
O1 C3 C4 124.6(7) . . ?
O1 C3 C8 115.9(7) . . ?
C4 C3 C8 119.5(7) . . ?
C3 C4 C5 120.0(7) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
O4 C21 C20 124.1(7) . . ?
O4 C21 C22 115.9(6) . . ?
C20 C21 C22 120.0(7) . . ?
C5 C6 C7 119.5(8) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
N2 C16 C17 122.4(7) . . ?
N2 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C19 C18 C17 120.5(7) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C8 C7 C6 119.7(7) . . ?
C8 C7 C9 121.9(7) . . ?
C6 C7 C9 118.4(7) . . ?
O2 C8 C7 122.5(6) . . ?
O2 C8 C3 117.3(7) . . ?
C7 C8 C3 120.2(7) . . ?
N1 C9 C7 121.9(7) . . ?
N1 C9 H9 119.0 . . ?
C7 C9 H9 119.0 . . ?
C11 C10 C15 119.6(7) . . ?
C11 C10 N1 118.3(7) . . ?
C15 C10 N1 122.1(7) . . ?
C12 C13 C14 119.0(7) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
O4 C23 C24 107.5(6) . . ?
O4 C23 H23A 110.2 . . ?
C24 C23 H23A 110.2 . . ?
O4 C23 H23B 110.2 . . ?
C24 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
C18 C19 C20 120.8(8) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C13 C14 C15 121.0(8) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C6 C5 C4 121.0(8) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C14 C15 C10 118.8(8) . . ?
C14 C15 N2 123.3(7) . . ?
C10 C15 N2 117.8(7) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C1 106.5(6) . . ?
O1 C2 H2A 110.4 . . ?
C1 C2 H2A 110.4 . . ?
O1 C2 H2B 110.4 . . ?
C1 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
C11 C12 C13 121.5(8) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?

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
O3 C22 C17 C18 -178.6(7) . . . . ?
C21 C22 C17 C18 -0.7(11) . . . . ?
O3 C22 C17 C16 -3.1(11) . . . . ?
C21 C22 C17 C16 174.8(7) . . . . ?
C2 O1 C3 C4 6.4(11) . . . . ?
C2 O1 C3 C8 -175.3(7) . . . . ?
O1 C3 C4 C5 178.9(7) . . . . ?
C8 C3 C4 C5 0.6(11) . . . . ?
C23 O4 C21 C20 -2.9(11) . . . . ?
C23 O4 C21 C22 177.1(6) . . . . ?
C19 C20 C21 O4 179.4(7) . . . . ?
C19 C20 C21 C22 -0.6(11) . . . . ?
O3 C22 C21 O4 -0.5(10) . . . . ?
C17 C22 C21 O4 -178.5(7) . . . . ?
O3 C22 C21 C20 179.5(7) . . . . ?
C17 C22 C21 C20 1.5(11) . . . . ?
C15 N2 C16 C17 179.7(7) . . . . ?
C22 C17 C16 N2 7.8(11) . . . . ?
C18 C17 C16 N2 -176.8(7) . . . . ?
C22 C17 C18 C19 -1.1(12) . . . . ?
C16 C17 C18 C19 -176.7(7) . . . . ?
C5 C6 C7 C8 -0.9(11) . . . . ?
C5 C6 C7 C9 177.1(7) . . . . ?
C6 C7 C8 O2 -178.3(7) . . . . ?
C9 C7 C8 O2 3.8(12) . . . . ?
C6 C7 C8 C3 1.3(12) . . . . ?
C9 C7 C8 C3 -176.6(7) . . . . ?
O1 C3 C8 O2 0.0(10) . . . . ?
C4 C3 C8 O2 178.4(7) . . . . ?
O1 C3 C8 C7 -179.6(7) . . . . ?
C4 C3 C8 C7 -1.2(11) . . . . ?
C10 N1 C9 C7 175.5(7) . . . . ?
C8 C7 C9 N1 -2.5(12) . . . . ?
C6 C7 C9 N1 179.5(7) . . . . ?
C12 C11 C10 C15 -0.3(12) . . . . ?
C12 C11 C10 N1 177.9(7) . . . . ?
C9 N1 C10 C11 120.6(8) . . . . ?
C9 N1 C10 C15 -61.3(10) . . . . ?
C21 O4 C23 C24 -175.1(6) . . . . ?
C17 C18 C19 C20 2.1(12) . . . . ?
C21 C20 C19 C18 -1.2(12) . . . . ?
C12 C13 C14 C15 1.8(12) . . . . ?
C7 C6 C5 C4 0.3(12) . . . . ?
C3 C4 C5 C6 -0.2(12) . . . . ?
C13 C14 C15 C10 -4.2(12) . . . . ?
C13 C14 C15 N2 179.6(7) . . . . ?
C11 C10 C15 C14 3.4(11) . . . . ?
N1 C10 C15 C14 -174.6(7) . . . . ?
C11 C10 C15 N2 179.9(7) . . . . ?
N1 C10 C15 N2 1.8(11) . . . . ?
C16 N2 C15 C14 -27.2(12) . . . . ?
C16 N2 C15 C10 156.5(7) . . . . ?
C3 O1 C2 C1 174.0(6) . . . . ?
C10 C11 C12 C13 -2.2(12) . . . . ?
C14 C13 C12 C11 1.5(12) . . . . ?

_refine_diff_density_max         0.301
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.078



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

data_al-ethoxy
_database_code_depnum_ccdc_archive 'CCDC 1549355'
_audit_update_record             
;
2017-05-11 deposited with the CCDC.
2017-10-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Al-3-ethoxysalophen
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H26 Al N2 O6, N O3,2(C H4 O)'
_chemical_formula_sum            'C26 H34 Al N3 O11'
_chemical_formula_weight         591.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.8324(8)
_cell_length_b                   12.4673(8)
_cell_length_c                   12.7788(8)
_cell_angle_alpha                107.399(6)
_cell_angle_beta                 107.229(6)
_cell_angle_gamma                110.276(6)
_cell_volume                     1382.11(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4553
_cell_measurement_theta_min      4.0560
_cell_measurement_theta_max      72.4300

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_F_000             624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.044
_exptl_absorpt_coefficient_mu    1.222
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62013
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18272
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_av_R_equivalents  0.1060
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.052
_diffrn_reflns_theta_max         64.985
_diffrn_reflns_theta_full        64.985
_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 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             4635
_reflns_number_gt                3347
_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       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER SHELTXL'
_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)+(0.0993P)²+1.1068P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4635
_refine_ls_number_parameters     377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0701
_refine_ls_wR_factor_ref         0.2030
_refine_ls_wR_factor_gt          0.1758
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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 0.65919(12) 0.62233(10) 0.20785(10) 0.0201(3) Uani 1 1 d . . . . .
O1 O 0.7830(3) 0.4936(2) -0.0810(2) 0.0236(6) Uani 1 1 d . . . . .
O51 O 0.5082(3) 0.6449(2) 0.1003(2) 0.0215(6) Uani 1 1 d . . . . .
H51A H 0.5030 0.6381 0.0244 0.026 Uiso 1 1 calc R U . . .
H51B H 0.4420 0.6623 0.1252 0.026 Uiso 1 1 calc R U . . .
O3 O 0.5300(3) 0.4532(2) 0.1420(2) 0.0210(6) Uani 1 1 d . . . . .
O2 O 0.7331(3) 0.5945(2) 0.0991(2) 0.0211(6) Uani 1 1 d . . . . .
O4 O 0.4063(3) 0.2060(2) 0.0295(2) 0.0241(6) Uani 1 1 d . . . . .
O61 O 0.8074(3) 0.6104(2) 0.3232(2) 0.0270(6) Uani 1 1 d . . . . .
H61A H 0.8412 0.6482 0.4007 0.041 Uiso 1 1 d R U . . .
H61B H 0.8497 0.5665 0.3049 0.041 Uiso 1 1 d R U . . .
O11 O 0.9010(3) 0.7599(3) 0.5626(3) 0.0346(7) Uani 1 1 d . . . . .
O10 O 1.0504(3) 0.8032(3) 0.7420(3) 0.0429(8) Uani 1 1 d . . . . .
N2 N 0.5897(3) 0.6691(3) 0.3334(3) 0.0202(7) Uani 1 1 d . . . . .
O9 O 0.9441(3) 0.6125(3) 0.5928(3) 0.0426(8) Uani 1 1 d . . . . .
O7 O 0.8920(4) 0.4430(3) 0.2419(3) 0.0442(8) Uani 1 1 d . . . . .
H7 H 0.9289 0.4202 0.2911 0.066 Uiso 1 1 calc R U . . .
N1 N 0.7849(3) 0.8119(3) 0.2859(3) 0.0205(7) Uani 1 1 d . . . . .
N3 N 0.9667(4) 0.7260(3) 0.6346(3) 0.0265(7) Uani 1 1 d . . . . .
O8 O 0.7108(4) 0.3613(3) 0.5164(3) 0.0520(9) Uani 1 1 d . . . . .
H8 H 0.7719 0.4349 0.5387 0.078 Uiso 1 1 calc R U . . .
C3 C 0.8554(4) 0.6249(4) -0.0210(3) 0.0215(8) Uani 1 1 d . . . . .
C22 C 0.4560(4) 0.3911(3) 0.1888(3) 0.0207(8) Uani 1 1 d . . . . .
C8 C 0.8265(4) 0.6758(4) 0.0784(3) 0.0196(8) Uani 1 1 d . . . . .
C17 C 0.4409(4) 0.4524(4) 0.2934(3) 0.0222(8) Uani 1 1 d . . . . .
C16 C 0.5044(4) 0.5876(4) 0.3574(3) 0.0223(8) Uani 1 1 d . . . . .
H16 H 0.4832 0.6201 0.4215 0.027 Uiso 1 1 calc R U . . .
C11 C 0.8337(4) 1.0128(4) 0.4510(4) 0.0272(9) Uani 1 1 d . . . . .
H11 H 0.9079 1.0642 0.4383 0.033 Uiso 1 1 calc R U . . .
C10 C 0.7612(4) 0.8801(4) 0.3815(3) 0.0218(8) Uani 1 1 d . . . . .
C21 C 0.3865(4) 0.2560(4) 0.1309(3) 0.0230(8) Uani 1 1 d . . . . .
C7 C 0.8980(4) 0.8096(3) 0.1475(3) 0.0203(8) Uani 1 1 d . . . . .
C4 C 0.9455(4) 0.7041(4) -0.0532(4) 0.0263(9) Uani 1 1 d . . . . .
H4 H 0.9608 0.6690 -0.1203 0.032 Uiso 1 1 calc R U . . .
C15 C 0.6521(4) 0.8040(4) 0.4051(3) 0.0225(8) Uani 1 1 d . . . . .
C9 C 0.8745(4) 0.8711(4) 0.2490(3) 0.0214(8) Uani 1 1 d . . . . .
H9 H 0.9273 0.9599 0.2914 0.026 Uiso 1 1 calc R U . . .
C20 C 0.3083(4) 0.1853(4) 0.1762(4) 0.0259(9) Uani 1 1 d . . . . .
H20 H 0.2650 0.0965 0.1378 0.031 Uiso 1 1 calc R U . . .
C6 C 0.9918(4) 0.8891(4) 0.1136(4) 0.0281(9) Uani 1 1 d . . . . .
H6 H 1.0386 0.9775 0.1589 0.034 Uiso 1 1 calc R U . . .
C18 C 0.3575(4) 0.3764(4) 0.3364(4) 0.0258(9) Uani 1 1 d . . . . .
H18 H 0.3461 0.4162 0.4045 0.031 Uiso 1 1 calc R U . . .
C23 C 0.3483(5) 0.0707(4) -0.0310(4) 0.0282(9) Uani 1 1 d . . . . .
H23A H 0.2417 0.0284 -0.0694 0.034 Uiso 1 1 calc R U . . .
H23B H 0.3817 0.0400 0.0274 0.034 Uiso 1 1 calc R U . . .
C19 C 0.2943(4) 0.2471(4) 0.2798(3) 0.0263(9) Uani 1 1 d . . . . .
H19 H 0.2414 0.1992 0.3100 0.032 Uiso 1 1 calc R U . . .
C2 C 0.8294(5) 0.4345(4) -0.1664(4) 0.0292(9) Uani 1 1 d . . . . .
H2A H 0.9354 0.4693 -0.1278 0.035 Uiso 1 1 calc R U . . .
H2B H 0.8017 0.4504 -0.2374 0.035 Uiso 1 1 calc R U . . .
C14 C 0.6120(4) 0.8604(4) 0.4910(4) 0.0265(9) Uani 1 1 d . . . . .
H14 H 0.5371 0.8101 0.5038 0.032 Uiso 1 1 calc R U . . .
C5 C 1.0136(4) 0.8365(4) 0.0149(4) 0.0288(9) Uani 1 1 d . . . . .
H5 H 1.0742 0.8894 -0.0071 0.035 Uiso 1 1 calc R U . . .
C12 C 0.7955(5) 1.0677(4) 0.5383(4) 0.0310(10) Uani 1 1 d . . . . .
H12 H 0.8445 1.1560 0.5848 0.037 Uiso 1 1 calc R U . . .
C24 C 0.4026(5) 0.0427(4) -0.1266(4) 0.0317(10) Uani 1 1 d . . . . .
H24A H 0.3659 0.0706 -0.1856 0.048 Uiso 1 1 calc R U . . .
H24B H 0.3683 -0.0476 -0.1672 0.048 Uiso 1 1 calc R U . . .
H24C H 0.5082 0.0873 -0.0880 0.048 Uiso 1 1 calc R U . . .
C13 C 0.6843(5) 0.9918(4) 0.5574(4) 0.0338(10) Uani 1 1 d . . . . .
H13 H 0.6582 1.0300 0.6155 0.041 Uiso 1 1 calc R U . . .
C1 C 0.7552(5) 0.2942(4) -0.2039(4) 0.0375(11) Uani 1 1 d . . . . .
H1A H 0.7806 0.2514 -0.2634 0.056 Uiso 1 1 calc R U . . .
H1B H 0.6505 0.2616 -0.2390 0.056 Uiso 1 1 calc R U . . .
H1C H 0.7866 0.2795 -0.1334 0.056 Uiso 1 1 calc R U . . .
C014 C 0.7700(5) 0.3329(5) 0.1343(5) 0.0465(12) Uani 1 1 d . . . . .
H01A H 0.7443 0.3557 0.0687 0.070 Uiso 1 1 calc R U . . .
H01B H 0.6873 0.3025 0.1514 0.070 Uiso 1 1 calc R U . . .
H01C H 0.7966 0.2667 0.1110 0.070 Uiso 1 1 calc R U . . .
C015 C 0.6945(5) 0.2812(5) 0.4044(4) 0.0455(12) Uani 1 1 d . . . . .
H01D H 0.6572 0.3064 0.3431 0.068 Uiso 1 1 calc R U . . .
H01E H 0.6269 0.1944 0.3805 0.068 Uiso 1 1 calc R U . . .
H01F H 0.7882 0.2879 0.4126 0.068 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O2 1.805(2) . ?
Al1 O3 1.819(3) . ?
Al1 O61 1.915(3) . ?
Al1 O51 1.965(3) . ?
Al1 N2 1.985(3) . ?
Al1 N1 1.997(3) . ?
O1 C3 1.373(4) . ?
O1 C2 1.446(4) . ?
O51 H51A 0.9300 . ?
O51 H51B 0.9300 . ?
O3 C22 1.316(4) . ?
O2 C8 1.315(4) . ?
O4 C21 1.375(4) . ?
O4 C23 1.427(4) . ?
O61 H61A 0.8508 . ?
O61 H61B 0.8507 . ?
O11 N3 1.259(4) . ?
O10 N3 1.225(4) . ?
N2 C16 1.298(4) . ?
N2 C15 1.431(5) . ?
O9 N3 1.256(4) . ?
O7 C014 1.435(6) . ?
O7 H7 0.8200 . ?
N1 C9 1.300(4) . ?
N1 C10 1.414(4) . ?
O8 C015 1.396(5) . ?
O8 H8 0.8200 . ?
C3 C4 1.382(5) . ?
C3 C8 1.416(5) . ?
C22 C21 1.413(5) . ?
C22 C17 1.415(5) . ?
C8 C7 1.408(5) . ?
C17 C16 1.421(5) . ?
C17 C18 1.425(5) . ?
C16 H16 0.9300 . ?
C11 C12 1.378(5) . ?
C11 C10 1.396(5) . ?
C11 H11 0.9300 . ?
C10 C15 1.412(5) . ?
C21 C20 1.381(5) . ?
C7 C6 1.421(5) . ?
C7 C9 1.440(5) . ?
C4 C5 1.394(6) . ?
C4 H4 0.9300 . ?
C15 C14 1.386(5) . ?
C9 H9 0.9300 . ?
C20 C19 1.400(5) . ?
C20 H20 0.9300 . ?
C6 C5 1.366(5) . ?
C6 H6 0.9300 . ?
C18 C19 1.355(5) . ?
C18 H18 0.9300 . ?
C23 C24 1.507(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C19 H19 0.9300 . ?
C2 C1 1.493(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C14 C13 1.379(6) . ?
C14 H14 0.9300 . ?
C5 H5 0.9300 . ?
C12 C13 1.388(5) . ?
C12 H12 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C13 H13 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C014 H01A 0.9600 . ?
C014 H01B 0.9600 . ?
C014 H01C 0.9600 . ?
C015 H01D 0.9600 . ?
C015 H01E 0.9600 . ?
C015 H01F 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
O2 Al1 O3 92.48(11) . . ?
O2 Al1 O61 91.25(11) . . ?
O3 Al1 O61 92.76(12) . . ?
O2 Al1 O51 92.32(11) . . ?
O3 Al1 O51 89.68(12) . . ?
O61 Al1 O51 175.59(12) . . ?
O2 Al1 N2 175.02(13) . . ?
O3 Al1 N2 92.49(12) . . ?
O61 Al1 N2 88.69(12) . . ?
O51 Al1 N2 87.52(11) . . ?
O2 Al1 N1 93.15(12) . . ?
O3 Al1 N1 173.63(12) . . ?
O61 Al1 N1 90.09(12) . . ?
O51 Al1 N1 87.12(12) . . ?
N2 Al1 N1 81.87(12) . . ?
C3 O1 C2 116.6(3) . . ?
Al1 O51 H51A 120.0 . . ?
Al1 O51 H51B 120.0 . . ?
H51A O51 H51B 120.0 . . ?
C22 O3 Al1 129.4(2) . . ?
C8 O2 Al1 130.4(2) . . ?
C21 O4 C23 118.0(3) . . ?
Al1 O61 H61A 125.2 . . ?
Al1 O61 H61B 125.3 . . ?
H61A O61 H61B 109.4 . . ?
C16 N2 C15 121.2(3) . . ?
C16 N2 Al1 124.5(3) . . ?
C15 N2 Al1 114.1(2) . . ?
C014 O7 H7 109.5 . . ?
C9 N1 C10 121.3(3) . . ?
C9 N1 Al1 124.5(3) . . ?
C10 N1 Al1 114.1(2) . . ?
O10 N3 O9 121.9(3) . . ?
O10 N3 O11 119.9(3) . . ?
O9 N3 O11 118.2(3) . . ?
C015 O8 H8 109.5 . . ?
O1 C3 C4 125.2(3) . . ?
O1 C3 C8 113.6(3) . . ?
C4 C3 C8 121.1(4) . . ?
O3 C22 C21 118.3(3) . . ?
O3 C22 C17 123.4(3) . . ?
C21 C22 C17 118.2(3) . . ?
O2 C8 C7 124.4(3) . . ?
O2 C8 C3 117.6(3) . . ?
C7 C8 C3 118.1(3) . . ?
C22 C17 C16 122.8(3) . . ?
C22 C17 C18 119.1(3) . . ?
C16 C17 C18 118.1(3) . . ?
N2 C16 C17 125.0(3) . . ?
N2 C16 H16 117.5 . . ?
C17 C16 H16 117.5 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 C15 118.9(3) . . ?
C11 C10 N1 126.0(3) . . ?
C15 C10 N1 115.1(3) . . ?
O4 C21 C20 125.2(3) . . ?
O4 C21 C22 113.6(3) . . ?
C20 C21 C22 121.2(3) . . ?
C8 C7 C6 119.7(3) . . ?
C8 C7 C9 122.5(3) . . ?
C6 C7 C9 117.7(3) . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C14 C15 C10 120.5(3) . . ?
C14 C15 N2 124.9(3) . . ?
C10 C15 N2 114.6(3) . . ?
N1 C9 C7 124.9(3) . . ?
N1 C9 H9 117.5 . . ?
C7 C9 H9 117.5 . . ?
C21 C20 C19 120.1(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C5 C6 C7 120.5(4) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C19 C18 C17 121.1(3) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
O4 C23 C24 107.4(3) . . ?
O4 C23 H23A 110.2 . . ?
C24 C23 H23A 110.2 . . ?
O4 C23 H23B 110.2 . . ?
C24 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
C18 C19 C20 120.3(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
O1 C2 C1 107.3(3) . . ?
O1 C2 H2A 110.3 . . ?
C1 C2 H2A 110.3 . . ?
O1 C2 H2B 110.3 . . ?
C1 C2 H2B 110.3 . . ?
H2A C2 H2B 108.5 . . ?
C13 C14 C15 119.4(3) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C11 C12 C13 120.4(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C14 C13 C12 120.8(4) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O7 C014 H01A 109.5 . . ?
O7 C014 H01B 109.5 . . ?
H01A C014 H01B 109.5 . . ?
O7 C014 H01C 109.5 . . ?
H01A C014 H01C 109.5 . . ?
H01B C014 H01C 109.5 . . ?
O8 C015 H01D 109.5 . . ?
O8 C015 H01E 109.5 . . ?
H01D C015 H01E 109.5 . . ?
O8 C015 H01F 109.5 . . ?
H01D C015 H01F 109.5 . . ?
H01E C015 H01F 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
O2 Al1 O3 C22 163.1(3) . . . . ?
O61 Al1 O3 C22 71.7(3) . . . . ?
O51 Al1 O3 C22 -104.6(3) . . . . ?
N2 Al1 O3 C22 -17.1(3) . . . . ?
O3 Al1 O2 C8 172.2(3) . . . . ?
O61 Al1 O2 C8 -95.0(3) . . . . ?
O51 Al1 O2 C8 82.4(3) . . . . ?
N1 Al1 O2 C8 -4.8(3) . . . . ?
C2 O1 C3 C4 14.1(5) . . . . ?
C2 O1 C3 C8 -167.7(3) . . . . ?
Al1 O3 C22 C21 -166.8(3) . . . . ?
Al1 O3 C22 C17 13.9(5) . . . . ?
Al1 O2 C8 C7 4.2(5) . . . . ?
Al1 O2 C8 C3 -175.0(2) . . . . ?
O1 C3 C8 O2 -2.1(5) . . . . ?
C4 C3 C8 O2 176.2(3) . . . . ?
O1 C3 C8 C7 178.7(3) . . . . ?
C4 C3 C8 C7 -3.0(5) . . . . ?
O3 C22 C17 C16 0.3(6) . . . . ?
C21 C22 C17 C16 -179.0(3) . . . . ?
O3 C22 C17 C18 179.5(3) . . . . ?
C21 C22 C17 C18 0.2(5) . . . . ?
C15 N2 C16 C17 -178.2(3) . . . . ?
Al1 N2 C16 C17 -3.8(5) . . . . ?
C22 C17 C16 N2 -4.8(6) . . . . ?
C18 C17 C16 N2 175.9(3) . . . . ?
C12 C11 C10 C15 -1.9(6) . . . . ?
C12 C11 C10 N1 177.2(4) . . . . ?
C9 N1 C10 C11 -4.3(6) . . . . ?
Al1 N1 C10 C11 -179.9(3) . . . . ?
C9 N1 C10 C15 174.9(3) . . . . ?
Al1 N1 C10 C15 -0.7(4) . . . . ?
C23 O4 C21 C20 -3.4(5) . . . . ?
C23 O4 C21 C22 176.1(3) . . . . ?
O3 C22 C21 O4 -0.1(5) . . . . ?
C17 C22 C21 O4 179.2(3) . . . . ?
O3 C22 C21 C20 179.4(3) . . . . ?
C17 C22 C21 C20 -1.3(6) . . . . ?
O2 C8 C7 C6 -177.0(3) . . . . ?
C3 C8 C7 C6 2.2(5) . . . . ?
O2 C8 C7 C9 -0.2(6) . . . . ?
C3 C8 C7 C9 178.9(3) . . . . ?
O1 C3 C4 C5 -180.0(3) . . . . ?
C8 C3 C4 C5 2.0(6) . . . . ?
C11 C10 C15 C14 3.6(6) . . . . ?
N1 C10 C15 C14 -175.7(3) . . . . ?
C11 C10 C15 N2 -177.0(3) . . . . ?
N1 C10 C15 N2 3.8(5) . . . . ?
C16 N2 C15 C14 -10.7(6) . . . . ?
Al1 N2 C15 C14 174.3(3) . . . . ?
C16 N2 C15 C10 169.9(3) . . . . ?
Al1 N2 C15 C10 -5.1(4) . . . . ?
C10 N1 C9 C7 -175.8(3) . . . . ?
Al1 N1 C9 C7 -0.7(5) . . . . ?
C8 C7 C9 N1 -1.4(6) . . . . ?
C6 C7 C9 N1 175.4(3) . . . . ?
O4 C21 C20 C19 -179.3(3) . . . . ?
C22 C21 C20 C19 1.3(6) . . . . ?
C8 C7 C6 C5 -0.4(6) . . . . ?
C9 C7 C6 C5 -177.3(3) . . . . ?
C22 C17 C18 C19 0.9(6) . . . . ?
C16 C17 C18 C19 -179.8(4) . . . . ?
C21 O4 C23 C24 -172.2(3) . . . . ?
C17 C18 C19 C20 -0.9(6) . . . . ?
C21 C20 C19 C18 -0.2(6) . . . . ?
C3 O1 C2 C1 170.6(3) . . . . ?
C10 C15 C14 C13 -2.9(6) . . . . ?
N2 C15 C14 C13 177.7(4) . . . . ?
C7 C6 C5 C4 -0.7(6) . . . . ?
C3 C4 C5 C6 -0.1(6) . . . . ?
C10 C11 C12 C13 -0.5(6) . . . . ?
C15 C14 C13 C12 0.5(6) . . . . ?
C11 C12 C13 C14 1.2(7) . . . . ?

_refine_diff_density_max         0.779
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.086



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol'
_exptl_crystal_preparation       ', Luminescent'
