# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_SHELXL_3
_database_code_depnum_ccdc_archive 'CCDC 2352082'
loop_
_audit_author_name
_audit_author_address
'Iwona Justyniak'
;Institute of Physical Chemistry, Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2024-04-29 deposited with the CCDC.	2024-08-05 downloaded from the CCDC.
;
_audit_creation_date             2024-02-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H34 Al4 N2 O2'
_chemical_formula_sum            'C18 H34 Al4 N2 O2'
_chemical_formula_weight         418.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H30 O4 Al3'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3590(3)
_cell_length_b                   8.9229(3)
_cell_length_c                   9.2090(3)
_cell_angle_alpha                99.654(3)
_cell_angle_beta                 111.823(3)
_cell_angle_gamma                91.082(3)
_cell_volume                     626.13(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3041
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      69.9140
_cell_measurement_theta_min      5.0340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.833
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4688
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.952
_diffrn_reflns_theta_min         5.048
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00  46.82   0.82    1.00    --    0.00  57.00   0.00   51
  2  ω    -68.00 -41.76   0.82    1.00    --    0.00 -37.00-150.00   32
  3  ω    -28.00  -0.94   0.82    1.00    --    0.00 -37.00-150.00   33
  4  ω     57.00 125.88   0.82    1.50    --   54.54  37.00 -30.00   84
  5  ω     31.00  62.16   0.82    1.50    --   54.54-125.00  30.00   38
  6  ω    -14.00  75.38   0.82    1.50    --   54.54 -57.00  60.00  109
  7  ω      3.00  45.64   0.82    1.50    --   54.54 -99.00  60.00   52
  8  ω     35.00 112.90   0.82    1.50    --   54.54  57.00 -90.00   95
  9  ω     28.00 121.48   0.82    1.50    --   54.54  77.00-180.00  114
 10  ω     69.00 108.36   0.82    1.50    --   54.54-125.00-150.00   48
 11  ω     49.00  94.92   0.82    5.00    --  108.00 -25.00  30.00   56
 12  ω     87.00 175.56   0.82    5.00    --  108.00  63.00-150.00  108
 13  ω     46.00  72.24   0.82    5.00    --  108.00-111.00 150.00   32
 14  ω     68.00 117.20   0.82    5.00    --  108.00 -25.00-150.00   60
 15  ω     84.00 110.24   0.82    5.00    --  108.00-111.00  90.00   32
 16  ω     37.00 111.62   0.82    5.00    --  108.00-111.00 -90.00   91
 17  ω    102.00 136.44   0.82    5.00    --  108.00 -91.00-150.00   42
 18  ω     53.00  97.28   0.82    5.00    --  108.00 -50.00-180.00   54
 19  ω     87.00 164.90   0.82    5.00    --  108.00  63.00 150.00   95
 20  ω     37.00  63.24   0.82    5.00    --  108.00 -91.00-150.00   32
 21  ω     78.00 110.80   0.82    5.00    --  108.00-111.00   0.00   40
 22  ω     40.00  77.72   0.82    5.00    --  108.00-111.00  90.00   46
 23  ω     97.00 139.64   0.82    5.00    --  108.00  63.00-180.00   52
 24  ω     36.00  85.20   0.82    5.00    --  108.00 -91.00-180.00   60
 25  ω    100.00 126.24   0.82    5.00    --  108.00 -50.00 -90.00   32
 26  ω     86.00 111.42   0.82    5.00    --  108.00-111.00-150.00   31
 27  ω     89.00 120.98   0.82    5.00    --  108.00  63.00 -30.00   39
 28  ω    141.00 166.42   0.82    5.00    --  108.00  63.00 -30.00   31
 29  ω    118.00 149.98   0.82    5.00    --  108.00  63.00 -60.00   39
 30  ω    100.00 163.14   0.82    5.00    --  108.00 -12.00 120.00   77
 31  ω     97.00 156.04   0.82    5.00    --  108.00  50.00  30.00   72
 32  ω     93.00 118.42   0.82    5.00    --  108.00 -63.00 -60.00   31
 33  ω     38.00  86.38   0.82    5.00    --  108.00-111.00  30.00   59
 34  ω     44.00 103.04   0.82    5.00    --  108.00 -37.00-150.00   72
 35  ω     95.00 135.18   0.82    5.00    --  108.00 -77.00  60.00   49
 36  ω     92.00 117.42   0.82    5.00    --  108.00 -77.00-150.00   31
 37  ω     56.00  91.26   0.82    5.00    --  108.00 -77.00  60.00   43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0240136000
_diffrn_orient_matrix_UB_12      0.0856135000
_diffrn_orient_matrix_UB_13      0.1675551000
_diffrn_orient_matrix_UB_21      -0.1881560000
_diffrn_orient_matrix_UB_22      -0.0525486000
_diffrn_orient_matrix_UB_23      -0.0303044000
_diffrn_orient_matrix_UB_31      0.0612101000
_diffrn_orient_matrix_UB_32      -0.1443061000
_diffrn_orient_matrix_UB_33      0.0683584000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2299
_reflns_number_total             2348
_reflns_odcompleteness_completeness 84.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.95
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         2348
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0599P)²+0.1783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0928
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.84403(4) 0.18514(4) 0.65912(4) 0.01828(14) Uani 1 1 d . . . . .
Al2 Al 0.42775(5) 0.12598(4) 0.45773(4) 0.01959(14) Uani 1 1 d . . . . .
C1 C 0.86499(18) 0.34645(15) 0.54538(16) 0.0257(3) Uani 1 1 d . . . . .
H1A H 0.958645 0.423337 0.616512 0.039 Uiso 1 1 calc R U . . .
H1B H 0.755974 0.394425 0.510146 0.039 Uiso 1 1 calc R U . . .
H1C H 0.890840 0.302340 0.452528 0.039 Uiso 1 1 calc R U . . .
C2 C 1.03416(17) 0.05746(16) 0.74316(17) 0.0265(3) Uani 1 1 d . . . . .
H2A H 1.082928 0.024563 0.662512 0.040 Uiso 1 1 calc R U . . .
H2B H 0.989897 -0.032331 0.769716 0.040 Uiso 1 1 calc R U . . .
H2C H 1.124331 0.116557 0.839094 0.040 Uiso 1 1 calc R U . . .
C3 C 0.3917(2) 0.18306(17) 0.25063(17) 0.0314(3) Uani 1 1 d . . . . .
H3A H 0.440137 0.108829 0.190789 0.047 Uiso 1 1 calc R U . . .
H3B H 0.449444 0.284870 0.268308 0.047 Uiso 1 1 calc R U . . .
H3C H 0.267467 0.183849 0.189916 0.047 Uiso 1 1 calc R U . . .
C4 C 0.35941(18) 0.27354(16) 0.60311(18) 0.0308(3) Uani 1 1 d . . . . .
H4A H 0.233892 0.278870 0.557524 0.046 Uiso 1 1 calc R U . . .
H4B H 0.418130 0.374391 0.618289 0.046 Uiso 1 1 calc R U . . .
H4C H 0.392103 0.240977 0.706039 0.046 Uiso 1 1 calc R U . . .
C5 C 0.79290(19) 0.21223(16) 0.95737(16) 0.0270(3) Uani 1 1 d . . . . .
H5 H 0.810408 0.106788 0.942068 0.032 Uiso 1 1 calc R U . . .
C6 C 0.7543(2) 0.27455(17) 1.08632(17) 0.0316(3) Uani 1 1 d . . . . .
H6 H 0.744609 0.213143 1.158028 0.038 Uiso 1 1 calc R U . . .
C7 C 0.72993(19) 0.42872(17) 1.10968(17) 0.0301(3) Uani 1 1 d . . . . .
H7 H 0.703977 0.474866 1.198145 0.036 Uiso 1 1 calc R U . . .
C8 C 0.74398(18) 0.51415(16) 1.00212(17) 0.0284(3) Uani 1 1 d . . . . .
H8 H 0.727589 0.619887 1.015511 0.034 Uiso 1 1 calc R U . . .
C9 C 0.78217(17) 0.44362(15) 0.87498(16) 0.0247(3) Uani 1 1 d . . . . .
H9 H 0.791325 0.502661 0.801174 0.030 Uiso 1 1 calc R U . . .
N1 N 0.80687(14) 0.29446(12) 0.85185(13) 0.0206(2) Uani 1 1 d . . . . .
O1 O 0.64529(11) 0.07190(9) 0.55946(10) 0.0195(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 C1 1.9576(13) . ?
Al1 C2 1.9679(14) . ?
Al1 N1 2.0096(11) . ?
Al1 O1 1.7650(9) . ?
Al2 Al2 2.6664(7) 2_656 ?
Al2 C3 1.9727(14) . ?
Al2 C4 1.9642(14) . ?
Al2 O1 1.8263(9) . ?
Al2 O1 1.8190(9) 2_656 ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.376(2) . ?
C5 N1 1.3479(18) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(2) . ?
C9 H9 0.9500 . ?
C9 N1 1.3444(17) . ?

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
C1 Al1 C2 121.80(6) . . ?
C1 Al1 N1 104.69(5) . . ?
C2 Al1 N1 104.86(5) . . ?
O1 Al1 C1 111.72(5) . . ?
O1 Al1 C2 110.72(5) . . ?
O1 Al1 N1 100.28(4) . . ?
C3 Al2 Al2 122.94(5) . 2_656 ?
C4 Al2 Al2 121.87(5) . 2_656 ?
C4 Al2 C3 115.13(7) . . ?
O1 Al2 Al2 42.88(3) . 2_656 ?
O1 Al2 Al2 43.10(3) 2_656 2_656 ?
O1 Al2 C3 113.58(6) . . ?
O1 Al2 C3 113.30(5) 2_656 . ?
O1 Al2 C4 110.82(5) . . ?
O1 Al2 C4 114.65(5) 2_656 . ?
O1 Al2 O1 85.98(4) 2_656 . ?
Al1 C1 H1A 109.5 . . ?
Al1 C1 H1B 109.5 . . ?
Al1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Al1 C2 H2A 109.5 . . ?
Al1 C2 H2B 109.5 . . ?
Al1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Al2 C3 H3A 109.5 . . ?
Al2 C3 H3B 109.5 . . ?
Al2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Al2 C4 H4A 109.5 . . ?
Al2 C4 H4B 109.5 . . ?
Al2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 H5 118.6 . . ?
N1 C5 H5 118.6 . . ?
N1 C5 C6 122.77(13) . . ?
C5 C6 H6 120.6 . . ?
C5 C6 C7 118.77(13) . . ?
C7 C6 H6 120.6 . . ?
C6 C7 H7 120.5 . . ?
C8 C7 C6 118.93(13) . . ?
C8 C7 H7 120.5 . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 119.08(13) . . ?
C9 C8 H8 120.5 . . ?
C8 C9 H9 118.8 . . ?
N1 C9 C8 122.39(12) . . ?
N1 C9 H9 118.8 . . ?
C5 N1 Al1 118.48(9) . . ?
C9 N1 Al1 123.26(9) . . ?
C9 N1 C5 118.06(11) . . ?
Al1 O1 Al2 130.42(5) . . ?
Al1 O1 Al2 135.04(5) . 2_656 ?
Al2 O1 Al2 94.02(4) 2_656 . ?

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
Al2 Al2 O1 Al1 -172.60(9) 2_656 . . . ?
C1 Al1 O1 Al2 -40.35(8) . . . . ?
C1 Al1 O1 Al2 150.13(7) . . . 2_656 ?
C2 Al1 O1 Al2 10.91(9) . . . 2_656 ?
C2 Al1 O1 Al2 -179.57(7) . . . . ?
C3 Al2 O1 Al1 73.70(8) . . . . ?
C3 Al2 O1 Al2 -113.70(6) . . . 2_656 ?
C4 Al2 O1 Al1 -57.73(8) . . . . ?
C4 Al2 O1 Al2 114.87(6) . . . 2_656 ?
C5 C6 C7 C8 0.4(2) . . . . ?
C6 C5 N1 Al1 -174.93(11) . . . . ?
C6 C5 N1 C9 0.1(2) . . . . ?
C6 C7 C8 C9 -0.1(2) . . . . ?
C7 C8 C9 N1 -0.2(2) . . . . ?
C8 C9 N1 Al1 175.02(10) . . . . ?
C8 C9 N1 C5 0.2(2) . . . . ?
N1 Al1 O1 Al2 -99.40(7) . . . 2_656 ?
N1 Al1 O1 Al2 70.12(7) . . . . ?
N1 C5 C6 C7 -0.5(2) . . . . ?
O1 Al2 O1 Al1 -172.60(9) 2_656 . . . ?
O1 Al2 O1 Al2 0.0 2_656 . . 2_656 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.796
_oxdiff_exptl_absorpt_empirical_full_min 0.533
####################################################################### 
# 
# 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_comp4
_database_code_depnum_ccdc_archive 'CCDC 2369858'
loop_
_audit_author_name
_audit_author_address
'Iwona Justyniak'
;Institute of Physical Chemistry, Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2024-07-11 deposited with the CCDC.	2024-08-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_comp4               
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.833 Why?  
RESPONSE: The crystal quality was not sufficient to collect complete diffraction.
The crystals scattered poorly even in the case of quite large specimens.
;
_vrf_PLAT911_comp4               
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        888 Report
RESPONSE: These reflections were probably affected by unexpected
deviations in their intensities for symmetry equivalent measurements 
and omitted during initial data reduction.
;
# end Validation Reply Form
_audit_creation_date             2024-07-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C11 H22 Al2 N2 O)'
_chemical_formula_sum            'C22 H44 Al4 N4 O2'
_chemical_formula_weight         504.53
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C40 H40 N4 O4 Al4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1180(4)
_cell_length_b                   13.7490(6)
_cell_length_c                   14.0249(4)
_cell_angle_alpha                86.298(3)
_cell_angle_beta                 77.725(3)
_cell_angle_gamma                73.794(4)
_cell_volume                     1468.79(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3800
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      70.0570
_cell_measurement_theta_min      3.2330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.659
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.833
_diffrn_reflns_Laue_measured_fraction_max 0.820
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7000
_diffrn_reflns_point_group_measured_fraction_full 0.833
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.072
_diffrn_reflns_theta_min         3.225
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.833
_diffrn_measured_fraction_theta_max 0.820
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  12.00   1.00    1.00    --    0.00  57.00-180.00   26
  2  ω    -26.00  21.00   1.00    1.00    --    0.00 -57.00 -60.00   47
  3  ω    -57.00 -28.00   1.00    1.00    --    0.00 -57.00 -60.00   29
  4  ω     24.00  84.00   1.00    4.00    --   54.50-125.00 -90.00   60
  5  ω     -2.00  78.00   1.00    4.00    --   54.50 -77.00 -60.00   80
  6  ω      5.00 119.00   1.00    4.00    --   54.50   0.00 -60.00  114
  7  ω     72.00 117.00   1.00    5.50    --  108.00 -50.00 -90.00   45
  8  ω    145.00 178.00   1.00    5.50    --  108.00  37.00 150.00   33
  9  ω     85.00 133.00   1.00    5.50    --  108.00 -91.00-120.00   48
 10  ω    107.00 159.00   1.00    5.50    --  108.00  37.00 -60.00   52
 11  ω     72.00 134.00   1.00    5.50    --  108.00 -25.00  60.00   62
 12  ω     41.00  71.00   1.00    5.50    --  108.00 -63.00  90.00   30
 13  ω     84.00 123.00   1.00    5.50    --  108.00 -63.00  90.00   39
 14  ω     40.00 113.00   1.00    5.50    --  108.00-111.00 120.00   73
 15  ω     83.00 114.00   1.00    5.50    --  108.00 -91.00 150.00   31
 16  ω     54.00  79.00   1.00    5.50    --  108.00-111.00  30.00   25
 17  ω     42.00  69.00   1.00    5.50    --  108.00 -91.00 150.00   27
 18  ω     59.00 101.00   1.00    5.50    --  108.00-111.00  60.00   42
 19  ω     36.00 142.00   1.00    5.50    --  108.00 -25.00   0.00  106
 20  ω     84.00 157.00   1.00    5.50    --  108.00  37.00-120.00   73
 21  ω     43.00  68.00   1.00    5.50    --  108.00 -91.00-120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.2009501000
_diffrn_orient_matrix_UB_12      -0.0388166000
_diffrn_orient_matrix_UB_13      -0.0296974000
_diffrn_orient_matrix_UB_21      0.0138490000
_diffrn_orient_matrix_UB_22      0.1095916000
_diffrn_orient_matrix_UB_23      -0.0013577000
_diffrn_orient_matrix_UB_31      0.0127225000
_diffrn_orient_matrix_UB_32      -0.0099332000
_diffrn_orient_matrix_UB_33      0.1084151000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4102
_reflns_number_total             4558
_reflns_odcompleteness_completeness 73.21
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.17
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4558
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0280P)²+1.9664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1044
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C16(H16), C17(H17), C19(H19), C20(H20)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0392(3) 0.66350(19) 0.22537(18) 0.0264(5) Uani 1 1 d . . . . .
H1A H 0.995010 0.719846 0.271622 0.040 Uiso 1 1 calc R U . . .
H1B H 1.142361 0.672661 0.178772 0.040 Uiso 1 1 calc R U . . .
H1C H 1.071395 0.599584 0.260955 0.040 Uiso 1 1 calc R U . . .
C2 C 0.6231(3) 0.65070(19) 0.22583(18) 0.0279(6) Uani 1 1 d . . . . .
H2A H 0.633077 0.582182 0.252666 0.042 Uiso 1 1 calc R U . . .
H2B H 0.541144 0.665308 0.181226 0.042 Uiso 1 1 calc R U . . .
H2C H 0.579804 0.699849 0.279155 0.042 Uiso 1 1 calc R U . . .
C3 C 0.7577(3) 0.6021(2) -0.11903(18) 0.0277(5) Uani 1 1 d . . . . .
H3A H 0.655984 0.656690 -0.090233 0.041 Uiso 1 1 calc R U . . .
H3B H 0.724456 0.564364 -0.165385 0.041 Uiso 1 1 calc R U . . .
H3C H 0.851799 0.630983 -0.153172 0.041 Uiso 1 1 calc R U . . .
C4 C 0.6884(3) 0.4335(2) 0.06500(19) 0.0289(6) Uani 1 1 d . . . . .
H4A H 0.668814 0.384280 0.024123 0.043 Uiso 1 1 calc R U . . .
H4B H 0.575844 0.480270 0.093712 0.043 Uiso 1 1 calc R U . . .
H4C H 0.745226 0.397681 0.117178 0.043 Uiso 1 1 calc R U . . .
C5 C 0.9077(3) 0.80160(18) -0.00657(17) 0.0214(5) Uani 1 1 d . . . . .
H5 H 0.990723 0.743133 -0.037055 0.026 Uiso 1 1 calc R U . . .
C6 C 0.8913(3) 0.89162(18) -0.05583(17) 0.0216(5) Uani 1 1 d . . . . .
H6 H 0.962379 0.894283 -0.118664 0.026 Uiso 1 1 calc R U . . .
C7 C 0.7694(3) 0.98081(18) -0.01412(17) 0.0205(5) Uani 1 1 d . . . . .
C8 C 0.6709(3) 0.96919(18) 0.08089(18) 0.0240(5) Uani 1 1 d . . . . .
H8 H 0.587497 1.026133 0.113821 0.029 Uiso 1 1 calc R U . . .
C9 C 0.6968(3) 0.87591(19) 0.12438(17) 0.0241(5) Uani 1 1 d . . . . .
H9 H 0.628949 0.870496 0.187644 0.029 Uiso 1 1 calc R U . . .
C10 C 0.8563(4) 1.0815(2) -0.15544(19) 0.0291(6) Uani 1 1 d . . . . .
H10A H 0.974636 1.077809 -0.146924 0.044 Uiso 1 1 calc R U . . .
H10B H 0.806578 1.147102 -0.184453 0.044 Uiso 1 1 calc R U . . .
H10C H 0.861629 1.026931 -0.198544 0.044 Uiso 1 1 calc R U . . .
C11 C 0.6306(4) 1.16275(19) -0.0114(2) 0.0311(6) Uani 1 1 d . . . . .
H11A H 0.515203 1.152251 0.015717 0.047 Uiso 1 1 calc R U . . .
H11B H 0.618551 1.219055 -0.058267 0.047 Uiso 1 1 calc R U . . .
H11C H 0.680639 1.178672 0.041441 0.047 Uiso 1 1 calc R U . . .
C12 C 0.2911(3) 0.8426(2) 0.73493(18) 0.0278(5) Uani 1 1 d . . . . .
H12A H 0.234468 0.908867 0.765803 0.042 Uiso 1 1 calc R U . . .
H12B H 0.302621 0.789833 0.785376 0.042 Uiso 1 1 calc R U . . .
H12C H 0.219885 0.829532 0.691500 0.042 Uiso 1 1 calc R U . . .
C13 C 0.7082(3) 0.8521(2) 0.72680(18) 0.0272(5) Uani 1 1 d . . . . .
H13A H 0.816767 0.849273 0.679044 0.041 Uiso 1 1 calc R U . . .
H13B H 0.728804 0.795664 0.773103 0.041 Uiso 1 1 calc R U . . .
H13C H 0.670161 0.916353 0.762120 0.041 Uiso 1 1 calc R U . . .
C14 C 0.3626(3) 0.89102(19) 0.38589(18) 0.0250(5) Uani 1 1 d . . . . .
H14A H 0.310826 0.928676 0.332814 0.038 Uiso 1 1 calc R U . . .
H14B H 0.297590 0.842056 0.413670 0.038 Uiso 1 1 calc R U . . .
H14C H 0.485224 0.855040 0.360386 0.038 Uiso 1 1 calc R U . . .
C15 C 0.1265(3) 1.0578(2) 0.56882(19) 0.0288(6) Uani 1 1 d . . . . .
H15A H 0.148391 1.092950 0.621457 0.043 Uiso 1 1 calc R U . . .
H15B H 0.061057 1.009110 0.596914 0.043 Uiso 1 1 calc R U . . .
H15C H 0.058128 1.107216 0.528672 0.043 Uiso 1 1 calc R U . . .
C16 C 0.5773(3) 0.62452(18) 0.64056(17) 0.0217(5) Uani 1 1 d . . . . .
H16 H 0.506630 0.631824 0.704433 0.026 Uiso 1 1 calc R U . . .
C17 C 0.6384(3) 0.52988(19) 0.60089(18) 0.0224(5) Uani 1 1 d . . . . .
H17 H 0.609674 0.473982 0.637148 0.027 Uiso 1 1 calc R U . . .
C18 C 0.7445(3) 0.51466(18) 0.50572(17) 0.0211(5) Uani 1 1 d . . . . .
C19 C 0.7802(3) 0.60291(19) 0.45868(17) 0.0235(5) Uani 1 1 d . . . . .
H19 H 0.851372 0.598194 0.395007 0.028 Uiso 1 1 calc R U . . .
C20 C 0.7137(3) 0.69455(19) 0.50374(17) 0.0219(5) Uani 1 1 d . . . . .
H20 H 0.740551 0.751963 0.469630 0.026 Uiso 1 1 calc R U . . .
C21 C 0.7640(4) 0.33442(19) 0.5141(2) 0.0305(6) Uani 1 1 d . . . . .
H21A H 0.811730 0.321855 0.573688 0.046 Uiso 1 1 calc R U . . .
H21B H 0.815423 0.275395 0.471285 0.046 Uiso 1 1 calc R U . . .
H21C H 0.636522 0.346319 0.531106 0.046 Uiso 1 1 calc R U . . .
C22 C 0.9164(4) 0.4099(2) 0.36582(19) 0.0310(6) Uani 1 1 d . . . . .
H22A H 0.849982 0.449241 0.318831 0.046 Uiso 1 1 calc R U . . .
H22B H 0.952923 0.338022 0.348417 0.046 Uiso 1 1 calc R U . . .
H22C H 1.020242 0.433401 0.364601 0.046 Uiso 1 1 calc R U . . .
Al1 Al 0.85495(9) 0.66031(5) 0.15429(5) 0.01958(16) Uani 1 1 d . . . . .
Al2 Al 0.83976(9) 0.51001(5) -0.01525(5) 0.01897(16) Uani 1 1 d . . . . .
Al3 Al 0.52510(9) 0.84207(5) 0.65882(5) 0.01890(16) Uani 1 1 d . . . . .
Al4 Al 0.35078(8) 0.98567(5) 0.48754(5) 0.01858(16) Uani 1 1 d . . . . .
N1 N 0.8122(3) 0.79096(15) 0.08347(14) 0.0205(4) Uani 1 1 d . . . . .
N2 N 0.7461(3) 1.07078(16) -0.06068(15) 0.0248(5) Uani 1 1 d . . . . .
N3 N 0.6111(3) 0.70859(15) 0.59460(14) 0.0194(4) Uani 1 1 d . . . . .
N4 N 0.8062(3) 0.42326(16) 0.46374(15) 0.0257(5) Uani 1 1 d . . . . .
O1 O 0.9401(2) 0.57187(12) 0.05904(11) 0.0192(3) Uani 1 1 d . . . . .
O2 O 0.5148(2) 0.92819(12) 0.56009(11) 0.0195(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
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 Al1 1.977(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 Al1 1.971(2) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 Al2 1.967(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 Al2 1.966(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.365(3) . ?
C5 N1 1.357(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.412(3) . ?
C7 C8 1.425(3) . ?
C7 N2 1.345(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.365(4) . ?
C9 H9 0.9500 . ?
C9 N1 1.349(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 N2 1.460(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 N2 1.460(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 Al3 1.969(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 Al3 1.967(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 Al4 1.961(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 Al4 1.963(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.366(3) . ?
C16 N3 1.354(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.419(3) . ?
C18 C19 1.415(3) . ?
C18 N4 1.340(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.363(3) . ?
C20 H20 0.9500 . ?
C20 N3 1.358(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 N4 1.458(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 N4 1.462(3) . ?
Al1 N1 1.975(2) . ?
Al1 O1 1.7575(16) . ?
Al2 Al2 2.6620(13) 2_765 ?
Al2 O1 1.8261(17) . ?
Al2 O1 1.8269(16) 2_765 ?
Al3 N3 1.974(2) . ?
Al3 O2 1.7631(17) . ?
Al4 Al4 2.6565(13) 2_676 ?
Al4 O2 1.8217(17) . ?
Al4 O2 1.8298(17) 2_676 ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Al1 C1 H1A 109.5 . . ?
Al1 C1 H1B 109.5 . . ?
Al1 C1 H1C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Al1 C2 H2A 109.5 . . ?
Al1 C2 H2B 109.5 . . ?
Al1 C2 H2C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Al2 C3 H3A 109.5 . . ?
Al2 C3 H3B 109.5 . . ?
Al2 C3 H3C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Al2 C4 H4A 109.5 . . ?
Al2 C4 H4B 109.5 . . ?
Al2 C4 H4C 109.5 . . ?
C6 C5 H5 118.2 . . ?
N1 C5 H5 118.2 . . ?
N1 C5 C6 123.7(2) . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.5(2) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 C8 115.4(2) . . ?
N2 C7 C6 122.7(2) . . ?
N2 C7 C8 121.9(2) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(2) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 117.8 . . ?
N1 C9 C8 124.3(2) . . ?
N1 C9 H9 117.8 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Al3 C12 H12A 109.5 . . ?
Al3 C12 H12B 109.5 . . ?
Al3 C12 H12C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Al3 C13 H13A 109.5 . . ?
Al3 C13 H13B 109.5 . . ?
Al3 C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Al4 C14 H14A 109.5 . . ?
Al4 C14 H14B 109.5 . . ?
Al4 C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Al4 C15 H15A 109.5 . . ?
Al4 C15 H15B 109.5 . . ?
Al4 C15 H15C 109.5 . . ?
C17 C16 H16 117.9 . . ?
N3 C16 H16 117.9 . . ?
N3 C16 C17 124.1(2) . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.3(2) . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 115.1(2) . . ?
N4 C18 C17 122.3(2) . . ?
N4 C18 C19 122.6(2) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.7(2) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 118.1 . . ?
N3 C20 C19 123.8(2) . . ?
N3 C20 H20 118.1 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
N4 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
C2 Al1 C1 120.60(11) . . ?
C2 Al1 N1 105.84(10) . . ?
N1 Al1 C1 104.25(10) . . ?
O1 Al1 C1 110.39(10) . . ?
O1 Al1 C2 111.21(10) . . ?
O1 Al1 N1 102.60(8) . . ?
C3 Al2 Al2 119.01(9) . 2_765 ?
C4 Al2 C3 120.78(12) . . ?
C4 Al2 Al2 120.21(9) . 2_765 ?
O1 Al2 C3 111.06(9) 2_765 . ?
O1 Al2 C3 110.33(10) . . ?
O1 Al2 C4 111.92(10) . . ?
O1 Al2 C4 111.10(10) 2_765 . ?
O1 Al2 Al2 43.21(5) 2_765 2_765 ?
O1 Al2 Al2 43.23(5) . 2_765 ?
O1 Al2 O1 86.44(8) . 2_765 ?
C12 Al3 N3 103.88(10) . . ?
C13 Al3 C12 119.57(11) . . ?
C13 Al3 N3 106.03(10) . . ?
O2 Al3 C12 112.30(10) . . ?
O2 Al3 C13 110.00(10) . . ?
O2 Al3 N3 103.37(8) . . ?
C14 Al4 C15 121.54(11) . . ?
C14 Al4 Al4 117.94(8) . 2_676 ?
C15 Al4 Al4 120.53(9) . 2_676 ?
O2 Al4 C14 110.31(9) 2_676 . ?
O2 Al4 C14 109.54(10) . . ?
O2 Al4 C15 112.05(10) . . ?
O2 Al4 C15 111.33(10) 2_676 . ?
O2 Al4 Al4 43.44(5) . 2_676 ?
O2 Al4 Al4 43.20(5) 2_676 2_676 ?
O2 Al4 O2 86.64(8) . 2_676 ?
C5 N1 Al1 121.40(17) . . ?
C9 N1 C5 116.3(2) . . ?
C9 N1 Al1 122.16(16) . . ?
C7 N2 C10 120.6(2) . . ?
C7 N2 C11 120.8(2) . . ?
C11 N2 C10 117.9(2) . . ?
C16 N3 C20 116.0(2) . . ?
C16 N3 Al3 121.68(15) . . ?
C20 N3 Al3 122.30(16) . . ?
C18 N4 C21 120.9(2) . . ?
C18 N4 C22 121.0(2) . . ?
C21 N4 C22 118.1(2) . . ?
Al1 O1 Al2 133.48(10) . . ?
Al1 O1 Al2 132.00(10) . 2_765 ?
Al2 O1 Al2 93.56(8) . 2_765 ?
Al3 O2 Al4 130.69(10) . 2_676 ?
Al3 O2 Al4 134.69(9) . . ?
Al4 O2 Al4 93.36(8) . 2_676 ?

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
C1 Al1 O1 Al2 163.60(13) . . . . ?
C1 Al1 O1 Al2 -2.09(16) . . . 2_765 ?
C2 Al1 O1 Al2 -138.71(13) . . . 2_765 ?
C2 Al1 O1 Al2 26.97(17) . . . . ?
C3 Al2 O1 Al1 79.45(15) . . . . ?
C3 Al2 O1 Al2 -111.16(10) . . . 2_765 ?
C4 Al2 O1 Al1 -58.06(16) . . . . ?
C4 Al2 O1 Al2 111.33(11) . . . 2_765 ?
C5 C6 C7 C8 0.9(3) . . . . ?
C5 C6 C7 N2 -178.6(2) . . . . ?
C6 C5 N1 C9 -0.4(3) . . . . ?
C6 C5 N1 Al1 -175.55(18) . . . . ?
C6 C7 C8 C9 -0.8(3) . . . . ?
C6 C7 N2 C10 -4.2(3) . . . . ?
C6 C7 N2 C11 -174.3(2) . . . . ?
C7 C8 C9 N1 0.2(4) . . . . ?
C8 C7 N2 C10 176.3(2) . . . . ?
C8 C7 N2 C11 6.3(4) . . . . ?
C8 C9 N1 C5 0.5(4) . . . . ?
C8 C9 N1 Al1 175.57(19) . . . . ?
C12 Al3 O2 Al4 -24.47(17) . . . . ?
C12 Al3 O2 Al4 139.12(13) . . . 2_676 ?
C13 Al3 O2 Al4 3.33(16) . . . 2_676 ?
C13 Al3 O2 Al4 -160.26(14) . . . . ?
C14 Al4 O2 Al3 -82.02(15) . . . . ?
C14 Al4 O2 Al4 110.38(10) . . . 2_676 ?
C15 Al4 O2 Al3 55.93(17) . . . . ?
C15 Al4 O2 Al4 -111.67(11) . . . 2_676 ?
C16 C17 C18 C19 0.5(3) . . . . ?
C16 C17 C18 N4 -179.6(2) . . . . ?
C17 C16 N3 C20 -0.5(3) . . . . ?
C17 C16 N3 Al3 -177.72(19) . . . . ?
C17 C18 C19 C20 -0.6(3) . . . . ?
C17 C18 N4 C21 1.1(4) . . . . ?
C17 C18 N4 C22 -179.5(2) . . . . ?
C18 C19 C20 N3 0.1(4) . . . . ?
C19 C18 N4 C21 -179.0(2) . . . . ?
C19 C18 N4 C22 0.4(4) . . . . ?
C19 C20 N3 C16 0.4(4) . . . . ?
C19 C20 N3 Al3 177.64(19) . . . . ?
Al2 Al2 O1 Al1 -169.39(17) 2_765 . . . ?
Al4 Al4 O2 Al3 167.61(17) 2_676 . . . ?
N1 C5 C6 C7 -0.3(4) . . . . ?
N1 Al1 O1 Al2 108.53(13) . . . 2_765 ?
N1 Al1 O1 Al2 -85.78(14) . . . . ?
N2 C7 C8 C9 178.7(2) . . . . ?
N3 C16 C17 C18 0.0(4) . . . . ?
N3 Al3 O2 Al4 -109.54(12) . . . 2_676 ?
N3 Al3 O2 Al4 86.87(14) . . . . ?
N4 C18 C19 C20 179.5(2) . . . . ?
O1 Al2 O1 Al1 -169.39(17) 2_765 . . . ?
O1 Al2 O1 Al2 0.0 2_765 . . 2_765 ?
O2 Al4 O2 Al3 167.61(17) 2_676 . . . ?
O2 Al4 O2 Al4 -0.002(1) 2_676 . . 2_676 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.638
_oxdiff_exptl_absorpt_empirical_full_min 0.609
