# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_mw329_tp_abs_gaus
_database_code_depnum_ccdc_archive 'CCDC 1966204'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2019-11-17 deposited with the CCDC.	2020-02-24 downloaded from the CCDC.
;
_audit_creation_date             2019-11-14
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.10.31 svn.r3677 for OlexSys, GUI svn.r5972)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H23 Al N2'
_chemical_formula_sum            'C11 H23 Al N2'
_chemical_formula_weight         210.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         C11H23AlN2
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'

_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      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y, x+1/2, z+1/2'
'y+1/2, -x, z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y, -x-1/2, -z-1/2'
'-y-1/2, x, -z-1/2'

_cell_length_a                   13.99950(10)
_cell_length_b                   13.99950(10)
_cell_length_c                   13.7306(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2691.00(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5918
_cell_measurement_temperature    122.98(10)
_cell_measurement_theta_max      73.3560
_cell_measurement_theta_min      4.4810
_shelx_estimated_absorpt_T_max   0.750
_shelx_estimated_absorpt_T_min   0.431
_exptl_absorpt_coefficient_mu    1.061
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.396
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.038
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             928
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 9 -1 0.1535
3 -9 0 0.1497
2 3 -8 0.2947
-4 3 8 0.4367
9 2 0 0.1805
-9 -2 0 0.1062
-5 -2 -7 0.2552
-9 2 0 0.1190
7 -1 -5 0.2715
-7 2 -6 0.2164
7 -6 0 0.1842
-7 6 0 0.1353
-5 6 -5 0.2099
6 -3 -6 0.2815
4 -6 -6 0.2589
1 6 -6 0.2390
3 9 -1 0.1589
-3 -9 0 0.1325
4 7 -5 0.2260
2 -3 -8 0.3007
0 -7 -6 0.2624
7 6 -1 0.1607

_exptl_crystal_size_max          0.952
_exptl_crystal_size_mid          0.355
_exptl_crystal_size_min          0.287
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.0000 9.0000 -1.0000 0.1607 1.0055 0.0724
3.0000 -9.0000 0.0000 -0.2272 -1.0167 0.0695
2.0000 3.0000 -8.0000 0.0609 0.3002 0.9323
-4.0000 3.0000 8.0000 0.0906 0.3776 -0.9786
9.0000 2.0000 -0.0000 -0.9498 0.1282 0.3327
-9.0000 -2.0000 0.0000 0.9498 -0.1282 -0.3327
-5.0000 -2.0000 -7.0000 0.7945 -0.1760 0.5529
-9.0000 2.0000 -0.0000 0.9128 0.3102 -0.3156
7.0000 -1.0000 -5.0000 -0.5303 -0.1856 0.7774
-7.0000 2.0000 -6.0000 0.9276 0.2836 0.3920
7.0000 -6.0000 0.0000 -0.6689 -0.7283 0.2264
-7.0000 6.0000 -0.0000 0.6689 0.7283 -0.2264
-5.0000 6.0000 -5.0000 0.6467 0.7029 0.3752
6.0000 -3.0000 -6.0000 -0.3714 -0.3958 0.8388
4.0000 -6.0000 -6.0000 -0.1367 -0.7043 0.7539
1.0000 6.0000 -6.0000 0.0628 0.6412 0.6972
3.0000 9.0000 -1.0000 -0.3567 0.9550 0.2525
-3.0000 -9.0000 0.0000 0.3936 -0.9560 -0.1465
4.0000 7.0000 -5.0000 -0.2939 0.7215 0.7036
2.0000 -3.0000 -8.0000 0.1164 -0.3574 0.9066
-0.0000 -7.0000 -6.0000 0.2864 -0.7735 0.6056
7.0000 6.0000 -1.0000 -0.7429 0.5858 0.3837

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7413
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.444
_diffrn_reflns_theta_min         4.467
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -22.00   1.00    1.00    --  -44.92 -37.00  30.00   94
  2  ω     32.00  91.00   1.00    5.00    --  104.50 -30.00  30.00   59
  3  ω     36.00  98.00   1.00    5.00    --  104.50 -45.00  90.00   62
  4  ω     35.00 130.00   1.00    5.00    --  104.50 -61.00 -90.00   95
  5  ω   -113.00 -88.00   1.00    1.00    --  -44.92 -57.00 150.00   25
  6  ω   -117.00 -15.00   1.00    1.00    --  -44.92 -77.00 -90.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV50, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1034761000
_diffrn_orient_matrix_UB_12      -0.0092454000
_diffrn_orient_matrix_UB_13      -0.0369521000
_diffrn_orient_matrix_UB_21      -0.0101099000
_diffrn_orient_matrix_UB_22      0.1095954000
_diffrn_orient_matrix_UB_23      0.0010520000
_diffrn_orient_matrix_UB_31      0.0360123000
_diffrn_orient_matrix_UB_32      0.0042776000
_diffrn_orient_matrix_UB_33      -0.1059253000
_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              'GV50 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2504
_reflns_number_total             2605
_reflns_odcompleteness_completeness 98.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.0023(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2605
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.047
_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)+(0.0473P)²+0.8015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0877
_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:
 C3(H3), C2(H2)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C), C11(H11A,H11B,H11C),
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.56237(2) 0.08716(3) 0.24254(2) 0.02530(13) Uani 1 1 d . . . . .
N1 N 0.69143(6) 0.10456(6) 0.42686(7) 0.0184(2) Uani 1 1 d . . . . .
N2 N 0.55041(6) 0.16105(6) 0.45600(7) 0.0191(2) Uani 1 1 d . . . . .
C1 C 0.60399(7) 0.11872(7) 0.38462(7) 0.0180(2) Uani 1 1 d . . . . .
C3 C 0.60429(8) 0.17369(8) 0.53905(8) 0.0239(2) Uani 1 1 d . . . . .
H3 H 0.583272 0.201816 0.598259 0.029 Uiso 1 1 calc R U . . .
C2 C 0.69179(8) 0.13903(8) 0.52096(8) 0.0234(2) Uani 1 1 d . . . . .
H2 H 0.744285 0.138345 0.564800 0.028 Uiso 1 1 calc R U . . .
C4 C 0.77983(7) 0.06316(8) 0.37978(8) 0.0197(2) Uani 1 1 d . . . . .
C8 C 0.44645(8) 0.18932(8) 0.45039(8) 0.0232(2) Uani 1 1 d . . . . .
C6 C 0.75518(8) -0.02973(8) 0.32750(9) 0.0263(3) Uani 1 1 d . . . . .
H6A H 0.727834 -0.075096 0.374168 0.039 Uiso 1 1 calc R U . . .
H6B H 0.813219 -0.057010 0.298899 0.039 Uiso 1 1 calc R U . . .
H6C H 0.708633 -0.016780 0.275853 0.039 Uiso 1 1 calc R U . . .
C5 C 0.82136(8) 0.13818(8) 0.31106(8) 0.0234(2) Uani 1 1 d . . . . .
H5A H 0.773814 0.154724 0.261462 0.035 Uiso 1 1 calc R U . . .
H5B H 0.878581 0.112496 0.279363 0.035 Uiso 1 1 calc R U . . .
H5C H 0.838337 0.195468 0.348242 0.035 Uiso 1 1 calc R U . . .
C7 C 0.85334(8) 0.03999(9) 0.45873(9) 0.0283(3) Uani 1 1 d . . . . .
H7A H 0.873832 0.099214 0.490529 0.042 Uiso 1 1 calc R U . . .
H7B H 0.908719 0.008544 0.429103 0.042 Uiso 1 1 calc R U . . .
H7C H 0.824557 -0.002639 0.507149 0.042 Uiso 1 1 calc R U . . .
C11 C 0.38863(8) 0.10322(9) 0.41551(10) 0.0301(3) Uani 1 1 d . . . . .
H11A H 0.407384 0.087048 0.348750 0.045 Uiso 1 1 calc R U . . .
H11B H 0.320405 0.118829 0.417088 0.045 Uiso 1 1 calc R U . . .
H11C H 0.401034 0.048609 0.458325 0.045 Uiso 1 1 calc R U . . .
C9 C 0.43518(9) 0.27596(9) 0.38413(10) 0.0314(3) Uani 1 1 d . . . . .
H9A H 0.471067 0.329876 0.411209 0.047 Uiso 1 1 calc R U . . .
H9B H 0.367444 0.293021 0.379430 0.047 Uiso 1 1 calc R U . . .
H9C H 0.459782 0.260684 0.319148 0.047 Uiso 1 1 calc R U . . .
C10 C 0.41228(9) 0.21660(10) 0.55286(10) 0.0342(3) Uani 1 1 d . . . . .
H10A H 0.423815 0.163266 0.597562 0.051 Uiso 1 1 calc R U . . .
H10B H 0.343796 0.230988 0.551082 0.051 Uiso 1 1 calc R U . . .
H10C H 0.447414 0.272980 0.575374 0.051 Uiso 1 1 calc R U . . .
H H 0.5308(13) -0.0147(13) 0.2448(14) 0.053(5) Uiso 1 1 d . . . . .
HA H 0.6481(13) 0.1012(12) 0.1761(13) 0.050(5) Uiso 1 1 d . . . . .
HB H 0.4848(13) 0.1529(13) 0.2128(14) 0.055(5) 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
Al1 C1 2.0833(11) . ?
Al1 H 1.493(18) . ?
Al1 HA 1.521(18) . ?
Al1 HB 1.482(18) . ?
N1 C1 1.3690(14) . ?
N1 C2 1.3791(14) . ?
N1 C4 1.5117(13) . ?
N2 C1 1.3692(13) . ?
N2 C3 1.3787(14) . ?
N2 C8 1.5102(13) . ?
C3 H3 0.9500 . ?
C3 C2 1.3408(16) . ?
C2 H2 0.9500 . ?
C4 C6 1.5249(15) . ?
C4 C5 1.5269(15) . ?
C4 C7 1.5296(15) . ?
C8 C11 1.5288(15) . ?
C8 C9 1.5244(17) . ?
C8 C10 1.5344(16) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?

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 H 105.4(7) . . ?
C1 Al1 HA 108.3(7) . . ?
C1 Al1 HB 109.3(7) . . ?
H Al1 HA 111.7(10) . . ?
H Al1 HB 112.5(10) . . ?
HA Al1 HB 109.5(10) . . ?
C1 N1 C2 110.46(9) . . ?
C1 N1 C4 127.32(9) . . ?
C2 N1 C4 122.13(9) . . ?
C1 N2 C3 110.36(9) . . ?
C1 N2 C8 127.22(9) . . ?
C3 N2 C8 122.40(9) . . ?
N1 C1 Al1 128.03(7) . . ?
N1 C1 N2 104.43(9) . . ?
N2 C1 Al1 127.51(8) . . ?
N2 C3 H3 126.3 . . ?
C2 C3 N2 107.47(10) . . ?
C2 C3 H3 126.3 . . ?
N1 C2 H2 126.4 . . ?
C3 C2 N1 107.27(10) . . ?
C3 C2 H2 126.4 . . ?
N1 C4 C6 110.06(8) . . ?
N1 C4 C5 108.20(8) . . ?
N1 C4 C7 109.20(8) . . ?
C6 C4 C5 112.45(9) . . ?
C6 C4 C7 107.76(9) . . ?
C5 C4 C7 109.13(9) . . ?
N2 C8 C11 108.64(9) . . ?
N2 C8 C9 109.80(9) . . ?
N2 C8 C10 108.59(9) . . ?
C11 C8 C10 108.57(10) . . ?
C9 C8 C11 112.68(10) . . ?
C9 C8 C10 108.48(10) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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
N2 C3 C2 N1 -0.35(13) . . . . ?
C1 N1 C2 C3 0.96(13) . . . . ?
C1 N1 C4 C6 -49.39(13) . . . . ?
C1 N1 C4 C5 73.84(12) . . . . ?
C1 N1 C4 C7 -167.50(10) . . . . ?
C1 N2 C3 C2 -0.37(13) . . . . ?
C1 N2 C8 C11 51.59(14) . . . . ?
C1 N2 C8 C9 -72.04(13) . . . . ?
C1 N2 C8 C10 169.50(10) . . . . ?
C3 N2 C1 Al1 -177.38(8) . . . . ?
C3 N2 C1 N1 0.92(11) . . . . ?
C3 N2 C8 C11 -126.76(11) . . . . ?
C3 N2 C8 C9 109.61(12) . . . . ?
C3 N2 C8 C10 -8.84(14) . . . . ?
C2 N1 C1 Al1 177.15(8) . . . . ?
C2 N1 C1 N2 -1.14(11) . . . . ?
C2 N1 C4 C6 134.52(10) . . . . ?
C2 N1 C4 C5 -102.25(11) . . . . ?
C2 N1 C4 C7 16.42(13) . . . . ?
C4 N1 C1 Al1 0.68(15) . . . . ?
C4 N1 C1 N2 -177.61(9) . . . . ?
C4 N1 C2 C3 177.63(9) . . . . ?
C8 N2 C1 Al1 4.11(15) . . . . ?
C8 N2 C1 N1 -177.59(9) . . . . ?
C8 N2 C3 C2 178.23(9) . . . . ?

_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.670
_oxdiff_exptl_absorpt_empirical_full_min 0.790
####################################################################### 
# 
# 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_mw141_mp_abs_gaus
_database_code_depnum_ccdc_archive 'CCDC 1966205'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2019-11-17 deposited with the CCDC.	2020-02-24 downloaded from the CCDC.
;
_audit_creation_date             2019-11-14
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.10.31 svn.r3677 for OlexSys, GUI svn.r5972)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H23 Al N2'
_chemical_formula_sum            'C11 H23 Al N2'
_chemical_formula_weight         210.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         C11H23AlN2
_chemical_oxdiff_usercomment     'clear blocks'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.5552(5)
_cell_length_b                   11.6275(7)
_cell_length_c                   13.9902(8)
_cell_angle_alpha                90
_cell_angle_beta                 102.264(6)
_cell_angle_gamma                90
_cell_volume                     1359.92(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4916
_cell_measurement_temperature    123.0(2)
_cell_measurement_theta_max      74.2000
_cell_measurement_theta_min      4.8880
_shelx_estimated_absorpt_T_max   0.875
_shelx_estimated_absorpt_T_min   0.649
_exptl_absorpt_coefficient_mu    1.050
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.533
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.027
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             464
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 7 -4 0.0657
0 -7 4 0.0648
3 5 -5 0.1473
-4 5 1 0.1787
4 -5 -1 0.1877
-4 -2 -4 0.1001
5 0 0 0.1936
0 -3 -8 0.0833
2 3 7 0.1198
-1 4 8 0.1415
0 6 5 0.0740
0 -8 1 0.0777
-2 -7 2 0.0881
0 6 -6 0.0590

_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.131
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0277 6.9977 -3.9973 -0.9946 0.2516 0.0911
-0.0277 -6.9977 3.9973 0.9946 -0.2516 -0.0911
3.0192 4.9993 -4.9991 -0.8063 0.2293 -0.4786
-3.9808 4.9958 1.0046 -0.5087 0.1964 0.8104
3.9808 -4.9958 -1.0046 0.5087 -0.1964 -0.8104
-3.9958 -1.9910 -4.0099 -0.1791 -0.7999 0.5353
4.9939 -0.0027 0.0030 0.1041 0.3782 -0.8331
0.0018 -2.9873 -8.0139 -0.2915 -0.9116 -0.2377
1.9972 2.9874 7.0137 0.2593 0.9801 -0.1160
-0.9974 3.9868 8.0144 0.1708 0.9192 0.4290
0.0119 5.9878 5.0133 -0.2298 0.9131 0.2504
-0.0266 -7.9930 0.9922 0.8728 -0.5831 -0.1771
-2.0225 -6.9942 1.9935 0.8052 -0.5684 0.2013
0.0274 6.0011 -6.0010 -1.0425 0.0029 0.0255

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7331
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.701
_diffrn_reflns_theta_min         4.993
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -20.00   1.00   10.00    --  -44.08 -57.00 -90.00   93
  2  ω   -130.00 -34.00   1.00   10.00    --  -44.08 178.00 -90.00   96
  3  ω     23.00 109.00   1.00   25.00    --  104.50 -94.00-150.00   86
  4  ω     36.00  98.00   1.00   25.00    --  104.50 -45.00 -60.00   62
  5  ω     33.00 121.00   1.00   25.00    --  104.50-125.00   0.00   88
  6  ω     79.00 174.00   1.00   25.00    --  104.50  61.00  30.00   95
  7  ω     27.00 141.00   1.00   25.00    --  104.50 -15.00   0.00  114
  8  ω   -116.00 -14.00   1.00   10.00    --  -44.08 -77.00  30.00  102
  9  ω   -116.00 -14.00   1.00   10.00    --  -44.08 -77.00 150.00  102
 10  ω     68.00 109.00   1.00   25.00    --  104.50  15.00-180.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV50, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0207521000
_diffrn_orient_matrix_UB_12      -0.1001182000
_diffrn_orient_matrix_UB_13      0.0737017000
_diffrn_orient_matrix_UB_21      0.0757186000
_diffrn_orient_matrix_UB_22      0.0829822000
_diffrn_orient_matrix_UB_23      0.0828383000
_diffrn_orient_matrix_UB_31      -0.1668229000
_diffrn_orient_matrix_UB_32      0.0252223000
_diffrn_orient_matrix_UB_33      0.0202183000
_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              'GV50 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2368
_reflns_number_total             2672
_reflns_odcompleteness_completeness 99.38
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       0.0055(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2672
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0599
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1094P)²+0.3579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.1755
_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:
 C1(H1), C2(H2)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C7(H7A,H7B,H7C),
 C6(H6A,H6B,H6C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.20811(7) 0.72461(5) 0.43928(4) 0.0322(3) Uani 1 1 d . . . . .
N2 N 0.48552(15) 0.65198(12) 0.61958(10) 0.0181(3) Uani 1 1 d . . . . .
N1 N 0.34901(15) 0.56073(12) 0.70999(10) 0.0189(3) Uani 1 1 d . . . . .
C1 C 0.49538(18) 0.59362(15) 0.70275(12) 0.0205(4) Uani 1 1 d . . . . .
H1 H 0.591212 0.578011 0.749310 0.025 Uiso 1 1 calc R U . . .
C2 C 0.24401(18) 0.60169(15) 0.62795(12) 0.0206(4) Uani 1 1 d . . . . .
H2 H 0.131370 0.590998 0.614571 0.025 Uiso 1 1 calc R U . . .
C3 C 0.32482(19) 0.65931(15) 0.56928(12) 0.0204(4) Uani 1 1 d . . . . .
C8 C 0.6259(2) 0.70249(16) 0.58663(13) 0.0241(4) Uani 1 1 d . . . . .
C4 C 0.3056(2) 0.49206(16) 0.79094(12) 0.0235(4) Uani 1 1 d . . . . .
C9 C 0.6136(2) 0.83289(17) 0.59061(15) 0.0300(4) Uani 1 1 d . . . . .
H9A H 0.511466 0.857793 0.549924 0.045 Uiso 1 1 calc R U . . .
H9B H 0.701870 0.867621 0.566118 0.045 Uiso 1 1 calc R U . . .
H9C H 0.619605 0.857229 0.658359 0.045 Uiso 1 1 calc R U . . .
C11 C 0.7811(2) 0.6626(2) 0.65435(18) 0.0368(5) Uani 1 1 d . . . . .
H11A H 0.783974 0.689961 0.720954 0.055 Uiso 1 1 calc R U . . .
H11B H 0.872838 0.693853 0.631231 0.055 Uiso 1 1 calc R U . . .
H11C H 0.785936 0.578376 0.654255 0.055 Uiso 1 1 calc R U . . .
C10 C 0.6211(3) 0.6608(2) 0.48279(16) 0.0391(5) Uani 1 1 d . . . . .
H10A H 0.615411 0.576648 0.480969 0.059 Uiso 1 1 calc R U . . .
H10B H 0.718068 0.686151 0.462066 0.059 Uiso 1 1 calc R U . . .
H10C H 0.526880 0.692862 0.438533 0.059 Uiso 1 1 calc R U . . .
C7 C 0.2024(3) 0.3923(2) 0.74591(16) 0.0447(6) Uani 1 1 d . . . . .
H7A H 0.105629 0.421683 0.702250 0.067 Uiso 1 1 calc R U . . .
H7B H 0.172389 0.346118 0.797808 0.067 Uiso 1 1 calc R U . . .
H7C H 0.262252 0.344391 0.708489 0.067 Uiso 1 1 calc R U . . .
C6 C 0.4582(3) 0.4465(3) 0.85684(19) 0.0541(7) Uani 1 1 d . . . . .
H6A H 0.517907 0.400677 0.817901 0.081 Uiso 1 1 calc R U . . .
H6B H 0.430475 0.398340 0.908286 0.081 Uiso 1 1 calc R U . . .
H6C H 0.524236 0.511257 0.886723 0.081 Uiso 1 1 calc R U . . .
C5 C 0.2186(4) 0.5695(2) 0.8486(2) 0.0533(7) Uani 1 1 d . . . . .
H5A H 0.285785 0.636191 0.872316 0.080 Uiso 1 1 calc R U . . .
H5B H 0.195274 0.527019 0.904456 0.080 Uiso 1 1 calc R U . . .
H5C H 0.118301 0.595626 0.806605 0.080 Uiso 1 1 calc R U . . .
H H 0.032(4) 0.727(3) 0.457(2) 0.060(9) Uiso 1 1 d . . . . .
HA H 0.263(4) 0.847(3) 0.419(2) 0.058(9) Uiso 1 1 d . . . . .
HB H 0.233(4) 0.651(3) 0.354(2) 0.057(8) 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
Al1 C3 2.0272(17) . ?
Al1 H 1.58(3) . ?
Al1 HA 1.54(3) . ?
Al1 HB 1.52(3) . ?
N2 C1 1.334(2) . ?
N2 C3 1.4077(19) . ?
N2 C8 1.495(2) . ?
N1 C1 1.334(2) . ?
N1 C2 1.383(2) . ?
N1 C4 1.495(2) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.357(2) . ?
C8 C9 1.522(3) . ?
C8 C11 1.530(2) . ?
C8 C10 1.524(3) . ?
C4 C7 1.512(3) . ?
C4 C6 1.524(3) . ?
C4 C5 1.507(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?

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 Al1 H 99.6(12) . . ?
C3 Al1 HA 113.6(11) . . ?
C3 Al1 HB 111.6(12) . . ?
H Al1 HA 110.7(16) . . ?
H Al1 HB 115.6(17) . . ?
HA Al1 HB 105.9(16) . . ?
C1 N2 C3 109.93(13) . . ?
C1 N2 C8 124.23(13) . . ?
C3 N2 C8 125.83(14) . . ?
C1 N1 C2 107.04(13) . . ?
C1 N1 C4 126.78(14) . . ?
C2 N1 C4 126.18(14) . . ?
N2 C1 H1 125.5 . . ?
N1 C1 N2 109.01(13) . . ?
N1 C1 H1 125.5 . . ?
N1 C2 H2 124.8 . . ?
C3 C2 N1 110.33(14) . . ?
C3 C2 H2 124.8 . . ?
N2 C3 Al1 135.54(13) . . ?
C2 C3 Al1 120.69(11) . . ?
C2 C3 N2 103.69(13) . . ?
N2 C8 C9 108.28(14) . . ?
N2 C8 C11 109.77(14) . . ?
N2 C8 C10 107.96(15) . . ?
C9 C8 C11 109.71(16) . . ?
C9 C8 C10 111.32(16) . . ?
C10 C8 C11 109.76(17) . . ?
N1 C4 C7 108.13(14) . . ?
N1 C4 C6 108.98(15) . . ?
N1 C4 C5 108.47(16) . . ?
C7 C4 C6 109.6(2) . . ?
C5 C4 C7 111.74(19) . . ?
C5 C4 C6 109.9(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 Al1 177.20(11) . . . . ?
N1 C2 C3 N2 -0.11(19) . . . . ?
C1 N2 C3 Al1 -176.95(14) . . . . ?
C1 N2 C3 C2 -0.26(19) . . . . ?
C1 N2 C8 C9 -111.72(18) . . . . ?
C1 N2 C8 C11 8.0(2) . . . . ?
C1 N2 C8 C10 127.64(18) . . . . ?
C1 N1 C2 C3 0.4(2) . . . . ?
C1 N1 C4 C7 -128.8(2) . . . . ?
C1 N1 C4 C6 -9.8(3) . . . . ?
C1 N1 C4 C5 109.9(2) . . . . ?
C2 N1 C1 N2 -0.59(19) . . . . ?
C2 N1 C4 C7 50.9(2) . . . . ?
C2 N1 C4 C6 169.89(19) . . . . ?
C2 N1 C4 C5 -70.5(2) . . . . ?
C3 N2 C1 N1 0.5(2) . . . . ?
C3 N2 C8 C9 67.6(2) . . . . ?
C3 N2 C8 C11 -172.67(16) . . . . ?
C3 N2 C8 C10 -53.1(2) . . . . ?
C8 N2 C1 N1 179.94(15) . . . . ?
C8 N2 C3 Al1 3.7(3) . . . . ?
C8 N2 C3 C2 -179.65(15) . . . . ?
C4 N1 C1 N2 179.12(15) . . . . ?
C4 N1 C2 C3 -179.28(15) . . . . ?

_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 5.658
_oxdiff_exptl_absorpt_empirical_full_min 0.284
