data_xstr1591_autored(2)
_audit_creation_date               2024-11-13
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number       '2014/7'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          xstr1591
_chemical_formula_moiety           'C8 H20 Al2 Li N O'
_chemical_formula_sum              'C8 H20 Al2 Li N O'
_chemical_formula_weight           207.15
_chemical_absolute_configuration   S
_chemical_melting_point            ?
_chemical_oxdiff_formula           C8H20Al2LiNO
_chemical_oxdiff_usercomment       'CEK EF'
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'
 'Li' 'Li' 0.0008 0.0003 '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        'orthorhombic'
_space_group_IT_number             19
_space_group_name_H-M_alt          'P 21 21 21'
_space_group_name_Hall             'P 2ac 2ab'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'

_cell_length_a                     7.7848(2)
_cell_length_b                     10.9557(3)
_cell_length_c                     15.1427(3)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1291.49(5)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      8461
_cell_measurement_temperature      150.00(10)
_cell_measurement_theta_max        62.6080
_cell_measurement_theta_min        4.9710
_shelx_estimated_absorpt_T_max     0.902
_shelx_estimated_absorpt_T_min     0.767
_exptl_absorpt_coefficient_mu      1.751
_exptl_absorpt_correction_T_max    1.000
_exptl_absorpt_correction_T_min    0.828
_exptl_absorpt_correction_type     gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.60a (Rigaku Oxford Diffraction, 2022)
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      1.065
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               448
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 0 -7 2 0.0370
 1 -6 5 0.0298
 2 -3 8 0.0339
 0 0 -10 0.0261
 0 -3 -9 0.0333
 3 3 7 0.0455
 -5 0 2 0.0856
 5 0 -2 0.0708
 -4 -5 -2 0.0697
 3 4 -4 0.0563
 -3 -4 6 0.0659
 0 0 -10 0.0279
 -5 0 0 0.0847
 1 6 -4 0.0348
 -4 -2 -4 0.0815
 0 2 -9 0.0269
 -1 1 -9 0.0373
 -1 -5 -7 0.0382
 -1 6 4 0.0456
 1 1 9 0.0304
 0 0 10 0.0261
 0 7 -2 0.0257
 0 4 8 0.0238
 1 5 7 0.0295
 0 6 -5 0.0242

_exptl_crystal_preparation        
 'Reaction of 1 [Al(iPr-acnac)Cl] with 3 LiAlH4'
_exptl_crystal_recrystallization_method  'Layering of ether with hexane'
_exptl_crystal_size_max            0.16
_exptl_crystal_size_mid            0.07
_exptl_crystal_size_min            0.06
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
 -0.1285 -6.9117 2.2912 -0.1673 -0.6936 0.7006
 1.1788 -5.8608 5.0676 0.1703 -0.8385 0.5176
 1.6009 -2.9910 8.3540 0.6410 -0.6993 0.3164
 0.3296 -0.4303 -9.7909 -0.9317 0.1391 -0.3357
 -0.2384 -3.4400 -8.5945 -0.9942 -0.0966 0.0480
 2.5714 3.2351 7.1880 0.8892 -0.2135 -0.4048
 -4.8925 -0.0219 2.4566 0.1495 0.6187 0.7713
 4.8928 0.0157 -2.4547 -0.1496 -0.6194 -0.7707
 -3.7332 -4.6621 -1.5379 -0.4590 0.1081 0.8819
 3.4778 4.3096 -3.9124 -0.0729 0.0193 -0.9972
 -3.1331 -3.8357 5.5940 0.2613 -0.0607 0.9634
 -0.0334 -0.1030 -9.8284 -0.9230 0.2214 -0.3146
 -5.0531 -0.0198 0.0084 -0.0814 0.6976 0.7119
 0.9416 6.1886 -4.4746 -0.0630 0.5625 -0.8244
 -4.3033 -2.0955 -4.2645 -0.5817 0.4945 0.6458
 0.1580 2.3464 -9.2712 -0.7337 0.4154 -0.5377
 -1.0795 1.1215 -9.4759 -0.8398 0.4748 -0.2633
 -1.0733 -4.6131 -7.1891 -0.9408 -0.1252 0.3151
 -1.3335 6.0818 4.3916 0.7217 0.6629 -0.1992
 1.2579 1.2953 9.3522 0.9636 -0.2663 0.0222
 0.1239 -0.0873 9.8258 0.9138 -0.2520 0.3185
 -0.2242 7.0099 -1.5887 0.2325 0.7356 -0.6362
 0.1380 3.9174 8.2038 0.9823 0.1650 -0.0888
 1.1353 4.9034 6.7739 0.9189 0.1539 -0.3631
 -0.2127 6.1609 -4.8852 -0.1214 0.7291 -0.6735

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0540
_diffrn_reflns_av_unetI/netI       0.0252
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.989
_diffrn_reflns_limit_h_max         9
_diffrn_reflns_limit_h_min         -9
_diffrn_reflns_limit_k_max         13
_diffrn_reflns_limit_k_min         -13
_diffrn_reflns_limit_l_max         19
_diffrn_reflns_limit_l_min         -18
_diffrn_reflns_number              26958
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  0.989
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           78.945
_diffrn_reflns_theta_min           4.983
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        150.00(10)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full  1.000
_diffrn_measured_fraction_theta_max  0.989
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -63.00 -36.00   0.50    5.83    --  -42.00  98.00-140.00   54
  2  ω     54.00  81.00   0.50    5.83    --   48.65 -98.00 112.00   54
  3  ω     47.00  72.00   0.50    5.83    --  100.26 -98.00 112.00   50
  4  ω    135.00 160.00   0.50    5.83    --  100.26  98.00-140.00   50
  5  ω     57.00 106.00   0.50    5.83    --  111.16 -98.00 112.00   98
  6  ω    106.00 160.00   0.50    5.83    --  111.16  98.00-140.00  108
  7  ω      1.00  30.00   0.50    5.83    --   18.00  72.00-157.21   58
  8  ω    -11.00  25.00   0.50    5.83    --   22.00  98.00  20.97   72
  9  ω      7.00  32.00   0.50    5.83    --   38.00  92.00-170.99   50
 10  ω   -113.00 -86.00   0.50    5.83    --  -42.00 -19.00 -60.00   54
 11  ω    -83.00 -34.00   0.50    5.83    --  -42.00 125.00  30.00   98
 12  ω    -74.00 -17.00   0.50    5.83    --  -42.00 -19.00 -60.00  114
 13  ω     17.00  42.00   0.50    5.83    --   46.00  89.00-110.93   50
 14  ω     28.00  55.00   0.50    5.83    --   48.65  77.00  30.00   54
 15  ω     37.00  95.00   0.50    5.83    --   48.65-125.00  60.00  116
 16  ω     84.00 111.00   0.50    5.83    --   48.65  77.00 120.00   54
 17  ω     49.00  93.00   0.50    5.83    --   48.65-125.00   0.00   88
 18  ω     27.00  54.00   0.50    5.83    --   48.65  77.00 120.00   54
 19  ω     29.00  56.00   0.50    5.83    --   50.00  76.00 174.80   54
 20  ω     35.00  62.00   0.50    5.83    --   54.00  71.00 -47.78   54
 21  ω     33.00  78.00   0.50    5.83    --   54.00  77.00-124.25   90
 22  ω     69.00  98.00   0.50    5.83    --   58.00  77.00 -44.75   58
 23  ω     36.00  73.00   0.50    5.83    --   58.00  77.00  64.21   74
 24  ω     39.00  68.00   0.50    5.83    --   58.00  73.00-170.33   58
 25  ω     93.00 122.00   0.50    5.83    --   58.00  73.00-170.33   58
 26  ω     36.00  63.00   0.50    5.83    --   58.00  77.00 -44.75   54
 27  ω     43.00  68.00   0.50    5.83    --   62.00  74.00 -29.53   50
 28  ω     98.00 126.00   0.50    5.83    --   62.00  75.00  49.92   56
 29  ω     43.00  86.00   0.50    5.83    --   62.00  73.00  12.86   86
 30  ω     41.00  68.00   0.50    5.83    --   62.00  75.00  49.92   54
 31  ω     88.00 128.00   0.50    5.83    --   62.00  73.00  12.86   80
 32  ω     41.00 101.00   0.50    5.83    --   62.00  76.00 124.24  120
 33  ω     45.00  72.00   0.50    5.83    --   62.00  72.00 103.38   54
 34  ω     44.00  71.00   0.50    5.83    --   66.00  77.00-101.80   54
 35  ω     46.00  73.00   0.50    5.83    --   66.00  74.00 -15.91   54
 36  ω     78.00 130.00   0.50    5.83    --   66.00  77.00-101.80  104
 37  ω     46.00  72.00   0.50    5.83    --   66.00  73.00 -66.65   52
 38  ω     77.00 131.00   0.50    5.83    --   66.00  71.00 155.40  108
 39  ω     48.00  73.00   0.50    5.83    --   66.00  71.00 155.40   50
 40  ω     45.00  77.00   0.50    5.83    --   66.00  76.00-168.63   64
 41  ω     53.00  81.00   0.50    5.83    --   70.00  76.00-146.00   56
 42  ω     97.00 125.00   0.50    5.83    --   70.00  76.00-146.00   56
 43  ω    109.00 148.00   0.50    5.83    --   78.00  56.00  75.50   78
 44  ω     64.00  92.00   0.50    5.83    --   78.00  56.00  75.50   56
 45  ω     66.00 100.00   0.50    5.83    --   82.00  61.00 -61.18   68
 46  ω    109.00 147.00   0.50    5.83    --   82.00  61.00 -61.18   76
 47  ω     86.00 114.00   0.50    5.83    --  100.26  61.00   0.00   56
 48  ω     85.00 118.00   0.50    5.83    --  100.26  61.00-180.00   66
 49  ω     79.00 113.00   0.50    5.83    --  100.26  77.00 150.00   68
 50  ω     79.00 106.00   0.50    5.83    --  100.26  77.00-120.00   54
 51  ω     79.00 118.00   0.50    5.83    --  100.26  77.00 120.00   78
 52  ω     79.00 159.00   0.50    5.83    --  100.26  77.00 -60.00  160
 53  ω     88.00 119.00   0.50    5.83    --  100.26  61.00  60.00   62
 54  ω     36.00 112.00   0.50    5.83    --  100.26-125.00 -30.00  152
 55  ω     85.00 116.00   0.50    5.83    --  100.26  61.00  90.00   62
 56  ω    118.00 162.00   0.50    5.83    --  100.26  77.00-150.00   88
 57  ω    133.00 160.00   0.50    5.83    --  100.26  77.00-180.00   54
 58  ω     78.00 131.00   0.50    5.83    --  100.26  77.00-180.00  106
 59  ω     78.00 107.00   0.50    5.83    --  100.26  77.00-150.00   58
 60  ω    128.00 162.00   0.50    5.83    --  100.26  77.00 -90.00   68
 61  ω     80.00 122.00   0.50    5.83    --  100.26  77.00 -90.00   84
 62  ω     86.00 113.00   0.50    5.83    --  100.26  61.00 120.00   54
 63  ω     85.00 169.00   0.50    5.83    --  100.26  61.00  30.00  168
 64  ω     39.00  99.00   0.50    5.83    --  100.26 -94.00  60.00  120
 65  ω     98.00 158.00   0.50    5.83    --  100.26 125.00 120.00  120
 66  ω     85.00 121.00   0.50    5.83    --  100.26  61.00-120.00   72
 67  ω    116.00 162.00   0.50    5.83    --  100.26  77.00  90.00   92
 68  ω    142.00 169.00   0.50    5.83    --  100.26  61.00   0.00   54
 69  ω     42.00 101.00   0.50    5.83    --  100.26 -94.00-180.00  118
 70  ω    117.00 162.00   0.50    5.83    --  100.26  77.00 -30.00   90
 71  ω     78.00 104.00   0.50    5.83    --  100.26  77.00 -30.00   52
 72  ω     79.00 106.00   0.50    5.83    --  100.26  77.00   0.00   54
 73  ω     78.00 104.00   0.50    5.83    --  100.26  77.00  90.00   52
 74  ω    135.00 178.00   0.50    5.83    --  111.16  61.00  60.00   86
 75  ω    128.00 175.00   0.50    5.83    --  111.16  61.00-180.00   94
 76  ω    107.00 174.00   0.50    5.83    --  111.16  77.00 120.00  134
 77  ω     50.00 105.00   0.50    5.83    --  111.16 -94.00 -60.00  110
 78  ω     56.00 105.00   0.50    5.83    --  111.16 -94.00  30.00   98
 79  ω     43.00 119.00   0.50    5.83    --  111.16 -61.00 150.00  152
 80  ω     46.00 113.00   0.50    5.83    --  111.16 -30.00  60.00  134
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type   
 'SuperNova, Dual, Cu at home/near, HyPix-Arc 100'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0160449000
_diffrn_orient_matrix_UB_12        0.0548236000
_diffrn_orient_matrix_UB_13        0.0932858000
_diffrn_orient_matrix_UB_21        -0.1384569000
_diffrn_orient_matrix_UB_22        0.0952882000
_diffrn_orient_matrix_UB_23        -0.0230544000
_diffrn_orient_matrix_UB_31        -0.1404819000
_diffrn_orient_matrix_UB_32        -0.0876827000
_diffrn_orient_matrix_UB_33        0.0334076000
_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           0.724
_reflns_Friedel_fraction_full      1.000
_reflns_Friedel_fraction_max       0.988
_reflns_number_gt                  2505
_reflns_number_total               2705
_reflns_odcompleteness_completeness  99.93
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       66.49
_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 1.171.42.60a (Rigaku OD, 2022)'
_computing_data_collection         'CrysAlisPro 1.171.42.60a (Rigaku OD, 2022)'
_computing_data_reduction          'CrysAlisPro 1.171.42.60a (Rigaku OD, 2022)'
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution      'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max           0.785
_refine_diff_density_min           -0.220
_refine_diff_density_rms           0.070
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack     0.35(11)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.138
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       140
_refine_ls_number_reflns           2705
_refine_ls_number_restraints       9
_refine_ls_R_factor_all            0.0696
_refine_ls_R_factor_gt             0.0646
_refine_ls_restrained_S_all        1.137
_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)+(0.1046P)²+0.4652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1731
_refine_ls_wR_factor_ref           0.1768
_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.65(11)
 0.35(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All Al(H,H,H) groups, {H7A,H7B,H7C} of C7, {H5A,H5B,H5C} of C5, {H4A,H4B,
  H4C} of C4
 At 2.5 times of:
  {H8A,H8B,H8C} of C8
3. Restrained distances
 Al2-HA = Al2-HB = Al2-HC
 1.5 with sigma of 0.05
 Al2-HA \\sim Al2-HB \\sim Al2-HC
 with sigma of 0.02
 HA-HB \\sim HB-HC \\sim HA-HC
 with sigma of 0.02
4.a Ternary CH refined with riding coordinates:
 C3(H3), C6(H6)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2)
4.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens     mixed
_atom_sites_solution_primary       iterative
_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 0.53504(17) 0.62379(13) 0.38265(9) 0.0427(4) Uani 1 1 d . . . . .
 O1 O 0.6677(4) 0.5887(3) 0.4755(2) 0.0468(8) Uani 1 1 d . . . . .
 N1 N 0.3600(5) 0.4989(4) 0.3928(3) 0.0457(9) Uani 1 1 d . . . . .
 C1 C 0.6299(6) 0.4973(5) 0.5347(3) 0.0495(11) Uani 1 1 d . . . . .
 C2 C 0.5265(7) 0.4051(4) 0.5146(4) 0.0501(11) Uani 1 1 d . . . . .
 H2 H 0.5017 0.3483 0.5602 0.060 Uiso 1 1 calc R U . . .
 C3 C 0.4452(7) 0.3828(5) 0.4261(3) 0.0536(12) Uani 1 1 d . . . . .
 H3 H 0.3529 0.3203 0.4345 0.064 Uiso 1 1 calc R U . . .
 C6 C 0.2708(7) 0.4778(6) 0.3051(3) 0.0568(14) Uani 1 1 d . . . . .
 H6 H 0.3592 0.4452 0.2634 0.068 Uiso 1 1 calc R U . . .
 C4 C 0.7132(7) 0.5138(6) 0.6221(4) 0.0609(14) Uani 1 1 d . . . . .
 H4A H 0.8382 0.5097 0.6152 0.091 Uiso 1 1 calc R U . . .
 H4B H 0.6751 0.4490 0.6622 0.091 Uiso 1 1 calc R U . . .
 H4C H 0.6811 0.5934 0.6465 0.091 Uiso 1 1 calc R U . . .
 C8 C 0.2037(9) 0.5950(6) 0.2657(4) 0.0665(16) Uani 1 1 d . . . . .
 H8A H 0.1122 0.6277 0.3033 0.166 Uiso 1 1 calc R U . . .
 H8B H 0.1581 0.5788 0.2065 0.166 Uiso 1 1 calc R U . . .
 H8C H 0.2974 0.6545 0.2617 0.166 Uiso 1 1 calc R U . . .
 C7 C 0.1293(10) 0.3841(8) 0.3102(5) 0.084(2) Uani 1 1 d . . . . .
 H7A H 0.1771 0.3059 0.3296 0.126 Uiso 1 1 calc R U . . .
 H7B H 0.0768 0.3743 0.2518 0.126 Uiso 1 1 calc R U . . .
 H7C H 0.0420 0.4113 0.3525 0.126 Uiso 1 1 calc R U . . .
 C5 C 0.5746(10) 0.3307(7) 0.3614(5) 0.079(2) Uani 1 1 d . . . . .
 H5A H 0.5144 0.2995 0.3093 0.118 Uiso 1 1 calc R U . . .
 H5B H 0.6381 0.2640 0.3897 0.118 Uiso 1 1 calc R U . . .
 H5C H 0.6551 0.3948 0.3435 0.118 Uiso 1 1 calc R U . . .
 Li1 Li 0.8635(12) 0.6918(9) 0.4919(7) 0.059(2) Uani 1 1 d . . . . .
 H H 0.635(8) 0.629(6) 0.296(4) 0.066(17) Uiso 1 1 d . . . . .
 Al2 Al 0.2096(2) 0.55252(14) 0.48980(10) 0.0496(4) Uani 1 1 d D . . . .
 HA H 0.138(7) 0.453(4) 0.542(3) 0.074 Uiso 1 1 d D U . . .
 HB H 0.080(5) 0.618(4) 0.439(3) 0.074 Uiso 1 1 d D U . . .
 HC H 0.313(7) 0.636(4) 0.543(3) 0.074 Uiso 1 1 d D U . . .
 HD H 0.446(8) 0.753(5) 0.403(4) 0.068(18) 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 O1 1.786(4) . ?
 Al1 N1 1.937(4) . ?
 Al1 Li1 3.077(10) 4_466 ?
 Al1 H 1.53(6) . ?
 Al1 HD 1.61(6) . ?
 O1 C1 1.376(6) . ?
 O1 Li1 1.914(9) . ?
 N1 C3 1.521(7) . ?
 N1 C6 1.515(6) . ?
 N1 Al2 1.969(4) . ?
 C1 C2 1.327(7) . ?
 C1 C4 1.485(7) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.502(7) . ?
 C3 H3 1.0000 . ?
 C3 C5 1.517(9) . ?
 C6 H6 1.0000 . ?
 C6 C8 1.509(9) . ?
 C6 C7 1.507(9) . ?
 C4 H4A 0.9800 . ?
 C4 H4B 0.9800 . ?
 C4 H4C 0.9800 . ?
 C8 H8A 0.9800 . ?
 C8 H8B 0.9800 . ?
 C8 H8C 0.9800 . ?
 C7 H7A 0.9800 . ?
 C7 H7B 0.9800 . ?
 C7 H7C 0.9800 . ?
 C5 H5A 0.9800 . ?
 C5 H5B 0.9800 . ?
 C5 H5C 0.9800 . ?
 Li1 Al1 3.077(10) 4_566 ?
 Li1 Al2 3.096(10) 1_655 ?
 Li1 Al2 3.059(10) 4_566 ?
 Al2 Li1 3.059(10) 4_466 ?
 Al2 Li1 3.097(10) 1_455 ?
 Al2 HA 1.45(3) . ?
 Al2 HB 1.46(3) . ?
 Al2 HC 1.46(3) . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 O1 Al1 N1 101.10(17) . . ?
 O1 Al1 Li1 84.7(2) . 4_466 ?
 O1 Al1 H 113(2) . . ?
 O1 Al1 HD 107(2) . . ?
 N1 Al1 Li1 96.3(2) . 4_466 ?
 N1 Al1 H 117(2) . . ?
 N1 Al1 HD 108(2) . . ?
 Li1 Al1 H 137(2) 4_466 . ?
 Li1 Al1 HD 28(2) 4_466 . ?
 H Al1 HD 111(3) . . ?
 Al1 O1 Li1 115.9(4) . . ?
 C1 O1 Al1 123.1(3) . . ?
 C1 O1 Li1 121.0(4) . . ?
 Al1 N1 Al2 105.46(19) . . ?
 C3 N1 Al1 108.1(3) . . ?
 C3 N1 Al2 105.1(3) . . ?
 C6 N1 Al1 111.1(3) . . ?
 C6 N1 C3 111.3(4) . . ?
 C6 N1 Al2 115.2(3) . . ?
 O1 C1 C4 113.5(5) . . ?
 C2 C1 O1 122.3(5) . . ?
 C2 C1 C4 124.2(5) . . ?
 C1 C2 H2 117.1 . . ?
 C1 C2 C3 125.8(5) . . ?
 C3 C2 H2 117.1 . . ?
 N1 C3 H3 107.5 . . ?
 C2 C3 N1 110.1(4) . . ?
 C2 C3 H3 107.5 . . ?
 C2 C3 C5 110.9(5) . . ?
 C5 C3 N1 113.0(5) . . ?
 C5 C3 H3 107.5 . . ?
 N1 C6 H6 107.0 . . ?
 C8 C6 N1 112.0(5) . . ?
 C8 C6 H6 107.0 . . ?
 C7 C6 N1 113.2(5) . . ?
 C7 C6 H6 107.0 . . ?
 C7 C6 C8 110.3(5) . . ?
 C1 C4 H4A 109.5 . . ?
 C1 C4 H4B 109.5 . . ?
 C1 C4 H4C 109.5 . . ?
 H4A C4 H4B 109.5 . . ?
 H4A C4 H4C 109.5 . . ?
 H4B C4 H4C 109.5 . . ?
 C6 C8 H8A 109.5 . . ?
 C6 C8 H8B 109.5 . . ?
 C6 C8 H8C 109.5 . . ?
 H8A C8 H8B 109.5 . . ?
 H8A C8 H8C 109.5 . . ?
 H8B C8 H8C 109.5 . . ?
 C6 C7 H7A 109.5 . . ?
 C6 C7 H7B 109.5 . . ?
 C6 C7 H7C 109.5 . . ?
 H7A C7 H7B 109.5 . . ?
 H7A C7 H7C 109.5 . . ?
 H7B C7 H7C 109.5 . . ?
 C3 C5 H5A 109.5 . . ?
 C3 C5 H5B 109.5 . . ?
 C3 C5 H5C 109.5 . . ?
 H5A C5 H5B 109.5 . . ?
 H5A C5 H5C 109.5 . . ?
 H5B C5 H5C 109.5 . . ?
 Al1 Li1 Al2 87.3(2) 4_566 1_655 ?
 O1 Li1 Al1 144.5(5) . 4_566 ?
 O1 Li1 Al2 113.6(4) . 1_655 ?
 O1 Li1 Al2 103.9(4) . 4_566 ?
 Al2 Li1 Al1 60.87(19) 4_566 4_566 ?
 Al2 Li1 Al2 142.5(3) 4_566 1_655 ?
 N1 Al2 Li1 132.3(2) . 1_455 ?
 N1 Al2 Li1 96.2(2) . 4_466 ?
 N1 Al2 HA 114(3) . . ?
 N1 Al2 HB 100(2) . . ?
 N1 Al2 HC 106(3) . . ?
 Li1 Al2 Li1 83.60(13) 4_466 1_455 ?
 Li1 Al2 HA 142(2) 4_466 . ?
 Li1 Al2 HA 92(2) 1_455 . ?
 Li1 Al2 HB 33(2) 1_455 . ?
 Li1 Al2 HB 82.6(19) 4_466 . ?
 Li1 Al2 HC 99(2) 1_455 . ?
 Li1 Al2 HC 33.0(17) 4_466 . ?
 HA Al2 HB 112.9(19) . . ?
 HA Al2 HC 112.1(19) . . ?
 HB Al2 HC 111.5(18) . . ?

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
 Al1 O1 C1 C2 21.5(7) . . . . ?
 Al1 O1 C1 C4 -157.5(4) . . . . ?
 Al1 N1 C3 C2 59.9(5) . . . . ?
 Al1 N1 C3 C5 -64.7(5) . . . . ?
 Al1 N1 C6 C8 -52.7(5) . . . . ?
 Al1 N1 C6 C7 -178.1(5) . . . . ?
 O1 C1 C2 C3 3.5(8) . . . . ?
 N1 Al1 O1 C1 -3.1(4) . . . . ?
 N1 Al1 O1 Li1 179.9(4) . . . . ?
 C1 C2 C3 N1 -49.3(7) . . . . ?
 C1 C2 C3 C5 76.5(7) . . . . ?
 C3 N1 C6 C8 -173.2(5) . . . . ?
 C3 N1 C6 C7 61.3(6) . . . . ?
 C6 N1 C3 C2 -177.8(4) . . . . ?
 C6 N1 C3 C5 57.6(6) . . . . ?
 C4 C1 C2 C3 -177.6(5) . . . . ?
 Li1 Al1 O1 C1 92.3(4) 4_466 . . . ?
 Li1 Al1 O1 Li1 -84.8(3) 4_466 . . . ?
 Li1 O1 C1 C2 -161.6(5) . . . . ?
 Li1 O1 C1 C4 19.4(7) . . . . ?
 Al2 N1 C3 C2 -52.4(5) . . . . ?
 Al2 N1 C3 C5 -177.0(4) . . . . ?
 Al2 N1 C6 C8 67.2(5) . . . . ?
 Al2 N1 C6 C7 -58.2(6) . . . . ?

_olex2_exptl_crystal_mounting_method  'nylon loop'
_olex2_submission_original_sample_id  xstr1591
_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  1.924
_oxdiff_exptl_absorpt_empirical_full_min  0.641
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
 1 0.65(11)
 2 0.35(11)

