data_xstr1688_auto
_audit_creation_date               2024-11-22
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number       '2014/7'
loop_
  _audit_author_name
  _audit_author_email
  _audit_author_address
 'Knapp, C.E.' ? ?

_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

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          xstr1688_auto
_chemical_formula_moiety           'C16 H36 Al2 Li N O5'
_chemical_formula_sum              'C16 H36 Al2 Li N O5'
_chemical_formula_weight           383.36
_chemical_absolute_configuration   ?
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C16 H35 Al2 Li N O5'
_chemical_oxdiff_usercomment       EF122
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                     8.15700(10)
_cell_length_b                     13.15340(10)
_cell_length_c                     20.5029(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       2199.80(4)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      27636
_cell_measurement_temperature      151
_cell_measurement_theta_max        77.7670
_cell_measurement_theta_min        4.3130
_shelx_estimated_absorpt_T_max     0.934
_shelx_estimated_absorpt_T_min     0.874
_exptl_absorpt_coefficient_mu      1.382
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.84619
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.119a (Rigaku Oxford Diffraction, 2024)
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      1.158
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               832
_exptl_crystal_preparation        
 'reaction of 12-crown-4 and Li[AlH2(iPr-Hacnac)AlH3]n'
_exptl_crystal_recrystallization_method  'from a concentrated C6D6 solution'
_exptl_crystal_size_max            0.1
_exptl_crystal_size_mid            0.06
_exptl_crystal_size_min            0.05
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0758
_diffrn_reflns_av_unetI/netI       0.0296
_diffrn_reflns_Laue_measured_fraction_full  1.000
_diffrn_reflns_Laue_measured_fraction_max  0.983
_diffrn_reflns_limit_h_max         8
_diffrn_reflns_limit_h_min         -10
_diffrn_reflns_limit_k_max         16
_diffrn_reflns_limit_k_min         -16
_diffrn_reflns_limit_l_max         25
_diffrn_reflns_limit_l_min         -25
_diffrn_reflns_number              59078
_diffrn_reflns_point_group_measured_fraction_full  1.000
_diffrn_reflns_point_group_measured_fraction_max  0.977
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           78.841
_diffrn_reflns_theta_min           3.993
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        151
_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  0.983
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     48.00  73.00   0.50    0.80    --   50.62-138.00  86.00   50
  2  ω     58.00  85.00   0.50    0.80    --   50.62-132.00 -98.00   54
  3  ω     55.00  80.00   0.50    0.80    --  102.76-132.00 -98.00   50
  4  ω    115.00 141.00   0.50    0.80    --  102.76 138.00 147.00   52
  5  ω    112.00 137.00   0.50    0.80    --  102.76 132.00 -28.00   50
  6  ω     88.00 116.00   0.50    0.80    --  102.76-138.00  86.00   56
  7  ω    -43.00 -17.00   0.50    0.80    --    6.00 130.00 -75.52   52
  8  ω    -33.00  -8.00   0.50    0.80    --   10.00 118.00  22.79   50
  9  ω    -26.00   0.00   0.50    0.80    --   10.00 110.00 171.10   52
 10  ω     -9.00  17.00   0.50    0.80    --   18.00  96.00 -85.05   52
 11  ω    -11.00  14.00   0.50    0.80    --   22.00 102.00 106.07   50
 12  ω      4.00  37.00   0.50    0.80    --   34.00  94.00 -60.76   66
 13  ω      5.00  34.00   0.50    0.80    --   34.00  93.00 114.55   58
 14  ω     10.00  35.00   0.50    0.80    --   38.00  92.00  31.76   50
 15  ω      8.00  33.00   0.50    0.80    --   38.00  94.00  82.44   50
 16  ω     28.00  53.00   0.50    0.80    --   50.00  81.00-106.79   50
 17  ω    -11.00  61.00   0.50    0.80    --   50.62 -57.00 -30.00  144
 18  ω     31.00  97.00   0.50    0.80    --   50.62-125.00 150.00  132
 19  ω     33.00  59.00   0.50    0.80    --   50.62  77.00  30.00   52
 20  ω     52.00  90.00   0.50    0.80    --   50.62-125.00-150.00   76
 21  ω     31.00  56.00   0.50    0.80    --   54.00  83.00-179.68   50
 22  ω     40.00  89.00   0.50    0.80    --   54.00  70.00 100.50   98
 23  ω     62.00  88.00   0.50    0.80    --   54.00  83.00  46.22   52
 24  ω     32.00  57.00   0.50    0.80    --   54.00  82.00 -43.45   50
 25  ω     34.00  84.00   0.50    0.80    --   54.00  78.00 -69.50  100
 26  ω     31.00  61.00   0.50    0.80    --   54.00  83.00  46.22   60
 27  ω     36.00  63.00   0.50    0.80    --   58.00  82.00 110.64   54
 28  ω     35.00  64.00   0.50    0.80    --   58.00  83.00 -27.64   58
 29  ω     39.00  65.00   0.50    0.80    --   62.00  83.00 123.29   52
 30  ω     86.00 120.00   0.50    0.80    --   62.00  82.00-128.98   68
 31  ω     40.00  68.00   0.50    0.80    --   62.00  82.00-128.98   56
 32  ω     44.00  70.00   0.50    0.80    --   66.00  83.00-110.35   52
 33  ω     95.00 126.00   0.50    0.80    --   66.00  82.00-165.30   62
 34  ω     93.00 121.00   0.50    0.80    --   66.00  82.00  87.47   56
 35  ω     95.00 121.00   0.50    0.80    --   66.00  75.00 -30.55   52
 36  ω     48.00  94.00   0.50    0.80    --   66.00  75.00 -30.55   92
 37  ω     44.00  80.00   0.50    0.80    --   66.00  82.00-165.30   72
 38  ω     44.00  69.00   0.50    0.80    --   66.00  82.00  87.47   50
 39  ω     49.00  80.00   0.50    0.80    --   66.00  75.00 148.41   62
 40  ω    101.00 127.00   0.50    0.80    --   70.00  83.00 172.80   52
 41  ω     50.00  84.00   0.50    0.80    --   70.00  83.00 172.80   68
 42  ω     48.00  74.00   0.50    0.80    --   70.00  83.00   9.49   52
 43  ω     52.00  77.00   0.50    0.80    --   70.00  74.00 132.13   50
 44  ω     98.00 124.00   0.50    0.80    --   70.00  82.00  29.32   52
 45  ω     51.00 133.00   0.50    0.80    --   70.00  76.00 -11.52  164
 46  ω     49.00  76.00   0.50    0.80    --   70.00  82.00  29.32   54
 47  ω     48.00  73.00   0.50    0.80    --   70.00  82.00 -86.71   50
 48  ω     95.00 124.00   0.50    0.80    --   70.00  82.00 158.62   58
 49  ω     48.00  73.00   0.50    0.80    --   70.00  82.00 158.62   50
 50  ω     98.00 134.00   0.50    0.80    --   70.00  74.00 132.13   72
 51  ω     56.00  86.00   0.50    0.80    --   74.00  75.00 103.40   60
 52  ω     54.00 133.00   0.50    0.80    --   74.00  83.00  43.73  158
 53  ω     51.00  79.00   0.50    0.80    --   74.00  83.00 -78.41   56
 54  ω    112.00 137.00   0.50    0.80    --   74.00  75.00 103.40   50
 55  ω     83.00 131.00   0.50    0.80    --   74.00  83.00 -78.41   96
 56  ω     63.00 107.00   0.50    0.80    --  102.76 -99.00-120.00   88
 57  ω     95.00 124.00   0.50    0.80    --  102.76  57.00-120.00   58
 58  ω     83.00 164.00   0.50    0.80    --  102.76  77.00 -30.00  162
 59  ω    151.00 176.00   0.50    0.80    --  102.76  38.00-150.00   50
 60  ω     96.00 130.00   0.50    0.80    --  102.76  38.00-150.00   68
 61  ω     83.00 161.00   0.50    0.80    --  102.76  77.00-120.00  156
 62  ω    126.00 164.00   0.50    0.80    --  102.76  77.00-180.00   76
 63  ω     83.00 108.00   0.50    0.80    --  102.76  77.00-180.00   50
 64  ω     83.00 165.00   0.50    0.80    --  102.76  77.00 150.00  164
 65  ω     83.00 165.00   0.50    0.80    --  102.76  77.00  30.00  164
 66  ω     83.00 149.00   0.50    0.80    --  102.76  77.00 -60.00  132
 67  ω     99.00 137.00   0.50    0.80    --  102.76  57.00   0.00   76
 68  ω     38.00  97.00   0.50    0.80    --  102.76 -57.00 -30.00  118
 69  ω    136.00 161.00   0.50    0.80    --  102.76 125.00  90.00   50
 70  ω    136.00 161.00   0.50    0.80    --  102.76  77.00-150.00   50
 71  ω     83.00 112.00   0.50    0.80    --  102.76  77.00-150.00   58
 72  ω    121.00 147.00   0.50    0.80    --  102.76  77.00   0.00   52
 73  ω     83.00 161.00   0.50    0.80    --  102.76  77.00 120.00  156
 74  ω    120.00 162.00   0.50    0.80    --  102.76 125.00  30.00   84
 75  ω     86.00 112.00   0.50    0.80    --  102.76  77.00   0.00   52
 76  ω     83.00 164.00   0.50    0.80    --  102.76  77.00  60.00  162
 77  ω    123.00 148.00   0.50    0.80    --  102.76  57.00 -60.00   50
 78  ω     94.00 120.00   0.50    0.80    --  102.76  57.00 -60.00   52
 79  ω     50.00 113.00   0.50    0.80    --  102.76-125.00-120.00  126
 80  ω     83.00 164.00   0.50    0.80    --  102.76  77.00  90.00  162
 81  ω     93.00 119.00   0.50    0.80    --  102.76  57.00-150.00   52
 82  ω     45.00 120.00   0.50    0.80    --  102.76 -77.00  60.00  150
 83  ω     83.00 162.00   0.50    0.80    --  102.76  77.00 -90.00  158
 84  ω     71.00 111.00   0.50    0.80    --  107.92-124.00 -29.09   80
 85  ω     34.00 114.00   0.50    0.80    --  107.92 -33.00  21.92  160
 86  ω     38.00 120.00   0.50    0.80    --  107.92 -53.00 113.36  164
 87  ω     64.00 120.00   0.50    0.80    --  107.92 -69.00 176.27  112
 88  ω     42.00 119.00   0.50    0.80    --  107.92 -52.00-120.06  154
 89  ω     41.00  74.00   0.50    0.80    --  107.92 -49.00  -6.08   66
 90  ω     76.00 107.00   0.50    0.80    --  107.92 -92.00 -32.77   62
 91  ω     82.00 107.00   0.50    0.80    --  107.92-103.00 117.94   50
 92  ω     47.00  77.00   0.50    0.80    --  107.92-103.00 117.94   60
;
_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        0.0231099000
_diffrn_orient_matrix_UB_12        0.1034592000
_diffrn_orient_matrix_UB_13        0.0339966000
_diffrn_orient_matrix_UB_21        0.0166307000
_diffrn_orient_matrix_UB_22        0.0520751000
_diffrn_orient_matrix_UB_23        -0.0669906000
_diffrn_orient_matrix_UB_31        -0.1866653000
_diffrn_orient_matrix_UB_32        0.0174971000
_diffrn_orient_matrix_UB_33        -0.0017421000
_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           0.744
_reflns_Friedel_fraction_full      1.000
_reflns_Friedel_fraction_max       0.969
_reflns_number_gt                  4266
_reflns_number_total               4652
_reflns_odcompleteness_completeness  99.96
_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 1.171.43.119a (Rigaku OD, 2024)'
_computing_data_collection         'CrysAlisPro 1.171.43.119a (Rigaku OD, 2024)'
_computing_data_reduction          'CrysAlisPro 1.171.43.119a (Rigaku OD, 2024)'
_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           0.596
_refine_diff_density_min           -0.305
_refine_diff_density_rms           0.050
_refine_ls_abs_structure_details
;
 Flack x determined using 1712 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.430(16)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.018
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       250
_refine_ls_number_reflns           4652
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0448
_refine_ls_R_factor_gt             0.0407
_refine_ls_restrained_S_all        1.018
_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)+(0.0577P)²+0.9840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1033
_refine_ls_wR_factor_ref           0.1061
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C9(H9A,H9B), C10(H10A,H10B), C13(H13A,H13B),
 C11(H11A,H11B), C12(H12A,H12B), C14(H14A,H14B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2)
2.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C)
;
_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 0.57754(10) 0.51523(6) 0.59152(4) 0.02288(19) Uani 1 1 d . . . . .
 Al2 Al 0.61339(12) 0.58887(7) 0.73919(4) 0.0279(2) Uani 1 1 d . . . . .
 O1 O 0.3651(3) 0.54659(15) 0.58073(9) 0.0252(4) Uani 1 1 d . . . . .
 O2 O 0.2592(3) 0.36758(17) 0.47584(11) 0.0332(5) Uani 1 1 d . . . . .
 O3 O 0.0048(3) 0.49786(19) 0.49209(11) 0.0380(5) Uani 1 1 d . . . . .
 O5 O 0.4383(3) 0.51712(17) 0.42015(10) 0.0354(5) Uani 1 1 d . . . . .
 O4 O 0.1873(3) 0.64800(18) 0.44432(12) 0.0381(6) Uani 1 1 d . . . . .
 N1 N 0.5818(3) 0.46814(17) 0.68180(10) 0.0206(4) Uani 1 1 d . . . . .
 C1 C 0.2672(4) 0.5629(2) 0.63419(14) 0.0243(6) Uani 1 1 d . . . . .
 C2 C 0.2874(3) 0.5101(2) 0.68911(14) 0.0264(6) Uani 1 1 d . . . . .
 H2 H 0.2185 0.5260 0.7250 0.032 Uiso 1 1 calc R . . . .
 C3 C 0.4121(4) 0.4269(2) 0.69794(13) 0.0246(6) Uani 1 1 d . . . . .
 H3 H 0.4122 0.4078 0.7452 0.030 Uiso 1 1 calc R . . . .
 C6 C 0.7105(4) 0.3870(2) 0.68905(15) 0.0266(6) Uani 1 1 d . . . . .
 H6 H 0.6772 0.3284 0.6609 0.032 Uiso 1 1 calc R . . . .
 C4 C 0.1419(4) 0.6438(2) 0.62486(15) 0.0313(7) Uani 1 1 d . . . . .
 H4A H 0.1960 0.7070 0.6116 0.047 Uiso 1 1 calc GR . . . .
 H4B H 0.0829 0.6548 0.6659 0.047 Uiso 1 1 calc GR . . . .
 H4C H 0.0643 0.6228 0.5909 0.047 Uiso 1 1 calc GR . . . .
 C5 C 0.3638(4) 0.3319(2) 0.65900(16) 0.0319(7) Uani 1 1 d . . . . .
 H5A H 0.3652 0.3476 0.6123 0.048 Uiso 1 1 calc GR . . . .
 H5B H 0.2535 0.3102 0.6718 0.048 Uiso 1 1 calc GR . . . .
 H5C H 0.4420 0.2771 0.6681 0.048 Uiso 1 1 calc GR . . . .
 C15 C 0.4675(4) 0.4103(3) 0.40412(18) 0.0414(8) Uani 1 1 d . . . . .
 H15A H 0.5533 0.3826 0.4333 0.050 Uiso 1 1 calc R . . . .
 H15B H 0.5073 0.4049 0.3586 0.050 Uiso 1 1 calc R . . . .
 C16 C 0.3147(5) 0.3500(3) 0.41159(17) 0.0393(8) Uani 1 1 d . . . . .
 H16A H 0.2313 0.3722 0.3796 0.047 Uiso 1 1 calc R . . . .
 H16B H 0.3371 0.2768 0.4048 0.047 Uiso 1 1 calc R . . . .
 C9 C 0.0937(5) 0.3310(3) 0.48914(18) 0.0435(9) Uani 1 1 d . . . . .
 H9A H 0.0792 0.3229 0.5368 0.052 Uiso 1 1 calc R . . . .
 H9B H 0.0785 0.2636 0.4686 0.052 Uiso 1 1 calc R . . . .
 C10 C -0.0316(5) 0.4020(3) 0.46393(17) 0.0409(8) Uani 1 1 d . . . . .
 H10A H -0.0263 0.4059 0.4158 0.049 Uiso 1 1 calc R . . . .
 H10B H -0.1428 0.3794 0.4767 0.049 Uiso 1 1 calc R . . . .
 C8 C 0.8754(4) 0.4248(3) 0.66432(16) 0.0336(7) Uani 1 1 d . . . . .
 H8A H 0.8649 0.4458 0.6186 0.050 Uiso 1 1 calc GR . . . .
 H8B H 0.9565 0.3701 0.6677 0.050 Uiso 1 1 calc GR . . . .
 H8C H 0.9110 0.4829 0.6907 0.050 Uiso 1 1 calc GR . . . .
 C13 C 0.3121(5) 0.6705(3) 0.39612(19) 0.0462(9) Uani 1 1 d . . . . .
 H13A H 0.4024 0.7089 0.4169 0.055 Uiso 1 1 calc R . . . .
 H13B H 0.2645 0.7136 0.3613 0.055 Uiso 1 1 calc R . . . .
 C7 C 0.7262(4) 0.3476(3) 0.75842(18) 0.0381(8) Uani 1 1 d . . . . .
 H7A H 0.7516 0.4043 0.7878 0.057 Uiso 1 1 calc GR . . . .
 H7B H 0.8145 0.2972 0.7605 0.057 Uiso 1 1 calc GR . . . .
 H7C H 0.6228 0.3160 0.7718 0.057 Uiso 1 1 calc GR . . . .
 C11 C -0.0753(5) 0.5842(3) 0.4613(2) 0.0517(10) Uani 1 1 d . . . . .
 H11A H -0.1783 0.5614 0.4404 0.062 Uiso 1 1 calc R . . . .
 H11B H -0.1035 0.6353 0.4949 0.062 Uiso 1 1 calc R . . . .
 C12 C 0.0304(5) 0.6299(3) 0.4129(2) 0.0514(10) Uani 1 1 d . . . . .
 H12A H -0.0172 0.6947 0.3972 0.062 Uiso 1 1 calc R . . . .
 H12B H 0.0440 0.5837 0.3752 0.062 Uiso 1 1 calc R . . . .
 C14 C 0.3777(6) 0.5756(3) 0.36703(19) 0.0520(10) Uani 1 1 d . . . . .
 H14A H 0.2902 0.5382 0.3437 0.062 Uiso 1 1 calc R . . . .
 H14B H 0.4669 0.5912 0.3358 0.062 Uiso 1 1 calc R . . . .
 Li1 Li 0.2629(6) 0.5240(4) 0.4967(2) 0.0270(10) Uani 1 1 d . . . . .
 H H 0.694(4) 0.607(3) 0.5810(17) 0.031(9) Uiso 1 1 d . . . . .
 HA H 0.610(5) 0.429(3) 0.5476(16) 0.033(9) Uiso 1 1 d . . . . .
 HB H 0.797(5) 0.596(3) 0.7583(19) 0.042(10) Uiso 1 1 d . . . . .
 HC H 0.560(5) 0.681(3) 0.6979(19) 0.046(11) Uiso 1 1 d . . . . .
 HD H 0.510(5) 0.569(3) 0.8025(18) 0.037(10) 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 1.795(2) . ?
 Al1 N1 1.952(2) . ?
 Al1 H 1.55(3) . ?
 Al1 HA 1.47(3) . ?
 Al2 N1 1.993(2) . ?
 Al2 HB 1.55(4) . ?
 Al2 HC 1.54(4) . ?
 Al2 HD 1.57(4) . ?
 O1 C1 1.373(3) . ?
 O1 Li1 1.937(5) . ?
 O2 C16 1.412(4) . ?
 O2 C9 1.459(4) . ?
 O2 Li1 2.102(5) . ?
 O3 C10 1.418(4) . ?
 O3 C11 1.454(5) . ?
 O3 Li1 2.135(6) . ?
 O5 C15 1.462(4) . ?
 O5 C14 1.422(4) . ?
 O5 Li1 2.126(6) . ?
 O4 C13 1.449(4) . ?
 O4 C12 1.453(5) . ?
 O4 Li1 2.048(5) . ?
 N1 C3 1.523(4) . ?
 N1 C6 1.504(3) . ?
 C1 C2 1.333(4) . ?
 C1 C4 1.488(4) . ?
 C2 H2 0.9500 . ?
 C2 C3 1.504(4) . ?
 C3 H3 1.0000 . ?
 C3 C5 1.535(4) . ?
 C6 H6 1.0000 . ?
 C6 C8 1.521(4) . ?
 C6 C7 1.519(4) . ?
 C4 H4A 0.9800 . ?
 C4 H4B 0.9800 . ?
 C4 H4C 0.9800 . ?
 C5 H5A 0.9800 . ?
 C5 H5B 0.9800 . ?
 C5 H5C 0.9800 . ?
 C15 H15A 0.9900 . ?
 C15 H15B 0.9900 . ?
 C15 C16 1.485(5) . ?
 C16 H16A 0.9900 . ?
 C16 H16B 0.9900 . ?
 C9 H9A 0.9900 . ?
 C9 H9B 0.9900 . ?
 C9 C10 1.478(6) . ?
 C10 H10A 0.9900 . ?
 C10 H10B 0.9900 . ?
 C8 H8A 0.9800 . ?
 C8 H8B 0.9800 . ?
 C8 H8C 0.9800 . ?
 C13 H13A 0.9900 . ?
 C13 H13B 0.9900 . ?
 C13 C14 1.484(6) . ?
 C7 H7A 0.9800 . ?
 C7 H7B 0.9800 . ?
 C7 H7C 0.9800 . ?
 C11 H11A 0.9900 . ?
 C11 H11B 0.9900 . ?
 C11 C12 1.445(6) . ?
 C12 H12A 0.9900 . ?
 C12 H12B 0.9900 . ?
 C14 H14A 0.9900 . ?
 C14 H14B 0.9900 . ?

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 101.93(10) . . ?
 O1 Al1 H 113.4(13) . . ?
 O1 Al1 HA 105.9(15) . . ?
 N1 Al1 H 111.5(13) . . ?
 N1 Al1 HA 109.6(14) . . ?
 H Al1 HA 113.8(19) . . ?
 N1 Al2 HB 108.8(14) . . ?
 N1 Al2 HC 105.4(15) . . ?
 N1 Al2 HD 106.7(14) . . ?
 HB Al2 HC 111(2) . . ?
 HB Al2 HD 109(2) . . ?
 HC Al2 HD 116(2) . . ?
 Al1 O1 Li1 119.33(18) . . ?
 C1 O1 Al1 119.94(17) . . ?
 C1 O1 Li1 118.9(2) . . ?
 C16 O2 C9 114.6(3) . . ?
 C16 O2 Li1 110.2(2) . . ?
 C9 O2 Li1 107.3(2) . . ?
 C10 O3 C11 115.1(3) . . ?
 C10 O3 Li1 111.6(2) . . ?
 C11 O3 Li1 109.6(3) . . ?
 C15 O5 Li1 108.5(2) . . ?
 C14 O5 C15 113.8(3) . . ?
 C14 O5 Li1 108.0(2) . . ?
 C13 O4 C12 110.5(3) . . ?
 C13 O4 Li1 108.0(2) . . ?
 C12 O4 Li1 111.6(3) . . ?
 Al1 N1 Al2 108.01(11) . . ?
 C3 N1 Al1 107.64(16) . . ?
 C3 N1 Al2 105.85(16) . . ?
 C6 N1 Al1 109.33(17) . . ?
 C6 N1 Al2 114.61(17) . . ?
 C6 N1 C3 111.1(2) . . ?
 O1 C1 C4 114.1(3) . . ?
 C2 C1 O1 121.4(3) . . ?
 C2 C1 C4 124.5(3) . . ?
 C1 C2 H2 117.8 . . ?
 C1 C2 C3 124.3(3) . . ?
 C3 C2 H2 117.8 . . ?
 N1 C3 H3 107.4 . . ?
 N1 C3 C5 114.2(2) . . ?
 C2 C3 N1 109.2(2) . . ?
 C2 C3 H3 107.4 . . ?
 C2 C3 C5 110.9(3) . . ?
 C5 C3 H3 107.4 . . ?
 N1 C6 H6 107.5 . . ?
 N1 C6 C8 110.6(2) . . ?
 N1 C6 C7 113.2(2) . . ?
 C8 C6 H6 107.5 . . ?
 C7 C6 H6 107.5 . . ?
 C7 C6 C8 110.4(3) . . ?
 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 . . ?
 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 . . ?
 O5 C15 H15A 109.5 . . ?
 O5 C15 H15B 109.5 . . ?
 O5 C15 C16 110.7(3) . . ?
 H15A C15 H15B 108.1 . . ?
 C16 C15 H15A 109.5 . . ?
 C16 C15 H15B 109.5 . . ?
 O2 C16 C15 106.1(3) . . ?
 O2 C16 H16A 110.5 . . ?
 O2 C16 H16B 110.5 . . ?
 C15 C16 H16A 110.5 . . ?
 C15 C16 H16B 110.5 . . ?
 H16A C16 H16B 108.7 . . ?
 O2 C9 H9A 109.3 . . ?
 O2 C9 H9B 109.3 . . ?
 O2 C9 C10 111.5(3) . . ?
 H9A C9 H9B 108.0 . . ?
 C10 C9 H9A 109.3 . . ?
 C10 C9 H9B 109.3 . . ?
 O3 C10 C9 105.9(3) . . ?
 O3 C10 H10A 110.5 . . ?
 O3 C10 H10B 110.5 . . ?
 C9 C10 H10A 110.5 . . ?
 C9 C10 H10B 110.5 . . ?
 H10A C10 H10B 108.7 . . ?
 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 . . ?
 O4 C13 H13A 109.5 . . ?
 O4 C13 H13B 109.5 . . ?
 O4 C13 C14 110.8(3) . . ?
 H13A C13 H13B 108.1 . . ?
 C14 C13 H13A 109.5 . . ?
 C14 C13 H13B 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 . . ?
 O3 C11 H11A 109.5 . . ?
 O3 C11 H11B 109.5 . . ?
 H11A C11 H11B 108.1 . . ?
 C12 C11 O3 110.8(3) . . ?
 C12 C11 H11A 109.5 . . ?
 C12 C11 H11B 109.5 . . ?
 O4 C12 H12A 110.4 . . ?
 O4 C12 H12B 110.4 . . ?
 C11 C12 O4 106.8(3) . . ?
 C11 C12 H12A 110.4 . . ?
 C11 C12 H12B 110.4 . . ?
 H12A C12 H12B 108.6 . . ?
 O5 C14 C13 105.8(3) . . ?
 O5 C14 H14A 110.6 . . ?
 O5 C14 H14B 110.6 . . ?
 C13 C14 H14A 110.6 . . ?
 C13 C14 H14B 110.6 . . ?
 H14A C14 H14B 108.7 . . ?
 O1 Li1 O2 109.7(2) . . ?
 O1 Li1 O3 119.2(3) . . ?
 O1 Li1 O5 111.9(3) . . ?
 O1 Li1 O4 118.3(3) . . ?
 O2 Li1 O3 79.6(2) . . ?
 O2 Li1 O5 79.49(19) . . ?
 O5 Li1 O3 128.6(2) . . ?
 O4 Li1 O2 132.0(3) . . ?
 O4 Li1 O3 78.9(2) . . ?
 O4 Li1 O5 81.3(2) . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 Al1 O1 C1 C2 -35.4(4) . . . . ?
 Al1 O1 C1 C4 144.0(2) . . . . ?
 Al1 N1 C3 C2 -59.5(2) . . . . ?
 Al1 N1 C3 C5 65.3(2) . . . . ?
 Al1 N1 C6 C8 53.9(3) . . . . ?
 Al1 N1 C6 C7 178.4(2) . . . . ?
 Al2 N1 C3 C2 55.8(2) . . . . ?
 Al2 N1 C3 C5 -179.4(2) . . . . ?
 Al2 N1 C6 C8 -67.5(3) . . . . ?
 Al2 N1 C6 C7 57.0(3) . . . . ?
 O1 C1 C2 C3 -2.0(4) . . . . ?
 O2 C9 C10 O3 -55.1(4) . . . . ?
 O3 C11 C12 O4 -51.0(4) . . . . ?
 O5 C15 C16 O2 -54.9(4) . . . . ?
 O4 C13 C14 O5 -57.3(4) . . . . ?
 N1 Al1 O1 C1 19.3(2) . . . . ?
 N1 Al1 O1 Li1 -145.3(2) . . . . ?
 C1 C2 C3 N1 55.4(4) . . . . ?
 C1 C2 C3 C5 -71.3(4) . . . . ?
 C3 N1 C6 C8 172.5(2) . . . . ?
 C3 N1 C6 C7 -63.0(3) . . . . ?
 C6 N1 C3 C2 -179.2(2) . . . . ?
 C6 N1 C3 C5 -54.4(3) . . . . ?
 C4 C1 C2 C3 178.8(3) . . . . ?
 C15 O5 C14 C13 164.3(3) . . . . ?
 C16 O2 C9 C10 -79.5(3) . . . . ?
 C9 O2 C16 C15 168.6(3) . . . . ?
 C10 O3 C11 C12 -94.4(4) . . . . ?
 C13 O4 C12 C11 166.2(3) . . . . ?
 C11 O3 C10 C9 164.6(3) . . . . ?
 C12 O4 C13 C14 -82.0(4) . . . . ?
 C14 O5 C15 C16 -85.6(4) . . . . ?
 Li1 O1 C1 C2 129.2(3) . . . . ?
 Li1 O1 C1 C4 -51.4(3) . . . . ?
 Li1 O2 C16 C15 47.4(3) . . . . ?
 Li1 O2 C9 C10 43.3(3) . . . . ?
 Li1 O3 C10 C9 38.8(3) . . . . ?
 Li1 O3 C11 C12 32.4(4) . . . . ?
 Li1 O5 C15 C16 34.7(3) . . . . ?
 Li1 O5 C14 C13 43.9(4) . . . . ?
 Li1 O4 C13 C14 40.3(4) . . . . ?
 Li1 O4 C12 C11 46.0(4) . . . . ?


_olex2_exptl_crystal_mounting_method  'nylon loop'
_olex2_submission_original_sample_id  xstr1688
_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  1.305
_oxdiff_exptl_absorpt_empirical_full_min  0.786
