data_1
_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. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          xstr1630
_chemical_formula_moiety           '2(C43 H81 Al4 Li2 N3 O4)'
_chemical_formula_sum              'C86 H162 Al8 Li4 N6 O8'
_chemical_formula_weight           1651.81
_chemical_absolute_configuration   ?
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C43 H81 Al4 N3 O4 Li2'
_chemical_oxdiff_usercomment       'EF085_crystals from conc. Et2O solution'
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        'triclinic'
_space_group_IT_number             1
_space_group_name_H-M_alt          'P 1'
_space_group_name_Hall             'P 1'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'

_cell_length_a                     11.9121(2)
_cell_length_b                     13.04320(10)
_cell_length_c                     17.8371(2)
_cell_angle_alpha                  103.5100(10)
_cell_angle_beta                   102.8250(10)
_cell_angle_gamma                  95.0330(10)
_cell_volume                       2598.84(6)
_cell_formula_units_Z              1
_cell_measurement_reflns_used      27594
_cell_measurement_temperature      150
_cell_measurement_theta_max        76.0060
_cell_measurement_theta_min        3.5040
_shelx_estimated_absorpt_T_max     0.936
_shelx_estimated_absorpt_T_min     0.841
_exptl_absorpt_coefficient_mu      1.119
_exptl_absorpt_correction_T_max    0.923
_exptl_absorpt_correction_T_min    0.803
_exptl_absorpt_correction_type     analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.60a (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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      1.055
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               900
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 -8 0 4 0.0738
 8 0 -4 0.0772
 0 8 -3 0.0475
 1 -4 10 0.0532
 1 -2 11 0.0488
 0 0 11 0.0480
 1 2 9 0.0469
 0 5 8 0.0439
 0 -8 0 0.0485
 0 -8 4 0.0525
 -7 -1 0 0.0718
 7 2 1 0.0883
 3 -6 9 0.0600
 0 2 -11 0.0114
 0 -3 -9 0.0189
 0 -7 -3 0.0393
 -1 2 -11 0.0125
 8 -1 -1 0.0791
 1 -8 3 0.0425
 0 7 3 0.0461
 0 0 -11 0.0106
 0 8 -4 0.0422
 0 7 3 0.0425

_exptl_crystal_preparation         '[Al(Mes-acnac)2Cl] + 3 LiAlH4 in ether'
_exptl_crystal_recrystallization_method  ether
_exptl_crystal_size_max            0.16
_exptl_crystal_size_mid            0.09
_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
 -7.6508 -0.0843 4.0002 -0.0665 0.5156 0.8542
 7.6511 0.0736 -4.0040 0.0666 -0.5168 -0.8535
 0.4962 8.3688 -3.0852 -0.5353 0.6019 -0.5926
 1.3914 -4.1147 10.3325 0.9949 0.0967 -0.0271
 1.0535 -2.2056 10.8335 0.9405 0.3154 -0.1260
 0.1466 -0.3620 10.9608 0.8338 0.5319 -0.1478
 0.7657 2.1547 9.4248 0.6502 0.6619 -0.3730
 -0.4753 4.7045 7.5939 0.3544 0.8561 -0.3762
 -0.1344 -8.2042 0.4629 0.3517 -0.7382 0.5756
 -0.1198 -8.3696 4.1687 0.6336 -0.5610 0.5328
 -7.2076 -1.1950 -0.0487 -0.3015 0.1822 0.9359
 6.7958 1.8211 0.9784 0.3260 -0.0581 -0.9436
 2.6650 -5.5415 8.5753 0.9820 -0.1809 -0.0544
 0.2639 2.0136 -11.3685 -0.9095 -0.4155 -0.0090
 0.4392 -3.0957 -9.2220 -0.5404 -0.7890 0.2925
 0.0199 -7.2063 -3.1605 0.0511 -0.8402 0.5399
 -0.9350 1.7625 -10.8739 -0.9204 -0.3639 0.1432
 7.6633 -1.0084 -1.0421 0.3295 -0.4641 -0.8222
 1.1937 -8.4247 3.2966 0.6341 -0.6657 0.3935
 0.0310 7.1406 3.2919 -0.0364 0.8388 -0.5432
 -0.0697 -0.1185 -10.8309 -0.8015 -0.5733 0.1700
 -0.0518 8.4258 -3.5223 -0.5962 0.6070 -0.5255
 -0.4559 7.4514 2.7387 -0.1129 0.8591 -0.4992

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0357
_diffrn_reflns_av_unetI/netI       0.0362
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.951
_diffrn_reflns_limit_h_max         14
_diffrn_reflns_limit_h_min         -14
_diffrn_reflns_limit_k_max         16
_diffrn_reflns_limit_k_min         -16
_diffrn_reflns_limit_l_max         22
_diffrn_reflns_limit_l_min         -22
_diffrn_reflns_number              64279
_diffrn_reflns_point_group_measured_fraction_full  0.966
_diffrn_reflns_point_group_measured_fraction_max  0.892
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           79.283
_diffrn_reflns_theta_min           3.523
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        150
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.951
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -83.00  -6.00   0.50    7.71    --  -42.00 116.00  78.00  154
  2  ω    -87.00 -50.00   0.50    7.71    --  -42.00 164.00-133.00   74
  3  ω    -78.00 -51.00   0.50    7.71    --  -42.00-164.00-157.00   54
  4  ω     30.00  91.00   0.50    7.71    --   48.73-116.00  -9.00  122
  5  ω     77.00 120.00   0.50    7.71    --   48.73-164.00-157.00   86
  6  ω     88.00 113.00   0.50    7.71    --  100.18 164.00-133.00   50
  7  ω     53.00 109.00   0.50    7.71    --  100.18-116.00  -9.00  112
  8  ω     85.00 136.00   0.50    7.71    --  100.18-164.00-157.00  102
  9  ω    110.00 135.00   0.50    7.71    --  100.18 116.00  78.00   50
 10  ω     77.00 103.00   0.50    7.71    --  111.08-164.00-157.00   52
 11  ω     70.00 103.00   0.50    7.71    --  111.08 164.00-133.00   66
 12  ω     52.00  78.00   0.50    7.71    --  111.08-116.00  -9.00   52
 13  ω    102.00 129.00   0.50    7.71    --  111.08 116.00  78.00   54
 14  ω    -37.00 -11.00   0.50    7.71    --   10.00 122.00  54.86   52
 15  ω    -17.00  13.00   0.50    7.71    --   18.00 100.00-162.30   60
 16  ω      9.00  34.00   0.50    7.71    --   38.00  90.00 135.52   50
 17  ω    -46.00 -20.00   0.50    7.71    --  -42.00 -77.00 -30.00   52
 18  ω    -48.00 -22.00   0.50    7.71    --  -42.00 -77.00  60.00   52
 19  ω    -36.00  -9.00   0.50    7.71    --  -42.00 -19.00   0.00   54
 20  ω   -116.00 -50.00   0.50    7.71    --  -42.00 -19.00   0.00  132
 21  ω     15.00  41.00   0.50    7.71    --   46.00  92.00 156.09   52
 22  ω     17.00  43.00   0.50    7.71    --   46.00  89.00  38.88   52
 23  ω     17.00  42.00   0.50    7.71    --   46.00  90.00 -83.80   50
 24  ω     47.00  74.00   0.50    7.71    --   48.73  38.00  90.00   54
 25  ω     81.00 109.00   0.50    7.71    --   48.73  38.00  90.00   56
 26  ω     32.00  64.00   0.50    7.71    --   54.00  77.00  10.21   64
 27  ω     72.00  98.00   0.50    7.71    --   54.00  76.00 -49.84   52
 28  ω     77.00 106.00   0.50    7.71    --   54.00  77.00  10.21   58
 29  ω     33.00  62.00   0.50    7.71    --   54.00  76.00 -49.84   58
 30  ω     38.00  76.00   0.50    7.71    --   58.00  76.00-120.10   76
 31  ω     37.00  62.00   0.50    7.71    --   58.00  76.00 108.09   50
 32  ω     36.00  61.00   0.50    7.71    --   58.00  77.00 166.42   50
 33  ω     37.00  63.00   0.50    7.71    --   58.00  76.00 -30.29   52
 34  ω     70.00  95.00   0.50    7.71    --   58.00  76.00 -30.29   50
 35  ω     94.00 120.00   0.50    7.71    --   58.00  77.00  62.08   52
 36  ω     71.00 122.00   0.50    7.71    --   58.00  76.00 108.09  102
 37  ω     36.00  63.00   0.50    7.71    --   58.00  77.00  62.08   54
 38  ω     36.00  61.00   0.50    7.71    --   58.00  77.00-143.25   50
 39  ω     41.00  98.00   0.50    7.71    --   62.00  76.00 -94.67  114
 40  ω     95.00 121.00   0.50    7.71    --   66.00  72.00  78.71   52
 41  ω    104.00 130.00   0.50    7.71    --   66.00  77.00 106.89   52
 42  ω     45.00  70.00   0.50    7.71    --   66.00  76.00 158.18   50
 43  ω     44.00  70.00   0.50    7.71    --   66.00  77.00 106.89   52
 44  ω     47.00  72.00   0.50    7.71    --   66.00  72.00  78.71   50
 45  ω     49.00  80.00   0.50    7.71    --   70.00  76.00  16.28   62
 46  ω     50.00  76.00   0.50    7.71    --   70.00  75.00-144.52   52
 47  ω    106.00 131.00   0.50    7.71    --   70.00  73.00 -31.97   50
 48  ω     50.00 102.00   0.50    7.71    --   70.00  73.00 -31.97  104
 49  ω     49.00 114.00   0.50    7.71    --   70.00  76.00 -80.46  130
 50  ω     49.00  81.00   0.50    7.71    --   70.00  77.00-166.21   64
 51  ω     49.00  74.00   0.50    7.71    --   70.00  76.00 166.06   50
 52  ω    109.00 134.00   0.50    7.71    --   70.00  77.00  -1.98   50
 53  ω     48.00  87.00   0.50    7.71    --   70.00  77.00  -1.98   78
 54  ω     52.00  79.00   0.50    7.71    --   74.00  77.00  40.17   54
 55  ω     52.00  82.00   0.50    7.71    --   74.00  77.00-118.91   60
 56  ω     68.00  93.00   0.50    7.71    --   82.00  61.00 100.46   50
 57  ω     65.00 150.00   0.50    7.71    --   82.00  67.00-129.25  170
 58  ω    116.00 151.00   0.50    7.71    --   86.00  73.00  41.96   70
 59  ω     66.00 105.00   0.50    7.71    --   86.00  73.00  41.96   78
 60  ω     70.00 156.00   0.50    7.71    --   90.00  73.00 157.64  172
 61  ω    132.00 162.00   0.50    7.71    --  100.18  77.00  30.00   60
 62  ω     82.00 128.00   0.50    7.71    --  100.18  77.00  30.00   92
 63  ω     85.00 110.00   0.50    7.71    --  100.18  61.00   0.00   50
 64  ω     89.00 115.00   0.50    7.71    --  100.18  61.00 -90.00   52
 65  ω     33.00 111.00   0.50    7.71    --  100.18 -61.00 -30.00  156
 66  ω     39.00 104.00   0.50    7.71    --  100.18 -95.00-150.00  130
 67  ω    115.00 163.00   0.50    7.71    --  100.18  77.00-120.00   96
 68  ω     86.00 115.00   0.50    7.71    --  100.18  61.00 120.00   58
 69  ω     78.00 104.00   0.50    7.71    --  100.18  77.00-120.00   52
 70  ω     78.00 164.00   0.50    7.71    --  100.18  77.00 -60.00  172
 71  ω     78.00 160.00   0.50    7.71    --  100.18  77.00-150.00  164
 72  ω    127.00 164.00   0.50    7.71    --  100.18  77.00  90.00   74
 73  ω     78.00 104.00   0.50    7.71    --  100.18  77.00  90.00   52
 74  ω     78.00 141.00   0.50    7.71    --  100.18  77.00-180.00  126
 75  ω     78.00 163.00   0.50    7.71    --  100.18  77.00  60.00  170
 76  ω    131.00 162.00   0.50    7.71    --  100.18  77.00 -30.00   62
 77  ω     79.00 162.00   0.50    7.71    --  100.18  77.00 -90.00  166
 78  ω     78.00 158.00   0.50    7.71    --  100.18  77.00 120.00  160
 79  ω     78.00 120.00   0.50    7.71    --  100.18  77.00   0.00   84
 80  ω     80.00 106.00   0.50    7.71    --  100.18  77.00 -30.00   52
 81  ω     45.00 112.00   0.50    7.71    --  111.08-125.00 120.00  134
 82  ω     48.00 104.00   0.50    7.71    --  111.08 -95.00-180.00  112
 83  ω    100.00 168.00   0.50    7.71    --  111.08  77.00 -60.00  136
 84  ω     48.00  88.00   0.50    7.71    --  111.08 -95.00-120.00   80
 85  ω     50.00 130.00   0.50    7.71    --  111.08 -77.00-120.00  160
 86  ω    114.00 162.00   0.50    7.71    --  111.08  77.00-180.00   96
 87  ω     96.00 175.00   0.50    7.71    --  111.08  61.00   0.00  158
;
_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        0.0478786000
_diffrn_orient_matrix_UB_12        -0.0394728000
_diffrn_orient_matrix_UB_13        0.0741260000
_diffrn_orient_matrix_UB_21        -0.0411489000
_diffrn_orient_matrix_UB_22        0.0935973000
_diffrn_orient_matrix_UB_23        0.0521720000
_diffrn_orient_matrix_UB_31        -0.1183072000
_diffrn_orient_matrix_UB_32        -0.0690236000
_diffrn_orient_matrix_UB_33        -0.0141813000
_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           0.878
_reflns_Friedel_fraction_full      0.933
_reflns_Friedel_fraction_max       0.834
_reflns_number_gt                  17878
_reflns_number_total               20140
_reflns_odcompleteness_completeness  99.96
_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      'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max           1.763
_refine_diff_density_min           -0.381
_refine_diff_density_rms           0.079
_refine_ls_abs_structure_details
;
 Flack x determined using 7466 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack     0.120(10)
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.057
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       1107
_refine_ls_number_reflns           20140
_refine_ls_number_restraints       3
_refine_ls_R_factor_all            0.0804
_refine_ls_R_factor_gt             0.0727
_refine_ls_restrained_S_all        1.057
_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)+(0.1520P)²+0.7001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1920
_refine_ls_wR_factor_ref           0.2070
_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 Secondary CH2 refined with riding coordinates:
 C77(H77A,H77B), C67(H67A,H67B), C81(H81A,H81B), C73(H73A,H73B), C65(H65A,
 H65B), C79(H79A,H79B), C63(H63A,H63B), C75(H75A,H75B), C69(H69A,H69B),
 C85(H85A,H85B), C57(H57A,H57B), C71(H71A,H71B), C61(H61A,H61B), C55(H55A,H55B),
  C59(H59A,H59B), C83(H83A,H83B)
2.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C4(H4), C22(H22), C16(H16), C31(H31), C52(H52), C7(H7), C13(H13),
 C49(H49), C43(H43), C40(H40), C34(H34)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C9(H9A,H9B,H9C), C39(H39A,H39B,H39C), C27(H27A,H27B,H27C),
 C45(H45A,H45B,H45C), C36(H36A,H36B,H36C), C54(H54A,H54B,H54C), C48(H48A,H48B,
 H48C), C18(H18A,H18B,H18C), C21(H21A,H21B,H21C), C12(H12A,H12B,H12C), C33(H33A,
 H33B,H33C), C6(H6A,H6B,H6C), C78(H78A,H78B,H78C), C30(H30A,H30B,H30C),
 C24(H24A,H24B,H24C), C82(H82A,H82B,H82C), C15(H15A,H15B,H15C), C66(H66A,H66B,
 H66C), C74(H74A,H74B,H74C), C42(H42A,H42B,H42C), C51(H51A,H51B,H51C), C76(H76A,
 H76B,H76C), C64(H64A,H64B,H64C), C58(H58A,H58B,H58C), C68(H68A,H68B,H68C),
 C56(H56A,H56B,H56C), C84(H84A,H84B,H84C), C70(H70A,H70B,H70C), C60(H60A,H60B,
 H60C), C62(H62A,H62B,H62C), C86(H86A,H86B,H86C), C72(H72A,H72B,H72C), C80(H80A,
 H80B,H80C)
;
_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
 Al7 Al 0.38917(13) 0.45749(11) 0.68181(8) 0.0279(3) Uani 1 1 d . . . . .
 Al4 Al 0.45949(12) 0.44200(11) 0.21680(8) 0.0274(3) Uani 1 1 d . . . . .
 Al1 Al 0.30741(13) 0.54635(11) 0.09993(8) 0.0309(3) Uani 1 1 d . . . . .
 Al2 Al 0.20114(13) 0.48507(11) 0.20351(8) 0.0296(3) Uani 1 1 d . . . . .
 Al3 Al 0.39087(12) 0.67888(11) 0.28044(8) 0.0274(3) Uani 1 1 d . . . . .
 Al5 Al 0.51503(13) 0.28842(11) 0.59140(8) 0.0306(3) Uani 1 1 d . . . . .
 Al6 Al 0.41074(14) 0.22523(12) 0.69526(9) 0.0331(3) Uani 1 1 d . . . . .
 Al8 Al 0.63425(14) 0.39245(12) 0.77160(9) 0.0315(3) Uani 1 1 d . . . . .
 O3 O 0.7470(4) 0.3397(3) 0.3061(2) 0.0441(9) Uani 1 1 d . . . . .
 N3 N 0.3102(4) 0.4228(3) 0.1451(2) 0.0267(8) Uani 1 1 d . . . . .
 N4 N 0.3679(4) 0.3134(3) 0.6202(2) 0.0264(8) Uani 1 1 d . . . . .
 O6 O 0.2521(4) 0.7348(3) 0.7198(3) 0.0455(10) Uani 1 1 d . . . . .
 N1 N 0.2591(3) 0.6261(3) 0.1923(2) 0.0248(8) Uani 1 1 d . . . . .
 O4 O 0.5885(4) 0.1497(3) 0.1721(2) 0.0439(9) Uani 1 1 d . . . . .
 N5 N 0.5314(4) 0.4830(3) 0.7520(2) 0.0275(8) Uani 1 1 d . . . . .
 O7 O 0.8944(5) 0.5536(4) 0.9448(3) 0.0559(12) Uani 1 1 d . . . . .
 N6 N 0.5746(4) 0.2600(3) 0.6947(2) 0.0280(8) Uani 1 1 d . . . . .
 O5 O 0.0920(4) 0.5554(4) 0.5773(3) 0.0540(12) Uani 1 1 d . . . . .
 O1 O 0.3238(5) 0.9710(4) 0.3867(3) 0.0666(14) Uani 1 1 d . . . . .
 N2 N 0.4879(3) 0.5790(3) 0.2771(2) 0.0263(8) Uani 1 1 d . . . . .
 C2 C 0.0931(4) 0.7180(4) 0.2238(3) 0.0307(10) Uani 1 1 d . . . . .
 C1 C 0.1841(4) 0.7054(4) 0.1840(3) 0.0257(9) Uani 1 1 d . . . . .
 C20 C 0.3059(5) 0.2853(4) 0.0204(3) 0.0338(11) Uani 1 1 d . . . . .
 C10 C 0.5976(4) 0.6187(4) 0.3334(3) 0.0281(10) Uani 1 1 d . . . . .
 C37 C 0.5683(4) 0.5896(4) 0.8004(3) 0.0278(10) Uani 1 1 d . . . . .
 C35 C 0.2482(5) 0.2943(4) 0.4830(3) 0.0337(11) Uani 1 1 d . . . . .
 C26 C 0.2192(5) 0.2329(4) 0.1192(3) 0.0320(10) Uani 1 1 d . . . . .
 C28 C 0.2585(4) 0.2805(4) 0.5600(3) 0.0273(9) Uani 1 1 d . . . . .
 C25 C 0.1843(5) 0.1320(4) 0.0673(4) 0.0409(13) Uani 1 1 d . . . . .
 H25 H 0.1427 0.0793 0.0837 0.049 Uiso 1 1 calc R U . . .
 C4 C 0.0185(5) 0.7921(5) 0.2108(3) 0.0374(12) Uani 1 1 d . . . . .
 H4 H -0.0422 0.7986 0.2375 0.045 Uiso 1 1 calc R U . . .
 C53 C 0.6518(5) 0.1199(4) 0.7581(3) 0.0337(11) Uani 1 1 d . . . . .
 O2 O 0.5259(6) 0.8785(5) 0.4906(3) 0.0801(18) Uani 1 1 d . . . . .
 C19 C 0.2781(5) 0.3147(4) 0.0950(3) 0.0291(10) Uani 1 1 d . . . . .
 C29 C 0.1579(5) 0.2342(4) 0.5763(3) 0.0348(11) Uani 1 1 d . . . . .
 C11 C 0.6888(5) 0.6725(4) 0.3119(3) 0.0358(11) Uani 1 1 d . . . . .
 C8 C 0.1998(5) 0.7758(4) 0.1367(3) 0.0330(11) Uani 1 1 d . . . . .
 C38 C 0.6259(5) 0.6669(4) 0.7735(3) 0.0323(11) Uani 1 1 d . . . . .
 C46 C 0.6584(4) 0.1875(4) 0.7071(3) 0.0280(10) Uani 1 1 d . . . . .
 C22 C 0.2678(6) 0.1817(4) -0.0286(3) 0.0408(13) Uani 1 1 d . . . . .
 H22 H 0.2851 0.1644 -0.0791 0.049 Uiso 1 1 calc R U . . .
 C16 C 0.7222(6) 0.6540(5) 0.4676(4) 0.0431(13) Uani 1 1 d . . . . .
 H16 H 0.7340 0.6461 0.5203 0.052 Uiso 1 1 calc R U . . .
 C23 C 0.2070(6) 0.1041(4) -0.0071(4) 0.0448(14) Uani 1 1 d . . . . .
 C3 C 0.0726(5) 0.6536(4) 0.2806(3) 0.0366(11) Uani 1 1 d . . . . .
 H3A H 0.0299 0.5830 0.2504 0.055 Uiso 1 1 calc R U . . .
 H3B H 0.0270 0.6901 0.3152 0.055 Uiso 1 1 calc R U . . .
 H3C H 0.1476 0.6456 0.3132 0.055 Uiso 1 1 calc R U . . .
 C14 C 0.8091(5) 0.7104(5) 0.4480(4) 0.0443(14) Uani 1 1 d . . . . .
 C17 C 0.6159(5) 0.6075(4) 0.4117(3) 0.0308(10) Uani 1 1 d . . . . .
 C9 C 0.2996(6) 0.7778(4) 0.0973(4) 0.0405(13) Uani 1 1 d . . . . .
 H9A H 0.3713 0.7718 0.1345 0.061 Uiso 1 1 calc R U . . .
 H9B H 0.3094 0.8450 0.0822 0.061 Uiso 1 1 calc R U . . .
 H9C H 0.2830 0.7180 0.0496 0.061 Uiso 1 1 calc R U . . .
 C39 C 0.6518(6) 0.6387(5) 0.6929(3) 0.0425(13) Uani 1 1 d . . . . .
 H39A H 0.7009 0.5821 0.6904 0.064 Uiso 1 1 calc R U . . .
 H39B H 0.6927 0.7018 0.6842 0.064 Uiso 1 1 calc R U . . .
 H39C H 0.5787 0.6138 0.6515 0.064 Uiso 1 1 calc R U . . .
 C5 C 0.0297(6) 0.8569(5) 0.1604(4) 0.0445(13) Uani 1 1 d . . . . .
 C27 C 0.1916(5) 0.2521(4) 0.1992(3) 0.0379(12) Uani 1 1 d . . . . .
 H27A H 0.1249 0.2911 0.1987 0.057 Uiso 1 1 calc R U . . .
 H27B H 0.2592 0.2942 0.2403 0.057 Uiso 1 1 calc R U . . .
 H27C H 0.1728 0.1837 0.2106 0.057 Uiso 1 1 calc R U . . .
 C77 C 0.3312(6) 0.7680(6) 0.7983(4) 0.0550(17) Uani 1 1 d . . . . .
 H77A H 0.3497 0.8467 0.8149 0.066 Uiso 1 1 calc R U . . .
 H77B H 0.4047 0.7386 0.7966 0.066 Uiso 1 1 calc R U . . .
 C67 C 0.6784(6) 0.0865(5) 0.1861(4) 0.0490(15) Uani 1 1 d . . . . .
 H67A H 0.7415 0.1275 0.2324 0.059 Uiso 1 1 calc R U . . .
 H67B H 0.7114 0.0703 0.1391 0.059 Uiso 1 1 calc R U . . .
 C45 C 0.4848(6) 0.5408(5) 0.9087(4) 0.0465(14) Uani 1 1 d . . . . .
 H45A H 0.5290 0.4814 0.9118 0.070 Uiso 1 1 calc R U . . .
 H45B H 0.4072 0.5138 0.8731 0.070 Uiso 1 1 calc R U . . .
 H45C H 0.4774 0.5760 0.9619 0.070 Uiso 1 1 calc R U . . .
 C47 C 0.7516(4) 0.1833(4) 0.6701(3) 0.0299(10) Uani 1 1 d . . . . .
 C36 C 0.3450(5) 0.3527(5) 0.4605(3) 0.0379(12) Uani 1 1 d . . . . .
 H36A H 0.3860 0.4126 0.5055 0.057 Uiso 1 1 calc R U . . .
 H36B H 0.3123 0.3795 0.4146 0.057 Uiso 1 1 calc R U . . .
 H36C H 0.3997 0.3039 0.4466 0.057 Uiso 1 1 calc R U . . .
 O8 O 0.9455(6) 0.3180(5) 0.8985(4) 0.0785(18) Uani 1 1 d . . . . .
 C54 C 0.5605(6) 0.1198(5) 0.8039(4) 0.0434(13) Uani 1 1 d . . . . .
 H54A H 0.5605 0.1926 0.8347 0.065 Uiso 1 1 calc R U . . .
 H54B H 0.5774 0.0740 0.8402 0.065 Uiso 1 1 calc R U . . .
 H54C H 0.4840 0.0926 0.7668 0.065 Uiso 1 1 calc R U . . .
 C31 C 0.0576(5) 0.1935(5) 0.5151(4) 0.0441(14) Uani 1 1 d . . . . .
 H31 H -0.0082 0.1609 0.5273 0.053 Uiso 1 1 calc R U . . .
 C44 C 0.5475(5) 0.6195(4) 0.8770(3) 0.0353(11) Uani 1 1 d . . . . .
 C32 C 0.0496(5) 0.1985(5) 0.4384(4) 0.0453(14) Uani 1 1 d . . . . .
 C52 C 0.7327(6) 0.0511(5) 0.7666(4) 0.0445(13) Uani 1 1 d . . . . .
 H52 H 0.7256 0.0051 0.8000 0.053 Uiso 1 1 calc R U . . .
 C48 C 0.7694(5) 0.2526(5) 0.6164(3) 0.0371(11) Uani 1 1 d . . . . .
 H48A H 0.8478 0.2513 0.6079 0.056 Uiso 1 1 calc R U . . .
 H48B H 0.7604 0.3259 0.6410 0.056 Uiso 1 1 calc R U . . .
 H48C H 0.7116 0.2259 0.5651 0.056 Uiso 1 1 calc R U . . .
 C7 C 0.1214(5) 0.8479(4) 0.1248(3) 0.0381(12) Uani 1 1 d . . . . .
 H7 H 0.1318 0.8924 0.0909 0.046 Uiso 1 1 calc R U . . .
 C50 C 0.8222(5) 0.0448(5) 0.7301(4) 0.0439(13) Uani 1 1 d . . . . .
 C18 C 0.5231(6) 0.5468(5) 0.4360(3) 0.0420(13) Uani 1 1 d . . . . .
 H18A H 0.4550 0.5841 0.4333 0.063 Uiso 1 1 calc R U . . .
 H18B H 0.5530 0.5415 0.4905 0.063 Uiso 1 1 calc R U . . .
 H18C H 0.5007 0.4750 0.3998 0.063 Uiso 1 1 calc R U . . .
 C21 C 0.3760(6) 0.3611(5) -0.0087(3) 0.0433(13) Uani 1 1 d . . . . .
 H21A H 0.3271 0.4110 -0.0278 0.065 Uiso 1 1 calc R U . . .
 H21B H 0.4050 0.3211 -0.0525 0.065 Uiso 1 1 calc R U . . .
 H21C H 0.4420 0.4008 0.0349 0.065 Uiso 1 1 calc R U . . .
 C13 C 0.7918(5) 0.7177(5) 0.3709(4) 0.0446(14) Uani 1 1 d . . . . .
 H13 H 0.8526 0.7551 0.3568 0.054 Uiso 1 1 calc R U . . .
 C49 C 0.8305(5) 0.1122(4) 0.6823(4) 0.0386(12) Uani 1 1 d . . . . .
 H49 H 0.8923 0.1105 0.6565 0.046 Uiso 1 1 calc R U . . .
 C41 C 0.6449(7) 0.8001(5) 0.8984(3) 0.0486(16) Uani 1 1 d . . . . .
 C12 C 0.6736(6) 0.6842(5) 0.2286(4) 0.0469(14) Uani 1 1 d . . . . .
 H12A H 0.6625 0.6136 0.1914 0.070 Uiso 1 1 calc R U . . .
 H12B H 0.7430 0.7274 0.2253 0.070 Uiso 1 1 calc R U . . .
 H12C H 0.6053 0.7193 0.2148 0.070 Uiso 1 1 calc R U . . .
 C33 C -0.0555(6) 0.1487(6) 0.3706(5) 0.063(2) Uani 1 1 d . . . . .
 H33A H -0.0486 0.0742 0.3477 0.094 Uiso 1 1 calc R U . . .
 H33B H -0.0604 0.1879 0.3296 0.094 Uiso 1 1 calc R U . . .
 H33C H -0.1259 0.1516 0.3904 0.094 Uiso 1 1 calc R U . . .
 C43 C 0.5889(6) 0.7245(5) 0.9247(3) 0.0469(15) Uani 1 1 d . . . . .
 H43 H 0.5774 0.7434 0.9769 0.056 Uiso 1 1 calc R U . . .
 C40 C 0.6617(6) 0.7703(4) 0.8222(3) 0.0430(13) Uani 1 1 d . . . . .
 H40 H 0.6989 0.8221 0.8026 0.052 Uiso 1 1 calc R U . . .
 C34 C 0.1457(5) 0.2533(4) 0.4238(3) 0.0390(12) Uani 1 1 d . . . . .
 H34 H 0.1408 0.2628 0.3720 0.047 Uiso 1 1 calc R U . . .
 C6 C -0.0563(7) 0.9332(7) 0.1454(6) 0.067(2) Uani 1 1 d . . . . .
 H6A H -0.0522 0.9859 0.1954 0.100 Uiso 1 1 calc R U . . .
 H6B H -0.1352 0.8934 0.1243 0.100 Uiso 1 1 calc R U . . .
 H6C H -0.0371 0.9697 0.1066 0.100 Uiso 1 1 calc R U . . .
 C78 C 0.2791(8) 0.7306(8) 0.8577(5) 0.071(2) Uani 1 1 d . . . . .
 H78A H 0.2676 0.6525 0.8441 0.106 Uiso 1 1 calc R U . . .
 H78B H 0.2039 0.7559 0.8570 0.106 Uiso 1 1 calc R U . . .
 H78C H 0.3315 0.7587 0.9109 0.106 Uiso 1 1 calc R U . . .
 C30 C 0.1517(6) 0.2295(6) 0.6589(4) 0.0488(15) Uani 1 1 d . . . . .
 H30A H 0.1803 0.1649 0.6697 0.073 Uiso 1 1 calc R U . . .
 H30B H 0.0709 0.2281 0.6628 0.073 Uiso 1 1 calc R U . . .
 H30C H 0.2000 0.2924 0.6979 0.073 Uiso 1 1 calc R U . . .
 C81 C 0.9213(7) 0.5618(6) 1.0267(4) 0.0593(18) Uani 1 1 d . . . . .
 H81A H 0.9773 0.6273 1.0551 0.071 Uiso 1 1 calc R U . . .
 H81B H 0.9589 0.5000 1.0371 0.071 Uiso 1 1 calc R U . . .
 C73 C 0.0924(10) 0.5338(8) 0.4951(5) 0.087(4) Uani 1 1 d . . . . .
 H73A H 0.0182 0.5475 0.4637 0.105 Uiso 1 1 calc R U . . .
 H73B H 0.1001 0.4580 0.4748 0.105 Uiso 1 1 calc R U . . .
 C65 C 0.8380(8) 0.4039(6) 0.2888(6) 0.074(2) Uani 1 1 d . . . . .
 H65A H 0.9143 0.4006 0.3235 0.089 Uiso 1 1 calc R U . . .
 H65B H 0.8244 0.4792 0.2995 0.089 Uiso 1 1 calc R U . . .
 C79 C 0.8782(9) 0.6528(7) 0.9266(6) 0.077(2) Uani 1 1 d . . . . .
 H79A H 0.8737 0.7060 0.9751 0.092 Uiso 1 1 calc R U . . .
 H79B H 0.8040 0.6439 0.8860 0.092 Uiso 1 1 calc R U . . .
 C24 C 0.1674(9) -0.0075(5) -0.0608(5) 0.071(2) Uani 1 1 d . . . . .
 H24A H 0.2021 -0.0587 -0.0337 0.107 Uiso 1 1 calc R U . . .
 H24B H 0.1920 -0.0127 -0.1103 0.107 Uiso 1 1 calc R U . . .
 H24C H 0.0824 -0.0235 -0.0731 0.107 Uiso 1 1 calc R U . . .
 C82 C 0.8144(9) 0.5652(8) 1.0587(6) 0.080(2) Uani 1 1 d . . . . .
 H82A H 0.7524 0.5090 1.0236 0.119 Uiso 1 1 calc R U . . .
 H82B H 0.7883 0.6348 1.0611 0.119 Uiso 1 1 calc R U . . .
 H82C H 0.8329 0.5540 1.1123 0.119 Uiso 1 1 calc R U . . .
 C63 C 0.7507(8) 0.3610(7) 0.3890(4) 0.067(2) Uani 1 1 d . . . . .
 H63A H 0.7385 0.4356 0.4090 0.081 Uiso 1 1 calc R U . . .
 H63B H 0.8281 0.3520 0.4191 0.081 Uiso 1 1 calc R U . . .
 C15 C 0.9200(6) 0.7658(6) 0.5111(5) 0.064(2) Uani 1 1 d . . . . .
 H15A H 0.9774 0.7165 0.5136 0.097 Uiso 1 1 calc R U . . .
 H15B H 0.9021 0.7877 0.5630 0.097 Uiso 1 1 calc R U . . .
 H15C H 0.9517 0.8287 0.4972 0.097 Uiso 1 1 calc R U . . .
 C66 C 0.8390(8) 0.3639(9) 0.2041(6) 0.082(3) Uani 1 1 d . . . . .
 H66A H 0.7660 0.3734 0.1700 0.123 Uiso 1 1 calc R U . . .
 H66B H 0.8468 0.2880 0.1929 0.123 Uiso 1 1 calc R U . . .
 H66C H 0.9047 0.4037 0.1935 0.123 Uiso 1 1 calc R U . . .
 C74 C 0.1909(11) 0.6032(11) 0.4866(5) 0.094(4) Uani 1 1 d . . . . .
 H74A H 0.1953 0.5853 0.4309 0.141 Uiso 1 1 calc R U . . .
 H74B H 0.2635 0.5925 0.5205 0.141 Uiso 1 1 calc R U . . .
 H74C H 0.1795 0.6779 0.5028 0.141 Uiso 1 1 calc R U . . .
 C75 C 0.1661(6) 0.8043(6) 0.7061(5) 0.0529(16) Uani 1 1 d . . . . .
 H75A H 0.1384 0.8276 0.7549 0.063 Uiso 1 1 calc R U . . .
 H75B H 0.0985 0.7638 0.6629 0.063 Uiso 1 1 calc R U . . .
 C42 C 0.6844(10) 0.9121(5) 0.9516(5) 0.081(3) Uani 1 1 d . . . . .
 H42A H 0.6215 0.9550 0.9429 0.121 Uiso 1 1 calc R U . . .
 H42B H 0.7529 0.9442 0.9388 0.121 Uiso 1 1 calc R U . . .
 H42C H 0.7044 0.9097 1.0074 0.121 Uiso 1 1 calc R U . . .
 C69 C 0.5096(7) 0.1168(6) 0.0945(4) 0.0598(19) Uani 1 1 d . . . . .
 H69A H 0.4352 0.1444 0.0968 0.072 Uiso 1 1 calc R U . . .
 H69B H 0.4930 0.0380 0.0771 0.072 Uiso 1 1 calc R U . . .
 C51 C 0.9083(8) -0.0337(7) 0.7413(6) 0.071(2) Uani 1 1 d . . . . .
 H51A H 0.9179 -0.0452 0.7946 0.107 Uiso 1 1 calc R U . . .
 H51B H 0.9837 -0.0046 0.7355 0.107 Uiso 1 1 calc R U . . .
 H51C H 0.8787 -0.1016 0.7011 0.107 Uiso 1 1 calc R U . . .
 C85 C 1.0479(8) 0.3206(8) 0.8650(6) 0.078(3) Uani 1 1 d . . . . .
 H85A H 1.1192 0.3297 0.9083 0.093 Uiso 1 1 calc R U . . .
 H85B H 1.0434 0.2515 0.8260 0.093 Uiso 1 1 calc R U . . .
 C76 C 0.2107(9) 0.8986(8) 0.6844(7) 0.082(3) Uani 1 1 d . . . . .
 H76A H 0.2427 0.8763 0.6380 0.123 Uiso 1 1 calc R U . . .
 H76B H 0.2720 0.9431 0.7293 0.123 Uiso 1 1 calc R U . . .
 H76C H 0.1472 0.9395 0.6714 0.123 Uiso 1 1 calc R U . . .
 C64 C 0.6592(9) 0.2873(10) 0.4016(5) 0.086(3) Uani 1 1 d . . . . .
 H64A H 0.6678 0.2135 0.3780 0.129 Uiso 1 1 calc R U . . .
 H64B H 0.5824 0.3015 0.3764 0.129 Uiso 1 1 calc R U . . .
 H64C H 0.6668 0.2979 0.4589 0.129 Uiso 1 1 calc R U . . .
 C58 C 0.1755(11) 0.9242(9) 0.4446(7) 0.099(4) Uani 1 1 d . . . . .
 H58A H 0.1164 0.9255 0.3970 0.148 Uiso 1 1 calc R U . . .
 H58B H 0.1440 0.9434 0.4915 0.148 Uiso 1 1 calc R U . . .
 H58C H 0.1971 0.8525 0.4389 0.148 Uiso 1 1 calc R U . . .
 C57 C 0.2723(11) 0.9962(7) 0.4537(7) 0.087(3) Uani 1 1 d . . . . .
 H57A H 0.3306 0.9966 0.5030 0.104 Uiso 1 1 calc R U . . .
 H57B H 0.2501 1.0685 0.4597 0.104 Uiso 1 1 calc R U . . .
 C68 C 0.6350(9) -0.0165(8) 0.2020(8) 0.089(3) Uani 1 1 d . . . . .
 H68A H 0.5695 -0.0555 0.1578 0.133 Uiso 1 1 calc R U . . .
 H68B H 0.6095 -0.0009 0.2515 0.133 Uiso 1 1 calc R U . . .
 H68C H 0.6979 -0.0601 0.2071 0.133 Uiso 1 1 calc R U . . .
 C71 C -0.0081(8) 0.4981(7) 0.5902(8) 0.092(4) Uani 1 1 d . . . . .
 H71A H -0.0018 0.4212 0.5793 0.110 Uiso 1 1 calc R U . . .
 H71B H -0.0796 0.5072 0.5532 0.110 Uiso 1 1 calc R U . . .
 C61 C 0.5011(13) 0.8096(11) 0.5476(8) 0.106(4) Uani 1 1 d . . . . .
 H61A H 0.4272 0.7607 0.5214 0.127 Uiso 1 1 calc R U . . .
 H61B H 0.5639 0.7652 0.5554 0.127 Uiso 1 1 calc R U . . .
 C55 C 0.2804(9) 1.0168(10) 0.3259(6) 0.089(3) Uani 1 1 d . . . . .
 H55A H 0.2547 1.0850 0.3482 0.107 Uiso 1 1 calc R U . . .
 H55B H 0.2119 0.9689 0.2881 0.107 Uiso 1 1 calc R U . . .
 C56 C 0.3723(10) 1.0372(8) 0.2817(7) 0.083(3) Uani 1 1 d . . . . .
 H56A H 0.3402 1.0712 0.2398 0.124 Uiso 1 1 calc R U . . .
 H56B H 0.3955 0.9693 0.2578 0.124 Uiso 1 1 calc R U . . .
 H56C H 0.4404 1.0841 0.3192 0.124 Uiso 1 1 calc R U . . .
 C84 C 0.8469(11) 0.2470(9) 0.9775(7) 0.091(3) Uani 1 1 d . . . . .
 H84A H 0.7777 0.2157 0.9338 0.136 Uiso 1 1 calc R U . . .
 H84B H 0.8404 0.3211 1.0020 0.136 Uiso 1 1 calc R U . . .
 H84C H 0.8532 0.2061 1.0175 0.136 Uiso 1 1 calc R U . . .
 C59 C 0.6366(10) 0.9330(9) 0.5137(9) 0.114(5) Uani 1 1 d . . . . .
 H59A H 0.6925 0.8843 0.5272 0.137 Uiso 1 1 calc R U . . .
 H59B H 0.6443 0.9914 0.5621 0.137 Uiso 1 1 calc R U . . .
 C83 C 0.9486(10) 0.2444(9) 0.9469(7) 0.089(3) Uani 1 1 d . . . . .
 H83A H 1.0196 0.2648 0.9914 0.107 Uiso 1 1 calc R U . . .
 H83B H 0.9494 0.1716 0.9148 0.107 Uiso 1 1 calc R U . . .
 C70 C 0.5622(9) 0.1591(8) 0.0336(5) 0.076(3) Uani 1 1 d . . . . .
 H70A H 0.5050 0.1401 -0.0181 0.114 Uiso 1 1 calc R U . . .
 H70B H 0.6322 0.1270 0.0280 0.114 Uiso 1 1 calc R U . . .
 H70C H 0.5825 0.2368 0.0523 0.114 Uiso 1 1 calc R U . . .
 C60 C 0.6663(12) 0.9789(9) 0.4497(9) 0.114(4) Uani 1 1 d . . . . .
 H60A H 0.6605 0.9212 0.4020 0.171 Uiso 1 1 calc R U . . .
 H60B H 0.7459 1.0175 0.4685 0.171 Uiso 1 1 calc R U . . .
 H60C H 0.6119 1.0281 0.4368 0.171 Uiso 1 1 calc R U . . .
 C62 C 0.4938(14) 0.8648(13) 0.6185(10) 0.129(5) Uani 1 1 d . . . . .
 H62A H 0.4459 0.9210 0.6119 0.194 Uiso 1 1 calc R U . . .
 H62B H 0.5719 0.8970 0.6513 0.194 Uiso 1 1 calc R U . . .
 H62C H 0.4581 0.8171 0.6445 0.194 Uiso 1 1 calc R U . . .
 C86 C 1.0567(11) 0.4047(11) 0.8266(7) 0.099(3) Uani 1 1 d . . . . .
 H86A H 0.9868 0.3958 0.7832 0.148 Uiso 1 1 calc R U . . .
 H86B H 1.1254 0.4023 0.8049 0.148 Uiso 1 1 calc R U . . .
 H86C H 1.0640 0.4735 0.8653 0.148 Uiso 1 1 calc R U . . .
 C72 C -0.0158(12) 0.5383(12) 0.6732(10) 0.123(5) Uani 1 1 d . . . . .
 H72A H -0.0882 0.5041 0.6798 0.184 Uiso 1 1 calc R U . . .
 H72B H -0.0149 0.6157 0.6854 0.184 Uiso 1 1 calc R U . . .
 H72C H 0.0508 0.5218 0.7095 0.184 Uiso 1 1 calc R U . . .
 C80 C 0.9729(15) 0.6909(12) 0.8971(12) 0.137(6) Uani 1 1 d . . . . .
 H80A H 0.9693 0.6447 0.8444 0.206 Uiso 1 1 calc R U . . .
 H80B H 1.0472 0.6900 0.9339 0.206 Uiso 1 1 calc R U . . .
 H80C H 0.9666 0.7639 0.8930 0.206 Uiso 1 1 calc R U . . .
 Li2 Li 0.6005(8) 0.2954(8) 0.2292(6) 0.039(2) Uani 1 1 d . . . . .
 Li4 Li 0.8369(10) 0.4149(9) 0.8764(6) 0.048(2) Uani 1 1 d . . . . .
 Li3 Li 0.2381(9) 0.5922(8) 0.6580(6) 0.042(2) Uani 1 1 d . . . . .
 Li1 Li 0.4202(11) 0.8639(8) 0.3883(7) 0.055(3) Uani 1 1 d . . . . .
 H H 0.383(6) 0.553(6) 0.640(4) 0.047(18) Uiso 1 1 d . . . . .
 HA H 0.351(5) 0.712(4) 0.357(3) 0.020(12) Uiso 1 1 d . . . . .
 HB H 0.468(7) 0.350(7) 0.257(5) 0.07(2) Uiso 1 1 d . . . . .
 HC H 0.564(6) 0.410(5) 0.182(4) 0.040(17) Uiso 1 1 d . . . . .
 HD H 0.452(5) 0.795(5) 0.282(3) 0.031(14) Uiso 1 1 d . . . . .
 HE H 0.655(6) 0.373(5) 0.861(4) 0.037(16) Uiso 1 1 d . . . . .
 HF H 0.755(5) 0.434(5) 0.765(4) 0.033(15) Uiso 1 1 d . . . . .
 HG H 0.306(7) 0.490(6) 0.724(4) 0.05(2) Uiso 1 1 d . . . . .
 HH H 0.431(8) 0.594(7) 0.089(5) 0.07(3) Uiso 1 1 d . . . . .
 HI H 0.204(6) 0.534(6) 0.032(4) 0.045(18) Uiso 1 1 d . . . . .
 HJ H 0.575(7) 0.379(6) 0.581(5) 0.06(2) Uiso 1 1 d . . . . .
 HK H 0.226(6) 0.474(5) 0.291(4) 0.041(17) Uiso 1 1 d . . . . .
 HL H 0.392(6) 0.280(5) 0.778(4) 0.038(16) Uiso 1 1 d . . . . .
 HM H 0.360(7) 0.114(7) 0.652(5) 0.06(2) Uiso 1 1 d . . . . .
 HN H 0.073(7) 0.438(6) 0.148(5) 0.06(2) Uiso 1 1 d . . . . .
 HO H 0.507(8) 0.197(7) 0.531(5) 0.08(3) 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
 Al7 N4 1.905(4) . ?
 Al7 N5 1.821(4) . ?
 Al7 H 1.59(7) . ?
 Al7 HG 1.41(7) . ?
 Al4 N3 1.903(4) . ?
 Al4 N2 1.816(4) . ?
 Al4 HB 1.53(8) . ?
 Al4 HC 1.55(7) . ?
 Al1 N3 1.963(4) . ?
 Al1 N1 1.963(4) . ?
 Al1 HH 1.62(9) . ?
 Al1 HI 1.50(7) . ?
 Al2 N3 1.956(4) . ?
 Al2 N1 1.977(4) . ?
 Al2 HK 1.57(6) . ?
 Al2 HN 1.60(8) . ?
 Al3 N1 1.902(4) . ?
 Al3 N2 1.815(4) . ?
 Al3 HA 1.52(5) . ?
 Al3 HD 1.61(6) . ?
 Al5 N4 1.966(4) . ?
 Al5 N6 1.954(4) . ?
 Al5 HJ 1.40(8) . ?
 Al5 HO 1.39(9) . ?
 Al6 N4 1.974(4) . ?
 Al6 N6 1.968(5) . ?
 Al6 HL 1.56(6) . ?
 Al6 HM 1.48(8) . ?
 Al8 N5 1.809(4) . ?
 Al8 N6 1.902(4) . ?
 Al8 HE 1.63(6) . ?
 Al8 HF 1.54(6) . ?
 O3 C65 1.443(9) . ?
 O3 C63 1.429(8) . ?
 O3 Li2 1.911(10) . ?
 N3 C19 1.448(6) . ?
 N4 C28 1.450(6) . ?
 O6 C77 1.447(8) . ?
 O6 C75 1.445(8) . ?
 O6 Li3 1.900(10) . ?
 N1 C1 1.437(6) . ?
 O4 C67 1.422(7) . ?
 O4 C69 1.435(8) . ?
 O4 Li2 1.911(10) . ?
 N5 C37 1.427(6) . ?
 O7 C81 1.401(8) . ?
 O7 C79 1.424(9) . ?
 O7 Li4 1.900(12) . ?
 N6 C46 1.450(6) . ?
 O5 C73 1.428(11) . ?
 O5 C71 1.442(12) . ?
 O5 Li3 1.937(11) . ?
 O1 C57 1.446(10) . ?
 O1 C55 1.382(11) . ?
 O1 Li1 1.886(14) . ?
 N2 C10 1.428(6) . ?
 C2 C1 1.422(7) . ?
 C2 C4 1.393(7) . ?
 C2 C3 1.506(7) . ?
 C1 C8 1.413(7) . ?
 C20 C19 1.418(7) . ?
 C20 C22 1.400(7) . ?
 C20 C21 1.493(8) . ?
 C10 C11 1.414(7) . ?
 C10 C17 1.409(7) . ?
 C37 C38 1.403(7) . ?
 C37 C44 1.414(7) . ?
 C35 C28 1.405(7) . ?
 C35 C36 1.506(8) . ?
 C35 C34 1.394(8) . ?
 C26 C25 1.387(7) . ?
 C26 C19 1.426(7) . ?
 C26 C27 1.505(8) . ?
 C28 C29 1.413(7) . ?
 C25 H25 0.9500 . ?
 C25 C23 1.385(9) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.390(9) . ?
 C53 C46 1.417(7) . ?
 C53 C54 1.498(8) . ?
 C53 C52 1.382(8) . ?
 O2 C61 1.563(14) . ?
 O2 C59 1.369(13) . ?
 O2 Li1 1.930(15) . ?
 C29 C31 1.392(8) . ?
 C29 C30 1.507(8) . ?
 C11 C13 1.404(8) . ?
 C11 C12 1.501(8) . ?
 C8 C9 1.511(8) . ?
 C8 C7 1.400(7) . ?
 C38 C39 1.506(7) . ?
 C38 C40 1.393(7) . ?
 C46 C47 1.411(7) . ?
 C22 H22 0.9500 . ?
 C22 C23 1.367(9) . ?
 C16 H16 0.9500 . ?
 C16 C14 1.372(10) . ?
 C16 C17 1.410(8) . ?
 C23 C24 1.512(8) . ?
 C3 H3A 0.9800 . ?
 C3 H3B 0.9800 . ?
 C3 H3C 0.9800 . ?
 C14 C13 1.371(9) . ?
 C14 C15 1.525(9) . ?
 C17 C18 1.501(8) . ?
 C9 H9A 0.9800 . ?
 C9 H9B 0.9800 . ?
 C9 H9C 0.9800 . ?
 C39 H39A 0.9800 . ?
 C39 H39B 0.9800 . ?
 C39 H39C 0.9800 . ?
 C5 C7 1.381(9) . ?
 C5 C6 1.514(8) . ?
 C27 H27A 0.9800 . ?
 C27 H27B 0.9800 . ?
 C27 H27C 0.9800 . ?
 C77 H77A 0.9900 . ?
 C77 H77B 0.9900 . ?
 C77 C78 1.492(12) . ?
 C67 H67A 0.9900 . ?
 C67 H67B 0.9900 . ?
 C67 C68 1.508(11) . ?
 C45 H45A 0.9800 . ?
 C45 H45B 0.9800 . ?
 C45 H45C 0.9800 . ?
 C45 C44 1.502(8) . ?
 C47 C48 1.497(7) . ?
 C47 C49 1.394(7) . ?
 C36 H36A 0.9800 . ?
 C36 H36B 0.9800 . ?
 C36 H36C 0.9800 . ?
 O8 C85 1.474(12) . ?
 O8 C83 1.431(12) . ?
 O8 Li4 1.929(12) . ?
 C54 H54A 0.9800 . ?
 C54 H54B 0.9800 . ?
 C54 H54C 0.9800 . ?
 C31 H31 0.9500 . ?
 C31 C32 1.368(10) . ?
 C44 C43 1.411(8) . ?
 C32 C33 1.507(8) . ?
 C32 C34 1.402(9) . ?
 C52 H52 0.9500 . ?
 C52 C50 1.368(9) . ?
 C48 H48A 0.9800 . ?
 C48 H48B 0.9800 . ?
 C48 H48C 0.9800 . ?
 C7 H7 0.9500 . ?
 C50 C49 1.371(9) . ?
 C50 C51 1.526(8) . ?
 C18 H18A 0.9800 . ?
 C18 H18B 0.9800 . ?
 C18 H18C 0.9800 . ?
 C21 H21A 0.9800 . ?
 C21 H21B 0.9800 . ?
 C21 H21C 0.9800 . ?
 C13 H13 0.9500 . ?
 C49 H49 0.9500 . ?
 C41 C43 1.370(10) . ?
 C41 C40 1.388(9) . ?
 C41 C42 1.513(8) . ?
 C12 H12A 0.9800 . ?
 C12 H12B 0.9800 . ?
 C12 H12C 0.9800 . ?
 C33 H33A 0.9800 . ?
 C33 H33B 0.9800 . ?
 C33 H33C 0.9800 . ?
 C43 H43 0.9500 . ?
 C40 H40 0.9500 . ?
 C34 H34 0.9500 . ?
 C6 H6A 0.9800 . ?
 C6 H6B 0.9800 . ?
 C6 H6C 0.9800 . ?
 C78 H78A 0.9800 . ?
 C78 H78B 0.9800 . ?
 C78 H78C 0.9800 . ?
 C30 H30A 0.9800 . ?
 C30 H30B 0.9800 . ?
 C30 H30C 0.9800 . ?
 C81 H81A 0.9900 . ?
 C81 H81B 0.9900 . ?
 C81 C82 1.507(12) . ?
 C73 H73A 0.9900 . ?
 C73 H73B 0.9900 . ?
 C73 C74 1.476(17) . ?
 C65 H65A 0.9900 . ?
 C65 H65B 0.9900 . ?
 C65 C66 1.482(14) . ?
 C79 H79A 0.9900 . ?
 C79 H79B 0.9900 . ?
 C79 C80 1.444(16) . ?
 C24 H24A 0.9800 . ?
 C24 H24B 0.9800 . ?
 C24 H24C 0.9800 . ?
 C82 H82A 0.9800 . ?
 C82 H82B 0.9800 . ?
 C82 H82C 0.9800 . ?
 C63 H63A 0.9900 . ?
 C63 H63B 0.9900 . ?
 C63 C64 1.480(15) . ?
 C15 H15A 0.9800 . ?
 C15 H15B 0.9800 . ?
 C15 H15C 0.9800 . ?
 C66 H66A 0.9800 . ?
 C66 H66B 0.9800 . ?
 C66 H66C 0.9800 . ?
 C74 H74A 0.9800 . ?
 C74 H74B 0.9800 . ?
 C74 H74C 0.9800 . ?
 C75 H75A 0.9900 . ?
 C75 H75B 0.9900 . ?
 C75 C76 1.464(11) . ?
 C42 H42A 0.9800 . ?
 C42 H42B 0.9800 . ?
 C42 H42C 0.9800 . ?
 C69 H69A 0.9900 . ?
 C69 H69B 0.9900 . ?
 C69 C70 1.549(13) . ?
 C51 H51A 0.9800 . ?
 C51 H51B 0.9800 . ?
 C51 H51C 0.9800 . ?
 C85 H85A 0.9900 . ?
 C85 H85B 0.9900 . ?
 C85 C86 1.430(15) . ?
 C76 H76A 0.9800 . ?
 C76 H76B 0.9800 . ?
 C76 H76C 0.9800 . ?
 C64 H64A 0.9800 . ?
 C64 H64B 0.9800 . ?
 C64 H64C 0.9800 . ?
 C58 H58A 0.9800 . ?
 C58 H58B 0.9800 . ?
 C58 H58C 0.9800 . ?
 C58 C57 1.375(14) . ?
 C57 H57A 0.9900 . ?
 C57 H57B 0.9900 . ?
 C68 H68A 0.9800 . ?
 C68 H68B 0.9800 . ?
 C68 H68C 0.9800 . ?
 C71 H71A 0.9900 . ?
 C71 H71B 0.9900 . ?
 C71 C72 1.476(19) . ?
 C61 H61A 0.9900 . ?
 C61 H61B 0.9900 . ?
 C61 C62 1.325(18) . ?
 C55 H55A 0.9900 . ?
 C55 H55B 0.9900 . ?
 C55 C56 1.523(14) . ?
 C56 H56A 0.9800 . ?
 C56 H56B 0.9800 . ?
 C56 H56C 0.9800 . ?
 C84 H84A 0.9800 . ?
 C84 H84B 0.9800 . ?
 C84 H84C 0.9800 . ?
 C84 C83 1.434(16) . ?
 C59 H59A 0.9900 . ?
 C59 H59B 0.9900 . ?
 C59 C60 1.50(2) . ?
 C83 H83A 0.9900 . ?
 C83 H83B 0.9900 . ?
 C70 H70A 0.9800 . ?
 C70 H70B 0.9800 . ?
 C70 H70C 0.9800 . ?
 C60 H60A 0.9800 . ?
 C60 H60B 0.9800 . ?
 C60 H60C 0.9800 . ?
 C62 H62A 0.9800 . ?
 C62 H62B 0.9800 . ?
 C62 H62C 0.9800 . ?
 C86 H86A 0.9800 . ?
 C86 H86B 0.9800 . ?
 C86 H86C 0.9800 . ?
 C72 H72A 0.9800 . ?
 C72 H72B 0.9800 . ?
 C72 H72C 0.9800 . ?
 C80 H80A 0.9800 . ?
 C80 H80B 0.9800 . ?
 C80 H80C 0.9800 . ?
 Li2 HB 1.90(8) . ?
 Li2 HC 1.91(7) . ?
 Li4 HE 2.12(7) . ?
 Li4 HF 2.10(6) . ?
 Li3 H 1.91(7) . ?
 Li3 HG 2.08(7) . ?
 Li1 HA 1.98(5) . ?
 Li1 HD 2.03(6) . ?

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
 N4 Al7 H 121(3) . . ?
 N4 Al7 HG 119(3) . . ?
 N5 Al7 N4 107.18(19) . . ?
 N5 Al7 H 107(3) . . ?
 N5 Al7 HG 109(3) . . ?
 H Al7 HG 94(4) . . ?
 N3 Al4 HB 110(3) . . ?
 N3 Al4 HC 119(2) . . ?
 N2 Al4 N3 107.20(18) . . ?
 N2 Al4 HB 120(3) . . ?
 N2 Al4 HC 112(2) . . ?
 HB Al4 HC 89(4) . . ?
 N3 Al1 HH 115(3) . . ?
 N3 Al1 HI 113(3) . . ?
 N1 Al1 N3 89.05(17) . . ?
 N1 Al1 HH 116(3) . . ?
 N1 Al1 HI 104(3) . . ?
 HH Al1 HI 116(4) . . ?
 N3 Al2 N1 88.86(17) . . ?
 N3 Al2 HK 113(2) . . ?
 N3 Al2 HN 107(3) . . ?
 N1 Al2 HK 115(2) . . ?
 N1 Al2 HN 113(3) . . ?
 HK Al2 HN 117(4) . . ?
 N1 Al3 HA 110(2) . . ?
 N1 Al3 HD 112(2) . . ?
 N2 Al3 N1 107.49(18) . . ?
 N2 Al3 HA 116(2) . . ?
 N2 Al3 HD 114(2) . . ?
 HA Al3 HD 97(3) . . ?
 N4 Al5 HJ 113(3) . . ?
 N4 Al5 HO 115(4) . . ?
 N6 Al5 N4 89.35(18) . . ?
 N6 Al5 HJ 114(3) . . ?
 N6 Al5 HO 109(4) . . ?
 HJ Al5 HO 114(5) . . ?
 N4 Al6 HL 110(2) . . ?
 N4 Al6 HM 107(3) . . ?
 N6 Al6 N4 88.73(18) . . ?
 N6 Al6 HL 110(2) . . ?
 N6 Al6 HM 114(3) . . ?
 HL Al6 HM 122(4) . . ?
 N5 Al8 N6 106.8(2) . . ?
 N5 Al8 HE 114(2) . . ?
 N5 Al8 HF 112(2) . . ?
 N6 Al8 HE 109(2) . . ?
 N6 Al8 HF 110(2) . . ?
 HE Al8 HF 105(3) . . ?
 C65 O3 Li2 118.9(6) . . ?
 C63 O3 C65 113.6(6) . . ?
 C63 O3 Li2 119.5(5) . . ?
 Al4 N3 Al1 106.2(2) . . ?
 Al4 N3 Al2 109.12(19) . . ?
 Al2 N3 Al1 86.47(17) . . ?
 C19 N3 Al4 111.6(3) . . ?
 C19 N3 Al1 121.7(3) . . ?
 C19 N3 Al2 118.9(3) . . ?
 Al7 N4 Al5 107.1(2) . . ?
 Al7 N4 Al6 107.20(19) . . ?
 Al5 N4 Al6 85.94(17) . . ?
 C28 N4 Al7 114.2(3) . . ?
 C28 N4 Al5 120.0(3) . . ?
 C28 N4 Al6 118.6(3) . . ?
 C77 O6 Li3 119.3(5) . . ?
 C75 O6 C77 114.1(5) . . ?
 C75 O6 Li3 123.9(5) . . ?
 Al1 N1 Al2 85.89(17) . . ?
 Al3 N1 Al1 110.0(2) . . ?
 Al3 N1 Al2 104.29(18) . . ?
 C1 N1 Al1 120.3(3) . . ?
 C1 N1 Al2 121.6(3) . . ?
 C1 N1 Al3 111.5(3) . . ?
 C67 O4 C69 115.8(5) . . ?
 C67 O4 Li2 123.3(5) . . ?
 C69 O4 Li2 116.5(5) . . ?
 Al8 N5 Al7 129.7(2) . . ?
 C37 N5 Al7 116.2(3) . . ?
 C37 N5 Al8 114.0(3) . . ?
 C81 O7 C79 113.0(6) . . ?
 C81 O7 Li4 116.4(6) . . ?
 C79 O7 Li4 127.2(6) . . ?
 Al5 N6 Al6 86.40(19) . . ?
 Al8 N6 Al5 108.4(2) . . ?
 Al8 N6 Al6 107.0(2) . . ?
 C46 N6 Al5 123.0(3) . . ?
 C46 N6 Al6 122.2(3) . . ?
 C46 N6 Al8 107.7(3) . . ?
 C73 O5 C71 112.6(8) . . ?
 C73 O5 Li3 119.7(7) . . ?
 C71 O5 Li3 120.6(7) . . ?
 C57 O1 Li1 115.0(7) . . ?
 C55 O1 C57 114.6(7) . . ?
 C55 O1 Li1 129.6(6) . . ?
 Al3 N2 Al4 128.7(2) . . ?
 C10 N2 Al4 119.9(3) . . ?
 C10 N2 Al3 111.4(3) . . ?
 C1 C2 C3 122.5(4) . . ?
 C4 C2 C1 120.2(5) . . ?
 C4 C2 C3 117.3(5) . . ?
 C2 C1 N1 122.1(4) . . ?
 C8 C1 N1 120.7(4) . . ?
 C8 C1 C2 117.2(4) . . ?
 C19 C20 C21 122.4(5) . . ?
 C22 C20 C19 119.8(5) . . ?
 C22 C20 C21 117.8(5) . . ?
 C11 C10 N2 120.3(5) . . ?
 C17 C10 N2 120.8(4) . . ?
 C17 C10 C11 118.9(5) . . ?
 C38 C37 N5 121.2(4) . . ?
 C38 C37 C44 118.5(5) . . ?
 C44 C37 N5 120.3(4) . . ?
 C28 C35 C36 122.6(5) . . ?
 C34 C35 C28 120.3(5) . . ?
 C34 C35 C36 117.1(5) . . ?
 C25 C26 C19 119.5(5) . . ?
 C25 C26 C27 118.2(5) . . ?
 C19 C26 C27 122.3(4) . . ?
 C35 C28 N4 121.2(4) . . ?
 C35 C28 C29 117.4(5) . . ?
 C29 C28 N4 121.5(4) . . ?
 C26 C25 H25 118.3 . . ?
 C23 C25 C26 123.4(6) . . ?
 C23 C25 H25 118.3 . . ?
 C2 C4 H4 118.8 . . ?
 C5 C4 C2 122.5(5) . . ?
 C5 C4 H4 118.8 . . ?
 C46 C53 C54 122.8(5) . . ?
 C52 C53 C46 119.1(5) . . ?
 C52 C53 C54 118.1(5) . . ?
 C61 O2 Li1 121.8(8) . . ?
 C59 O2 C61 113.1(9) . . ?
 C59 O2 Li1 123.9(9) . . ?
 C20 C19 N3 121.3(4) . . ?
 C20 C19 C26 117.1(4) . . ?
 C26 C19 N3 121.6(4) . . ?
 C28 C29 C30 122.8(5) . . ?
 C31 C29 C28 120.0(5) . . ?
 C31 C29 C30 117.1(5) . . ?
 C10 C11 C12 120.5(5) . . ?
 C13 C11 C10 118.3(5) . . ?
 C13 C11 C12 121.1(5) . . ?
 C1 C8 C9 122.7(5) . . ?
 C7 C8 C1 120.1(5) . . ?
 C7 C8 C9 117.2(5) . . ?
 C37 C38 C39 120.6(4) . . ?
 C40 C38 C37 119.9(5) . . ?
 C40 C38 C39 119.5(5) . . ?
 C53 C46 N6 121.6(4) . . ?
 C47 C46 N6 121.2(4) . . ?
 C47 C46 C53 117.2(5) . . ?
 C20 C22 H22 118.4 . . ?
 C23 C22 C20 123.3(5) . . ?
 C23 C22 H22 118.4 . . ?
 C14 C16 H16 119.1 . . ?
 C14 C16 C17 121.8(6) . . ?
 C17 C16 H16 119.1 . . ?
 C25 C23 C24 120.9(6) . . ?
 C22 C23 C25 116.7(5) . . ?
 C22 C23 C24 122.3(6) . . ?
 C2 C3 H3A 109.5 . . ?
 C2 C3 H3B 109.5 . . ?
 C2 C3 H3C 109.5 . . ?
 H3A C3 H3B 109.5 . . ?
 H3A C3 H3C 109.5 . . ?
 H3B C3 H3C 109.5 . . ?
 C16 C14 C15 120.6(6) . . ?
 C13 C14 C16 118.1(5) . . ?
 C13 C14 C15 121.3(7) . . ?
 C10 C17 C16 119.5(5) . . ?
 C10 C17 C18 120.5(5) . . ?
 C16 C17 C18 120.0(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 . . ?
 C38 C39 H39A 109.5 . . ?
 C38 C39 H39B 109.5 . . ?
 C38 C39 H39C 109.5 . . ?
 H39A C39 H39B 109.5 . . ?
 H39A C39 H39C 109.5 . . ?
 H39B C39 H39C 109.5 . . ?
 C4 C5 C6 120.8(6) . . ?
 C7 C5 C4 117.1(5) . . ?
 C7 C5 C6 122.1(6) . . ?
 C26 C27 H27A 109.5 . . ?
 C26 C27 H27B 109.5 . . ?
 C26 C27 H27C 109.5 . . ?
 H27A C27 H27B 109.5 . . ?
 H27A C27 H27C 109.5 . . ?
 H27B C27 H27C 109.5 . . ?
 O6 C77 H77A 109.4 . . ?
 O6 C77 H77B 109.4 . . ?
 O6 C77 C78 111.0(7) . . ?
 H77A C77 H77B 108.0 . . ?
 C78 C77 H77A 109.4 . . ?
 C78 C77 H77B 109.4 . . ?
 O4 C67 H67A 109.2 . . ?
 O4 C67 H67B 109.2 . . ?
 O4 C67 C68 112.1(6) . . ?
 H67A C67 H67B 107.9 . . ?
 C68 C67 H67A 109.2 . . ?
 C68 C67 H67B 109.2 . . ?
 H45A C45 H45B 109.5 . . ?
 H45A C45 H45C 109.5 . . ?
 H45B C45 H45C 109.5 . . ?
 C44 C45 H45A 109.5 . . ?
 C44 C45 H45B 109.5 . . ?
 C44 C45 H45C 109.5 . . ?
 C46 C47 C48 122.2(5) . . ?
 C49 C47 C46 120.2(5) . . ?
 C49 C47 C48 117.6(5) . . ?
 C35 C36 H36A 109.5 . . ?
 C35 C36 H36B 109.5 . . ?
 C35 C36 H36C 109.5 . . ?
 H36A C36 H36B 109.5 . . ?
 H36A C36 H36C 109.5 . . ?
 H36B C36 H36C 109.5 . . ?
 C85 O8 Li4 117.6(7) . . ?
 C83 O8 C85 111.4(7) . . ?
 C83 O8 Li4 130.9(8) . . ?
 C53 C54 H54A 109.5 . . ?
 C53 C54 H54B 109.5 . . ?
 C53 C54 H54C 109.5 . . ?
 H54A C54 H54B 109.5 . . ?
 H54A C54 H54C 109.5 . . ?
 H54B C54 H54C 109.5 . . ?
 C29 C31 H31 118.5 . . ?
 C32 C31 C29 123.0(6) . . ?
 C32 C31 H31 118.5 . . ?
 C37 C44 C45 121.0(5) . . ?
 C43 C44 C37 119.1(5) . . ?
 C43 C44 C45 119.9(5) . . ?
 C31 C32 C33 123.6(7) . . ?
 C31 C32 C34 116.9(5) . . ?
 C34 C32 C33 119.5(6) . . ?
 C53 C52 H52 117.9 . . ?
 C50 C52 C53 124.2(5) . . ?
 C50 C52 H52 117.9 . . ?
 C47 C48 H48A 109.5 . . ?
 C47 C48 H48B 109.5 . . ?
 C47 C48 H48C 109.5 . . ?
 H48A C48 H48B 109.5 . . ?
 H48A C48 H48C 109.5 . . ?
 H48B C48 H48C 109.5 . . ?
 C8 C7 H7 118.7 . . ?
 C5 C7 C8 122.6(5) . . ?
 C5 C7 H7 118.7 . . ?
 C52 C50 C49 116.6(5) . . ?
 C52 C50 C51 121.8(6) . . ?
 C49 C50 C51 121.6(6) . . ?
 C17 C18 H18A 109.5 . . ?
 C17 C18 H18B 109.5 . . ?
 C17 C18 H18C 109.5 . . ?
 H18A C18 H18B 109.5 . . ?
 H18A C18 H18C 109.5 . . ?
 H18B C18 H18C 109.5 . . ?
 C20 C21 H21A 109.5 . . ?
 C20 C21 H21B 109.5 . . ?
 C20 C21 H21C 109.5 . . ?
 H21A C21 H21B 109.5 . . ?
 H21A C21 H21C 109.5 . . ?
 H21B C21 H21C 109.5 . . ?
 C11 C13 H13 118.4 . . ?
 C14 C13 C11 123.3(6) . . ?
 C14 C13 H13 118.4 . . ?
 C47 C49 H49 118.7 . . ?
 C50 C49 C47 122.5(6) . . ?
 C50 C49 H49 118.7 . . ?
 C43 C41 C40 117.7(5) . . ?
 C43 C41 C42 120.0(6) . . ?
 C40 C41 C42 122.3(7) . . ?
 C11 C12 H12A 109.5 . . ?
 C11 C12 H12B 109.5 . . ?
 C11 C12 H12C 109.5 . . ?
 H12A C12 H12B 109.5 . . ?
 H12A C12 H12C 109.5 . . ?
 H12B C12 H12C 109.5 . . ?
 C32 C33 H33A 109.5 . . ?
 C32 C33 H33B 109.5 . . ?
 C32 C33 H33C 109.5 . . ?
 H33A C33 H33B 109.5 . . ?
 H33A C33 H33C 109.5 . . ?
 H33B C33 H33C 109.5 . . ?
 C44 C43 H43 118.8 . . ?
 C41 C43 C44 122.4(5) . . ?
 C41 C43 H43 118.8 . . ?
 C38 C40 H40 118.9 . . ?
 C41 C40 C38 122.3(6) . . ?
 C41 C40 H40 118.9 . . ?
 C35 C34 C32 121.9(6) . . ?
 C35 C34 H34 119.0 . . ?
 C32 C34 H34 119.0 . . ?
 C5 C6 H6A 109.5 . . ?
 C5 C6 H6B 109.5 . . ?
 C5 C6 H6C 109.5 . . ?
 H6A C6 H6B 109.5 . . ?
 H6A C6 H6C 109.5 . . ?
 H6B C6 H6C 109.5 . . ?
 C77 C78 H78A 109.5 . . ?
 C77 C78 H78B 109.5 . . ?
 C77 C78 H78C 109.5 . . ?
 H78A C78 H78B 109.5 . . ?
 H78A C78 H78C 109.5 . . ?
 H78B C78 H78C 109.5 . . ?
 C29 C30 H30A 109.5 . . ?
 C29 C30 H30B 109.5 . . ?
 C29 C30 H30C 109.5 . . ?
 H30A C30 H30B 109.5 . . ?
 H30A C30 H30C 109.5 . . ?
 H30B C30 H30C 109.5 . . ?
 O7 C81 H81A 109.2 . . ?
 O7 C81 H81B 109.2 . . ?
 O7 C81 C82 111.8(7) . . ?
 H81A C81 H81B 107.9 . . ?
 C82 C81 H81A 109.2 . . ?
 C82 C81 H81B 109.2 . . ?
 O5 C73 H73A 109.9 . . ?
 O5 C73 H73B 109.9 . . ?
 O5 C73 C74 108.9(7) . . ?
 H73A C73 H73B 108.3 . . ?
 C74 C73 H73A 109.9 . . ?
 C74 C73 H73B 109.9 . . ?
 O3 C65 H65A 109.8 . . ?
 O3 C65 H65B 109.8 . . ?
 O3 C65 C66 109.5(6) . . ?
 H65A C65 H65B 108.2 . . ?
 C66 C65 H65A 109.8 . . ?
 C66 C65 H65B 109.8 . . ?
 O7 C79 H79A 109.5 . . ?
 O7 C79 H79B 109.5 . . ?
 O7 C79 C80 110.9(9) . . ?
 H79A C79 H79B 108.1 . . ?
 C80 C79 H79A 109.5 . . ?
 C80 C79 H79B 109.5 . . ?
 C23 C24 H24A 109.5 . . ?
 C23 C24 H24B 109.5 . . ?
 C23 C24 H24C 109.5 . . ?
 H24A C24 H24B 109.5 . . ?
 H24A C24 H24C 109.5 . . ?
 H24B C24 H24C 109.5 . . ?
 C81 C82 H82A 109.5 . . ?
 C81 C82 H82B 109.5 . . ?
 C81 C82 H82C 109.5 . . ?
 H82A C82 H82B 109.5 . . ?
 H82A C82 H82C 109.5 . . ?
 H82B C82 H82C 109.5 . . ?
 O3 C63 H63A 109.7 . . ?
 O3 C63 H63B 109.7 . . ?
 O3 C63 C64 109.9(7) . . ?
 H63A C63 H63B 108.2 . . ?
 C64 C63 H63A 109.7 . . ?
 C64 C63 H63B 109.7 . . ?
 C14 C15 H15A 109.5 . . ?
 C14 C15 H15B 109.5 . . ?
 C14 C15 H15C 109.5 . . ?
 H15A C15 H15B 109.5 . . ?
 H15A C15 H15C 109.5 . . ?
 H15B C15 H15C 109.5 . . ?
 C65 C66 H66A 109.5 . . ?
 C65 C66 H66B 109.5 . . ?
 C65 C66 H66C 109.5 . . ?
 H66A C66 H66B 109.5 . . ?
 H66A C66 H66C 109.5 . . ?
 H66B C66 H66C 109.5 . . ?
 C73 C74 H74A 109.5 . . ?
 C73 C74 H74B 109.5 . . ?
 C73 C74 H74C 109.5 . . ?
 H74A C74 H74B 109.5 . . ?
 H74A C74 H74C 109.5 . . ?
 H74B C74 H74C 109.5 . . ?
 O6 C75 H75A 109.0 . . ?
 O6 C75 H75B 109.0 . . ?
 O6 C75 C76 113.0(6) . . ?
 H75A C75 H75B 107.8 . . ?
 C76 C75 H75A 109.0 . . ?
 C76 C75 H75B 109.0 . . ?
 C41 C42 H42A 109.5 . . ?
 C41 C42 H42B 109.5 . . ?
 C41 C42 H42C 109.5 . . ?
 H42A C42 H42B 109.5 . . ?
 H42A C42 H42C 109.5 . . ?
 H42B C42 H42C 109.5 . . ?
 O4 C69 H69A 109.5 . . ?
 O4 C69 H69B 109.5 . . ?
 O4 C69 C70 110.7(7) . . ?
 H69A C69 H69B 108.1 . . ?
 C70 C69 H69A 109.5 . . ?
 C70 C69 H69B 109.5 . . ?
 C50 C51 H51A 109.5 . . ?
 C50 C51 H51B 109.5 . . ?
 C50 C51 H51C 109.5 . . ?
 H51A C51 H51B 109.5 . . ?
 H51A C51 H51C 109.5 . . ?
 H51B C51 H51C 109.5 . . ?
 O8 C85 H85A 109.0 . . ?
 O8 C85 H85B 109.0 . . ?
 H85A C85 H85B 107.8 . . ?
 C86 C85 O8 112.7(8) . . ?
 C86 C85 H85A 109.0 . . ?
 C86 C85 H85B 109.0 . . ?
 C75 C76 H76A 109.5 . . ?
 C75 C76 H76B 109.5 . . ?
 C75 C76 H76C 109.5 . . ?
 H76A C76 H76B 109.5 . . ?
 H76A C76 H76C 109.5 . . ?
 H76B C76 H76C 109.5 . . ?
 C63 C64 H64A 109.5 . . ?
 C63 C64 H64B 109.5 . . ?
 C63 C64 H64C 109.5 . . ?
 H64A C64 H64B 109.5 . . ?
 H64A C64 H64C 109.5 . . ?
 H64B C64 H64C 109.5 . . ?
 H58A C58 H58B 109.5 . . ?
 H58A C58 H58C 109.5 . . ?
 H58B C58 H58C 109.5 . . ?
 C57 C58 H58A 109.5 . . ?
 C57 C58 H58B 109.5 . . ?
 C57 C58 H58C 109.5 . . ?
 O1 C57 H57A 109.2 . . ?
 O1 C57 H57B 109.2 . . ?
 C58 C57 O1 112.0(8) . . ?
 C58 C57 H57A 109.2 . . ?
 C58 C57 H57B 109.2 . . ?
 H57A C57 H57B 107.9 . . ?
 C67 C68 H68A 109.5 . . ?
 C67 C68 H68B 109.5 . . ?
 C67 C68 H68C 109.5 . . ?
 H68A C68 H68B 109.5 . . ?
 H68A C68 H68C 109.5 . . ?
 H68B C68 H68C 109.5 . . ?
 O5 C71 H71A 109.6 . . ?
 O5 C71 H71B 109.6 . . ?
 O5 C71 C72 110.2(8) . . ?
 H71A C71 H71B 108.1 . . ?
 C72 C71 H71A 109.6 . . ?
 C72 C71 H71B 109.6 . . ?
 O2 C61 H61A 108.5 . . ?
 O2 C61 H61B 108.5 . . ?
 H61A C61 H61B 107.5 . . ?
 C62 C61 O2 114.9(13) . . ?
 C62 C61 H61A 108.5 . . ?
 C62 C61 H61B 108.5 . . ?
 O1 C55 H55A 109.4 . . ?
 O1 C55 H55B 109.4 . . ?
 O1 C55 C56 111.0(8) . . ?
 H55A C55 H55B 108.0 . . ?
 C56 C55 H55A 109.4 . . ?
 C56 C55 H55B 109.4 . . ?
 C55 C56 H56A 109.5 . . ?
 C55 C56 H56B 109.5 . . ?
 C55 C56 H56C 109.5 . . ?
 H56A C56 H56B 109.5 . . ?
 H56A C56 H56C 109.5 . . ?
 H56B C56 H56C 109.5 . . ?
 H84A C84 H84B 109.5 . . ?
 H84A C84 H84C 109.5 . . ?
 H84B C84 H84C 109.5 . . ?
 C83 C84 H84A 109.5 . . ?
 C83 C84 H84B 109.5 . . ?
 C83 C84 H84C 109.5 . . ?
 O2 C59 H59A 109.2 . . ?
 O2 C59 H59B 109.2 . . ?
 O2 C59 C60 111.9(10) . . ?
 H59A C59 H59B 107.9 . . ?
 C60 C59 H59A 109.2 . . ?
 C60 C59 H59B 109.2 . . ?
 O8 C83 C84 108.0(8) . . ?
 O8 C83 H83A 110.1 . . ?
 O8 C83 H83B 110.1 . . ?
 C84 C83 H83A 110.1 . . ?
 C84 C83 H83B 110.1 . . ?
 H83A C83 H83B 108.4 . . ?
 C69 C70 H70A 109.5 . . ?
 C69 C70 H70B 109.5 . . ?
 C69 C70 H70C 109.5 . . ?
 H70A C70 H70B 109.5 . . ?
 H70A C70 H70C 109.5 . . ?
 H70B C70 H70C 109.5 . . ?
 C59 C60 H60A 109.5 . . ?
 C59 C60 H60B 109.5 . . ?
 C59 C60 H60C 109.5 . . ?
 H60A C60 H60B 109.5 . . ?
 H60A C60 H60C 109.5 . . ?
 H60B C60 H60C 109.5 . . ?
 C61 C62 H62A 109.5 . . ?
 C61 C62 H62B 109.5 . . ?
 C61 C62 H62C 109.5 . . ?
 H62A C62 H62B 109.5 . . ?
 H62A C62 H62C 109.5 . . ?
 H62B C62 H62C 109.5 . . ?
 C85 C86 H86A 109.5 . . ?
 C85 C86 H86B 109.5 . . ?
 C85 C86 H86C 109.5 . . ?
 H86A C86 H86B 109.5 . . ?
 H86A C86 H86C 109.5 . . ?
 H86B C86 H86C 109.5 . . ?
 C71 C72 H72A 109.5 . . ?
 C71 C72 H72B 109.5 . . ?
 C71 C72 H72C 109.5 . . ?
 H72A C72 H72B 109.5 . . ?
 H72A C72 H72C 109.5 . . ?
 H72B C72 H72C 109.5 . . ?
 C79 C80 H80A 109.5 . . ?
 C79 C80 H80B 109.5 . . ?
 C79 C80 H80C 109.5 . . ?
 H80A C80 H80B 109.5 . . ?
 H80A C80 H80C 109.5 . . ?
 H80B C80 H80C 109.5 . . ?
 O3 Li2 O4 110.2(5) . . ?
 O3 Li2 HB 118(3) . . ?
 O3 Li2 HC 108(2) . . ?
 O4 Li2 HB 120(3) . . ?
 O4 Li2 HC 126(2) . . ?
 HB Li2 HC 69(3) . . ?
 O7 Li4 O8 110.2(5) . . ?
 O7 Li4 HE 112.4(18) . . ?
 O7 Li4 HF 107.2(18) . . ?
 O8 Li4 HE 121.8(19) . . ?
 O8 Li4 HF 127.1(18) . . ?
 HE Li4 HF 73(2) . . ?
 O6 Li3 O5 109.9(5) . . ?
 O6 Li3 H 113(2) . . ?
 O6 Li3 HG 113(2) . . ?
 O5 Li3 H 124(2) . . ?
 O5 Li3 HG 124(2) . . ?
 H Li3 HG 66(3) . . ?
 O1 Li1 O2 114.1(5) . . ?
 O1 Li1 HA 120.5(17) . . ?
 O1 Li1 HD 115.3(18) . . ?
 O2 Li1 HA 102.6(16) . . ?
 O2 Li1 HD 124.5(18) . . ?
 HA Li1 HD 72(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
 Al7 N4 C28 C35 88.8(5) . . . . ?
 Al7 N4 C28 C29 -90.8(5) . . . . ?
 Al7 N5 C37 C38 -86.3(5) . . . . ?
 Al7 N5 C37 C44 93.8(5) . . . . ?
 Al4 N3 C19 C20 -90.5(5) . . . . ?
 Al4 N3 C19 C26 88.3(5) . . . . ?
 Al4 N2 C10 C11 93.8(5) . . . . ?
 Al4 N2 C10 C17 -87.8(5) . . . . ?
 Al1 N3 C19 C20 36.2(7) . . . . ?
 Al1 N3 C19 C26 -145.1(4) . . . . ?
 Al1 N1 C1 C2 140.4(4) . . . . ?
 Al1 N1 C1 C8 -40.9(6) . . . . ?
 Al2 N3 C19 C20 141.2(4) . . . . ?
 Al2 N3 C19 C26 -40.1(6) . . . . ?
 Al2 N1 C1 C2 35.1(6) . . . . ?
 Al2 N1 C1 C8 -146.1(4) . . . . ?
 Al3 N1 C1 C2 -88.6(5) . . . . ?
 Al3 N1 C1 C8 90.2(5) . . . . ?
 Al3 N2 C10 C11 -88.7(5) . . . . ?
 Al3 N2 C10 C17 89.7(5) . . . . ?
 Al5 N4 C28 C35 -40.5(6) . . . . ?
 Al5 N4 C28 C29 139.9(4) . . . . ?
 Al5 N6 C46 C53 -141.9(4) . . . . ?
 Al5 N6 C46 C47 39.5(6) . . . . ?
 Al6 N4 C28 C35 -143.4(4) . . . . ?
 Al6 N4 C28 C29 37.1(6) . . . . ?
 Al6 N6 C46 C53 -33.3(6) . . . . ?
 Al6 N6 C46 C47 148.1(4) . . . . ?
 Al8 N5 C37 C38 94.6(5) . . . . ?
 Al8 N5 C37 C44 -85.3(5) . . . . ?
 Al8 N6 C46 C53 91.1(5) . . . . ?
 Al8 N6 C46 C47 -87.5(5) . . . . ?
 N3 Al4 N2 Al3 6.8(3) . . . . ?
 N3 Al4 N2 C10 -176.2(4) . . . . ?
 N4 Al7 N5 Al8 -5.5(3) . . . . ?
 N4 Al7 N5 C37 175.6(3) . . . . ?
 N4 C28 C29 C31 -173.4(5) . . . . ?
 N4 C28 C29 C30 8.7(8) . . . . ?
 N1 Al3 N2 Al4 -12.0(3) . . . . ?
 N1 Al3 N2 C10 170.7(3) . . . . ?
 N1 C1 C8 C9 -4.5(8) . . . . ?
 N1 C1 C8 C7 175.7(5) . . . . ?
 N5 C37 C38 C39 -0.9(8) . . . . ?
 N5 C37 C38 C40 -179.5(5) . . . . ?
 N5 C37 C44 C45 -1.0(8) . . . . ?
 N5 C37 C44 C43 177.6(5) . . . . ?
 N6 Al8 N5 Al7 6.3(3) . . . . ?
 N6 Al8 N5 C37 -174.7(3) . . . . ?
 N6 C46 C47 C48 0.0(8) . . . . ?
 N6 C46 C47 C49 -179.3(5) . . . . ?
 N2 C10 C11 C13 175.0(5) . . . . ?
 N2 C10 C11 C12 -2.8(7) . . . . ?
 N2 C10 C17 C16 -175.6(4) . . . . ?
 N2 C10 C17 C18 4.3(7) . . . . ?
 C2 C1 C8 C9 174.3(5) . . . . ?
 C2 C1 C8 C7 -5.5(7) . . . . ?
 C2 C4 C5 C7 -2.2(9) . . . . ?
 C2 C4 C5 C6 177.5(6) . . . . ?
 C1 C2 C4 C5 -0.8(8) . . . . ?
 C1 C8 C7 C5 2.7(8) . . . . ?
 C20 C22 C23 C25 -0.5(9) . . . . ?
 C20 C22 C23 C24 -179.6(6) . . . . ?
 C10 C11 C13 C14 1.3(9) . . . . ?
 C37 C38 C40 C41 1.5(9) . . . . ?
 C37 C44 C43 C41 2.5(9) . . . . ?
 C35 C28 C29 C31 7.0(7) . . . . ?
 C35 C28 C29 C30 -170.9(5) . . . . ?
 C26 C25 C23 C22 0.5(9) . . . . ?
 C26 C25 C23 C24 179.6(6) . . . . ?
 C28 C35 C34 C32 0.6(8) . . . . ?
 C28 C29 C31 C32 -1.8(9) . . . . ?
 C25 C26 C19 N3 176.4(5) . . . . ?
 C25 C26 C19 C20 -4.8(8) . . . . ?
 C4 C2 C1 N1 -176.7(4) . . . . ?
 C4 C2 C1 C8 4.6(7) . . . . ?
 C4 C5 C7 C8 1.3(9) . . . . ?
 C53 C46 C47 C48 -178.6(5) . . . . ?
 C53 C46 C47 C49 2.0(7) . . . . ?
 C53 C52 C50 C49 0.1(10) . . . . ?
 C53 C52 C50 C51 -179.5(7) . . . . ?
 C19 C20 C22 C23 -2.2(9) . . . . ?
 C19 C26 C25 C23 2.3(9) . . . . ?
 C29 C31 C32 C33 175.9(6) . . . . ?
 C29 C31 C32 C34 -4.1(9) . . . . ?
 C11 C10 C17 C16 2.8(7) . . . . ?
 C11 C10 C17 C18 -177.3(5) . . . . ?
 C38 C37 C44 C45 179.1(5) . . . . ?
 C38 C37 C44 C43 -2.3(8) . . . . ?
 C46 C53 C52 C50 1.6(9) . . . . ?
 C46 C47 C49 C50 -0.4(9) . . . . ?
 C22 C20 C19 N3 -176.4(5) . . . . ?
 C22 C20 C19 C26 4.8(8) . . . . ?
 C16 C14 C13 C11 1.6(9) . . . . ?
 C3 C2 C1 N1 3.3(7) . . . . ?
 C3 C2 C1 C8 -175.5(5) . . . . ?
 C3 C2 C4 C5 179.3(5) . . . . ?
 C14 C16 C17 C10 0.1(8) . . . . ?
 C14 C16 C17 C18 -179.8(5) . . . . ?
 C17 C10 C11 C13 -3.4(7) . . . . ?
 C17 C10 C11 C12 178.8(5) . . . . ?
 C17 C16 C14 C13 -2.3(9) . . . . ?
 C17 C16 C14 C15 176.0(6) . . . . ?
 C9 C8 C7 C5 -177.1(6) . . . . ?
 C39 C38 C40 C41 -177.2(6) . . . . ?
 C27 C26 C25 C23 -178.6(5) . . . . ?
 C27 C26 C19 N3 -2.7(8) . . . . ?
 C27 C26 C19 C20 176.1(5) . . . . ?
 C77 O6 C75 C76 81.6(9) . . . . ?
 C77 O6 Li3 O5 159.0(6) . . . . ?
 C67 O4 C69 C70 -81.9(7) . . . . ?
 C45 C44 C43 C41 -178.9(6) . . . . ?
 C36 C35 C28 N4 -6.0(7) . . . . ?
 C36 C35 C28 C29 173.5(5) . . . . ?
 C36 C35 C34 C32 -179.3(5) . . . . ?
 C54 C53 C46 N6 -1.4(8) . . . . ?
 C54 C53 C46 C47 177.2(5) . . . . ?
 C54 C53 C52 C50 -178.3(6) . . . . ?
 C31 C32 C34 C35 4.7(8) . . . . ?
 C44 C37 C38 C39 179.1(5) . . . . ?
 C44 C37 C38 C40 0.4(8) . . . . ?
 C52 C53 C46 N6 178.8(5) . . . . ?
 C52 C53 C46 C47 -2.6(8) . . . . ?
 C52 C50 C49 C47 -0.7(9) . . . . ?
 C48 C47 C49 C50 -179.8(6) . . . . ?
 C21 C20 C19 N3 4.0(8) . . . . ?
 C21 C20 C19 C26 -174.7(5) . . . . ?
 C21 C20 C22 C23 177.4(6) . . . . ?
 C12 C11 C13 C14 179.0(6) . . . . ?
 C33 C32 C34 C35 -175.3(6) . . . . ?
 C43 C41 C40 C38 -1.4(10) . . . . ?
 C40 C41 C43 C44 -0.6(10) . . . . ?
 C34 C35 C28 N4 174.0(5) . . . . ?
 C34 C35 C28 C29 -6.4(7) . . . . ?
 C6 C5 C7 C8 -178.4(6) . . . . ?
 C30 C29 C31 C32 176.2(6) . . . . ?
 C81 O7 C79 C80 109.6(12) . . . . ?
 C73 O5 C71 C72 -169.4(9) . . . . ?
 C65 O3 C63 C64 -176.5(6) . . . . ?
 C79 O7 C81 C82 79.4(9) . . . . ?
 C63 O3 C65 C66 170.6(7) . . . . ?
 C15 C14 C13 C11 -176.7(6) . . . . ?
 C75 O6 C77 C78 83.4(7) . . . . ?
 C75 O6 Li3 O5 -1.2(9) . . . . ?
 C42 C41 C43 C44 178.4(7) . . . . ?
 C42 C41 C40 C38 179.6(7) . . . . ?
 C69 O4 C67 C68 -77.6(9) . . . . ?
 C51 C50 C49 C47 178.9(6) . . . . ?
 C85 O8 C83 C84 179.7(8) . . . . ?
 C57 O1 C55 C56 150.5(8) . . . . ?
 C57 O1 Li1 O2 -44.5(10) . . . . ?
 C71 O5 C73 C74 174.5(7) . . . . ?
 C61 O2 C59 C60 167.7(9) . . . . ?
 C55 O1 C57 C58 89.5(13) . . . . ?
 C55 O1 Li1 O2 147.0(9) . . . . ?
 C59 O2 C61 C62 70.8(15) . . . . ?
 C83 O8 C85 C86 -171.0(9) . . . . ?
 Li2 O3 C65 C66 -40.5(9) . . . . ?
 Li2 O3 C63 C64 34.9(8) . . . . ?
 Li2 O4 C67 C68 126.9(8) . . . . ?
 Li2 O4 C69 C70 75.3(7) . . . . ?
 Li4 O7 C81 C82 -81.2(8) . . . . ?
 Li4 O7 C79 C80 -92.4(12) . . . . ?
 Li4 O8 C85 C86 5.9(11) . . . . ?
 Li4 O8 C83 C84 3.3(14) . . . . ?
 Li3 O6 C77 C78 -78.7(7) . . . . ?
 Li3 O6 C75 C76 -117.3(8) . . . . ?
 Li3 O5 C73 C74 -34.8(8) . . . . ?
 Li3 O5 C71 C72 40.2(11) . . . . ?
 Li1 O1 C57 C58 -80.8(13) . . . . ?
 Li1 O1 C55 C56 -41.0(14) . . . . ?
 Li1 O2 C61 C62 -120.6(12) . . . . ?
 Li1 O2 C59 C60 -0.7(14) . . . . ?

_olex2_exptl_crystal_mounting_method  'nulon loop'
_olex2_submission_original_sample_id  xstr1630
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.518
_oxdiff_exptl_absorpt_empirical_full_min  0.727
