# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2_Li
_database_code_depnum_ccdc_archive 'CCDC 2096425'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2021-07-14 deposited with the CCDC.	2021-08-12 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/3

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Raul Garcia-Rodriguez'
_cambridge_user_crsid            rg489
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             ?
_cambridge_data_id               DW_B1_0313
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H29 Al Li N3'
_chemical_formula_sum            'C32 H29 Al Li N3'
_chemical_formula_weight         489.50

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'
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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.2250(9)
_cell_length_b                   13.9726(10)
_cell_length_c                   15.8078(12)
_cell_angle_alpha                90
_cell_angle_beta                 91.136(5)
_cell_angle_gamma                90
_cell_volume                     2699.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    5312
_cell_measurement_theta_min      4.22
_cell_measurement_theta_max      65.45

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.836
_shelx_estimated_absorpt_T_min   0.844
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6475
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29543
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_av_R_equivalents  0.1394
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.223
_diffrn_reflns_theta_max         66.648
_diffrn_reflns_theta_full        66.648
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4757
_reflns_number_gt                2834
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.

#===============================================================================
INTENSITY STATISTICS FOR DATASET # 1  DW_B1_0313_0m.hkl
#===============================================================================
 Resolution   #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge  Rsigma
#-------------------------------------------------------------------------------
  Inf - 3.59      76     76    100.0     2.91    101.02   26.95  0.0310  0.0250
 3.59 - 2.34     173    173    100.0     4.32     40.66   29.41  0.0334  0.0241
 2.34 - 1.84     256    256    100.0     5.26     20.79   25.15  0.0376  0.0277
 1.84 - 1.60     248    248    100.0     7.06     13.30   20.28  0.0662  0.0347
 1.60 - 1.45     251    251    100.0     8.92      7.76   15.09  0.1104  0.0481
 1.45 - 1.34     258    258    100.0     8.60      6.96   13.24  0.1224  0.0577
 1.34 - 1.26     254    254    100.0     7.99      5.32    9.73  0.1430  0.0778
 1.26 - 1.20     236    236    100.0     7.58      4.47    8.43  0.1763  0.0955
 1.20 - 1.14     286    287     99.7     7.44      4.10    7.93  0.1873  0.1053
 1.14 - 1.10     214    214    100.0     6.99      4.41    7.86  0.1919  0.1074
 1.10 - 1.06     263    263    100.0     6.69      3.79    6.48  0.2133  0.1288
 1.06 - 1.03     227    227    100.0     6.80      2.96    5.48  0.2757  0.1561
 1.03 - 1.00     245    245    100.0     6.25      2.25    4.31  0.3348  0.2126
 1.00 - 0.97     272    275     98.9     5.48      1.68    3.12  0.4039  0.3029
 0.97 - 0.94     317    317    100.0     5.59      1.51    3.00  0.4031  0.2998
 0.94 - 0.92     244    244    100.0     5.22      1.31    2.57  0.4391  0.3553
 0.92 - 0.90     258    258    100.0     5.03      1.28    2.62  0.4685  0.3608
 0.90 - 0.88     254    254    100.0     4.74      1.15    2.48  0.4940  0.3924
 0.88 - 0.87     161    161    100.0     4.13      0.87    1.71  0.5763  0.5514
 0.87 - 0.85     334    334    100.0     3.69      0.85    1.69  0.5979  0.5513
 0.85 - 0.84     152    163     93.3     2.75      0.80    1.57  0.5415  0.6131
#-------------------------------------------------------------------------------
 0.94 - 0.84    1403   1414     99.2     4.33      1.06    2.15  0.5012  0.4409
  Inf - 0.84    4979   4994     99.7     6.05      7.28    8.64  0.1237  0.0701
#===============================================================================
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0542P)²+0.9309P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00187(19)
_refine_ls_number_reflns         4757
_refine_ls_number_parameters     339
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1415
_refine_ls_wR_factor_gt          0.1172
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.044

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 0.20017(7) 0.22505(6) 0.45704(6) 0.0421(3) Uani 1 1 d . . . . .
Li1 Li 0.2705(4) 0.3788(3) 0.3657(3) 0.0401(11) Uani 1 1 d . . . . .
N1 N 0.17517(17) 0.46966(16) 0.42203(14) 0.0354(6) Uani 1 1 d . . . . .
N3 N 0.42217(19) 0.36148(17) 0.40431(14) 0.0392(6) Uani 1 1 d . . . . .
N2 N 0.2192(2) 0.31896(16) 0.25921(15) 0.0433(6) Uani 1 1 d . . . . .
C1 C 0.1491(3) 0.1123(3) 0.5233(3) 0.0820(13) Uani 1 1 d . . . . .
H1A H 0.076361 0.128872 0.545560 0.098 Uiso 1 1 calc R U . . .
H1B H 0.137525 0.059118 0.482705 0.098 Uiso 1 1 calc R U . . .
C2 C 0.2173(5) 0.0725(4) 0.5974(3) 0.136(2) Uani 1 1 d . . . . .
H2A H 0.182669 0.014313 0.618804 0.204 Uiso 1 1 calc R U . . .
H2B H 0.221822 0.120395 0.642647 0.204 Uiso 1 1 calc R U . . .
H2C H 0.291039 0.057367 0.578280 0.204 Uiso 1 1 calc R U . . .
C11 C 0.1602(2) 0.4433(2) 0.50523(17) 0.0354(7) Uani 1 1 d . . . . .
C12 C 0.1799(2) 0.3459(2) 0.52836(17) 0.0392(7) Uani 1 1 d . . . . .
C13 C 0.1660(3) 0.3268(3) 0.6137(2) 0.0590(9) Uani 1 1 d . . . . .
H13A H 0.178419 0.263141 0.632804 0.071 Uiso 1 1 calc R U . . .
C14 C 0.1347(3) 0.3952(4) 0.6738(2) 0.0749(12) Uani 1 1 d . . . . .
H14A H 0.128701 0.377450 0.731503 0.090 Uiso 1 1 calc R U . . .
C15 C 0.1131(3) 0.4860(3) 0.6498(2) 0.0664(11) Uani 1 1 d . . . . .
H15A H 0.090110 0.531669 0.690272 0.080 Uiso 1 1 calc R U . . .
C16 C 0.1249(2) 0.5130(2) 0.56420(19) 0.0461(8) Uani 1 1 d . . . . .
C17 C 0.1022(2) 0.6060(2) 0.5346(3) 0.0595(10) Uani 1 1 d . . . . .
H17A H 0.077033 0.653393 0.572722 0.071 Uiso 1 1 calc R U . . .
C18 C 0.1158(2) 0.6284(2) 0.4523(3) 0.0575(9) Uani 1 1 d . . . . .
H18A H 0.100143 0.691106 0.432333 0.069 Uiso 1 1 calc R U . . .
C19 C 0.1533(2) 0.5582(2) 0.3966(2) 0.0448(8) Uani 1 1 d . . . . .
C20 C 0.1706(3) 0.5819(2) 0.3051(2) 0.0626(10) Uani 1 1 d . . . . .
H20A H 0.165147 0.523339 0.271205 0.094 Uiso 1 1 calc R U . . .
H20B H 0.243275 0.610273 0.298767 0.094 Uiso 1 1 calc R U . . .
H20C H 0.114625 0.627561 0.285807 0.094 Uiso 1 1 calc R U . . .
C21 C 0.1212(3) 0.2738(2) 0.27045(19) 0.0450(8) Uani 1 1 d . . . . .
C22 C 0.1001(2) 0.2324(2) 0.3515(2) 0.0465(8) Uani 1 1 d . . . . .
C23 C -0.0009(3) 0.1879(2) 0.3572(3) 0.0648(10) Uani 1 1 d . . . . .
H23A H -0.018371 0.157350 0.408823 0.078 Uiso 1 1 calc R U . . .
C24 C -0.0809(3) 0.1856(3) 0.2887(3) 0.0758(13) Uani 1 1 d . . . . .
H24A H -0.150167 0.156559 0.296517 0.091 Uiso 1 1 calc R U . . .
C25 C -0.0561(4) 0.2255(3) 0.2129(3) 0.0827(13) Uani 1 1 d . . . . .
H25A H -0.108689 0.224113 0.167929 0.099 Uiso 1 1 calc R U . . .
C26 C 0.0443(3) 0.2679(2) 0.2003(3) 0.0634(10) Uani 1 1 d . . . . .
C27 C 0.0774(4) 0.3035(3) 0.1220(3) 0.0782(13) Uani 1 1 d . . . . .
H27A H 0.027967 0.300734 0.074920 0.094 Uiso 1 1 calc R U . . .
C28 C 0.1777(4) 0.3415(3) 0.1119(2) 0.0792(13) Uani 1 1 d . . . . .
H28A H 0.200757 0.361557 0.057635 0.095 Uiso 1 1 calc R U . . .
C29 C 0.2471(3) 0.3507(2) 0.1828(2) 0.0554(9) Uani 1 1 d . . . . .
C30 C 0.3564(3) 0.3972(3) 0.1749(2) 0.0738(11) Uani 1 1 d . . . . .
H30A H 0.407796 0.369204 0.216318 0.111 Uiso 1 1 calc R U . . .
H30B H 0.349537 0.466022 0.185488 0.111 Uiso 1 1 calc R U . . .
H30C H 0.383545 0.386900 0.117698 0.111 Uiso 1 1 calc R U . . .
C31 C 0.4459(2) 0.2652(2) 0.40778(16) 0.0361(7) Uani 1 1 d . . . . .
C32 C 0.3584(2) 0.2003(2) 0.42387(16) 0.0377(7) Uani 1 1 d . . . . .
C33 C 0.3873(3) 0.1044(2) 0.42153(17) 0.0464(8) Uani 1 1 d . . . . .
H33A H 0.331585 0.058227 0.430127 0.056 Uiso 1 1 calc R U . . .
C34 C 0.4944(3) 0.0711(2) 0.40715(18) 0.0516(9) Uani 1 1 d . . . . .
H34A H 0.508592 0.004335 0.405483 0.062 Uiso 1 1 calc R U . . .
C35 C 0.5763(3) 0.1339(3) 0.39580(17) 0.0503(9) Uani 1 1 d . . . . .
H35A H 0.648713 0.111301 0.388092 0.060 Uiso 1 1 calc R U . . .
C36 C 0.5551(2) 0.2327(2) 0.39532(17) 0.0439(8) Uani 1 1 d . . . . .
C37 C 0.6361(3) 0.3027(3) 0.3824(2) 0.0651(10) Uani 1 1 d . . . . .
H37A H 0.709633 0.283428 0.373837 0.078 Uiso 1 1 calc R U . . .
C38 C 0.6108(3) 0.3965(3) 0.3820(2) 0.0724(11) Uani 1 1 d . . . . .
H38A H 0.666216 0.443214 0.374645 0.087 Uiso 1 1 calc R U . . .
C39 C 0.5011(3) 0.4247(2) 0.3926(2) 0.0538(9) Uani 1 1 d . . . . .
C40 C 0.4695(3) 0.5281(2) 0.3892(2) 0.0737(11) Uani 1 1 d . . . . .
H40A H 0.401373 0.537490 0.419696 0.111 Uiso 1 1 calc R U . . .
H40B H 0.458835 0.547683 0.330058 0.111 Uiso 1 1 calc R U . . .
H40C H 0.527690 0.566831 0.415542 0.111 Uiso 1 1 calc R U . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 C1 2.000(3) . ?
Al1 C32 2.043(3) . ?
Al1 C12 2.048(3) . ?
Al1 C22 2.052(3) . ?
Al1 Li1 2.736(5) . ?
Li1 N1 1.951(5) . ?
Li1 N3 1.955(5) . ?
Li1 N2 1.971(5) . ?
N1 C19 1.326(3) . ?
N1 C11 1.381(3) . ?
N3 C39 1.325(4) . ?
N3 C31 1.377(3) . ?
N2 C29 1.337(4) . ?
N2 C21 1.368(4) . ?
C1 C2 1.528(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C11 C16 1.421(4) . ?
C11 C12 1.429(4) . ?
C12 C13 1.389(4) . ?
C13 C14 1.406(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.348(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.415(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.407(5) . ?
C17 C18 1.352(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.401(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.503(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.435(4) . ?
C21 C26 1.441(4) . ?
C22 C23 1.386(4) . ?
C23 C24 1.445(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.360(6) . ?
C24 H24A 0.9500 . ?
C25 C26 1.381(6) . ?
C25 H25A 0.9500 . ?
C26 C27 1.401(5) . ?
C27 C28 1.349(6) . ?
C27 H27A 0.9500 . ?
C28 C29 1.399(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.493(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.427(4) . ?
C31 C32 1.430(4) . ?
C32 C33 1.386(4) . ?
C33 C34 1.412(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.346(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.405(4) . ?
C35 H35A 0.9500 . ?
C36 C37 1.410(5) . ?
C37 C38 1.347(5) . ?
C37 H37A 0.9500 . ?
C38 C39 1.410(5) . ?
C38 H38A 0.9500 . ?
C39 C40 1.496(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Al1 C32 107.93(14) . . ?
C1 Al1 C12 108.59(15) . . ?
C32 Al1 C12 113.97(12) . . ?
C1 Al1 C22 106.14(17) . . ?
C32 Al1 C22 110.61(12) . . ?
C12 Al1 C22 109.27(11) . . ?
C1 Al1 Li1 179.70(17) . . ?
C32 Al1 Li1 71.86(13) . . ?
C12 Al1 Li1 71.71(13) . . ?
C22 Al1 Li1 73.77(13) . . ?
N1 Li1 N3 120.6(3) . . ?
N1 Li1 N2 118.9(2) . . ?
N3 Li1 N2 119.9(3) . . ?
N1 Li1 Al1 94.20(19) . . ?
N3 Li1 Al1 92.55(18) . . ?
N2 Li1 Al1 91.14(19) . . ?
C19 N1 C11 120.5(2) . . ?
C19 N1 Li1 126.0(2) . . ?
C11 N1 Li1 110.6(2) . . ?
C39 N3 C31 120.2(3) . . ?
C39 N3 Li1 124.3(3) . . ?
C31 N3 Li1 109.3(2) . . ?
C29 N2 C21 120.6(3) . . ?
C29 N2 Li1 123.3(3) . . ?
C21 N2 Li1 110.4(2) . . ?
C2 C1 Al1 121.1(3) . . ?
C2 C1 H1A 107.1 . . ?
Al1 C1 H1A 107.1 . . ?
C2 C1 H1B 107.1 . . ?
Al1 C1 H1B 107.1 . . ?
H1A C1 H1B 106.8 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C11 C16 119.3(3) . . ?
N1 C11 C12 118.2(2) . . ?
C16 C11 C12 122.5(3) . . ?
C13 C12 C11 114.1(3) . . ?
C13 C12 Al1 113.3(2) . . ?
C11 C12 Al1 131.8(2) . . ?
C12 C13 C14 124.4(3) . . ?
C12 C13 H13A 117.8 . . ?
C14 C13 H13A 117.8 . . ?
C15 C14 C13 120.3(3) . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
C17 C16 C15 122.7(3) . . ?
C17 C16 C11 118.4(3) . . ?
C15 C16 C11 118.9(3) . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C17 C18 C19 119.4(3) . . ?
C17 C18 H18A 120.3 . . ?
C19 C18 H18A 120.3 . . ?
N1 C19 C18 122.0(3) . . ?
N1 C19 C20 117.8(3) . . ?
C18 C19 C20 120.3(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 118.4(3) . . ?
N2 C21 C26 119.1(3) . . ?
C22 C21 C26 122.5(3) . . ?
C23 C22 C21 114.5(3) . . ?
C23 C22 Al1 116.3(3) . . ?
C21 C22 Al1 129.1(2) . . ?
C22 C23 C24 123.5(4) . . ?
C22 C23 H23A 118.2 . . ?
C24 C23 H23A 118.2 . . ?
C25 C24 C23 119.4(4) . . ?
C25 C24 H24A 120.3 . . ?
C23 C24 H24A 120.3 . . ?
C24 C25 C26 121.1(4) . . ?
C24 C25 H25A 119.4 . . ?
C26 C25 H25A 119.4 . . ?
C25 C26 C27 123.5(4) . . ?
C25 C26 C21 118.8(4) . . ?
C27 C26 C21 117.7(4) . . ?
C28 C27 C26 121.6(4) . . ?
C28 C27 H27A 119.2 . . ?
C26 C27 H27A 119.2 . . ?
C27 C28 C29 118.6(4) . . ?
C27 C28 H28A 120.7 . . ?
C29 C28 H28A 120.7 . . ?
N2 C29 C28 122.2(4) . . ?
N2 C29 C30 117.7(3) . . ?
C28 C29 C30 120.2(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 C36 120.2(3) . . ?
N3 C31 C32 118.0(2) . . ?
C36 C31 C32 121.9(3) . . ?
C33 C32 C31 114.6(3) . . ?
C33 C32 Al1 114.5(2) . . ?
C31 C32 Al1 130.8(2) . . ?
C32 C33 C34 124.1(3) . . ?
C32 C33 H33A 118.0 . . ?
C34 C33 H33A 118.0 . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34A 119.9 . . ?
C33 C34 H34A 119.9 . . ?
C34 C35 C36 120.2(3) . . ?
C34 C35 H35A 119.9 . . ?
C36 C35 H35A 119.9 . . ?
C35 C36 C37 123.5(3) . . ?
C35 C36 C31 119.0(3) . . ?
C37 C36 C31 117.5(3) . . ?
C38 C37 C36 120.9(3) . . ?
C38 C37 H37A 119.6 . . ?
C36 C37 H37A 119.6 . . ?
C37 C38 C39 119.4(3) . . ?
C37 C38 H38A 120.3 . . ?
C39 C38 H38A 120.3 . . ?
N3 C39 C38 121.8(3) . . ?
N3 C39 C40 117.4(3) . . ?
C38 C39 C40 120.8(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C19 N1 C11 C16 -2.3(4) . . . . ?
Li1 N1 C11 C16 159.6(2) . . . . ?
C19 N1 C11 C12 177.0(2) . . . . ?
Li1 N1 C11 C12 -21.1(3) . . . . ?
N1 C11 C12 C13 178.2(2) . . . . ?
C16 C11 C12 C13 -2.5(4) . . . . ?
Li1 C11 C12 C13 164.1(3) . . . . ?
N1 C11 C12 Al1 -13.5(4) . . . . ?
C16 C11 C12 Al1 165.8(2) . . . . ?
C11 C12 C13 C14 0.4(5) . . . . ?
Al1 C12 C13 C14 -170.2(3) . . . . ?
C12 C13 C14 C15 1.8(6) . . . . ?
C13 C14 C15 C16 -1.7(6) . . . . ?
C14 C15 C16 C17 178.9(3) . . . . ?
C14 C15 C16 C11 -0.4(5) . . . . ?
N1 C11 C16 C17 2.5(4) . . . . ?
C12 C11 C16 C17 -176.7(3) . . . . ?
N1 C11 C16 C15 -178.1(3) . . . . ?
C12 C11 C16 C15 2.7(4) . . . . ?
C15 C16 C17 C18 179.4(3) . . . . ?
C11 C16 C17 C18 -1.3(4) . . . . ?
C16 C17 C18 C19 -0.2(5) . . . . ?
C11 N1 C19 C18 0.7(4) . . . . ?
Li1 N1 C19 C18 -158.2(3) . . . . ?
C11 N1 C19 C20 -179.6(2) . . . . ?
Li1 N1 C19 C20 21.5(4) . . . . ?
C17 C18 C19 N1 0.6(5) . . . . ?
C17 C18 C19 C20 -179.1(3) . . . . ?
C29 N2 C21 C22 173.6(3) . . . . ?
Li1 N2 C21 C22 -32.1(3) . . . . ?
C29 N2 C21 C26 -5.2(4) . . . . ?
Li1 N2 C21 C26 149.2(3) . . . . ?
N2 C21 C22 C23 -179.8(3) . . . . ?
C26 C21 C22 C23 -1.1(4) . . . . ?
Li1 C21 C22 C23 159.1(3) . . . . ?
N2 C21 C22 Al1 -2.7(4) . . . . ?
C26 C21 C22 Al1 176.0(2) . . . . ?
C21 C22 C23 C24 -2.0(4) . . . . ?
Al1 C22 C23 C24 -179.6(2) . . . . ?
C22 C23 C24 C25 2.7(5) . . . . ?
C23 C24 C25 C26 0.1(6) . . . . ?
C24 C25 C26 C27 174.9(4) . . . . ?
C24 C25 C26 C21 -3.1(5) . . . . ?
N2 C21 C26 C25 -177.6(3) . . . . ?
C22 C21 C26 C25 3.7(5) . . . . ?
N2 C21 C26 C27 4.2(4) . . . . ?
C22 C21 C26 C27 -174.4(3) . . . . ?
C25 C26 C27 C28 -177.7(4) . . . . ?
C21 C26 C27 C28 0.4(5) . . . . ?
C26 C27 C28 C29 -4.0(6) . . . . ?
C21 N2 C29 C28 1.5(5) . . . . ?
Li1 N2 C29 C28 -149.5(3) . . . . ?
C21 N2 C29 C30 -178.6(3) . . . . ?
Li1 N2 C29 C30 30.5(4) . . . . ?
C27 C28 C29 N2 3.2(6) . . . . ?
C27 C28 C29 C30 -176.7(4) . . . . ?
C39 N3 C31 C36 -2.5(4) . . . . ?
Li1 N3 C31 C36 151.0(2) . . . . ?
C39 N3 C31 C32 177.6(3) . . . . ?
Li1 N3 C31 C32 -28.9(3) . . . . ?
N3 C31 C32 C33 176.4(2) . . . . ?
C36 C31 C32 C33 -3.5(4) . . . . ?
N3 C31 C32 Al1 -8.0(4) . . . . ?
C36 C31 C32 Al1 172.2(2) . . . . ?
C31 C32 C33 C34 1.9(4) . . . . ?
Al1 C32 C33 C34 -174.5(2) . . . . ?
C32 C33 C34 C35 0.9(4) . . . . ?
C33 C34 C35 C36 -2.2(4) . . . . ?
C34 C35 C36 C37 -178.9(3) . . . . ?
C34 C35 C36 C31 0.6(4) . . . . ?
N3 C31 C36 C35 -177.5(2) . . . . ?
C32 C31 C36 C35 2.4(4) . . . . ?
N3 C31 C36 C37 2.0(4) . . . . ?
C32 C31 C36 C37 -178.1(3) . . . . ?
C35 C36 C37 C38 179.5(3) . . . . ?
C31 C36 C37 C38 0.1(5) . . . . ?
C36 C37 C38 C39 -1.6(6) . . . . ?
C31 N3 C39 C38 1.0(5) . . . . ?
Li1 N3 C39 C38 -148.4(3) . . . . ?
C31 N3 C39 C40 179.8(3) . . . . ?
Li1 N3 C39 C40 30.4(4) . . . . ?
C37 C38 C39 N3 1.1(6) . . . . ?
C37 C38 C39 C40 -177.7(3) . . . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_Li_ClBr_Li_THF
_database_code_depnum_ccdc_archive 'CCDC 2096428'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2021-08-06 deposited with the CCDC.	2021-08-12 downloaded from the CCDC.
;
# CCDC-2096428
#===============================================================================
_audit_creation_method           SHELXL-2018/3

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Raul Garcia'
_cambridge_user_crsid            rg489
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             RG59
_cambridge_data_id               DW1435
#-------------------------------------------------------------------------------
# start Validation Reply Form
_vrf_THETM01_1_Li_ClBr_Li_THF    
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: data are available only to 1.0 angstrom resolution. The structure
is of correspondingly low precision. The main conclusions from the structure,
namely the connectivity and Cl/Br disorder, are clear.
;
_vrf_PLAT234_1_Li_ClBr_Li_THF    
;
PROBLEM: Large Hirshfeld Difference C1'      --C2'      .       0.26 Ang.  
RESPONSE: the atoms are part of a coordinated THF ligand, which is modelled
as disordered. Anisotropic ADPs are applied to the disordered C atoms, with
ISOR restraints applied. This warning reflects the approximations of the model
in this disordered region.
;
_vrf_PLAT242_1_Li_ClBr_Li_THF    
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         O1 Check 
RESPONSE: the O atom is part of a coordinated THF ligand, which is modelled
as disordered. This comparison is between the coordinated O atom, which is
a single well-defined site, and the disordered C atoms. Hence it reflects
the approximations of the model in this disordered region.
;
_vrf_PLAT910_1_Li_ClBr_Li_THF    
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         25 Note  
RESPONSE: arises because a low-resolution cut-off of 5.8 angstrom is applied.
This is common practice for a Nonius KappaCCD instrument using Mo radiation,
where the low-resolution data are obscured by the beam stop.
;
# end Validation Reply Form
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H47 Al Br 0.38 Cl 0.62 Li2 N3 O3, C7 H8'
_chemical_formula_sum            'C48 H55 Al Br0.38 Cl0.62 Li2 N3 O3'
_chemical_formula_weight         814.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.2730(3)
_cell_length_b                   17.3309(5)
_cell_length_c                   20.3751(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.3302(13)
_cell_angle_gamma                90
_cell_volume                     4686.87(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    12920
_cell_measurement_theta_min      1.02
_cell_measurement_theta_max      20.82

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_F_000             1723
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.440
_shelx_estimated_absorpt_T_min   0.906
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20738
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.562
_diffrn_reflns_theta_max         20.843
_diffrn_reflns_theta_full        20.843
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             4800
_reflns_number_gt                3970
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.

#===============================================================================
INTENSITY STATISTICS FOR DATASET # 1  dw1435.hkl
#===============================================================================
 Resolution   #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge  Rsigma
#-------------------------------------------------------------------------------
  Inf - 3.94      75    100     75.0     2.32    267.22   33.56  0.0166  0.0270
 3.94 - 2.70     176    177     99.4     4.27    150.33   45.70  0.0152  0.0198
 2.70 - 2.16     258    261     98.9     4.30     84.00   40.98  0.0153  0.0212
 2.16 - 1.89     250    251     99.6     4.45     48.10   39.51  0.0213  0.0199
 1.89 - 1.72     248    250     99.2     4.40     37.56   35.08  0.0239  0.0217
 1.72 - 1.60     247    249     99.2     4.39     33.61   31.26  0.0262  0.0233
 1.60 - 1.50     262    265     98.9     4.40     23.85   29.36  0.0328  0.0263
 1.50 - 1.43     233    235     99.1     4.35     17.02   25.67  0.0386  0.0288
 1.43 - 1.36     276    278     99.3     4.43     12.09   21.38  0.0550  0.0352
 1.36 - 1.31     253    258     98.1     4.41     11.71   20.38  0.0561  0.0361
 1.31 - 1.26     269    273     98.5     4.32     11.15   19.74  0.0585  0.0391
 1.26 - 1.22     245    250     98.0     4.43      8.98   17.63  0.0733  0.0428
 1.22 - 1.19     223    227     98.2     4.33      7.76   15.32  0.0775  0.0506
 1.19 - 1.16     238    241     98.8     4.44      7.82   16.24  0.0814  0.0481
 1.16 - 1.13     261    268     97.4     4.31      6.51   13.33  0.0985  0.0577
 1.13 - 1.10     271    279     97.1     4.36      5.18   11.67  0.1177  0.0709
 1.10 - 1.08     216    220     98.2     4.32      5.09   11.08  0.1256  0.0746
 1.08 - 1.05     355    363     97.8     3.86      4.61    9.23  0.1270  0.0890
 1.05 - 1.03     234    244     95.9     3.43      3.23    7.24  0.1602  0.1298
 1.03 - 1.01     289    296     97.6     3.37      3.02    6.24  0.1896  0.1495
 1.01 - 1.00     123    171     71.9     1.86      3.23    5.77  0.1624  0.1660
#------------------------------------------------------------------------------
 1.10 - 1.00    1217   1294     94.0     3.48      3.92    8.12  0.1444  0.1097
  Inf - 1.00    5002   5156     97.0     4.11     26.19   21.11  0.0323  0.0288
#===============================================================================
;

_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          
;
The bridging atom is modelled as a mixture of Br and Cl. Both atoms were
refined freely with anisotropic displacement parameters. The refined site
occupancies are Cl : Br = 0.622(8) : 0.378(8). Attempts to refine with Cl
or Br atoms only produced considerably higher R-factors.

Two of the coordinated THF molecules are refined as disordered with two
components. Bond distances, bond angles and anisotropic displacement
parameters are restrained.

The toluene molecule is refined as disordered over two orientations.
Bond distances, angles and planarity are restrained, and isotropic
displacement parameters are applied to all C atoms.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1454P)²+7.9120P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4800
_refine_ls_number_parameters     538
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0819
_refine_ls_wR_factor_ref         0.2450
_refine_ls_wR_factor_gt          0.2305
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.062

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
Cl1 Cl 0.7475(14) 0.5726(10) 0.3970(8) 0.080(5) Uani 0.622(8) 1 d . . P . .
Br1 Br 0.7255(11) 0.5738(6) 0.3904(5) 0.0637(16) Uani 0.378(8) 1 d . . P . .
Al1 Al 0.76118(14) 0.85123(10) 0.52647(9) 0.0672(6) Uani 1 1 d . . . . .
Li1 Li 0.7564(7) 0.4423(6) 0.3713(5) 0.073(3) Uani 1 1 d . . . . .
Li2 Li 0.7454(6) 0.6969(5) 0.4541(4) 0.060(2) Uani 1 1 d . . . . .
O1 O 0.7991(4) 0.4200(3) 0.2856(3) 0.1145(18) Uani 1 1 d D . . . .
C1 C 0.7441(9) 0.4136(14) 0.2216(5) 0.126(7) Uani 0.471(14) 1 d D U P A 1
H1A H 0.691360 0.453837 0.218884 0.151 Uiso 0.471(14) 1 calc R U P A 1
H1B H 0.711045 0.362507 0.218447 0.151 Uiso 0.471(14) 1 calc R U P A 1
C2 C 0.8193(13) 0.4235(14) 0.1646(5) 0.152(9) Uani 0.471(14) 1 d D U P A 1
H2A H 0.813056 0.475533 0.144885 0.183 Uiso 0.471(14) 1 calc R U P A 1
H2B H 0.807031 0.384405 0.130062 0.183 Uiso 0.471(14) 1 calc R U P A 1
C3 C 0.9254(10) 0.4125(11) 0.1960(7) 0.266(9) Uani 0.471(14) 1 d D U P A 1
H3A H 0.966407 0.459853 0.191339 0.319 Uiso 0.471(14) 1 calc R U P A 1
H3B H 0.961448 0.369005 0.175045 0.319 Uiso 0.471(14) 1 calc R U P A 1
C4 C 0.9047(12) 0.395(2) 0.2702(8) 0.233(16) Uani 0.471(14) 1 d D U P A 1
H4A H 0.912294 0.338779 0.278767 0.279 Uiso 0.471(14) 1 calc R U P A 1
H4B H 0.953470 0.422877 0.298317 0.279 Uiso 0.471(14) 1 calc R U P A 1
C1' C 0.786(2) 0.3438(11) 0.2524(13) 0.240(15) Uani 0.529(14) 1 d D U P A 2
H1A' H 0.716186 0.339262 0.235176 0.288 Uiso 0.529(14) 1 calc R U P A 2
H1B' H 0.797331 0.301636 0.284278 0.288 Uiso 0.529(14) 1 calc R U P A 2
C2' C 0.8614(17) 0.3370(10) 0.1955(9) 0.181(10) Uani 0.529(14) 1 d D U P A 2
H2A' H 0.825187 0.331501 0.153182 0.217 Uiso 0.529(14) 1 calc R U P A 2
H2B' H 0.905263 0.291412 0.201893 0.217 Uiso 0.529(14) 1 calc R U P A 2
C3' C 0.9254(10) 0.4125(11) 0.1960(7) 0.266(9) Uani 0.529(14) 1 d D U P A 2
H3A' H 0.920618 0.439104 0.153126 0.319 Uiso 0.529(14) 1 calc R U P A 2
H3B' H 0.997120 0.400781 0.205344 0.319 Uiso 0.529(14) 1 calc R U P A 2
C4' C 0.8796(15) 0.4635(9) 0.2517(10) 0.159(8) Uani 0.529(14) 1 d D U P A 2
H4A' H 0.932968 0.477809 0.283603 0.191 Uiso 0.529(14) 1 calc R U P A 2
H4B' H 0.851458 0.511462 0.232707 0.191 Uiso 0.529(14) 1 calc R U P A 2
O2 O 0.6345(3) 0.3872(3) 0.3821(2) 0.0915(14) Uani 1 1 d D . . . .
C5 C 0.5579(7) 0.4047(13) 0.3307(4) 0.096(6) Uani 0.53(2) 1 d D U P B 1
H5A H 0.555508 0.362392 0.298094 0.115 Uiso 0.53(2) 1 calc R U P B 1
H5B H 0.575995 0.452995 0.307588 0.115 Uiso 0.53(2) 1 calc R U P B 1
C6 C 0.4537(7) 0.4137(15) 0.3637(5) 0.120(7) Uani 0.53(2) 1 d D U P B 1
H6A H 0.405800 0.374892 0.346436 0.144 Uiso 0.53(2) 1 calc R U P B 1
H6B H 0.425908 0.465830 0.355364 0.144 Uiso 0.53(2) 1 calc R U P B 1
C7 C 0.4718(5) 0.4014(7) 0.4384(4) 0.141(3) Uani 0.53(2) 1 d D U P B 1
H7A H 0.434801 0.355245 0.453856 0.169 Uiso 0.53(2) 1 calc R U P B 1
H7B H 0.448228 0.446772 0.463515 0.169 Uiso 0.53(2) 1 calc R U P B 1
C8 C 0.5872(5) 0.3901(6) 0.4479(3) 0.133(3) Uani 0.53(2) 1 d D U P B 1
H8A H 0.615619 0.433471 0.473653 0.160 Uiso 0.53(2) 1 calc R U P B 1
H8B H 0.600657 0.341544 0.471956 0.160 Uiso 0.53(2) 1 calc R U P B 1
C5' C 0.5581(8) 0.3515(17) 0.3396(8) 0.118(8) Uani 0.47(2) 1 d D U P B 2
H5A' H 0.574729 0.296392 0.332765 0.142 Uiso 0.47(2) 1 calc R U P B 2
H5B' H 0.557701 0.377321 0.296213 0.142 Uiso 0.47(2) 1 calc R U P B 2
C6' C 0.4515(7) 0.3586(18) 0.3716(8) 0.136(9) Uani 0.47(2) 1 d D U P B 2
H6A' H 0.421724 0.306982 0.379273 0.163 Uiso 0.47(2) 1 calc R U P B 2
H6B' H 0.405245 0.388864 0.343338 0.163 Uiso 0.47(2) 1 calc R U P B 2
C7' C 0.4718(5) 0.4014(7) 0.4384(4) 0.141(3) Uani 0.47(2) 1 d D U P B 2
H7A' H 0.453964 0.456729 0.435380 0.169 Uiso 0.47(2) 1 calc R U P B 2
H7B' H 0.433533 0.377479 0.474721 0.169 Uiso 0.47(2) 1 calc R U P B 2
C8' C 0.5872(5) 0.3901(6) 0.4479(3) 0.133(3) Uani 0.47(2) 1 d D U P B 2
H8A' H 0.615619 0.433471 0.473653 0.160 Uiso 0.47(2) 1 calc R U P B 2
H8B' H 0.600657 0.341544 0.471956 0.160 Uiso 0.47(2) 1 calc R U P B 2
O3 O 0.8476(3) 0.3930(3) 0.4301(3) 0.0984(16) Uani 1 1 d . . . . .
C100 C 0.9403(5) 0.4244(4) 0.4546(4) 0.085(2) Uani 1 1 d . U . . .
H10A H 0.928873 0.475987 0.474136 0.102 Uiso 1 1 calc R U . . .
H10B H 0.989889 0.429519 0.418773 0.102 Uiso 1 1 calc R U . . .
C101 C 0.9775(5) 0.3696(4) 0.5053(4) 0.089(2) Uani 1 1 d . U . . .
H10C H 1.051979 0.366128 0.504558 0.106 Uiso 1 1 calc R U . . .
H10D H 0.955971 0.385728 0.549631 0.106 Uiso 1 1 calc R U . . .
C102 C 0.9313(8) 0.2951(6) 0.4868(5) 0.135(3) Uani 1 1 d . U . . .
H10E H 0.980997 0.261807 0.464480 0.162 Uiso 1 1 calc R U . . .
H10F H 0.906671 0.267852 0.526329 0.162 Uiso 1 1 calc R U . . .
C103 C 0.8489(9) 0.3129(6) 0.4434(6) 0.153(4) Uani 1 1 d . U . . .
H10G H 0.856237 0.283758 0.401952 0.184 Uiso 1 1 calc R U . . .
H10H H 0.784513 0.297411 0.463968 0.184 Uiso 1 1 calc R U . . .
N1 N 0.7770(3) 0.6892(3) 0.5582(2) 0.0546(11) Uani 1 1 d . . . . .
N2 N 0.8627(3) 0.7756(3) 0.4191(2) 0.0589(12) Uani 1 1 d . . . . .
N3 N 0.6087(3) 0.7656(3) 0.4544(2) 0.0592(12) Uani 1 1 d . . . . .
C1A C 0.7701(7) 0.9527(4) 0.5716(4) 0.108(3) Uani 1 1 d . . . . .
H1AA H 0.840544 0.960418 0.586498 0.130 Uiso 1 1 calc R U . . .
H1AB H 0.754516 0.993682 0.539304 0.130 Uiso 1 1 calc R U . . .
C2A C 0.6999(11) 0.9629(6) 0.6313(5) 0.175(5) Uani 1 1 d . . . . .
H2AA H 0.723720 0.930419 0.667585 0.263 Uiso 1 1 calc R U . . .
H2AB H 0.631176 0.947754 0.619098 0.263 Uiso 1 1 calc R U . . .
H2AC H 0.700281 1.017094 0.645124 0.263 Uiso 1 1 calc R U . . .
C11 C 0.7877(4) 0.7598(4) 0.5845(3) 0.0629(15) Uani 1 1 d . . . . .
C12 C 0.8167(4) 0.7661(4) 0.6525(3) 0.0737(17) Uani 1 1 d . . . . .
H12A H 0.825195 0.815875 0.671155 0.088 Uiso 1 1 calc R U . . .
C13 C 0.8324(5) 0.7030(5) 0.6906(3) 0.0813(19) Uani 1 1 d . . . . .
H13A H 0.852289 0.708966 0.735233 0.098 Uiso 1 1 calc R U . . .
C14 C 0.8193(4) 0.6297(4) 0.6642(3) 0.0684(17) Uani 1 1 d . . . . .
C15 C 0.8302(6) 0.5597(5) 0.6999(4) 0.094(2) Uani 1 1 d . . . . .
H15A H 0.848380 0.561975 0.745043 0.113 Uiso 1 1 calc R U . . .
C16 C 0.8155(6) 0.4904(5) 0.6720(4) 0.093(2) Uani 1 1 d . . . . .
H16A H 0.822912 0.444617 0.697175 0.112 Uiso 1 1 calc R U . . .
C17 C 0.7890(5) 0.4861(4) 0.6050(4) 0.084(2) Uani 1 1 d . . . . .
H17A H 0.778949 0.437027 0.585289 0.101 Uiso 1 1 calc R U . . .
C18 C 0.7775(4) 0.5511(3) 0.5680(3) 0.0639(15) Uani 1 1 d . . . . .
H18A H 0.759868 0.547074 0.522879 0.077 Uiso 1 1 calc R U . . .
C19 C 0.7918(4) 0.6248(3) 0.5969(3) 0.0571(14) Uani 1 1 d . . . . .
C21 C 0.8627(4) 0.8410(3) 0.4534(3) 0.0647(15) Uani 1 1 d . . . . .
C22 C 0.9336(6) 0.8988(4) 0.4389(4) 0.086(2) Uani 1 1 d . . . . .
H22A H 0.933206 0.945610 0.463139 0.104 Uiso 1 1 calc R U . . .
C23 C 1.0041(6) 0.8882(5) 0.3897(4) 0.096(2) Uani 1 1 d . . . . .
H23A H 1.050562 0.928170 0.379650 0.115 Uiso 1 1 calc R U . . .
C24 C 1.0067(5) 0.8193(4) 0.3551(3) 0.0753(18) Uani 1 1 d . . . . .
C25 C 1.0782(5) 0.8038(6) 0.3046(4) 0.094(2) Uani 1 1 d . . . . .
H25A H 1.127592 0.841292 0.293711 0.112 Uiso 1 1 calc R U . . .
C26 C 1.0754(6) 0.7358(6) 0.2723(4) 0.101(3) Uani 1 1 d . . . . .
H26A H 1.123923 0.725334 0.239393 0.121 Uiso 1 1 calc R U . . .
C27 C 1.0034(5) 0.6816(5) 0.2863(4) 0.093(2) Uani 1 1 d . . . . .
H27A H 1.001986 0.634420 0.262542 0.112 Uiso 1 1 calc R U . . .
C28 C 0.9329(5) 0.6948(4) 0.3347(3) 0.0753(17) Uani 1 1 d . . . . .
H28A H 0.883840 0.656490 0.344013 0.090 Uiso 1 1 calc R U . . .
C29 C 0.9331(4) 0.7645(4) 0.3704(3) 0.0626(16) Uani 1 1 d . . . . .
C31 C 0.6257(4) 0.8329(3) 0.4852(3) 0.0656(16) Uani 1 1 d . . . . .
C32 C 0.5460(6) 0.8886(4) 0.4871(4) 0.0860(19) Uani 1 1 d . . . . .
H32A H 0.556497 0.936029 0.509508 0.103 Uiso 1 1 calc R U . . .
C33 C 0.4566(6) 0.8749(5) 0.4579(4) 0.098(2) Uani 1 1 d . . . . .
H33A H 0.406538 0.914098 0.457665 0.117 Uiso 1 1 calc R U . . .
C34 C 0.4364(4) 0.8049(4) 0.4281(3) 0.0762(18) Uani 1 1 d . . . . .
C35 C 0.3434(5) 0.7853(6) 0.3982(4) 0.096(2) Uani 1 1 d . . . . .
H35A H 0.289812 0.821666 0.398453 0.116 Uiso 1 1 calc R U . . .
C36 C 0.3294(5) 0.7164(6) 0.3695(4) 0.099(2) Uani 1 1 d . . . . .
H36A H 0.265731 0.703751 0.350876 0.118 Uiso 1 1 calc R U . . .
C37 C 0.4074(5) 0.6638(5) 0.3670(4) 0.092(2) Uani 1 1 d . . . . .
H37A H 0.396918 0.615536 0.346004 0.110 Uiso 1 1 calc R U . . .
C38 C 0.5003(5) 0.6801(4) 0.3945(3) 0.0765(18) Uani 1 1 d . . . . .
H38A H 0.553359 0.643436 0.392233 0.092 Uiso 1 1 calc R U . . .
C39 C 0.5156(4) 0.7508(3) 0.4257(3) 0.0621(15) Uani 1 1 d . . . . .
C1S C 0.8748(9) 0.1197(9) 0.3235(5) 0.171(2) Uiso 0.600(9) 1 d DG U P C 1
C2S C 0.7848(10) 0.1472(10) 0.2972(5) 0.171(2) Uiso 0.600(9) 1 d DG U P C 1
H2S H 0.779762 0.157857 0.251536 0.206 Uiso 0.600(9) 1 calc R U P C 1
C3S C 0.7024(9) 0.1592(9) 0.3376(7) 0.171(2) Uiso 0.600(9) 1 d G U P C 1
H3S H 0.640896 0.178008 0.319664 0.206 Uiso 0.600(9) 1 calc R U P C 1
C4S C 0.7098(9) 0.1436(9) 0.4044(7) 0.171(2) Uiso 0.600(9) 1 d G U P C 1
H4S H 0.653414 0.151829 0.432082 0.206 Uiso 0.600(9) 1 calc R U P C 1
C5S C 0.7997(11) 0.1161(10) 0.4307(5) 0.171(2) Uiso 0.600(9) 1 d G U P C 1
H5S H 0.804798 0.105498 0.476372 0.206 Uiso 0.600(9) 1 calc R U P C 1
C6S C 0.8822(9) 0.1042(10) 0.3903(6) 0.171(2) Uiso 0.600(9) 1 d DG U P C 1
H6S H 0.943665 0.085347 0.408245 0.206 Uiso 0.600(9) 1 calc R U P C 1
C7S C 0.9621(12) 0.0953(12) 0.2766(8) 0.171(2) Uiso 0.600(9) 1 d D U P C 1
H71S H 1.019756 0.077348 0.302778 0.257 Uiso 0.600(9) 1 calc R U P C 1
H72S H 0.938899 0.053559 0.247837 0.257 Uiso 0.600(9) 1 calc R U P C 1
H73S H 0.982460 0.139630 0.249985 0.257 Uiso 0.600(9) 1 calc R U P C 1
C1T C 0.7560(12) 0.1322(14) 0.3592(8) 0.171(2) Uiso 0.400(9) 1 d DG U P C 2
C2T C 0.8299(15) 0.1160(16) 0.4058(7) 0.171(2) Uiso 0.400(9) 1 d DG U P C 2
H2T H 0.812332 0.111441 0.450750 0.206 Uiso 0.400(9) 1 calc R U P C 2
C3T C 0.9294(13) 0.1064(16) 0.3866(10) 0.171(2) Uiso 0.400(9) 1 d G U P C 2
H3T H 0.979917 0.095382 0.418437 0.206 Uiso 0.400(9) 1 calc R U P C 2
C4T C 0.9551(12) 0.1131(13) 0.3208(11) 0.171(2) Uiso 0.400(9) 1 d G U P C 2
H4T H 1.023089 0.106562 0.307657 0.206 Uiso 0.400(9) 1 calc R U P C 2
C5T C 0.8811(15) 0.1293(14) 0.2742(8) 0.171(2) Uiso 0.400(9) 1 d G U P C 2
H5T H 0.898675 0.133800 0.229188 0.206 Uiso 0.400(9) 1 calc R U P C 2
C6T C 0.7816(14) 0.1388(15) 0.2934(8) 0.171(2) Uiso 0.400(9) 1 d DG U P C 2
H6T H 0.731089 0.149860 0.261499 0.206 Uiso 0.400(9) 1 calc R U P C 2
C7T C 0.6433(14) 0.1436(19) 0.3799(12) 0.171(2) Uiso 0.400(9) 1 d D U P C 2
H71T H 0.602200 0.154514 0.340855 0.257 Uiso 0.400(9) 1 calc R U P C 2
H72T H 0.618753 0.096571 0.401114 0.257 Uiso 0.400(9) 1 calc R U P C 2
H73T H 0.638608 0.186977 0.410591 0.257 Uiso 0.400(9) 1 calc R U P C 2


_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
Cl1 Li1 2.32(2) . ?
Cl1 Li2 2.45(2) . ?
Br1 Li1 2.348(15) . ?
Br1 Li2 2.511(15) . ?
Al1 C1A 1.987(7) . ?
Al1 C31 2.007(6) . ?
Al1 C11 2.007(6) . ?
Al1 C21 2.021(6) . ?
Al1 Li2 3.060(9) . ?
Li1 O1 1.880(12) . ?
Li1 O2 1.893(11) . ?
Li1 O3 1.902(11) . ?
Li2 N1 2.164(10) . ?
Li2 N3 2.169(9) . ?
Li2 N2 2.191(10) . ?
O1 C4' 1.480(9) . ?
O1 C1' 1.494(10) . ?
O1 C1 1.493(9) . ?
O1 C4 1.503(10) . ?
C1 C2 1.546(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.555(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.569(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C1' C2' 1.540(9) . ?
C1' H1A' 0.9900 . ?
C1' H1B' 0.9900 . ?
C2' C3' 1.559(9) . ?
C2' H2A' 0.9900 . ?
C2' H2B' 0.9900 . ?
C3' C4' 1.565(8) . ?
C3' H3A' 0.9900 . ?
C3' H3B' 0.9900 . ?
C4' H4A' 0.9900 . ?
C4' H4B' 0.9900 . ?
O2 C5' 1.467(9) . ?
O2 C8' 1.485(6) . ?
O2 C8 1.485(6) . ?
O2 C5 1.486(9) . ?
C5 C6 1.549(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.554(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.556(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C5' C6' 1.568(9) . ?
C5' H5A' 0.9900 . ?
C5' H5B' 0.9900 . ?
C6' C7' 1.572(9) . ?
C6' H6A' 0.9900 . ?
C6' H6B' 0.9900 . ?
C7' C8' 1.556(6) . ?
C7' H7A' 0.9900 . ?
C7' H7B' 0.9900 . ?
C8' H8A' 0.9900 . ?
C8' H8B' 0.9900 . ?
O3 C103 1.414(10) . ?
O3 C100 1.433(8) . ?
C100 C101 1.485(9) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 C102 1.477(11) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C102 C103 1.436(12) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
N1 C11 1.342(7) . ?
N1 C19 1.379(7) . ?
N2 C21 1.330(7) . ?
N2 C29 1.381(7) . ?
N3 C31 1.343(7) . ?
N3 C39 1.388(7) . ?
C1A C2A 1.547(13) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C11 C12 1.440(8) . ?
C12 C13 1.356(9) . ?
C12 H12A 0.9500 . ?
C13 C14 1.391(9) . ?
C13 H13A 0.9500 . ?
C14 C19 1.420(8) . ?
C14 C15 1.422(10) . ?
C15 C16 1.342(10) . ?
C15 H15A 0.9500 . ?
C16 C17 1.409(10) . ?
C16 H16A 0.9500 . ?
C17 C18 1.364(9) . ?
C17 H17A 0.9500 . ?
C18 C19 1.418(8) . ?
C18 H18A 0.9500 . ?
C21 C22 1.407(9) . ?
C22 C23 1.388(10) . ?
C22 H22A 0.9500 . ?
C23 C24 1.387(10) . ?
C23 H23A 0.9500 . ?
C24 C29 1.399(9) . ?
C24 C25 1.429(10) . ?
C25 C26 1.350(11) . ?
C25 H25A 0.9500 . ?
C26 C27 1.371(11) . ?
C26 H26A 0.9500 . ?
C27 C28 1.382(9) . ?
C27 H27A 0.9500 . ?
C28 C29 1.410(9) . ?
C28 H28A 0.9500 . ?
C31 C32 1.432(9) . ?
C32 C33 1.346(10) . ?
C32 H32A 0.9500 . ?
C33 C34 1.382(10) . ?
C33 H33A 0.9500 . ?
C34 C39 1.410(9) . ?
C34 C35 1.415(10) . ?
C35 C36 1.343(11) . ?
C35 H35A 0.9500 . ?
C36 C37 1.379(11) . ?
C36 H36A 0.9500 . ?
C37 C38 1.381(9) . ?
C37 H37A 0.9500 . ?
C38 C39 1.394(9) . ?
C38 H38A 0.9500 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S C7S 1.564(6) . ?
C2S C3S 1.3900 . ?
C2S H2S 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3S 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4S 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
C7S H71S 0.9800 . ?
C7S H72S 0.9800 . ?
C7S H73S 0.9800 . ?
C1T C2T 1.3900 . ?
C1T C6T 1.3900 . ?
C1T C7T 1.568(7) . ?
C2T C3T 1.3900 . ?
C2T H2T 0.9500 . ?
C3T C4T 1.3900 . ?
C3T H3T 0.9500 . ?
C4T C5T 1.3900 . ?
C4T H4T 0.9500 . ?
C5T C6T 1.3900 . ?
C5T H5T 0.9500 . ?
C6T H6T 0.9500 . ?
C7T H71T 0.9800 . ?
C7T H72T 0.9800 . ?
C7T H73T 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Li1 Cl1 Li2 164.6(9) . . ?
Li1 Br1 Li2 153.2(8) . . ?
C1A Al1 C31 112.7(3) . . ?
C1A Al1 C11 114.6(3) . . ?
C31 Al1 C11 106.0(2) . . ?
C1A Al1 C21 112.4(3) . . ?
C31 Al1 C21 106.1(2) . . ?
C11 Al1 C21 104.4(2) . . ?
C1A Al1 Li2 178.7(3) . . ?
C31 Al1 Li2 66.5(2) . . ?
C11 Al1 Li2 66.7(2) . . ?
C21 Al1 Li2 67.2(2) . . ?
O1 Li1 O2 105.4(5) . . ?
O1 Li1 O3 107.4(6) . . ?
O2 Li1 O3 104.0(5) . . ?
O1 Li1 Cl1 115.2(7) . . ?
O2 Li1 Cl1 114.8(7) . . ?
O3 Li1 Cl1 109.2(7) . . ?
O1 Li1 Br1 114.0(6) . . ?
O2 Li1 Br1 108.7(6) . . ?
O3 Li1 Br1 116.3(6) . . ?
Cl1 Li1 Br1 7.9(9) . . ?
N1 Li2 N3 100.9(4) . . ?
N1 Li2 N2 102.9(4) . . ?
N3 Li2 N2 104.8(4) . . ?
N1 Li2 Cl1 114.1(6) . . ?
N3 Li2 Cl1 119.7(6) . . ?
N2 Li2 Cl1 112.5(5) . . ?
N1 Li2 Br1 118.2(5) . . ?
N3 Li2 Br1 112.4(5) . . ?
N2 Li2 Br1 115.7(5) . . ?
Cl1 Li2 Br1 7.3(8) . . ?
N1 Li2 Al1 64.5(3) . . ?
N3 Li2 Al1 64.8(3) . . ?
N2 Li2 Al1 64.3(3) . . ?
Cl1 Li2 Al1 175.4(6) . . ?
Br1 Li2 Al1 176.8(5) . . ?
C4' O1 C1' 108.8(5) . . ?
C1 O1 C4 104.4(8) . . ?
C4' O1 Li1 123.4(7) . . ?
C1' O1 Li1 124.6(9) . . ?
C1 O1 Li1 132.7(7) . . ?
C4 O1 Li1 122.6(8) . . ?
O1 C1 C2 109.4(6) . . ?
O1 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
O1 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?
C1 C2 C3 105.3(6) . . ?
C1 C2 H2A 110.7 . . ?
C3 C2 H2A 110.7 . . ?
C1 C2 H2B 110.7 . . ?
C3 C2 H2B 110.7 . . ?
H2A C2 H2B 108.8 . . ?
C2 C3 C4 104.9(6) . . ?
C2 C3 H3A 110.8 . . ?
C4 C3 H3A 110.8 . . ?
C2 C3 H3B 110.8 . . ?
C4 C3 H3B 110.8 . . ?
H3A C3 H3B 108.8 . . ?
O1 C4 C3 108.2(7) . . ?
O1 C4 H4A 110.1 . . ?
C3 C4 H4A 110.1 . . ?
O1 C4 H4B 110.1 . . ?
C3 C4 H4B 110.1 . . ?
H4A C4 H4B 108.4 . . ?
O1 C1' C2' 109.4(6) . . ?
O1 C1' H1A' 109.8 . . ?
C2' C1' H1A' 109.8 . . ?
O1 C1' H1B' 109.8 . . ?
C2' C1' H1B' 109.8 . . ?
H1A' C1' H1B' 108.2 . . ?
C1' C2' C3' 106.8(6) . . ?
C1' C2' H2A' 110.4 . . ?
C3' C2' H2A' 110.4 . . ?
C1' C2' H2B' 110.4 . . ?
C3' C2' H2B' 110.4 . . ?
H2A' C2' H2B' 108.6 . . ?
C2' C3' C4' 105.3(5) . . ?
C2' C3' H3A' 110.7 . . ?
C4' C3' H3A' 110.7 . . ?
C2' C3' H3B' 110.7 . . ?
C4' C3' H3B' 110.7 . . ?
H3A' C3' H3B' 108.8 . . ?
O1 C4' C3' 109.6(6) . . ?
O1 C4' H4A' 109.8 . . ?
C3' C4' H4A' 109.8 . . ?
O1 C4' H4B' 109.8 . . ?
C3' C4' H4B' 109.8 . . ?
H4A' C4' H4B' 108.2 . . ?
C5' O2 C8' 104.7(6) . . ?
C8 O2 C5 109.8(4) . . ?
C5' O2 Li1 137.1(9) . . ?
C8' O2 Li1 117.0(5) . . ?
C8 O2 Li1 117.0(5) . . ?
C5 O2 Li1 113.4(8) . . ?
O2 C5 C6 108.8(6) . . ?
O2 C5 H5A 109.9 . . ?
C6 C5 H5A 109.9 . . ?
O2 C5 H5B 109.9 . . ?
C6 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
C5 C6 C7 106.2(5) . . ?
C5 C6 H6A 110.5 . . ?
C7 C6 H6A 110.5 . . ?
C5 C6 H6B 110.5 . . ?
C7 C6 H6B 110.5 . . ?
H6A C6 H6B 108.7 . . ?
C6 C7 C8 106.5(4) . . ?
C6 C7 H7A 110.4 . . ?
C8 C7 H7A 110.4 . . ?
C6 C7 H7B 110.4 . . ?
C8 C7 H7B 110.4 . . ?
H7A C7 H7B 108.6 . . ?
O2 C8 C7 108.3(4) . . ?
O2 C8 H8A 110.0 . . ?
C7 C8 H8A 110.0 . . ?
O2 C8 H8B 110.0 . . ?
C7 C8 H8B 110.0 . . ?
H8A C8 H8B 108.4 . . ?
O2 C5' C6' 110.1(6) . . ?
O2 C5' H5A' 109.6 . . ?
C6' C5' H5A' 109.6 . . ?
O2 C5' H5B' 109.6 . . ?
C6' C5' H5B' 109.6 . . ?
H5A' C5' H5B' 108.2 . . ?
C5' C6' C7' 104.3(5) . . ?
C5' C6' H6A' 110.9 . . ?
C7' C6' H6A' 110.9 . . ?
C5' C6' H6B' 110.9 . . ?
C7' C6' H6B' 110.9 . . ?
H6A' C6' H6B' 108.9 . . ?
C8' C7' C6' 102.2(5) . . ?
C8' C7' H7A' 111.3 . . ?
C6' C7' H7A' 111.3 . . ?
C8' C7' H7B' 111.3 . . ?
C6' C7' H7B' 111.3 . . ?
H7A' C7' H7B' 109.2 . . ?
O2 C8' C7' 108.3(4) . . ?
O2 C8' H8A' 110.0 . . ?
C7' C8' H8A' 110.0 . . ?
O2 C8' H8B' 110.0 . . ?
C7' C8' H8B' 110.0 . . ?
H8A' C8' H8B' 108.4 . . ?
C103 O3 C100 107.3(5) . . ?
C103 O3 Li1 124.7(6) . . ?
C100 O3 Li1 126.2(5) . . ?
O3 C100 C101 106.3(6) . . ?
O3 C100 H10A 110.5 . . ?
C101 C100 H10A 110.5 . . ?
O3 C100 H10B 110.5 . . ?
C101 C100 H10B 110.5 . . ?
H10A C100 H10B 108.7 . . ?
C102 C101 C100 104.3(6) . . ?
C102 C101 H10C 110.9 . . ?
C100 C101 H10C 110.9 . . ?
C102 C101 H10D 110.9 . . ?
C100 C101 H10D 110.9 . . ?
H10C C101 H10D 108.9 . . ?
C103 C102 C101 106.5(7) . . ?
C103 C102 H10E 110.4 . . ?
C101 C102 H10E 110.4 . . ?
C103 C102 H10F 110.4 . . ?
C101 C102 H10F 110.4 . . ?
H10E C102 H10F 108.6 . . ?
O3 C103 C102 109.7(8) . . ?
O3 C103 H10G 109.7 . . ?
C102 C103 H10G 109.7 . . ?
O3 C103 H10H 109.7 . . ?
C102 C103 H10H 109.7 . . ?
H10G C103 H10H 108.2 . . ?
C11 N1 C19 119.7(5) . . ?
C11 N1 Li2 110.7(4) . . ?
C19 N1 Li2 129.5(4) . . ?
C21 N2 C29 119.9(5) . . ?
C21 N2 Li2 110.9(4) . . ?
C29 N2 Li2 129.2(5) . . ?
C31 N3 C39 120.2(5) . . ?
C31 N3 Li2 109.9(4) . . ?
C39 N3 Li2 129.8(5) . . ?
C2A C1A Al1 115.5(6) . . ?
C2A C1A H1AA 108.4 . . ?
Al1 C1A H1AA 108.4 . . ?
C2A C1A H1AB 108.4 . . ?
Al1 C1A H1AB 108.4 . . ?
H1AA C1A H1AB 107.5 . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
C1A C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
N1 C11 C12 118.6(5) . . ?
N1 C11 Al1 117.9(4) . . ?
C12 C11 Al1 123.5(5) . . ?
C13 C12 C11 122.0(6) . . ?
C13 C12 H12A 119.0 . . ?
C11 C12 H12A 119.0 . . ?
C12 C13 C14 119.7(6) . . ?
C12 C13 H13A 120.2 . . ?
C14 C13 H13A 120.2 . . ?
C13 C14 C19 117.3(6) . . ?
C13 C14 C15 124.7(6) . . ?
C19 C14 C15 117.9(7) . . ?
C16 C15 C14 122.1(7) . . ?
C16 C15 H15A 118.9 . . ?
C14 C15 H15A 118.9 . . ?
C15 C16 C17 119.5(7) . . ?
C15 C16 H16A 120.2 . . ?
C17 C16 H16A 120.2 . . ?
C18 C17 C16 121.2(7) . . ?
C18 C17 H17A 119.4 . . ?
C16 C17 H17A 119.4 . . ?
C17 C18 C19 120.0(6) . . ?
C17 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
N1 C19 C18 118.2(5) . . ?
N1 C19 C14 122.6(5) . . ?
C18 C19 C14 119.2(5) . . ?
N2 C21 C22 119.6(6) . . ?
N2 C21 Al1 117.6(4) . . ?
C22 C21 Al1 122.8(5) . . ?
C23 C22 C21 120.8(7) . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C24 C23 C22 120.0(6) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C29 116.9(6) . . ?
C23 C24 C25 123.1(7) . . ?
C29 C24 C25 120.0(7) . . ?
C26 C25 C24 119.9(7) . . ?
C26 C25 H25A 120.1 . . ?
C24 C25 H25A 120.1 . . ?
C25 C26 C27 120.9(7) . . ?
C25 C26 H26A 119.5 . . ?
C27 C26 H26A 119.5 . . ?
C26 C27 C28 120.7(8) . . ?
C26 C27 H27A 119.7 . . ?
C28 C27 H27A 119.7 . . ?
C27 C28 C29 120.7(7) . . ?
C27 C28 H28A 119.6 . . ?
C29 C28 H28A 119.6 . . ?
N2 C29 C24 122.8(6) . . ?
N2 C29 C28 119.4(5) . . ?
C24 C29 C28 117.8(6) . . ?
N3 C31 C32 118.5(6) . . ?
N3 C31 Al1 118.7(4) . . ?
C32 C31 Al1 122.8(5) . . ?
C33 C32 C31 121.2(7) . . ?
C33 C32 H32A 119.4 . . ?
C31 C32 H32A 119.4 . . ?
C32 C33 C34 121.1(6) . . ?
C32 C33 H33A 119.4 . . ?
C34 C33 H33A 119.4 . . ?
C33 C34 C39 117.2(6) . . ?
C33 C34 C35 124.5(7) . . ?
C39 C34 C35 118.3(7) . . ?
C36 C35 C34 121.3(7) . . ?
C36 C35 H35A 119.4 . . ?
C34 C35 H35A 119.4 . . ?
C35 C36 C37 120.1(7) . . ?
C35 C36 H36A 120.0 . . ?
C37 C36 H36A 120.0 . . ?
C36 C37 C38 121.2(8) . . ?
C36 C37 H37A 119.4 . . ?
C38 C37 H37A 119.4 . . ?
C37 C38 C39 119.5(7) . . ?
C37 C38 H38A 120.3 . . ?
C39 C38 H38A 120.3 . . ?
N3 C39 C38 118.8(5) . . ?
N3 C39 C34 121.6(6) . . ?
C38 C39 C34 119.6(6) . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S C7S 119.7(5) . . ?
C6S C1S C7S 119.7(5) . . ?
C1S C2S C3S 120.0 . . ?
C1S C2S H2S 120.0 . . ?
C3S C2S H2S 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C1S C6S H6S 120.0 . . ?
C1S C7S H71S 109.5 . . ?
C1S C7S H72S 109.5 . . ?
H71S C7S H72S 109.5 . . ?
C1S C7S H73S 109.5 . . ?
H71S C7S H73S 109.5 . . ?
H72S C7S H73S 109.5 . . ?
C2T C1T C6T 120.0 . . ?
C2T C1T C7T 120.8(6) . . ?
C6T C1T C7T 119.2(6) . . ?
C3T C2T C1T 120.0 . . ?
C3T C2T H2T 120.0 . . ?
C1T C2T H2T 120.0 . . ?
C2T C3T C4T 120.0 . . ?
C2T C3T H3T 120.0 . . ?
C4T C3T H3T 120.0 . . ?
C5T C4T C3T 120.0 . . ?
C5T C4T H4T 120.0 . . ?
C3T C4T H4T 120.0 . . ?
C6T C5T C4T 120.0 . . ?
C6T C5T H5T 120.0 . . ?
C4T C5T H5T 120.0 . . ?
C5T C6T C1T 120.0 . . ?
C5T C6T H6T 120.0 . . ?
C1T C6T H6T 120.0 . . ?
C1T C7T H71T 109.5 . . ?
C1T C7T H72T 109.5 . . ?
H71T C7T H72T 109.5 . . ?
C1T C7T H73T 109.5 . . ?
H71T C7T H73T 109.5 . . ?
H72T C7T H73T 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Li1 O1 C4' 166.8(13) . . . . ?
O3 Li1 O1 C4' -82.7(14) . . . . ?
Cl1 Li1 O1 C4' 39.1(15) . . . . ?
Br1 Li1 O1 C4' 47.7(15) . . . . ?
O2 Li1 O1 C1' -35.9(19) . . . . ?
O3 Li1 O1 C1' 74.6(19) . . . . ?
Cl1 Li1 O1 C1' -163.6(19) . . . . ?
Br1 Li1 O1 C1' -155.0(18) . . . . ?
O2 Li1 O1 C1 41.5(15) . . . . ?
O3 Li1 O1 C1 151.9(13) . . . . ?
Cl1 Li1 O1 C1 -86.2(15) . . . . ?
Br1 Li1 O1 C1 -77.6(15) . . . . ?
O2 Li1 O1 C4 -131.0(19) . . . . ?
O3 Li1 O1 C4 -21(2) . . . . ?
Cl1 Li1 O1 C4 101(2) . . . . ?
Br1 Li1 O1 C4 110(2) . . . . ?
C4 O1 C1 C2 -27(2) . . . . ?
Li1 O1 C1 C2 159.5(12) . . . . ?
O1 C1 C2 C3 16(2) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C1 O1 C4 C3 28(3) . . . . ?
Li1 O1 C4 C3 -158.2(14) . . . . ?
C2 C3 C4 O1 -18(3) . . . . ?
C4' O1 C1' C2' 1(3) . . . . ?
Li1 O1 C1' C2' -159.3(16) . . . . ?
O1 C1' C2' C3' 2(3) . . . . ?
C1' C2' C3' C4' -3(3) . . . . ?
C1' O1 C4' C3' -3(2) . . . . ?
Li1 O1 C4' C3' 157.4(12) . . . . ?
C2' C3' C4' O1 4(2) . . . . ?
O1 Li1 O2 C5' -19.0(18) . . . . ?
O3 Li1 O2 C5' -131.8(17) . . . . ?
Cl1 Li1 O2 C5' 108.9(18) . . . . ?
Br1 Li1 O2 C5' 103.6(17) . . . . ?
O1 Li1 O2 C8' 175.8(6) . . . . ?
O3 Li1 O2 C8' 63.0(7) . . . . ?
Cl1 Li1 O2 C8' -56.2(9) . . . . ?
Br1 Li1 O2 C8' -61.5(8) . . . . ?
O1 Li1 O2 C8 175.8(6) . . . . ?
O3 Li1 O2 C8 63.0(7) . . . . ?
Cl1 Li1 O2 C8 -56.2(9) . . . . ?
Br1 Li1 O2 C8 -61.5(8) . . . . ?
O1 Li1 O2 C5 -54.8(10) . . . . ?
O3 Li1 O2 C5 -167.6(8) . . . . ?
Cl1 Li1 O2 C5 73.1(11) . . . . ?
Br1 Li1 O2 C5 67.8(10) . . . . ?
C8 O2 C5 C6 -4.2(16) . . . . ?
Li1 O2 C5 C6 -137.2(12) . . . . ?
O2 C5 C6 C7 0.5(18) . . . . ?
C5 C6 C7 C8 3.2(17) . . . . ?
C5 O2 C8 C7 6.3(12) . . . . ?
Li1 O2 C8 C7 137.4(7) . . . . ?
C6 C7 C8 O2 -5.8(14) . . . . ?
C8' O2 C5' C6' 20(2) . . . . ?
Li1 O2 C5' C6' -146.4(13) . . . . ?
O2 C5' C6' C7' -1(2) . . . . ?
C5' C6' C7' C8' -17.7(19) . . . . ?
C5' O2 C8' C7' -32.3(14) . . . . ?
Li1 O2 C8' C7' 137.4(7) . . . . ?
C6' C7' C8' O2 31.3(14) . . . . ?
C103 O3 C100 C101 -22.3(9) . . . . ?
Li1 O3 C100 C101 172.6(6) . . . . ?
O3 C100 C101 C102 24.7(8) . . . . ?
C100 C101 C102 C103 -18.0(11) . . . . ?
C100 O3 C103 C102 11.0(12) . . . . ?
Li1 O3 C103 C102 176.4(8) . . . . ?
C101 C102 C103 O3 4.9(13) . . . . ?
C19 N1 C11 C12 1.4(7) . . . . ?
Li2 N1 C11 C12 -175.2(5) . . . . ?
C19 N1 C11 Al1 -178.3(3) . . . . ?
Li2 N1 C11 Al1 5.1(5) . . . . ?
N1 C11 C12 C13 -0.7(9) . . . . ?
Al1 C11 C12 C13 178.9(5) . . . . ?
C11 C12 C13 C14 -0.7(9) . . . . ?
C12 C13 C14 C19 1.4(9) . . . . ?
C12 C13 C14 C15 -177.7(6) . . . . ?
C13 C14 C15 C16 179.3(7) . . . . ?
C19 C14 C15 C16 0.1(10) . . . . ?
C14 C15 C16 C17 0.4(11) . . . . ?
C15 C16 C17 C18 -0.3(10) . . . . ?
C16 C17 C18 C19 -0.3(9) . . . . ?
C11 N1 C19 C18 178.5(5) . . . . ?
Li2 N1 C19 C18 -5.6(7) . . . . ?
C11 N1 C19 C14 -0.6(7) . . . . ?
Li2 N1 C19 C14 175.3(5) . . . . ?
C17 C18 C19 N1 -178.4(5) . . . . ?
C17 C18 C19 C14 0.8(8) . . . . ?
C13 C14 C19 N1 -0.8(8) . . . . ?
C15 C14 C19 N1 178.4(5) . . . . ?
C13 C14 C19 C18 -179.9(5) . . . . ?
C15 C14 C19 C18 -0.7(8) . . . . ?
C29 N2 C21 C22 1.1(8) . . . . ?
Li2 N2 C21 C22 179.2(5) . . . . ?
C29 N2 C21 Al1 -177.4(4) . . . . ?
Li2 N2 C21 Al1 0.6(5) . . . . ?
N2 C21 C22 C23 -0.6(10) . . . . ?
Al1 C21 C22 C23 177.9(5) . . . . ?
C21 C22 C23 C24 -1.5(10) . . . . ?
C22 C23 C24 C29 2.9(10) . . . . ?
C22 C23 C24 C25 -178.9(6) . . . . ?
C23 C24 C25 C26 -179.1(7) . . . . ?
C29 C24 C25 C26 -0.9(9) . . . . ?
C24 C25 C26 C27 1.3(11) . . . . ?
C25 C26 C27 C28 -1.1(11) . . . . ?
C26 C27 C28 C29 0.4(10) . . . . ?
C21 N2 C29 C24 0.4(8) . . . . ?
Li2 N2 C29 C24 -177.3(5) . . . . ?
C21 N2 C29 C28 179.5(5) . . . . ?
Li2 N2 C29 C28 1.8(8) . . . . ?
C23 C24 C29 N2 -2.4(9) . . . . ?
C25 C24 C29 N2 179.3(5) . . . . ?
C23 C24 C29 C28 178.5(6) . . . . ?
C25 C24 C29 C28 0.2(8) . . . . ?
C27 C28 C29 N2 -179.1(5) . . . . ?
C27 C28 C29 C24 0.0(9) . . . . ?
C39 N3 C31 C32 -0.4(8) . . . . ?
Li2 N3 C31 C32 176.3(5) . . . . ?
C39 N3 C31 Al1 179.5(4) . . . . ?
Li2 N3 C31 Al1 -3.8(5) . . . . ?
N3 C31 C32 C33 -1.3(10) . . . . ?
Al1 C31 C32 C33 178.8(6) . . . . ?
C31 C32 C33 C34 3.7(11) . . . . ?
C32 C33 C34 C39 -4.3(10) . . . . ?
C32 C33 C34 C35 177.9(7) . . . . ?
C33 C34 C35 C36 179.3(7) . . . . ?
C39 C34 C35 C36 1.4(10) . . . . ?
C34 C35 C36 C37 -1.9(11) . . . . ?
C35 C36 C37 C38 1.0(11) . . . . ?
C36 C37 C38 C39 0.3(10) . . . . ?
C31 N3 C39 C38 -179.6(5) . . . . ?
Li2 N3 C39 C38 4.4(8) . . . . ?
C31 N3 C39 C34 -0.3(8) . . . . ?
Li2 N3 C39 C34 -176.2(5) . . . . ?
C37 C38 C39 N3 178.6(5) . . . . ?
C37 C38 C39 C34 -0.8(9) . . . . ?
C33 C34 C39 N3 2.6(9) . . . . ?
C35 C34 C39 N3 -179.4(5) . . . . ?
C33 C34 C39 C38 -178.1(6) . . . . ?
C35 C34 C39 C38 -0.1(9) . . . . ?
C6S C1S C2S C3S 0.0 . . . . ?
C7S C1S C2S C3S 171.3(15) . . . . ?
C1S C2S C3S C4S 0.0 . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C3S C4S C5S C6S 0.0 . . . . ?
C4S C5S C6S C1S 0.0 . . . . ?
C2S C1S C6S C5S 0.0 . . . . ?
C7S C1S C6S C5S -171.3(15) . . . . ?
C6T C1T C2T C3T 0.0 . . . . ?
C7T C1T C2T C3T -180(2) . . . . ?
C1T C2T C3T C4T 0.0 . . . . ?
C2T C3T C4T C5T 0.0 . . . . ?
C3T C4T C5T C6T 0.0 . . . . ?
C4T C5T C6T C1T 0.0 . . . . ?
C2T C1T C6T C5T 0.0 . . . . ?
C7T C1T C6T C5T 180(2) . . . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4_Li_THF
_database_code_depnum_ccdc_archive 'CCDC 2097862'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2021-08-06 deposited with the CCDC.	2021-08-12 downloaded from the CCDC.
;
#CCDC-2097862
#===============================================================================
_audit_creation_method           SHELXL-2018/3

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Marina Rincon Nocito'
_cambridge_user_crsid            mr893
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             MRN201-d
_cambridge_data_id               DW_B1_0400
#-------------------------------------------------------------------------------
# start Validation Reply Form
_vrf_PLAT230_4_Li_THF            
;
PROBLEM: Hirshfeld Test Diff for    C13      --C14      .        8.0 s.u.  
RESPONSE: the ADPs of the C atoms in the Me-pyridyl rings show some elongation,
but there's no obvious value in applying ISOR restraints.
;
# end Validation Reply Form
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H34 Al Li N2 O2'
_chemical_formula_sum            'C22 H34 Al Li N2 O2'
_chemical_formula_weight         392.43

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'
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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.9054(4)
_cell_length_b                   15.1908(6)
_cell_length_c                   14.5647(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.935(2)
_cell_angle_gamma                90
_cell_volume                     2376.63(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9905
_cell_measurement_theta_min      4.24
_cell_measurement_theta_max      66.62

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.872
_shelx_estimated_absorpt_T_min   0.831
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6386
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-III'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34188
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.239
_diffrn_reflns_theta_max         66.689
_diffrn_reflns_theta_full        66.689
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4185
_reflns_number_gt                3508
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.

#===============================================================================
INTENSITY STATISTICS FOR DATASET # 1  DW_B1_0400_0m.hkl
#===============================================================================
 Resolution   #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge  Rsigma
#-------------------------------------------------------------------------------
  Inf - 3.52      68     68    100.0     3.79    116.10   42.63  0.0191  0.0176
 3.52 - 2.35     151    151    100.0     4.32     29.41   35.60  0.0201  0.0180
 2.35 - 1.83     225    225    100.0     5.57     17.99   38.98  0.0296  0.0180
 1.83 - 1.60     215    215    100.0     7.64     10.35   36.16  0.0343  0.0190
 1.60 - 1.45     222    222    100.0    11.02      9.34   47.04  0.0363  0.0143
 1.45 - 1.34     224    224    100.0    12.32      6.43   41.09  0.0438  0.0157
 1.34 - 1.26     225    225    100.0    11.10      4.90   33.96  0.0573  0.0193
 1.26 - 1.20     201    201    100.0    10.93      4.26   32.07  0.0606  0.0212
 1.20 - 1.14     257    257    100.0    10.72      3.60   28.43  0.0730  0.0231
 1.14 - 1.10     179    179    100.0    10.51      3.25   26.63  0.0814  0.0256
 1.10 - 1.06     240    240    100.0     9.10      2.54   20.34  0.1064  0.0348
 1.06 - 1.02     260    260    100.0     9.42      2.13   20.27  0.1138  0.0350
 1.02 - 1.00     151    151    100.0     8.81      2.35   21.22  0.1121  0.0314
 1.00 - 0.97     243    243    100.0     7.19      1.70   18.39  0.0730  0.0372
 0.97 - 0.94     280    280    100.0     6.66      1.59   16.80  0.0675  0.0385
 0.94 - 0.92     199    200     99.5     6.55      1.10   13.25  0.0925  0.0489
 0.92 - 0.90     234    236     99.2     5.86      1.20   14.10  0.0986  0.0490
 0.90 - 0.88     251    251    100.0     5.98      0.86   12.98  0.1025  0.0547
 0.88 - 0.87     125    125    100.0     5.70      0.72   11.23  0.1124  0.0625
 0.87 - 0.85     275    277     99.3     5.32      0.67   10.91  0.1115  0.0647
 0.85 - 0.84     145    153     94.8     4.50      0.54    9.59  0.1131  0.0779
#-------------------------------------------------------------------------------
 0.94 - 0.84    1229   1242     99.0     5.69      0.87   12.20  0.1022  0.0561
  Inf - 0.84    4370   4383     99.7     7.98      6.64   24.75  0.0471  0.0209
#===============================================================================
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0722P)²+1.0013P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4185
_refine_ls_number_parameters     257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1440
_refine_ls_wR_factor_gt          0.1336
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.041

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 0.48626(5) 0.67942(4) 0.20575(4) 0.04369(19) Uani 1 1 d . . . . .
Li1 Li 0.2324(3) 0.6515(2) 0.3186(2) 0.0386(7) Uani 1 1 d . . . . .
O1 O 0.09560(13) 0.73854(10) 0.29910(11) 0.0506(4) Uani 1 1 d . . . . .
O2 O 0.21588(12) 0.55558(10) 0.40689(10) 0.0465(4) Uani 1 1 d . . . . .
N1 N 0.39080(14) 0.71580(10) 0.38394(10) 0.0366(3) Uani 1 1 d . . . . .
N2 N 0.23928(15) 0.58632(10) 0.19619(10) 0.0389(4) Uani 1 1 d . . . . .
C1 C 0.6438(2) 0.6134(2) 0.2011(2) 0.0731(8) Uani 1 1 d . . . . .
H1A H 0.715340 0.651660 0.222347 0.110 Uiso 1 1 calc R U . . .
H1B H 0.645055 0.594386 0.136994 0.110 Uiso 1 1 calc R U . . .
H1C H 0.648010 0.561638 0.241787 0.110 Uiso 1 1 calc R U . . .
C2 C 0.4689(3) 0.78738(18) 0.1265(2) 0.0753(8) Uani 1 1 d . . . . .
H2A H 0.539942 0.826441 0.146591 0.113 Uiso 1 1 calc R U . . .
H2B H 0.391618 0.817975 0.132749 0.113 Uiso 1 1 calc R U . . .
H2C H 0.466475 0.770738 0.061193 0.113 Uiso 1 1 calc R U . . .
C3 C 0.1280(2) 0.82149(14) 0.26241(16) 0.0511(5) Uani 1 1 d . . . . .
H3A H 0.160890 0.812589 0.203826 0.061 Uiso 1 1 calc R U . . .
H3B H 0.192323 0.851722 0.307851 0.061 Uiso 1 1 calc R U . . .
C4 C 0.0115(2) 0.87447(16) 0.24473(19) 0.0642(6) Uani 1 1 d . . . . .
H4A H -0.035006 0.864411 0.180988 0.077 Uiso 1 1 calc R U . . .
H4B H 0.029356 0.938119 0.253433 0.077 Uiso 1 1 calc R U . . .
C5 C -0.0590(3) 0.8401(2) 0.3171(3) 0.0939(11) Uani 1 1 d . . . . .
H5A H -0.035690 0.872428 0.376584 0.113 Uiso 1 1 calc R U . . .
H5B H -0.149901 0.845682 0.295798 0.113 Uiso 1 1 calc R U . . .
C6 C -0.0221(2) 0.74652(19) 0.3284(2) 0.0768(8) Uani 1 1 d . . . . .
H6A H -0.015456 0.728440 0.394412 0.092 Uiso 1 1 calc R U . . .
H6B H -0.084677 0.708654 0.289798 0.092 Uiso 1 1 calc R U . . .
C7 C 0.3178(2) 0.49637(17) 0.4242(2) 0.0626(6) Uani 1 1 d . . . . .
H7A H 0.393652 0.523435 0.407639 0.075 Uiso 1 1 calc R U . . .
H7B H 0.299051 0.441497 0.387854 0.075 Uiso 1 1 calc R U . . .
C8 C 0.3346(3) 0.4783(2) 0.5249(2) 0.0812(9) Uani 1 1 d . . . . .
H8A H 0.388509 0.523426 0.560623 0.097 Uiso 1 1 calc R U . . .
H8B H 0.372454 0.419624 0.539355 0.097 Uiso 1 1 calc R U . . .
C9 C 0.2060(2) 0.4816(2) 0.54756(18) 0.0703(7) Uani 1 1 d . . . . .
H9A H 0.205267 0.514057 0.606398 0.084 Uiso 1 1 calc R U . . .
H9B H 0.173300 0.421497 0.553721 0.084 Uiso 1 1 calc R U . . .
C10 C 0.13016(19) 0.52915(15) 0.46630(15) 0.0485(5) Uani 1 1 d . . . . .
H10A H 0.065503 0.489728 0.432349 0.058 Uiso 1 1 calc R U . . .
H10B H 0.088856 0.581261 0.488145 0.058 Uiso 1 1 calc R U . . .
C11 C 0.49078(17) 0.71747(12) 0.33989(14) 0.0409(4) Uani 1 1 d . . . . .
C12 C 0.6032(2) 0.75091(16) 0.3896(2) 0.0625(6) Uani 1 1 d . . . . .
H12A H 0.674485 0.753406 0.360290 0.075 Uiso 1 1 calc R U . . .
C13 C 0.6120(3) 0.78040(17) 0.4810(2) 0.0712(8) Uani 1 1 d . . . . .
H13A H 0.688590 0.802531 0.513905 0.085 Uiso 1 1 calc R U . . .
C14 C 0.5101(3) 0.77722(15) 0.52264(17) 0.0609(6) Uani 1 1 d . . . . .
H14A H 0.514479 0.796295 0.585239 0.073 Uiso 1 1 calc R U . . .
C15 C 0.4003(2) 0.74589(13) 0.47266(14) 0.0471(5) Uani 1 1 d . . . . .
C16 C 0.2852(3) 0.74480(17) 0.51630(16) 0.0634(6) Uani 1 1 d . . . . .
H16A H 0.215743 0.770744 0.473073 0.095 Uiso 1 1 calc R U . . .
H16B H 0.299898 0.779005 0.574203 0.095 Uiso 1 1 calc R U . . .
H16C H 0.264735 0.683927 0.530080 0.095 Uiso 1 1 calc R U . . .
C21 C 0.34328(19) 0.59724(13) 0.15699(12) 0.0416(4) Uani 1 1 d . . . . .
C22 C 0.3510(3) 0.55054(17) 0.07490(15) 0.0651(7) Uani 1 1 d . . . . .
H22A H 0.423210 0.557222 0.047219 0.078 Uiso 1 1 calc R U . . .
C23 C 0.2584(4) 0.4959(2) 0.03360(19) 0.0868(10) Uani 1 1 d . . . . .
H23A H 0.265085 0.465799 -0.022462 0.104 Uiso 1 1 calc R U . . .
C24 C 0.1557(3) 0.48558(16) 0.07466(19) 0.0745(9) Uani 1 1 d . . . . .
H24A H 0.090379 0.447373 0.047674 0.089 Uiso 1 1 calc R U . . .
C25 C 0.1472(2) 0.53131(13) 0.15634(15) 0.0530(6) Uani 1 1 d . . . . .
C26 C 0.0357(2) 0.5221(2) 0.2021(2) 0.0771(8) Uani 1 1 d . . . . .
H26A H 0.016245 0.579119 0.227602 0.116 Uiso 1 1 calc R U . . .
H26B H 0.052873 0.478871 0.252603 0.116 Uiso 1 1 calc R U . . .
H26C H -0.035356 0.502288 0.156104 0.116 Uiso 1 1 calc R U . . .


_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 C2 1.996(2) . ?
Al1 C1 2.000(2) . ?
Al1 C21 2.028(2) . ?
Al1 C11 2.030(2) . ?
Li1 O2 1.971(3) . ?
Li1 O1 1.978(3) . ?
Li1 N2 2.052(3) . ?
Li1 N1 2.068(3) . ?
O1 C6 1.427(3) . ?
O1 C3 1.437(2) . ?
O2 C7 1.418(3) . ?
O2 C10 1.436(2) . ?
N1 C11 1.357(2) . ?
N1 C15 1.358(2) . ?
N2 C25 1.357(3) . ?
N2 C21 1.365(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.489(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.502(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.478(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.471(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.496(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.506(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.407(3) . ?
C12 C13 1.392(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.355(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.374(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.502(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C21 C22 1.405(3) . ?
C22 C23 1.364(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.366(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.394(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.491(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Al1 C1 112.91(12) . . ?
C2 Al1 C21 108.22(11) . . ?
C1 Al1 C21 106.98(11) . . ?
C2 Al1 C11 107.87(11) . . ?
C1 Al1 C11 107.27(11) . . ?
C21 Al1 C11 113.70(8) . . ?
O2 Li1 O1 115.86(15) . . ?
O2 Li1 N2 103.39(16) . . ?
O1 Li1 N2 109.70(15) . . ?
O2 Li1 N1 102.27(15) . . ?
O1 Li1 N1 107.43(16) . . ?
N2 Li1 N1 118.36(15) . . ?
C6 O1 C3 109.21(17) . . ?
C6 O1 Li1 135.20(16) . . ?
C3 O1 Li1 114.33(15) . . ?
C7 O2 C10 106.68(15) . . ?
C7 O2 Li1 115.31(15) . . ?
C10 O2 Li1 137.88(15) . . ?
C11 N1 C15 120.52(17) . . ?
C11 N1 Li1 117.82(15) . . ?
C15 N1 Li1 121.17(16) . . ?
C25 N2 C21 120.16(18) . . ?
C25 N2 Li1 122.25(17) . . ?
C21 N2 Li1 117.53(15) . . ?
Al1 C1 H1A 109.5 . . ?
Al1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Al1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Al1 C2 H2A 109.5 . . ?
Al1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Al1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O1 C3 C4 106.32(17) . . ?
O1 C3 H3A 110.5 . . ?
C4 C3 H3A 110.5 . . ?
O1 C3 H3B 110.5 . . ?
C4 C3 H3B 110.5 . . ?
H3A C3 H3B 108.7 . . ?
C3 C4 C5 102.5(2) . . ?
C3 C4 H4A 111.3 . . ?
C5 C4 H4A 111.3 . . ?
C3 C4 H4B 111.3 . . ?
C5 C4 H4B 111.3 . . ?
H4A C4 H4B 109.2 . . ?
C6 C5 C4 104.5(2) . . ?
C6 C5 H5A 110.9 . . ?
C4 C5 H5A 110.9 . . ?
C6 C5 H5B 110.9 . . ?
C4 C5 H5B 110.9 . . ?
H5A C5 H5B 108.9 . . ?
O1 C6 C5 106.8(2) . . ?
O1 C6 H6A 110.4 . . ?
C5 C6 H6A 110.4 . . ?
O1 C6 H6B 110.4 . . ?
C5 C6 H6B 110.4 . . ?
H6A C6 H6B 108.6 . . ?
O2 C7 C8 104.74(19) . . ?
O2 C7 H7A 110.8 . . ?
C8 C7 H7A 110.8 . . ?
O2 C7 H7B 110.8 . . ?
C8 C7 H7B 110.8 . . ?
H7A C7 H7B 108.9 . . ?
C7 C8 C9 104.7(2) . . ?
C7 C8 H8A 110.8 . . ?
C9 C8 H8A 110.8 . . ?
C7 C8 H8B 110.8 . . ?
C9 C8 H8B 110.8 . . ?
H8A C8 H8B 108.9 . . ?
C8 C9 C10 104.55(19) . . ?
C8 C9 H9A 110.8 . . ?
C10 C9 H9A 110.8 . . ?
C8 C9 H9B 110.8 . . ?
C10 C9 H9B 110.8 . . ?
H9A C9 H9B 108.9 . . ?
O2 C10 C9 106.32(16) . . ?
O2 C10 H10A 110.5 . . ?
C9 C10 H10A 110.5 . . ?
O2 C10 H10B 110.5 . . ?
C9 C10 H10B 110.5 . . ?
H10A C10 H10B 108.7 . . ?
N1 C11 C12 117.6(2) . . ?
N1 C11 Al1 124.16(13) . . ?
C12 C11 Al1 118.20(17) . . ?
C13 C12 C11 121.2(2) . . ?
C13 C12 H12A 119.4 . . ?
C11 C12 H12A 119.4 . . ?
C14 C13 C12 119.3(2) . . ?
C14 C13 H13A 120.3 . . ?
C12 C13 H13A 120.3 . . ?
C13 C14 C15 118.8(2) . . ?
C13 C14 H14A 120.6 . . ?
C15 C14 H14A 120.6 . . ?
N1 C15 C14 122.5(2) . . ?
N1 C15 C16 117.82(19) . . ?
C14 C15 C16 119.7(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C21 C22 118.1(2) . . ?
N2 C21 Al1 124.92(13) . . ?
C22 C21 Al1 116.97(18) . . ?
C23 C22 C21 122.3(3) . . ?
C23 C22 H22A 118.9 . . ?
C21 C22 H22A 118.9 . . ?
C22 C23 C24 118.5(2) . . ?
C22 C23 H23A 120.7 . . ?
C24 C23 H23A 120.7 . . ?
C23 C24 C25 119.7(2) . . ?
C23 C24 H24A 120.1 . . ?
C25 C24 H24A 120.1 . . ?
N2 C25 C24 121.3(2) . . ?
N2 C25 C26 117.8(2) . . ?
C24 C25 C26 120.9(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 O1 C3 C4 -15.8(3) . . . . ?
Li1 O1 C3 C4 175.04(18) . . . . ?
O1 C3 C4 C5 29.5(3) . . . . ?
C3 C4 C5 C6 -32.1(3) . . . . ?
C3 O1 C6 C5 -5.0(3) . . . . ?
Li1 O1 C6 C5 160.9(3) . . . . ?
C4 C5 C6 O1 23.5(4) . . . . ?
C10 O2 C7 C8 -36.6(3) . . . . ?
Li1 O2 C7 C8 139.9(2) . . . . ?
O2 C7 C8 C9 33.3(3) . . . . ?
C7 C8 C9 C10 -17.5(3) . . . . ?
C7 O2 C10 C9 25.2(3) . . . . ?
Li1 O2 C10 C9 -150.2(2) . . . . ?
C8 C9 C10 O2 -4.0(3) . . . . ?
C15 N1 C11 C12 0.3(3) . . . . ?
Li1 N1 C11 C12 -171.78(18) . . . . ?
C15 N1 C11 Al1 -177.21(14) . . . . ?
Li1 N1 C11 Al1 10.7(2) . . . . ?
N1 C11 C12 C13 0.6(3) . . . . ?
Al1 C11 C12 C13 178.26(19) . . . . ?
C11 C12 C13 C14 -0.3(4) . . . . ?
C12 C13 C14 C15 -0.8(4) . . . . ?
C11 N1 C15 C14 -1.5(3) . . . . ?
Li1 N1 C15 C14 170.27(19) . . . . ?
C11 N1 C15 C16 178.13(18) . . . . ?
Li1 N1 C15 C16 -10.1(3) . . . . ?
C13 C14 C15 N1 1.8(3) . . . . ?
C13 C14 C15 C16 -177.8(2) . . . . ?
C25 N2 C21 C22 0.3(3) . . . . ?
Li1 N2 C21 C22 177.79(18) . . . . ?
C25 N2 C21 Al1 178.13(14) . . . . ?
Li1 N2 C21 Al1 -4.4(2) . . . . ?
N2 C21 C22 C23 0.5(3) . . . . ?
Al1 C21 C22 C23 -177.5(2) . . . . ?
C21 C22 C23 C24 -1.0(4) . . . . ?
C22 C23 C24 C25 0.8(4) . . . . ?
C21 N2 C25 C24 -0.6(3) . . . . ?
Li1 N2 C25 C24 -177.94(19) . . . . ?
C21 N2 C25 C26 -179.86(19) . . . . ?
Li1 N2 C25 C26 2.8(3) . . . . ?
C23 C24 C25 N2 0.1(3) . . . . ?
C23 C24 C25 C26 179.3(2) . . . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 2096427'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2021-08-06 deposited with the CCDC.	2021-08-12 downloaded from the CCDC.
;
# CCDC-2096427
#===============================================================================
_audit_creation_method           SHELXL-2018/3

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Jess Waters'
_cambridge_user_crsid            jew50
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             JW274A
_cambridge_data_id               DW_K3_0075
#-------------------------------------------------------------------------------
# start Validation Reply Form
_vrf_PLAT910_5                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         26 Note  
RESPONSE: arises because a low-resolution cut-off of 5.8 angstrom is applied.
This is common practice for a Nonius KappaCCD instrument using Mo radiation,
where the low-resolution data are obscured by the beam stop.
;
# end Validation Reply Form
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H50 Al2 Li2 N4 O2, C4 H8 O'
_chemical_formula_sum            'C52 H58 Al2 Li2 N4 O3'
_chemical_formula_weight         854.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8075(2)
_cell_length_b                   13.5483(3)
_cell_length_c                   16.8949(4)
_cell_angle_alpha                88.7384(10)
_cell_angle_beta                 80.4185(11)
_cell_angle_gamma                70.9850(9)
_cell_volume                     2304.82(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    13444
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      25.35

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_F_000             908
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.110
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21216
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.575
_diffrn_reflns_theta_max         25.397
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             8324
_reflns_number_gt                5768
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.

#===============================================================================
INTENSITY STATISTICS FOR DATASET # 1  sortav.hkl
#===============================================================================
 Resolution   #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge  Rsigma
#-------------------------------------------------------------------------------
  Inf - 3.36     126    128     98.4     3.12    785.46   41.61  0.0425  0.0237
 3.36 - 2.25     294    294    100.0     3.44    284.86   33.49  0.0274  0.0228
 2.25 - 1.78     423    423    100.0     3.47    160.15   29.82  0.0337  0.0250
 1.78 - 1.56     421    421    100.0     3.40    118.36   25.82  0.0432  0.0283
 1.56 - 1.42     422    422    100.0     3.33     86.20   22.04  0.0475  0.0320
 1.42 - 1.32     410    410    100.0     3.42     68.72   19.86  0.0566  0.0369
 1.32 - 1.24     430    430    100.0     3.36     60.44   18.23  0.0594  0.0413
 1.24 - 1.18     408    408    100.0     3.38     46.91   15.10  0.0720  0.0483
 1.18 - 1.13     405    405    100.0     3.30     41.75   13.08  0.0810  0.0555
 1.13 - 1.08     495    495    100.0     3.27     37.51   12.20  0.0934  0.0611
 1.08 - 1.04     451    451    100.0     2.79     36.04   10.28  0.1011  0.0788
 1.04 - 1.01     406    406    100.0     2.53     29.84    9.44  0.1039  0.0935
 1.01 - 0.98     432    433     99.8     2.36     22.76    7.22  0.1192  0.1147
 0.98 - 0.96     335    335    100.0     2.11     19.55    6.11  0.1316  0.1414
 0.96 - 0.93     540    542     99.6     1.88     17.51    5.16  0.1676  0.1710
 0.93 - 0.91     399    400     99.8     1.69     15.79    4.02  0.1836  0.2117
 0.91 - 0.89     427    427    100.0     1.42     13.53    3.25  0.2820  0.2794
 0.89 - 0.87     510    512     99.6     1.41     13.52    3.16  0.1608  0.2777
 0.87 - 0.86     259    260     99.6     1.34     10.35    2.44  0.2233  0.3753
 0.86 - 0.84     516    531     97.2     1.30     10.44    2.34  0.2095  0.4015
 0.84 - 0.83     239    337     70.9     0.90      7.92    1.92  0.3120  0.5000
#-------------------------------------------------------------------------------
 0.93 - 0.83    2350   2467     95.3     1.36     12.31    2.94  0.2103  0.3103
  Inf - 0.83    8348   8470     98.6     2.51     63.32   12.54  0.0531  0.0543
#===============================================================================
;

_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0515P)²+1.5366P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8324
_refine_ls_number_parameters     574
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1400
_refine_ls_wR_factor_gt          0.1217
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.047

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 0.79225(7) 0.21982(6) 0.64938(4) 0.02966(19) Uani 1 1 d . . . . .
Al2 Al 0.67159(8) 0.22969(6) 0.84141(4) 0.03093(19) Uani 1 1 d . . . . .
Li1 Li 0.5503(4) 0.3517(3) 0.7139(3) 0.0358(10) Uani 1 1 d . . . . .
Li2 Li 0.5551(4) 0.1397(3) 0.7413(2) 0.0341(10) Uani 1 1 d . . . . .
O1 O 0.67559(16) 0.22053(12) 0.73649(9) 0.0287(4) Uani 1 1 d . . . . .
O2 O 0.60982(19) 0.02177(13) 0.65948(10) 0.0416(5) Uani 1 1 d . . . . .
N1 N 0.6369(2) 0.46659(15) 0.73340(12) 0.0319(5) Uani 1 1 d . . . . .
N2 N 0.5119(2) 0.36597(15) 0.59636(12) 0.0309(5) Uani 1 1 d . . . . .
N3 N 0.5367(2) 0.04686(16) 0.84469(12) 0.0341(5) Uani 1 1 d . . . . .
N4 N 0.3786(2) 0.27567(15) 0.77312(12) 0.0314(5) Uani 1 1 d . . . . .
C1 C 0.9621(3) 0.1015(2) 0.64418(17) 0.0399(6) Uani 1 1 d . . . . .
H1A H 0.945076 0.035312 0.635649 0.048 Uiso 1 1 calc R U . . .
H1B H 1.025886 0.109747 0.597298 0.048 Uiso 1 1 calc R U . . .
C2 C 1.0249(3) 0.0939(2) 0.71959(19) 0.0504(8) Uani 1 1 d . . . . .
H2A H 1.108787 0.035667 0.712621 0.076 Uiso 1 1 calc R U . . .
H2B H 0.964330 0.082032 0.765935 0.076 Uiso 1 1 calc R U . . .
H2C H 1.042016 0.159157 0.728593 0.076 Uiso 1 1 calc R U . . .
C3 C 0.7857(3) 0.3074(2) 0.87332(17) 0.0482(7) Uani 1 1 d . . . . .
H3A H 0.870942 0.283169 0.835559 0.058 Uiso 1 1 calc R U . . .
H3B H 0.742888 0.381759 0.862275 0.058 Uiso 1 1 calc R U . . .
C4 C 0.8199(4) 0.3054(3) 0.9554(2) 0.0742(11) Uani 1 1 d . . . . .
H4A H 0.824470 0.373796 0.969471 0.111 Uiso 1 1 calc R U . . .
H4B H 0.906129 0.251767 0.956491 0.111 Uiso 1 1 calc R U . . .
H4C H 0.751618 0.289343 0.994305 0.111 Uiso 1 1 calc R U . . .
C5 C 0.5740(3) 0.0004(2) 0.58474(17) 0.0478(7) Uani 1 1 d . . . . .
H5A H 0.568623 0.059589 0.548586 0.057 Uiso 1 1 calc R U . . .
H5B H 0.486679 -0.010801 0.594585 0.057 Uiso 1 1 calc R U . . .
C6 C 0.6822(4) -0.0980(3) 0.5474(2) 0.0674(10) Uani 1 1 d . . . . .
H6A H 0.647453 -0.157224 0.547861 0.081 Uiso 1 1 calc R U . . .
H6B H 0.717452 -0.086642 0.491210 0.081 Uiso 1 1 calc R U . . .
C7 C 0.7886(4) -0.1191(3) 0.59898(19) 0.0637(9) Uani 1 1 d . . . . .
H7A H 0.831538 -0.195075 0.604095 0.076 Uiso 1 1 calc R U . . .
H7B H 0.857194 -0.087623 0.576675 0.076 Uiso 1 1 calc R U . . .
C8 C 0.7132(3) -0.0679(2) 0.67821(19) 0.0600(9) Uani 1 1 d . . . . .
H8A H 0.675412 -0.116158 0.710821 0.072 Uiso 1 1 calc R U . . .
H8B H 0.772040 -0.047088 0.708597 0.072 Uiso 1 1 calc R U . . .
C11 C 0.7603(3) 0.45427(19) 0.68736(15) 0.0318(6) Uani 1 1 d . . . . .
C12 C 0.8322(2) 0.35637(19) 0.64591(15) 0.0328(6) Uani 1 1 d . . . . .
C13 C 0.9505(3) 0.3527(2) 0.59704(16) 0.0395(7) Uani 1 1 d . . . . .
H13A H 1.000135 0.289768 0.566973 0.047 Uiso 1 1 calc R U . . .
C14 C 1.0015(3) 0.4365(3) 0.58930(19) 0.0513(8) Uani 1 1 d . . . . .
H14A H 1.082113 0.429677 0.553899 0.062 Uiso 1 1 calc R U . . .
C15 C 0.9351(3) 0.5270(2) 0.63250(19) 0.0490(8) Uani 1 1 d . . . . .
H15A H 0.970746 0.582809 0.628559 0.059 Uiso 1 1 calc R U . . .
C16 C 0.8132(3) 0.5383(2) 0.68329(17) 0.0402(7) Uani 1 1 d . . . . .
C17 C 0.7409(3) 0.6307(2) 0.72883(19) 0.0489(8) Uani 1 1 d . . . . .
H17A H 0.774290 0.687669 0.726704 0.059 Uiso 1 1 calc R U . . .
C18 C 0.6242(3) 0.6383(2) 0.77543(18) 0.0479(8) Uani 1 1 d . . . . .
H18A H 0.576224 0.699775 0.807568 0.057 Uiso 1 1 calc R U . . .
C19 C 0.5733(3) 0.5548(2) 0.77647(16) 0.0388(7) Uani 1 1 d . . . . .
C20 C 0.4436(3) 0.5655(2) 0.82920(19) 0.0518(8) Uani 1 1 d . . . . .
H20A H 0.410385 0.510324 0.814602 0.078 Uiso 1 1 calc R U . . .
H20B H 0.379187 0.633923 0.822089 0.078 Uiso 1 1 calc R U . . .
H20C H 0.456108 0.559237 0.885445 0.078 Uiso 1 1 calc R U . . .
C21 C 0.5865(2) 0.29266(19) 0.53645(15) 0.0310(6) Uani 1 1 d . . . . .
C22 C 0.7086(3) 0.21795(19) 0.55158(15) 0.0329(6) Uani 1 1 d . . . . .
C23 C 0.7778(3) 0.1463(2) 0.48966(16) 0.0417(7) Uani 1 1 d . . . . .
H23A H 0.859997 0.096493 0.497121 0.050 Uiso 1 1 calc R U . . .
C24 C 0.7340(3) 0.1424(2) 0.41602(17) 0.0507(8) Uani 1 1 d . . . . .
H24A H 0.784713 0.089826 0.376301 0.061 Uiso 1 1 calc R U . . .
C25 C 0.6195(3) 0.2138(2) 0.40218(17) 0.0491(8) Uani 1 1 d . . . . .
H25A H 0.590280 0.211600 0.352424 0.059 Uiso 1 1 calc R U . . .
C26 C 0.5429(3) 0.2916(2) 0.46128(15) 0.0382(6) Uani 1 1 d . . . . .
C27 C 0.4267(3) 0.3708(2) 0.44853(18) 0.0455(7) Uani 1 1 d . . . . .
H27A H 0.396011 0.372550 0.398835 0.055 Uiso 1 1 calc R U . . .
C28 C 0.3583(3) 0.4447(2) 0.50675(17) 0.0421(7) Uani 1 1 d . . . . .
H28A H 0.281302 0.499463 0.497514 0.051 Uiso 1 1 calc R U . . .
C29 C 0.4023(3) 0.4396(2) 0.58102(16) 0.0364(6) Uani 1 1 d . . . . .
C30 C 0.3238(3) 0.5178(2) 0.64701(18) 0.0476(7) Uani 1 1 d . . . . .
H30A H 0.383821 0.543894 0.671337 0.071 Uiso 1 1 calc R U . . .
H30B H 0.276495 0.484515 0.687919 0.071 Uiso 1 1 calc R U . . .
H30C H 0.259496 0.576100 0.625019 0.071 Uiso 1 1 calc R U . . .
C31 C 0.6375(3) 0.01987(19) 0.88956(14) 0.0329(6) Uani 1 1 d . . . . .
C32 C 0.7162(3) 0.08625(19) 0.88854(15) 0.0347(6) Uani 1 1 d . . . . .
C33 C 0.8193(3) 0.0525(2) 0.93170(18) 0.0470(7) Uani 1 1 d . . . . .
H33A H 0.875492 0.093704 0.931634 0.056 Uiso 1 1 calc R U . . .
C34 C 0.8464(3) -0.0400(2) 0.9762(2) 0.0570(9) Uani 1 1 d . . . . .
H34A H 0.919882 -0.059880 1.003963 0.068 Uiso 1 1 calc R U . . .
C35 C 0.7674(3) -0.0996(2) 0.97872(18) 0.0505(8) Uani 1 1 d . . . . .
H35A H 0.783786 -0.160626 1.009570 0.061 Uiso 1 1 calc R U . . .
C36 C 0.6606(3) -0.0716(2) 0.93575(16) 0.0393(7) Uani 1 1 d . . . . .
C37 C 0.5733(3) -0.1298(2) 0.93812(17) 0.0463(7) Uani 1 1 d . . . . .
H37A H 0.585837 -0.190616 0.969051 0.056 Uiso 1 1 calc R U . . .
C38 C 0.4720(3) -0.0991(2) 0.89647(17) 0.0454(7) Uani 1 1 d . . . . .
H38A H 0.411619 -0.137083 0.898949 0.054 Uiso 1 1 calc R U . . .
C39 C 0.4560(3) -0.0098(2) 0.84897(16) 0.0394(7) Uani 1 1 d . . . . .
C40 C 0.3452(3) 0.0221(3) 0.80117(19) 0.0549(8) Uani 1 1 d . . . . .
H40A H 0.291181 0.095049 0.814860 0.082 Uiso 1 1 calc R U . . .
H40B H 0.289770 -0.022654 0.813623 0.082 Uiso 1 1 calc R U . . .
H40C H 0.382223 0.014794 0.743738 0.082 Uiso 1 1 calc R U . . .
C41 C 0.3605(3) 0.31819(18) 0.85039(15) 0.0324(6) Uani 1 1 d . . . . .
C42 C 0.4765(3) 0.30724(18) 0.88529(14) 0.0328(6) Uani 1 1 d . . . . .
C43 C 0.4495(3) 0.3547(2) 0.96143(16) 0.0418(7) Uani 1 1 d . . . . .
H43A H 0.522724 0.351330 0.986929 0.050 Uiso 1 1 calc R U . . .
C44 C 0.3211(3) 0.4074(2) 1.00307(18) 0.0500(8) Uani 1 1 d . . . . .
H44A H 0.309913 0.437528 1.055101 0.060 Uiso 1 1 calc R U . . .
C45 C 0.2137(3) 0.4151(2) 0.96912(18) 0.0503(8) Uani 1 1 d . . . . .
H45A H 0.127140 0.449866 0.997683 0.060 Uiso 1 1 calc R U . . .
C46 C 0.2296(3) 0.3715(2) 0.89135(16) 0.0398(7) Uani 1 1 d . . . . .
C47 C 0.1216(3) 0.3796(2) 0.85215(18) 0.0474(7) Uani 1 1 d . . . . .
H47A H 0.033545 0.414325 0.878624 0.057 Uiso 1 1 calc R U . . .
C48 C 0.1424(3) 0.3379(2) 0.77680(18) 0.0425(7) Uani 1 1 d . . . . .
H48A H 0.069654 0.343829 0.750192 0.051 Uiso 1 1 calc R U . . .
C49 C 0.2738(3) 0.28576(19) 0.73849(15) 0.0333(6) Uani 1 1 d . . . . .
C50 C 0.2969(3) 0.2371(2) 0.65620(16) 0.0402(6) Uani 1 1 d . . . . .
H50A H 0.392486 0.205269 0.637516 0.060 Uiso 1 1 calc R U . . .
H50B H 0.259201 0.290890 0.619145 0.060 Uiso 1 1 calc R U . . .
H50C H 0.254045 0.183285 0.658146 0.060 Uiso 1 1 calc R U . . .
O1S O 0.9590(3) 0.7409(2) 0.74875(18) 0.0958(10) Uani 1 1 d . . . . .
C1S C 0.9787(5) 0.6757(4) 0.8146(3) 0.0909(14) Uani 1 1 d . . . . .
H1SA H 1.009635 0.601556 0.795866 0.109 Uiso 1 1 calc R U . . .
H1SB H 0.894100 0.689464 0.852451 0.109 Uiso 1 1 calc R U . . .
C2S C 1.0765(4) 0.6958(4) 0.8545(3) 0.0884(13) Uani 1 1 d . . . . .
H2SA H 1.155083 0.632287 0.853071 0.106 Uiso 1 1 calc R U . . .
H2SB H 1.038900 0.718712 0.911142 0.106 Uiso 1 1 calc R U . . .
C3S C 1.1136(4) 0.7819(3) 0.8078(3) 0.0910(13) Uani 1 1 d . . . . .
H3SA H 1.117266 0.836522 0.844488 0.109 Uiso 1 1 calc R U . . .
H3SB H 1.200487 0.753727 0.772038 0.109 Uiso 1 1 calc R U . . .
C4S C 1.0060(4) 0.8228(3) 0.7616(3) 0.0855(13) Uani 1 1 d . . . . .
H4SA H 0.933968 0.881545 0.791704 0.103 Uiso 1 1 calc R U . . .
H4SB H 1.039008 0.848326 0.709644 0.103 Uiso 1 1 calc R U . . .


_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 1.7693(17) . ?
Al1 C1 1.995(3) . ?
Al1 C22 2.015(3) . ?
Al1 C12 2.029(3) . ?
Al1 Li1 2.704(4) . ?
Al1 Li2 3.251(4) . ?
Al2 O1 1.7720(17) . ?
Al2 C3 2.003(3) . ?
Al2 C32 2.023(3) . ?
Al2 C42 2.042(3) . ?
Al2 Li2 2.781(4) . ?
Al2 Li1 2.909(4) . ?
Li1 O1 1.926(5) . ?
Li1 N2 2.088(5) . ?
Li1 N1 2.117(5) . ?
Li1 N4 2.467(5) . ?
Li1 Li2 2.884(6) . ?
Li2 O1 1.947(4) . ?
Li2 O2 2.006(5) . ?
Li2 N3 2.151(4) . ?
Li2 N4 2.175(5) . ?
O2 C8 1.429(3) . ?
O2 C5 1.443(3) . ?
N1 C19 1.330(3) . ?
N1 C11 1.388(3) . ?
N2 C29 1.337(3) . ?
N2 C21 1.383(3) . ?
N3 C39 1.329(3) . ?
N3 C31 1.378(3) . ?
N4 C49 1.327(3) . ?
N4 C41 1.396(3) . ?
C1 C2 1.527(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.492(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.523(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.508(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.499(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C11 C16 1.427(4) . ?
C11 C12 1.429(4) . ?
C12 C13 1.388(4) . ?
C13 C14 1.410(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.357(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.412(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.406(4) . ?
C17 C18 1.346(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.407(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.496(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.428(3) . ?
C21 C22 1.436(4) . ?
C22 C23 1.381(4) . ?
C23 C24 1.411(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.352(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.413(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.406(4) . ?
C27 C28 1.355(4) . ?
C27 H27A 0.9500 . ?
C28 C29 1.407(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.495(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.424(4) . ?
C31 C36 1.424(3) . ?
C32 C33 1.380(4) . ?
C33 C34 1.419(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.349(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.409(4) . ?
C35 H35A 0.9500 . ?
C36 C37 1.408(4) . ?
C37 C38 1.346(4) . ?
C37 H37A 0.9500 . ?
C38 C39 1.415(4) . ?
C38 H38A 0.9500 . ?
C39 C40 1.497(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C46 1.426(4) . ?
C41 C42 1.436(4) . ?
C42 C43 1.394(4) . ?
C43 C44 1.408(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.352(4) . ?
C44 H44A 0.9500 . ?
C45 C46 1.413(4) . ?
C45 H45A 0.9500 . ?
C46 C47 1.409(4) . ?
C47 C48 1.358(4) . ?
C47 H47A 0.9500 . ?
C48 C49 1.412(4) . ?
C48 H48A 0.9500 . ?
C49 C50 1.499(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
O1S C4S 1.397(4) . ?
O1S C1S 1.406(4) . ?
C1S C2S 1.441(5) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.517(5) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.461(5) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 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 C1 112.98(10) . . ?
O1 Al1 C22 108.99(9) . . ?
C1 Al1 C22 111.12(11) . . ?
O1 Al1 C12 109.40(10) . . ?
C1 Al1 C12 108.94(11) . . ?
C22 Al1 C12 105.10(10) . . ?
O1 Al1 Li1 45.29(10) . . ?
C1 Al1 Li1 157.80(12) . . ?
C22 Al1 Li1 84.72(12) . . ?
C12 Al1 Li1 80.20(12) . . ?
O1 Al1 Li2 30.53(9) . . ?
C1 Al1 Li2 107.51(11) . . ?
C22 Al1 Li2 84.48(10) . . ?
C12 Al1 Li2 135.42(11) . . ?
Li1 Al1 Li2 57.03(12) . . ?
O1 Al2 C3 114.47(10) . . ?
O1 Al2 C32 110.57(10) . . ?
C3 Al2 C32 110.75(12) . . ?
O1 Al2 C42 103.61(9) . . ?
C3 Al2 C42 110.05(12) . . ?
C32 Al2 C42 106.90(10) . . ?
O1 Al2 Li2 44.06(10) . . ?
C3 Al2 Li2 158.53(12) . . ?
C32 Al2 Li2 82.15(11) . . ?
C42 Al2 Li2 80.82(12) . . ?
O1 Al2 Li1 40.06(10) . . ?
C3 Al2 Li1 104.03(12) . . ?
C32 Al2 Li1 142.93(12) . . ?
C42 Al2 Li1 71.43(11) . . ?
Li2 Al2 Li1 60.86(12) . . ?
O1 Li1 N2 115.5(2) . . ?
O1 Li1 N1 105.6(2) . . ?
N2 Li1 N1 107.0(2) . . ?
O1 Li1 N4 85.43(16) . . ?
N2 Li1 N4 98.94(18) . . ?
N1 Li1 N4 143.3(2) . . ?
O1 Li1 Al1 40.75(10) . . ?
N2 Li1 Al1 85.66(15) . . ?
N1 Li1 Al1 89.87(16) . . ?
N4 Li1 Al1 118.10(17) . . ?
O1 Li1 Li2 42.17(13) . . ?
N2 Li1 Li2 99.79(18) . . ?
N1 Li1 Li2 145.8(2) . . ?
N4 Li1 Li2 47.18(12) . . ?
Al1 Li1 Li2 71.09(13) . . ?
O1 Li1 Al2 36.31(9) . . ?
N2 Li1 Al2 151.5(2) . . ?
N1 Li1 Al2 90.07(16) . . ?
N4 Li1 Al2 78.33(12) . . ?
Al1 Li1 Al2 71.35(10) . . ?
Li2 Li1 Al2 57.39(11) . . ?
O1 Li2 O2 115.4(2) . . ?
O1 Li2 N3 117.9(2) . . ?
O2 Li2 N3 96.19(18) . . ?
O1 Li2 N4 93.49(18) . . ?
O2 Li2 N4 134.4(2) . . ?
N3 Li2 N4 100.49(19) . . ?
O1 Li2 Al2 39.26(9) . . ?
O2 Li2 Al2 138.5(2) . . ?
N3 Li2 Al2 81.47(14) . . ?
N4 Li2 Al2 86.11(15) . . ?
O1 Li2 Li1 41.61(13) . . ?
O2 Li2 Li1 127.3(2) . . ?
N3 Li2 Li1 135.9(2) . . ?
N4 Li2 Li1 56.30(14) . . ?
Al2 Li2 Li1 61.76(12) . . ?
O1 Li2 Al1 27.49(8) . . ?
O2 Li2 Al1 89.28(15) . . ?
N3 Li2 Al1 133.65(18) . . ?
N4 Li2 Al1 108.03(15) . . ?
Al2 Li2 Al1 65.27(9) . . ?
Li1 Li2 Al1 51.88(11) . . ?
Al1 O1 Al2 135.47(10) . . ?
Al1 O1 Li1 93.96(15) . . ?
Al2 O1 Li1 103.63(15) . . ?
Al1 O1 Li2 121.98(15) . . ?
Al2 O1 Li2 96.67(14) . . ?
Li1 O1 Li2 96.22(19) . . ?
C8 O2 C5 108.5(2) . . ?
C8 O2 Li2 113.7(2) . . ?
C5 O2 Li2 137.8(2) . . ?
C19 N1 C11 119.1(2) . . ?
C19 N1 Li1 124.2(2) . . ?
C11 N1 Li1 115.9(2) . . ?
C29 N2 C21 118.8(2) . . ?
C29 N2 Li1 119.0(2) . . ?
C21 N2 Li1 121.6(2) . . ?
C39 N3 C31 119.2(2) . . ?
C39 N3 Li2 119.0(2) . . ?
C31 N3 Li2 118.2(2) . . ?
C49 N4 C41 119.6(2) . . ?
C49 N4 Li2 118.9(2) . . ?
C41 N4 Li2 115.13(19) . . ?
C49 N4 Li1 120.93(18) . . ?
C41 N4 Li1 95.67(17) . . ?
Li2 N4 Li1 76.52(16) . . ?
C2 C1 Al1 113.55(19) . . ?
C2 C1 H1A 108.9 . . ?
Al1 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
Al1 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 Al2 123.3(2) . . ?
C4 C3 H3A 106.5 . . ?
Al2 C3 H3A 106.5 . . ?
C4 C3 H3B 106.5 . . ?
Al2 C3 H3B 106.5 . . ?
H3A C3 H3B 106.5 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O2 C5 C6 106.5(2) . . ?
O2 C5 H5A 110.4 . . ?
C6 C5 H5A 110.4 . . ?
O2 C5 H5B 110.4 . . ?
C6 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
C7 C6 C5 105.0(3) . . ?
C7 C6 H6A 110.7 . . ?
C5 C6 H6A 110.7 . . ?
C7 C6 H6B 110.7 . . ?
C5 C6 H6B 110.7 . . ?
H6A C6 H6B 108.8 . . ?
C8 C7 C6 103.1(3) . . ?
C8 C7 H7A 111.2 . . ?
C6 C7 H7A 111.2 . . ?
C8 C7 H7B 111.2 . . ?
C6 C7 H7B 111.2 . . ?
H7A C7 H7B 109.1 . . ?
O2 C8 C7 105.7(2) . . ?
O2 C8 H8A 110.6 . . ?
C7 C8 H8A 110.6 . . ?
O2 C8 H8B 110.6 . . ?
C7 C8 H8B 110.6 . . ?
H8A C8 H8B 108.7 . . ?
N1 C11 C16 119.7(2) . . ?
N1 C11 C12 118.7(2) . . ?
C16 C11 C12 121.6(2) . . ?
C13 C12 C11 115.1(2) . . ?
C13 C12 Al1 114.4(2) . . ?
C11 C12 Al1 130.45(19) . . ?
C12 C13 C14 124.0(3) . . ?
C12 C13 H13A 118.0 . . ?
C14 C13 H13A 118.0 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H15A 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C17 C16 C15 122.0(3) . . ?
C17 C16 C11 118.9(3) . . ?
C15 C16 C11 119.1(3) . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H17A 120.1 . . ?
C16 C17 H17A 120.1 . . ?
C17 C18 C19 119.9(3) . . ?
C17 C18 H18A 120.1 . . ?
C19 C18 H18A 120.1 . . ?
N1 C19 C18 122.6(3) . . ?
N1 C19 C20 118.9(2) . . ?
C18 C19 C20 118.5(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C26 120.6(2) . . ?
N2 C21 C22 118.5(2) . . ?
C26 C21 C22 120.9(2) . . ?
C23 C22 C21 115.6(2) . . ?
C23 C22 Al1 118.9(2) . . ?
C21 C22 Al1 125.17(19) . . ?
C22 C23 C24 124.0(3) . . ?
C22 C23 H23A 118.0 . . ?
C24 C23 H23A 118.0 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24A 120.1 . . ?
C23 C24 H24A 120.1 . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H25A 119.8 . . ?
C26 C25 H25A 119.8 . . ?
C27 C26 C25 122.7(3) . . ?
C27 C26 C21 118.0(3) . . ?
C25 C26 C21 119.2(3) . . ?
C28 C27 C26 120.3(3) . . ?
C28 C27 H27A 119.8 . . ?
C26 C27 H27A 119.8 . . ?
C27 C28 C29 119.4(3) . . ?
C27 C28 H28A 120.3 . . ?
C29 C28 H28A 120.3 . . ?
N2 C29 C28 122.7(3) . . ?
N2 C29 C30 117.5(2) . . ?
C28 C29 C30 119.7(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 C32 118.1(2) . . ?
N3 C31 C36 120.4(2) . . ?
C32 C31 C36 121.5(2) . . ?
C33 C32 C31 115.2(2) . . ?
C33 C32 Al2 120.0(2) . . ?
C31 C32 Al2 124.25(19) . . ?
C32 C33 C34 124.1(3) . . ?
C32 C33 H33A 118.0 . . ?
C34 C33 H33A 118.0 . . ?
C35 C34 C33 119.6(3) . . ?
C35 C34 H34A 120.2 . . ?
C33 C34 H34A 120.2 . . ?
C34 C35 C36 120.2(3) . . ?
C34 C35 H35A 119.9 . . ?
C36 C35 H35A 119.9 . . ?
C37 C36 C35 122.3(2) . . ?
C37 C36 C31 118.4(3) . . ?
C35 C36 C31 119.3(3) . . ?
C38 C37 C36 119.9(2) . . ?
C38 C37 H37A 120.1 . . ?
C36 C37 H37A 120.1 . . ?
C37 C38 C39 119.7(3) . . ?
C37 C38 H38A 120.2 . . ?
C39 C38 H38A 120.2 . . ?
N3 C39 C38 122.3(3) . . ?
N3 C39 C40 118.4(2) . . ?
C38 C39 C40 119.3(2) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N4 C41 C46 119.6(2) . . ?
N4 C41 C42 118.0(2) . . ?
C46 C41 C42 122.4(2) . . ?
C43 C42 C41 114.1(2) . . ?
C43 C42 Al2 116.2(2) . . ?
C41 C42 Al2 129.67(18) . . ?
C42 C43 C44 124.4(3) . . ?
C42 C43 H43A 117.8 . . ?
C44 C43 H43A 117.8 . . ?
C45 C44 C43 120.1(3) . . ?
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C44 C45 C46 120.3(3) . . ?
C44 C45 H45A 119.9 . . ?
C46 C45 H45A 119.9 . . ?
C47 C46 C45 122.8(3) . . ?
C47 C46 C41 118.5(3) . . ?
C45 C46 C41 118.7(3) . . ?
C48 C47 C46 120.4(3) . . ?
C48 C47 H47A 119.8 . . ?
C46 C47 H47A 119.8 . . ?
C47 C48 C49 119.1(3) . . ?
C47 C48 H48A 120.4 . . ?
C49 C48 H48A 120.4 . . ?
N4 C49 C48 122.7(2) . . ?
N4 C49 C50 118.1(2) . . ?
C48 C49 C50 119.2(2) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C4S O1S C1S 107.0(3) . . ?
O1S C1S C2S 109.1(3) . . ?
O1S C1S H1SA 109.9 . . ?
C2S C1S H1SA 109.9 . . ?
O1S C1S H1SB 109.9 . . ?
C2S C1S H1SB 109.9 . . ?
H1SA C1S H1SB 108.3 . . ?
C1S C2S C3S 105.0(3) . . ?
C1S C2S H2SA 110.7 . . ?
C3S C2S H2SA 110.7 . . ?
C1S C2S H2SB 110.7 . . ?
C3S C2S H2SB 110.7 . . ?
H2SA C2S H2SB 108.8 . . ?
C4S C3S C2S 102.9(3) . . ?
C4S C3S H3SA 111.2 . . ?
C2S C3S H3SA 111.2 . . ?
C4S C3S H3SB 111.2 . . ?
C2S C3S H3SB 111.2 . . ?
H3SA C3S H3SB 109.1 . . ?
O1S C4S C3S 107.1(3) . . ?
O1S C4S H4SA 110.3 . . ?
C3S C4S H4SA 110.3 . . ?
O1S C4S H4SB 110.3 . . ?
C3S C4S H4SB 110.3 . . ?
H4SA C4S H4SB 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Al1 O1 Al2 60.44(17) . . . . ?
C22 Al1 O1 Al2 -175.51(13) . . . . ?
C12 Al1 O1 Al2 -61.10(16) . . . . ?
Li1 Al1 O1 Al2 -114.0(2) . . . . ?
Li2 Al1 O1 Al2 146.1(2) . . . . ?
C1 Al1 O1 Li1 174.48(16) . . . . ?
C22 Al1 O1 Li1 -61.47(16) . . . . ?
C12 Al1 O1 Li1 52.94(17) . . . . ?
Li2 Al1 O1 Li1 -99.9(2) . . . . ?
C1 Al1 O1 Li2 -85.66(19) . . . . ?
C22 Al1 O1 Li2 38.39(19) . . . . ?
C12 Al1 O1 Li2 152.79(17) . . . . ?
Li1 Al1 O1 Li2 99.9(2) . . . . ?
C3 Al2 O1 Al1 27.68(19) . . . . ?
C32 Al2 O1 Al1 -98.24(15) . . . . ?
C42 Al2 O1 Al1 147.53(13) . . . . ?
Li2 Al2 O1 Al1 -151.6(2) . . . . ?
Li1 Al2 O1 Al1 110.4(2) . . . . ?
C3 Al2 O1 Li1 -82.68(19) . . . . ?
C32 Al2 O1 Li1 151.40(16) . . . . ?
C42 Al2 O1 Li1 37.17(17) . . . . ?
Li2 Al2 O1 Li1 98.1(2) . . . . ?
C3 Al2 O1 Li2 179.24(17) . . . . ?
C32 Al2 O1 Li2 53.32(17) . . . . ?
C42 Al2 O1 Li2 -60.91(16) . . . . ?
Li1 Al2 O1 Li2 -98.1(2) . . . . ?
C8 O2 C5 C6 -13.0(3) . . . . ?
Li2 O2 C5 C6 167.1(3) . . . . ?
O2 C5 C6 C7 -8.5(4) . . . . ?
C5 C6 C7 C8 25.3(4) . . . . ?
C5 O2 C8 C7 29.6(3) . . . . ?
Li2 O2 C8 C7 -150.4(3) . . . . ?
C6 C7 C8 O2 -33.8(4) . . . . ?
C19 N1 C11 C16 -3.6(3) . . . . ?
Li1 N1 C11 C16 166.5(2) . . . . ?
C19 N1 C11 C12 175.5(2) . . . . ?
Li1 N1 C11 C12 -14.4(3) . . . . ?
N1 C11 C12 C13 175.9(2) . . . . ?
C16 C11 C12 C13 -5.0(4) . . . . ?
N1 C11 C12 Al1 -6.2(3) . . . . ?
C16 C11 C12 Al1 172.91(19) . . . . ?
C11 C12 C13 C14 2.0(4) . . . . ?
Al1 C12 C13 C14 -176.2(2) . . . . ?
C12 C13 C14 C15 1.4(4) . . . . ?
C13 C14 C15 C16 -1.9(4) . . . . ?
C14 C15 C16 C17 -179.7(3) . . . . ?
C14 C15 C16 C11 -1.0(4) . . . . ?
N1 C11 C16 C17 2.5(4) . . . . ?
C12 C11 C16 C17 -176.6(2) . . . . ?
N1 C11 C16 C15 -176.3(2) . . . . ?
C12 C11 C16 C15 4.6(4) . . . . ?
C15 C16 C17 C18 179.0(3) . . . . ?
C11 C16 C17 C18 0.3(4) . . . . ?
C16 C17 C18 C19 -1.9(4) . . . . ?
C11 N1 C19 C18 2.1(4) . . . . ?
Li1 N1 C19 C18 -167.2(2) . . . . ?
C11 N1 C19 C20 -176.9(2) . . . . ?
Li1 N1 C19 C20 13.8(4) . . . . ?
C17 C18 C19 N1 0.8(4) . . . . ?
C17 C18 C19 C20 179.7(3) . . . . ?
C29 N2 C21 C26 -3.9(3) . . . . ?
Li1 N2 C21 C26 167.1(2) . . . . ?
C29 N2 C21 C22 176.0(2) . . . . ?
Li1 N2 C21 C22 -13.0(3) . . . . ?
N2 C21 C22 C23 179.4(2) . . . . ?
C26 C21 C22 C23 -0.7(3) . . . . ?
N2 C21 C22 Al1 -7.0(3) . . . . ?
C26 C21 C22 Al1 172.86(18) . . . . ?
C21 C22 C23 C24 -1.2(4) . . . . ?
Al1 C22 C23 C24 -175.2(2) . . . . ?
C22 C23 C24 C25 1.9(5) . . . . ?
C23 C24 C25 C26 -0.5(5) . . . . ?
C24 C25 C26 C27 176.7(3) . . . . ?
C24 C25 C26 C21 -1.3(4) . . . . ?
N2 C21 C26 C27 3.7(3) . . . . ?
C22 C21 C26 C27 -176.2(2) . . . . ?
N2 C21 C26 C25 -178.2(2) . . . . ?
C22 C21 C26 C25 2.0(4) . . . . ?
C25 C26 C27 C28 -178.8(3) . . . . ?
C21 C26 C27 C28 -0.7(4) . . . . ?
C26 C27 C28 C29 -1.9(4) . . . . ?
C21 N2 C29 C28 1.1(3) . . . . ?
Li1 N2 C29 C28 -170.1(2) . . . . ?
C21 N2 C29 C30 180.0(2) . . . . ?
Li1 N2 C29 C30 8.8(3) . . . . ?
C27 C28 C29 N2 1.9(4) . . . . ?
C27 C28 C29 C30 -177.0(2) . . . . ?
C39 N3 C31 C32 -175.4(2) . . . . ?
Li2 N3 C31 C32 26.2(3) . . . . ?
C39 N3 C31 C36 4.2(4) . . . . ?
Li2 N3 C31 C36 -154.2(2) . . . . ?
N3 C31 C32 C33 -177.2(2) . . . . ?
C36 C31 C32 C33 3.2(4) . . . . ?
N3 C31 C32 Al2 10.9(3) . . . . ?
C36 C31 C32 Al2 -168.69(19) . . . . ?
C31 C32 C33 C34 -1.4(4) . . . . ?
Al2 C32 C33 C34 170.9(2) . . . . ?
C32 C33 C34 C35 -1.1(5) . . . . ?
C33 C34 C35 C36 1.7(5) . . . . ?
C34 C35 C36 C37 -178.4(3) . . . . ?
C34 C35 C36 C31 0.2(4) . . . . ?
N3 C31 C36 C37 -3.7(4) . . . . ?
C32 C31 C36 C37 175.9(2) . . . . ?
N3 C31 C36 C35 177.6(2) . . . . ?
C32 C31 C36 C35 -2.8(4) . . . . ?
C35 C36 C37 C38 179.4(3) . . . . ?
C31 C36 C37 C38 0.8(4) . . . . ?
C36 C37 C38 C39 1.6(4) . . . . ?
C31 N3 C39 C38 -1.8(4) . . . . ?
Li2 N3 C39 C38 156.5(2) . . . . ?
C31 N3 C39 C40 178.7(2) . . . . ?
Li2 N3 C39 C40 -23.1(4) . . . . ?
C37 C38 C39 N3 -1.2(4) . . . . ?
C37 C38 C39 C40 178.4(3) . . . . ?
C49 N4 C41 C46 0.3(3) . . . . ?
Li2 N4 C41 C46 -151.4(2) . . . . ?
Li1 N4 C41 C46 130.9(2) . . . . ?
C49 N4 C41 C42 -178.9(2) . . . . ?
Li2 N4 C41 C42 29.4(3) . . . . ?
Li1 N4 C41 C42 -48.4(2) . . . . ?
N4 C41 C42 C43 178.1(2) . . . . ?
C46 C41 C42 C43 -1.1(3) . . . . ?
N4 C41 C42 Al2 -3.9(3) . . . . ?
C46 C41 C42 Al2 176.92(18) . . . . ?
C41 C42 C43 C44 1.4(4) . . . . ?
Al2 C42 C43 C44 -176.9(2) . . . . ?
C42 C43 C44 C45 -0.5(4) . . . . ?
C43 C44 C45 C46 -0.8(4) . . . . ?
C44 C45 C46 C47 -178.3(3) . . . . ?
C44 C45 C46 C41 1.0(4) . . . . ?
N4 C41 C46 C47 0.1(4) . . . . ?
C42 C41 C46 C47 179.3(2) . . . . ?
N4 C41 C46 C45 -179.2(2) . . . . ?
C42 C41 C46 C45 -0.1(4) . . . . ?
C45 C46 C47 C48 178.8(3) . . . . ?
C41 C46 C47 C48 -0.5(4) . . . . ?
C46 C47 C48 C49 0.5(4) . . . . ?
C41 N4 C49 C48 -0.3(3) . . . . ?
Li2 N4 C49 C48 150.3(2) . . . . ?
Li1 N4 C49 C48 -118.5(3) . . . . ?
C41 N4 C49 C50 -178.7(2) . . . . ?
Li2 N4 C49 C50 -28.1(3) . . . . ?
Li1 N4 C49 C50 63.1(3) . . . . ?
C47 C48 C49 N4 -0.1(4) . . . . ?
C47 C48 C49 C50 178.3(2) . . . . ?
C4S O1S C1S C2S -19.2(5) . . . . ?
O1S C1S C2S C3S 1.2(6) . . . . ?
C1S C2S C3S C4S 16.2(5) . . . . ?
C1S O1S C4S C3S 30.1(5) . . . . ?
C2S C3S C4S O1S -28.3(5) . . . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3a_Li_THF
_database_code_depnum_ccdc_archive 'CCDC 2096424'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2021-08-06 deposited with the CCDC.	2021-08-12 downloaded from the CCDC.
;
# CCDC-2096424
#===============================================================================
_audit_creation_method           SHELXL-2018/3

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Jess Waters'
_cambridge_user_crsid            jew50
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             JW274
_cambridge_data_id               DW_K1_0067
#-------------------------------------------------------------------------------
# start Validation Reply Form
_vrf_PLAT910_3a_Li_THF           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note  
RESPONSE: arises because a low-resolution cut-off of 5.8 angstrom is applied.
This is common practice for a Nonius KappaCCD instrument using Mo radiation,
where the low-resolution data are obscured by the beam stop.
;
# end Validation Reply Form
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H30 Al Li N2 O, 0.5(C7 H8)'
_chemical_formula_sum            'C29.50 H34 Al Li N2 O'
_chemical_formula_weight         466.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8424(3)
_cell_length_b                   10.1963(3)
_cell_length_c                   13.6820(5)
_cell_angle_alpha                76.7685(10)
_cell_angle_beta                 81.8527(11)
_cell_angle_gamma                89.3717(10)
_cell_volume                     1322.81(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    7122
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      25.35

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_F_000             498
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.100
_shelx_estimated_absorpt_T_min   0.966
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11615
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.682
_diffrn_reflns_theta_max         25.305
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             4751
_reflns_number_gt                3165
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.

#===============================================================================
INTENSITY STATISTICS FOR DATASET # 1  sortav.hkl
#===============================================================================
 Resolution   #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge  Rsigma
#-------------------------------------------------------------------------------
  Inf - 3.29      73     76     96.1     2.89    250.06   38.09  0.0604  0.0287
 3.29 - 2.26     165    165    100.0     3.39    104.24   39.15  0.0353  0.0212
 2.26 - 1.79     250    250    100.0     3.33     65.04   34.16  0.0320  0.0225
 1.79 - 1.56     235    235    100.0     3.32     34.23   29.72  0.0340  0.0257
 1.56 - 1.42     234    234    100.0     3.36     23.41   27.23  0.0421  0.0282
 1.42 - 1.32     254    254    100.0     3.24     19.45   22.89  0.0464  0.0330
 1.32 - 1.24     230    231     99.6     3.32     15.26   20.21  0.0484  0.0372
 1.24 - 1.18     240    240    100.0     3.15     11.67   16.36  0.0641  0.0453
 1.18 - 1.13     226    226    100.0     3.15     11.85   16.03  0.0653  0.0475
 1.13 - 1.08     288    288    100.0     2.98      8.27   12.10  0.0898  0.0658
 1.08 - 1.05     194    194    100.0     2.70      9.34   12.10  0.0803  0.0663
 1.05 - 1.01     287    287    100.0     2.35      6.22    8.99  0.1233  0.1019
 1.01 - 0.98     267    267    100.0     2.23      5.39    7.04  0.1193  0.1213
 0.98 - 0.96     194    194    100.0     1.88      4.20    5.48  0.1556  0.1868
 0.96 - 0.94     195    196     99.5     1.77      3.63    4.52  0.1985  0.2342
 0.94 - 0.91     342    343     99.7     1.69      3.21    3.78  0.2929  0.2700
 0.91 - 0.89     234    236     99.2     1.52      3.46    3.57  0.1719  0.2929
 0.89 - 0.88     152    155     98.1     1.35      2.63    2.31  0.2433  0.4372
 0.88 - 0.86     291    295     98.6     1.29      2.27    2.17  0.2229  0.4784
 0.86 - 0.84     297    309     96.1     1.21      1.72    1.53  0.3114  0.6628
 0.84 - 0.83     117    147     79.6     1.00      1.50    1.35  0.2969  0.7963
#-------------------------------------------------------------------------------
 0.93 - 0.83    1330   1382     96.2     1.35      2.48    2.45  0.2164  0.4311
  Inf - 0.83    4765   4822     98.8     2.42     19.26   13.66  0.0501  0.0503
#===============================================================================
;

_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          
;
H atoms on C1 are refined using AFIX 137 (placed geometrically, allowing
rotation around local 3-fold axis). The resulting positions are in good
agreement with positions visible in the difference Fourier map:

Q1 (= H1B)  0.21780   0.58510   0.89870
Q2 (= H1C)  0.09850   0.60420   0.86980
Q3 (= H1A)  0.18430   0.71630   0.89880
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0772P)²+0.3497P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4751
_refine_ls_number_parameters     336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1604
_refine_ls_wR_factor_gt          0.1442
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.040

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 0.24566(7) 0.78131(7) 0.71837(5) 0.0463(2) Uani 1 1 d . . . . .
Li1 Li 0.3380(5) 0.5174(4) 0.7782(3) 0.0572(11) Uani 1 1 d . . . . .
O1 O 0.2284(2) 0.34861(17) 0.84560(14) 0.0687(5) Uani 1 1 d . . . . .
N1 N 0.32726(19) 0.50982(17) 0.63136(15) 0.0453(5) Uani 1 1 d . . . . .
N2 N 0.5204(2) 0.60201(18) 0.79723(15) 0.0518(5) Uani 1 1 d . . . . .
C1 C 0.1806(3) 0.6634(3) 0.85738(19) 0.0611(7) Uani 1 1 d . . . . .
H1A H 0.164242 0.719573 0.907004 0.092 Uiso 1 1 calc R U . . .
H1B H 0.250928 0.597507 0.876735 0.092 Uiso 1 1 calc R U . . .
H1C H 0.095219 0.615966 0.855683 0.092 Uiso 1 1 calc R U . . .
C2 C 0.1610(3) 0.9606(3) 0.7168(2) 0.0710(8) Uani 1 1 d . . . . .
H2A H 0.180347 1.018425 0.648328 0.107 Uiso 1 1 calc R U . . .
H2B H 0.199681 1.002831 0.764588 0.107 Uiso 1 1 calc R U . . .
H2C H 0.061499 0.948585 0.736719 0.107 Uiso 1 1 calc R U . . .
C3 C 0.2067(5) 0.2708(4) 0.9491(3) 0.1134(15) Uani 1 1 d . . . . .
H3A H 0.181495 0.330082 0.996566 0.136 Uiso 1 1 calc R U . . .
H3B H 0.290871 0.222356 0.966518 0.136 Uiso 1 1 calc R U . . .
C4 C 0.0906(4) 0.1720(4) 0.9547(3) 0.1019(12) Uani 1 1 d . . . . .
H4A H 0.126058 0.087670 0.937429 0.122 Uiso 1 1 calc R U . . .
H4B H 0.036480 0.150000 1.023322 0.122 Uiso 1 1 calc R U . . .
C5 C 0.0071(4) 0.2440(4) 0.8790(3) 0.1162(14) Uani 1 1 d . . . . .
H5A H -0.058666 0.303728 0.908238 0.139 Uiso 1 1 calc R U . . .
H5B H -0.044200 0.180032 0.852406 0.139 Uiso 1 1 calc R U . . .
C6 C 0.1119(3) 0.3240(3) 0.7976(3) 0.0829(9) Uani 1 1 d . . . . .
H6A H 0.140445 0.273070 0.744866 0.100 Uiso 1 1 calc R U . . .
H6B H 0.073129 0.410419 0.765200 0.100 Uiso 1 1 calc R U . . .
C11 C 0.2396(2) 0.5905(2) 0.57332(17) 0.0449(6) Uani 1 1 d . . . . .
C12 C 0.1881(2) 0.7084(2) 0.60477(18) 0.0457(6) Uani 1 1 d . . . . .
C13 C 0.1003(3) 0.7830(3) 0.5438(2) 0.0566(7) Uani 1 1 d . . . . .
H13A H 0.064019 0.862700 0.561192 0.068 Uiso 1 1 calc R U . . .
C14 C 0.0614(3) 0.7481(3) 0.4576(2) 0.0714(8) Uani 1 1 d . . . . .
H14A H -0.000527 0.802525 0.419386 0.086 Uiso 1 1 calc R U . . .
C15 C 0.1129(3) 0.6368(3) 0.4297(2) 0.0719(8) Uani 1 1 d . . . . .
H15A H 0.088050 0.613930 0.370986 0.086 Uiso 1 1 calc R U . . .
C16 C 0.2027(3) 0.5546(3) 0.48627(19) 0.0577(7) Uani 1 1 d . . . . .
C17 C 0.2602(3) 0.4377(3) 0.4598(2) 0.0733(8) Uani 1 1 d . . . . .
H17A H 0.236426 0.411056 0.402113 0.088 Uiso 1 1 calc R U . . .
C18 C 0.3478(3) 0.3641(3) 0.5152(2) 0.0693(8) Uani 1 1 d . . . . .
H18A H 0.387926 0.286863 0.496051 0.083 Uiso 1 1 calc R U . . .
C19 C 0.3803(3) 0.4019(2) 0.6023(2) 0.0533(6) Uani 1 1 d . . . . .
C20 C 0.4755(3) 0.3176(3) 0.6659(2) 0.0687(8) Uani 1 1 d . . . . .
H20A H 0.525062 0.374882 0.698239 0.103 Uiso 1 1 calc R U . . .
H20B H 0.541302 0.274864 0.622839 0.103 Uiso 1 1 calc R U . . .
H20C H 0.422294 0.247952 0.718249 0.103 Uiso 1 1 calc R U . . .
C21 C 0.5577(2) 0.7282(2) 0.73694(17) 0.0450(6) Uani 1 1 d . . . . .
C22 C 0.4521(2) 0.8099(2) 0.69388(17) 0.0438(6) Uani 1 1 d . . . . .
C23 C 0.4981(3) 0.9328(2) 0.63073(19) 0.0523(6) Uani 1 1 d . . . . .
H23A H 0.431766 0.990174 0.600001 0.063 Uiso 1 1 calc R U . . .
C24 C 0.6355(3) 0.9785(3) 0.6089(2) 0.0612(7) Uani 1 1 d . . . . .
H24A H 0.660126 1.062807 0.563327 0.073 Uiso 1 1 calc R U . . .
C25 C 0.7321(3) 0.9018(3) 0.6533(2) 0.0623(7) Uani 1 1 d . . . . .
H25A H 0.824964 0.932962 0.639907 0.075 Uiso 1 1 calc R U . . .
C26 C 0.6964(3) 0.7757(2) 0.71934(19) 0.0530(6) Uani 1 1 d . . . . .
C27 C 0.7936(3) 0.6929(3) 0.7695(2) 0.0641(7) Uani 1 1 d . . . . .
H27A H 0.886893 0.721880 0.759827 0.077 Uiso 1 1 calc R U . . .
C28 C 0.7532(3) 0.5730(3) 0.8310(2) 0.0674(8) Uani 1 1 d . . . . .
H28A H 0.817907 0.518242 0.865893 0.081 Uiso 1 1 calc R U . . .
C29 C 0.6159(3) 0.5280(2) 0.8440(2) 0.0602(7) Uani 1 1 d . . . . .
C30 C 0.5703(4) 0.3935(3) 0.9111(3) 0.0860(10) Uani 1 1 d . . . . .
H30A H 0.469792 0.386644 0.921749 0.129 Uiso 1 1 calc R U . . .
H30B H 0.603354 0.383904 0.976591 0.129 Uiso 1 1 calc R U . . .
H30C H 0.607916 0.321849 0.878834 0.129 Uiso 1 1 calc R U . . .
C1S C 0.4266(7) 0.9787(7) 1.0616(4) 0.078(3) Uani 0.5 1 d G . P A -1
C2S C 0.5452(9) 1.0358(7) 1.0801(5) 0.082(4) Uani 0.5 1 d G . P A -1
H2S H 0.549990 1.052953 1.144942 0.099 Uiso 0.5 1 calc R U P A -1
C3S C 0.6569(6) 1.0678(6) 1.0038(8) 0.107(4) Uani 0.5 1 d G . P A -1
H3S H 0.737988 1.106766 1.016416 0.129 Uiso 0.5 1 calc R U P A -1
C4S C 0.6500(6) 1.0426(7) 0.9089(7) 0.091(5) Uani 0.5 1 d G . P A -1
H4S H 0.726293 1.064480 0.856739 0.109 Uiso 0.5 1 calc R U P A -1
C5S C 0.5313(7) 0.9856(6) 0.8904(4) 0.073(3) Uani 0.5 1 d G . P A -1
H5S H 0.526600 0.968384 0.825588 0.087 Uiso 0.5 1 calc R U P A -1
C6S C 0.4197(5) 0.9536(6) 0.9668(5) 0.064(3) Uani 0.5 1 d G . P A -1
H6S H 0.338600 0.914570 0.954114 0.077 Uiso 0.5 1 calc R U P A -1
C7S C 0.2931(18) 0.9400(19) 1.1411(13) 0.184(8) Uani 0.5 1 d . . P A -1
H7SA H 0.265450 0.846661 1.145155 0.275 Uiso 0.5 1 calc R U P A -1
H7SB H 0.219063 1.000224 1.119771 0.275 Uiso 0.5 1 calc R U P A -1
H7SC H 0.311459 0.949136 1.207778 0.275 Uiso 0.5 1 calc R U P A -1


_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 C2 1.998(2) . ?
Al1 C12 2.019(2) . ?
Al1 C1 2.024(3) . ?
Al1 C22 2.025(3) . ?
Al1 Li1 2.808(4) . ?
Li1 O1 2.002(5) . ?
Li1 N1 2.046(5) . ?
Li1 N2 2.075(5) . ?
O1 C3 1.443(4) . ?
O1 C6 1.451(4) . ?
N1 C19 1.330(3) . ?
N1 C11 1.390(3) . ?
N2 C29 1.340(3) . ?
N2 C21 1.382(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.514(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.472(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.499(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C11 C16 1.418(3) . ?
C11 C12 1.432(3) . ?
C12 C13 1.386(3) . ?
C13 C14 1.410(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.350(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.401(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.413(4) . ?
C17 C18 1.339(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.412(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.498(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.423(3) . ?
C21 C22 1.432(3) . ?
C22 C23 1.388(3) . ?
C23 C24 1.404(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.347(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.408(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.415(3) . ?
C27 C28 1.343(4) . ?
C27 H27A 0.9500 . ?
C28 C29 1.406(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.499(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S C7S 1.573(17) . ?
C2S C3S 1.3900 . ?
C2S H2S 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3S 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4S 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Al1 C12 109.09(11) . . ?
C2 Al1 C1 106.21(12) . . ?
C12 Al1 C1 112.96(11) . . ?
C2 Al1 C22 107.58(11) . . ?
C12 Al1 C22 109.03(10) . . ?
C1 Al1 C22 111.77(10) . . ?
C2 Al1 Li1 164.09(14) . . ?
C12 Al1 Li1 82.16(11) . . ?
C1 Al1 Li1 58.23(12) . . ?
C22 Al1 Li1 78.00(11) . . ?
O1 Li1 N1 97.50(19) . . ?
O1 Li1 N2 135.3(2) . . ?
N1 Li1 N2 113.6(2) . . ?
O1 Li1 Al1 128.8(2) . . ?
N1 Li1 Al1 84.21(14) . . ?
N2 Li1 Al1 87.26(14) . . ?
C1 Li1 Al1 44.64(9) . . ?
C3 O1 C6 108.0(3) . . ?
C3 O1 Li1 132.3(2) . . ?
C6 O1 Li1 115.4(2) . . ?
C19 N1 C11 119.5(2) . . ?
C19 N1 Li1 116.13(19) . . ?
C11 N1 Li1 122.23(18) . . ?
C29 N2 C21 118.7(2) . . ?
C29 N2 Li1 122.1(2) . . ?
C21 N2 Li1 117.00(18) . . ?
Al1 C1 H1A 109.5 . . ?
Al1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Al1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Al1 C2 H2A 109.5 . . ?
Al1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Al1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O1 C3 C4 105.7(3) . . ?
O1 C3 H3A 110.6 . . ?
C4 C3 H3A 110.6 . . ?
O1 C3 H3B 110.6 . . ?
C4 C3 H3B 110.6 . . ?
H3A C3 H3B 108.7 . . ?
C5 C4 C3 103.8(3) . . ?
C5 C4 H4A 111.0 . . ?
C3 C4 H4A 111.0 . . ?
C5 C4 H4B 111.0 . . ?
C3 C4 H4B 111.0 . . ?
H4A C4 H4B 109.0 . . ?
C4 C5 C6 103.2(3) . . ?
C4 C5 H5A 111.1 . . ?
C6 C5 H5A 111.1 . . ?
C4 C5 H5B 111.1 . . ?
C6 C5 H5B 111.1 . . ?
H5A C5 H5B 109.1 . . ?
O1 C6 C5 107.2(3) . . ?
O1 C6 H6A 110.3 . . ?
C5 C6 H6A 110.3 . . ?
O1 C6 H6B 110.3 . . ?
C5 C6 H6B 110.3 . . ?
H6A C6 H6B 108.5 . . ?
N1 C11 C16 120.1(2) . . ?
N1 C11 C12 118.0(2) . . ?
C16 C11 C12 121.9(2) . . ?
C13 C12 C11 114.7(2) . . ?
C13 C12 Al1 118.90(18) . . ?
C11 C12 Al1 126.09(17) . . ?
C12 C13 C14 124.2(3) . . ?
C12 C13 H13A 117.9 . . ?
C14 C13 H13A 117.9 . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14A 120.3 . . ?
C13 C14 H14A 120.3 . . ?
C14 C15 C16 120.8(3) . . ?
C14 C15 H15A 119.6 . . ?
C16 C15 H15A 119.6 . . ?
C15 C16 C17 123.0(3) . . ?
C15 C16 C11 118.9(3) . . ?
C17 C16 C11 118.1(2) . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17A 119.7 . . ?
C16 C17 H17A 119.7 . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H18A 120.2 . . ?
C19 C18 H18A 120.2 . . ?
N1 C19 C18 122.1(2) . . ?
N1 C19 C20 118.3(2) . . ?
C18 C19 C20 119.6(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C26 120.9(2) . . ?
N2 C21 C22 117.9(2) . . ?
C26 C21 C22 121.3(2) . . ?
C23 C22 C21 114.6(2) . . ?
C23 C22 Al1 114.86(16) . . ?
C21 C22 Al1 130.40(18) . . ?
C22 C23 C24 124.8(2) . . ?
C22 C23 H23A 117.6 . . ?
C24 C23 H23A 117.6 . . ?
C25 C24 C23 119.3(2) . . ?
C25 C24 H24A 120.3 . . ?
C23 C24 H24A 120.3 . . ?
C24 C25 C26 120.5(2) . . ?
C24 C25 H25A 119.8 . . ?
C26 C25 H25A 119.8 . . ?
C25 C26 C27 122.6(3) . . ?
C25 C26 C21 119.4(2) . . ?
C27 C26 C21 118.1(2) . . ?
C28 C27 C26 119.7(3) . . ?
C28 C27 H27A 120.2 . . ?
C26 C27 H27A 120.2 . . ?
C27 C28 C29 120.5(2) . . ?
C27 C28 H28A 119.7 . . ?
C29 C28 H28A 119.7 . . ?
N2 C29 C28 122.1(2) . . ?
N2 C29 C30 117.0(3) . . ?
C28 C29 C30 120.9(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S C7S 124.8(9) . . ?
C6S C1S C7S 115.2(9) . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S H2S 120.0 . . ?
C1S C2S H2S 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C1S C6S H6S 120.0 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 O1 C3 C4 13.6(4) . . . . ?
Li1 O1 C3 C4 168.5(3) . . . . ?
O1 C3 C4 C5 -30.4(4) . . . . ?
C3 C4 C5 C6 34.5(4) . . . . ?
C3 O1 C6 C5 8.1(4) . . . . ?
Li1 O1 C6 C5 -151.5(3) . . . . ?
C4 C5 C6 O1 -27.0(4) . . . . ?
C19 N1 C11 C16 2.6(3) . . . . ?
Li1 N1 C11 C16 -160.1(2) . . . . ?
C19 N1 C11 C12 -177.8(2) . . . . ?
Li1 N1 C11 C12 19.5(3) . . . . ?
N1 C11 C12 C13 -179.4(2) . . . . ?
C16 C11 C12 C13 0.1(3) . . . . ?
N1 C11 C12 Al1 6.8(3) . . . . ?
C16 C11 C12 Al1 -173.71(18) . . . . ?
C11 C12 C13 C14 0.5(4) . . . . ?
Al1 C12 C13 C14 174.8(2) . . . . ?
C12 C13 C14 C15 -1.1(4) . . . . ?
C13 C14 C15 C16 1.0(4) . . . . ?
C14 C15 C16 C17 -179.5(3) . . . . ?
C14 C15 C16 C11 -0.4(4) . . . . ?
N1 C11 C16 C15 179.3(2) . . . . ?
C12 C11 C16 C15 -0.2(4) . . . . ?
N1 C11 C16 C17 -1.6(4) . . . . ?
C12 C11 C16 C17 178.9(2) . . . . ?
C15 C16 C17 C18 178.5(3) . . . . ?
C11 C16 C17 C18 -0.5(4) . . . . ?
C16 C17 C18 C19 1.6(4) . . . . ?
C11 N1 C19 C18 -1.6(4) . . . . ?
Li1 N1 C19 C18 162.1(2) . . . . ?
C11 N1 C19 C20 179.5(2) . . . . ?
Li1 N1 C19 C20 -16.8(3) . . . . ?
C17 C18 C19 N1 -0.5(4) . . . . ?
C17 C18 C19 C20 178.4(3) . . . . ?
C29 N2 C21 C26 4.0(3) . . . . ?
Li1 N2 C21 C26 -159.3(2) . . . . ?
C29 N2 C21 C22 -175.3(2) . . . . ?
Li1 N2 C21 C22 21.4(3) . . . . ?
N2 C21 C22 C23 -177.3(2) . . . . ?
C26 C21 C22 C23 3.4(3) . . . . ?
N2 C21 C22 Al1 7.8(3) . . . . ?
C26 C21 C22 Al1 -171.49(17) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?
Al1 C22 C23 C24 175.2(2) . . . . ?
C22 C23 C24 C25 -1.9(4) . . . . ?
C23 C24 C25 C26 1.3(4) . . . . ?
C24 C25 C26 C27 -178.5(3) . . . . ?
C24 C25 C26 C21 1.6(4) . . . . ?
N2 C21 C26 C25 176.7(2) . . . . ?
C22 C21 C26 C25 -4.0(3) . . . . ?
N2 C21 C26 C27 -3.2(3) . . . . ?
C22 C21 C26 C27 176.1(2) . . . . ?
C25 C26 C27 C28 -179.4(3) . . . . ?
C21 C26 C27 C28 0.5(4) . . . . ?
C26 C27 C28 C29 1.4(4) . . . . ?
C21 N2 C29 C28 -2.1(4) . . . . ?
Li1 N2 C29 C28 160.3(2) . . . . ?
C21 N2 C29 C30 178.2(2) . . . . ?
Li1 N2 C29 C30 -19.4(4) . . . . ?
C27 C28 C29 N2 -0.7(4) . . . . ?
C27 C28 C29 C30 179.0(3) . . . . ?
C6S C1S C2S C3S 0.0 . . . . ?
C7S C1S C2S C3S -179.1(12) . . . . ?
C1S C2S C3S C4S 0.0 . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C3S C4S C5S C6S 0.0 . . . . ?
C4S C5S C6S C1S 0.0 . . . . ?
C2S C1S C6S C5S 0.0 . . . . ?
C7S C1S C6S C5S 179.2(11) . . . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1Li_2_Br_Li_THF
_database_code_depnum_ccdc_archive 'CCDC 2096426'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2021-08-06 deposited with the CCDC.	2021-08-12 downloaded from the CCDC.
;
# CCDC-2096426
#===============================================================================
_audit_creation_method           SHELXL-2018/3

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Raul Garcia-Rodriguez'
_cambridge_user_crsid            rg489
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             RG182
_cambridge_data_id               DW_B2_0043
#-------------------------------------------------------------------------------
# start Validation Reply Form
_vrf_PLAT234_1Li_2_Br_Li_THF     
;
PROBLEM: Large Hirshfeld Difference C7S      --C8S      .       0.27 Ang.  
RESPONSE: the atoms belong to a THF molecule coordinated to Li, which shows
relatively large ADPs, indicative of typical conformational flexibility.
Anisotropic ADPs are applied to the C atoms, with ISOR restraints applied.
This warning reflects the approximations of the model in this region.
;
_vrf_PLAT241_1Li_2_Br_Li_THF     
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C8S Check 
RESPONSE: the atoms belong to a THF molecule coordinated to Li, which shows
relatively large ADPs, indicative of typical conformational flexibility.
Anisotropic ADPs are applied to the C atoms, with ISOR restraints applied.
This warning reflects the approximations of the model in this region.
;
_vrf_PLAT242_1Li_2_Br_Li_THF     
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         O3 Check 
RESPONSE: this comparison is between the coordinated O atom of a THF
molecule and the C atoms that produce the other two validation alerts.
Hence, it reflects the comments made for the C atoms rather than the O atom.
;
# end Validation Reply Form
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C58 H46 Al2 Br Li2 N6 -, C16 H32 Li O4 +, C7 H8'
_chemical_formula_sum            'C81 H86 Al2 Br Li3 N6 O4'
_chemical_formula_weight         1362.24
_chemical_absolute_configuration ad

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'
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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   21.0518(6)
_cell_length_b                   21.3454(6)
_cell_length_c                   16.3309(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7338.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      58.90

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_F_000             2864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.409
_shelx_estimated_absorpt_T_min   0.786
_shelx_estimated_absorpt_T_max   0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6600
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            84666
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.706
_diffrn_reflns_theta_max         66.770
_diffrn_reflns_theta_full        66.770
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12996
_reflns_number_gt                10537
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.824
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.

Structure factors included contributions from the .fab file.

_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.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1309P)²+3.6529P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.003(7)
_refine_ls_abs_structure_details 
;
Flack x determined using 3971 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_number_reflns         12996
_refine_ls_number_parameters     847
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0682
_refine_ls_wR_factor_ref         0.2003
_refine_ls_wR_factor_gt          0.1855
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.776
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.081

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
Br1 Br 0.500000 0.500000 0.53153(7) 0.0505(3) Uani 1 2 d S T P . .
Al1 Al 0.72943(9) 0.43399(9) 0.37776(13) 0.0412(4) Uani 1 1 d . . . . .
N1 N 0.6192(2) 0.5083(3) 0.3378(3) 0.0353(11) Uani 1 1 d . . . . .
N2 N 0.6241(2) 0.3739(2) 0.4621(3) 0.0327(11) Uani 1 1 d . . . . .
N3 N 0.6909(2) 0.5125(2) 0.5117(3) 0.0382(12) Uani 1 1 d . . . . .
N4 N 0.6628(3) 0.0716(3) 0.0478(3) 0.0443(13) Uani 1 1 d . . . . .
N5 N 0.5332(2) 0.1192(2) 0.1639(3) 0.0369(12) Uani 1 1 d . . . . .
N6 N 0.5530(2) 0.1793(2) -0.0177(3) 0.0359(11) Uani 1 1 d . . . . .
Li1 Li 0.6055(5) 0.4743(5) 0.4601(6) 0.035(2) Uani 1 1 d . . . . .
C1 C 0.8097(4) 0.4056(4) 0.3268(5) 0.059(2) Uani 1 1 d . . . . .
H1A H 0.799392 0.377385 0.280584 0.070 Uiso 1 1 calc R U . . .
H1B H 0.832073 0.442506 0.304148 0.070 Uiso 1 1 calc R U . . .
C2 C 0.8549(4) 0.3710(5) 0.3859(6) 0.078(3) Uani 1 1 d . . . . .
H2A H 0.855270 0.392521 0.438963 0.117 Uiso 1 1 calc R U . . .
H2B H 0.897897 0.370731 0.362988 0.117 Uiso 1 1 calc R U . . .
H2C H 0.840206 0.327819 0.393423 0.117 Uiso 1 1 calc R U . . .
C11 C 0.6720(3) 0.4841(3) 0.3043(4) 0.0416(15) Uani 1 1 d . . . . .
C12 C 0.6868(4) 0.4971(4) 0.2212(4) 0.0526(17) Uani 1 1 d . . . . .
H12 H 0.722526 0.477585 0.196650 0.063 Uiso 1 1 calc R U . . .
C13 C 0.6504(4) 0.5373(5) 0.1761(5) 0.063(2) Uani 1 1 d . . . . .
H13 H 0.661649 0.546620 0.121122 0.075 Uiso 1 1 calc R U . . .
C14 C 0.5959(4) 0.5651(4) 0.2118(5) 0.0571(19) Uani 1 1 d . . . . .
C15 C 0.5820(3) 0.5485(3) 0.2932(4) 0.0415(15) Uani 1 1 d . . . . .
C16 C 0.5282(4) 0.5752(4) 0.3297(5) 0.0543(19) Uani 1 1 d . . . . .
H16 H 0.516828 0.563556 0.383856 0.065 Uiso 1 1 calc R U . . .
C17 C 0.4913(4) 0.6185(5) 0.2879(6) 0.076(3) Uani 1 1 d . . . . .
H17 H 0.455547 0.636775 0.314178 0.091 Uiso 1 1 calc R U . . .
C18 C 0.5058(5) 0.6351(6) 0.2090(6) 0.092(3) Uani 1 1 d . . . . .
H18 H 0.480466 0.665129 0.181019 0.110 Uiso 1 1 calc R U . . .
C19 C 0.5566(5) 0.6085(6) 0.1707(6) 0.088(3) Uani 1 1 d . . . . .
H19 H 0.565816 0.619393 0.115583 0.106 Uiso 1 1 calc R U . . .
C21 C 0.6784(3) 0.3620(3) 0.4228(4) 0.0382(14) Uani 1 1 d . . . . .
C22 C 0.6996(3) 0.2985(3) 0.4152(5) 0.0500(17) Uani 1 1 d . . . . .
H22 H 0.736588 0.289878 0.383820 0.060 Uiso 1 1 calc R U . . .
C23 C 0.6685(3) 0.2504(3) 0.4517(5) 0.0500(18) Uani 1 1 d . . . . .
H23 H 0.685049 0.209111 0.448584 0.060 Uiso 1 1 calc R U . . .
C24 C 0.6121(3) 0.2618(3) 0.4937(4) 0.0377(14) Uani 1 1 d . . . . .
C25 C 0.5902(3) 0.3247(3) 0.4966(4) 0.0318(13) Uani 1 1 d . . . . .
C26 C 0.5328(3) 0.3375(3) 0.5374(5) 0.0444(15) Uani 1 1 d . . . . .
H26 H 0.517433 0.379312 0.539376 0.053 Uiso 1 1 calc R U . . .
C27 C 0.4990(4) 0.2908(3) 0.5744(5) 0.0541(17) Uani 1 1 d . . . . .
H27 H 0.460242 0.300105 0.601644 0.065 Uiso 1 1 calc R U . . .
C28 C 0.5216(4) 0.2287(3) 0.5719(5) 0.0553(19) Uani 1 1 d . . . . .
H28 H 0.498142 0.196331 0.597974 0.066 Uiso 1 1 calc R U . . .
C29 C 0.5761(4) 0.2150(3) 0.5330(5) 0.0478(16) Uani 1 1 d . . . . .
H29 H 0.590623 0.172834 0.531990 0.057 Uiso 1 1 calc R U . . .
C31 C 0.7435(3) 0.4937(3) 0.4721(4) 0.0399(14) Uani 1 1 d . . . . .
C32 C 0.8038(3) 0.5177(3) 0.4952(5) 0.0536(19) Uani 1 1 d . . . . .
H32 H 0.840770 0.504491 0.466593 0.064 Uiso 1 1 calc R U . . .
C33 C 0.8094(4) 0.5602(4) 0.5590(5) 0.056(2) Uani 1 1 d . . . . .
H33 H 0.850055 0.575498 0.574394 0.067 Uiso 1 1 calc R U . . .
C34 C 0.7560(4) 0.5804(3) 0.6001(4) 0.0484(18) Uani 1 1 d . . . . .
C35 C 0.6965(3) 0.5560(3) 0.5749(4) 0.0408(15) Uani 1 1 d . . . . .
C36 C 0.6414(4) 0.5766(3) 0.6146(4) 0.0494(17) Uani 1 1 d . . . . .
H36 H 0.601265 0.560172 0.598797 0.059 Uiso 1 1 calc R U . . .
C37 C 0.6447(4) 0.6201(4) 0.6759(5) 0.060(2) Uani 1 1 d . . . . .
H37 H 0.606822 0.633774 0.701923 0.072 Uiso 1 1 calc R U . . .
C38 C 0.7027(5) 0.6447(4) 0.7006(5) 0.069(3) Uani 1 1 d . . . . .
H38 H 0.704304 0.675418 0.742661 0.083 Uiso 1 1 calc R U . . .
C39 C 0.7574(5) 0.6245(4) 0.6643(5) 0.065(2) Uani 1 1 d . . . . .
H39 H 0.797045 0.640494 0.682534 0.078 Uiso 1 1 calc R U . . .
Al2 Al 0.64136(9) 0.19506(9) 0.11635(12) 0.0373(4) Uani 1 1 d . . . . .
Br2 Br 0.500000 0.000000 -0.02393(8) 0.0642(3) Uani 1 2 d S T P . .
Li2 Li 0.5602(5) 0.0904(5) 0.0435(7) 0.041(2) Uani 1 1 d . . . . .
C3 C 0.6949(3) 0.2625(3) 0.1628(5) 0.0462(16) Uani 1 1 d . . . . .
H3A H 0.718941 0.244427 0.209214 0.055 Uiso 1 1 calc R U . . .
H3B H 0.726386 0.274419 0.120519 0.055 Uiso 1 1 calc R U . . .
C4 C 0.6638(4) 0.3223(4) 0.1930(5) 0.059(2) Uani 1 1 d . . . . .
H4A H 0.633532 0.337373 0.151887 0.089 Uiso 1 1 calc R U . . .
H4B H 0.696458 0.354313 0.202212 0.089 Uiso 1 1 calc R U . . .
H4C H 0.641383 0.313977 0.244436 0.089 Uiso 1 1 calc R U . . .
C41 C 0.6929(3) 0.1202(3) 0.0809(4) 0.0420(15) Uani 1 1 d . . . . .
C42 C 0.7599(4) 0.1182(4) 0.0892(5) 0.0552(19) Uani 1 1 d . . . . .
H42 H 0.781202 0.153816 0.110714 0.066 Uiso 1 1 calc R U . . .
C43 C 0.7946(4) 0.0675(5) 0.0678(5) 0.063(2) Uani 1 1 d . . . . .
H43 H 0.839334 0.067232 0.075430 0.076 Uiso 1 1 calc R U . . .
C44 C 0.7638(3) 0.0153(3) 0.0344(4) 0.0494(18) Uani 1 1 d . . . . .
C45 C 0.6974(3) 0.0193(3) 0.0229(4) 0.0456(16) Uani 1 1 d . . . . .
C46 C 0.6659(4) -0.0307(4) -0.0140(6) 0.068(2) Uani 1 1 d . . . . .
H46 H 0.621091 -0.029082 -0.020828 0.082 Uiso 1 1 calc R U . . .
C47 C 0.6991(5) -0.0827(4) -0.0406(6) 0.078(3) Uani 1 1 d . . . . .
H47 H 0.677198 -0.115745 -0.067338 0.094 Uiso 1 1 calc R U . . .
C48 C 0.7624(5) -0.0868(4) -0.0288(5) 0.068(2) Uani 1 1 d . . . . .
H48 H 0.784454 -0.123101 -0.046719 0.082 Uiso 1 1 calc R U . . .
C49 C 0.7954(5) -0.0397(5) 0.0084(5) 0.068(3) Uani 1 1 d . . . . .
H49 H 0.839830 -0.043807 0.016892 0.082 Uiso 1 1 calc R U . . .
C51 C 0.5732(3) 0.1636(3) 0.1927(4) 0.0409(15) Uani 1 1 d . . . . .
C52 C 0.5652(3) 0.1873(4) 0.2740(4) 0.0459(16) Uani 1 1 d . . . . .
H52 H 0.594595 0.216998 0.295071 0.055 Uiso 1 1 calc R U . . .
C53 C 0.5151(4) 0.1674(4) 0.3220(4) 0.057(2) Uani 1 1 d . . . . .
H53 H 0.509174 0.184509 0.375079 0.068 Uiso 1 1 calc R U . . .
C54 C 0.4728(3) 0.1215(3) 0.2921(4) 0.0439(16) Uani 1 1 d . . . . .
C55 C 0.4834(3) 0.0991(3) 0.2122(4) 0.0385(15) Uani 1 1 d . . . . .
C56 C 0.4407(4) 0.0545(3) 0.1794(5) 0.0507(17) Uani 1 1 d . . . . .
H56 H 0.446784 0.039225 0.125304 0.061 Uiso 1 1 calc R U . . .
C57 C 0.3907(4) 0.0331(4) 0.2251(5) 0.0562(19) Uani 1 1 d . . . . .
H57 H 0.362923 0.002407 0.202862 0.067 Uiso 1 1 calc R U . . .
C58 C 0.3799(4) 0.0561(4) 0.3046(5) 0.063(2) Uani 1 1 d . . . . .
H58 H 0.344808 0.041515 0.335748 0.075 Uiso 1 1 calc R U . . .
C59 C 0.4199(4) 0.0987(4) 0.3358(5) 0.057(2) Uani 1 1 d . . . . .
H59 H 0.412230 0.114214 0.389406 0.068 Uiso 1 1 calc R U . . .
C61 C 0.5928(3) 0.2214(3) 0.0162(4) 0.0409(15) Uani 1 1 d . . . . .
C62 C 0.5975(4) 0.2821(4) -0.0207(5) 0.069(3) Uani 1 1 d . . . . .
H62 H 0.624923 0.312292 0.003314 0.083 Uiso 1 1 calc R U . . .
C63 C 0.5648(5) 0.2979(4) -0.0876(6) 0.080(3) Uani 1 1 d . . . . .
H63 H 0.570683 0.337923 -0.111924 0.096 Uiso 1 1 calc R U . . .
C64 C 0.5214(4) 0.2551(4) -0.1220(5) 0.062(2) Uani 1 1 d . . . . .
C65 C 0.5159(3) 0.1955(3) -0.0845(4) 0.0409(15) Uani 1 1 d . . . . .
C66 C 0.4743(3) 0.1526(3) -0.1170(4) 0.0480(16) Uani 1 1 d . . . . .
H66 H 0.472161 0.111629 -0.094418 0.058 Uiso 1 1 calc R U . . .
C67 C 0.4352(4) 0.1683(4) -0.1826(5) 0.059(2) Uani 1 1 d . . . . .
H67 H 0.404920 0.139015 -0.202396 0.071 Uiso 1 1 calc R U . . .
C68 C 0.4405(4) 0.2262(4) -0.2189(5) 0.067(2) Uani 1 1 d . . . . .
H68 H 0.413927 0.236149 -0.264031 0.080 Uiso 1 1 calc R U . . .
C69 C 0.4822(5) 0.2687(4) -0.1920(6) 0.086(3) Uani 1 1 d . . . . .
H69 H 0.485890 0.307873 -0.219143 0.103 Uiso 1 1 calc R U . . .
Li3 Li 0.2471(8) 0.7495(6) 0.7629(9) 0.071(4) Uani 1 1 d . . . . .
O1 O 0.2898(3) 0.6708(3) 0.7483(4) 0.0702(17) Uani 1 1 d D . . . .
C1S C 0.2780(5) 0.6149(4) 0.7907(6) 0.080(3) Uani 1 1 d D . . . .
H1SA H 0.232277 0.604262 0.787771 0.097 Uiso 1 1 calc R U . . .
H1SB H 0.289827 0.619685 0.849063 0.097 Uiso 1 1 calc R U . . .
C2S C 0.3155(7) 0.5654(5) 0.7535(8) 0.124(5) Uani 1 1 d D . . . .
H2SA H 0.346059 0.548093 0.793617 0.149 Uiso 1 1 calc R U . . .
H2SB H 0.287569 0.531081 0.734357 0.149 Uiso 1 1 calc R U . . .
C3S C 0.3485(8) 0.5927(4) 0.6860(8) 0.118(5) Uani 1 1 d D . . . .
H3SA H 0.394583 0.584044 0.690121 0.141 Uiso 1 1 calc R U . . .
H3SB H 0.332665 0.575161 0.633695 0.141 Uiso 1 1 calc R U . . .
C4S C 0.3372(7) 0.6581(5) 0.6890(8) 0.132(6) Uani 1 1 d D . . . .
H4SA H 0.323013 0.673160 0.634695 0.158 Uiso 1 1 calc R U . . .
H4SB H 0.376855 0.680336 0.703591 0.158 Uiso 1 1 calc R U . . .
O2 O 0.3082(4) 0.8184(3) 0.7842(5) 0.103(3) Uani 1 1 d D . . . .
C5S C 0.3078(6) 0.8644(5) 0.8472(6) 0.095(3) Uani 1 1 d D . . . .
H5SA H 0.326049 0.846940 0.898261 0.113 Uiso 1 1 calc R U . . .
H5SB H 0.263822 0.878286 0.858575 0.113 Uiso 1 1 calc R U . . .
C6S C 0.3465(7) 0.9174(6) 0.8181(7) 0.111(4) Uani 1 1 d D . . . .
H6SA H 0.327505 0.957865 0.834932 0.133 Uiso 1 1 calc R U . . .
H6SB H 0.390327 0.914876 0.839732 0.133 Uiso 1 1 calc R U . . .
C7S C 0.3459(6) 0.9109(5) 0.7306(7) 0.099(4) Uani 1 1 d D . . . .
H7SA H 0.382422 0.932434 0.704788 0.119 Uiso 1 1 calc R U . . .
H7SB H 0.305824 0.926554 0.706366 0.119 Uiso 1 1 calc R U . . .
C8S C 0.3512(9) 0.8427(6) 0.7242(10) 0.173(9) Uani 1 1 d D . . . .
H8SA H 0.339179 0.828364 0.668652 0.207 Uiso 1 1 calc R U . . .
H8SB H 0.395201 0.828908 0.735750 0.207 Uiso 1 1 calc R U . . .
O3 O 0.1891(2) 0.7439(3) 0.8522(3) 0.0587(14) Uani 1 1 d D . . . .
C9S C 0.1971(5) 0.7562(8) 0.9357(5) 0.126(6) Uani 1 1 d D . . . .
H9SA H 0.216632 0.797920 0.943561 0.151 Uiso 1 1 calc R U . . .
H9SB H 0.225125 0.724270 0.960698 0.151 Uiso 1 1 calc R U . . .
C10S C 0.1341(4) 0.7543(5) 0.9739(5) 0.074(2) Uani 1 1 d D . . . .
H10A H 0.136288 0.733784 1.028142 0.089 Uiso 1 1 calc R U . . .
H10B H 0.117124 0.797220 0.980949 0.089 Uiso 1 1 calc R U . . .
C11S C 0.0950(5) 0.7190(7) 0.9191(6) 0.101(4) Uani 1 1 d D . . . .
H11A H 0.053093 0.739440 0.912392 0.121 Uiso 1 1 calc R U . . .
H11B H 0.088228 0.676087 0.940508 0.121 Uiso 1 1 calc R U . . .
C12S C 0.1281(5) 0.7169(8) 0.8422(7) 0.133(6) Uani 1 1 d D . . . .
H12A H 0.132289 0.672879 0.823727 0.159 Uiso 1 1 calc R U . . .
H12B H 0.103873 0.740288 0.800227 0.159 Uiso 1 1 calc R U . . .
O4 O 0.2067(5) 0.7679(3) 0.6629(4) 0.124(4) Uani 1 1 d D . . . .
C13S C 0.1925(7) 0.7305(5) 0.5974(8) 0.114(5) Uani 1 1 d D . . . .
H13A H 0.172081 0.691279 0.616272 0.137 Uiso 1 1 calc R U . . .
H13B H 0.231792 0.719474 0.567323 0.137 Uiso 1 1 calc R U . . .
C14S C 0.1491(10) 0.7655(7) 0.5439(12) 0.198(11) Uani 1 1 d D . . . .
H14A H 0.165744 0.766227 0.487226 0.238 Uiso 1 1 calc R U . . .
H14B H 0.106778 0.745348 0.543361 0.238 Uiso 1 1 calc R U . . .
C15S C 0.1443(8) 0.8263(6) 0.5742(9) 0.129(5) Uani 1 1 d D . . . .
H15A H 0.100801 0.834471 0.594473 0.154 Uiso 1 1 calc R U . . .
H15B H 0.154402 0.857134 0.530799 0.154 Uiso 1 1 calc R U . . .
C16S C 0.1890(12) 0.8304(6) 0.6391(12) 0.233(14) Uani 1 1 d D . . . .
H16A H 0.169903 0.852791 0.686228 0.279 Uiso 1 1 calc R U . . .
H16B H 0.226947 0.853995 0.620974 0.279 Uiso 1 1 calc R U . . .
C1T C 1.000000 0.500000 0.2576(9) 0.100(5) Uani 1 2 d S T P . .
H1T1 H 1.007437 0.457340 0.237584 0.149 Uiso 0.5 1 calc R U P . .
H1T2 H 0.958822 0.514977 0.237584 0.149 Uiso 0.5 1 calc R U P . .
H1T3 H 1.033741 0.527682 0.237584 0.149 Uiso 0.5 1 calc R U P . .
C2T C 1.000000 0.500000 0.3491(9) 0.068(3) Uani 1 2 d S T P . .
C3T C 0.9906(5) 0.5539(4) 0.3926(6) 0.079(3) Uani 1 1 d . . . . .
H3T H 0.983689 0.592122 0.364097 0.095 Uiso 1 1 calc R U . . .
C4T C 0.9909(5) 0.5541(4) 0.4776(7) 0.083(3) Uani 1 1 d . . . . .
H4T H 0.984758 0.592341 0.506204 0.100 Uiso 1 1 calc R U . . .
C5T C 1.000000 0.500000 0.5206(8) 0.068(3) Uani 1 2 d S T P . .
H5T H 0.999999 0.500000 0.578726 0.082 Uiso 1 2 calc R U P . .


_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
Br1 Li1 2.568(10) . ?
Br1 Li1 2.568(10) 2_665 ?
Al1 C1 1.978(7) . ?
Al1 C11 2.012(7) . ?
Al1 C21 2.014(7) . ?
Al1 C31 2.022(7) . ?
Al1 Li1 3.058(10) . ?
N1 C11 1.342(8) . ?
N1 C15 1.369(8) . ?
N1 Li1 2.145(11) . ?
N2 C21 1.334(8) . ?
N2 C25 1.390(8) . ?
N2 Li1 2.179(11) . ?
N3 C31 1.343(8) . ?
N3 C35 1.395(8) . ?
N3 Li1 2.145(11) . ?
N4 C41 1.331(9) . ?
N4 C45 1.393(8) . ?
N4 Li2 2.198(12) . ?
N5 C51 1.353(9) . ?
N5 C55 1.380(8) . ?
N5 Li2 2.137(12) . ?
N6 C61 1.348(8) . ?
N6 C65 1.385(8) . ?
N6 Li2 2.150(11) . ?
C1 C2 1.544(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C11 C12 1.419(9) . ?
C12 C13 1.365(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.418(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.407(10) . ?
C14 C19 1.411(12) . ?
C15 C16 1.402(10) . ?
C16 C17 1.386(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.371(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.363(15) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C21 C22 1.433(9) . ?
C22 C23 1.356(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(10) . ?
C23 H23 0.9500 . ?
C24 C29 1.410(10) . ?
C24 C25 1.420(9) . ?
C25 C26 1.405(9) . ?
C26 C27 1.367(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.408(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.344(11) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C31 C32 1.421(9) . ?
C32 C33 1.387(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.378(12) . ?
C33 H33 0.9500 . ?
C34 C39 1.409(11) . ?
C34 C35 1.417(9) . ?
C35 C36 1.401(10) . ?
C36 C37 1.368(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(12) . ?
C37 H37 0.9500 . ?
C38 C39 1.365(14) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
Al2 C3 1.980(7) . ?
Al2 C61 2.009(7) . ?
Al2 C41 2.016(7) . ?
Al2 C51 2.016(7) . ?
Al2 Li2 3.054(11) . ?
Br2 Li2 2.558(11) 2_655 ?
Br2 Li2 2.558(11) . ?
C3 C4 1.517(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C41 C42 1.417(10) . ?
C42 C43 1.352(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.400(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.413(10) . ?
C44 C49 1.414(11) . ?
C45 C46 1.393(12) . ?
C46 C47 1.381(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.350(14) . ?
C47 H47 0.9500 . ?
C48 C49 1.364(14) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C51 C52 1.430(10) . ?
C52 C53 1.381(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.411(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.406(10) . ?
C54 C59 1.410(10) . ?
C55 C56 1.415(10) . ?
C56 C57 1.369(10) . ?
C56 H56 0.9500 . ?
C57 C58 1.405(13) . ?
C57 H57 0.9500 . ?
C58 C59 1.340(12) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C61 C62 1.432(10) . ?
C62 C63 1.335(11) . ?
C62 H62 0.9500 . ?
C63 C64 1.408(11) . ?
C63 H63 0.9500 . ?
C64 C65 1.417(10) . ?
C64 C69 1.441(11) . ?
C65 C66 1.374(9) . ?
C66 C67 1.392(10) . ?
C66 H66 0.9500 . ?
C67 C68 1.374(11) . ?
C67 H67 0.9500 . ?
C68 C69 1.336(12) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
Li3 O4 1.882(18) . ?
Li3 O3 1.907(15) . ?
Li3 O1 1.920(15) . ?
Li3 O2 1.984(18) . ?
O1 C1S 1.402(8) . ?
O1 C4S 1.417(9) . ?
C1S C2S 1.452(10) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.428(11) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.416(11) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
O2 C5S 1.423(9) . ?
O2 C8S 1.432(10) . ?
C5S C6S 1.473(11) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S C7S 1.436(12) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S C8S 1.464(12) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
O3 C9S 1.398(9) . ?
O3 C12S 1.419(9) . ?
C9S C10S 1.465(10) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C10S C11S 1.432(10) . ?
C10S H10A 0.9900 . ?
C10S H10B 0.9900 . ?
C11S C12S 1.436(11) . ?
C11S H11A 0.9900 . ?
C11S H11B 0.9900 . ?
C12S H12A 0.9900 . ?
C12S H12B 0.9900 . ?
O4 C13S 1.367(9) . ?
O4 C16S 1.441(11) . ?
C13S C14S 1.469(11) . ?
C13S H13A 0.9900 . ?
C13S H13B 0.9900 . ?
C14S C15S 1.391(12) . ?
C14S H14A 0.9900 . ?
C14S H14B 0.9900 . ?
C15S C16S 1.420(12) . ?
C15S H15A 0.9900 . ?
C15S H15B 0.9900 . ?
C16S H16A 0.9900 . ?
C16S H16B 0.9900 . ?
C1T C2T 1.49(2) . ?
C1T H1T1 0.9800 . ?
C1T H1T2 0.9800 . ?
C1T H1T3 0.9800 . ?
C1T H1T1 0.9801 2_765 ?
C1T H1T2 0.9799 2_765 ?
C1T H1T3 0.9799 2_765 ?
C2T C3T 1.368(12) . ?
C2T C3T 1.368(12) 2_765 ?
C3T C4T 1.387(14) . ?
C3T H3T 0.9500 . ?
C4T C5T 1.364(12) . ?
C4T H4T 0.9500 . ?
C5T H5T 0.9500 . ?

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
Li1 Br1 Li1 126.0(5) . 2_665 ?
C1 Al1 C11 115.2(3) . . ?
C1 Al1 C21 112.1(3) . . ?
C11 Al1 C21 107.6(3) . . ?
C1 Al1 C31 112.9(3) . . ?
C11 Al1 C31 101.9(3) . . ?
C21 Al1 C31 106.3(3) . . ?
C1 Al1 Li1 178.2(3) . . ?
C11 Al1 Li1 66.4(3) . . ?
C21 Al1 Li1 66.3(3) . . ?
C31 Al1 Li1 67.2(3) . . ?
C11 N1 C15 119.8(5) . . ?
C11 N1 Li1 111.1(5) . . ?
C15 N1 Li1 129.1(5) . . ?
C21 N2 C25 119.4(5) . . ?
C21 N2 Li1 109.5(5) . . ?
C25 N2 Li1 131.1(5) . . ?
C31 N3 C35 119.0(5) . . ?
C31 N3 Li1 112.8(5) . . ?
C35 N3 Li1 128.0(5) . . ?
C41 N4 C45 119.6(6) . . ?
C41 N4 Li2 109.8(5) . . ?
C45 N4 Li2 130.6(6) . . ?
C51 N5 C55 119.4(5) . . ?
C51 N5 Li2 110.9(5) . . ?
C55 N5 Li2 129.7(5) . . ?
C61 N6 C65 120.5(5) . . ?
C61 N6 Li2 110.7(5) . . ?
C65 N6 Li2 128.7(5) . . ?
N3 Li1 N1 97.2(4) . . ?
N3 Li1 N2 102.6(5) . . ?
N1 Li1 N2 108.8(5) . . ?
N3 Li1 Br1 117.7(4) . . ?
N1 Li1 Br1 117.8(4) . . ?
N2 Li1 Br1 111.0(4) . . ?
N3 Li1 Al1 64.2(3) . . ?
N1 Li1 Al1 64.6(3) . . ?
N2 Li1 Al1 65.0(3) . . ?
Br1 Li1 Al1 176.0(4) . . ?
C2 C1 Al1 114.2(6) . . ?
C2 C1 H1A 108.7 . . ?
Al1 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
Al1 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C11 C12 119.7(6) . . ?
N1 C11 Al1 117.4(5) . . ?
C12 C11 Al1 122.8(5) . . ?
C13 C12 C11 121.1(7) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 119.7(7) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C19 119.6(7) . . ?
C15 C14 C13 116.7(7) . . ?
C19 C14 C13 123.6(8) . . ?
N1 C15 C16 119.4(6) . . ?
N1 C15 C14 122.8(6) . . ?
C16 C15 C14 117.7(6) . . ?
C17 C16 C15 121.0(7) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C16 120.7(9) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C17 119.8(9) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C14 121.0(8) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
N2 C21 C22 119.2(6) . . ?
N2 C21 Al1 119.2(4) . . ?
C22 C21 Al1 121.5(5) . . ?
C23 C22 C21 121.8(6) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C24 119.8(6) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C29 124.0(6) . . ?
C23 C24 C25 117.3(6) . . ?
C29 C24 C25 118.6(6) . . ?
N2 C25 C26 119.1(5) . . ?
N2 C25 C24 122.2(5) . . ?
C26 C25 C24 118.7(6) . . ?
C27 C26 C25 121.0(6) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 119.8(7) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C29 C28 C27 120.5(7) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C24 121.3(6) . . ?
C28 C29 H29 119.3 . . ?
C24 C29 H29 119.3 . . ?
N3 C31 C32 120.1(6) . . ?
N3 C31 Al1 115.7(4) . . ?
C32 C31 Al1 124.1(5) . . ?
C33 C32 C31 120.7(7) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C34 C33 C32 120.1(6) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C39 123.7(7) . . ?
C33 C34 C35 117.6(6) . . ?
C39 C34 C35 118.6(8) . . ?
N3 C35 C36 118.8(6) . . ?
N3 C35 C34 122.4(6) . . ?
C36 C35 C34 118.9(6) . . ?
C37 C36 C35 120.6(7) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C38 121.0(9) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C39 C38 C37 119.7(8) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C34 121.1(7) . . ?
C38 C39 H39 119.4 . . ?
C34 C39 H39 119.4 . . ?
C3 Al2 C61 113.4(3) . . ?
C3 Al2 C41 112.3(3) . . ?
C61 Al2 C41 105.2(3) . . ?
C3 Al2 C51 114.2(3) . . ?
C61 Al2 C51 103.6(3) . . ?
C41 Al2 C51 107.3(3) . . ?
C3 Al2 Li2 179.3(3) . . ?
C61 Al2 Li2 66.6(3) . . ?
C41 Al2 Li2 67.0(3) . . ?
C51 Al2 Li2 66.4(3) . . ?
Li2 Br2 Li2 129.0(5) 2_655 . ?
N5 Li2 N6 98.9(5) . . ?
N5 Li2 N4 106.5(5) . . ?
N6 Li2 N4 104.2(5) . . ?
N5 Li2 Br2 118.8(5) . . ?
N6 Li2 Br2 115.5(5) . . ?
N4 Li2 Br2 111.3(4) . . ?
N5 Li2 Al2 65.2(3) . . ?
N6 Li2 Al2 64.8(3) . . ?
N4 Li2 Al2 64.6(3) . . ?
Br2 Li2 Al2 175.4(5) . . ?
C4 C3 Al2 119.4(5) . . ?
C4 C3 H3A 107.5 . . ?
Al2 C3 H3A 107.5 . . ?
C4 C3 H3B 107.5 . . ?
Al2 C3 H3B 107.5 . . ?
H3A C3 H3B 107.0 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N4 C41 C42 119.3(7) . . ?
N4 C41 Al2 118.5(5) . . ?
C42 C41 Al2 122.2(6) . . ?
C43 C42 C41 122.5(8) . . ?
C43 C42 H42 118.7 . . ?
C41 C42 H42 118.7 . . ?
C42 C43 C44 119.2(7) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C43 C44 C45 117.5(6) . . ?
C43 C44 C49 124.0(8) . . ?
C45 C44 C49 118.4(8) . . ?
N4 C45 C46 119.4(6) . . ?
N4 C45 C44 121.8(7) . . ?
C46 C45 C44 118.8(6) . . ?
C47 C46 C45 120.7(9) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C48 C47 C46 120.5(10) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C49 121.2(8) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 H48 119.4 . . ?
C48 C49 C44 120.4(9) . . ?
C48 C49 H49 119.8 . . ?
C44 C49 H49 119.8 . . ?
N5 C51 C52 119.9(6) . . ?
N5 C51 Al2 117.5(5) . . ?
C52 C51 Al2 122.6(5) . . ?
C53 C52 C51 120.5(7) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C54 120.0(7) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C55 C54 C59 118.5(7) . . ?
C55 C54 C53 117.2(6) . . ?
C59 C54 C53 124.3(7) . . ?
N5 C55 C54 123.0(6) . . ?
N5 C55 C56 118.3(6) . . ?
C54 C55 C56 118.6(6) . . ?
C57 C56 C55 120.4(7) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C56 C57 C58 120.7(8) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 H57 119.6 . . ?
C59 C58 C57 119.1(7) . . ?
C59 C58 H58 120.4 . . ?
C57 C58 H58 120.4 . . ?
C58 C59 C54 122.5(7) . . ?
C58 C59 H59 118.7 . . ?
C54 C59 H59 118.7 . . ?
N6 C61 C62 118.2(6) . . ?
N6 C61 Al2 117.6(5) . . ?
C62 C61 Al2 124.2(5) . . ?
C63 C62 C61 122.5(7) . . ?
C63 C62 H62 118.7 . . ?
C61 C62 H62 118.7 . . ?
C62 C63 C64 119.8(7) . . ?
C62 C63 H63 120.1 . . ?
C64 C63 H63 120.1 . . ?
C63 C64 C65 117.6(7) . . ?
C63 C64 C69 123.9(7) . . ?
C65 C64 C69 118.4(7) . . ?
C66 C65 N6 119.8(6) . . ?
C66 C65 C64 119.0(6) . . ?
N6 C65 C64 121.2(6) . . ?
C65 C66 C67 120.9(7) . . ?
C65 C66 H66 119.6 . . ?
C67 C66 H66 119.6 . . ?
C68 C67 C66 120.1(7) . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C69 C68 C67 121.5(7) . . ?
C69 C68 H68 119.3 . . ?
C67 C68 H68 119.3 . . ?
C68 C69 C64 120.1(7) . . ?
C68 C69 H69 120.0 . . ?
C64 C69 H69 120.0 . . ?
O4 Li3 O3 112.8(9) . . ?
O4 Li3 O1 106.7(7) . . ?
O3 Li3 O1 109.8(7) . . ?
O4 Li3 O2 106.9(8) . . ?
O3 Li3 O2 109.1(7) . . ?
O1 Li3 O2 111.6(9) . . ?
C1S O1 C4S 107.4(6) . . ?
C1S O1 Li3 127.0(6) . . ?
C4S O1 Li3 125.5(7) . . ?
O1 C1S C2S 108.4(7) . . ?
O1 C1S H1SA 110.0 . . ?
C2S C1S H1SA 110.0 . . ?
O1 C1S H1SB 110.0 . . ?
C2S C1S H1SB 110.0 . . ?
H1SA C1S H1SB 108.4 . . ?
C3S C2S C1S 106.9(7) . . ?
C3S C2S H2SA 110.3 . . ?
C1S C2S H2SA 110.3 . . ?
C3S C2S H2SB 110.3 . . ?
C1S C2S H2SB 110.3 . . ?
H2SA C2S H2SB 108.6 . . ?
C4S C3S C2S 107.0(8) . . ?
C4S C3S H3SA 110.3 . . ?
C2S C3S H3SA 110.3 . . ?
C4S C3S H3SB 110.3 . . ?
C2S C3S H3SB 110.3 . . ?
H3SA C3S H3SB 108.6 . . ?
C3S C4S O1 109.3(8) . . ?
C3S C4S H4SA 109.8 . . ?
O1 C4S H4SA 109.8 . . ?
C3S C4S H4SB 109.8 . . ?
O1 C4S H4SB 109.8 . . ?
H4SA C4S H4SB 108.3 . . ?
C5S O2 C8S 104.4(7) . . ?
C5S O2 Li3 129.5(7) . . ?
C8S O2 Li3 123.9(9) . . ?
O2 C5S C6S 107.1(7) . . ?
O2 C5S H5SA 110.3 . . ?
C6S C5S H5SA 110.3 . . ?
O2 C5S H5SB 110.3 . . ?
C6S C5S H5SB 110.3 . . ?
H5SA C5S H5SB 108.5 . . ?
C7S C6S C5S 104.0(8) . . ?
C7S C6S H6SA 111.0 . . ?
C5S C6S H6SA 111.0 . . ?
C7S C6S H6SB 111.0 . . ?
C5S C6S H6SB 111.0 . . ?
H6SA C6S H6SB 109.0 . . ?
C6S C7S C8S 99.6(9) . . ?
C6S C7S H7SA 111.8 . . ?
C8S C7S H7SA 111.8 . . ?
C6S C7S H7SB 111.8 . . ?
C8S C7S H7SB 111.8 . . ?
H7SA C7S H7SB 109.6 . . ?
O2 C8S C7S 105.3(9) . . ?
O2 C8S H8SA 110.7 . . ?
C7S C8S H8SA 110.7 . . ?
O2 C8S H8SB 110.7 . . ?
C7S C8S H8SB 110.7 . . ?
H8SA C8S H8SB 108.8 . . ?
C9S O3 C12S 107.3(6) . . ?
C9S O3 Li3 131.2(7) . . ?
C12S O3 Li3 121.2(7) . . ?
O3 C9S C10S 107.6(7) . . ?
O3 C9S H9SA 110.2 . . ?
C10S C9S H9SA 110.2 . . ?
O3 C9S H9SB 110.2 . . ?
C10S C9S H9SB 110.2 . . ?
H9SA C9S H9SB 108.5 . . ?
C11S C10S C9S 105.6(7) . . ?
C11S C10S H10A 110.6 . . ?
C9S C10S H10A 110.6 . . ?
C11S C10S H10B 110.6 . . ?
C9S C10S H10B 110.6 . . ?
H10A C10S H10B 108.7 . . ?
C10S C11S C12S 106.4(7) . . ?
C10S C11S H11A 110.4 . . ?
C12S C11S H11A 110.4 . . ?
C10S C11S H11B 110.4 . . ?
C12S C11S H11B 110.4 . . ?
H11A C11S H11B 108.6 . . ?
O3 C12S C11S 109.0(7) . . ?
O3 C12S H12A 109.9 . . ?
C11S C12S H12A 109.9 . . ?
O3 C12S H12B 109.9 . . ?
C11S C12S H12B 109.9 . . ?
H12A C12S H12B 108.3 . . ?
C13S O4 C16S 105.9(8) . . ?
C13S O4 Li3 131.0(7) . . ?
C16S O4 Li3 123.0(8) . . ?
O4 C13S C14S 107.7(8) . . ?
O4 C13S H13A 110.2 . . ?
C14S C13S H13A 110.2 . . ?
O4 C13S H13B 110.2 . . ?
C14S C13S H13B 110.2 . . ?
H13A C13S H13B 108.5 . . ?
C15S C14S C13S 108.0(9) . . ?
C15S C14S H14A 110.1 . . ?
C13S C14S H14A 110.1 . . ?
C15S C14S H14B 110.1 . . ?
C13S C14S H14B 110.1 . . ?
H14A C14S H14B 108.4 . . ?
C14S C15S C16S 106.0(9) . . ?
C14S C15S H15A 110.5 . . ?
C16S C15S H15A 110.5 . . ?
C14S C15S H15B 110.5 . . ?
C16S C15S H15B 110.5 . . ?
H15A C15S H15B 108.7 . . ?
C15S C16S O4 108.3(10) . . ?
C15S C16S H16A 110.0 . . ?
O4 C16S H16A 110.0 . . ?
C15S C16S H16B 110.0 . . ?
O4 C16S H16B 110.0 . . ?
H16A C16S H16B 108.4 . . ?
C2T C1T H1T1 109.5 . . ?
C2T C1T H1T2 109.5 . . ?
H1T1 C1T H1T2 109.5 . . ?
C2T C1T H1T3 109.5 . . ?
H1T1 C1T H1T3 109.5 . . ?
H1T2 C1T H1T3 109.5 . . ?
C2T C1T H1T1 109.467(1) . 2_765 ?
H1T1 C1T H1T1 141.1 . 2_765 ?
H1T2 C1T H1T1 56.3 . 2_765 ?
H1T3 C1T H1T1 56.3 . 2_765 ?
C2T C1T H1T2 109.469(3) . 2_765 ?
H1T1 C1T H1T2 56.3 . 2_765 ?
H1T2 C1T H1T2 141.1 . 2_765 ?
H1T3 C1T H1T2 56.3 . 2_765 ?
H1T1 C1T H1T2 109.5 2_765 2_765 ?
C2T C1T H1T3 109.471(2) . 2_765 ?
H1T1 C1T H1T3 56.3 . 2_765 ?
H1T2 C1T H1T3 56.3 . 2_765 ?
H1T3 C1T H1T3 141.1 . 2_765 ?
H1T1 C1T H1T3 109.5 2_765 2_765 ?
H1T2 C1T H1T3 109.5 2_765 2_765 ?
C3T C2T C3T 117.3(13) . 2_765 ?
C3T C2T C1T 121.3(7) . . ?
C3T C2T C1T 121.3(7) 2_765 . ?
C2T C3T C4T 121.4(9) . . ?
C2T C3T H3T 119.3 . . ?
C4T C3T H3T 119.3 . . ?
C5T C4T C3T 120.9(9) . . ?
C5T C4T H4T 119.6 . . ?
C3T C4T H4T 119.6 . . ?
C4T C5T C4T 118.1(13) 2_765 . ?
C4T C5T H5T 121.0 2_765 . ?
C4T C5T H5T 121.0 . . ?

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
C15 N1 C11 C12 -4.0(9) . . . . ?
Li1 N1 C11 C12 175.2(6) . . . . ?
C15 N1 C11 Al1 172.8(5) . . . . ?
Li1 N1 C11 Al1 -8.0(6) . . . . ?
N1 C11 C12 C13 4.4(11) . . . . ?
Al1 C11 C12 C13 -172.2(6) . . . . ?
C11 C12 C13 C14 -2.0(13) . . . . ?
C12 C13 C14 C15 -0.7(13) . . . . ?
C12 C13 C14 C19 178.1(10) . . . . ?
C11 N1 C15 C16 -177.8(6) . . . . ?
Li1 N1 C15 C16 3.1(10) . . . . ?
C11 N1 C15 C14 1.4(10) . . . . ?
Li1 N1 C15 C14 -177.7(6) . . . . ?
C19 C14 C15 N1 -177.7(8) . . . . ?
C13 C14 C15 N1 1.0(12) . . . . ?
C19 C14 C15 C16 1.4(12) . . . . ?
C13 C14 C15 C16 -179.8(8) . . . . ?
N1 C15 C16 C17 176.7(8) . . . . ?
C14 C15 C16 C17 -2.4(12) . . . . ?
C15 C16 C17 C18 1.4(16) . . . . ?
C16 C17 C18 C19 0.6(19) . . . . ?
C17 C18 C19 C14 -2(2) . . . . ?
C15 C14 C19 C18 0.6(17) . . . . ?
C13 C14 C19 C18 -178.1(11) . . . . ?
C25 N2 C21 C22 1.7(9) . . . . ?
Li1 N2 C21 C22 -179.0(6) . . . . ?
C25 N2 C21 Al1 -177.0(4) . . . . ?
Li1 N2 C21 Al1 2.3(6) . . . . ?
N2 C21 C22 C23 -4.7(11) . . . . ?
Al1 C21 C22 C23 174.0(6) . . . . ?
C21 C22 C23 C24 4.0(11) . . . . ?
C22 C23 C24 C29 179.5(7) . . . . ?
C22 C23 C24 C25 -0.5(10) . . . . ?
C21 N2 C25 C26 -179.7(6) . . . . ?
Li1 N2 C25 C26 1.2(9) . . . . ?
C21 N2 C25 C24 1.8(8) . . . . ?
Li1 N2 C25 C24 -177.3(6) . . . . ?
C23 C24 C25 N2 -2.5(9) . . . . ?
C29 C24 C25 N2 177.6(6) . . . . ?
C23 C24 C25 C26 179.0(6) . . . . ?
C29 C24 C25 C26 -1.0(9) . . . . ?
N2 C25 C26 C27 -178.0(7) . . . . ?
C24 C25 C26 C27 0.6(10) . . . . ?
C25 C26 C27 C28 0.2(12) . . . . ?
C26 C27 C28 C29 -0.5(12) . . . . ?
C27 C28 C29 C24 0.0(12) . . . . ?
C23 C24 C29 C28 -179.3(7) . . . . ?
C25 C24 C29 C28 0.7(10) . . . . ?
C35 N3 C31 C32 0.6(9) . . . . ?
Li1 N3 C31 C32 176.1(6) . . . . ?
C35 N3 C31 Al1 -177.0(4) . . . . ?
Li1 N3 C31 Al1 -1.4(6) . . . . ?
N3 C31 C32 C33 0.5(10) . . . . ?
Al1 C31 C32 C33 177.8(5) . . . . ?
C31 C32 C33 C34 -0.9(11) . . . . ?
C32 C33 C34 C39 -178.5(7) . . . . ?
C32 C33 C34 C35 0.2(10) . . . . ?
C31 N3 C35 C36 178.4(6) . . . . ?
Li1 N3 C35 C36 3.5(9) . . . . ?
C31 N3 C35 C34 -1.2(9) . . . . ?
Li1 N3 C35 C34 -176.1(6) . . . . ?
C33 C34 C35 N3 0.8(10) . . . . ?
C39 C34 C35 N3 179.6(6) . . . . ?
C33 C34 C35 C36 -178.8(7) . . . . ?
C39 C34 C35 C36 0.0(10) . . . . ?
N3 C35 C36 C37 -178.8(7) . . . . ?
C34 C35 C36 C37 0.9(11) . . . . ?
C35 C36 C37 C38 -0.4(12) . . . . ?
C36 C37 C38 C39 -1.0(13) . . . . ?
C37 C38 C39 C34 1.9(13) . . . . ?
C33 C34 C39 C38 177.3(8) . . . . ?
C35 C34 C39 C38 -1.4(11) . . . . ?
C45 N4 C41 C42 0.7(9) . . . . ?
Li2 N4 C41 C42 -179.7(6) . . . . ?
C45 N4 C41 Al2 -179.9(5) . . . . ?
Li2 N4 C41 Al2 -0.4(7) . . . . ?
N4 C41 C42 C43 -2.7(11) . . . . ?
Al2 C41 C42 C43 178.0(6) . . . . ?
C41 C42 C43 C44 1.5(12) . . . . ?
C42 C43 C44 C45 1.5(11) . . . . ?
C42 C43 C44 C49 178.7(7) . . . . ?
C41 N4 C45 C46 -178.1(7) . . . . ?
Li2 N4 C45 C46 2.5(11) . . . . ?
C41 N4 C45 C44 2.3(10) . . . . ?
Li2 N4 C45 C44 -177.1(6) . . . . ?
C43 C44 C45 N4 -3.4(10) . . . . ?
C49 C44 C45 N4 179.2(6) . . . . ?
C43 C44 C45 C46 177.0(7) . . . . ?
C49 C44 C45 C46 -0.4(10) . . . . ?
N4 C45 C46 C47 178.8(8) . . . . ?
C44 C45 C46 C47 -1.5(13) . . . . ?
C45 C46 C47 C48 2.3(15) . . . . ?
C46 C47 C48 C49 -1.0(15) . . . . ?
C47 C48 C49 C44 -1.0(13) . . . . ?
C43 C44 C49 C48 -175.5(8) . . . . ?
C45 C44 C49 C48 1.7(11) . . . . ?
C55 N5 C51 C52 2.6(9) . . . . ?
Li2 N5 C51 C52 -177.2(6) . . . . ?
C55 N5 C51 Al2 -176.0(4) . . . . ?
Li2 N5 C51 Al2 4.2(6) . . . . ?
N5 C51 C52 C53 -3.0(10) . . . . ?
Al2 C51 C52 C53 175.5(5) . . . . ?
C51 C52 C53 C54 2.4(11) . . . . ?
C52 C53 C54 C55 -1.4(10) . . . . ?
C52 C53 C54 C59 -179.1(7) . . . . ?
C51 N5 C55 C54 -1.7(9) . . . . ?
Li2 N5 C55 C54 178.1(6) . . . . ?
C51 N5 C55 C56 177.5(6) . . . . ?
Li2 N5 C55 C56 -2.8(9) . . . . ?
C59 C54 C55 N5 178.8(6) . . . . ?
C53 C54 C55 N5 1.0(9) . . . . ?
C59 C54 C55 C56 -0.3(9) . . . . ?
C53 C54 C55 C56 -178.1(6) . . . . ?
N5 C55 C56 C57 179.9(6) . . . . ?
C54 C55 C56 C57 -0.9(10) . . . . ?
C55 C56 C57 C58 1.5(11) . . . . ?
C56 C57 C58 C59 -0.9(12) . . . . ?
C57 C58 C59 C54 -0.3(12) . . . . ?
C55 C54 C59 C58 0.9(11) . . . . ?
C53 C54 C59 C58 178.5(7) . . . . ?
C65 N6 C61 C62 -2.5(10) . . . . ?
Li2 N6 C61 C62 175.7(7) . . . . ?
C65 N6 C61 Al2 177.0(5) . . . . ?
Li2 N6 C61 Al2 -4.8(7) . . . . ?
N6 C61 C62 C63 -1.0(14) . . . . ?
Al2 C61 C62 C63 179.6(9) . . . . ?
C61 C62 C63 C64 3.1(18) . . . . ?
C62 C63 C64 C65 -1.8(16) . . . . ?
C62 C63 C64 C69 177.5(11) . . . . ?
C61 N6 C65 C66 -178.2(6) . . . . ?
Li2 N6 C65 C66 4.0(10) . . . . ?
C61 N6 C65 C64 3.7(10) . . . . ?
Li2 N6 C65 C64 -174.1(7) . . . . ?
C63 C64 C65 C66 -179.6(9) . . . . ?
C69 C64 C65 C66 1.0(13) . . . . ?
C63 C64 C65 N6 -1.5(13) . . . . ?
C69 C64 C65 N6 179.1(8) . . . . ?
N6 C65 C66 C67 178.1(7) . . . . ?
C64 C65 C66 C67 -3.8(12) . . . . ?
C65 C66 C67 C68 3.7(13) . . . . ?
C66 C67 C68 C69 -0.8(16) . . . . ?
C67 C68 C69 C64 -2.0(18) . . . . ?
C63 C64 C69 C68 -177.5(11) . . . . ?
C65 C64 C69 C68 1.9(16) . . . . ?
C4S O1 C1S C2S -4.0(15) . . . . ?
Li3 O1 C1S C2S 173.1(11) . . . . ?
O1 C1S C2S C3S -1.8(18) . . . . ?
C1S C2S C3S C4S 7(2) . . . . ?
C2S C3S C4S O1 -10(2) . . . . ?
C1S O1 C4S C3S 8.5(18) . . . . ?
Li3 O1 C4S C3S -168.7(12) . . . . ?
C8S O2 C5S C6S 5.2(16) . . . . ?
Li3 O2 C5S C6S -157.9(11) . . . . ?
O2 C5S C6S C7S 22.3(15) . . . . ?
C5S C6S C7S C8S -39.4(14) . . . . ?
C5S O2 C8S C7S -30.6(17) . . . . ?
Li3 O2 C8S C7S 133.7(11) . . . . ?
C6S C7S C8S O2 43.9(16) . . . . ?
C12S O3 C9S C10S -16.9(15) . . . . ?
Li3 O3 C9S C10S 170.6(8) . . . . ?
O3 C9S C10S C11S 20.9(15) . . . . ?
C9S C10S C11S C12S -16.4(16) . . . . ?
C9S O3 C12S C11S 6.6(17) . . . . ?
Li3 O3 C12S C11S -180.0(11) . . . . ?
C10S C11S C12S O3 6.5(18) . . . . ?
O3 Li3 O4 C13S -104.1(14) . . . . ?
O1 Li3 O4 C13S 16.6(18) . . . . ?
O2 Li3 O4 C13S 136.1(14) . . . . ?
O3 Li3 O4 C16S 81.6(18) . . . . ?
O1 Li3 O4 C16S -157.7(16) . . . . ?
O2 Li3 O4 C16S -38.2(19) . . . . ?
C16S O4 C13S C14S -17(2) . . . . ?
Li3 O4 C13S C14S 168.1(15) . . . . ?
O4 C13S C14S C15S 7(2) . . . . ?
C13S C14S C15S C16S 6(3) . . . . ?
C14S C15S C16S O4 -17(3) . . . . ?
C13S O4 C16S C15S 21(2) . . . . ?
Li3 O4 C16S C15S -163.3(14) . . . . ?
C3T C2T C3T C4T 0.4(8) 2_765 . . . ?
C1T C2T C3T C4T -179.6(8) . . . . ?
C2T C3T C4T C5T -0.7(16) . . . . ?
C3T C4T C5T C4T 0.4(8) . . . 2_765 ?



