#------------------------------------------------------------------------------
#$Date: 2021-08-15 01:56:09 +0300 (Sun, 15 Aug 2021) $
#$Revision: 268083 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/80/7708048.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7708048
loop_
_publ_author_name
'Waters, Jessica E.'
'Hanf, Schirin'
'Rincón-Nocito, Marina'
'Bond, Andrew David'
'García-Rodríguez, Raúl'
'Wright, Dominic S.'
'Colebatch, Annie Louise'
_publ_section_title
;
 Synthesis and Coordination Behaviour of Aluminate-based Quinolyl Ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02438H
_journal_year                    2021
_chemical_absolute_configuration ad
_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
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-06 deposited with the CCDC.	2021-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.0518(6)
_cell_length_b                   21.3454(6)
_cell_length_c                   16.3309(5)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      58.90
_cell_measurement_theta_min      2.71
_cell_volume                     7338.4(4)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-100'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            84666
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.770
_diffrn_reflns_theta_max         66.770
_diffrn_reflns_theta_min         2.706
_diffrn_source                   'Incoatec I\mS Cu microsource'
_exptl_absorpt_coefficient_mu    1.409
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       block
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.776
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.081
_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_abs_structure_Flack   0.003(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         12996
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1309P)²+3.6529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1855
_refine_ls_wR_factor_ref         0.2003
_reflns_Friedel_coverage         0.824
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                10537
_reflns_number_total             12996
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02438h2.cif
_cod_data_source_block           1Li_2_Br_Li_THF
_cod_database_code               7708048
_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
_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.
;
_shelx_estimated_absorpt_t_min   0.786
_shelx_estimated_absorpt_t_max   0.860
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'
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 . .
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'
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_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_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 ?
