#------------------------------------------------------------------------------
#$Date: 2021-08-15 01:56:09 +0300 (Sun, 15 Aug 2021) $
#$Revision: 268083 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/80/7708044.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_7708044
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_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
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 90.3302(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2730(3)
_cell_length_b                   17.3309(5)
_cell_length_c                   20.3751(4)
_cell_measurement_reflns_used    12920
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      20.82
_cell_measurement_theta_min      1.02
_cell_volume                     4686.87(19)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor, 1997)'
_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 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20738
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        20.843
_diffrn_reflns_theta_max         20.843
_diffrn_reflns_theta_min         3.562
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_description       block
_exptl_crystal_F_000             1723
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         4800
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0819
_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)+(0.1454P)²+7.9120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2305
_refine_ls_wR_factor_ref         0.2450
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3970
_reflns_number_total             4800
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02438h2.cif
_cod_data_source_block           1_Li_ClBr_Li_THF
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7708044
_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
_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   0.906
_shelx_estimated_absorpt_t_max   0.925
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'
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
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'
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_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_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) . . . . ?
