# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_5RS
_database_code_depnum_ccdc_archive 'CCDC 1503079'
_audit_update_record             
;
2016-09-07 deposited with the CCDC.
2016-12-07 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2014/7

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Raul Garcia-Rodriguez'
_cambridge_user_crsid            rg587
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             R6270
_cambridge_data_id               DW_B2_0154
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H52 Al2 Li2 N4 O2'
_chemical_formula_sum            'C44 H52 Al2 Li2 N4 O2'
_chemical_formula_weight         736.73

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/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.9319(2)
_cell_length_b                   12.8579(2)
_cell_length_c                   15.7558(3)
_cell_angle_alpha                90
_cell_angle_beta                 110.2430(10)
_cell_angle_gamma                90
_cell_volume                     2077.86(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9130
_cell_measurement_theta_min      4.31
_cell_measurement_theta_max      66.45

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.938
_shelx_estimated_absorpt_T_min   0.735
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4932
_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            22969
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.310
_diffrn_reflns_theta_max         66.678
_diffrn_reflns_theta_full        66.678
_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 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3663
_reflns_number_gt                2941
_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.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_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)+(0.0689P)²+1.6043P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3663
_refine_ls_number_parameters     248
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.1618
_refine_ls_wR_factor_gt          0.1517
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.045

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 0.36790(7) 0.68265(6) 0.48057(5) 0.0387(2) Uani 1 1 d . . . . .
Li1 Li 0.3754(4) 0.4463(4) 0.4721(4) 0.0561(13) Uani 1 1 d . . . . .
O1 O 0.42738(17) 0.56906(14) 0.54959(12) 0.0449(5) Uani 1 1 d . . . . .
N1 N 0.2455(2) 0.51202(17) 0.35560(16) 0.0461(5) Uani 1 1 d . . . . .
N2 N 0.6388(2) 0.70341(18) 0.49030(18) 0.0541(6) Uani 1 1 d . . . . .
C1 C 0.2564(3) 0.7807(2) 0.5190(2) 0.0584(8) Uani 1 1 d . . . . .
H1A H 0.2115 0.7405 0.5532 0.070 Uiso 1 1 calc R U . . .
H1B H 0.3145 0.8311 0.5617 0.070 Uiso 1 1 calc R U . . .
C2 C 0.1555(4) 0.8410(3) 0.4475(3) 0.0804(11) Uani 1 1 d . . . . .
H2A H 0.1968 0.8786 0.4105 0.121 Uiso 1 1 calc R U . . .
H2B H 0.1137 0.8907 0.4759 0.121 Uiso 1 1 calc R U . . .
H2C H 0.0897 0.7931 0.4090 0.121 Uiso 1 1 calc R U . . .
C3 C 0.2232(4) 0.5338(4) 0.6307(4) 0.124(2) Uani 1 1 d . . . . .
H3 H 0.1961 0.5742 0.5769 0.149 Uiso 1 1 calc R U . . .
C4 C 0.1301(5) 0.4955(4) 0.6657(6) 0.160(3) Uani 1 1 d . . . . .
H4 H 0.0404 0.5111 0.6362 0.192 Uiso 1 1 calc R U . . .
C5 C 0.1675(6) 0.4367(3) 0.7411(5) 0.116(2) Uani 1 1 d . . . . .
H5 H 0.1042 0.4117 0.7649 0.140 Uiso 1 1 calc R U . . .
C6 C 0.2921(6) 0.4136(3) 0.7824(3) 0.0913(14) Uani 1 1 d . . . . .
H6 H 0.3174 0.3721 0.8355 0.110 Uiso 1 1 calc R U . . .
C7 C 0.3854(4) 0.4494(3) 0.7489(2) 0.0677(9) Uani 1 1 d . . . . .
H7 H 0.4738 0.4297 0.7781 0.081 Uiso 1 1 calc R U . . .
C8 C 0.3527(3) 0.5132(2) 0.6737(2) 0.0557(8) Uani 1 1 d . . . . .
C9 C 0.5044(4) 0.6615(3) 0.6934(2) 0.0783(11) Uani 1 1 d . . . . .
H9A H 0.5728 0.6915 0.6740 0.117 Uiso 1 1 calc R U . . .
H9B H 0.5385 0.6503 0.7589 0.117 Uiso 1 1 calc R U . . .
H9C H 0.4300 0.7093 0.6780 0.117 Uiso 1 1 calc R U . . .
C10 C 0.4607(3) 0.5584(3) 0.6457(2) 0.0573(8) Uani 1 1 d . . . . .
H10 H 0.5365 0.5097 0.6674 0.069 Uiso 1 1 calc R U . . .
C11 C 0.2693(2) 0.6162(2) 0.36031(17) 0.0399(6) Uani 1 1 d . . . . .
C12 C 0.2219(3) 0.6757(3) 0.2818(2) 0.0566(8) Uani 1 1 d . . . . .
H12 H 0.2388 0.7484 0.2843 0.068 Uiso 1 1 calc R U . . .
C13 C 0.1505(3) 0.6302(3) 0.2006(2) 0.0690(10) Uani 1 1 d . . . . .
H13 H 0.1185 0.6711 0.1472 0.083 Uiso 1 1 calc R U . . .
C14 C 0.1261(3) 0.5255(3) 0.1974(2) 0.0632(9) Uani 1 1 d . . . . .
H14 H 0.0764 0.4931 0.1420 0.076 Uiso 1 1 calc R U . . .
C15 C 0.1746(3) 0.4681(2) 0.2756(2) 0.0562(8) Uani 1 1 d . . . . .
C16 C 0.1474(4) 0.3538(3) 0.2742(3) 0.0956(15) Uani 1 1 d . . . . .
H16A H 0.2019 0.3227 0.3316 0.143 Uiso 1 1 calc R U . . .
H16B H 0.1674 0.3212 0.2242 0.143 Uiso 1 1 calc R U . . .
H16C H 0.0553 0.3428 0.2657 0.143 Uiso 1 1 calc R U . . .
C21 C 0.5264(3) 0.7571(2) 0.47322(17) 0.0428(6) Uani 1 1 d . . . . .
C22 C 0.5260(3) 0.8625(2) 0.4521(2) 0.0562(8) Uani 1 1 d . . . . .
H22 H 0.4477 0.9013 0.4389 0.067 Uiso 1 1 calc R U . . .
C23 C 0.6371(4) 0.9116(2) 0.4500(2) 0.0669(9) Uani 1 1 d . . . . .
H23 H 0.6354 0.9835 0.4359 0.080 Uiso 1 1 calc R U . . .
C24 C 0.7484(3) 0.8565(3) 0.4683(2) 0.0654(9) Uani 1 1 d . . . . .
H24 H 0.8263 0.8894 0.4685 0.078 Uiso 1 1 calc R U . . .
C25 C 0.7471(3) 0.7510(3) 0.4869(3) 0.0670(9) Uani 1 1 d . . . . .
C26 C 0.8673(4) 0.6875(4) 0.5042(5) 0.141(3) Uani 1 1 d . . . . .
H26A H 0.8475 0.6142 0.5109 0.211 Uiso 1 1 calc R U . . .
H26B H 0.9348 0.7116 0.5597 0.211 Uiso 1 1 calc R U . . .
H26C H 0.8986 0.6948 0.4532 0.211 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 1.8026(18) . ?
Al1 C1 1.988(3) . ?
Al1 C11 2.017(3) . ?
Al1 C21 2.017(3) . ?
Al1 Li1 3.044(5) . ?
Al1 Li1 3.120(5) 3_666 ?
Li1 O1 1.955(6) . ?
Li1 N2 2.036(5) 3_666 ?
Li1 N1 2.073(5) . ?
Li1 O1 2.305(5) 3_666 ?
Li1 Li1 2.905(9) 3_666 ?
Li1 Al1 3.120(5) 3_666 ?
O1 C10 1.437(3) . ?
O1 Li1 2.305(5) 3_666 ?
N1 C15 1.354(4) . ?
N1 C11 1.362(3) . ?
N2 C25 1.351(4) . ?
N2 C21 1.353(4) . ?
N2 Li1 2.036(5) 3_666 ?
C1 C2 1.493(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C8 1.367(5) . ?
C3 C4 1.405(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.346(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.324(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.379(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(4) . ?
C7 H7 0.9500 . ?
C8 C10 1.512(4) . ?
C9 C10 1.516(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C11 C12 1.393(4) . ?
C12 C13 1.378(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.370(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.498(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C21 C22 1.395(4) . ?
C22 C23 1.379(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.349(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.490(5) . ?
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
O1 Al1 C1 117.47(12) . . ?
O1 Al1 C11 100.82(10) . . ?
C1 Al1 C11 111.73(12) . . ?
O1 Al1 C21 106.35(10) . . ?
C1 Al1 C21 110.21(13) . . ?
C11 Al1 C21 109.71(11) . . ?
O1 Al1 Li1 37.62(12) . . ?
C1 Al1 Li1 132.46(14) . . ?
C11 Al1 Li1 63.26(13) . . ?
C21 Al1 Li1 115.76(12) . . ?
O1 Al1 Li1 47.02(11) . 3_666 ?
C1 Al1 Li1 149.30(15) . 3_666 ?
C11 Al1 Li1 98.24(13) . 3_666 ?
C21 Al1 Li1 63.05(12) . 3_666 ?
Li1 Al1 Li1 56.23(15) . 3_666 ?
O1 Li1 N2 128.1(3) . 3_666 ?
O1 Li1 N1 100.7(2) . . ?
N2 Li1 N1 123.0(3) 3_666 . ?
O1 Li1 O1 94.4(2) . 3_666 ?
N2 Li1 O1 97.5(2) 3_666 3_666 ?
N1 Li1 O1 107.0(2) . 3_666 ?
O1 Li1 Li1 52.29(17) . 3_666 ?
N2 Li1 Li1 121.3(3) 3_666 3_666 ?
N1 Li1 Li1 110.9(3) . 3_666 ?
O1 Li1 Li1 42.14(15) 3_666 3_666 ?
O1 Li1 Al1 34.25(10) . . ?
N2 Li1 Al1 157.7(3) 3_666 . ?
N1 Li1 Al1 67.13(14) . . ?
O1 Li1 Al1 97.64(16) 3_666 . ?
Li1 Li1 Al1 63.21(17) 3_666 . ?
O1 Li1 Al1 103.71(18) . 3_666 ?
N2 Li1 Al1 65.20(14) 3_666 3_666 ?
N1 Li1 Al1 135.4(3) . 3_666 ?
O1 Li1 Al1 34.90(8) 3_666 3_666 ?
Li1 Li1 Al1 60.57(16) 3_666 3_666 ?
Al1 Li1 Al1 123.77(15) . 3_666 ?
C10 O1 Al1 128.32(19) . . ?
C10 O1 Li1 119.6(2) . . ?
Al1 O1 Li1 108.13(17) . . ?
C10 O1 Li1 103.9(2) . 3_666 ?
Al1 O1 Li1 98.08(14) . 3_666 ?
Li1 O1 Li1 85.6(2) . 3_666 ?
C15 N1 C11 119.9(3) . . ?
C15 N1 Li1 130.6(2) . . ?
C11 N1 Li1 107.0(2) . . ?
C25 N2 C21 120.6(3) . . ?
C25 N2 Li1 126.6(3) . 3_666 ?
C21 N2 Li1 112.7(2) . 3_666 ?
C2 C1 Al1 118.0(2) . . ?
C2 C1 H1A 107.8 . . ?
Al1 C1 H1A 107.8 . . ?
C2 C1 H1B 107.8 . . ?
Al1 C1 H1B 107.8 . . ?
H1A C1 H1B 107.1 . . ?
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 . . ?
C8 C3 C4 120.3(4) . . ?
C8 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 C4 120.4(4) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 120.6(4) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C6 C7 C8 121.3(4) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C3 C8 C7 117.1(3) . . ?
C3 C8 C10 124.1(3) . . ?
C7 C8 C10 118.8(3) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C10 C8 113.9(2) . . ?
O1 C10 C9 111.1(2) . . ?
C8 C10 C9 109.6(3) . . ?
O1 C10 H10 107.3 . . ?
C8 C10 H10 107.3 . . ?
C9 C10 H10 107.3 . . ?
N1 C11 C12 119.1(3) . . ?
N1 C11 Al1 119.84(19) . . ?
C12 C11 Al1 121.0(2) . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 119.5(3) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 119.0(3) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
N1 C15 C14 122.0(3) . . ?
N1 C15 C16 118.0(3) . . ?
C14 C15 C16 120.0(3) . . ?
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(3) . . ?
N2 C21 Al1 119.03(18) . . ?
C22 C21 Al1 122.9(2) . . ?
C23 C22 C21 121.4(3) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C24 C23 C22 119.4(3) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 118.9(3) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
N2 C25 C24 121.6(3) . . ?
N2 C25 C26 118.3(3) . . ?
C24 C25 C26 120.1(3) . . ?
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
C1 Al1 O1 C10 -32.3(2) . . . . ?
C11 Al1 O1 C10 -153.9(2) . . . . ?
C21 Al1 O1 C10 91.6(2) . . . . ?
Li1 Al1 O1 C10 -157.2(3) . . . . ?
Li1 Al1 O1 C10 114.9(3) 3_666 . . . ?
C1 Al1 O1 Li1 124.9(2) . . . . ?
C11 Al1 O1 Li1 3.27(19) . . . . ?
C21 Al1 O1 Li1 -111.18(19) . . . . ?
Li1 Al1 O1 Li1 -88.0(2) 3_666 . . . ?
C1 Al1 O1 Li1 -147.17(18) . . . 3_666 ?
C11 Al1 O1 Li1 91.22(17) . . . 3_666 ?
C21 Al1 O1 Li1 -23.23(18) . . . 3_666 ?
Li1 Al1 O1 Li1 88.0(2) . . . 3_666 ?
C8 C3 C4 C5 -1.1(10) . . . . ?
C3 C4 C5 C6 -0.7(10) . . . . ?
C4 C5 C6 C7 0.0(8) . . . . ?
C5 C6 C7 C8 2.4(6) . . . . ?
C4 C3 C8 C7 3.4(8) . . . . ?
C4 C3 C8 C10 -174.6(5) . . . . ?
C6 C7 C8 C3 -4.1(6) . . . . ?
C6 C7 C8 C10 174.0(3) . . . . ?
Al1 O1 C10 C8 96.5(3) . . . . ?
Li1 O1 C10 C8 -58.4(3) . . . . ?
Li1 O1 C10 C8 -151.2(2) 3_666 . . . ?
Al1 O1 C10 C9 -27.9(3) . . . . ?
Li1 O1 C10 C9 177.2(3) . . . . ?
Li1 O1 C10 C9 84.4(3) 3_666 . . . ?
C3 C8 C10 O1 -36.5(5) . . . . ?
C7 C8 C10 O1 145.5(3) . . . . ?
C3 C8 C10 C9 88.7(5) . . . . ?
C7 C8 C10 C9 -89.3(4) . . . . ?
C15 N1 C11 C12 -1.1(4) . . . . ?
Li1 N1 C11 C12 162.9(3) . . . . ?
C15 N1 C11 Al1 177.20(19) . . . . ?
Li1 N1 C11 Al1 -18.8(3) . . . . ?
N1 C11 C12 C13 0.7(4) . . . . ?
Al1 C11 C12 C13 -177.6(2) . . . . ?
C11 C12 C13 C14 0.1(5) . . . . ?
C12 C13 C14 C15 -0.6(5) . . . . ?
C11 N1 C15 C14 0.7(4) . . . . ?
Li1 N1 C15 C14 -159.0(3) . . . . ?
C11 N1 C15 C16 -178.2(3) . . . . ?
Li1 N1 C15 C16 22.1(5) . . . . ?
C13 C14 C15 N1 0.2(5) . . . . ?
C13 C14 C15 C16 179.0(3) . . . . ?
C25 N2 C21 C22 0.0(4) . . . . ?
Li1 N2 C21 C22 176.2(3) 3_666 . . . ?
C25 N2 C21 Al1 -179.3(3) . . . . ?
Li1 N2 C21 Al1 -3.1(3) 3_666 . . . ?
N2 C21 C22 C23 -1.1(4) . . . . ?
Al1 C21 C22 C23 178.2(2) . . . . ?
C21 C22 C23 C24 0.4(5) . . . . ?
C22 C23 C24 C25 1.4(5) . . . . ?
C21 N2 C25 C24 1.7(5) . . . . ?
Li1 N2 C25 C24 -173.9(3) 3_666 . . . ?
C21 N2 C25 C26 -178.6(4) . . . . ?
Li1 N2 C25 C26 5.8(6) 3_666 . . . ?
C23 C24 C25 N2 -2.5(6) . . . . ?
C23 C24 C25 C26 177.9(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_3RR
_database_code_depnum_ccdc_archive 'CCDC 1503080'
_audit_update_record             
;
2016-09-07 deposited with the CCDC.
2016-12-07 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2014/7

_vrf_PLAT201_3RR                 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report
RESPONSE: Atoms C94 and C94A are two components of the terminal methyl group
in a disordered ethyl chain. The other ethyl chains show similar disorder,
but to a lesser degree - those were modelled as one C atom with a prolate 
ellipsoid. For C94, the ellipsoid was considered to be excessively
distorted, so the alternative of two isotropic atoms was preferred.
;

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Raul Garcia-Rodriguez'
_cambridge_user_crsid            rg587
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             RG6235-R-tBu
_cambridge_data_id               DW_B2_0118
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H52 Al2 Li2 N4 O2'
_chemical_formula_sum            'C36 H52 Al2 Li2 N4 O2'
_chemical_formula_weight         640.65
_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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   10.0524(3)
_cell_length_b                   10.2219(3)
_cell_length_c                   18.3853(5)
_cell_angle_alpha                87.4066(15)
_cell_angle_beta                 86.1584(14)
_cell_angle_gamma                84.2038(15)
_cell_volume                     1873.88(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9890
_cell_measurement_theta_min      4.35
_cell_measurement_theta_max      66.14

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.963
_shelx_estimated_absorpt_T_min   0.901
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6383
_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            36625
_diffrn_reflns_av_unetI/netI     0.0696
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.410
_diffrn_reflns_theta_max         66.750
_diffrn_reflns_theta_full        66.750
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             12730
_reflns_number_gt                9826
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_max     0.924
_reflns_Friedel_fraction_full    0.924

_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.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_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)+(0.0655P)²+0.6470P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_abs_structure_details 
;
Flack x determined using 3709 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_number_reflns         12730
_refine_ls_number_parameters     851
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1412
_refine_ls_wR_factor_gt          0.1292
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.042

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 0.38122(14) 0.47324(14) 0.81424(9) 0.0293(4) Uani 1 1 d . . . . .
Al2 Al 0.86495(14) 0.26659(15) 0.69670(9) 0.0308(4) Uani 1 1 d . . . . .
Al3 Al 0.47033(16) 0.35067(16) 0.30569(10) 0.0384(4) Uani 1 1 d . . . . .
Al4 Al 0.24623(17) 0.82971(17) 0.20761(10) 0.0403(4) Uani 1 1 d . . . . .
Li1 Li 0.6763(9) 0.4896(9) 0.7634(5) 0.033(2) Uani 1 1 d . . . . .
Li2 Li 0.5688(9) 0.2498(10) 0.7476(6) 0.039(2) Uani 1 1 d . . . . .
Li3 Li 0.4775(10) 0.6444(10) 0.2639(6) 0.040(2) Uani 1 1 d . . . . .
Li4 Li 0.2419(9) 0.5330(10) 0.2414(5) 0.038(2) Uani 1 1 d . . . . .
O1 O 0.4954(3) 0.4437(4) 0.7353(2) 0.0300(9) Uani 1 1 d . . . . .
O2 O 0.7530(3) 0.2938(4) 0.7765(2) 0.0316(9) Uani 1 1 d . . . . .
O3 O 0.4424(4) 0.4647(4) 0.2286(2) 0.0364(9) Uani 1 1 d . . . . .
O4 O 0.2746(4) 0.7093(4) 0.2810(2) 0.0382(10) Uani 1 1 d . . . . .
N1 N 0.6188(4) 0.5912(5) 0.8564(3) 0.0335(11) Uani 1 1 d . . . . .
N2 N 0.4354(5) 0.1849(5) 0.8277(3) 0.0371(12) Uani 1 1 d . . . . .
N3 N 0.8136(4) 0.5561(5) 0.6849(3) 0.0329(11) Uani 1 1 d . . . . .
N4 N 0.6261(5) 0.1501(5) 0.6524(3) 0.0366(12) Uani 1 1 d . . . . .
N5 N 0.5797(4) 0.5861(5) 0.3553(3) 0.0399(12) Uani 1 1 d . . . . .
N6 N 0.1761(4) 0.3939(5) 0.3150(3) 0.0391(12) Uani 1 1 d . . . . .
N7 N 0.5407(5) 0.7871(5) 0.1918(3) 0.0408(12) Uani 1 1 d . . . . .
N8 N 0.1474(5) 0.5981(5) 0.1477(3) 0.0434(12) Uani 1 1 d . . . . .
C1 C 0.1989(6) 0.5662(6) 0.8064(4) 0.0420(15) Uani 1 1 d D . . . .
H1A H 0.1567 0.5245 0.7674 0.050 Uiso 1 1 calc R U . . .
H1B H 0.1468 0.5473 0.8526 0.050 Uiso 1 1 calc R U . . .
C2 C 0.1798(8) 0.7113(7) 0.7915(6) 0.080(3) Uani 1 1 d D . . . .
H2A H 0.2317 0.7553 0.8247 0.120 Uiso 1 1 calc R U . . .
H2B H 0.0846 0.7424 0.7991 0.120 Uiso 1 1 calc R U . . .
H2C H 0.2106 0.7317 0.7409 0.120 Uiso 1 1 calc R U . . .
C3 C 1.0473(6) 0.1725(7) 0.7005(4) 0.0553(19) Uani 1 1 d D . . . .
H3A H 1.0986 0.1971 0.6549 0.066 Uiso 1 1 calc R U . . .
H3B H 1.0903 0.2086 0.7411 0.066 Uiso 1 1 calc R U . . .
C4 C 1.0666(9) 0.0272(7) 0.7095(8) 0.119(5) Uani 1 1 d D . . . .
H4A H 1.0121 -0.0014 0.7523 0.179 Uiso 1 1 calc R U . . .
H4B H 1.1613 -0.0008 0.7162 0.179 Uiso 1 1 calc R U . . .
H4C H 1.0393 -0.0123 0.6660 0.179 Uiso 1 1 calc R U . . .
C7 C 0.3411(8) 0.4002(12) 0.5582(4) 0.103(4) Uani 1 1 d D . . . .
H7A H 0.3396 0.4870 0.5333 0.155 Uiso 1 1 calc R U . . .
H7B H 0.2596 0.3601 0.5491 0.155 Uiso 1 1 calc R U . . .
H7C H 0.4198 0.3440 0.5398 0.155 Uiso 1 1 calc R U . . .
C8 C 0.3480(6) 0.4148(9) 0.6396(4) 0.067(2) Uani 1 1 d D . . . .
H8A H 0.2676 0.4708 0.6577 0.081 Uiso 1 1 calc R U . . .
H8B H 0.3458 0.3270 0.6644 0.081 Uiso 1 1 calc R U . . .
C9 C 0.4655(8) 0.6191(7) 0.6432(5) 0.069(2) Uani 1 1 d D . . . .
H9A H 0.3900 0.6643 0.6716 0.104 Uiso 1 1 calc R U . . .
H9B H 0.4541 0.6370 0.5910 0.104 Uiso 1 1 calc R U . . .
H9C H 0.5493 0.6511 0.6560 0.104 Uiso 1 1 calc R U . . .
C10 C 0.4705(5) 0.4739(6) 0.6598(3) 0.0375(14) Uani 1 1 d D . . . .
H10 H 0.5483 0.4313 0.6299 0.045 Uiso 1 1 calc R U . . .
C11 C 0.4885(6) 0.5724(5) 0.8776(3) 0.0349(14) Uani 1 1 d . . . . .
C12 C 0.4354(7) 0.6267(6) 0.9433(3) 0.0441(16) Uani 1 1 d . . . . .
H12 H 0.3455 0.6150 0.9595 0.053 Uiso 1 1 calc R U . . .
C13 C 0.5097(8) 0.6963(7) 0.9846(4) 0.0555(19) Uani 1 1 d . . . . .
H13 H 0.4722 0.7316 1.0291 0.067 Uiso 1 1 calc R U . . .
C14 C 0.6388(8) 0.7144(7) 0.9609(4) 0.0534(18) Uani 1 1 d . . . . .
H14 H 0.6919 0.7627 0.9888 0.064 Uiso 1 1 calc R U . . .
C15 C 0.6909(6) 0.6616(6) 0.8961(4) 0.0410(15) Uani 1 1 d . . . . .
C16 C 0.8315(7) 0.6839(8) 0.8668(5) 0.058(2) Uani 1 1 d . . . . .
H16A H 0.8539 0.6345 0.8224 0.086 Uiso 1 1 calc R U . . .
H16B H 0.8950 0.6538 0.9036 0.086 Uiso 1 1 calc R U . . .
H16C H 0.8364 0.7780 0.8553 0.086 Uiso 1 1 calc R U . . .
C17 C 0.8303(12) 0.0676(9) 0.9399(4) 0.106(4) Uani 1 1 d D . . . .
H17A H 0.9225 0.0821 0.9489 0.159 Uiso 1 1 calc R U . . .
H17B H 0.8190 -0.0264 0.9463 0.159 Uiso 1 1 calc R U . . .
H17C H 0.7682 0.1170 0.9745 0.159 Uiso 1 1 calc R U . . .
C18 C 0.8013(9) 0.1136(6) 0.8636(4) 0.0589(19) Uani 1 1 d D . . . .
H18A H 0.7189 0.0770 0.8507 0.071 Uiso 1 1 calc R U . . .
H18B H 0.8758 0.0773 0.8301 0.071 Uiso 1 1 calc R U . . .
C19 C 0.9019(8) 0.3260(8) 0.8718(4) 0.068(2) Uani 1 1 d D . . . .
H19A H 0.9826 0.2895 0.8439 0.103 Uiso 1 1 calc R U . . .
H19B H 0.9135 0.3104 0.9241 0.103 Uiso 1 1 calc R U . . .
H19C H 0.8870 0.4209 0.8608 0.103 Uiso 1 1 calc R U . . .
C20 C 0.7833(6) 0.2605(6) 0.8512(3) 0.0416(15) Uani 1 1 d D . . . .
H20 H 0.7042 0.2949 0.8831 0.050 Uiso 1 1 calc R U . . .
C21 C 0.3636(6) 0.2923(6) 0.8589(3) 0.0339(13) Uani 1 1 d . . . . .
C22 C 0.2780(7) 0.2695(7) 0.9204(4) 0.0516(18) Uani 1 1 d . . . . .
H22 H 0.2293 0.3424 0.9435 0.062 Uiso 1 1 calc R U . . .
C23 C 0.2625(8) 0.1450(7) 0.9482(4) 0.062(2) Uani 1 1 d . . . . .
H23 H 0.2042 0.1319 0.9901 0.074 Uiso 1 1 calc R U . . .
C24 C 0.3318(7) 0.0402(7) 0.9150(4) 0.060(2) Uani 1 1 d . . . . .
H24 H 0.3214 -0.0469 0.9332 0.071 Uiso 1 1 calc R U . . .
C25 C 0.4181(6) 0.0623(6) 0.8541(4) 0.0426(15) Uani 1 1 d . . . . .
C26 C 0.4968(9) -0.0510(7) 0.8161(5) 0.073(3) Uani 1 1 d . . . . .
H26A H 0.5485 -0.0174 0.7735 0.110 Uiso 1 1 calc R U . . .
H26B H 0.4351 -0.1110 0.8005 0.110 Uiso 1 1 calc R U . . .
H26C H 0.5581 -0.0983 0.8498 0.110 Uiso 1 1 calc R U . . .
C27 C 0.6855(9) 0.3939(10) 0.0649(4) 0.089(3) Uani 1 1 d D . . . .
H27A H 0.6883 0.2987 0.0594 0.134 Uiso 1 1 calc R U . . .
H27B H 0.7762 0.4212 0.0570 0.134 Uiso 1 1 calc R U . . .
H27C H 0.6278 0.4400 0.0291 0.134 Uiso 1 1 calc R U . . .
C28 C 0.6305(7) 0.4272(11) 0.1406(4) 0.083(3) Uani 1 1 d D . . . .
H28A H 0.6688 0.3587 0.1751 0.100 Uiso 1 1 calc R U . . .
H28B H 0.6628 0.5115 0.1525 0.100 Uiso 1 1 calc R U . . .
C29 C 0.4228(9) 0.3221(10) 0.1297(6) 0.103(4) Uani 1 1 d D . . . .
H29A H 0.4766 0.2418 0.1454 0.155 Uiso 1 1 calc R U . . .
H29B H 0.4212 0.3260 0.0764 0.155 Uiso 1 1 calc R U . . .
H29C H 0.3311 0.3216 0.1514 0.155 Uiso 1 1 calc R U . . .
C30 C 0.4827(6) 0.4392(6) 0.1537(3) 0.0421(14) Uani 1 1 d D . . . .
H30 H 0.4463 0.5169 0.1235 0.051 Uiso 1 1 calc R U . . .
C31 C 0.8880(5) 0.4498(6) 0.6553(3) 0.0320(13) Uani 1 1 d . . . . .
C32 C 0.9845(6) 0.4720(7) 0.5998(3) 0.0407(15) Uani 1 1 d . . . . .
H32 H 1.0352 0.3987 0.5781 0.049 Uiso 1 1 calc R U . . .
C33 C 1.0090(7) 0.5967(7) 0.5752(4) 0.0551(19) Uani 1 1 d . . . . .
H33 H 1.0775 0.6101 0.5383 0.066 Uiso 1 1 calc R U . . .
C34 C 0.9317(7) 0.7020(7) 0.6056(4) 0.0496(17) Uani 1 1 d . . . . .
H34 H 0.9446 0.7895 0.5890 0.060 Uiso 1 1 calc R U . . .
C35 C 0.8356(6) 0.6786(6) 0.6601(4) 0.0412(15) Uani 1 1 d . . . . .
C36 C 0.7517(7) 0.7922(7) 0.6930(5) 0.060(2) Uani 1 1 d . . . . .
H36A H 0.6903 0.7599 0.7318 0.090 Uiso 1 1 calc R U . . .
H36B H 0.7000 0.8407 0.6554 0.090 Uiso 1 1 calc R U . . .
H36C H 0.8097 0.8508 0.7135 0.090 Uiso 1 1 calc R U . . .
C37 C 0.2796(10) 0.8463(9) 0.4684(4) 0.084(3) Uani 1 1 d D . . . .
H37A H 0.1854 0.8451 0.4858 0.125 Uiso 1 1 calc R U . . .
H37B H 0.3131 0.9271 0.4832 0.125 Uiso 1 1 calc R U . . .
H37C H 0.3324 0.7698 0.4895 0.125 Uiso 1 1 calc R U . . .
C38 C 0.2916(7) 0.8413(7) 0.3860(3) 0.0515(17) Uani 1 1 d D . . . .
H38A H 0.2450 0.9230 0.3651 0.062 Uiso 1 1 calc R U . . .
H38B H 0.3874 0.8388 0.3691 0.062 Uiso 1 1 calc R U . . .
C39 C 0.0848(6) 0.7333(8) 0.3683(4) 0.061(2) Uani 1 1 d D . . . .
H39A H 0.0457 0.8126 0.3427 0.092 Uiso 1 1 calc R U . . .
H39B H 0.0589 0.7377 0.4206 0.092 Uiso 1 1 calc R U . . .
H39C H 0.0520 0.6555 0.3491 0.092 Uiso 1 1 calc R U . . .
C40 C 0.2340(5) 0.7243(6) 0.3571(3) 0.0403(14) Uani 1 1 d D . . . .
H40 H 0.2713 0.6437 0.3846 0.048 Uiso 1 1 calc R U . . .
C41 C 0.7558(6) 0.1722(5) 0.6311(3) 0.0335(13) Uani 1 1 d . . . . .
C42 C 0.8110(7) 0.1270(7) 0.5652(4) 0.0521(19) Uani 1 1 d . . . . .
H42 H 0.9009 0.1415 0.5505 0.062 Uiso 1 1 calc R U . . .
C43 C 0.7373(8) 0.0599(8) 0.5195(4) 0.062(2) Uani 1 1 d . . . . .
H43 H 0.7756 0.0298 0.4739 0.074 Uiso 1 1 calc R U . . .
C44 C 0.6099(8) 0.0391(7) 0.5422(4) 0.0547(19) Uani 1 1 d . . . . .
H44 H 0.5575 -0.0060 0.5123 0.066 Uiso 1 1 calc R U . . .
C45 C 0.5561(6) 0.0833(7) 0.6086(4) 0.0464(17) Uani 1 1 d . . . . .
C46 C 0.4161(7) 0.0571(9) 0.6342(5) 0.076(3) Uani 1 1 d . . . . .
H46A H 0.3523 0.1085 0.6035 0.114 Uiso 1 1 calc R U . . .
H46B H 0.3983 0.0825 0.6850 0.114 Uiso 1 1 calc R U . . .
H46C H 0.4062 -0.0368 0.6309 0.114 Uiso 1 1 calc R U . . .
C51 C 0.5680(6) 0.4566(7) 0.3712(3) 0.0425(15) Uani 1 1 d . . . . .
C52 C 0.6288(6) 0.3964(9) 0.4323(4) 0.060(2) Uani 1 1 d . . . . .
H52 H 0.6236 0.3053 0.4432 0.072 Uiso 1 1 calc R U . . .
C53 C 0.6963(7) 0.4691(11) 0.4765(4) 0.074(3) Uani 1 1 d . . . . .
H53 H 0.7351 0.4291 0.5187 0.089 Uiso 1 1 calc R U . . .
C54 C 0.7066(7) 0.5997(10) 0.4587(4) 0.066(2) Uani 1 1 d . . . . .
H54 H 0.7533 0.6509 0.4885 0.079 Uiso 1 1 calc R U . . .
C55 C 0.6492(6) 0.6557(8) 0.3978(4) 0.0530(18) Uani 1 1 d . . . . .
C56 C 0.6638(8) 0.7980(8) 0.3752(5) 0.068(2) Uani 1 1 d . . . . .
H56A H 0.6244 0.8186 0.3282 0.101 Uiso 1 1 calc R U . . .
H56B H 0.7590 0.8122 0.3705 0.101 Uiso 1 1 calc R U . . .
H56C H 0.6175 0.8553 0.4121 0.101 Uiso 1 1 calc R U . . .
C61 C 0.2835(6) 0.3264(6) 0.3462(3) 0.0392(14) Uani 1 1 d . . . . .
C62 C 0.2591(7) 0.2349(6) 0.4035(4) 0.0466(15) Uani 1 1 d . . . . .
H62 H 0.3325 0.1871 0.4259 0.056 Uiso 1 1 calc R U . . .
C63 C 0.1295(8) 0.2135(8) 0.4280(4) 0.060(2) Uani 1 1 d . . . . .
H63 H 0.1141 0.1521 0.4673 0.072 Uiso 1 1 calc R U . . .
C64 C 0.0244(7) 0.2809(7) 0.3954(4) 0.0539(18) Uani 1 1 d . . . . .
H64 H -0.0652 0.2667 0.4111 0.065 Uiso 1 1 calc R U . . .
C65 C 0.0508(6) 0.3705(6) 0.3389(4) 0.0454(15) Uani 1 1 d . . . . .
C66 C -0.0636(6) 0.4459(8) 0.3010(4) 0.062(2) Uani 1 1 d . . . . .
H66A H -0.0295 0.5169 0.2697 0.092 Uiso 1 1 calc R U . . .
H66B H -0.1304 0.4835 0.3375 0.092 Uiso 1 1 calc R U . . .
H66C H -0.1052 0.3863 0.2711 0.092 Uiso 1 1 calc R U . . .
C71 C 0.4310(7) 0.8644(6) 0.1684(3) 0.0394(14) Uani 1 1 d . . . . .
C72 C 0.4509(8) 0.9671(7) 0.1179(4) 0.0543(17) Uani 1 1 d . . . . .
H72 H 0.3758 1.0209 0.1010 0.065 Uiso 1 1 calc R U . . .
C73 C 0.5777(9) 0.9920(8) 0.0921(4) 0.066(2) Uani 1 1 d . . . . .
H73 H 0.5898 1.0620 0.0573 0.079 Uiso 1 1 calc R U . . .
C74 C 0.6859(8) 0.9160(7) 0.1166(4) 0.059(2) Uani 1 1 d . . . . .
H74 H 0.7741 0.9332 0.0998 0.071 Uiso 1 1 calc R U . . .
C75 C 0.6651(7) 0.8126(7) 0.1667(3) 0.0487(16) Uani 1 1 d . . . . .
C76 C 0.7809(7) 0.7263(8) 0.1935(5) 0.070(2) Uani 1 1 d . . . . .
H76A H 0.7494 0.6657 0.2322 0.105 Uiso 1 1 calc R U . . .
H76B H 0.8445 0.7805 0.2128 0.105 Uiso 1 1 calc R U . . .
H76C H 0.8254 0.6758 0.1531 0.105 Uiso 1 1 calc R U . . .
C81 C 0.1663(5) 0.7267(7) 0.1327(3) 0.0408(14) Uani 1 1 d . . . . .
C82 C 0.1292(6) 0.7843(8) 0.0666(4) 0.0542(18) Uani 1 1 d . . . . .
H82 H 0.1437 0.8737 0.0557 0.065 Uiso 1 1 calc R U . . .
C83 C 0.0724(7) 0.7165(9) 0.0164(4) 0.064(2) Uani 1 1 d . . . . .
H83 H 0.0482 0.7575 -0.0288 0.076 Uiso 1 1 calc R U . . .
C84 C 0.0512(6) 0.5875(8) 0.0331(4) 0.058(2) Uani 1 1 d . . . . .
H84 H 0.0113 0.5382 -0.0007 0.070 Uiso 1 1 calc R U . . .
C85 C 0.0879(6) 0.5301(7) 0.0989(4) 0.0474(17) Uani 1 1 d . . . . .
C86 C 0.0646(10) 0.3918(9) 0.1186(5) 0.081(3) Uani 1 1 d . . . . .
H86A H 0.1075 0.3642 0.1638 0.122 Uiso 1 1 calc R U . . .
H86B H 0.1027 0.3351 0.0793 0.122 Uiso 1 1 calc R U . . .
H86C H -0.0319 0.3846 0.1257 0.122 Uiso 1 1 calc R U . . .
C91 C 0.5603(7) 0.1663(8) 0.2961(5) 0.065(2) Uani 1 1 d D . . . .
H91A H 0.5355 0.1159 0.3414 0.078 Uiso 1 1 calc R U . . .
H91B H 0.5196 0.1269 0.2558 0.078 Uiso 1 1 calc R U . . .
C92 C 0.7077(7) 0.1424(8) 0.2829(6) 0.085(3) Uani 1 1 d D . . . .
H92A H 0.7341 0.1765 0.2339 0.127 Uiso 1 1 calc R U . . .
H92B H 0.7348 0.0477 0.2868 0.127 Uiso 1 1 calc R U . . .
H92C H 0.7517 0.1873 0.3192 0.127 Uiso 1 1 calc R U . . .
C93A C 0.1387(12) 0.9984(10) 0.2258(5) 0.113(4) Uani 0.48(3) 1 d D . P A 1
H93A H 0.0783 0.9850 0.2697 0.135 Uiso 0.48(3) 1 calc R U P A 1
H93B H 0.2008 1.0621 0.2381 0.135 Uiso 0.48(3) 1 calc R U P A 1
C94A C 0.0556(18) 1.0611(18) 0.1675(10) 0.079(7) Uiso 0.48(3) 1 d D . P A 1
H94A H 0.1129 1.0760 0.1232 0.119 Uiso 0.48(3) 1 calc R U P A 1
H94B H 0.0112 1.1455 0.1838 0.119 Uiso 0.48(3) 1 calc R U P A 1
H94C H -0.0122 1.0032 0.1570 0.119 Uiso 0.48(3) 1 calc R U P A 1
C93B C 0.1387(12) 0.9984(10) 0.2258(5) 0.113(4) Uani 0.52(3) 1 d D . P A 2
H93C H 0.1630 1.0195 0.2749 0.135 Uiso 0.52(3) 1 calc R U P A 2
H93D H 0.1826 1.0611 0.1918 0.135 Uiso 0.52(3) 1 calc R U P A 2
C94B C 0.0002(17) 1.046(3) 0.2254(17) 0.131(12) Uiso 0.52(3) 1 d D . P A 2
H94D H -0.0299 1.0432 0.1760 0.197 Uiso 0.52(3) 1 calc R U P A 2
H94E H -0.0122 1.1369 0.2413 0.197 Uiso 0.52(3) 1 calc R U P A 2
H94F H -0.0523 0.9907 0.2588 0.197 Uiso 0.52(3) 1 calc R U P A 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
Al1 O1 1.806(4) . ?
Al1 C1 1.988(6) . ?
Al1 C21 2.009(6) . ?
Al1 C11 2.011(6) . ?
Al1 Li2 3.057(9) . ?
Al1 Li1 3.068(9) . ?
Al2 O2 1.802(4) . ?
Al2 C3 1.986(6) . ?
Al2 C31 2.019(6) . ?
Al2 C41 2.022(6) . ?
Al2 Li1 3.060(9) . ?
Al2 Li2 3.080(9) . ?
Al3 O3 1.812(4) . ?
Al3 C61 2.008(6) . ?
Al3 C91 2.016(8) . ?
Al3 C51 2.020(7) . ?
Al3 Li3 3.072(10) . ?
Al3 Li4 3.073(10) . ?
Al4 O4 1.801(4) . ?
Al4 C93B 1.969(8) . ?
Al4 C93A 1.969(8) . ?
Al4 C71 2.006(7) . ?
Al4 C81 2.025(6) . ?
Al4 Li3 3.053(10) . ?
Al4 Li4 3.072(10) . ?
Li1 O1 2.028(10) . ?
Li1 N1 2.059(10) . ?
Li1 N3 2.070(11) . ?
Li1 O2 2.080(10) . ?
Li1 Li2 2.811(11) . ?
Li2 O1 2.052(11) . ?
Li2 N2 2.056(11) . ?
Li2 O2 2.058(10) . ?
Li2 N4 2.084(10) . ?
Li3 O3 2.046(11) . ?
Li3 N7 2.046(11) . ?
Li3 N5 2.063(11) . ?
Li3 O4 2.088(11) . ?
Li3 Li4 2.792(11) . ?
Li4 O4 2.038(11) . ?
Li4 N6 2.046(11) . ?
Li4 O3 2.067(10) . ?
Li4 N8 2.074(11) . ?
O1 C10 1.441(7) . ?
O2 C20 1.445(7) . ?
O3 C30 1.438(7) . ?
O4 C40 1.443(7) . ?
N1 C15 1.341(7) . ?
N1 C11 1.372(7) . ?
N2 C25 1.347(8) . ?
N2 C21 1.377(7) . ?
N3 C35 1.348(8) . ?
N3 C31 1.368(7) . ?
N4 C45 1.353(7) . ?
N4 C41 1.373(7) . ?
N5 C55 1.352(8) . ?
N5 C51 1.358(8) . ?
N6 C65 1.347(7) . ?
N6 C61 1.366(8) . ?
N7 C75 1.350(8) . ?
N7 C71 1.372(8) . ?
N8 C81 1.361(8) . ?
N8 C85 1.364(8) . ?
C1 C2 1.492(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.482(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C7 C8 1.516(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C10 1.500(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.499(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C11 C12 1.402(8) . ?
C12 C13 1.369(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.369(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.514(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.497(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.503(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.503(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C21 C22 1.400(9) . ?
C22 C23 1.369(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.363(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.395(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.505(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.502(9) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.482(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.490(8) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C31 C32 1.387(8) . ?
C32 C33 1.374(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.378(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.375(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.492(9) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.514(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C40 1.512(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.494(7) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 1.0000 . ?
C41 C42 1.377(8) . ?
C42 C43 1.402(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.355(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.379(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.501(10) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C51 C52 1.401(9) . ?
C52 C53 1.379(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.373(12) . ?
C53 H53 0.9500 . ?
C54 C55 1.370(11) . ?
C54 H54 0.9500 . ?
C55 C56 1.514(11) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C61 C62 1.404(9) . ?
C62 C63 1.385(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.361(11) . ?
C63 H63 0.9500 . ?
C64 C65 1.384(9) . ?
C64 H64 0.9500 . ?
C65 C66 1.511(10) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C71 C72 1.390(9) . ?
C72 C73 1.374(11) . ?
C72 H72 0.9500 . ?
C73 C74 1.361(12) . ?
C73 H73 0.9500 . ?
C74 C75 1.393(10) . ?
C74 H74 0.9500 . ?
C75 C76 1.485(11) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C81 C82 1.383(9) . ?
C82 C83 1.365(10) . ?
C82 H82 0.9500 . ?
C83 C84 1.374(11) . ?
C83 H83 0.9500 . ?
C84 C85 1.377(10) . ?
C84 H84 0.9500 . ?
C85 C86 1.481(11) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C91 C92 1.483(8) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93A C94A 1.486(12) . ?
C93A H93A 0.9900 . ?
C93A H93B 0.9900 . ?
C94A H94A 0.9800 . ?
C94A H94B 0.9800 . ?
C94A H94C 0.9800 . ?
C93B C94B 1.428(14) . ?
C93B H93C 0.9900 . ?
C93B H93D 0.9900 . ?
C94B H94D 0.9800 . ?
C94B H94E 0.9800 . ?
C94B H94F 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
O1 Al1 C1 122.1(2) . . ?
O1 Al1 C21 103.6(2) . . ?
C1 Al1 C21 108.6(2) . . ?
O1 Al1 C11 102.3(2) . . ?
C1 Al1 C11 110.1(3) . . ?
C21 Al1 C11 109.4(3) . . ?
O1 Al1 Li2 40.5(2) . . ?
C1 Al1 Li2 141.4(3) . . ?
C21 Al1 Li2 63.8(3) . . ?
C11 Al1 Li2 107.8(2) . . ?
O1 Al1 Li1 39.4(2) . . ?
C1 Al1 Li1 142.6(3) . . ?
C21 Al1 Li1 108.0(3) . . ?
C11 Al1 Li1 63.7(2) . . ?
Li2 Al1 Li1 54.6(2) . . ?
O2 Al2 C3 123.1(3) . . ?
O2 Al2 C31 103.8(2) . . ?
C3 Al2 C31 106.8(3) . . ?
O2 Al2 C41 103.0(2) . . ?
C3 Al2 C41 109.6(3) . . ?
C31 Al2 C41 110.1(3) . . ?
O2 Al2 Li1 41.3(2) . . ?
C3 Al2 Li1 143.4(3) . . ?
C31 Al2 Li1 63.8(2) . . ?
C41 Al2 Li1 106.7(2) . . ?
O2 Al2 Li2 40.0(2) . . ?
C3 Al2 Li2 143.4(3) . . ?
C31 Al2 Li2 109.2(3) . . ?
C41 Al2 Li2 63.8(2) . . ?
Li1 Al2 Li2 54.5(2) . . ?
O3 Al3 C61 102.9(2) . . ?
O3 Al3 C91 123.4(3) . . ?
C61 Al3 C91 104.6(3) . . ?
O3 Al3 C51 102.0(2) . . ?
C61 Al3 C51 112.1(2) . . ?
C91 Al3 C51 111.6(3) . . ?
O3 Al3 Li3 39.9(2) . . ?
C61 Al3 Li3 107.1(3) . . ?
C91 Al3 Li3 147.1(3) . . ?
C51 Al3 Li3 63.4(3) . . ?
O3 Al3 Li4 40.6(2) . . ?
C61 Al3 Li4 63.2(3) . . ?
C91 Al3 Li4 139.8(3) . . ?
C51 Al3 Li4 108.3(3) . . ?
Li3 Al3 Li4 54.0(2) . . ?
O4 Al4 C93B 120.5(3) . . ?
O4 Al4 C93A 120.5(3) . . ?
O4 Al4 C71 104.1(2) . . ?
C93B Al4 C71 109.3(5) . . ?
C93A Al4 C71 109.3(5) . . ?
O4 Al4 C81 102.8(2) . . ?
C93B Al4 C81 111.7(4) . . ?
C93A Al4 C81 111.7(4) . . ?
C71 Al4 C81 107.4(2) . . ?
O4 Al4 Li3 41.7(2) . . ?
C93B Al4 Li3 142.9(4) . . ?
C93A Al4 Li3 142.9(4) . . ?
C71 Al4 Li3 63.6(3) . . ?
C81 Al4 Li3 104.9(3) . . ?
O4 Al4 Li4 39.6(2) . . ?
C93B Al4 Li4 140.9(4) . . ?
C93A Al4 Li4 140.9(4) . . ?
C71 Al4 Li4 108.8(2) . . ?
C81 Al4 Li4 63.8(3) . . ?
Li3 Al4 Li4 54.2(2) . . ?
O1 Li1 N1 100.1(4) . . ?
O1 Li1 N3 120.5(5) . . ?
N1 Li1 N3 121.9(5) . . ?
O1 Li1 O2 93.7(4) . . ?
N1 Li1 O2 117.6(5) . . ?
N3 Li1 O2 100.5(4) . . ?
O1 Li1 Li2 46.8(3) . . ?
N1 Li1 Li2 117.9(4) . . ?
N3 Li1 Li2 120.2(4) . . ?
O2 Li1 Li2 46.9(3) . . ?
O1 Li1 Al2 101.7(4) . . ?
N1 Li1 Al2 145.6(4) . . ?
N3 Li1 Al2 67.1(3) . . ?
O2 Li1 Al2 34.88(18) . . ?
Li2 Li1 Al2 63.1(2) . . ?
O1 Li1 Al1 34.44(18) . . ?
N1 Li1 Al1 66.8(3) . . ?
N3 Li1 Al1 147.7(4) . . ?
O2 Li1 Al1 101.1(4) . . ?
Li2 Li1 Al1 62.5(2) . . ?
Al2 Li1 Al1 125.6(3) . . ?
O1 Li2 N2 100.8(4) . . ?
O1 Li2 O2 93.7(4) . . ?
N2 Li2 O2 118.8(5) . . ?
O1 Li2 N4 116.7(6) . . ?
N2 Li2 N4 123.7(5) . . ?
O2 Li2 N4 99.9(4) . . ?
O1 Li2 Li1 46.1(3) . . ?
N2 Li2 Li1 119.2(4) . . ?
O2 Li2 Li1 47.6(3) . . ?
N4 Li2 Li1 117.1(4) . . ?
O1 Li2 Al1 34.87(18) . . ?
N2 Li2 Al1 67.1(3) . . ?
O2 Li2 Al1 102.0(4) . . ?
N4 Li2 Al1 144.7(5) . . ?
Li1 Li2 Al1 62.9(2) . . ?
O1 Li2 Al2 100.4(4) . . ?
N2 Li2 Al2 146.6(5) . . ?
O2 Li2 Al2 34.28(18) . . ?
N4 Li2 Al2 66.8(3) . . ?
Li1 Li2 Al2 62.4(2) . . ?
Al1 Li2 Al2 125.3(3) . . ?
O3 Li3 N7 120.8(5) . . ?
O3 Li3 N5 100.0(5) . . ?
N7 Li3 N5 121.5(5) . . ?
O3 Li3 O4 94.2(4) . . ?
N7 Li3 O4 101.1(5) . . ?
N5 Li3 O4 116.7(5) . . ?
O3 Li3 Li4 47.6(3) . . ?
N7 Li3 Li4 119.4(4) . . ?
N5 Li3 Li4 119.0(5) . . ?
O4 Li3 Li4 46.7(3) . . ?
O3 Li3 Al4 103.6(4) . . ?
N7 Li3 Al4 67.2(3) . . ?
N5 Li3 Al4 143.8(5) . . ?
O4 Li3 Al4 35.1(2) . . ?
Li4 Li3 Al4 63.2(3) . . ?
O3 Li3 Al3 34.7(2) . . ?
N7 Li3 Al3 148.8(5) . . ?
N5 Li3 Al3 66.8(3) . . ?
O4 Li3 Al3 100.0(4) . . ?
Li4 Li3 Al3 63.0(3) . . ?
Al4 Li3 Al3 126.1(3) . . ?
O4 Li4 N6 117.2(5) . . ?
O4 Li4 O3 95.0(4) . . ?
N6 Li4 O3 100.0(5) . . ?
O4 Li4 N8 99.8(5) . . ?
N6 Li4 N8 124.7(5) . . ?
O3 Li4 N8 116.9(5) . . ?
O4 Li4 Li3 48.2(3) . . ?
N6 Li4 Li3 119.4(4) . . ?
O3 Li4 Li3 46.9(3) . . ?
N8 Li4 Li3 115.9(4) . . ?
O4 Li4 Al4 34.3(2) . . ?
N6 Li4 Al4 144.8(4) . . ?
O3 Li4 Al4 102.4(4) . . ?
N8 Li4 Al4 66.5(3) . . ?
Li3 Li4 Al4 62.5(3) . . ?
O4 Li4 Al3 101.2(4) . . ?
N6 Li4 Al3 66.7(3) . . ?
O3 Li4 Al3 34.8(2) . . ?
N8 Li4 Al3 146.0(4) . . ?
Li3 Li4 Al3 63.0(3) . . ?
Al4 Li4 Al3 125.4(3) . . ?
C10 O1 Al1 127.8(3) . . ?
C10 O1 Li1 113.9(4) . . ?
Al1 O1 Li1 106.1(3) . . ?
C10 O1 Li2 109.4(4) . . ?
Al1 O1 Li2 104.6(3) . . ?
Li1 O1 Li2 87.1(4) . . ?
C20 O2 Al2 126.4(3) . . ?
C20 O2 Li2 115.7(4) . . ?
Al2 O2 Li2 105.7(3) . . ?
C20 O2 Li1 111.6(4) . . ?
Al2 O2 Li1 103.8(3) . . ?
Li2 O2 Li1 85.6(4) . . ?
C30 O3 Al3 125.7(3) . . ?
C30 O3 Li3 116.2(4) . . ?
Al3 O3 Li3 105.4(4) . . ?
C30 O3 Li4 111.6(4) . . ?
Al3 O3 Li4 104.6(3) . . ?
Li3 O3 Li4 85.5(4) . . ?
C40 O4 Al4 126.9(4) . . ?
C40 O4 Li4 114.5(4) . . ?
Al4 O4 Li4 106.1(3) . . ?
C40 O4 Li3 112.7(4) . . ?
Al4 O4 Li3 103.2(3) . . ?
Li4 O4 Li3 85.2(4) . . ?
C15 N1 C11 121.1(5) . . ?
C15 N1 Li1 129.5(5) . . ?
C11 N1 Li1 109.4(4) . . ?
C25 N2 C21 120.4(5) . . ?
C25 N2 Li2 130.5(5) . . ?
C21 N2 Li2 108.9(5) . . ?
C35 N3 C31 119.8(5) . . ?
C35 N3 Li1 131.4(5) . . ?
C31 N3 Li1 108.8(5) . . ?
C45 N4 C41 119.3(5) . . ?
C45 N4 Li2 131.6(5) . . ?
C41 N4 Li2 108.7(4) . . ?
C55 N5 C51 120.3(6) . . ?
C55 N5 Li3 130.3(6) . . ?
C51 N5 Li3 109.3(5) . . ?
C65 N6 C61 120.0(5) . . ?
C65 N6 Li4 130.4(5) . . ?
C61 N6 Li4 109.3(4) . . ?
C75 N7 C71 120.1(6) . . ?
C75 N7 Li3 130.9(5) . . ?
C71 N7 Li3 109.0(5) . . ?
C81 N8 C85 119.6(6) . . ?
C81 N8 Li4 109.5(5) . . ?
C85 N8 Li4 130.4(6) . . ?
C2 C1 Al1 120.9(5) . . ?
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 . . ?
C4 C3 Al2 120.9(6) . . ?
C4 C3 H3A 107.1 . . ?
Al2 C3 H3A 107.1 . . ?
C4 C3 H3B 107.1 . . ?
Al2 C3 H3B 107.1 . . ?
H3A C3 H3B 106.8 . . ?
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 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C8 C7 113.9(6) . . ?
C10 C8 H8A 108.8 . . ?
C7 C8 H8A 108.8 . . ?
C10 C8 H8B 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C10 C9 110.8(5) . . ?
O1 C10 C8 110.8(5) . . ?
C9 C10 C8 113.4(6) . . ?
O1 C10 H10 107.1 . . ?
C9 C10 H10 107.1 . . ?
C8 C10 H10 107.1 . . ?
N1 C11 C12 117.2(5) . . ?
N1 C11 Al1 119.9(4) . . ?
C12 C11 Al1 122.9(4) . . ?
C13 C12 C11 121.7(6) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 119.2(6) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C13 C14 C15 119.1(6) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
N1 C15 C14 121.6(6) . . ?
N1 C15 C16 117.8(6) . . ?
C14 C15 C16 120.6(6) . . ?
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 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C17 C18 C20 114.9(6) . . ?
C17 C18 H18A 108.5 . . ?
C20 C18 H18A 108.5 . . ?
C17 C18 H18B 108.5 . . ?
C20 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C20 C19 111.3(5) . . ?
O2 C20 C18 110.3(5) . . ?
C19 C20 C18 112.6(6) . . ?
O2 C20 H20 107.5 . . ?
C19 C20 H20 107.5 . . ?
C18 C20 H20 107.5 . . ?
N2 C21 C22 117.8(6) . . ?
N2 C21 Al1 119.7(4) . . ?
C22 C21 Al1 122.5(5) . . ?
C23 C22 C21 121.8(6) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C24 C23 C22 119.3(6) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 119.2(7) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
N2 C25 C24 121.5(6) . . ?
N2 C25 C26 117.7(6) . . ?
C24 C25 C26 120.8(6) . . ?
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 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 C27 116.8(7) . . ?
C30 C28 H28A 108.1 . . ?
C27 C28 H28A 108.1 . . ?
C30 C28 H28B 108.1 . . ?
C27 C28 H28B 108.1 . . ?
H28A C28 H28B 107.3 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O3 C30 C28 111.7(5) . . ?
O3 C30 C29 111.0(6) . . ?
C28 C30 C29 112.2(6) . . ?
O3 C30 H30 107.2 . . ?
C28 C30 H30 107.2 . . ?
C29 C30 H30 107.2 . . ?
N3 C31 C32 118.4(6) . . ?
N3 C31 Al2 120.1(4) . . ?
C32 C31 Al2 121.3(5) . . ?
C33 C32 C31 122.0(6) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C32 C33 C34 118.3(6) . . ?
C32 C33 H33 120.8 . . ?
C34 C33 H33 120.8 . . ?
C35 C34 C33 119.1(6) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
N3 C35 C34 122.3(6) . . ?
N3 C35 C36 118.4(6) . . ?
C34 C35 C36 119.2(6) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C40 C38 C37 113.7(6) . . ?
C40 C38 H38A 108.8 . . ?
C37 C38 H38A 108.8 . . ?
C40 C38 H38B 108.8 . . ?
C37 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O4 C40 C39 110.4(5) . . ?
O4 C40 C38 110.6(5) . . ?
C39 C40 C38 112.3(5) . . ?
O4 C40 H40 107.8 . . ?
C39 C40 H40 107.8 . . ?
C38 C40 H40 107.8 . . ?
N4 C41 C42 119.2(6) . . ?
N4 C41 Al2 120.2(4) . . ?
C42 C41 Al2 120.6(5) . . ?
C41 C42 C43 121.3(6) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C44 C43 C42 118.1(6) . . ?
C44 C43 H43 120.9 . . ?
C42 C43 H43 120.9 . . ?
C43 C44 C45 120.0(6) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
N4 C45 C44 122.0(6) . . ?
N4 C45 C46 118.2(6) . . ?
C44 C45 C46 119.8(6) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N5 C51 C52 119.0(6) . . ?
N5 C51 Al3 120.4(4) . . ?
C52 C51 Al3 120.5(6) . . ?
C53 C52 C51 120.2(8) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C54 C53 C52 119.3(7) . . ?
C54 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
C55 C54 C53 119.5(7) . . ?
C55 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
N5 C55 C54 121.6(8) . . ?
N5 C55 C56 117.7(6) . . ?
C54 C55 C56 120.7(7) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N6 C61 C62 118.3(5) . . ?
N6 C61 Al3 120.1(4) . . ?
C62 C61 Al3 121.5(5) . . ?
C63 C62 C61 120.9(6) . . ?
C63 C62 H62 119.5 . . ?
C61 C62 H62 119.5 . . ?
C64 C63 C62 119.6(7) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C63 C64 C65 118.5(6) . . ?
C63 C64 H64 120.7 . . ?
C65 C64 H64 120.7 . . ?
N6 C65 C64 122.7(6) . . ?
N6 C65 C66 117.4(6) . . ?
C64 C65 C66 119.9(6) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N7 C71 C72 118.7(6) . . ?
N7 C71 Al4 120.1(4) . . ?
C72 C71 Al4 121.2(5) . . ?
C73 C72 C71 121.0(8) . . ?
C73 C72 H72 119.5 . . ?
C71 C72 H72 119.5 . . ?
C74 C73 C72 119.8(7) . . ?
C74 C73 H73 120.1 . . ?
C72 C73 H73 120.1 . . ?
C73 C74 C75 118.9(7) . . ?
C73 C74 H74 120.5 . . ?
C75 C74 H74 120.5 . . ?
N7 C75 C74 121.5(7) . . ?
N7 C75 C76 118.2(6) . . ?
C74 C75 C76 120.2(7) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N8 C81 C82 119.0(6) . . ?
N8 C81 Al4 119.4(4) . . ?
C82 C81 Al4 121.6(5) . . ?
C83 C82 C81 122.0(7) . . ?
C83 C82 H82 119.0 . . ?
C81 C82 H82 119.0 . . ?
C82 C83 C84 118.4(7) . . ?
C82 C83 H83 120.8 . . ?
C84 C83 H83 120.8 . . ?
C83 C84 C85 119.7(6) . . ?
C83 C84 H84 120.1 . . ?
C85 C84 H84 120.1 . . ?
N8 C85 C84 121.3(7) . . ?
N8 C85 C86 117.9(7) . . ?
C84 C85 C86 120.9(7) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C92 C91 Al3 120.8(6) . . ?
C92 C91 H91A 107.1 . . ?
Al3 C91 H91A 107.1 . . ?
C92 C91 H91B 107.1 . . ?
Al3 C91 H91B 107.1 . . ?
H91A C91 H91B 106.8 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94A C93A Al4 119.1(9) . . ?
C94A C93A H93A 107.6 . . ?
Al4 C93A H93A 107.6 . . ?
C94A C93A H93B 107.6 . . ?
Al4 C93A H93B 107.6 . . ?
H93A C93A H93B 107.0 . . ?
C93A C94A H94A 109.5 . . ?
C93A C94A H94B 109.5 . . ?
H94A C94A H94B 109.5 . . ?
C93A C94A H94C 109.5 . . ?
H94A C94A H94C 109.5 . . ?
H94B C94A H94C 109.5 . . ?
C94B C93B Al4 136.0(15) . . ?
C94B C93B H93C 103.2 . . ?
Al4 C93B H93C 103.2 . . ?
C94B C93B H93D 103.2 . . ?
Al4 C93B H93D 103.2 . . ?
H93C C93B H93D 105.1 . . ?
C93B C94B H94D 109.5 . . ?
C93B C94B H94E 109.5 . . ?
H94D C94B H94E 109.5 . . ?
C93B C94B H94F 109.5 . . ?
H94D C94B H94F 109.5 . . ?
H94E C94B H94F 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
C1 Al1 O1 C10 -3.8(5) . . . . ?
C21 Al1 O1 C10 118.9(4) . . . . ?
C11 Al1 O1 C10 -127.3(4) . . . . ?
Li2 Al1 O1 C10 129.5(6) . . . . ?
Li1 Al1 O1 C10 -139.3(6) . . . . ?
C1 Al1 O1 Li1 135.5(4) . . . . ?
C21 Al1 O1 Li1 -101.8(4) . . . . ?
C11 Al1 O1 Li1 12.0(4) . . . . ?
Li2 Al1 O1 Li1 -91.2(5) . . . . ?
C1 Al1 O1 Li2 -133.3(4) . . . . ?
C21 Al1 O1 Li2 -10.6(4) . . . . ?
C11 Al1 O1 Li2 103.2(4) . . . . ?
Li1 Al1 O1 Li2 91.2(5) . . . . ?
C3 Al2 O2 C20 4.6(5) . . . . ?
C31 Al2 O2 C20 -116.4(4) . . . . ?
C41 Al2 O2 C20 128.7(4) . . . . ?
Li1 Al2 O2 C20 -130.6(5) . . . . ?
Li2 Al2 O2 C20 140.1(6) . . . . ?
C3 Al2 O2 Li2 -135.5(4) . . . . ?
C31 Al2 O2 Li2 103.4(4) . . . . ?
C41 Al2 O2 Li2 -11.4(4) . . . . ?
Li1 Al2 O2 Li2 89.2(4) . . . . ?
C3 Al2 O2 Li1 135.3(4) . . . . ?
C31 Al2 O2 Li1 14.2(3) . . . . ?
C41 Al2 O2 Li1 -100.6(3) . . . . ?
Li2 Al2 O2 Li1 -89.2(4) . . . . ?
C61 Al3 O3 C30 -119.0(4) . . . . ?
C91 Al3 O3 C30 -1.5(5) . . . . ?
C51 Al3 O3 C30 124.7(4) . . . . ?
Li3 Al3 O3 C30 139.6(6) . . . . ?
Li4 Al3 O3 C30 -131.0(6) . . . . ?
C61 Al3 O3 Li3 101.4(4) . . . . ?
C91 Al3 O3 Li3 -141.2(4) . . . . ?
C51 Al3 O3 Li3 -14.9(4) . . . . ?
Li4 Al3 O3 Li3 89.3(4) . . . . ?
C61 Al3 O3 Li4 12.1(4) . . . . ?
C91 Al3 O3 Li4 129.5(4) . . . . ?
C51 Al3 O3 Li4 -104.2(4) . . . . ?
Li3 Al3 O3 Li4 -89.3(4) . . . . ?
C93B Al4 O4 C40 -4.7(7) . . . . ?
C93A Al4 O4 C40 -4.7(7) . . . . ?
C71 Al4 O4 C40 118.3(4) . . . . ?
C81 Al4 O4 C40 -129.7(4) . . . . ?
Li3 Al4 O4 C40 132.1(6) . . . . ?
Li4 Al4 O4 C40 -139.2(6) . . . . ?
C93B Al4 O4 Li4 134.5(5) . . . . ?
C93A Al4 O4 Li4 134.5(5) . . . . ?
C71 Al4 O4 Li4 -102.5(4) . . . . ?
C81 Al4 O4 Li4 9.4(4) . . . . ?
Li3 Al4 O4 Li4 -88.7(4) . . . . ?
C93B Al4 O4 Li3 -136.8(6) . . . . ?
C93A Al4 O4 Li3 -136.8(6) . . . . ?
C71 Al4 O4 Li3 -13.8(4) . . . . ?
C81 Al4 O4 Li3 98.2(4) . . . . ?
Li4 Al4 O4 Li3 88.7(4) . . . . ?
Al1 O1 C10 C9 72.9(6) . . . . ?
Li1 O1 C10 C9 -63.8(6) . . . . ?
Li2 O1 C10 C9 -159.4(5) . . . . ?
Al1 O1 C10 C8 -54.0(6) . . . . ?
Li1 O1 C10 C8 169.3(5) . . . . ?
Li2 O1 C10 C8 73.7(6) . . . . ?
C7 C8 C10 O1 -159.9(7) . . . . ?
C7 C8 C10 C9 74.7(9) . . . . ?
C15 N1 C11 C12 -1.7(9) . . . . ?
Li1 N1 C11 C12 175.4(5) . . . . ?
C15 N1 C11 Al1 177.2(5) . . . . ?
Li1 N1 C11 Al1 -5.7(6) . . . . ?
N1 C11 C12 C13 0.3(10) . . . . ?
Al1 C11 C12 C13 -178.5(5) . . . . ?
C11 C12 C13 C14 0.6(11) . . . . ?
C12 C13 C14 C15 -0.2(11) . . . . ?
C11 N1 C15 C14 2.1(10) . . . . ?
Li1 N1 C15 C14 -174.3(6) . . . . ?
C11 N1 C15 C16 -176.7(6) . . . . ?
Li1 N1 C15 C16 6.8(10) . . . . ?
C13 C14 C15 N1 -1.1(11) . . . . ?
C13 C14 C15 C16 177.7(7) . . . . ?
Al2 O2 C20 C19 57.6(7) . . . . ?
Li2 O2 C20 C19 -165.7(6) . . . . ?
Li1 O2 C20 C19 -70.0(6) . . . . ?
Al2 O2 C20 C18 -68.1(6) . . . . ?
Li2 O2 C20 C18 68.6(6) . . . . ?
Li1 O2 C20 C18 164.3(5) . . . . ?
C17 C18 C20 O2 -178.7(7) . . . . ?
C17 C18 C20 C19 56.3(10) . . . . ?
C25 N2 C21 C22 2.9(9) . . . . ?
Li2 N2 C21 C22 -172.8(6) . . . . ?
C25 N2 C21 Al1 -175.7(5) . . . . ?
Li2 N2 C21 Al1 8.6(6) . . . . ?
N2 C21 C22 C23 -1.6(11) . . . . ?
Al1 C21 C22 C23 177.0(6) . . . . ?
C21 C22 C23 C24 -0.3(12) . . . . ?
C22 C23 C24 C25 0.8(13) . . . . ?
C21 N2 C25 C24 -2.5(10) . . . . ?
Li2 N2 C25 C24 172.2(7) . . . . ?
C21 N2 C25 C26 178.3(7) . . . . ?
Li2 N2 C25 C26 -7.0(11) . . . . ?
C23 C24 C25 N2 0.6(12) . . . . ?
C23 C24 C25 C26 179.7(8) . . . . ?
Al3 O3 C30 C28 -67.9(7) . . . . ?
Li3 O3 C30 C28 68.0(7) . . . . ?
Li4 O3 C30 C28 163.8(6) . . . . ?
Al3 O3 C30 C29 58.1(7) . . . . ?
Li3 O3 C30 C29 -166.0(6) . . . . ?
Li4 O3 C30 C29 -70.2(7) . . . . ?
C27 C28 C30 O3 177.1(8) . . . . ?
C27 C28 C30 C29 51.8(12) . . . . ?
C35 N3 C31 C32 -0.3(8) . . . . ?
Li1 N3 C31 C32 178.4(5) . . . . ?
C35 N3 C31 Al2 175.7(4) . . . . ?
Li1 N3 C31 Al2 -5.7(6) . . . . ?
N3 C31 C32 C33 1.5(9) . . . . ?
Al2 C31 C32 C33 -174.4(5) . . . . ?
C31 C32 C33 C34 -2.1(11) . . . . ?
C32 C33 C34 C35 1.5(11) . . . . ?
C31 N3 C35 C34 -0.3(9) . . . . ?
Li1 N3 C35 C34 -178.6(6) . . . . ?
C31 N3 C35 C36 179.3(6) . . . . ?
Li1 N3 C35 C36 1.0(10) . . . . ?
C33 C34 C35 N3 -0.4(10) . . . . ?
C33 C34 C35 C36 -180.0(7) . . . . ?
Al4 O4 C40 C39 67.5(6) . . . . ?
Li4 O4 C40 C39 -68.9(6) . . . . ?
Li3 O4 C40 C39 -164.0(5) . . . . ?
Al4 O4 C40 C38 -57.4(6) . . . . ?
Li4 O4 C40 C38 166.2(5) . . . . ?
Li3 O4 C40 C38 71.1(6) . . . . ?
C37 C38 C40 O4 -167.2(6) . . . . ?
C37 C38 C40 C39 69.0(8) . . . . ?
C45 N4 C41 C42 0.7(9) . . . . ?
Li2 N4 C41 C42 -173.5(6) . . . . ?
C45 N4 C41 Al2 -178.1(5) . . . . ?
Li2 N4 C41 Al2 7.8(6) . . . . ?
N4 C41 C42 C43 0.5(11) . . . . ?
Al2 C41 C42 C43 179.2(6) . . . . ?
C41 C42 C43 C44 -0.8(12) . . . . ?
C42 C43 C44 C45 -0.1(12) . . . . ?
C41 N4 C45 C44 -1.5(10) . . . . ?
Li2 N4 C45 C44 171.1(7) . . . . ?
C41 N4 C45 C46 178.2(7) . . . . ?
Li2 N4 C45 C46 -9.2(11) . . . . ?
C43 C44 C45 N4 1.2(12) . . . . ?
C43 C44 C45 C46 -178.5(8) . . . . ?
C55 N5 C51 C52 0.1(8) . . . . ?
Li3 N5 C51 C52 -179.2(5) . . . . ?
C55 N5 C51 Al3 -177.6(4) . . . . ?
Li3 N5 C51 Al3 3.0(6) . . . . ?
N5 C51 C52 C53 1.8(9) . . . . ?
Al3 C51 C52 C53 179.5(5) . . . . ?
C51 C52 C53 C54 -2.0(10) . . . . ?
C52 C53 C54 C55 0.4(11) . . . . ?
C51 N5 C55 C54 -1.7(9) . . . . ?
Li3 N5 C55 C54 177.5(6) . . . . ?
C51 N5 C55 C56 177.3(6) . . . . ?
Li3 N5 C55 C56 -3.6(9) . . . . ?
C53 C54 C55 N5 1.5(10) . . . . ?
C53 C54 C55 C56 -177.5(7) . . . . ?
C65 N6 C61 C62 -0.9(8) . . . . ?
Li4 N6 C61 C62 173.9(5) . . . . ?
C65 N6 C61 Al3 175.3(4) . . . . ?
Li4 N6 C61 Al3 -10.0(6) . . . . ?
N6 C61 C62 C63 0.0(9) . . . . ?
Al3 C61 C62 C63 -176.0(5) . . . . ?
C61 C62 C63 C64 0.8(11) . . . . ?
C62 C63 C64 C65 -0.7(11) . . . . ?
C61 N6 C65 C64 1.0(9) . . . . ?
Li4 N6 C65 C64 -172.5(6) . . . . ?
C61 N6 C65 C66 -178.6(6) . . . . ?
Li4 N6 C65 C66 8.0(9) . . . . ?
C63 C64 C65 N6 -0.2(10) . . . . ?
C63 C64 C65 C66 179.4(7) . . . . ?
C75 N7 C71 C72 1.0(8) . . . . ?
Li3 N7 C71 C72 -179.1(5) . . . . ?
C75 N7 C71 Al4 -178.3(4) . . . . ?
Li3 N7 C71 Al4 1.6(6) . . . . ?
N7 C71 C72 C73 -0.5(9) . . . . ?
Al4 C71 C72 C73 178.9(5) . . . . ?
C71 C72 C73 C74 -0.6(11) . . . . ?
C72 C73 C74 C75 1.1(11) . . . . ?
C71 N7 C75 C74 -0.5(8) . . . . ?
Li3 N7 C75 C74 179.6(6) . . . . ?
C71 N7 C75 C76 -179.9(6) . . . . ?
Li3 N7 C75 C76 0.1(9) . . . . ?
C73 C74 C75 N7 -0.6(10) . . . . ?
C73 C74 C75 C76 178.9(7) . . . . ?
C85 N8 C81 C82 -2.4(8) . . . . ?
Li4 N8 C81 C82 170.3(5) . . . . ?
C85 N8 C81 Al4 177.0(4) . . . . ?
Li4 N8 C81 Al4 -10.3(6) . . . . ?
N8 C81 C82 C83 0.9(9) . . . . ?
Al4 C81 C82 C83 -178.4(5) . . . . ?
C81 C82 C83 C84 0.5(11) . . . . ?
C82 C83 C84 C85 -0.4(11) . . . . ?
C81 N8 C85 C84 2.5(9) . . . . ?
Li4 N8 C85 C84 -168.4(6) . . . . ?
C81 N8 C85 C86 -177.7(6) . . . . ?
Li4 N8 C85 C86 11.3(10) . . . . ?
C83 C84 C85 N8 -1.1(10) . . . . ?
C83 C84 C85 C86 179.2(7) . . . . ?

####################################################################### 
# 
# 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_3SS
_database_code_depnum_ccdc_archive 'CCDC 1503081'
_audit_update_record             
;
2016-09-07 deposited with the CCDC.
2016-12-07 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2014/7

_vrf_PLAT201_3SS                 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report
RESPONSE: Atoms C94 and C94A are two components of the terminal methyl group
in a disordered ethyl chain. The other ethyl chains show similar disorder,
but to a lesser degree - those were modelled as one C atom with a prolate 
ellipsoid. For C94, the ellipsoid was considered to be excessively
distorted, so the alternative of two isotropic atoms was preferred.
;

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Raul Garcia-Rodriguez'
_cambridge_user_crsid            rg587
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             RG189
_cambridge_data_id               DW_B1_0051
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H52 Al2 Li2 N4 O2'
_chemical_formula_sum            'C36 H52 Al2 Li2 N4 O2'
_chemical_formula_weight         640.65
_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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   9.9938(3)
_cell_length_b                   10.2452(3)
_cell_length_c                   19.3556(6)
_cell_angle_alpha                75.1082(13)
_cell_angle_beta                 77.7169(13)
_cell_angle_gamma                84.5937(13)
_cell_volume                     1869.74(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9810
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      66.70

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.965
_shelx_estimated_absorpt_T_min   0.823
_shelx_estimated_absorpt_T_max   0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6674
_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            55196
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.409
_diffrn_reflns_theta_max         66.647
_diffrn_reflns_theta_full        66.647
_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 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             12837
_reflns_number_gt                11917
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.946
_reflns_Friedel_fraction_max     0.944
_reflns_Friedel_fraction_full    0.944

_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.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_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)+(0.0727P)²+0.6339P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_abs_structure_details 
;
Flack x determined using 5433 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_number_reflns         12837
_refine_ls_number_parameters     851
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.1191
_refine_ls_wR_factor_gt          0.1151
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.313
_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 0.28424(10) 0.40446(9) 0.69115(5) 0.0285(2) Uani 1 1 d . . . . .
Al2 Al 0.72149(9) 0.14047(9) 0.80174(5) 0.0280(2) Uani 1 1 d . . . . .
Al3 Al 0.60968(11) 0.54101(11) 0.19440(6) 0.0373(3) Uani 1 1 d . . . . .
Al4 Al 0.33797(12) 0.96568(11) 0.29434(6) 0.0392(3) Uani 1 1 d . . . . .
Li1 Li 0.5619(6) 0.3979(6) 0.7368(3) 0.0314(13) Uani 1 1 d . . . . .
Li2 Li 0.4430(6) 0.1507(6) 0.7559(3) 0.0322(13) Uani 1 1 d . . . . .
Li3 Li 0.5988(7) 0.8114(7) 0.2361(4) 0.0381(14) Uani 1 1 d . . . . .
Li4 Li 0.3491(6) 0.6894(6) 0.2579(4) 0.0368(14) Uani 1 1 d . . . . .
O1 O 0.3628(2) 0.3360(2) 0.76966(13) 0.0298(5) Uani 1 1 d . . . . .
O2 O 0.6428(2) 0.2127(2) 0.72345(13) 0.0289(5) Uani 1 1 d . . . . .
O3 O 0.5462(3) 0.6160(3) 0.27088(13) 0.0357(6) Uani 1 1 d . . . . .
O4 O 0.4025(3) 0.8850(3) 0.22060(13) 0.0360(6) Uani 1 1 d . . . . .
N1 N 0.5405(3) 0.5480(3) 0.64585(17) 0.0315(7) Uani 1 1 d . . . . .
N2 N 0.3448(3) 0.1241(3) 0.67745(18) 0.0338(7) Uani 1 1 d . . . . .
N3 N 0.6639(3) 0.4221(3) 0.81480(17) 0.0322(7) Uani 1 1 d . . . . .
N4 N 0.4604(3) 0.0004(3) 0.84783(16) 0.0317(7) Uani 1 1 d . . . . .
N5 N 0.7441(3) 0.8027(4) 0.14256(18) 0.0400(8) Uani 1 1 d . . . . .
N6 N 0.3196(3) 0.5883(3) 0.18451(18) 0.0371(7) Uani 1 1 d . . . . .
N7 N 0.6270(4) 0.9189(3) 0.30841(18) 0.0410(8) Uani 1 1 d . . . . .
N8 N 0.2107(3) 0.7021(4) 0.35241(18) 0.0423(8) Uani 1 1 d . . . . .
C1 C 0.0960(4) 0.4853(4) 0.7002(3) 0.0433(10) Uani 1 1 d D . . . .
H1A H 0.0640 0.4860 0.6551 0.052 Uiso 1 1 calc R U . . .
H1B H 0.0375 0.4232 0.7408 0.052 Uiso 1 1 calc R U . . .
C2 C 0.0674(6) 0.6262(6) 0.7131(4) 0.0758(18) Uani 1 1 d D . . . .
H2A H 0.0767 0.6240 0.7628 0.114 Uiso 1 1 calc R U . . .
H2B H -0.0259 0.6575 0.7067 0.114 Uiso 1 1 calc R U . . .
H2C H 0.1332 0.6880 0.6781 0.114 Uiso 1 1 calc R U . . .
C3 C 0.9101(4) 0.0569(4) 0.7943(3) 0.0456(10) Uani 1 1 d D . . . .
H3A H 0.9705 0.1210 0.7559 0.055 Uiso 1 1 calc R U . . .
H3B H 0.9386 0.0519 0.8408 0.055 Uiso 1 1 calc R U . . .
C4 C 0.9422(6) -0.0815(6) 0.7781(4) 0.081(2) Uani 1 1 d D . . . .
H4A H 0.8740 -0.1448 0.8097 0.121 Uiso 1 1 calc R U . . .
H4B H 1.0337 -0.1143 0.7872 0.121 Uiso 1 1 calc R U . . .
H4C H 0.9395 -0.0747 0.7270 0.121 Uiso 1 1 calc R U . . .
C7 C 0.1401(6) 0.2427(8) 0.9573(3) 0.103(3) Uani 1 1 d D . . . .
H7A H 0.2130 0.1900 0.9803 0.155 Uiso 1 1 calc R U . . .
H7B H 0.0554 0.1930 0.9743 0.155 Uiso 1 1 calc R U . . .
H7C H 0.1248 0.3299 0.9703 0.155 Uiso 1 1 calc R U . . .
C8 C 0.1821(5) 0.2661(6) 0.8751(3) 0.0644(14) Uani 1 1 d D . . . .
H8A H 0.1944 0.1776 0.8623 0.077 Uiso 1 1 calc R U . . .
H8B H 0.1073 0.3180 0.8524 0.077 Uiso 1 1 calc R U . . .
C9 C 0.2946(6) 0.4842(5) 0.8516(3) 0.0631(14) Uani 1 1 d D . . . .
H9A H 0.3823 0.5284 0.8327 0.095 Uiso 1 1 calc R U . . .
H9B H 0.2640 0.4844 0.9032 0.095 Uiso 1 1 calc R U . . .
H9C H 0.2261 0.5333 0.8240 0.095 Uiso 1 1 calc R U . . .
C10 C 0.3120(4) 0.3410(4) 0.8440(2) 0.0418(9) Uani 1 1 d D . . . .
H10 H 0.3824 0.2940 0.8727 0.050 Uiso 1 1 calc R U . . .
C11 C 0.4190(4) 0.5397(4) 0.6267(2) 0.0325(8) Uani 1 1 d . . . . .
C12 C 0.3928(5) 0.6272(4) 0.5616(2) 0.0474(10) Uani 1 1 d . . . . .
H12 H 0.3085 0.6233 0.5470 0.057 Uiso 1 1 calc R U . . .
C13 C 0.4882(7) 0.7190(5) 0.5184(2) 0.0600(14) Uani 1 1 d . . . . .
H13 H 0.4700 0.7772 0.4743 0.072 Uiso 1 1 calc R U . . .
C14 C 0.6077(6) 0.7249(5) 0.5397(2) 0.0517(12) Uani 1 1 d . . . . .
H14 H 0.6739 0.7877 0.5109 0.062 Uiso 1 1 calc R U . . .
C15 C 0.6320(4) 0.6390(4) 0.6037(2) 0.0416(9) Uani 1 1 d . . . . .
C16 C 0.7624(5) 0.6463(5) 0.6300(3) 0.0616(14) Uani 1 1 d . . . . .
H16A H 0.7639 0.5767 0.6753 0.092 Uiso 1 1 calc R U . . .
H16B H 0.7661 0.7357 0.6390 0.092 Uiso 1 1 calc R U . . .
H16C H 0.8417 0.6314 0.5928 0.092 Uiso 1 1 calc R U . . .
C17 C 0.7912(10) 0.0655(7) 0.5610(3) 0.108(3) Uani 1 1 d D . . . .
H17A H 0.7357 0.1189 0.5267 0.162 Uiso 1 1 calc R U . . .
H17B H 0.7978 -0.0290 0.5580 0.162 Uiso 1 1 calc R U . . .
H17C H 0.8832 0.1011 0.5486 0.162 Uiso 1 1 calc R U . . .
C18 C 0.7243(6) 0.0741(4) 0.6379(2) 0.0528(11) Uani 1 1 d D . . . .
H18A H 0.6339 0.0328 0.6508 0.063 Uiso 1 1 calc R U . . .
H18B H 0.7815 0.0199 0.6719 0.063 Uiso 1 1 calc R U . . .
C19 C 0.8343(6) 0.2903(6) 0.6256(3) 0.0693(16) Uani 1 1 d D . . . .
H19A H 0.8146 0.3830 0.6312 0.104 Uiso 1 1 calc R U . . .
H19B H 0.8730 0.2924 0.5743 0.104 Uiso 1 1 calc R U . . .
H19C H 0.9003 0.2449 0.6558 0.104 Uiso 1 1 calc R U . . .
C20 C 0.7043(4) 0.2148(4) 0.6491(2) 0.0368(8) Uani 1 1 d D . . . .
H20 H 0.6386 0.2650 0.6181 0.044 Uiso 1 1 calc R U . . .
C21 C 0.2906(4) 0.2466(4) 0.6456(2) 0.0339(8) Uani 1 1 d . . . . .
C22 C 0.2358(5) 0.2585(4) 0.5839(2) 0.0502(11) Uani 1 1 d . . . . .
H22 H 0.1985 0.3435 0.5613 0.060 Uiso 1 1 calc R U . . .
C23 C 0.2346(6) 0.1490(5) 0.5549(3) 0.0636(14) Uani 1 1 d . . . . .
H23 H 0.1987 0.1590 0.5121 0.076 Uiso 1 1 calc R U . . .
C24 C 0.2854(5) 0.0263(5) 0.5884(3) 0.0541(12) Uani 1 1 d . . . . .
H24 H 0.2831 -0.0509 0.5701 0.065 Uiso 1 1 calc R U . . .
C25 C 0.3408(4) 0.0164(4) 0.6500(2) 0.0403(9) Uani 1 1 d . . . . .
C26 C 0.3990(6) -0.1177(4) 0.6886(3) 0.0566(12) Uani 1 1 d . . . . .
H26A H 0.4325 -0.1063 0.7307 0.085 Uiso 1 1 calc R U . . .
H26B H 0.4748 -0.1496 0.6549 0.085 Uiso 1 1 calc R U . . .
H26C H 0.3272 -0.1839 0.7053 0.085 Uiso 1 1 calc R U . . .
C27 C 0.7021(7) 0.4612(7) 0.4381(3) 0.0856(19) Uani 1 1 d D . . . .
H27A H 0.6333 0.4978 0.4733 0.128 Uiso 1 1 calc R U . . .
H27B H 0.7940 0.4725 0.4455 0.128 Uiso 1 1 calc R U . . .
H27C H 0.6880 0.3649 0.4452 0.128 Uiso 1 1 calc R U . . .
C28 C 0.6883(6) 0.5360(8) 0.3614(3) 0.084(2) Uani 1 1 d D . . . .
H28A H 0.7246 0.6271 0.3511 0.101 Uiso 1 1 calc R U . . .
H28B H 0.7467 0.4877 0.3269 0.101 Uiso 1 1 calc R U . . .
C29 C 0.4767(7) 0.4205(6) 0.3688(4) 0.087(2) Uani 1 1 d D . . . .
H29A H 0.3989 0.4294 0.3443 0.130 Uiso 1 1 calc R U . . .
H29B H 0.4438 0.3971 0.4217 0.130 Uiso 1 1 calc R U . . .
H29C H 0.5413 0.3492 0.3550 0.130 Uiso 1 1 calc R U . . .
C30 C 0.5474(4) 0.5517(4) 0.3466(2) 0.0416(9) Uani 1 1 d D . . . .
H30 H 0.4934 0.6125 0.3763 0.050 Uiso 1 1 calc R U . . .
C31 C 0.7216(4) 0.2996(3) 0.84537(19) 0.0293(7) Uani 1 1 d . . . . .
C32 C 0.7889(4) 0.2910(4) 0.9027(2) 0.0391(9) Uani 1 1 d . . . . .
H32 H 0.8301 0.2071 0.9240 0.047 Uiso 1 1 calc R U . . .
C33 C 0.7964(5) 0.4029(5) 0.9289(2) 0.0475(10) Uani 1 1 d . . . . .
H33 H 0.8417 0.3961 0.9682 0.057 Uiso 1 1 calc R U . . .
C34 C 0.7374(5) 0.5244(4) 0.8972(3) 0.0467(10) Uani 1 1 d . . . . .
H34 H 0.7412 0.6026 0.9144 0.056 Uiso 1 1 calc R U . . .
C35 C 0.6730(4) 0.5308(4) 0.8405(2) 0.0405(9) Uani 1 1 d . . . . .
C36 C 0.6113(6) 0.6635(4) 0.8037(3) 0.0608(14) Uani 1 1 d . . . . .
H36A H 0.5406 0.6967 0.8395 0.091 Uiso 1 1 calc R U . . .
H36B H 0.5700 0.6507 0.7645 0.091 Uiso 1 1 calc R U . . .
H36C H 0.6830 0.7295 0.7834 0.091 Uiso 1 1 calc R U . . .
C37 C 0.5163(7) 1.1408(5) 0.0424(3) 0.0753(17) Uani 1 1 d D . . . .
H37A H 0.5912 1.0823 0.0239 0.113 Uiso 1 1 calc R U . . .
H37B H 0.5487 1.2322 0.0334 0.113 Uiso 1 1 calc R U . . .
H37C H 0.4399 1.1442 0.0175 0.113 Uiso 1 1 calc R U . . .
C38 C 0.4683(5) 1.0850(4) 0.1236(2) 0.0512(11) Uani 1 1 d D . . . .
H38A H 0.5468 1.0801 0.1480 0.061 Uiso 1 1 calc R U . . .
H38B H 0.3980 1.1489 0.1423 0.061 Uiso 1 1 calc R U . . .
C39 C 0.2702(5) 0.9511(5) 0.1244(3) 0.0568(12) Uani 1 1 d D . . . .
H39A H 0.2394 0.8589 0.1347 0.085 Uiso 1 1 calc R U . . .
H39B H 0.2768 0.9941 0.0724 0.085 Uiso 1 1 calc R U . . .
H39C H 0.2044 1.0033 0.1532 0.085 Uiso 1 1 calc R U . . .
C40 C 0.4089(4) 0.9468(4) 0.1441(2) 0.0397(9) Uani 1 1 d D . . . .
H40 H 0.4723 0.8889 0.1159 0.048 Uiso 1 1 calc R U . . .
C41 C 0.5860(4) 0.0038(3) 0.8650(2) 0.0313(8) Uani 1 1 d . . . . .
C42 C 0.6179(5) -0.0911(4) 0.9266(2) 0.0440(10) Uani 1 1 d . . . . .
H42 H 0.7057 -0.0919 0.9382 0.053 Uiso 1 1 calc R U . . .
C43 C 0.5244(6) -0.1831(4) 0.9704(2) 0.0514(12) Uani 1 1 d . . . . .
H43 H 0.5461 -0.2452 1.0126 0.062 Uiso 1 1 calc R U . . .
C44 C 0.3998(5) -0.1830(4) 0.9517(2) 0.0502(11) Uani 1 1 d . . . . .
H44 H 0.3338 -0.2456 0.9810 0.060 Uiso 1 1 calc R U . . .
C45 C 0.3703(4) -0.0911(4) 0.8899(2) 0.0402(9) Uani 1 1 d . . . . .
C46 C 0.2367(5) -0.0948(5) 0.8673(3) 0.0604(13) Uani 1 1 d . . . . .
H46A H 0.2379 -0.0333 0.8192 0.091 Uiso 1 1 calc R U . . .
H46B H 0.1618 -0.0666 0.9029 0.091 Uiso 1 1 calc R U . . .
H46C H 0.2229 -0.1870 0.8651 0.091 Uiso 1 1 calc R U . . .
C51 C 0.7362(4) 0.6821(4) 0.1264(2) 0.0378(9) Uani 1 1 d . . . . .
C52 C 0.8205(5) 0.6572(6) 0.0629(2) 0.0517(11) Uani 1 1 d . . . . .
H52 H 0.8160 0.5737 0.0508 0.062 Uiso 1 1 calc R U . . .
C53 C 0.9100(5) 0.7519(6) 0.0176(3) 0.0621(14) Uani 1 1 d . . . . .
H53 H 0.9658 0.7350 -0.0258 0.074 Uiso 1 1 calc R U . . .
C54 C 0.9167(5) 0.8714(6) 0.0364(3) 0.0604(13) Uani 1 1 d . . . . .
H54 H 0.9791 0.9372 0.0066 0.073 Uiso 1 1 calc R U . . .
C55 C 0.8326(4) 0.8954(5) 0.0988(2) 0.0469(10) Uani 1 1 d . . . . .
C56 C 0.8399(6) 1.0250(6) 0.1193(3) 0.0664(14) Uani 1 1 d . . . . .
H56A H 0.7823 1.0214 0.1674 0.100 Uiso 1 1 calc R U . . .
H56B H 0.8073 1.1001 0.0832 0.100 Uiso 1 1 calc R U . . .
H56C H 0.9350 1.0384 0.1206 0.100 Uiso 1 1 calc R U . . .
C61 C 0.4430(4) 0.5362(4) 0.1535(2) 0.0359(8) Uani 1 1 d . . . . .
C62 C 0.4455(5) 0.4755(4) 0.0959(2) 0.0477(10) Uani 1 1 d . . . . .
H62 H 0.5303 0.4415 0.0729 0.057 Uiso 1 1 calc R U . . .
C63 C 0.3286(6) 0.4643(5) 0.0722(3) 0.0569(12) Uani 1 1 d . . . . .
H63 H 0.3321 0.4222 0.0335 0.068 Uiso 1 1 calc R U . . .
C64 C 0.2063(5) 0.5147(5) 0.1050(3) 0.0545(11) Uani 1 1 d . . . . .
H64 H 0.1237 0.5065 0.0899 0.065 Uiso 1 1 calc R U . . .
C65 C 0.2052(4) 0.5774(4) 0.1605(2) 0.0442(9) Uani 1 1 d . . . . .
C66 C 0.0721(5) 0.6341(6) 0.1974(3) 0.0643(13) Uani 1 1 d . . . . .
H66A H 0.0100 0.5605 0.2222 0.096 Uiso 1 1 calc R U . . .
H66B H 0.0296 0.6995 0.1608 0.096 Uiso 1 1 calc R U . . .
H66C H 0.0903 0.6793 0.2332 0.096 Uiso 1 1 calc R U . . .
C71 C 0.5060(4) 0.9826(4) 0.3319(2) 0.0382(9) Uani 1 1 d . . . . .
C72 C 0.5032(6) 1.0588(4) 0.3824(2) 0.0524(11) Uani 1 1 d . . . . .
H72 H 0.4197 1.1029 0.3997 0.063 Uiso 1 1 calc R U . . .
C73 C 0.6181(7) 1.0713(5) 0.4075(3) 0.0652(14) Uani 1 1 d . . . . .
H73 H 0.6145 1.1235 0.4419 0.078 Uiso 1 1 calc R U . . .
C74 C 0.7383(6) 1.0079(5) 0.3824(3) 0.0575(13) Uani 1 1 d . . . . .
H74 H 0.8193 1.0158 0.3990 0.069 Uiso 1 1 calc R U . . .
C75 C 0.7405(5) 0.9320(5) 0.3324(2) 0.0477(10) Uani 1 1 d . . . . .
C76 C 0.8708(6) 0.8597(7) 0.3039(4) 0.0756(16) Uani 1 1 d . . . . .
H76A H 0.8564 0.8209 0.2649 0.113 Uiso 1 1 calc R U . . .
H76B H 0.8964 0.7873 0.3436 0.113 Uiso 1 1 calc R U . . .
H76C H 0.9443 0.9240 0.2848 0.113 Uiso 1 1 calc R U . . .
C81 C 0.2240(4) 0.8222(5) 0.3681(2) 0.0397(9) Uani 1 1 d . . . . .
C82 C 0.1557(5) 0.8432(6) 0.4356(3) 0.0580(13) Uani 1 1 d . . . . .
H82 H 0.1658 0.9258 0.4473 0.070 Uiso 1 1 calc R U . . .
C83 C 0.0744(6) 0.7474(7) 0.4851(3) 0.0737(17) Uani 1 1 d . . . . .
H83 H 0.0290 0.7627 0.5309 0.088 Uiso 1 1 calc R U . . .
C84 C 0.0599(5) 0.6299(6) 0.4675(3) 0.0606(13) Uani 1 1 d . . . . .
H84 H 0.0027 0.5630 0.5008 0.073 Uiso 1 1 calc R U . . .
C85 C 0.1282(4) 0.6074(5) 0.4012(3) 0.0514(11) Uani 1 1 d . . . . .
C86 C 0.1118(7) 0.4794(6) 0.3799(4) 0.0810(19) Uani 1 1 d . . . . .
H86A H 0.1803 0.4737 0.3362 0.122 Uiso 1 1 calc R U . . .
H86B H 0.0197 0.4798 0.3699 0.122 Uiso 1 1 calc R U . . .
H86C H 0.1249 0.4014 0.4199 0.122 Uiso 1 1 calc R U . . .
C91 C 0.6984(6) 0.3563(6) 0.2037(3) 0.0753(17) Uani 1 1 d D . . . .
H91A H 0.6386 0.2958 0.2444 0.090 Uiso 1 1 calc R U . . .
H91B H 0.6929 0.3291 0.1589 0.090 Uiso 1 1 calc R U . . .
C92 C 0.8350(7) 0.3226(7) 0.2150(5) 0.105(3) Uani 1 1 d D . . . .
H92A H 0.8985 0.3814 0.1765 0.157 Uiso 1 1 calc R U . . .
H92B H 0.8583 0.2281 0.2136 0.157 Uiso 1 1 calc R U . . .
H92C H 0.8423 0.3351 0.2625 0.157 Uiso 1 1 calc R U . . .
C93A C 0.2338(8) 1.1422(7) 0.2787(3) 0.103(3) Uani 0.559(14) 1 d D . P A 1
H93A H 0.3006 1.2141 0.2666 0.124 Uiso 0.559(14) 1 calc R U P A 1
H93B H 0.1932 1.1520 0.2352 0.124 Uiso 0.559(14) 1 calc R U P A 1
C94A C 0.1215(10) 1.1701(11) 0.3387(5) 0.073(3) Uiso 0.559(14) 1 d D . P A 1
H94A H 0.0566 1.0973 0.3540 0.110 Uiso 0.559(14) 1 calc R U P A 1
H94B H 0.0736 1.2563 0.3211 0.110 Uiso 0.559(14) 1 calc R U P A 1
H94C H 0.1609 1.1749 0.3802 0.110 Uiso 0.559(14) 1 calc R U P A 1
C93B C 0.2338(8) 1.1422(7) 0.2787(3) 0.103(3) Uani 0.441(14) 1 d D . P A 2
H93C H 0.2323 1.1717 0.3238 0.124 Uiso 0.441(14) 1 calc R U P A 2
H93D H 0.2976 1.2025 0.2401 0.124 Uiso 0.441(14) 1 calc R U P A 2
C94B C 0.1074(13) 1.1862(15) 0.2623(8) 0.081(5) Uiso 0.441(14) 1 d D . P A 2
H94D H 0.1121 1.1988 0.2099 0.121 Uiso 0.441(14) 1 calc R U P A 2
H94E H 0.0802 1.2723 0.2757 0.121 Uiso 0.441(14) 1 calc R U P A 2
H94F H 0.0398 1.1188 0.2896 0.121 Uiso 0.441(14) 1 calc R U P A 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
Al1 O1 1.809(3) . ?
Al1 C1 1.974(4) . ?
Al1 C11 2.009(4) . ?
Al1 C21 2.021(4) . ?
Al1 Li2 3.040(6) . ?
Al1 Li1 3.076(6) . ?
Al2 O2 1.812(2) . ?
Al2 C3 1.987(4) . ?
Al2 C41 2.016(4) . ?
Al2 C31 2.019(4) . ?
Al2 Li1 3.071(6) . ?
Al2 Li2 3.081(6) . ?
Al3 O3 1.810(3) . ?
Al3 C91 1.994(5) . ?
Al3 C61 2.000(4) . ?
Al3 C51 2.020(4) . ?
Al3 Li3 3.064(7) . ?
Al3 Li4 3.075(6) . ?
Al4 O4 1.803(3) . ?
Al4 C93B 1.986(5) . ?
Al4 C93A 1.986(5) . ?
Al4 C71 2.005(5) . ?
Al4 C81 2.010(4) . ?
Al4 Li3 3.075(7) . ?
Al4 Li4 3.075(6) . ?
Li1 O2 2.047(6) . ?
Li1 N1 2.054(7) . ?
Li1 O1 2.063(6) . ?
Li1 N3 2.067(7) . ?
Li1 Li2 2.803(7) . ?
Li2 O1 2.049(7) . ?
Li2 N4 2.059(7) . ?
Li2 N2 2.060(7) . ?
Li2 O2 2.070(6) . ?
Li3 O3 2.023(7) . ?
Li3 N7 2.067(8) . ?
Li3 N5 2.081(7) . ?
Li3 O4 2.088(7) . ?
Li3 Li4 2.799(9) . ?
Li4 O4 2.029(7) . ?
Li4 N6 2.042(7) . ?
Li4 N8 2.071(7) . ?
Li4 O3 2.084(7) . ?
O1 C10 1.433(5) . ?
O2 C20 1.435(4) . ?
O3 C30 1.446(4) . ?
O4 C40 1.444(4) . ?
N1 C15 1.351(5) . ?
N1 C11 1.358(5) . ?
N2 C25 1.348(5) . ?
N2 C21 1.366(5) . ?
N3 C35 1.348(5) . ?
N3 C31 1.374(5) . ?
N4 C45 1.344(5) . ?
N4 C41 1.370(5) . ?
N5 C55 1.352(5) . ?
N5 C51 1.363(5) . ?
N6 C65 1.346(5) . ?
N6 C61 1.375(5) . ?
N7 C75 1.343(6) . ?
N7 C71 1.365(5) . ?
N8 C85 1.364(6) . ?
N8 C81 1.366(6) . ?
C1 C2 1.518(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.520(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C7 C8 1.517(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C10 1.502(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.502(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10 1.0000 . ?
C11 C12 1.406(5) . ?
C12 C13 1.385(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.355(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.512(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.518(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.500(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.501(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C21 C22 1.390(6) . ?
C22 C23 1.379(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.363(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.396(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.514(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.514(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.482(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.497(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C31 C32 1.396(5) . ?
C32 C33 1.381(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.378(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.371(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.506(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.514(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C40 1.512(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.507(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 1.0000 . ?
C41 C42 1.405(5) . ?
C42 C43 1.377(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.368(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.497(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C51 C52 1.403(6) . ?
C52 C53 1.379(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.375(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.382(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.491(7) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C61 C62 1.405(6) . ?
C62 C63 1.366(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.372(7) . ?
C63 H63 0.9500 . ?
C64 C65 1.384(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.510(7) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C71 C72 1.393(6) . ?
C72 C73 1.366(8) . ?
C72 H72 0.9500 . ?
C73 C74 1.367(8) . ?
C73 H73 0.9500 . ?
C74 C75 1.384(7) . ?
C74 H74 0.9500 . ?
C75 C76 1.507(8) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C81 C82 1.398(6) . ?
C82 C83 1.370(8) . ?
C82 H82 0.9500 . ?
C83 C84 1.361(8) . ?
C83 H83 0.9500 . ?
C84 C85 1.384(7) . ?
C84 H84 0.9500 . ?
C85 C86 1.503(8) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C91 C92 1.425(8) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93A C94A 1.498(9) . ?
C93A H93A 0.9900 . ?
C93A H93B 0.9900 . ?
C94A H94A 0.9800 . ?
C94A H94B 0.9800 . ?
C94A H94C 0.9800 . ?
C93B C94B 1.374(11) . ?
C93B H93C 0.9900 . ?
C93B H93D 0.9900 . ?
C94B H94D 0.9800 . ?
C94B H94E 0.9800 . ?
C94B H94F 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
O1 Al1 C1 122.01(16) . . ?
O1 Al1 C11 102.75(14) . . ?
C1 Al1 C11 110.67(18) . . ?
O1 Al1 C21 103.89(14) . . ?
C1 Al1 C21 107.91(16) . . ?
C11 Al1 C21 108.93(15) . . ?
O1 Al1 Li2 40.87(14) . . ?
C1 Al1 Li2 140.43(19) . . ?
C11 Al1 Li2 108.45(16) . . ?
C21 Al1 Li2 63.62(16) . . ?
O1 Al1 Li1 40.38(14) . . ?
C1 Al1 Li1 144.74(17) . . ?
C11 Al1 Li1 63.60(15) . . ?
C21 Al1 Li1 106.60(16) . . ?
Li2 Al1 Li1 54.56(15) . . ?
O2 Al2 C3 123.34(17) . . ?
O2 Al2 C41 102.76(13) . . ?
C3 Al2 C41 109.75(18) . . ?
O2 Al2 C31 102.80(13) . . ?
C3 Al2 C31 106.44(15) . . ?
C41 Al2 C31 111.50(15) . . ?
O2 Al2 Li1 40.02(14) . . ?
C3 Al2 Li1 141.26(19) . . ?
C41 Al2 Li1 108.55(16) . . ?
C31 Al2 Li1 63.68(15) . . ?
O2 Al2 Li2 40.50(14) . . ?
C3 Al2 Li2 145.43(17) . . ?
C41 Al2 Li2 63.49(15) . . ?
C31 Al2 Li2 107.36(16) . . ?
Li1 Al2 Li2 54.22(15) . . ?
O3 Al3 C91 123.7(2) . . ?
O3 Al3 C61 103.78(14) . . ?
C91 Al3 C61 105.5(2) . . ?
O3 Al3 C51 102.14(15) . . ?
C91 Al3 C51 111.1(2) . . ?
C61 Al3 C51 110.17(15) . . ?
O3 Al3 Li3 39.39(15) . . ?
C91 Al3 Li3 145.9(2) . . ?
C61 Al3 Li3 107.74(17) . . ?
C51 Al3 Li3 63.81(17) . . ?
O3 Al3 Li4 41.10(15) . . ?
C91 Al3 Li4 141.0(2) . . ?
C61 Al3 Li4 63.50(17) . . ?
C51 Al3 Li4 107.65(17) . . ?
Li3 Al3 Li4 54.25(17) . . ?
O4 Al4 C93B 121.4(2) . . ?
O4 Al4 C93A 121.4(2) . . ?
O4 Al4 C71 103.54(15) . . ?
C93B Al4 C71 109.5(3) . . ?
C93A Al4 C71 109.5(3) . . ?
O4 Al4 C81 102.44(15) . . ?
C93B Al4 C81 110.8(2) . . ?
C93A Al4 C81 110.8(2) . . ?
C71 Al4 C81 108.18(16) . . ?
O4 Al4 Li3 41.18(15) . . ?
C93B Al4 Li3 144.2(2) . . ?
C93A Al4 Li3 144.2(2) . . ?
C71 Al4 Li3 63.70(17) . . ?
C81 Al4 Li3 104.39(18) . . ?
O4 Al4 Li4 39.23(15) . . ?
C93B Al4 Li4 140.1(3) . . ?
C93A Al4 Li4 140.1(3) . . ?
C71 Al4 Li4 109.50(16) . . ?
C81 Al4 Li4 63.61(18) . . ?
Li3 Al4 Li4 54.15(18) . . ?
O2 Li1 N1 118.6(3) . . ?
O2 Li1 O1 94.2(2) . . ?
N1 Li1 O1 99.4(3) . . ?
O2 Li1 N3 100.2(3) . . ?
N1 Li1 N3 123.1(3) . . ?
O1 Li1 N3 118.6(3) . . ?
O2 Li1 Li2 47.42(18) . . ?
N1 Li1 Li2 117.9(3) . . ?
O1 Li1 Li2 46.80(19) . . ?
N3 Li1 Li2 119.0(3) . . ?
O2 Li1 Al2 34.70(11) . . ?
N1 Li1 Al2 147.0(3) . . ?
O1 Li1 Al2 101.4(2) . . ?
N3 Li1 Al2 66.90(18) . . ?
Li2 Li1 Al2 63.06(15) . . ?
O2 Li1 Al1 101.1(2) . . ?
N1 Li1 Al1 66.18(18) . . ?
O1 Li1 Al1 34.62(12) . . ?
N3 Li1 Al1 146.7(3) . . ?
Li2 Li1 Al1 62.06(16) . . ?
Al2 Li1 Al1 125.12(19) . . ?
O1 Li2 N4 117.9(3) . . ?
O1 Li2 N2 101.6(3) . . ?
N4 Li2 N2 122.3(3) . . ?
O1 Li2 O2 94.0(3) . . ?
N4 Li2 O2 100.2(3) . . ?
N2 Li2 O2 118.1(3) . . ?
O1 Li2 Li1 47.23(18) . . ?
N4 Li2 Li1 118.4(3) . . ?
N2 Li2 Li1 119.3(3) . . ?
O2 Li2 Li1 46.75(19) . . ?
O1 Li2 Al1 35.31(12) . . ?
N4 Li2 Al1 146.2(3) . . ?
N2 Li2 Al1 67.46(18) . . ?
O2 Li2 Al1 101.7(2) . . ?
Li1 Li2 Al1 63.38(15) . . ?
O1 Li2 Al2 101.5(2) . . ?
N4 Li2 Al2 66.74(18) . . ?
N2 Li2 Al2 145.3(3) . . ?
O2 Li2 Al2 34.66(12) . . ?
Li1 Li2 Al2 62.72(16) . . ?
Al1 Li2 Al2 126.1(2) . . ?
O3 Li3 N7 121.1(3) . . ?
O3 Li3 N5 100.2(3) . . ?
N7 Li3 N5 122.2(3) . . ?
O3 Li3 O4 94.2(3) . . ?
N7 Li3 O4 99.9(3) . . ?
N5 Li3 O4 116.5(3) . . ?
O3 Li3 Li4 48.0(2) . . ?
N7 Li3 Li4 119.3(3) . . ?
N5 Li3 Li4 118.3(3) . . ?
O4 Li3 Li4 46.29(19) . . ?
O3 Li3 Al3 34.60(13) . . ?
N7 Li3 Al3 149.4(3) . . ?
N5 Li3 Al3 66.9(2) . . ?
O4 Li3 Al3 100.4(3) . . ?
Li4 Li3 Al3 63.07(18) . . ?
O3 Li3 Al4 103.3(3) . . ?
N7 Li3 Al4 66.5(2) . . ?
N5 Li3 Al4 143.4(3) . . ?
O4 Li3 Al4 34.64(13) . . ?
Li4 Li3 Al4 62.94(16) . . ?
Al3 Li3 Al4 126.0(2) . . ?
O4 Li4 N6 118.4(3) . . ?
O4 Li4 N8 99.8(3) . . ?
N6 Li4 N8 125.0(4) . . ?
O4 Li4 O3 94.2(3) . . ?
N6 Li4 O3 99.9(3) . . ?
N8 Li4 O3 116.0(3) . . ?
O4 Li4 Li3 48.1(2) . . ?
N6 Li4 Li3 119.1(3) . . ?
N8 Li4 Li3 115.8(3) . . ?
O3 Li4 Li3 46.1(2) . . ?
O4 Li4 Al3 101.5(2) . . ?
N6 Li4 Al3 66.42(19) . . ?
N8 Li4 Al3 144.7(3) . . ?
O3 Li4 Al3 34.82(12) . . ?
Li3 Li4 Al3 62.68(16) . . ?
O4 Li4 Al4 34.18(13) . . ?
N6 Li4 Al4 145.9(3) . . ?
N8 Li4 Al4 66.43(19) . . ?
O3 Li4 Al4 101.7(2) . . ?
Li3 Li4 Al4 62.91(18) . . ?
Al3 Li4 Al4 125.5(2) . . ?
C10 O1 Al1 128.8(2) . . ?
C10 O1 Li2 114.6(3) . . ?
Al1 O1 Li2 103.8(2) . . ?
C10 O1 Li1 109.9(3) . . ?
Al1 O1 Li1 105.0(2) . . ?
Li2 O1 Li1 86.0(3) . . ?
C20 O2 Al2 125.6(2) . . ?
C20 O2 Li1 112.8(3) . . ?
Al2 O2 Li1 105.3(2) . . ?
C20 O2 Li2 115.0(3) . . ?
Al2 O2 Li2 104.8(2) . . ?
Li1 O2 Li2 85.8(3) . . ?
C30 O3 Al3 126.0(2) . . ?
C30 O3 Li3 116.4(3) . . ?
Al3 O3 Li3 106.0(2) . . ?
C30 O3 Li4 110.5(3) . . ?
Al3 O3 Li4 104.1(2) . . ?
Li3 O3 Li4 85.9(3) . . ?
C40 O4 Al4 125.9(2) . . ?
C40 O4 Li4 117.6(3) . . ?
Al4 O4 Li4 106.6(2) . . ?
C40 O4 Li3 108.6(3) . . ?
Al4 O4 Li3 104.2(2) . . ?
Li4 O4 Li3 85.6(3) . . ?
C15 N1 C11 120.6(3) . . ?
C15 N1 Li1 128.8(3) . . ?
C11 N1 Li1 110.4(3) . . ?
C25 N2 C21 119.8(3) . . ?
C25 N2 Li2 131.5(3) . . ?
C21 N2 Li2 108.2(3) . . ?
C35 N3 C31 119.8(3) . . ?
C35 N3 Li1 131.0(3) . . ?
C31 N3 Li1 109.0(3) . . ?
C45 N4 C41 120.1(3) . . ?
C45 N4 Li2 130.3(3) . . ?
C41 N4 Li2 109.6(3) . . ?
C55 N5 C51 120.7(4) . . ?
C55 N5 Li3 130.6(4) . . ?
C51 N5 Li3 108.7(3) . . ?
C65 N6 C61 119.9(3) . . ?
C65 N6 Li4 130.0(3) . . ?
C61 N6 Li4 109.9(3) . . ?
C75 N7 C71 120.6(4) . . ?
C75 N7 Li3 130.0(4) . . ?
C71 N7 Li3 109.4(3) . . ?
C85 N8 C81 119.9(4) . . ?
C85 N8 Li4 130.5(4) . . ?
C81 N8 Li4 109.1(3) . . ?
C2 C1 Al1 120.1(3) . . ?
C2 C1 H1A 107.3 . . ?
Al1 C1 H1A 107.3 . . ?
C2 C1 H1B 107.3 . . ?
Al1 C1 H1B 107.3 . . ?
H1A C1 H1B 106.9 . . ?
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 121.4(3) . . ?
C4 C3 H3A 107.0 . . ?
Al2 C3 H3A 107.0 . . ?
C4 C3 H3B 107.0 . . ?
Al2 C3 H3B 107.0 . . ?
H3A C3 H3B 106.7 . . ?
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 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C8 C7 113.3(5) . . ?
C10 C8 H8A 108.9 . . ?
C7 C8 H8A 108.9 . . ?
C10 C8 H8B 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C10 C9 111.3(3) . . ?
O1 C10 C8 111.1(4) . . ?
C9 C10 C8 112.0(4) . . ?
O1 C10 H10 107.4 . . ?
C9 C10 H10 107.4 . . ?
C8 C10 H10 107.4 . . ?
N1 C11 C12 118.0(4) . . ?
N1 C11 Al1 119.6(3) . . ?
C12 C11 Al1 122.4(3) . . ?
C13 C12 C11 120.8(4) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 119.3(4) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 119.3(4) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
N1 C15 C14 122.0(4) . . ?
N1 C15 C16 117.6(4) . . ?
C14 C15 C16 120.4(4) . . ?
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 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C17 114.7(4) . . ?
C20 C18 H18A 108.6 . . ?
C17 C18 H18A 108.6 . . ?
C20 C18 H18B 108.6 . . ?
C17 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C20 C18 110.8(3) . . ?
O2 C20 C19 111.0(3) . . ?
C18 C20 C19 112.8(4) . . ?
O2 C20 H20 107.3 . . ?
C18 C20 H20 107.3 . . ?
C19 C20 H20 107.3 . . ?
N2 C21 C22 118.9(3) . . ?
N2 C21 Al1 119.7(3) . . ?
C22 C21 Al1 121.3(3) . . ?
C23 C22 C21 121.2(4) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C22 119.3(4) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 118.7(4) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
N2 C25 C24 122.0(4) . . ?
N2 C25 C26 117.5(4) . . ?
C24 C25 C26 120.4(4) . . ?
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 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 C27 115.7(5) . . ?
C30 C28 H28A 108.3 . . ?
C27 C28 H28A 108.3 . . ?
C30 C28 H28B 108.3 . . ?
C27 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O3 C30 C28 111.5(4) . . ?
O3 C30 C29 110.3(4) . . ?
C28 C30 C29 112.6(5) . . ?
O3 C30 H30 107.4 . . ?
C28 C30 H30 107.4 . . ?
C29 C30 H30 107.4 . . ?
N3 C31 C32 118.6(3) . . ?
N3 C31 Al2 119.8(2) . . ?
C32 C31 Al2 121.3(3) . . ?
C33 C32 C31 120.9(4) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C34 C33 C32 119.0(4) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C35 C34 C33 119.0(4) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
N3 C35 C34 122.5(4) . . ?
N3 C35 C36 117.7(3) . . ?
C34 C35 C36 119.8(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C40 C38 C37 114.4(4) . . ?
C40 C38 H38A 108.7 . . ?
C37 C38 H38A 108.7 . . ?
C40 C38 H38B 108.7 . . ?
C37 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O4 C40 C39 110.9(3) . . ?
O4 C40 C38 110.6(3) . . ?
C39 C40 C38 112.3(4) . . ?
O4 C40 H40 107.6 . . ?
C39 C40 H40 107.6 . . ?
C38 C40 H40 107.6 . . ?
N4 C41 C42 118.4(4) . . ?
N4 C41 Al2 120.2(3) . . ?
C42 C41 Al2 121.4(3) . . ?
C43 C42 C41 121.3(4) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C44 C43 C42 118.6(4) . . ?
C44 C43 H43 120.7 . . ?
C42 C43 H43 120.7 . . ?
C43 C44 C45 119.7(4) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
N4 C45 C44 121.8(4) . . ?
N4 C45 C46 118.3(4) . . ?
C44 C45 C46 119.9(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N5 C51 C52 118.5(4) . . ?
N5 C51 Al3 120.4(3) . . ?
C52 C51 Al3 121.1(3) . . ?
C53 C52 C51 121.1(5) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C54 C53 C52 118.7(4) . . ?
C54 C53 H53 120.7 . . ?
C52 C53 H53 120.7 . . ?
C53 C54 C55 119.8(4) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
N5 C55 C54 121.2(4) . . ?
N5 C55 C56 119.0(4) . . ?
C54 C55 C56 119.8(4) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N6 C61 C62 118.1(4) . . ?
N6 C61 Al3 119.5(3) . . ?
C62 C61 Al3 122.3(3) . . ?
C63 C62 C61 121.5(4) . . ?
C63 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
C62 C63 C64 119.3(4) . . ?
C62 C63 H63 120.4 . . ?
C64 C63 H63 120.4 . . ?
C63 C64 C65 118.9(4) . . ?
C63 C64 H64 120.5 . . ?
C65 C64 H64 120.5 . . ?
N6 C65 C64 122.3(4) . . ?
N6 C65 C66 117.6(4) . . ?
C64 C65 C66 120.1(4) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N7 C71 C72 118.2(4) . . ?
N7 C71 Al4 120.4(3) . . ?
C72 C71 Al4 121.4(4) . . ?
C73 C72 C71 121.4(5) . . ?
C73 C72 H72 119.3 . . ?
C71 C72 H72 119.3 . . ?
C72 C73 C74 119.3(5) . . ?
C72 C73 H73 120.4 . . ?
C74 C73 H73 120.4 . . ?
C73 C74 C75 119.1(5) . . ?
C73 C74 H74 120.4 . . ?
C75 C74 H74 120.4 . . ?
N7 C75 C74 121.4(5) . . ?
N7 C75 C76 117.9(4) . . ?
C74 C75 C76 120.7(5) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N8 C81 C82 118.7(4) . . ?
N8 C81 Al4 120.0(3) . . ?
C82 C81 Al4 121.3(4) . . ?
C83 C82 C81 121.5(5) . . ?
C83 C82 H82 119.2 . . ?
C81 C82 H82 119.2 . . ?
C84 C83 C82 118.7(5) . . ?
C84 C83 H83 120.7 . . ?
C82 C83 H83 120.7 . . ?
C83 C84 C85 120.3(4) . . ?
C83 C84 H84 119.8 . . ?
C85 C84 H84 119.8 . . ?
N8 C85 C84 120.8(5) . . ?
N8 C85 C86 117.9(4) . . ?
C84 C85 C86 121.3(4) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C92 C91 Al3 124.3(5) . . ?
C92 C91 H91A 106.2 . . ?
Al3 C91 H91A 106.2 . . ?
C92 C91 H91B 106.2 . . ?
Al3 C91 H91B 106.2 . . ?
H91A C91 H91B 106.4 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94A C93A Al4 119.1(6) . . ?
C94A C93A H93A 107.5 . . ?
Al4 C93A H93A 107.5 . . ?
C94A C93A H93B 107.5 . . ?
Al4 C93A H93B 107.5 . . ?
H93A C93A H93B 107.0 . . ?
C93A C94A H94A 109.5 . . ?
C93A C94A H94B 109.5 . . ?
H94A C94A H94B 109.5 . . ?
C93A C94A H94C 109.5 . . ?
H94A C94A H94C 109.5 . . ?
H94B C94A H94C 109.5 . . ?
C94B C93B Al4 135.1(9) . . ?
C94B C93B H93C 103.4 . . ?
Al4 C93B H93C 103.4 . . ?
C94B C93B H93D 103.4 . . ?
Al4 C93B H93D 103.4 . . ?
H93C C93B H93D 105.2 . . ?
C93B C94B H94D 109.5 . . ?
C93B C94B H94E 109.5 . . ?
H94D C94B H94E 109.5 . . ?
C93B C94B H94F 109.5 . . ?
H94D C94B H94F 109.5 . . ?
H94E C94B H94F 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
C1 Al1 O1 C10 -6.7(3) . . . . ?
C11 Al1 O1 C10 117.9(3) . . . . ?
C21 Al1 O1 C10 -128.6(3) . . . . ?
Li2 Al1 O1 C10 -138.5(4) . . . . ?
Li1 Al1 O1 C10 132.0(4) . . . . ?
C1 Al1 O1 Li2 131.8(2) . . . . ?
C11 Al1 O1 Li2 -103.6(2) . . . . ?
C21 Al1 O1 Li2 9.9(2) . . . . ?
Li1 Al1 O1 Li2 -89.5(3) . . . . ?
C1 Al1 O1 Li1 -138.7(2) . . . . ?
C11 Al1 O1 Li1 -14.1(2) . . . . ?
C21 Al1 O1 Li1 99.4(2) . . . . ?
Li2 Al1 O1 Li1 89.5(3) . . . . ?
C3 Al2 O2 C20 1.7(3) . . . . ?
C41 Al2 O2 C20 -122.6(3) . . . . ?
C31 Al2 O2 C20 121.5(3) . . . . ?
Li1 Al2 O2 C20 133.7(3) . . . . ?
Li2 Al2 O2 C20 -136.7(3) . . . . ?
C3 Al2 O2 Li1 -132.0(2) . . . . ?
C41 Al2 O2 Li1 103.7(2) . . . . ?
C31 Al2 O2 Li1 -12.2(2) . . . . ?
Li2 Al2 O2 Li1 89.7(3) . . . . ?
C3 Al2 O2 Li2 138.4(2) . . . . ?
C41 Al2 O2 Li2 14.1(2) . . . . ?
C31 Al2 O2 Li2 -101.8(2) . . . . ?
Li1 Al2 O2 Li2 -89.7(3) . . . . ?
C91 Al3 O3 C30 -2.2(4) . . . . ?
C61 Al3 O3 C30 117.4(3) . . . . ?
C51 Al3 O3 C30 -128.1(3) . . . . ?
Li3 Al3 O3 C30 -141.3(4) . . . . ?
Li4 Al3 O3 C30 128.9(4) . . . . ?
C91 Al3 O3 Li3 139.1(3) . . . . ?
C61 Al3 O3 Li3 -101.3(2) . . . . ?
C51 Al3 O3 Li3 13.3(3) . . . . ?
Li4 Al3 O3 Li3 -89.7(3) . . . . ?
C91 Al3 O3 Li4 -131.1(3) . . . . ?
C61 Al3 O3 Li4 -11.5(2) . . . . ?
C51 Al3 O3 Li4 103.0(2) . . . . ?
Li3 Al3 O3 Li4 89.7(3) . . . . ?
C93B Al4 O4 C40 12.0(5) . . . . ?
C93A Al4 O4 C40 12.0(5) . . . . ?
C71 Al4 O4 C40 -111.3(3) . . . . ?
C81 Al4 O4 C40 136.2(3) . . . . ?
Li3 Al4 O4 C40 -126.1(4) . . . . ?
Li4 Al4 O4 C40 144.3(4) . . . . ?
C93B Al4 O4 Li4 -132.3(4) . . . . ?
C93A Al4 O4 Li4 -132.3(4) . . . . ?
C71 Al4 O4 Li4 104.4(2) . . . . ?
C81 Al4 O4 Li4 -8.1(2) . . . . ?
Li3 Al4 O4 Li4 89.6(3) . . . . ?
C93B Al4 O4 Li3 138.1(4) . . . . ?
C93A Al4 O4 Li3 138.1(4) . . . . ?
C71 Al4 O4 Li3 14.7(2) . . . . ?
C81 Al4 O4 Li3 -97.7(2) . . . . ?
Li4 Al4 O4 Li3 -89.6(3) . . . . ?
Al1 O1 C10 C9 -62.0(4) . . . . ?
Li2 O1 C10 C9 163.0(4) . . . . ?
Li1 O1 C10 C9 68.2(4) . . . . ?
Al1 O1 C10 C8 63.5(5) . . . . ?
Li2 O1 C10 C8 -71.5(4) . . . . ?
Li1 O1 C10 C8 -166.3(4) . . . . ?
C7 C8 C10 O1 167.8(5) . . . . ?
C7 C8 C10 C9 -67.1(6) . . . . ?
C15 N1 C11 C12 0.8(5) . . . . ?
Li1 N1 C11 C12 -174.3(3) . . . . ?
C15 N1 C11 Al1 -179.4(3) . . . . ?
Li1 N1 C11 Al1 5.5(4) . . . . ?
N1 C11 C12 C13 0.0(6) . . . . ?
Al1 C11 C12 C13 -179.8(4) . . . . ?
C11 C12 C13 C14 -0.6(7) . . . . ?
C12 C13 C14 C15 0.4(8) . . . . ?
C11 N1 C15 C14 -1.0(6) . . . . ?
Li1 N1 C15 C14 173.1(4) . . . . ?
C11 N1 C15 C16 177.5(4) . . . . ?
Li1 N1 C15 C16 -8.4(6) . . . . ?
C13 C14 C15 N1 0.4(7) . . . . ?
C13 C14 C15 C16 -178.1(5) . . . . ?
Al2 O2 C20 C18 65.9(4) . . . . ?
Li1 O2 C20 C18 -163.3(3) . . . . ?
Li2 O2 C20 C18 -67.1(4) . . . . ?
Al2 O2 C20 C19 -60.2(4) . . . . ?
Li1 O2 C20 C19 70.6(4) . . . . ?
Li2 O2 C20 C19 166.8(4) . . . . ?
C17 C18 C20 O2 -179.0(5) . . . . ?
C17 C18 C20 C19 -53.9(7) . . . . ?
C25 N2 C21 C22 -1.9(6) . . . . ?
Li2 N2 C21 C22 171.0(4) . . . . ?
C25 N2 C21 Al1 175.5(3) . . . . ?
Li2 N2 C21 Al1 -11.6(4) . . . . ?
N2 C21 C22 C23 0.4(7) . . . . ?
Al1 C21 C22 C23 -177.0(4) . . . . ?
C21 C22 C23 C24 1.4(9) . . . . ?
C22 C23 C24 C25 -1.8(9) . . . . ?
C21 N2 C25 C24 1.5(6) . . . . ?
Li2 N2 C25 C24 -169.5(4) . . . . ?
C21 N2 C25 C26 -178.4(4) . . . . ?
Li2 N2 C25 C26 10.6(7) . . . . ?
C23 C24 C25 N2 0.4(8) . . . . ?
C23 C24 C25 C26 -179.7(5) . . . . ?
Al3 O3 C30 C28 70.9(5) . . . . ?
Li3 O3 C30 C28 -67.0(5) . . . . ?
Li4 O3 C30 C28 -162.7(4) . . . . ?
Al3 O3 C30 C29 -55.0(5) . . . . ?
Li3 O3 C30 C29 167.1(4) . . . . ?
Li4 O3 C30 C29 71.3(5) . . . . ?
C27 C28 C30 O3 -176.1(5) . . . . ?
C27 C28 C30 C29 -51.4(8) . . . . ?
C35 N3 C31 C32 -0.1(5) . . . . ?
Li1 N3 C31 C32 -176.2(3) . . . . ?
C35 N3 C31 Al2 -175.0(3) . . . . ?
Li1 N3 C31 Al2 8.8(4) . . . . ?
N3 C31 C32 C33 0.7(6) . . . . ?
Al2 C31 C32 C33 175.5(3) . . . . ?
C31 C32 C33 C34 -0.6(7) . . . . ?
C32 C33 C34 C35 -0.1(7) . . . . ?
C31 N3 C35 C34 -0.6(6) . . . . ?
Li1 N3 C35 C34 174.6(4) . . . . ?
C31 N3 C35 C36 178.4(4) . . . . ?
Li1 N3 C35 C36 -6.4(7) . . . . ?
C33 C34 C35 N3 0.7(7) . . . . ?
C33 C34 C35 C36 -178.3(5) . . . . ?
Al4 O4 C40 C39 -78.5(4) . . . . ?
Li4 O4 C40 C39 62.4(4) . . . . ?
Li3 O4 C40 C39 157.3(3) . . . . ?
Al4 O4 C40 C38 46.8(4) . . . . ?
Li4 O4 C40 C38 -172.3(3) . . . . ?
Li3 O4 C40 C38 -77.4(4) . . . . ?
C37 C38 C40 O4 163.5(4) . . . . ?
C37 C38 C40 C39 -72.0(6) . . . . ?
C45 N4 C41 C42 0.7(5) . . . . ?
Li2 N4 C41 C42 179.8(3) . . . . ?
C45 N4 C41 Al2 179.7(3) . . . . ?
Li2 N4 C41 Al2 -1.2(4) . . . . ?
N4 C41 C42 C43 -2.0(6) . . . . ?
Al2 C41 C42 C43 179.0(3) . . . . ?
C41 C42 C43 C44 1.7(7) . . . . ?
C42 C43 C44 C45 -0.2(7) . . . . ?
C41 N4 C45 C44 0.8(6) . . . . ?
Li2 N4 C45 C44 -178.0(4) . . . . ?
C41 N4 C45 C46 -177.5(4) . . . . ?
Li2 N4 C45 C46 3.6(6) . . . . ?
C43 C44 C45 N4 -1.2(7) . . . . ?
C43 C44 C45 C46 177.2(4) . . . . ?
C55 N5 C51 C52 -0.9(6) . . . . ?
Li3 N5 C51 C52 176.7(4) . . . . ?
C55 N5 C51 Al3 177.3(3) . . . . ?
Li3 N5 C51 Al3 -5.1(4) . . . . ?
N5 C51 C52 C53 0.1(7) . . . . ?
Al3 C51 C52 C53 -178.0(4) . . . . ?
C51 C52 C53 C54 1.0(8) . . . . ?
C52 C53 C54 C55 -1.5(8) . . . . ?
C51 N5 C55 C54 0.4(6) . . . . ?
Li3 N5 C55 C54 -176.6(4) . . . . ?
C51 N5 C55 C56 -178.8(4) . . . . ?
Li3 N5 C55 C56 4.2(7) . . . . ?
C53 C54 C55 N5 0.8(8) . . . . ?
C53 C54 C55 C56 180.0(5) . . . . ?
C65 N6 C61 C62 1.5(5) . . . . ?
Li4 N6 C61 C62 -173.3(3) . . . . ?
C65 N6 C61 Al3 -175.6(3) . . . . ?
Li4 N6 C61 Al3 9.6(4) . . . . ?
N6 C61 C62 C63 -1.9(6) . . . . ?
Al3 C61 C62 C63 175.1(4) . . . . ?
C61 C62 C63 C64 0.6(7) . . . . ?
C62 C63 C64 C65 1.1(7) . . . . ?
C61 N6 C65 C64 0.2(6) . . . . ?
Li4 N6 C65 C64 173.8(4) . . . . ?
C61 N6 C65 C66 178.9(4) . . . . ?
Li4 N6 C65 C66 -7.5(6) . . . . ?
C63 C64 C65 N6 -1.5(7) . . . . ?
C63 C64 C65 C66 179.8(5) . . . . ?
C75 N7 C71 C72 -1.3(5) . . . . ?
Li3 N7 C71 C72 178.8(4) . . . . ?
C75 N7 C71 Al4 178.7(3) . . . . ?
Li3 N7 C71 Al4 -1.1(4) . . . . ?
N7 C71 C72 C73 0.7(6) . . . . ?
Al4 C71 C72 C73 -179.4(4) . . . . ?
C71 C72 C73 C74 0.1(8) . . . . ?
C72 C73 C74 C75 -0.3(8) . . . . ?
C71 N7 C75 C74 1.2(6) . . . . ?
Li3 N7 C75 C74 -179.0(4) . . . . ?
C71 N7 C75 C76 -179.6(4) . . . . ?
Li3 N7 C75 C76 0.2(7) . . . . ?
C73 C74 C75 N7 -0.4(7) . . . . ?
C73 C74 C75 C76 -179.5(5) . . . . ?
C85 N8 C81 C82 2.2(6) . . . . ?
Li4 N8 C81 C82 -170.2(4) . . . . ?
C85 N8 C81 Al4 -176.9(3) . . . . ?
Li4 N8 C81 Al4 10.6(4) . . . . ?
N8 C81 C82 C83 -1.2(7) . . . . ?
Al4 C81 C82 C83 177.9(4) . . . . ?
C81 C82 C83 C84 -0.4(9) . . . . ?
C82 C83 C84 C85 1.1(9) . . . . ?
C81 N8 C85 C84 -1.6(6) . . . . ?
Li4 N8 C85 C84 168.9(4) . . . . ?
C81 N8 C85 C86 177.3(4) . . . . ?
Li4 N8 C85 C86 -12.1(7) . . . . ?
C83 C84 C85 N8 -0.1(8) . . . . ?
C83 C84 C85 C86 -178.9(6) . . . . ?

####################################################################### 
# 
# 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_3RS
_database_code_depnum_ccdc_archive 'CCDC 1503082'
_audit_update_record             
;
2016-09-07 deposited with the CCDC.
2016-12-07 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2014/7

_vrf_PLAT201_3RS                 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report
RESPONSE: Atoms C17A and C17B are two components of the terminal methyl group
in a disordered ethyl chain. Using a single atom site, the ellipsoid was
considered to be excessively distorted, so the alternative of two isotropic
atoms was preferred.
;

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Raul Garcia-Rodriguez'
_cambridge_user_crsid            rg567
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             RG198-racemic
_cambridge_data_id               DW_B1_0054
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H52 Al2 Li2 N4 O2, 2(C7 H8)'
_chemical_formula_sum            'C50 H68 Al2 Li2 N4 O2'
_chemical_formula_weight         824.92

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                   9.7021(2)
_cell_length_b                   22.8975(5)
_cell_length_c                   22.1511(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.0610(10)
_cell_angle_gamma                90
_cell_volume                     4901.77(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9913
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      66.56

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.840
_shelx_estimated_absorpt_T_min   0.830
_shelx_estimated_absorpt_T_max   0.936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6500
_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            72167
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.781
_diffrn_reflns_theta_max         66.732
_diffrn_reflns_theta_full        66.732
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8689
_reflns_number_gt                6706
_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.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_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)+(0.0889P)²+6.9084P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8689
_refine_ls_number_parameters     555
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0727
_refine_ls_wR_factor_ref         0.1951
_refine_ls_wR_factor_gt          0.1800
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.057

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 0.67176(8) 0.15309(4) 0.40020(4) 0.0249(2) Uani 1 1 d . . . . .
Al2 Al 0.45001(8) 0.36577(4) 0.34122(4) 0.0261(2) Uani 1 1 d . . . . .
Li1 Li 0.4368(5) 0.2433(2) 0.3935(2) 0.0277(11) Uani 1 1 d . . . . .
Li2 Li 0.6853(5) 0.2751(2) 0.3447(2) 0.0258(10) Uani 1 1 d . . . . .
O1 O 0.64903(19) 0.22920(9) 0.41860(8) 0.0249(4) Uani 1 1 d . . . . .
O2 O 0.47479(19) 0.29065(9) 0.32012(9) 0.0264(5) Uani 1 1 d . . . . .
N1 N 0.3690(2) 0.15908(11) 0.38634(11) 0.0263(5) Uani 1 1 d . . . . .
N2 N 0.7769(2) 0.21197(11) 0.29475(11) 0.0252(5) Uani 1 1 d . . . . .
N3 N 0.3392(2) 0.30489(11) 0.44418(11) 0.0256(5) Uani 1 1 d . . . . .
N4 N 0.7537(2) 0.36004(10) 0.35444(10) 0.0230(5) Uani 1 1 d . . . . .
C1 C 0.7999(4) 0.10211(17) 0.45100(17) 0.0439(9) Uani 1 1 d D . . . .
H1A H 0.8284 0.0703 0.4245 0.053 Uiso 1 1 calc R U . . .
H1B H 0.8838 0.1255 0.4627 0.053 Uiso 1 1 calc R U . . .
C2 C 0.7576(5) 0.07364(19) 0.50815(19) 0.0613(12) Uani 1 1 d D . . . .
H2A H 0.8232 0.0425 0.5207 0.092 Uiso 1 1 calc R U . . .
H2B H 0.6646 0.0571 0.5004 0.092 Uiso 1 1 calc R U . . .
H2C H 0.7576 0.1029 0.5404 0.092 Uiso 1 1 calc R U . . .
C3 C 0.3288(4) 0.41856(18) 0.28931(19) 0.0533(11) Uani 1 1 d D . . . .
H3A H 0.2513 0.3946 0.2707 0.064 Uiso 1 1 calc R U . . .
H3B H 0.2884 0.4469 0.3165 0.064 Uiso 1 1 calc R U . . .
C4 C 0.3849(5) 0.4533(2) 0.2388(2) 0.0727(14) Uani 1 1 d D . . . .
H4A H 0.3205 0.4850 0.2265 0.109 Uiso 1 1 calc R U . . .
H4B H 0.3954 0.4277 0.2041 0.109 Uiso 1 1 calc R U . . .
H4C H 0.4751 0.4699 0.2531 0.109 Uiso 1 1 calc R U . . .
C7 C 0.6086(5) 0.2623(2) 0.58279(17) 0.0690(13) Uani 1 1 d D . . . .
H7A H 0.5804 0.2371 0.6153 0.103 Uiso 1 1 calc R U . . .
H7B H 0.5411 0.2939 0.5753 0.103 Uiso 1 1 calc R U . . .
H7C H 0.6999 0.2790 0.5949 0.103 Uiso 1 1 calc R U . . .
C8 C 0.6155(4) 0.22688(17) 0.52587(14) 0.0416(8) Uani 1 1 d D . . . .
H8A H 0.5203 0.2155 0.5106 0.050 Uiso 1 1 calc R U . . .
H8B H 0.6678 0.1906 0.5361 0.050 Uiso 1 1 calc R U . . .
C9 C 0.8354(4) 0.2661(2) 0.48801(17) 0.0518(10) Uani 1 1 d D . . . .
H9A H 0.8705 0.2882 0.4547 0.078 Uiso 1 1 calc R U . . .
H9B H 0.8808 0.2278 0.4912 0.078 Uiso 1 1 calc R U . . .
H9C H 0.8551 0.2875 0.5261 0.078 Uiso 1 1 calc R U . . .
C10 C 0.6822(3) 0.25787(16) 0.47578(14) 0.0372(8) Uani 1 1 d D . . . .
H10A H 0.6403 0.2978 0.4722 0.045 Uiso 1 1 calc R U . . .
C11 C 0.4785(3) 0.12068(13) 0.39193(13) 0.0263(6) Uani 1 1 d . . . . .
C12 C 0.4509(3) 0.06088(14) 0.38988(15) 0.0342(7) Uani 1 1 d . . . . .
H12A H 0.5260 0.0341 0.3937 0.041 Uiso 1 1 calc R U . . .
C13 C 0.3175(4) 0.03973(15) 0.38238(16) 0.0401(8) Uani 1 1 d . . . . .
H13A H 0.3002 -0.0011 0.3816 0.048 Uiso 1 1 calc R U . . .
C14 C 0.2101(3) 0.07898(15) 0.37611(15) 0.0382(8) Uani 1 1 d . . . . .
H14A H 0.1174 0.0655 0.3701 0.046 Uiso 1 1 calc R U . . .
C15 C 0.2377(3) 0.13837(14) 0.37860(14) 0.0320(7) Uani 1 1 d . . . . .
C16 C 0.1219(3) 0.18223(17) 0.3729(2) 0.0511(10) Uani 1 1 d . . . . .
H16A H 0.1592 0.2214 0.3819 0.077 Uiso 1 1 calc R U . . .
H16B H 0.0541 0.1725 0.4016 0.077 Uiso 1 1 calc R U . . .
H16C H 0.0769 0.1814 0.3316 0.077 Uiso 1 1 calc R U . . .
C17A C 0.4766(19) 0.2980(10) 0.1454(4) 0.079(6) Uiso 0.322(16) 1 d D . P A 1
H17A H 0.5585 0.3113 0.1264 0.118 Uiso 0.322(16) 1 calc R U P A 1
H17B H 0.3985 0.3239 0.1336 0.118 Uiso 0.322(16) 1 calc R U P A 1
H17C H 0.4535 0.2581 0.1322 0.118 Uiso 0.322(16) 1 calc R U P A 1
C18A C 0.5061(4) 0.2991(2) 0.21298(16) 0.0600(12) Uani 0.322(16) 1 d D . P A 1
H18A H 0.4951 0.3405 0.2243 0.072 Uiso 0.322(16) 1 calc R U P A 1
H18B H 0.6063 0.2907 0.2201 0.072 Uiso 0.322(16) 1 calc R U P A 1
C17B C 0.5151(9) 0.2603(4) 0.1565(4) 0.080(3) Uiso 0.678(16) 1 d D . P A 2
H17D H 0.5711 0.2800 0.1279 0.120 Uiso 0.678(16) 1 calc R U P A 2
H17E H 0.4218 0.2533 0.1370 0.120 Uiso 0.678(16) 1 calc R U P A 2
H17F H 0.5580 0.2228 0.1686 0.120 Uiso 0.678(16) 1 calc R U P A 2
C18B C 0.5061(4) 0.2991(2) 0.21298(16) 0.0600(12) Uani 0.678(16) 1 d D . P A 2
H18C H 0.5999 0.3121 0.2284 0.072 Uiso 0.678(16) 1 calc R U P A 2
H18D H 0.4497 0.3341 0.2020 0.072 Uiso 0.678(16) 1 calc R U P A 2
C19 C 0.2913(5) 0.2510(3) 0.2509(2) 0.0851(17) Uani 1 1 d D . . . .
H19A H 0.2596 0.2321 0.2869 0.128 Uiso 1 1 calc R U . . .
H19B H 0.2765 0.2247 0.2161 0.128 Uiso 1 1 calc R U . . .
H19C H 0.2391 0.2872 0.2426 0.128 Uiso 1 1 calc R U . . .
C20 C 0.4407(4) 0.2648(2) 0.26194(16) 0.0569(12) Uani 1 1 d D . . . .
H20A H 0.4886 0.2261 0.2637 0.068 Uiso 1 1 calc R U . A 1
C21 C 0.7468(3) 0.15844(13) 0.31829(14) 0.0264(6) Uani 1 1 d . . . . .
C22 C 0.7790(4) 0.10815(15) 0.28672(16) 0.0406(8) Uani 1 1 d . . . . .
H22A H 0.7574 0.0709 0.3023 0.049 Uiso 1 1 calc R U . . .
C23 C 0.8421(4) 0.11168(17) 0.23317(18) 0.0509(10) Uani 1 1 d . . . . .
H23A H 0.8637 0.0772 0.2120 0.061 Uiso 1 1 calc R U . . .
C24 C 0.8728(4) 0.16567(17) 0.21104(16) 0.0459(9) Uani 1 1 d . . . . .
H24A H 0.9164 0.1691 0.1745 0.055 Uiso 1 1 calc R U . . .
C25 C 0.8394(3) 0.21523(14) 0.24273(14) 0.0310(7) Uani 1 1 d . . . . .
C26 C 0.8753(4) 0.27502(16) 0.22026(16) 0.0431(9) Uani 1 1 d . . . . .
H26A H 0.8400 0.3049 0.2466 0.065 Uiso 1 1 calc R U . . .
H26B H 0.8331 0.2803 0.1788 0.065 Uiso 1 1 calc R U . . .
H26C H 0.9760 0.2787 0.2208 0.065 Uiso 1 1 calc R U . . .
C31 C 0.3629(3) 0.35870(13) 0.42042(14) 0.0282(7) Uani 1 1 d . . . . .
C32 C 0.3153(4) 0.40842(16) 0.44875(17) 0.0424(8) Uani 1 1 d . . . . .
H32A H 0.3317 0.4459 0.4325 0.051 Uiso 1 1 calc R U . . .
C33 C 0.2449(4) 0.40367(19) 0.49993(19) 0.0551(11) Uani 1 1 d . . . . .
H33A H 0.2130 0.4376 0.5192 0.066 Uiso 1 1 calc R U . . .
C34 C 0.2217(4) 0.34928(19) 0.52252(16) 0.0492(10) Uani 1 1 d . . . . .
H34A H 0.1728 0.3450 0.5576 0.059 Uiso 1 1 calc R U . . .
C35 C 0.2699(3) 0.30043(16) 0.49401(14) 0.0347(7) Uani 1 1 d . . . . .
C36 C 0.2432(4) 0.24018(18) 0.51729(17) 0.0487(10) Uani 1 1 d . . . . .
H36A H 0.2757 0.2111 0.4894 0.073 Uiso 1 1 calc R U . . .
H36B H 0.1437 0.2350 0.5202 0.073 Uiso 1 1 calc R U . . .
H36C H 0.2927 0.2352 0.5575 0.073 Uiso 1 1 calc R U . . .
C41 C 0.6431(3) 0.39779(13) 0.35450(13) 0.0264(6) Uani 1 1 d . . . . .
C42 C 0.6703(3) 0.45753(14) 0.36293(16) 0.0355(8) Uani 1 1 d . . . . .
H42A H 0.5952 0.4841 0.3632 0.043 Uiso 1 1 calc R U . . .
C43 C 0.8041(4) 0.47847(15) 0.37087(16) 0.0403(8) Uani 1 1 d . . . . .
H43A H 0.8211 0.5190 0.3765 0.048 Uiso 1 1 calc R U . . .
C44 C 0.9123(3) 0.43976(15) 0.37058(15) 0.0357(8) Uani 1 1 d . . . . .
H44A H 1.0052 0.4532 0.3760 0.043 Uiso 1 1 calc R U . . .
C45 C 0.8837(3) 0.38074(14) 0.36222(13) 0.0271(6) Uani 1 1 d . . . . .
C46 C 0.9994(3) 0.33707(16) 0.36119(17) 0.0396(8) Uani 1 1 d . . . . .
H46A H 0.9607 0.2982 0.3520 0.059 Uiso 1 1 calc R U . . .
H46B H 1.0528 0.3364 0.4009 0.059 Uiso 1 1 calc R U . . .
H46C H 1.0601 0.3482 0.3300 0.059 Uiso 1 1 calc R U . . .
C1S C 0.6643(7) 0.4189(3) 0.0429(3) 0.102(2) Uani 1 1 d . . . . .
H1SA H 0.5927 0.4483 0.0479 0.153 Uiso 1 1 calc R U . . .
H1SB H 0.6218 0.3801 0.0393 0.153 Uiso 1 1 calc R U . . .
H1SC H 0.7101 0.4275 0.0062 0.153 Uiso 1 1 calc R U . . .
C2S C 0.7646(6) 0.4202(2) 0.0946(2) 0.0738(14) Uani 1 1 d . . . . .
C3S C 0.7269(5) 0.43730(19) 0.1514(2) 0.0597(11) Uani 1 1 d . . . . .
H3SA H 0.6337 0.4478 0.1559 0.072 Uiso 1 1 calc R U . . .
C4S C 0.8198(7) 0.4391(2) 0.1991(3) 0.0808(15) Uani 1 1 d . . . . .
H4SA H 0.7901 0.4520 0.2366 0.097 Uiso 1 1 calc R U . . .
C5S C 0.9547(6) 0.4235(2) 0.1977(3) 0.0702(13) Uani 1 1 d . . . . .
H5SA H 1.0186 0.4257 0.2327 0.084 Uiso 1 1 calc R U . . .
C6S C 0.9934(6) 0.4044(2) 0.1428(4) 0.090(2) Uani 1 1 d . . . . .
H6SA H 1.0854 0.3911 0.1401 0.108 Uiso 1 1 calc R U . . .
C7S C 0.9013(6) 0.40424(19) 0.0912(2) 0.0660(13) Uani 1 1 d . . . . .
H7SA H 0.9322 0.3931 0.0534 0.079 Uiso 1 1 calc R U . . .
C1T C 0.8965(7) 0.4188(3) 0.7129(3) 0.102(2) Uani 1 1 d . . . . .
H1TA H 0.9837 0.3974 0.7116 0.154 Uiso 1 1 calc R U . . .
H1TB H 0.8396 0.3996 0.7416 0.154 Uiso 1 1 calc R U . . .
H1TC H 0.9160 0.4590 0.7261 0.154 Uiso 1 1 calc R U . . .
C2T C 0.8210(5) 0.41915(19) 0.6517(2) 0.0597(11) Uani 1 1 d . . . . .
C3T C 0.8865(5) 0.4181(2) 0.5995(2) 0.0737(15) Uani 1 1 d . . . . .
H3TA H 0.9846 0.4157 0.6018 0.088 Uiso 1 1 calc R U . . .
C4T C 0.8112(8) 0.4206(2) 0.5428(3) 0.094(2) Uani 1 1 d . . . . .
H4TA H 0.8587 0.4204 0.5070 0.112 Uiso 1 1 calc R U . . .
C5T C 0.6708(8) 0.4232(2) 0.5382(3) 0.0914(19) Uani 1 1 d . . . . .
H5TA H 0.6192 0.4251 0.4997 0.110 Uiso 1 1 calc R U . . .
C6T C 0.6070(6) 0.4231(2) 0.5897(3) 0.0869(18) Uani 1 1 d . . . . .
H6TA H 0.5088 0.4241 0.5871 0.104 Uiso 1 1 calc R U . . .
C7T C 0.6779(5) 0.4216(2) 0.6450(2) 0.0648(12) Uani 1 1 d . . . . .
H7TA H 0.6284 0.4222 0.6801 0.078 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 1.808(2) . ?
Al1 C1 1.982(3) . ?
Al1 C11 2.010(3) . ?
Al1 C21 2.017(3) . ?
Al1 Li2 3.061(5) . ?
Al1 Li1 3.071(5) . ?
Al2 O2 1.804(2) . ?
Al2 C3 1.982(3) . ?
Al2 C41 2.009(3) . ?
Al2 C31 2.020(3) . ?
Al2 Li1 3.040(5) . ?
Al2 Li2 3.081(5) . ?
Li1 O2 2.014(5) . ?
Li1 N1 2.040(6) . ?
Li1 N3 2.080(6) . ?
Li1 O1 2.110(5) . ?
Li1 Li2 2.824(7) . ?
Li2 O1 2.003(5) . ?
Li2 N4 2.059(6) . ?
Li2 N2 2.068(5) . ?
Li2 O2 2.097(5) . ?
O1 C10 1.438(4) . ?
O2 C20 1.430(4) . ?
N1 C15 1.355(4) . ?
N1 C11 1.377(4) . ?
N2 C25 1.351(4) . ?
N2 C21 1.373(4) . ?
N3 C35 1.346(4) . ?
N3 C31 1.367(4) . ?
N4 C45 1.344(4) . ?
N4 C41 1.378(4) . ?
C1 C2 1.512(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.513(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C7 C8 1.505(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C10 1.510(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.499(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 1.0000 . ?
C11 C12 1.395(4) . ?
C12 C13 1.378(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.374(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.386(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.504(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17A C18A 1.498(9) . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A C20 1.522(5) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C17B C18B 1.544(7) . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B C20 1.522(5) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19 C20 1.482(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 1.0000 . ?
C21 C22 1.397(4) . ?
C22 C23 1.384(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.372(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.387(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.508(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C31 C32 1.398(4) . ?
C32 C33 1.379(5) . ?
C32 H32A 0.9500 . ?
C33 C34 1.368(6) . ?
C33 H33A 0.9500 . ?
C34 C35 1.386(5) . ?
C34 H34A 0.9500 . ?
C35 C36 1.503(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C41 C42 1.403(4) . ?
C42 C43 1.380(5) . ?
C42 H42A 0.9500 . ?
C43 C44 1.374(5) . ?
C43 H43A 0.9500 . ?
C44 C45 1.389(4) . ?
C44 H44A 0.9500 . ?
C45 C46 1.505(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C1S C2S 1.437(7) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C7S 1.384(7) . ?
C2S C3S 1.396(7) . ?
C3S C4S 1.327(7) . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.359(7) . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.377(8) . ?
C5S H5SA 0.9500 . ?
C6S C7S 1.386(8) . ?
C6S H6SA 0.9500 . ?
C7S H7SA 0.9500 . ?
C1T C2T 1.483(7) . ?
C1T H1TA 0.9800 . ?
C1T H1TB 0.9800 . ?
C1T H1TC 0.9800 . ?
C2T C3T 1.368(6) . ?
C2T C7T 1.384(6) . ?
C3T C4T 1.398(8) . ?
C3T H3TA 0.9500 . ?
C4T C5T 1.358(9) . ?
C4T H4TA 0.9500 . ?
C5T C6T 1.346(9) . ?
C5T H5TA 0.9500 . ?
C6T C7T 1.351(7) . ?
C6T H6TA 0.9500 . ?
C7T H7TA 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
O1 Al1 C1 121.52(14) . . ?
O1 Al1 C11 104.19(11) . . ?
C1 Al1 C11 111.57(14) . . ?
O1 Al1 C21 101.84(11) . . ?
C1 Al1 C21 106.77(14) . . ?
C11 Al1 C21 110.36(12) . . ?
O1 Al1 Li2 38.81(11) . . ?
C1 Al1 Li2 135.96(15) . . ?
C11 Al1 Li2 111.93(13) . . ?
C21 Al1 Li2 63.35(13) . . ?
O1 Al1 Li1 42.04(11) . . ?
C1 Al1 Li1 148.17(15) . . ?
C11 Al1 Li1 63.99(13) . . ?
C21 Al1 Li1 103.93(13) . . ?
Li2 Al1 Li1 54.85(13) . . ?
O2 Al2 C3 121.14(16) . . ?
O2 Al2 C41 104.00(11) . . ?
C3 Al2 C41 111.11(15) . . ?
O2 Al2 C31 102.95(11) . . ?
C3 Al2 C31 106.29(15) . . ?
C41 Al2 C31 110.99(12) . . ?
O2 Al2 Li1 39.70(11) . . ?
C3 Al2 Li1 137.79(16) . . ?
C41 Al2 Li1 110.54(13) . . ?
C31 Al2 Li1 63.91(13) . . ?
O2 Al2 Li2 41.32(11) . . ?
C3 Al2 Li2 145.66(16) . . ?
C41 Al2 Li2 64.07(13) . . ?
C31 Al2 Li2 106.87(13) . . ?
Li1 Al2 Li2 54.94(13) . . ?
O2 Li1 N1 121.8(3) . . ?
O2 Li1 N3 101.3(2) . . ?
N1 Li1 N3 121.6(2) . . ?
O2 Li1 O1 92.9(2) . . ?
N1 Li1 O1 100.1(2) . . ?
N3 Li1 O1 116.2(3) . . ?
O2 Li1 Li2 47.86(15) . . ?
N1 Li1 Li2 119.6(2) . . ?
N3 Li1 Li2 118.4(2) . . ?
O1 Li1 Li2 45.08(14) . . ?
O2 Li1 Al2 34.90(10) . . ?
N1 Li1 Al2 150.1(2) . . ?
N3 Li1 Al2 67.51(15) . . ?
O1 Li1 Al2 99.73(18) . . ?
Li2 Li1 Al2 63.27(14) . . ?
O2 Li1 Al1 102.28(19) . . ?
N1 Li1 Al1 66.44(15) . . ?
N3 Li1 Al1 143.2(2) . . ?
O1 Li1 Al1 35.00(10) . . ?
Li2 Li1 Al1 62.39(14) . . ?
Al2 Li1 Al1 125.65(16) . . ?
O1 Li2 N4 119.2(3) . . ?
O1 Li2 N2 100.6(2) . . ?
N4 Li2 N2 124.5(3) . . ?
O1 Li2 O2 93.6(2) . . ?
N4 Li2 O2 99.5(2) . . ?
N2 Li2 O2 115.7(2) . . ?
O1 Li2 Li1 48.24(15) . . ?
N4 Li2 Li1 118.8(2) . . ?
N2 Li2 Li1 116.5(2) . . ?
O2 Li2 Li1 45.40(15) . . ?
O1 Li2 Al1 34.44(10) . . ?
N4 Li2 Al1 147.7(2) . . ?
N2 Li2 Al1 67.17(15) . . ?
O2 Li2 Al1 100.56(19) . . ?
Li1 Li2 Al1 62.76(14) . . ?
O1 Li2 Al2 101.00(18) . . ?
N4 Li2 Al2 66.29(14) . . ?
N2 Li2 Al2 144.1(2) . . ?
O2 Li2 Al2 34.61(10) . . ?
Li1 Li2 Al2 61.78(14) . . ?
Al1 Li2 Al2 124.53(16) . . ?
C10 O1 Al1 128.1(2) . . ?
C10 O1 Li2 116.0(2) . . ?
Al1 O1 Li2 106.76(17) . . ?
C10 O1 Li1 107.4(2) . . ?
Al1 O1 Li1 102.96(17) . . ?
Li2 O1 Li1 86.7(2) . . ?
C20 O2 Al2 127.1(2) . . ?
C20 O2 Li1 117.4(3) . . ?
Al2 O2 Li1 105.39(17) . . ?
C20 O2 Li2 107.8(2) . . ?
Al2 O2 Li2 104.07(17) . . ?
Li1 O2 Li2 86.7(2) . . ?
C15 N1 C11 119.8(3) . . ?
C15 N1 Li1 129.3(2) . . ?
C11 N1 Li1 110.8(2) . . ?
C25 N2 C21 120.0(3) . . ?
C25 N2 Li2 131.6(3) . . ?
C21 N2 Li2 107.8(2) . . ?
C35 N3 C31 119.8(3) . . ?
C35 N3 Li1 132.5(3) . . ?
C31 N3 Li1 107.6(2) . . ?
C45 N4 C41 120.1(3) . . ?
C45 N4 Li2 129.5(2) . . ?
C41 N4 Li2 110.4(2) . . ?
C2 C1 Al1 121.8(3) . . ?
C2 C1 H1A 106.9 . . ?
Al1 C1 H1A 106.9 . . ?
C2 C1 H1B 106.9 . . ?
Al1 C1 H1B 106.9 . . ?
H1A C1 H1B 106.7 . . ?
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 121.1(3) . . ?
C4 C3 H3A 107.1 . . ?
Al2 C3 H3A 107.1 . . ?
C4 C3 H3B 107.1 . . ?
Al2 C3 H3B 107.1 . . ?
H3A C3 H3B 106.8 . . ?
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 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C7 C8 C10 114.6(3) . . ?
C7 C8 H8A 108.6 . . ?
C10 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
C10 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C10 C9 111.0(3) . . ?
O1 C10 C8 110.8(3) . . ?
C9 C10 C8 114.1(3) . . ?
O1 C10 H10A 106.8 . . ?
C9 C10 H10A 106.8 . . ?
C8 C10 H10A 106.8 . . ?
N1 C11 C12 118.7(3) . . ?
N1 C11 Al1 118.6(2) . . ?
C12 C11 Al1 122.7(2) . . ?
C13 C12 C11 121.6(3) . . ?
C13 C12 H12A 119.2 . . ?
C11 C12 H12A 119.2 . . ?
C14 C13 C12 118.6(3) . . ?
C14 C13 H13A 120.7 . . ?
C12 C13 H13A 120.7 . . ?
C13 C14 C15 119.7(3) . . ?
C13 C14 H14A 120.1 . . ?
C15 C14 H14A 120.1 . . ?
N1 C15 C14 121.6(3) . . ?
N1 C15 C16 117.6(3) . . ?
C14 C15 C16 120.8(3) . . ?
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 . . ?
C18A C17A H17A 109.5 . . ?
C18A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C18A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C17A C18A C20 130.4(8) . . ?
C17A C18A H18A 104.7 . . ?
C20 C18A H18A 104.7 . . ?
C17A C18A H18B 104.7 . . ?
C20 C18A H18B 104.7 . . ?
H18A C18A H18B 105.7 . . ?
C18B C17B H17D 109.5 . . ?
C18B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C18B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C20 C18B C17B 109.7(5) . . ?
C20 C18B H18C 109.7 . . ?
C17B C18B H18C 109.7 . . ?
C20 C18B H18D 109.7 . . ?
C17B C18B H18D 109.7 . . ?
H18C C18B H18D 108.2 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C20 C19 112.4(3) . . ?
O2 C20 C18A 110.5(3) . . ?
C19 C20 C18A 117.1(4) . . ?
O2 C20 C18B 110.5(3) . . ?
C19 C20 C18B 117.1(4) . . ?
O2 C20 H20A 105.2 . . ?
C19 C20 H20A 105.2 . . ?
C18A C20 H20A 105.2 . . ?
N2 C21 C22 118.7(3) . . ?
N2 C21 Al1 120.1(2) . . ?
C22 C21 Al1 121.0(2) . . ?
C23 C22 C21 121.1(3) . . ?
C23 C22 H22A 119.5 . . ?
C21 C22 H22A 119.5 . . ?
C24 C23 C22 119.0(3) . . ?
C24 C23 H23A 120.5 . . ?
C22 C23 H23A 120.5 . . ?
C23 C24 C25 119.2(3) . . ?
C23 C24 H24A 120.4 . . ?
C25 C24 H24A 120.4 . . ?
N2 C25 C24 121.9(3) . . ?
N2 C25 C26 117.8(3) . . ?
C24 C25 C26 120.3(3) . . ?
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 . . ?
N3 C31 C32 119.2(3) . . ?
N3 C31 Al2 120.3(2) . . ?
C32 C31 Al2 120.3(2) . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32A 119.6 . . ?
C31 C32 H32A 119.6 . . ?
C34 C33 C32 118.8(3) . . ?
C34 C33 H33A 120.6 . . ?
C32 C33 H33A 120.6 . . ?
C33 C34 C35 119.7(3) . . ?
C33 C34 H34A 120.2 . . ?
C35 C34 H34A 120.2 . . ?
N3 C35 C34 121.7(3) . . ?
N3 C35 C36 117.7(3) . . ?
C34 C35 C36 120.6(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C41 C42 118.3(3) . . ?
N4 C41 Al2 119.2(2) . . ?
C42 C41 Al2 122.5(2) . . ?
C43 C42 C41 121.3(3) . . ?
C43 C42 H42A 119.3 . . ?
C41 C42 H42A 119.3 . . ?
C44 C43 C42 119.0(3) . . ?
C44 C43 H43A 120.5 . . ?
C42 C43 H43A 120.5 . . ?
C43 C44 C45 119.0(3) . . ?
C43 C44 H44A 120.5 . . ?
C45 C44 H44A 120.5 . . ?
N4 C45 C44 122.3(3) . . ?
N4 C45 C46 117.2(3) . . ?
C44 C45 C46 120.5(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C7S C2S C3S 116.8(5) . . ?
C7S C2S C1S 122.4(6) . . ?
C3S C2S C1S 120.8(6) . . ?
C4S C3S C2S 120.8(5) . . ?
C4S C3S H3SA 119.6 . . ?
C2S C3S H3SA 119.6 . . ?
C3S C4S C5S 124.2(5) . . ?
C3S C4S H4SA 117.9 . . ?
C5S C4S H4SA 117.9 . . ?
C4S C5S C6S 116.2(5) . . ?
C4S C5S H5SA 121.9 . . ?
C6S C5S H5SA 121.9 . . ?
C5S C6S C7S 121.5(5) . . ?
C5S C6S H6SA 119.2 . . ?
C7S C6S H6SA 119.2 . . ?
C2S C7S C6S 120.4(5) . . ?
C2S C7S H7SA 119.8 . . ?
C6S C7S H7SA 119.8 . . ?
C2T C1T H1TA 109.5 . . ?
C2T C1T H1TB 109.5 . . ?
H1TA C1T H1TB 109.5 . . ?
C2T C1T H1TC 109.5 . . ?
H1TA C1T H1TC 109.5 . . ?
H1TB C1T H1TC 109.5 . . ?
C3T C2T C7T 116.5(5) . . ?
C3T C2T C1T 123.0(5) . . ?
C7T C2T C1T 120.6(5) . . ?
C2T C3T C4T 121.0(5) . . ?
C2T C3T H3TA 119.5 . . ?
C4T C3T H3TA 119.5 . . ?
C5T C4T C3T 120.7(5) . . ?
C5T C4T H4TA 119.7 . . ?
C3T C4T H4TA 119.7 . . ?
C6T C5T C4T 118.0(6) . . ?
C6T C5T H5TA 121.0 . . ?
C4T C5T H5TA 121.0 . . ?
C5T C6T C7T 122.2(6) . . ?
C5T C6T H6TA 118.9 . . ?
C7T C6T H6TA 118.9 . . ?
C6T C7T C2T 121.6(5) . . ?
C6T C7T H7TA 119.2 . . ?
C2T C7T H7TA 119.2 . . ?

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1503083'
_audit_update_record             
;
2016-09-07 deposited with the CCDC.
2016-12-07 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2014/7

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Raul Garcia-Rodriguez'
_cambridge_user_crsid            rg587
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             RG183
_cambridge_data_id               DW_B2_0041
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H40 Al2 Li2 N4 O2, C7 H8'
_chemical_formula_sum            'C37 H48 Al2 Li2 N4 O2'
_chemical_formula_weight         648.63

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'
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'
Li Li 0.0008 0.0003 '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      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                   10.1776(3)
_cell_length_b                   11.8188(3)
_cell_length_c                   17.6040(4)
_cell_angle_alpha                101.3610(10)
_cell_angle_beta                 103.4700(10)
_cell_angle_gamma                104.6330(10)
_cell_volume                     1917.43(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9890
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      66.56

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_F_000             692
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.950
_shelx_estimated_absorpt_T_min   0.818
_shelx_estimated_absorpt_T_max   0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6741
_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            61133
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.682
_diffrn_reflns_theta_max         66.758
_diffrn_reflns_theta_full        66.758
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6764
_reflns_number_gt                5933
_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.
;

_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_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)+(0.0500P)²+0.8871P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6764
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.1025
_refine_ls_wR_factor_gt          0.0979
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.043

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 0.98211(5) 0.23277(4) 0.51890(3) 0.02227(11) Uani 1 1 d . . . . .
Al2 Al 1.05859(5) 0.80343(4) 0.04597(3) 0.02320(12) Uani 1 1 d . . . . .
Li1 Li 0.8604(3) -0.0441(2) 0.47691(16) 0.0276(5) Uani 1 1 d . . . . .
Li2 Li 1.0645(3) 0.9845(2) -0.05695(15) 0.0270(5) Uani 1 1 d . . . . .
O1 O 0.99273(11) 0.10581(9) 0.55988(6) 0.0247(2) Uani 1 1 d . . . . .
O2 O 1.10844(10) 0.96481(9) 0.05579(6) 0.0240(2) Uani 1 1 d . . . . .
N1 N 1.22698(13) 0.18374(11) 0.48084(8) 0.0268(3) Uani 1 1 d . . . . .
N2 N 0.75621(13) 0.03246(11) 0.39943(8) 0.0280(3) Uani 1 1 d . . . . .
N3 N 1.02458(14) 0.81048(11) -0.12103(7) 0.0268(3) Uani 1 1 d . . . . .
N4 N 0.81093(14) 0.86287(11) 0.07165(8) 0.0268(3) Uani 1 1 d . . . . .
C1 C 0.95513(18) 0.36772(14) 0.59385(10) 0.0333(4) Uani 1 1 d . . . . .
H1A H 1.0211 0.3836 0.6487 0.040 Uiso 1 1 calc R U . . .
H1B H 0.9805 0.4421 0.5755 0.040 Uiso 1 1 calc R U . . .
C2 C 0.80280(19) 0.34224(16) 0.59941(11) 0.0382(4) Uani 1 1 d . . . . .
H2A H 0.7374 0.3315 0.5461 0.057 Uiso 1 1 calc R U . . .
H2B H 0.7973 0.4108 0.6388 0.057 Uiso 1 1 calc R U . . .
H2C H 0.7763 0.2681 0.6169 0.057 Uiso 1 1 calc R U . . .
C3 C 1.19786(19) 0.75217(17) 0.11902(11) 0.0379(4) Uani 1 1 d . . . . .
H3A H 1.1808 0.6642 0.0968 0.045 Uiso 1 1 calc R U . . .
H3B H 1.2947 0.7958 0.1190 0.045 Uiso 1 1 calc R U . . .
C4 C 1.1931(2) 0.7750(2) 0.20652(13) 0.0619(6) Uani 1 1 d . . . . .
H4A H 1.2200 0.8626 0.2312 0.093 Uiso 1 1 calc R U . . .
H4B H 1.2598 0.7414 0.2373 0.093 Uiso 1 1 calc R U . . .
H4C H 1.0966 0.7356 0.2073 0.093 Uiso 1 1 calc R U . . .
C10 C 0.9989(2) 0.11023(17) 0.64234(10) 0.0409(4) Uani 1 1 d . . . . .
H10A H 1.0775 0.1811 0.6784 0.061 Uiso 1 1 calc R U . . .
H10B H 1.0143 0.0361 0.6540 0.061 Uiso 1 1 calc R U . . .
H10C H 0.9091 0.1165 0.6512 0.061 Uiso 1 1 calc R U . . .
C11 C 1.16051(16) 0.27140(13) 0.48503(9) 0.0241(3) Uani 1 1 d . . . . .
C12 C 1.21690(18) 0.37547(15) 0.46252(10) 0.0331(4) Uani 1 1 d . . . . .
H12 H 1.1731 0.4376 0.4660 0.040 Uiso 1 1 calc R U . . .
C13 C 1.33522(19) 0.39016(16) 0.43518(12) 0.0418(4) Uani 1 1 d . . . . .
H13 H 1.3722 0.4614 0.4197 0.050 Uiso 1 1 calc R U . . .
C14 C 1.39855(19) 0.30010(17) 0.43075(12) 0.0412(4) Uani 1 1 d . . . . .
H14 H 1.4796 0.3078 0.4117 0.049 Uiso 1 1 calc R U . . .
C15 C 1.34233(17) 0.19798(15) 0.45442(11) 0.0342(4) Uani 1 1 d . . . . .
C16 C 1.4078(2) 0.09702(19) 0.45164(16) 0.0550(6) Uani 1 1 d . . . . .
H16A H 1.4050 0.0661 0.4992 0.082 Uiso 1 1 calc R U . . .
H16B H 1.5067 0.1280 0.4518 0.082 Uiso 1 1 calc R U . . .
H16C H 1.3542 0.0312 0.4021 0.082 Uiso 1 1 calc R U . . .
C20 C 1.23661(18) 1.04822(15) 0.11255(11) 0.0374(4) Uani 1 1 d . . . . .
H20A H 1.2399 1.0400 0.1672 0.056 Uiso 1 1 calc R U . . .
H20B H 1.2398 1.1313 0.1111 0.056 Uiso 1 1 calc R U . . .
H20C H 1.3184 1.0307 0.0984 0.056 Uiso 1 1 calc R U . . .
C21 C 0.81135(16) 0.15604(13) 0.41952(9) 0.0251(3) Uani 1 1 d . . . . .
C22 C 0.74553(18) 0.21902(15) 0.37117(10) 0.0335(4) Uani 1 1 d . . . . .
H22 H 0.7826 0.3050 0.3844 0.040 Uiso 1 1 calc R U . . .
C23 C 0.62760(19) 0.15814(17) 0.30459(11) 0.0404(4) Uani 1 1 d . . . . .
H23 H 0.5833 0.2016 0.2723 0.049 Uiso 1 1 calc R U . . .
C24 C 0.57541(19) 0.03356(17) 0.28588(11) 0.0405(4) Uani 1 1 d . . . . .
H24 H 0.4947 -0.0103 0.2402 0.049 Uiso 1 1 calc R U . . .
C25 C 0.64168(18) -0.02717(15) 0.33428(10) 0.0353(4) Uani 1 1 d . . . . .
C26 C 0.5886(2) -0.16334(18) 0.31707(14) 0.0595(6) Uani 1 1 d . . . . .
H26A H 0.6667 -0.1963 0.3132 0.089 Uiso 1 1 calc R U . . .
H26B H 0.5117 -0.1974 0.2657 0.089 Uiso 1 1 calc R U . . .
H26C H 0.5528 -0.1849 0.3611 0.089 Uiso 1 1 calc R U . . .
C31 C 1.02883(16) 0.73295(13) -0.07270(9) 0.0262(3) Uani 1 1 d . . . . .
C32 C 1.01058(19) 0.61125(15) -0.10858(11) 0.0363(4) Uani 1 1 d . . . . .
H32 H 1.0129 0.5564 -0.0758 0.044 Uiso 1 1 calc R U . . .
C33 C 0.9892(2) 0.56941(15) -0.19094(11) 0.0419(4) Uani 1 1 d . . . . .
H33 H 0.9778 0.4867 -0.2147 0.050 Uiso 1 1 calc R U . . .
C34 C 0.98469(19) 0.64930(16) -0.23792(10) 0.0378(4) Uani 1 1 d . . . . .
H34 H 0.9697 0.6225 -0.2947 0.045 Uiso 1 1 calc R U . . .
C35 C 1.00222(18) 0.76950(15) -0.20145(9) 0.0314(4) Uani 1 1 d . . . . .
C36 C 0.9969(2) 0.86006(17) -0.25029(11) 0.0459(5) Uani 1 1 d . . . . .
H36A H 1.0326 0.9424 -0.2136 0.069 Uiso 1 1 calc R U . . .
H36B H 0.8984 0.8441 -0.2827 0.069 Uiso 1 1 calc R U . . .
H36C H 1.0561 0.8528 -0.2865 0.069 Uiso 1 1 calc R U . . .
C41 C 0.87089(17) 0.77151(14) 0.07026(9) 0.0281(3) Uani 1 1 d . . . . .
C42 C 0.7985(2) 0.66443(17) 0.08466(13) 0.0463(5) Uani 1 1 d . . . . .
H42 H 0.8390 0.6003 0.0839 0.056 Uiso 1 1 calc R U . . .
C43 C 0.6691(2) 0.6502(2) 0.09993(16) 0.0602(6) Uani 1 1 d . . . . .
H43 H 0.6211 0.5772 0.1101 0.072 Uiso 1 1 calc R U . . .
C44 C 0.6110(2) 0.74307(19) 0.10015(14) 0.0508(5) Uani 1 1 d . . . . .
H44 H 0.5215 0.7350 0.1099 0.061 Uiso 1 1 calc R U . . .
C45 C 0.68422(18) 0.84875(16) 0.08602(10) 0.0349(4) Uani 1 1 d . . . . .
C46 C 0.6269(2) 0.95414(18) 0.08598(13) 0.0471(5) Uani 1 1 d . . . . .
H46A H 0.6791 1.0189 0.1363 0.071 Uiso 1 1 calc R U . . .
H46B H 0.5257 0.9274 0.0823 0.071 Uiso 1 1 calc R U . . .
H46C H 0.6383 0.9848 0.0393 0.071 Uiso 1 1 calc R U . . .
C1T C 0.6161(3) 0.2857(2) 0.11257(16) 0.0712(7) Uani 1 1 d . . . . .
H1T1 H 0.5408 0.2075 0.0876 0.107 Uiso 1 1 calc R U . . .
H1T2 H 0.7018 0.2728 0.1436 0.107 Uiso 1 1 calc R U . . .
H1T3 H 0.6376 0.3231 0.0701 0.107 Uiso 1 1 calc R U . . .
C2T C 0.5670(2) 0.36849(16) 0.16868(12) 0.0451(5) Uani 1 1 d . . . . .
C3T C 0.6560(2) 0.43537(18) 0.24476(13) 0.0522(5) Uani 1 1 d . . . . .
H3T H 0.7493 0.4299 0.2617 0.063 Uiso 1 1 calc R U . . .
C4T C 0.6118(3) 0.5098(2) 0.29653(16) 0.0739(7) Uani 1 1 d . . . . .
H4T H 0.6737 0.5551 0.3491 0.089 Uiso 1 1 calc R U . . .
C5T C 0.4748(4) 0.5182(2) 0.2711(2) 0.0876(10) Uani 1 1 d . . . . .
H5T H 0.4417 0.5688 0.3060 0.105 Uiso 1 1 calc R U . . .
C6T C 0.3883(3) 0.4513(3) 0.1940(2) 0.0806(8) Uani 1 1 d . . . . .
H6T H 0.2952 0.4569 0.1756 0.097 Uiso 1 1 calc R U . . .
C7T C 0.4338(2) 0.3784(2) 0.14441(16) 0.0589(6) Uani 1 1 d . . . . .
H7T H 0.3723 0.3331 0.0918 0.071 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 1.8043(10) . ?
Al1 C1 1.9802(16) . ?
Al1 C11 2.0133(16) . ?
Al1 C21 2.0163(16) . ?
Al1 Li1 3.059(2) 2_756 ?
Al1 Li1 3.060(3) . ?
Al2 O2 1.8071(10) . ?
Al2 C3 1.9802(17) . ?
Al2 C31 2.0105(16) . ?
Al2 C41 2.0136(16) . ?
Al2 Li2 3.063(2) . ?
Al2 Li2 3.065(2) 2_775 ?
Li1 O1 1.986(3) . ?
Li1 O1 2.000(3) 2_756 ?
Li1 N2 2.026(3) . ?
Li1 N1 2.029(3) 2_756 ?
Li1 Li1 2.630(5) 2_756 ?
Li1 Al1 3.059(2) 2_756 ?
Li2 O2 2.000(3) 2_775 ?
Li2 O2 2.004(3) . ?
Li2 N4 2.027(3) 2_775 ?
Li2 N3 2.030(3) . ?
Li2 Li2 2.656(5) 2_775 ?
Li2 Al2 3.065(2) 2_775 ?
O1 C10 1.4282(18) . ?
O1 Li1 2.000(3) 2_756 ?
O2 C20 1.4236(18) . ?
O2 Li2 2.000(3) 2_775 ?
N1 C15 1.345(2) . ?
N1 C11 1.3725(19) . ?
N1 Li1 2.029(3) 2_756 ?
N2 C25 1.347(2) . ?
N2 C21 1.3650(19) . ?
N3 C35 1.347(2) . ?
N3 C31 1.3696(19) . ?
N4 C45 1.347(2) . ?
N4 C41 1.367(2) . ?
N4 Li2 2.027(3) 2_775 ?
C1 C2 1.533(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.525(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.393(2) . ?
C12 C13 1.382(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.504(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.401(2) . ?
C22 C23 1.381(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.505(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C31 C32 1.398(2) . ?
C32 C33 1.382(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.503(2) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C41 C42 1.397(2) . ?
C42 C43 1.380(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.372(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.384(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.503(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C1T C2T 1.509(3) . ?
C1T H1T1 0.9800 . ?
C1T H1T2 0.9800 . ?
C1T H1T3 0.9800 . ?
C2T C7T 1.366(3) . ?
C2T C3T 1.376(3) . ?
C3T C4T 1.371(3) . ?
C3T H3T 0.9500 . ?
C4T C5T 1.398(4) . ?
C4T H4T 0.9500 . ?
C5T C6T 1.383(4) . ?
C5T H5T 0.9500 . ?
C6T C7T 1.347(4) . ?
C6T H6T 0.9500 . ?
C7T H7T 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
O1 Al1 C1 113.81(6) . . ?
O1 Al1 C11 102.31(6) . . ?
C1 Al1 C11 116.59(7) . . ?
O1 Al1 C21 102.31(6) . . ?
C1 Al1 C21 111.02(7) . . ?
C11 Al1 C21 109.58(6) . . ?
O1 Al1 Li1 38.71(6) . 2_756 ?
C1 Al1 Li1 139.85(7) . 2_756 ?
C11 Al1 Li1 64.94(6) . 2_756 ?
C21 Al1 Li1 104.81(7) . 2_756 ?
O1 Al1 Li1 38.23(6) . . ?
C1 Al1 Li1 133.44(7) . . ?
C11 Al1 Li1 107.34(6) . . ?
C21 Al1 Li1 64.78(7) . . ?
Li1 Al1 Li1 50.90(9) 2_756 . ?
O2 Al2 C3 114.62(7) . . ?
O2 Al2 C31 102.37(6) . . ?
C3 Al2 C31 113.96(7) . . ?
O2 Al2 C41 102.17(6) . . ?
C3 Al2 C41 112.24(7) . . ?
C31 Al2 C41 110.47(7) . . ?
O2 Al2 Li2 38.76(6) . . ?
C3 Al2 Li2 137.58(7) . . ?
C31 Al2 Li2 64.56(6) . . ?
C41 Al2 Li2 106.82(7) . . ?
O2 Al2 Li2 38.58(6) . 2_775 ?
C3 Al2 Li2 136.94(8) . 2_775 ?
C31 Al2 Li2 106.18(6) . 2_775 ?
C41 Al2 Li2 64.74(7) . 2_775 ?
Li2 Al2 Li2 51.37(8) . 2_775 ?
O1 Li1 O1 97.46(12) . 2_756 ?
O1 Li1 N2 99.21(11) . . ?
O1 Li1 N2 114.26(13) 2_756 . ?
O1 Li1 N1 116.40(14) . 2_756 ?
O1 Li1 N1 99.16(11) 2_756 2_756 ?
N2 Li1 N1 127.09(14) . 2_756 ?
O1 Li1 Li1 48.95(9) . 2_756 ?
O1 Li1 Li1 48.51(9) 2_756 2_756 ?
N2 Li1 Li1 115.68(16) . 2_756 ?
N1 Li1 Li1 117.19(16) 2_756 2_756 ?
O1 Li1 Al1 105.24(10) . 2_756 ?
O1 Li1 Al1 34.34(5) 2_756 2_756 ?
N2 Li1 Al1 141.76(12) . 2_756 ?
N1 Li1 Al1 65.62(7) 2_756 2_756 ?
Li1 Li1 Al1 64.57(10) 2_756 2_756 ?
O1 Li1 Al1 34.20(5) . . ?
O1 Li1 Al1 104.84(10) 2_756 . ?
N2 Li1 Al1 65.62(7) . . ?
N1 Li1 Al1 143.65(12) 2_756 . ?
Li1 Li1 Al1 64.53(10) 2_756 . ?
Al1 Li1 Al1 129.10(9) 2_756 . ?
O2 Li2 O2 96.88(11) 2_775 . ?
O2 Li2 N4 99.04(11) 2_775 2_775 ?
O2 Li2 N4 115.87(13) . 2_775 ?
O2 Li2 N3 114.96(13) 2_775 . ?
O2 Li2 N3 99.54(11) . . ?
N4 Li2 N3 127.14(14) 2_775 . ?
O2 Li2 Li2 48.50(9) 2_775 2_775 ?
O2 Li2 Li2 48.37(8) . 2_775 ?
N4 Li2 Li2 116.57(15) 2_775 2_775 ?
N3 Li2 Li2 116.28(16) . 2_775 ?
O2 Li2 Al2 104.60(10) 2_775 . ?
O2 Li2 Al2 34.37(5) . . ?
N4 Li2 Al2 143.38(12) 2_775 . ?
N3 Li2 Al2 65.81(7) . . ?
Li2 Li2 Al2 64.35(9) 2_775 . ?
O2 Li2 Al2 34.30(5) 2_775 2_775 ?
O2 Li2 Al2 104.43(10) . 2_775 ?
N4 Li2 Al2 65.51(7) 2_775 2_775 ?
N3 Li2 Al2 142.49(12) . 2_775 ?
Li2 Li2 Al2 64.28(9) 2_775 2_775 ?
Al2 Li2 Al2 128.63(8) . 2_775 ?
C10 O1 Al1 122.18(10) . . ?
C10 O1 Li1 116.21(13) . . ?
Al1 O1 Li1 107.56(9) . . ?
C10 O1 Li1 114.25(12) . 2_756 ?
Al1 O1 Li1 106.94(9) . 2_756 ?
Li1 O1 Li1 82.54(12) . 2_756 ?
C20 O2 Al2 122.44(10) . . ?
C20 O2 Li2 114.10(12) . 2_775 ?
Al2 O2 Li2 107.12(9) . 2_775 ?
C20 O2 Li2 116.12(12) . . ?
Al2 O2 Li2 106.87(8) . . ?
Li2 O2 Li2 83.12(11) 2_775 . ?
C15 N1 C11 120.39(13) . . ?
C15 N1 Li1 126.33(13) . 2_756 ?
C11 N1 Li1 113.20(12) . 2_756 ?
C25 N2 C21 120.53(13) . . ?
C25 N2 Li1 125.95(13) . . ?
C21 N2 Li1 113.51(12) . . ?
C35 N3 C31 120.38(13) . . ?
C35 N3 Li2 126.93(13) . . ?
C31 N3 Li2 112.62(12) . . ?
C45 N4 C41 120.31(13) . . ?
C45 N4 Li2 126.17(13) . 2_775 ?
C41 N4 Li2 113.42(12) . 2_775 ?
C2 C1 Al1 113.46(11) . . ?
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 114.81(13) . . ?
C4 C3 H3A 108.6 . . ?
Al2 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
Al2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.5 . . ?
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 . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 118.34(14) . . ?
N1 C11 Al1 115.89(10) . . ?
C12 C11 Al1 125.71(11) . . ?
C13 C12 C11 121.36(15) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C14 C13 C12 118.96(15) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 118.94(16) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
N1 C15 C14 121.99(15) . . ?
N1 C15 C16 116.64(15) . . ?
C14 C15 C16 121.37(16) . . ?
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 . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 C22 118.46(14) . . ?
N2 C21 Al1 116.09(10) . . ?
C22 C21 Al1 125.45(12) . . ?
C23 C22 C21 121.13(16) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C22 118.84(16) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C23 C24 C25 119.27(16) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
N2 C25 C24 121.77(16) . . ?
N2 C25 C26 116.63(15) . . ?
C24 C25 C26 121.60(16) . . ?
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 . . ?
N3 C31 C32 118.57(14) . . ?
N3 C31 Al2 116.88(10) . . ?
C32 C31 Al2 124.55(12) . . ?
C33 C32 C31 121.10(16) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C34 C33 C32 118.97(15) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C33 C34 C35 119.19(15) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
N3 C35 C34 121.79(15) . . ?
N3 C35 C36 117.00(14) . . ?
C34 C35 C36 121.21(15) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C41 C42 118.53(15) . . ?
N4 C41 Al2 116.18(11) . . ?
C42 C41 Al2 125.28(12) . . ?
C43 C42 C41 121.21(17) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C44 C43 C42 118.88(17) . . ?
C44 C43 H43 120.6 . . ?
C42 C43 H43 120.6 . . ?
C43 C44 C45 119.21(17) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
N4 C45 C44 121.84(16) . . ?
N4 C45 C46 116.33(15) . . ?
C44 C45 C46 121.84(16) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
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 . . ?
C7T C2T C3T 119.1(2) . . ?
C7T C2T C1T 120.3(2) . . ?
C3T C2T C1T 120.5(2) . . ?
C4T C3T C2T 121.0(2) . . ?
C4T C3T H3T 119.5 . . ?
C2T C3T H3T 119.5 . . ?
C3T C4T C5T 119.2(3) . . ?
C3T C4T H4T 120.4 . . ?
C5T C4T H4T 120.4 . . ?
C6T C5T C4T 118.6(3) . . ?
C6T C5T H5T 120.7 . . ?
C4T C5T H5T 120.7 . . ?
C7T C6T C5T 121.0(3) . . ?
C7T C6T H6T 119.5 . . ?
C5T C6T H6T 119.5 . . ?
C6T C7T C2T 121.0(2) . . ?
C6T C7T H7T 119.5 . . ?
C2T C7T H7T 119.5 . . ?

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
C1 Al1 O1 C10 -7.41(14) . . . . ?
C11 Al1 O1 C10 119.25(13) . . . . ?
C21 Al1 O1 C10 -127.25(13) . . . . ?
Li1 Al1 O1 C10 134.34(16) 2_756 . . . ?
Li1 Al1 O1 C10 -138.29(16) . . . . ?
C1 Al1 O1 Li1 130.88(10) . . . . ?
C11 Al1 O1 Li1 -102.47(10) . . . . ?
C21 Al1 O1 Li1 11.03(10) . . . . ?
Li1 Al1 O1 Li1 -87.37(12) 2_756 . . . ?
C1 Al1 O1 Li1 -141.75(10) . . . 2_756 ?
C11 Al1 O1 Li1 -15.10(10) . . . 2_756 ?
C21 Al1 O1 Li1 98.40(10) . . . 2_756 ?
Li1 Al1 O1 Li1 87.37(12) . . . 2_756 ?
C3 Al2 O2 C20 -0.98(14) . . . . ?
C31 Al2 O2 C20 -124.89(12) . . . . ?
C41 Al2 O2 C20 120.68(12) . . . . ?
Li2 Al2 O2 C20 -137.55(15) . . . . ?
Li2 Al2 O2 C20 134.60(15) 2_775 . . . ?
C3 Al2 O2 Li2 -135.58(10) . . . 2_775 ?
C31 Al2 O2 Li2 100.50(10) . . . 2_775 ?
C41 Al2 O2 Li2 -13.93(10) . . . 2_775 ?
Li2 Al2 O2 Li2 87.85(12) . . . 2_775 ?
C3 Al2 O2 Li2 136.57(10) . . . . ?
C31 Al2 O2 Li2 12.65(10) . . . . ?
C41 Al2 O2 Li2 -101.78(10) . . . . ?
Li2 Al2 O2 Li2 -87.85(12) 2_775 . . . ?
C15 N1 C11 C12 -1.0(2) . . . . ?
Li1 N1 C11 C12 175.99(14) 2_756 . . . ?
C15 N1 C11 Al1 176.25(12) . . . . ?
Li1 N1 C11 Al1 -6.78(16) 2_756 . . . ?
N1 C11 C12 C13 1.1(2) . . . . ?
Al1 C11 C12 C13 -175.79(13) . . . . ?
C11 C12 C13 C14 -0.4(3) . . . . ?
C12 C13 C14 C15 -0.5(3) . . . . ?
C11 N1 C15 C14 0.1(3) . . . . ?
Li1 N1 C15 C14 -176.44(17) 2_756 . . . ?
C11 N1 C15 C16 -179.80(16) . . . . ?
Li1 N1 C15 C16 3.7(3) 2_756 . . . ?
C13 C14 C15 N1 0.7(3) . . . . ?
C13 C14 C15 C16 -179.44(19) . . . . ?
C25 N2 C21 C22 0.4(2) . . . . ?
Li1 N2 C21 C22 -178.53(13) . . . . ?
C25 N2 C21 Al1 179.68(12) . . . . ?
Li1 N2 C21 Al1 0.75(16) . . . . ?
N2 C21 C22 C23 0.0(2) . . . . ?
Al1 C21 C22 C23 -179.24(13) . . . . ?
C21 C22 C23 C24 -0.3(3) . . . . ?
C22 C23 C24 C25 0.3(3) . . . . ?
C21 N2 C25 C24 -0.4(2) . . . . ?
Li1 N2 C25 C24 178.39(16) . . . . ?
C21 N2 C25 C26 -179.95(17) . . . . ?
Li1 N2 C25 C26 -1.2(2) . . . . ?
C23 C24 C25 N2 0.0(3) . . . . ?
C23 C24 C25 C26 179.55(19) . . . . ?
C35 N3 C31 C32 0.5(2) . . . . ?
Li2 N3 C31 C32 -176.70(14) . . . . ?
C35 N3 C31 Al2 -178.69(11) . . . . ?
Li2 N3 C31 Al2 4.13(16) . . . . ?
N3 C31 C32 C33 0.2(3) . . . . ?
Al2 C31 C32 C33 179.33(14) . . . . ?
C31 C32 C33 C34 -0.6(3) . . . . ?
C32 C33 C34 C35 0.2(3) . . . . ?
C31 N3 C35 C34 -0.8(2) . . . . ?
Li2 N3 C35 C34 175.90(16) . . . . ?
C31 N3 C35 C36 179.09(15) . . . . ?
Li2 N3 C35 C36 -4.2(2) . . . . ?
C33 C34 C35 N3 0.5(3) . . . . ?
C33 C34 C35 C36 -179.45(17) . . . . ?
C45 N4 C41 C42 -0.5(2) . . . . ?
Li2 N4 C41 C42 176.22(15) 2_775 . . . ?
C45 N4 C41 Al2 178.86(12) . . . . ?
Li2 N4 C41 Al2 -4.40(16) 2_775 . . . ?
N4 C41 C42 C43 0.1(3) . . . . ?
Al2 C41 C42 C43 -179.23(17) . . . . ?
C41 C42 C43 C44 0.5(4) . . . . ?
C42 C43 C44 C45 -0.7(4) . . . . ?
C41 N4 C45 C44 0.3(3) . . . . ?
Li2 N4 C45 C44 -175.96(17) 2_775 . . . ?
C41 N4 C45 C46 -179.76(15) . . . . ?
Li2 N4 C45 C46 4.0(2) 2_775 . . . ?
C43 C44 C45 N4 0.3(3) . . . . ?
C43 C44 C45 C46 -179.6(2) . . . . ?
C7T C2T C3T C4T 1.0(3) . . . . ?
C1T C2T C3T C4T -179.2(2) . . . . ?
C2T C3T C4T C5T -0.5(3) . . . . ?
C3T C4T C5T C6T -0.3(4) . . . . ?
C4T C5T C6T C7T 0.7(4) . . . . ?
C5T C6T C7T C2T -0.2(4) . . . . ?
C3T C2T C7T C6T -0.6(3) . . . . ?
C1T C2T C7T C6T 179.6(2) . . . . ?

