# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_DW_B2_0295
_database_code_depnum_ccdc_archive 'CCDC 1897739'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2019-02-15 deposited with the CCDC.	2019-03-26 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Alex Plajer'
_cambridge_user_crsid            ajp233
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             AP-4
_cambridge_data_id               DW_B2_0295
#-------------------------------------------------------------------------------
# start Validation Reply Form
_vrf_PLAT097_DW_B2_0295          
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       1.39 eA-3  
RESPONSE: most problems in this structure arise from disordered toluene
molecules lying in layers between the Li/Al complexes. This
refinement does not model this region perfectly (hence residual electron
density) but it was difficult to define further toluene molecules 
with acceptable geometry. An alternative SQUEEZED version of the structure
is available - it has wR2 ca 15 %, indicating that the disorder is the 
principal reason for the relatively high R-factors. Some additional notes are
given in the _refine_special_details field of this CIF.
;
# end Validation Reply Form

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H58 Li2 N6 O2 Al2, 2.7(C7 H8)'
_chemical_formula_sum            'C72.93 H79.63 Al2 Li2 N6 O2'
_chemical_formula_weight         1140.05

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           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                   10.7764(4)
_cell_length_b                   11.6195(4)
_cell_length_c                   15.5555(6)
_cell_angle_alpha                72.5308(19)
_cell_angle_beta                 75.6187(18)
_cell_angle_gamma                68.8699(16)
_cell_volume                     1711.41(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9812
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      66.82

_exptl_crystal_description       lath
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_F_000             607
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.742
_shelx_estimated_absorpt_T_min   0.836
_shelx_estimated_absorpt_T_max   0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5477
_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            34421
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.016
_diffrn_reflns_theta_max         66.993
_diffrn_reflns_theta_full        66.993
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             5992
_reflns_number_gt                4995
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          
;
There are clearly two sites for toluene in the asymmetric unit, giving four
molecules per unit cell. One site is modelled as disordered over two components
(summing to one molecule), while the other has a common SOF refined with ADPs
constrained to a common value shared over all non-H atoms of all toluene
molecules. There are other peaks in this area in the residual electron density
but it is hard to model any further sensible molecules. The refinement results
in partial occupancy, and hence the model sums to a fractional toluene content.
A SQUEEZED version of the structure is also provided. It has wR2 ca 15%,
showing that this solvent disorder is the the principal reason for the high
R-factors in this case. SQUEEZE corrects for electron density correponding to
ca 3.5 toluene molecules.

The toluene molecules occupy layers in the ab planes and there appears to be
more than one orientation of those layers. The diffraction pattern
shows clear streaks along c* indicative of layer stacking disorder. It also
shows possible modulation peaks in the hk planes, but interpretation of these
was not attempted. This could be an interesting system for further
crystallographic study, but we were interested solely in the chemical
interpretation (which is clear).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1648P)²+4.7209P] 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         5992
_refine_ls_number_parameters     335
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.1029
_refine_ls_wR_factor_ref         0.3055
_refine_ls_wR_factor_gt          0.2911
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.393
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.117

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 0.27431(10) 0.59522(10) 0.61814(7) 0.0255(3) Uani 1 1 d . . . . .
Li1 Li 0.4401(7) 0.4118(6) 0.4901(4) 0.0278(13) Uani 1 1 d . . . . .
O1 O 0.3501(2) 0.5865(2) 0.50036(17) 0.0239(6) Uani 1 1 d . . . . .
N1 N 0.3684(3) 0.3168(3) 0.6129(2) 0.0259(7) Uani 1 1 d . . . . .
N2 N 0.4834(3) 0.3614(3) 0.3698(2) 0.0252(7) Uani 1 1 d . . . . .
N3 N 0.2318(3) 0.8166(3) 0.5252(2) 0.0295(7) Uani 1 1 d . . . . .
C1 C 0.0750(4) 0.6378(4) 0.6609(3) 0.0337(9) Uani 1 1 d . . . . .
H1A H 0.033093 0.727137 0.630260 0.040 Uiso 1 1 calc R U . . .
H1B H 0.041762 0.584576 0.638692 0.040 Uiso 1 1 calc R U . . .
C2 C 0.0223(5) 0.6229(5) 0.7626(4) 0.0512(12) Uani 1 1 d . . . . .
H2A H -0.075190 0.638059 0.773288 0.077 Uiso 1 1 calc R U . . .
H2B H 0.041639 0.684281 0.784713 0.077 Uiso 1 1 calc R U . . .
H2C H 0.066626 0.536655 0.795340 0.077 Uiso 1 1 calc R U . . .
C3 C 0.3316(4) 0.3999(4) 0.6688(2) 0.0271(8) Uani 1 1 d . . . . .
C4 C 0.3269(5) 0.3488(5) 0.7630(3) 0.0448(11) Uani 1 1 d . . . . .
H4 H 0.305666 0.404473 0.802146 0.054 Uiso 1 1 calc R U . . .
C5 C 0.3520(6) 0.2208(5) 0.8007(3) 0.0563(14) Uani 1 1 d . . . . .
H5 H 0.347470 0.188269 0.864855 0.068 Uiso 1 1 calc R U . . .
C6 C 0.3839(5) 0.1407(4) 0.7429(3) 0.0494(12) Uani 1 1 d . . . . .
H6 H 0.399833 0.052125 0.766917 0.059 Uiso 1 1 calc R U . . .
C7 C 0.3924(4) 0.1907(4) 0.6498(3) 0.0314(9) Uani 1 1 d . . . . .
C8 C 0.4310(5) 0.1063(4) 0.5843(3) 0.0421(10) Uani 1 1 d . . . . .
H8A H 0.480135 0.019722 0.613517 0.063 Uiso 1 1 calc R U . . .
H8B H 0.488589 0.138187 0.529546 0.063 Uiso 1 1 calc R U . . .
H8C H 0.349539 0.106205 0.567111 0.063 Uiso 1 1 calc R U . . .
C9 C 0.6078(4) 0.3610(4) 0.3216(3) 0.0282(8) Uani 1 1 d . . . . .
C10 C 0.6428(5) 0.3324(5) 0.2360(3) 0.0461(11) Uani 1 1 d . . . . .
H10 H 0.729063 0.331618 0.201417 0.055 Uiso 1 1 calc R U . . .
C11 C 0.5525(6) 0.3049(6) 0.2006(3) 0.0560(14) Uani 1 1 d . . . . .
H11 H 0.576446 0.286004 0.142234 0.067 Uiso 1 1 calc R U . . .
C12 C 0.4294(5) 0.3056(5) 0.2513(3) 0.0455(11) Uani 1 1 d . . . . .
H12 H 0.366830 0.286184 0.228800 0.055 Uiso 1 1 calc R U . . .
C13 C 0.3963(4) 0.3347(4) 0.3358(3) 0.0317(9) Uani 1 1 d . . . . .
C14 C 0.2613(4) 0.3389(4) 0.3929(3) 0.0409(10) Uani 1 1 d . . . . .
H14A H 0.196368 0.352459 0.353762 0.061 Uiso 1 1 calc R U . . .
H14B H 0.230998 0.408480 0.423993 0.061 Uiso 1 1 calc R U . . .
H14C H 0.268200 0.258308 0.438419 0.061 Uiso 1 1 calc R U . . .
C15 C 0.3189(4) 0.6801(3) 0.4192(3) 0.0256(8) Uani 1 1 d . . . . .
H15 H 0.403980 0.674464 0.374240 0.031 Uiso 1 1 calc R U . . .
C16 C 0.2658(3) 0.8126(3) 0.4381(3) 0.0262(8) Uani 1 1 d . . . . .
C17 C 0.2524(4) 0.9198(4) 0.3655(3) 0.0364(9) Uani 1 1 d . . . . .
H17 H 0.278987 0.912728 0.303889 0.044 Uiso 1 1 calc R U . . .
C18 C 0.1984(5) 1.0371(4) 0.3878(3) 0.0436(11) Uani 1 1 d . . . . .
H18 H 0.187611 1.112989 0.341024 0.052 Uiso 1 1 calc R U . . .
C19 C 0.1607(4) 1.0428(4) 0.4777(3) 0.0415(11) Uani 1 1 d . . . . .
H19 H 0.122425 1.122820 0.493188 0.050 Uiso 1 1 calc R U . . .
C20 C 0.1782(4) 0.9316(4) 0.5465(3) 0.0363(10) Uani 1 1 d . . . . .
C21 C 0.1384(5) 0.9356(4) 0.6442(4) 0.0497(12) Uani 1 1 d . . . . .
H21A H 0.079852 1.020903 0.649508 0.075 Uiso 1 1 calc R U . . .
H21B H 0.219121 0.914329 0.671248 0.075 Uiso 1 1 calc R U . . .
H21C H 0.089791 0.874023 0.676376 0.075 Uiso 1 1 calc R U . . .
C22 C 0.2154(4) 0.6652(3) 0.3749(3) 0.0304(9) Uani 1 1 d . . . . .
C23 C 0.2477(6) 0.6586(6) 0.2848(3) 0.0571(15) Uani 1 1 d . . . . .
H23 H 0.335178 0.657762 0.252388 0.069 Uiso 1 1 calc R U . . .
C24 C 0.1518(8) 0.6531(8) 0.2408(4) 0.087(2) Uani 1 1 d . . . . .
H24 H 0.174693 0.647788 0.178774 0.104 Uiso 1 1 calc R U . . .
C25 C 0.0249(7) 0.6554(6) 0.2870(4) 0.0679(18) Uani 1 1 d . . . . .
H25 H -0.040567 0.654026 0.256470 0.081 Uiso 1 1 calc R U . . .
C26 C -0.0073(5) 0.6596(4) 0.3774(4) 0.0492(12) Uani 1 1 d . . . . .
H26 H -0.094257 0.658762 0.409826 0.059 Uiso 1 1 calc R U . . .
C27 C 0.0875(4) 0.6652(4) 0.4217(3) 0.0390(10) Uani 1 1 d . . . . .
H27 H 0.064507 0.669046 0.484000 0.047 Uiso 1 1 calc R U . . .
C1S C 0.2537(15) 0.4762(13) 0.0091(10) 0.1023(13) Uiso 0.581(8) 1 d D U P A 1
H1S1 H 0.292832 0.536198 0.016348 0.153 Uiso 0.581(8) 1 calc R U P A 1
H1S2 H 0.180470 0.466069 0.059771 0.153 Uiso 0.581(8) 1 calc R U P A 1
H1S3 H 0.218204 0.508529 -0.048727 0.153 Uiso 0.581(8) 1 calc R U P A 1
C2S C 0.3584(10) 0.3523(9) 0.0088(9) 0.1023(13) Uiso 0.581(8) 1 d DG U P A 1
C3S C 0.4850(12) 0.3466(9) -0.0427(9) 0.1023(13) Uiso 0.581(8) 1 d DG U P A 1
H3S H 0.501970 0.421806 -0.081312 0.123 Uiso 0.581(8) 1 calc R U P A 1
C4S C 0.5868(9) 0.2310(11) -0.0378(10) 0.1023(13) Uiso 0.581(8) 1 d DG U P A 1
H4S H 0.673288 0.227094 -0.073073 0.123 Uiso 0.581(8) 1 calc R U P A 1
C5S C 0.5619(10) 0.1210(9) 0.0186(9) 0.1023(13) Uiso 0.581(8) 1 d DG U P A 1
H5S H 0.631499 0.041934 0.021973 0.123 Uiso 0.581(8) 1 calc R U P A 1
C6S C 0.4354(12) 0.1267(9) 0.0702(8) 0.1023(13) Uiso 0.581(8) 1 d DG U P A 1
H6S H 0.418392 0.051485 0.108781 0.123 Uiso 0.581(8) 1 calc R U P A 1
C7S C 0.3336(9) 0.2423(11) 0.0653(8) 0.1023(13) Uiso 0.581(8) 1 d DG U P A 1
H7S H 0.247072 0.246196 0.100544 0.123 Uiso 0.581(8) 1 calc R U P A 1
C1T C 0.294(2) 0.103(2) 0.1272(14) 0.1023(13) Uiso 0.419(8) 1 d . U P A 2
H1T1 H 0.336835 0.016664 0.117351 0.153 Uiso 0.419(8) 1 calc R U P A 2
H1T2 H 0.200686 0.133630 0.116386 0.153 Uiso 0.419(8) 1 calc R U P A 2
H1T3 H 0.295897 0.101656 0.190141 0.153 Uiso 0.419(8) 1 calc R U P A 2
C2T C 0.3723(15) 0.1919(14) 0.0602(11) 0.1023(13) Uiso 0.419(8) 1 d G U P A 2
C3T C 0.5073(16) 0.1386(11) 0.0272(12) 0.1023(13) Uiso 0.419(8) 1 d G U P A 2
H3T H 0.548877 0.049599 0.044657 0.123 Uiso 0.419(8) 1 calc R U P A 2
C4T C 0.5814(12) 0.2156(15) -0.0314(14) 0.1023(13) Uiso 0.419(8) 1 d G U P A 2
H4T H 0.673575 0.179215 -0.053969 0.123 Uiso 0.419(8) 1 calc R U P A 2
C5T C 0.5205(15) 0.3459(14) -0.0570(13) 0.1023(13) Uiso 0.419(8) 1 d G U P A 2
H5T H 0.571116 0.398523 -0.097060 0.123 Uiso 0.419(8) 1 calc R U P A 2
C6T C 0.3856(15) 0.3992(11) -0.0240(12) 0.1023(13) Uiso 0.419(8) 1 d G U P A 2
H6T H 0.343957 0.488215 -0.041526 0.123 Uiso 0.419(8) 1 calc R U P A 2
C7T C 0.3115(11) 0.3222(15) 0.0346(12) 0.1023(13) Uiso 0.419(8) 1 d G U P A 2
H7T H 0.219257 0.358601 0.057100 0.123 Uiso 0.419(8) 1 calc R U P A 2
C1U C 1.022(2) 0.3108(19) -0.0150(16) 0.1023(13) Uiso 0.352(7) 1 d D U P B 1
H1U1 H 1.061085 0.298457 -0.076844 0.153 Uiso 0.352(7) 1 calc R U P B 1
H1U2 H 1.088843 0.322804 0.011592 0.153 Uiso 0.352(7) 1 calc R U P B 1
H1U3 H 0.942206 0.385874 -0.017548 0.153 Uiso 0.352(7) 1 calc R U P B 1
C2U C 0.9843(15) 0.1991(12) 0.0414(10) 0.1023(13) Uiso 0.352(7) 1 d DG U P B 1
C3U C 0.8620(14) 0.1849(13) 0.0403(10) 0.1023(13) Uiso 0.352(7) 1 d DG U P B 1
H3U H 0.797785 0.251746 0.006857 0.123 Uiso 0.352(7) 1 calc R U P B 1
C4U C 0.8338(13) 0.0729(15) 0.0883(11) 0.1023(13) Uiso 0.352(7) 1 d DG U P B 1
H4U H 0.750258 0.063212 0.087550 0.123 Uiso 0.352(7) 1 calc R U P B 1
C5U C 0.9278(17) -0.0249(12) 0.1373(10) 0.1023(13) Uiso 0.352(7) 1 d DG U P B 1
H5U H 0.908532 -0.101425 0.170021 0.123 Uiso 0.352(7) 1 calc R U P B 1
C6U C 1.0501(15) -0.0107(13) 0.1383(10) 0.1023(13) Uiso 0.352(7) 1 d DG U P B 1
H6U H 1.114334 -0.077530 0.171800 0.123 Uiso 0.352(7) 1 calc R U P B 1
C7U C 1.0783(13) 0.1013(15) 0.0904(11) 0.1023(13) Uiso 0.352(7) 1 d DG U P B 1
H7U H 1.161863 0.111003 0.091107 0.123 Uiso 0.352(7) 1 calc R U P B 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.828(3) . ?
Al1 C1 2.005(4) . ?
Al1 C9 2.024(4) 2_666 ?
Al1 C3 2.077(4) . ?
Al1 Li1 3.105(7) 2_666 ?
Al1 Li1 3.120(6) . ?
Li1 O1 1.945(6) . ?
Li1 N1 2.020(7) . ?
Li1 N2 2.022(7) . ?
Li1 O1 2.309(7) 2_666 ?
Li1 C3 2.718(7) . ?
Li1 Li1 2.905(12) 2_666 ?
O1 C15 1.419(4) . ?
N1 C7 1.356(5) . ?
N1 C3 1.379(5) . ?
N2 C13 1.345(5) . ?
N2 C9 1.362(5) . ?
N3 C16 1.323(5) . ?
N3 C20 1.357(5) . ?
C1 C2 1.522(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.401(6) . ?
C4 C5 1.377(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.506(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.398(6) . ?
C10 C11 1.394(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.363(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.497(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.529(5) . ?
C15 C22 1.531(5) . ?
C15 H15 1.0000 . ?
C16 C17 1.398(5) . ?
C17 C18 1.389(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.370(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.394(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.483(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.376(7) . ?
C22 C27 1.389(6) . ?
C23 C24 1.403(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.372(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.374(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.395(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C1S C2S 1.475(14) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.3900 . ?
C2S C7S 1.3900 . ?
C3S C4S 1.3900 . ?
C3S H3S 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4S 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5S 0.9500 . ?
C6S C7S 1.3900 . ?
C6S H6S 0.9500 . ?
C7S H7S 0.9500 . ?
C1T C2T 1.55(2) . ?
C1T H1T1 0.9800 . ?
C1T H1T2 0.9800 . ?
C1T H1T3 0.9800 . ?
C2T C3T 1.3900 . ?
C2T C7T 1.3900 . ?
C3T C4T 1.3900 . ?
C3T H3T 0.9500 . ?
C4T C5T 1.3900 . ?
C4T H4T 0.9500 . ?
C5T C6T 1.3900 . ?
C5T H5T 0.9500 . ?
C6T C7T 1.3900 . ?
C6T H6T 0.9500 . ?
C7T H7T 0.9500 . ?
C1U C2U 1.464(15) . ?
C1U H1U1 0.9800 . ?
C1U H1U2 0.9800 . ?
C1U H1U3 0.9800 . ?
C2U C3U 1.3900 . ?
C2U C7U 1.3900 . ?
C3U C4U 1.3900 . ?
C3U H3U 0.9500 . ?
C4U C5U 1.3900 . ?
C4U H4U 0.9500 . ?
C5U C6U 1.3900 . ?
C5U H5U 0.9500 . ?
C6U C7U 1.3900 . ?
C6U H6U 0.9500 . ?
C7U H7U 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 122.66(16) . . ?
O1 Al1 C9 110.97(14) . 2_666 ?
C1 Al1 C9 120.67(17) . 2_666 ?
O1 Al1 C3 94.50(13) . . ?
C1 Al1 C3 99.85(16) . . ?
C9 Al1 C3 99.37(15) 2_666 . ?
O1 Al1 Li1 47.64(14) . 2_666 ?
C1 Al1 Li1 165.11(17) . 2_666 ?
C9 Al1 Li1 64.33(16) 2_666 2_666 ?
C3 Al1 Li1 92.72(15) . 2_666 ?
O1 Al1 Li1 35.45(14) . . ?
C1 Al1 Li1 125.26(17) . . ?
C9 Al1 Li1 112.78(16) 2_666 . ?
C3 Al1 Li1 59.06(15) . . ?
Li1 Al1 Li1 55.6(2) 2_666 . ?
O1 Li1 N1 100.9(3) . . ?
O1 Li1 N2 122.1(3) . . ?
N1 Li1 N2 126.8(3) . . ?
O1 Li1 O1 94.3(3) . 2_666 ?
N1 Li1 O1 107.3(3) . 2_666 ?
N2 Li1 O1 99.6(3) . 2_666 ?
O1 Li1 C3 74.0(2) . . ?
N1 Li1 C3 29.42(15) . . ?
N2 Li1 C3 155.2(3) . . ?
O1 Li1 C3 97.6(2) 2_666 . ?
O1 Li1 Li1 52.4(2) . 2_666 ?
N1 Li1 Li1 111.3(4) . 2_666 ?
N2 Li1 Li1 119.3(4) . 2_666 ?
O1 Li1 Li1 41.89(18) 2_666 2_666 ?
C3 Li1 Li1 85.4(3) . 2_666 ?
O1 Li1 Al1 105.8(3) . 2_666 ?
N1 Li1 Al1 134.7(3) . 2_666 ?
N2 Li1 Al1 64.66(19) . 2_666 ?
O1 Li1 Al1 35.81(11) 2_666 2_666 ?
C3 Li1 Al1 133.2(2) . 2_666 ?
Li1 Li1 Al1 62.5(2) 2_666 2_666 ?
O1 Li1 Al1 33.03(13) . . ?
N1 Li1 Al1 68.78(19) . . ?
N2 Li1 Al1 151.8(3) . . ?
O1 Li1 Al1 96.5(2) 2_666 . ?
C3 Li1 Al1 40.95(12) . . ?
Li1 Li1 Al1 61.9(2) 2_666 . ?
Al1 Li1 Al1 124.4(2) 2_666 . ?
C15 O1 Al1 128.0(2) . . ?
C15 O1 Li1 117.6(3) . . ?
Al1 O1 Li1 111.5(2) . . ?
C15 O1 Li1 102.7(2) . 2_666 ?
Al1 O1 Li1 96.55(18) . 2_666 ?
Li1 O1 Li1 85.7(3) . 2_666 ?
C7 N1 C3 120.0(3) . . ?
C7 N1 Li1 131.1(3) . . ?
C3 N1 Li1 104.6(3) . . ?
C13 N2 C9 120.8(3) . . ?
C13 N2 Li1 124.0(3) . . ?
C9 N2 Li1 115.2(3) . . ?
C16 N3 C20 118.6(3) . . ?
C2 C1 Al1 119.0(3) . . ?
C2 C1 H1A 107.6 . . ?
Al1 C1 H1A 107.6 . . ?
C2 C1 H1B 107.6 . . ?
Al1 C1 H1B 107.6 . . ?
H1A C1 H1B 107.0 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C4 117.8(4) . . ?
N1 C3 Al1 122.0(3) . . ?
C4 C3 Al1 120.0(3) . . ?
N1 C3 Li1 46.0(2) . . ?
C4 C3 Li1 155.0(3) . . ?
Al1 C3 Li1 79.99(17) . . ?
C5 C4 C3 122.3(4) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C4 C5 C6 118.2(4) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C7 C6 C5 119.5(4) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
N1 C7 C6 122.1(4) . . ?
N1 C7 C8 116.8(4) . . ?
C6 C7 C8 121.1(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 118.5(3) . . ?
N2 C9 Al1 115.8(2) . 2_666 ?
C10 C9 Al1 125.7(3) . 2_666 ?
C11 C10 C9 120.8(4) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 118.9(4) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C11 C12 C13 119.5(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
N2 C13 C12 121.6(4) . . ?
N2 C13 C14 117.2(4) . . ?
C12 C13 C14 121.2(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 C15 C16 110.3(3) . . ?
O1 C15 C22 114.1(3) . . ?
C16 C15 C22 108.2(3) . . ?
O1 C15 H15 108.0 . . ?
C16 C15 H15 108.0 . . ?
C22 C15 H15 108.0 . . ?
N3 C16 C17 124.2(4) . . ?
N3 C16 C15 115.7(3) . . ?
C17 C16 C15 120.0(4) . . ?
C18 C17 C16 116.9(4) . . ?
C18 C17 H17 121.6 . . ?
C16 C17 H17 121.6 . . ?
C19 C18 C17 119.5(4) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.4(4) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
N3 C20 C19 120.4(4) . . ?
N3 C20 C21 118.4(4) . . ?
C19 C20 C21 121.2(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 119.3(4) . . ?
C23 C22 C15 118.9(4) . . ?
C27 C22 C15 121.8(4) . . ?
C22 C23 C24 120.1(5) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.3(6) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.9(4) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 120.2(5) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C22 C27 C26 120.2(5) . . ?
C22 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C3S C2S C7S 120.0 . . ?
C3S C2S C1S 119.9(9) . . ?
C7S C2S C1S 119.9(9) . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C5S C6S C7S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C7S C6S H6S 120.0 . . ?
C6S C7S C2S 120.0 . . ?
C6S C7S H7S 120.0 . . ?
C2S C7S H7S 120.0 . . ?
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 . . ?
C3T C2T C7T 120.0 . . ?
C3T C2T C1T 118.3(13) . . ?
C7T C2T C1T 121.7(13) . . ?
C4T C3T C2T 120.0 . . ?
C4T C3T H3T 120.0 . . ?
C2T C3T H3T 120.0 . . ?
C5T C4T C3T 120.0 . . ?
C5T C4T H4T 120.0 . . ?
C3T C4T H4T 120.0 . . ?
C6T C5T C4T 120.0 . . ?
C6T C5T H5T 120.0 . . ?
C4T C5T H5T 120.0 . . ?
C7T C6T C5T 120.0 . . ?
C7T C6T H6T 120.0 . . ?
C5T C6T H6T 120.0 . . ?
C6T C7T C2T 120.0 . . ?
C6T C7T H7T 120.0 . . ?
C2T C7T H7T 120.0 . . ?
C2U C1U H1U1 109.5 . . ?
C2U C1U H1U2 109.5 . . ?
H1U1 C1U H1U2 109.5 . . ?
C2U C1U H1U3 109.5 . . ?
H1U1 C1U H1U3 109.5 . . ?
H1U2 C1U H1U3 109.5 . . ?
C1U C2U C3U 121.3(11) . . ?
C1U C2U C7U 118.5(11) . . ?
C3U C2U C7U 120.0 . . ?
C2U C3U C4U 120.0 . . ?
C2U C3U H3U 120.0 . . ?
C4U C3U H3U 120.0 . . ?
C3U C4U C5U 120.0 . . ?
C3U C4U H4U 120.0 . . ?
C5U C4U H4U 120.0 . . ?
C6U C5U C4U 120.0 . . ?
C6U C5U H5U 120.0 . . ?
C4U C5U H5U 120.0 . . ?
C5U C6U C7U 120.0 . . ?
C5U C6U H6U 120.0 . . ?
C7U C6U H6U 120.0 . . ?
C6U C7U C2U 120.0 . . ?
C6U C7U H7U 120.0 . . ?
C2U C7U H7U 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Al1 O1 C15 53.9(3) . . . . ?
C9 Al1 O1 C15 -99.5(3) 2_666 . . . ?
C3 Al1 O1 C15 158.6(3) . . . . ?
Li1 Al1 O1 C15 -111.8(3) 2_666 . . . ?
Li1 Al1 O1 C15 160.3(4) . . . . ?
C1 Al1 O1 Li1 -106.4(3) . . . . ?
C9 Al1 O1 Li1 100.2(3) 2_666 . . . ?
C3 Al1 O1 Li1 -1.6(3) . . . . ?
Li1 Al1 O1 Li1 87.9(3) 2_666 . . . ?
C1 Al1 O1 Li1 165.7(2) . . . 2_666 ?
C9 Al1 O1 Li1 12.2(2) 2_666 . . 2_666 ?
C3 Al1 O1 Li1 -89.58(19) . . . 2_666 ?
Li1 Al1 O1 Li1 -87.9(3) . . . 2_666 ?
C7 N1 C3 C4 3.1(5) . . . . ?
Li1 N1 C3 C4 -156.1(4) . . . . ?
C7 N1 C3 Al1 -173.6(3) . . . . ?
Li1 N1 C3 Al1 27.2(4) . . . . ?
C7 N1 C3 Li1 159.2(4) . . . . ?
N1 C3 C4 C5 -2.8(7) . . . . ?
Al1 C3 C4 C5 174.0(4) . . . . ?
Li1 C3 C4 C5 -46.3(11) . . . . ?
C3 C4 C5 C6 0.5(8) . . . . ?
C4 C5 C6 C7 1.4(8) . . . . ?
C3 N1 C7 C6 -1.3(6) . . . . ?
Li1 N1 C7 C6 151.5(4) . . . . ?
C3 N1 C7 C8 179.5(3) . . . . ?
Li1 N1 C7 C8 -27.6(6) . . . . ?
C5 C6 C7 N1 -1.0(7) . . . . ?
C5 C6 C7 C8 178.1(5) . . . . ?
C13 N2 C9 C10 0.1(6) . . . . ?
Li1 N2 C9 C10 -177.3(4) . . . . ?
C13 N2 C9 Al1 179.4(3) . . . 2_666 ?
Li1 N2 C9 Al1 2.0(4) . . . 2_666 ?
N2 C9 C10 C11 0.0(7) . . . . ?
Al1 C9 C10 C11 -179.3(4) 2_666 . . . ?
C9 C10 C11 C12 -0.4(8) . . . . ?
C10 C11 C12 C13 0.7(8) . . . . ?
C9 N2 C13 C12 0.2(6) . . . . ?
Li1 N2 C13 C12 177.4(4) . . . . ?
C9 N2 C13 C14 -179.3(3) . . . . ?
Li1 N2 C13 C14 -2.1(5) . . . . ?
C11 C12 C13 N2 -0.6(7) . . . . ?
C11 C12 C13 C14 178.9(5) . . . . ?
Al1 O1 C15 C16 28.1(4) . . . . ?
Li1 O1 C15 C16 -172.6(3) . . . . ?
Li1 O1 C15 C16 -80.8(3) 2_666 . . . ?
Al1 O1 C15 C22 -93.9(3) . . . . ?
Li1 O1 C15 C22 65.3(4) . . . . ?
Li1 O1 C15 C22 157.1(3) 2_666 . . . ?
C20 N3 C16 C17 1.2(5) . . . . ?
C20 N3 C16 C15 -177.1(3) . . . . ?
O1 C15 C16 N3 -13.6(4) . . . . ?
C22 C15 C16 N3 111.9(3) . . . . ?
O1 C15 C16 C17 168.1(3) . . . . ?
C22 C15 C16 C17 -66.4(4) . . . . ?
N3 C16 C17 C18 -0.7(6) . . . . ?
C15 C16 C17 C18 177.5(3) . . . . ?
C16 C17 C18 C19 -0.4(6) . . . . ?
C17 C18 C19 C20 0.9(7) . . . . ?
C16 N3 C20 C19 -0.5(6) . . . . ?
C16 N3 C20 C21 179.1(4) . . . . ?
C18 C19 C20 N3 -0.5(6) . . . . ?
C18 C19 C20 C21 179.9(4) . . . . ?
O1 C15 C22 C23 -125.6(4) . . . . ?
C16 C15 C22 C23 111.2(4) . . . . ?
O1 C15 C22 C27 58.0(5) . . . . ?
C16 C15 C22 C27 -65.2(4) . . . . ?
C27 C22 C23 C24 0.6(8) . . . . ?
C15 C22 C23 C24 -175.9(5) . . . . ?
C22 C23 C24 C25 0.6(10) . . . . ?
C23 C24 C25 C26 -1.7(10) . . . . ?
C24 C25 C26 C27 1.8(8) . . . . ?
C23 C22 C27 C26 -0.5(6) . . . . ?
C15 C22 C27 C26 175.9(4) . . . . ?
C25 C26 C27 C22 -0.7(7) . . . . ?
C7S C2S C3S C4S 0.0 . . . . ?
C1S C2S C3S C4S 175.3(13) . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C3S C4S C5S C6S 0.0 . . . . ?
C4S C5S C6S C7S 0.0 . . . . ?
C5S C6S C7S C2S 0.0 . . . . ?
C3S C2S C7S C6S 0.0 . . . . ?
C1S C2S C7S C6S -175.3(13) . . . . ?
C7T C2T C3T C4T 0.0 . . . . ?
C1T C2T C3T C4T -178.6(17) . . . . ?
C2T C3T C4T C5T 0.0 . . . . ?
C3T C4T C5T C6T 0.0 . . . . ?
C4T C5T C6T C7T 0.0 . . . . ?
C5T C6T C7T C2T 0.0 . . . . ?
C3T C2T C7T C6T 0.0 . . . . ?
C1T C2T C7T C6T 178.6(17) . . . . ?
C1U C2U C3U C4U 174.3(18) . . . . ?
C7U C2U C3U C4U 0.0 . . . . ?
C2U C3U C4U C5U 0.0 . . . . ?
C3U C4U C5U C6U 0.0 . . . . ?
C4U C5U C6U C7U 0.0 . . . . ?
C5U C6U C7U C2U 0.0 . . . . ?
C1U C2U C7U C6U -174.4(18) . . . . ?
C3U C2U C7U C6U 0.0 . . . . ?


####################################################################### 
# 
# 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_DW_B2_0295_sq
_database_code_depnum_ccdc_archive 'CCDC 1897741'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2019-02-15 deposited with the CCDC.	2019-03-26 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Alex Plajer'
_cambridge_user_crsid            ajp233
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             AP-4
_cambridge_data_id               DW_B2_0295
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H58 Li2 N6 O2 Al2, 4(C7 H8)'
_chemical_formula_sum            'C82 H90 Al2 Li2 N6 O2'
_chemical_formula_weight         1259.43
# four molecules of toluene in the unit cell are omitted and handled by SQUEEZE
# these are included in the empirical formula, formula weight and F(000)

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           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                   10.7764(4)
_cell_length_b                   11.6195(4)
_cell_length_c                   15.5555(6)
_cell_angle_alpha                72.5308(19)
_cell_angle_beta                 75.6187(18)
_cell_angle_gamma                68.8699(16)
_cell_volume                     1711.41(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9812
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      66.82

_exptl_crystal_description       lath
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.790
_shelx_estimated_absorpt_T_min   0.827
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5477
_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            34421
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.016
_diffrn_reflns_theta_max         66.993
_diffrn_reflns_theta_full        66.993
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             5992
_reflns_number_gt                4995
_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.

Structure factors included contributions from the .fab file.

_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;

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

_refine_special_details          SQUEEZE

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0687P)²+1.3001P] 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         5992
_refine_ls_number_parameters     302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1550
_refine_ls_wR_factor_gt          0.1466
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.047

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.77426(6) 0.59525(6) 0.61814(4) 0.02583(17) Uani 1 1 d . . . . .
Li1 Li 0.9394(4) 0.4120(3) 0.4899(2) 0.0278(7) Uani 1 1 d . . . . .
O1 O 0.84991(13) 0.58620(12) 0.50054(9) 0.0240(3) Uani 1 1 d . . . . .
N1 N 0.86834(16) 0.31658(15) 0.61312(12) 0.0257(4) Uani 1 1 d . . . . .
N2 N 0.98382(17) 0.36108(15) 0.37000(11) 0.0253(4) Uani 1 1 d . . . . .
N3 N 0.73191(17) 0.81648(15) 0.52543(13) 0.0294(4) Uani 1 1 d . . . . .
C1 C 0.5756(2) 0.6376(2) 0.66094(16) 0.0335(5) Uani 1 1 d . . . . .
H1A H 0.533525 0.726759 0.630168 0.040 Uiso 1 1 calc R U . . .
H1B H 0.542392 0.584027 0.638994 0.040 Uiso 1 1 calc R U . . .
C2 C 0.5229(3) 0.6229(3) 0.76313(19) 0.0522(7) Uani 1 1 d . . . . .
H2A H 0.425308 0.638683 0.773913 0.078 Uiso 1 1 calc R U . . .
H2B H 0.542955 0.684021 0.785088 0.078 Uiso 1 1 calc R U . . .
H2C H 0.566802 0.536560 0.795910 0.078 Uiso 1 1 calc R U . . .
C3 C 0.8317(2) 0.4002(2) 0.66893(14) 0.0272(4) Uani 1 1 d . . . . .
C4 C 0.8274(3) 0.3490(2) 0.76278(17) 0.0453(6) Uani 1 1 d . . . . .
H4 H 0.806848 0.404427 0.801983 0.054 Uiso 1 1 calc R U . . .
C5 C 0.8519(3) 0.2211(3) 0.80040(18) 0.0579(8) Uani 1 1 d . . . . .
H5 H 0.847339 0.188672 0.864517 0.069 Uiso 1 1 calc R U . . .
C6 C 0.8834(3) 0.1408(2) 0.74266(18) 0.0486(6) Uani 1 1 d . . . . .
H6 H 0.898733 0.052318 0.766789 0.058 Uiso 1 1 calc R U . . .
C7 C 0.8923(2) 0.1906(2) 0.64973(15) 0.0316(5) Uani 1 1 d . . . . .
C8 C 0.9308(3) 0.1064(2) 0.58432(18) 0.0424(6) Uani 1 1 d . . . . .
H8A H 0.980005 0.019853 0.613504 0.064 Uiso 1 1 calc R U . . .
H8B H 0.988110 0.138373 0.529508 0.064 Uiso 1 1 calc R U . . .
H8C H 0.849186 0.106198 0.567307 0.064 Uiso 1 1 calc R U . . .
C9 C 1.1078(2) 0.3610(2) 0.32155(14) 0.0288(5) Uani 1 1 d . . . . .
C10 C 1.1423(3) 0.3326(3) 0.23577(17) 0.0460(6) Uani 1 1 d . . . . .
H10 H 1.228512 0.332182 0.201103 0.055 Uiso 1 1 calc R U . . .
C11 C 1.0528(3) 0.3051(3) 0.20052(18) 0.0544(7) Uani 1 1 d . . . . .
H11 H 1.076771 0.286366 0.142071 0.065 Uiso 1 1 calc R U . . .
C12 C 0.9296(3) 0.3055(3) 0.25125(17) 0.0462(6) Uani 1 1 d . . . . .
H12 H 0.867218 0.285923 0.228640 0.055 Uiso 1 1 calc R U . . .
C13 C 0.8958(2) 0.3346(2) 0.33599(15) 0.0314(5) Uani 1 1 d . . . . .
C14 C 0.7614(2) 0.3386(2) 0.39282(17) 0.0411(6) Uani 1 1 d . . . . .
H14A H 0.697865 0.346791 0.354247 0.062 Uiso 1 1 calc R U . . .
H14B H 0.728444 0.411437 0.420841 0.062 Uiso 1 1 calc R U . . .
H14C H 0.769480 0.260188 0.440730 0.062 Uiso 1 1 calc R U . . .
C15 C 0.8187(2) 0.68007(18) 0.41934(14) 0.0257(4) Uani 1 1 d . . . . .
H15 H 0.903805 0.674399 0.374383 0.031 Uiso 1 1 calc R U . . .
C16 C 0.76560(19) 0.81238(18) 0.43806(15) 0.0259(4) Uani 1 1 d . . . . .
C17 C 0.7523(2) 0.9196(2) 0.36596(17) 0.0363(5) Uani 1 1 d . . . . .
H17 H 0.779133 0.912590 0.304306 0.044 Uiso 1 1 calc R U . . .
C18 C 0.6987(3) 1.0365(2) 0.38776(19) 0.0440(6) Uani 1 1 d . . . . .
H18 H 0.688298 1.112226 0.340878 0.053 Uiso 1 1 calc R U . . .
C19 C 0.6605(2) 1.0424(2) 0.47791(19) 0.0419(6) Uani 1 1 d . . . . .
H19 H 0.622043 1.122529 0.493386 0.050 Uiso 1 1 calc R U . . .
C20 C 0.6781(2) 0.9318(2) 0.54632(17) 0.0367(5) Uani 1 1 d . . . . .
C21 C 0.6386(3) 0.9356(2) 0.64429(19) 0.0496(7) Uani 1 1 d . . . . .
H21A H 0.579601 1.020813 0.649704 0.074 Uiso 1 1 calc R U . . .
H21B H 0.719433 0.914967 0.671079 0.074 Uiso 1 1 calc R U . . .
H21C H 0.590590 0.873677 0.676651 0.074 Uiso 1 1 calc R U . . .
C22 C 0.7153(2) 0.66484(18) 0.37498(15) 0.0301(5) Uani 1 1 d . . . . .
C23 C 0.7472(3) 0.6589(3) 0.28448(18) 0.0570(8) Uani 1 1 d . . . . .
H23 H 0.834501 0.658522 0.251993 0.068 Uiso 1 1 calc R U . . .
C24 C 0.6519(4) 0.6536(4) 0.2404(2) 0.0843(13) Uani 1 1 d . . . . .
H24 H 0.674715 0.648288 0.178347 0.101 Uiso 1 1 calc R U . . .
C25 C 0.5244(3) 0.6560(3) 0.2873(2) 0.0680(10) Uani 1 1 d . . . . .
H25 H 0.458591 0.654970 0.256874 0.082 Uiso 1 1 calc R U . . .
C26 C 0.4924(3) 0.6598(2) 0.3778(2) 0.0488(7) Uani 1 1 d . . . . .
H26 H 0.405460 0.658963 0.410332 0.059 Uiso 1 1 calc R U . . .
C27 C 0.5877(2) 0.6650(2) 0.42175(19) 0.0396(6) Uani 1 1 d . . . . .
H27 H 0.565087 0.668565 0.484135 0.048 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 1.8263(15) . ?
Al1 C1 1.999(2) . ?
Al1 C9 2.025(2) 2_766 ?
Al1 C3 2.074(2) . ?
Al1 Li1 3.111(4) 2_766 ?
Al1 Li1 3.120(3) . ?
Li1 O1 1.941(4) . ?
Li1 N2 2.018(4) . ?
Li1 N1 2.023(4) . ?
Li1 O1 2.320(4) 2_766 ?
Li1 C3 2.720(4) . ?
Li1 Li1 2.916(7) 2_766 ?
O1 C15 1.420(2) . ?
N1 C7 1.354(3) . ?
N1 C3 1.383(3) . ?
N2 C13 1.353(3) . ?
N2 C9 1.361(3) . ?
N3 C16 1.328(3) . ?
N3 C20 1.358(3) . ?
C1 C2 1.529(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.397(3) . ?
C4 C5 1.375(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.379(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.503(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.399(3) . ?
C10 C11 1.388(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.365(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.491(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.526(3) . ?
C15 C22 1.532(3) . ?
C15 H15 1.0000 . ?
C16 C17 1.394(3) . ?
C17 C18 1.381(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.487(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.380(4) . ?
C22 C27 1.386(3) . ?
C23 C24 1.397(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.374(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.394(3) . ?
C26 H26 0.9500 . ?
C27 H27 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 122.70(9) . . ?
O1 Al1 C9 111.06(8) . 2_766 ?
C1 Al1 C9 120.63(9) . 2_766 ?
O1 Al1 C3 94.44(7) . . ?
C1 Al1 C3 99.83(9) . . ?
C9 Al1 C3 99.25(8) 2_766 . ?
O1 Al1 Li1 47.81(8) . 2_766 ?
C1 Al1 Li1 165.29(10) . 2_766 ?
C9 Al1 Li1 64.23(9) 2_766 2_766 ?
C3 Al1 Li1 92.65(8) . 2_766 ?
O1 Al1 Li1 35.31(7) . . ?
C1 Al1 Li1 125.14(9) . . ?
C9 Al1 Li1 112.92(9) 2_766 . ?
C3 Al1 Li1 59.15(8) . . ?
Li1 Al1 Li1 55.81(11) 2_766 . ?
O1 Li1 N2 122.54(18) . . ?
O1 Li1 N1 100.92(16) . . ?
N2 Li1 N1 126.87(18) . . ?
O1 Li1 O1 94.12(14) . 2_766 ?
N2 Li1 O1 99.28(15) . 2_766 ?
N1 Li1 O1 107.04(16) . 2_766 ?
O1 Li1 C3 73.82(12) . . ?
N2 Li1 C3 155.44(17) . . ?
N1 Li1 C3 29.50(8) . . ?
O1 Li1 C3 97.36(13) 2_766 . ?
O1 Li1 Li1 52.51(11) . 2_766 ?
N2 Li1 Li1 119.1(2) . 2_766 ?
N1 Li1 Li1 111.05(19) . 2_766 ?
O1 Li1 Li1 41.61(10) 2_766 2_766 ?
C3 Li1 Li1 85.20(15) . 2_766 ?
O1 Li1 Al1 105.74(14) . 2_766 ?
N2 Li1 Al1 64.46(10) . 2_766 ?
N1 Li1 Al1 134.37(16) . 2_766 ?
O1 Li1 Al1 35.68(6) 2_766 2_766 ?
C3 Li1 Al1 132.83(13) . 2_766 ?
Li1 Li1 Al1 62.25(12) 2_766 2_766 ?
O1 Li1 Al1 32.93(7) . . ?
N2 Li1 Al1 152.19(16) . . ?
N1 Li1 Al1 68.81(10) . . ?
O1 Li1 Al1 96.38(11) 2_766 . ?
C3 Li1 Al1 40.89(6) . . ?
Li1 Li1 Al1 61.94(11) 2_766 . ?
Al1 Li1 Al1 124.19(11) 2_766 . ?
C15 O1 Al1 127.89(12) . . ?
C15 O1 Li1 117.53(15) . . ?
Al1 O1 Li1 111.76(12) . . ?
C15 O1 Li1 102.65(13) . 2_766 ?
Al1 O1 Li1 96.51(10) . 2_766 ?
Li1 O1 Li1 85.88(14) . 2_766 ?
C7 N1 C3 120.34(18) . . ?
C7 N1 Li1 131.06(17) . . ?
C3 N1 Li1 104.41(16) . . ?
C13 N2 C9 120.83(18) . . ?
C13 N2 Li1 123.49(18) . . ?
C9 N2 Li1 115.60(16) . . ?
C16 N3 C20 118.37(19) . . ?
C2 C1 Al1 119.00(16) . . ?
C2 C1 H1A 107.6 . . ?
Al1 C1 H1A 107.6 . . ?
C2 C1 H1B 107.6 . . ?
Al1 C1 H1B 107.6 . . ?
H1A C1 H1B 107.0 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C4 117.6(2) . . ?
N1 C3 Al1 122.13(14) . . ?
C4 C3 Al1 120.24(16) . . ?
N1 C3 Li1 46.10(12) . . ?
C4 C3 Li1 154.86(18) . . ?
Al1 C3 Li1 79.96(10) . . ?
C5 C4 C3 122.3(2) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C4 C5 C6 118.4(2) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C7 C6 C5 119.3(2) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
N1 C7 C6 121.9(2) . . ?
N1 C7 C8 116.95(19) . . ?
C6 C7 C8 121.1(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 118.47(19) . . ?
N2 C9 Al1 115.66(14) . 2_766 ?
C10 C9 Al1 125.87(17) . 2_766 ?
C11 C10 C9 121.0(2) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C12 C11 C10 118.9(2) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C11 C12 C13 119.7(2) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
N2 C13 C12 121.1(2) . . ?
N2 C13 C14 117.44(19) . . ?
C12 C13 C14 121.5(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 C15 C16 110.47(16) . . ?
O1 C15 C22 113.99(16) . . ?
C16 C15 C22 108.27(15) . . ?
O1 C15 H15 108.0 . . ?
C16 C15 H15 108.0 . . ?
C22 C15 H15 108.0 . . ?
N3 C16 C17 123.94(19) . . ?
N3 C16 C15 115.68(17) . . ?
C17 C16 C15 120.37(19) . . ?
C18 C17 C16 117.3(2) . . ?
C18 C17 H17 121.3 . . ?
C16 C17 H17 121.3 . . ?
C19 C18 C17 119.4(2) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 120.2(2) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
N3 C20 C19 120.7(2) . . ?
N3 C20 C21 118.1(2) . . ?
C19 C20 C21 121.2(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 119.3(2) . . ?
C23 C22 C15 119.0(2) . . ?
C27 C22 C15 121.6(2) . . ?
C22 C23 C24 120.4(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C24 120.2(2) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 119.9(3) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C22 C27 C26 120.4(2) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?

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 C15 54.18(18) . . . . ?
C9 Al1 O1 C15 -99.45(16) 2_766 . . . ?
C3 Al1 O1 C15 158.86(15) . . . . ?
Li1 Al1 O1 C15 -111.59(17) 2_766 . . . ?
Li1 Al1 O1 C15 160.3(2) . . . . ?
C1 Al1 O1 Li1 -106.08(15) . . . . ?
C9 Al1 O1 Li1 100.28(14) 2_766 . . . ?
C3 Al1 O1 Li1 -1.41(14) . . . . ?
Li1 Al1 O1 Li1 88.15(15) 2_766 . . . ?
C1 Al1 O1 Li1 165.78(11) . . . 2_766 ?
C9 Al1 O1 Li1 12.14(12) 2_766 . . 2_766 ?
C3 Al1 O1 Li1 -89.55(10) . . . 2_766 ?
Li1 Al1 O1 Li1 -88.15(15) . . . 2_766 ?
C7 N1 C3 C4 3.2(3) . . . . ?
Li1 N1 C3 C4 -156.2(2) . . . . ?
C7 N1 C3 Al1 -173.47(14) . . . . ?
Li1 N1 C3 Al1 27.1(2) . . . . ?
C7 N1 C3 Li1 159.4(2) . . . . ?
N1 C3 C4 C5 -3.1(4) . . . . ?
Al1 C3 C4 C5 173.6(2) . . . . ?
Li1 C3 C4 C5 -46.3(6) . . . . ?
C3 C4 C5 C6 0.8(4) . . . . ?
C4 C5 C6 C7 1.5(4) . . . . ?
C3 N1 C7 C6 -1.0(3) . . . . ?
Li1 N1 C7 C6 152.1(2) . . . . ?
C3 N1 C7 C8 179.58(18) . . . . ?
Li1 N1 C7 C8 -27.3(3) . . . . ?
C5 C6 C7 N1 -1.4(4) . . . . ?
C5 C6 C7 C8 178.0(2) . . . . ?
C13 N2 C9 C10 -0.1(3) . . . . ?
Li1 N2 C9 C10 -176.9(2) . . . . ?
C13 N2 C9 Al1 179.27(15) . . . 2_766 ?
Li1 N2 C9 Al1 2.5(2) . . . 2_766 ?
N2 C9 C10 C11 0.0(4) . . . . ?
Al1 C9 C10 C11 -179.3(2) 2_766 . . . ?
C9 C10 C11 C12 -0.3(4) . . . . ?
C10 C11 C12 C13 0.8(4) . . . . ?
C9 N2 C13 C12 0.6(3) . . . . ?
Li1 N2 C13 C12 177.1(2) . . . . ?
C9 N2 C13 C14 -179.10(19) . . . . ?
Li1 N2 C13 C14 -2.6(3) . . . . ?
C11 C12 C13 N2 -0.9(4) . . . . ?
C11 C12 C13 C14 178.8(3) . . . . ?
Al1 O1 C15 C16 27.9(2) . . . . ?
Li1 O1 C15 C16 -172.79(17) . . . . ?
Li1 O1 C15 C16 -80.84(17) 2_766 . . . ?
Al1 O1 C15 C22 -94.24(19) . . . . ?
Li1 O1 C15 C22 65.0(2) . . . . ?
Li1 O1 C15 C22 156.99(16) 2_766 . . . ?
C20 N3 C16 C17 1.7(3) . . . . ?
C20 N3 C16 C15 -176.97(17) . . . . ?
O1 C15 C16 N3 -13.3(2) . . . . ?
C22 C15 C16 N3 112.18(19) . . . . ?
O1 C15 C16 C17 167.95(18) . . . . ?
C22 C15 C16 C17 -66.6(2) . . . . ?
N3 C16 C17 C18 -1.1(3) . . . . ?
C15 C16 C17 C18 177.53(19) . . . . ?
C16 C17 C18 C19 -0.4(3) . . . . ?
C17 C18 C19 C20 1.2(4) . . . . ?
C16 N3 C20 C19 -0.9(3) . . . . ?
C16 N3 C20 C21 179.0(2) . . . . ?
C18 C19 C20 N3 -0.5(3) . . . . ?
C18 C19 C20 C21 179.5(2) . . . . ?
O1 C15 C22 C23 -125.9(2) . . . . ?
C16 C15 C22 C23 110.7(2) . . . . ?
O1 C15 C22 C27 58.2(3) . . . . ?
C16 C15 C22 C27 -65.2(2) . . . . ?
C27 C22 C23 C24 0.2(4) . . . . ?
C15 C22 C23 C24 -175.7(3) . . . . ?
C22 C23 C24 C25 0.9(5) . . . . ?
C23 C24 C25 C26 -1.9(5) . . . . ?
C24 C25 C26 C27 1.8(5) . . . . ?
C23 C22 C27 C26 -0.3(3) . . . . ?
C15 C22 C27 C26 175.5(2) . . . . ?
C25 C26 C27 C22 -0.7(4) . . . . ?




# SQUEEZE RESULTS (Version = 230318)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.022 0.004 0.000 621 171 toluene
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The data prior to SQUEEZE indicate two toluene sites per asymmetric unit
(= four per unit cell). These occupy layers in the ab planes and there must
be alternative orientations for these layers relative to the layers of
complexes. The diffraction pattern shows clear streaking along c* indicative
of layer stacking disorder. It also shows possible modulation peaks in the 
hk planes, but interpretation of these was not attempted. This could be an 
interesting system for further study, but we were interested solely in the
chemical interpretation (which is clear).
;
####################################################################### 
# 
# 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_DW_B2_0038
_database_code_depnum_ccdc_archive 'CCDC 1897742'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2019-02-15 deposited with the CCDC.	2019-03-26 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Raul Garcia-Rodriguez'
_cambridge_user_crsid            rg489
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             RG173
_cambridge_data_id               DW_B2_0038
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H32 Al2 Br4 Li2 N4 O4'
_chemical_formula_sum            'C38 H32 Al2 Br4 Li2 N4 O4'
_chemical_formula_weight         996.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   10.4621(3)
_cell_length_b                   13.0873(4)
_cell_length_c                   16.4267(6)
_cell_angle_alpha                86.2550(15)
_cell_angle_beta                 71.9417(15)
_cell_angle_gamma                71.1903(14)
_cell_volume                     2022.67(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9681
_cell_measurement_theta_min      3.57
_cell_measurement_theta_max      66.79

_exptl_crystal_description       lath
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    5.636
_shelx_estimated_absorpt_T_min   0.384
_shelx_estimated_absorpt_T_max   0.631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5709
_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            57695
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.831
_diffrn_reflns_theta_max         66.807
_diffrn_reflns_theta_full        66.807
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7182
_reflns_number_gt                6089
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0292P)²+5.1398P] 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         7182
_refine_ls_number_parameters     489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0917
_refine_ls_wR_factor_gt          0.0848
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.080

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 0.67102(10) 0.69376(8) 0.91411(7) 0.0262(2) Uani 1 1 d . . . . .
Al2 Al 0.85856(10) 0.88311(8) 0.48713(6) 0.0242(2) Uani 1 1 d . . . . .
Br1 Br 0.62164(5) 0.33094(4) 0.76532(3) 0.04984(13) Uani 1 1 d . . . . .
Br2 Br 0.09798(4) 0.71696(4) 1.11160(3) 0.05137(14) Uani 1 1 d . . . . .
Br4 Br 0.42310(5) 0.70711(4) 0.48289(4) 0.06064(16) Uani 1 1 d . . . . .
Br5 Br 0.56249(4) 1.19469(3) 0.29118(3) 0.03970(12) Uani 1 1 d . . . . .
Li1 Li 0.5961(6) 0.4318(5) 0.9344(4) 0.0296(13) Uani 1 1 d . . . . .
Li2 Li 0.5271(6) 1.0917(5) 0.4647(4) 0.0305(13) Uani 1 1 d . . . . .
O1 O 0.7439(2) 0.61393(19) 0.99335(15) 0.0294(5) Uani 1 1 d . . . . .
O2 O 0.6096(2) 0.50758(19) 1.02862(15) 0.0283(5) Uani 1 1 d . . . . .
O3 O 0.7599(2) 0.9522(2) 0.59220(15) 0.0313(5) Uani 1 1 d . . . . .
O4 O 0.5568(2) 1.00933(19) 0.56283(15) 0.0291(5) Uani 1 1 d . . . . .
N1 N 0.6641(3) 0.5084(2) 0.81947(18) 0.0281(6) Uani 1 1 d . . . . .
N2 N 0.3630(3) 0.7259(2) 1.01673(18) 0.0267(6) Uani 1 1 d . . . . .
N4 N 0.6486(3) 0.7704(2) 0.48394(18) 0.0282(6) Uani 1 1 d . . . . .
N5 N 0.7299(3) 1.0501(2) 0.37536(18) 0.0262(6) Uani 1 1 d . . . . .
C1 C 0.7765(5) 0.8009(3) 0.8870(3) 0.0478(11) Uani 1 1 d . . . . .
H1A H 0.825787 0.795524 0.824543 0.057 Uiso 1 1 calc R U . . .
H1B H 0.706645 0.874289 0.900446 0.057 Uiso 1 1 calc R U . . .
C2 C 0.8863(5) 0.7887(4) 0.9342(3) 0.0481(11) Uani 1 1 d . . . . .
H2A H 0.839370 0.793783 0.996188 0.072 Uiso 1 1 calc R U . . .
H2B H 0.929505 0.846214 0.917996 0.072 Uiso 1 1 calc R U . . .
H2C H 0.960074 0.718259 0.918498 0.072 Uiso 1 1 calc R U . . .
C3 C 1.0515(4) 0.8205(3) 0.4976(2) 0.0314(8) Uani 1 1 d . . . . .
H3A H 1.113494 0.773031 0.446580 0.038 Uiso 1 1 calc R U . . .
H3B H 1.090895 0.879341 0.499468 0.038 Uiso 1 1 calc R U . . .
C4 C 1.0508(4) 0.7552(4) 0.5783(3) 0.0460(11) Uani 1 1 d . . . . .
H4A H 0.983606 0.800453 0.628490 0.069 Uiso 1 1 calc R U . . .
H4B H 1.146068 0.731354 0.584569 0.069 Uiso 1 1 calc R U . . .
H4C H 1.022287 0.692060 0.573555 0.069 Uiso 1 1 calc R U . . .
C11 C 0.6985(3) 0.6026(3) 0.8119(2) 0.0255(7) Uani 1 1 d . . . . .
C12 C 0.7438(4) 0.6401(3) 0.7294(2) 0.0321(8) Uani 1 1 d . . . . .
H12 H 0.769973 0.704024 0.722896 0.039 Uiso 1 1 calc R U . . .
C13 C 0.7515(4) 0.5867(3) 0.6576(2) 0.0400(9) Uani 1 1 d . . . . .
H13 H 0.782230 0.613747 0.602319 0.048 Uiso 1 1 calc R U . . .
C14 C 0.7141(4) 0.4938(3) 0.6664(2) 0.0377(9) Uani 1 1 d . . . . .
H14 H 0.716576 0.455514 0.618496 0.045 Uiso 1 1 calc R U . . .
C15 C 0.6729(4) 0.4595(3) 0.7491(2) 0.0330(8) Uani 1 1 d . . . . .
C21 C 0.4593(4) 0.7698(3) 0.9629(2) 0.0259(7) Uani 1 1 d . . . . .
C22 C 0.4091(4) 0.8744(3) 0.9343(2) 0.0324(8) Uani 1 1 d . . . . .
H22 H 0.474822 0.906097 0.897498 0.039 Uiso 1 1 calc R U . . .
C23 C 0.2651(4) 0.9323(3) 0.9587(3) 0.0416(10) Uani 1 1 d . . . . .
H23 H 0.232415 1.002700 0.938517 0.050 Uiso 1 1 calc R U . . .
C24 C 0.1705(4) 0.8866(3) 1.0126(3) 0.0407(9) Uani 1 1 d . . . . .
H24 H 0.071400 0.923666 1.031294 0.049 Uiso 1 1 calc R U . . .
C25 C 0.2275(4) 0.7838(3) 1.0379(2) 0.0308(8) Uani 1 1 d . . . . .
C30 C 0.7018(3) 0.5409(3) 1.0393(2) 0.0232(7) Uani 1 1 d . . . . .
C31 C 0.7691(3) 0.4974(3) 1.1072(2) 0.0233(7) Uani 1 1 d . . . . .
C32 C 0.8780(4) 0.5310(3) 1.1155(2) 0.0293(8) Uani 1 1 d . . . . .
H32 H 0.910299 0.581528 1.077397 0.035 Uiso 1 1 calc R U . . .
C33 C 0.9391(4) 0.4910(3) 1.1792(2) 0.0357(9) Uani 1 1 d . . . . .
H33 H 1.014347 0.513096 1.184344 0.043 Uiso 1 1 calc R U . . .
C34 C 0.8907(4) 0.4187(3) 1.2353(2) 0.0367(9) Uani 1 1 d . . . . .
H34 H 0.932937 0.391347 1.279092 0.044 Uiso 1 1 calc R U . . .
C35 C 0.7817(4) 0.3860(3) 1.2283(2) 0.0375(9) Uani 1 1 d . . . . .
H35 H 0.748319 0.336971 1.267728 0.045 Uiso 1 1 calc R U . . .
C36 C 0.7209(4) 0.4245(3) 1.1639(2) 0.0330(8) Uani 1 1 d . . . . .
H36 H 0.646672 0.401240 1.158557 0.040 Uiso 1 1 calc R U . . .
C41 C 0.7880(3) 0.7629(3) 0.4680(2) 0.0274(7) Uani 1 1 d . . . . .
C42 C 0.8915(4) 0.6665(3) 0.4300(3) 0.0394(9) Uani 1 1 d . . . . .
H42 H 0.988642 0.660219 0.417896 0.047 Uiso 1 1 calc R U . . .
C43 C 0.8573(5) 0.5805(4) 0.4094(3) 0.0512(11) Uani 1 1 d . . . . .
H43 H 0.929920 0.515769 0.384072 0.061 Uiso 1 1 calc R U . . .
C44 C 0.7166(5) 0.5892(3) 0.4259(3) 0.0508(11) Uani 1 1 d . . . . .
H44 H 0.688196 0.531647 0.413278 0.061 Uiso 1 1 calc R U . . .
C45 C 0.6204(4) 0.6863(3) 0.4619(3) 0.0372(9) Uani 1 1 d . . . . .
C51 C 0.8524(3) 0.9788(3) 0.3863(2) 0.0261(7) Uani 1 1 d . . . . .
C52 C 0.9786(4) 0.9624(3) 0.3192(2) 0.0372(9) Uani 1 1 d . . . . .
H52 H 1.063932 0.913350 0.325837 0.045 Uiso 1 1 calc R U . . .
C53 C 0.9828(4) 1.0157(4) 0.2433(3) 0.0444(10) Uani 1 1 d . . . . .
H53 H 1.070053 1.004448 0.198778 0.053 Uiso 1 1 calc R U . . .
C54 C 0.8581(4) 1.0855(3) 0.2332(2) 0.0382(9) Uani 1 1 d . . . . .
H54 H 0.855585 1.122452 0.181692 0.046 Uiso 1 1 calc R U . . .
C55 C 0.7381(4) 1.0985(3) 0.3016(2) 0.0283(7) Uani 1 1 d . . . . .
C60 C 0.6268(3) 1.0036(3) 0.6129(2) 0.0255(7) Uani 1 1 d . . . . .
C61 C 0.5575(4) 1.0569(3) 0.6995(2) 0.0261(7) Uani 1 1 d . . . . .
C62 C 0.6339(4) 1.0449(3) 0.7571(2) 0.0303(8) Uani 1 1 d . . . . .
H62 H 0.730964 1.001778 0.741086 0.036 Uiso 1 1 calc R U . . .
C63 C 0.5701(5) 1.0948(3) 0.8368(2) 0.0400(9) Uani 1 1 d . . . . .
H63 H 0.622714 1.086422 0.876070 0.048 Uiso 1 1 calc R U . . .
C64 C 0.4294(5) 1.1573(4) 0.8599(3) 0.0467(10) Uani 1 1 d . . . . .
H64 H 0.385139 1.191862 0.915210 0.056 Uiso 1 1 calc R U . . .
C65 C 0.3523(4) 1.1702(4) 0.8034(3) 0.0505(11) Uani 1 1 d . . . . .
H65 H 0.255529 1.213832 0.819837 0.061 Uiso 1 1 calc R U . . .
C66 C 0.4154(4) 1.1196(3) 0.7225(3) 0.0388(9) Uani 1 1 d . . . . .
H66 H 0.362308 1.127790 0.683515 0.047 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 1.814(2) . ?
Al1 C1 1.999(4) . ?
Al1 C11 2.017(4) . ?
Al1 C21 2.030(4) . ?
Al2 O3 1.833(2) . ?
Al2 C3 1.976(4) . ?
Al2 C51 2.015(3) . ?
Al2 C41 2.019(4) . ?
Br1 C15 1.904(4) . ?
Br1 Li1 3.053(6) . ?
Br2 C25 1.917(4) . ?
Br2 Li1 3.046(6) 2_667 ?
Br4 C45 1.913(4) . ?
Br4 Li2 3.066(6) 2_676 ?
Br5 C55 1.915(3) . ?
Br5 Li2 3.040(6) . ?
Li1 O2 1.944(6) 2_667 ?
Li1 O2 1.956(7) . ?
Li1 N1 2.111(6) . ?
Li1 N2 2.124(6) 2_667 ?
Li1 Li1 2.717(12) 2_667 ?
Li2 O4 1.930(6) . ?
Li2 O4 1.948(7) 2_676 ?
Li2 N5 2.093(6) . ?
Li2 N4 2.109(6) 2_676 ?
Li2 Li2 2.745(12) 2_676 ?
O1 C30 1.284(4) . ?
O2 C30 1.241(4) . ?
O3 C60 1.281(4) . ?
O4 C60 1.245(4) . ?
N1 C15 1.322(5) . ?
N1 C11 1.379(4) . ?
N2 C25 1.320(4) . ?
N2 C21 1.371(4) . ?
N4 C45 1.326(5) . ?
N4 C41 1.371(4) . ?
N5 C55 1.321(4) . ?
N5 C51 1.377(4) . ?
C1 C2 1.538(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.529(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C11 C12 1.402(5) . ?
C12 C13 1.380(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.383(5) . ?
C14 H14 0.9500 . ?
C21 C22 1.407(5) . ?
C22 C23 1.391(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(5) . ?
C24 H24 0.9500 . ?
C30 C31 1.485(4) . ?
C31 C36 1.392(5) . ?
C31 C32 1.393(5) . ?
C32 C33 1.379(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.378(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.399(5) . ?
C42 C43 1.376(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.379(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.372(6) . ?
C44 H44 0.9500 . ?
C51 C52 1.397(5) . ?
C52 C53 1.384(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.382(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.371(5) . ?
C54 H54 0.9500 . ?
C60 C61 1.482(5) . ?
C61 C62 1.388(5) . ?
C61 C66 1.390(5) . ?
C62 C63 1.371(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.378(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.376(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.389(6) . ?
C65 H65 0.9500 . ?
C66 H66 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 101.81(15) . . ?
O1 Al1 C11 112.12(13) . . ?
C1 Al1 C11 113.92(18) . . ?
O1 Al1 C21 111.81(13) . . ?
C1 Al1 C21 110.63(17) . . ?
C11 Al1 C21 106.65(14) . . ?
O3 Al2 C3 101.52(14) . . ?
O3 Al2 C51 114.92(13) . . ?
C3 Al2 C51 112.84(15) . . ?
O3 Al2 C41 111.99(13) . . ?
C3 Al2 C41 109.32(15) . . ?
C51 Al2 C41 106.27(14) . . ?
C15 Br1 Li1 67.91(16) . . ?
C25 Br2 Li1 67.96(15) . 2_667 ?
C45 Br4 Li2 68.11(16) . 2_676 ?
C55 Br5 Li2 67.68(15) . . ?
O2 Li1 O2 91.7(3) 2_667 . ?
O2 Li1 N1 105.0(3) 2_667 . ?
O2 Li1 N1 108.6(3) . . ?
O2 Li1 N2 104.3(3) 2_667 2_667 ?
O2 Li1 N2 98.6(3) . 2_667 ?
N1 Li1 N2 139.0(3) . 2_667 ?
O2 Li1 Li1 46.02(18) 2_667 2_667 ?
O2 Li1 Li1 45.7(2) . 2_667 ?
N1 Li1 Li1 114.5(4) . 2_667 ?
N2 Li1 Li1 106.5(3) 2_667 2_667 ?
O2 Li1 Br2 165.4(3) 2_667 2_667 ?
O2 Li1 Br2 94.4(2) . 2_667 ?
N1 Li1 Br2 85.6(2) . 2_667 ?
N2 Li1 Br2 61.62(16) 2_667 2_667 ?
Li1 Li1 Br2 138.4(3) 2_667 2_667 ?
O2 Li1 Br1 96.0(2) 2_667 . ?
O2 Li1 Br1 168.5(3) . . ?
N1 Li1 Br1 61.20(17) . . ?
N2 Li1 Br1 87.8(2) 2_667 . ?
Li1 Li1 Br1 141.3(3) 2_667 . ?
Br2 Li1 Br1 80.14(15) 2_667 . ?
O4 Li2 O4 89.9(3) . 2_676 ?
O4 Li2 N5 103.5(3) . . ?
O4 Li2 N5 104.0(3) 2_676 . ?
O4 Li2 N4 104.9(3) . 2_676 ?
O4 Li2 N4 103.8(3) 2_676 2_676 ?
N5 Li2 N4 139.9(3) . 2_676 ?
O4 Li2 Li2 45.21(19) . 2_676 ?
O4 Li2 Li2 44.68(19) 2_676 2_676 ?
N5 Li2 Li2 109.6(3) . 2_676 ?
N4 Li2 Li2 110.5(3) 2_676 2_676 ?
O4 Li2 Br5 165.2(3) . . ?
O4 Li2 Br5 94.1(2) 2_676 . ?
N5 Li2 Br5 61.66(16) . . ?
N4 Li2 Br5 88.0(2) 2_676 . ?
Li2 Li2 Br5 137.0(4) 2_676 . ?
O4 Li2 Br4 96.3(2) . 2_676 ?
O4 Li2 Br4 164.4(3) 2_676 2_676 ?
N5 Li2 Br4 88.5(2) . 2_676 ?
N4 Li2 Br4 60.79(17) 2_676 2_676 ?
Li2 Li2 Br4 139.5(3) 2_676 2_676 ?
Br5 Li2 Br4 83.52(15) . 2_676 ?
C30 O1 Al1 127.8(2) . . ?
C30 O2 Li1 131.2(3) . 2_667 ?
C30 O2 Li1 134.3(3) . . ?
Li1 O2 Li1 88.3(3) 2_667 . ?
C60 O3 Al2 122.0(2) . . ?
C60 O4 Li2 136.8(3) . . ?
C60 O4 Li2 131.4(3) . 2_676 ?
Li2 O4 Li2 90.1(3) . 2_676 ?
C15 N1 C11 118.5(3) . . ?
C15 N1 Li1 115.1(3) . . ?
C11 N1 Li1 126.4(3) . . ?
C25 N2 C21 118.0(3) . . ?
C25 N2 Li1 114.4(3) . 2_667 ?
C21 N2 Li1 127.5(3) . 2_667 ?
C45 N4 C41 118.1(3) . . ?
C45 N4 Li2 116.4(3) . 2_676 ?
C41 N4 Li2 125.5(3) . 2_676 ?
C55 N5 C51 118.1(3) . . ?
C55 N5 Li2 115.3(3) . . ?
C51 N5 Li2 126.6(3) . . ?
C2 C1 Al1 115.9(3) . . ?
C2 C1 H1A 108.3 . . ?
Al1 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
Al1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
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 111.5(2) . . ?
C4 C3 H3A 109.3 . . ?
Al2 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
Al2 C3 H3B 109.3 . . ?
H3A C3 H3B 108.0 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C11 C12 118.0(3) . . ?
N1 C11 Al1 122.8(2) . . ?
C12 C11 Al1 119.0(3) . . ?
C13 C12 C11 121.7(4) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C14 C13 C12 119.5(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 116.2(4) . . ?
C13 C14 H14 121.9 . . ?
C15 C14 H14 121.9 . . ?
N1 C15 C14 126.0(4) . . ?
N1 C15 Br1 115.8(3) . . ?
C14 C15 Br1 118.2(3) . . ?
N2 C21 C22 118.5(3) . . ?
N2 C21 Al1 125.7(2) . . ?
C22 C21 Al1 115.6(3) . . ?
C23 C22 C21 121.2(3) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C22 119.2(3) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 116.3(3) . . ?
C23 C24 H24 121.9 . . ?
C25 C24 H24 121.9 . . ?
N2 C25 C24 126.7(3) . . ?
N2 C25 Br2 116.0(2) . . ?
C24 C25 Br2 117.3(3) . . ?
O2 C30 O1 122.5(3) . . ?
O2 C30 C31 120.9(3) . . ?
O1 C30 C31 116.6(3) . . ?
C36 C31 C32 119.7(3) . . ?
C36 C31 C30 119.9(3) . . ?
C32 C31 C30 120.4(3) . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 119.9(3) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C35 C34 C33 120.6(3) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 120.0(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 119.7(3) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
N4 C41 C42 117.8(3) . . ?
N4 C41 Al2 125.6(2) . . ?
C42 C41 Al2 116.5(3) . . ?
C43 C42 C41 122.2(4) . . ?
C43 C42 H42 118.9 . . ?
C41 C42 H42 118.9 . . ?
C42 C43 C44 119.3(4) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C45 C44 C43 115.7(4) . . ?
C45 C44 H44 122.1 . . ?
C43 C44 H44 122.1 . . ?
N4 C45 C44 126.9(4) . . ?
N4 C45 Br4 114.7(3) . . ?
C44 C45 Br4 118.4(3) . . ?
N5 C51 C52 118.2(3) . . ?
N5 C51 Al2 124.2(2) . . ?
C52 C51 Al2 117.2(3) . . ?
C53 C52 C51 121.8(3) . . ?
C53 C52 H52 119.1 . . ?
C51 C52 H52 119.1 . . ?
C54 C53 C52 118.9(3) . . ?
C54 C53 H53 120.5 . . ?
C52 C53 H53 120.5 . . ?
C55 C54 C53 116.3(3) . . ?
C55 C54 H54 121.8 . . ?
C53 C54 H54 121.8 . . ?
N5 C55 C54 126.6(3) . . ?
N5 C55 Br5 115.4(2) . . ?
C54 C55 Br5 118.0(3) . . ?
O4 C60 O3 121.8(3) . . ?
O4 C60 C61 120.5(3) . . ?
O3 C60 C61 117.6(3) . . ?
C62 C61 C66 120.1(3) . . ?
C62 C61 C60 120.4(3) . . ?
C66 C61 C60 119.5(3) . . ?
C63 C62 C61 120.3(4) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C62 C63 C64 119.8(4) . . ?
C62 C63 H63 120.1 . . ?
C64 C63 H63 120.1 . . ?
C65 C64 C63 120.5(4) . . ?
C65 C64 H64 119.7 . . ?
C63 C64 H64 119.7 . . ?
C64 C65 C66 120.3(4) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C65 C66 C61 118.9(4) . . ?
C65 C66 H66 120.6 . . ?
C61 C66 H66 120.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Al1 O1 C30 171.7(3) . . . . ?
C11 Al1 O1 C30 -66.2(3) . . . . ?
C21 Al1 O1 C30 53.6(3) . . . . ?
C3 Al2 O3 C60 -179.2(3) . . . . ?
C51 Al2 O3 C60 58.7(3) . . . . ?
C41 Al2 O3 C60 -62.7(3) . . . . ?
C15 N1 C11 C12 -1.3(5) . . . . ?
Li1 N1 C11 C12 179.0(3) . . . . ?
C15 N1 C11 Al1 173.5(2) . . . . ?
Li1 N1 C11 Al1 -6.2(4) . . . . ?
N1 C11 C12 C13 1.4(5) . . . . ?
Al1 C11 C12 C13 -173.7(3) . . . . ?
C11 C12 C13 C14 -0.2(5) . . . . ?
C12 C13 C14 C15 -1.0(5) . . . . ?
C11 N1 C15 C14 0.1(5) . . . . ?
Li1 N1 C15 C14 179.8(3) . . . . ?
C11 N1 C15 Br1 -179.4(2) . . . . ?
Li1 N1 C15 Br1 0.4(4) . . . . ?
C13 C14 C15 N1 1.1(6) . . . . ?
C13 C14 C15 Br1 -179.4(3) . . . . ?
C25 N2 C21 C22 1.0(5) . . . . ?
Li1 N2 C21 C22 176.7(3) 2_667 . . . ?
C25 N2 C21 Al1 -175.4(3) . . . . ?
Li1 N2 C21 Al1 0.3(5) 2_667 . . . ?
N2 C21 C22 C23 -0.7(5) . . . . ?
Al1 C21 C22 C23 175.9(3) . . . . ?
C21 C22 C23 C24 0.6(6) . . . . ?
C22 C23 C24 C25 -0.6(6) . . . . ?
C21 N2 C25 C24 -1.1(6) . . . . ?
Li1 N2 C25 C24 -177.4(4) 2_667 . . . ?
C21 N2 C25 Br2 178.9(2) . . . . ?
Li1 N2 C25 Br2 2.6(4) 2_667 . . . ?
C23 C24 C25 N2 1.0(6) . . . . ?
C23 C24 C25 Br2 -179.1(3) . . . . ?
Li1 O2 C30 O1 -80.2(5) 2_667 . . . ?
Li1 O2 C30 O1 62.9(5) . . . . ?
Li1 O2 C30 C31 99.7(4) 2_667 . . . ?
Li1 O2 C30 C31 -117.3(4) . . . . ?
Al1 O1 C30 O2 7.3(5) . . . . ?
Al1 O1 C30 C31 -172.6(2) . . . . ?
O2 C30 C31 C36 -5.0(5) . . . . ?
O1 C30 C31 C36 174.8(3) . . . . ?
O2 C30 C31 C32 176.4(3) . . . . ?
O1 C30 C31 C32 -3.7(5) . . . . ?
C36 C31 C32 C33 0.9(5) . . . . ?
C30 C31 C32 C33 179.4(3) . . . . ?
C31 C32 C33 C34 -0.9(6) . . . . ?
C32 C33 C34 C35 0.1(6) . . . . ?
C33 C34 C35 C36 0.8(6) . . . . ?
C34 C35 C36 C31 -0.9(6) . . . . ?
C32 C31 C36 C35 0.0(5) . . . . ?
C30 C31 C36 C35 -178.6(3) . . . . ?
C45 N4 C41 C42 -0.4(5) . . . . ?
Li2 N4 C41 C42 -177.1(3) 2_676 . . . ?
C45 N4 C41 Al2 175.0(3) . . . . ?
Li2 N4 C41 Al2 -1.7(5) 2_676 . . . ?
N4 C41 C42 C43 -0.7(6) . . . . ?
Al2 C41 C42 C43 -176.5(4) . . . . ?
C41 C42 C43 C44 0.6(7) . . . . ?
C42 C43 C44 C45 0.6(7) . . . . ?
C41 N4 C45 C44 1.7(6) . . . . ?
Li2 N4 C45 C44 178.7(4) 2_676 . . . ?
C41 N4 C45 Br4 -177.8(2) . . . . ?
Li2 N4 C45 Br4 -0.8(4) 2_676 . . . ?
C43 C44 C45 N4 -1.8(7) . . . . ?
C43 C44 C45 Br4 177.7(4) . . . . ?
C55 N5 C51 C52 0.5(5) . . . . ?
Li2 N5 C51 C52 -179.3(3) . . . . ?
C55 N5 C51 Al2 -171.9(3) . . . . ?
Li2 N5 C51 Al2 8.3(5) . . . . ?
N5 C51 C52 C53 0.1(6) . . . . ?
Al2 C51 C52 C53 173.1(3) . . . . ?
C51 C52 C53 C54 -1.2(7) . . . . ?
C52 C53 C54 C55 1.5(6) . . . . ?
C51 N5 C55 C54 -0.1(6) . . . . ?
Li2 N5 C55 C54 179.7(4) . . . . ?
C51 N5 C55 Br5 179.2(2) . . . . ?
Li2 N5 C55 Br5 -1.0(4) . . . . ?
C53 C54 C55 N5 -0.9(6) . . . . ?
C53 C54 C55 Br5 179.8(3) . . . . ?
Li2 O4 C60 O3 -78.9(5) . . . . ?
Li2 O4 C60 O3 81.5(5) 2_676 . . . ?
Li2 O4 C60 C61 101.1(4) . . . . ?
Li2 O4 C60 C61 -98.5(4) 2_676 . . . ?
Al2 O3 C60 O4 0.2(4) . . . . ?
Al2 O3 C60 C61 -179.9(2) . . . . ?
O4 C60 C61 C62 176.0(3) . . . . ?
O3 C60 C61 C62 -3.9(5) . . . . ?
O4 C60 C61 C66 -4.4(5) . . . . ?
O3 C60 C61 C66 175.6(3) . . . . ?
C66 C61 C62 C63 -0.1(5) . . . . ?
C60 C61 C62 C63 179.4(3) . . . . ?
C61 C62 C63 C64 0.0(6) . . . . ?
C62 C63 C64 C65 -0.1(6) . . . . ?
C63 C64 C65 C66 0.4(7) . . . . ?
C64 C65 C66 C61 -0.6(6) . . . . ?
C62 C61 C66 C65 0.4(6) . . . . ?
C60 C61 C66 C65 -179.2(4) . . . . ?



####################################################################### 
# 
# 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_DW_B1_0111
_database_code_depnum_ccdc_archive 'CCDC 1897740'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2019-02-15 deposited with the CCDC.	2019-03-26 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2018/1

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.0  (Andrew D. Bond, July 2015)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Raul Garcia-Rodriguez'
_cambridge_user_crsid            rg489
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             RG223.2
_cambridge_data_id               DW_B1_0111
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H44 Al2 Li2 N4 O4, C7 H8'
_chemical_formula_sum            'C49 H52 Al2 Li2 N4 O4'
_chemical_formula_weight         828.78

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                   11.9268(3)
_cell_length_b                   25.7178(7)
_cell_length_c                   15.3307(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.0816(13)
_cell_angle_gamma                90
_cell_volume                     4629.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9860
_cell_measurement_theta_min      3.40
_cell_measurement_theta_max      66.50

_exptl_crystal_description       lath
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_F_000             1752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.933
_shelx_estimated_absorpt_T_min   0.821
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5906
_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            56906
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.395
_diffrn_reflns_theta_max         66.617
_diffrn_reflns_theta_full        66.617
_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             8164
_reflns_number_gt                6462
_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       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0543P)²+2.3864P] 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         8164
_refine_ls_number_parameters     568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0454
_refine_ls_wR_factor_ref         0.1206
_refine_ls_wR_factor_gt          0.1101
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.040

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.45477(5) 0.80748(2) 0.27158(4) 0.03554(15) Uani 1 1 d . . . . .
Al2 Al 0.31494(5) 0.58150(2) 0.59406(4) 0.03975(16) Uani 1 1 d . . . . .
Li1 Li 0.3969(3) 0.74462(12) 0.4303(2) 0.0338(7) Uani 1 1 d . . . . .
Li2 Li 0.3822(3) 0.64074(12) 0.4366(2) 0.0366(7) Uani 1 1 d . . . . .
O1 O 0.45840(12) 0.73882(5) 0.23833(8) 0.0371(3) Uani 1 1 d . . . . .
O2 O 0.41890(11) 0.68765(5) 0.34628(8) 0.0343(3) Uani 1 1 d . . . . .
O3 O 0.32492(12) 0.64909(5) 0.63331(9) 0.0425(3) Uani 1 1 d . . . . .
O4 O 0.36356(11) 0.69747(5) 0.52189(8) 0.0351(3) Uani 1 1 d . . . . .
N1 N 0.26139(13) 0.78807(6) 0.36197(10) 0.0355(4) Uani 1 1 d . . . . .
N2 N 0.55728(13) 0.78060(6) 0.45197(10) 0.0338(3) Uani 1 1 d . . . . .
N3 N 0.51157(14) 0.59461(6) 0.50539(10) 0.0348(4) Uani 1 1 d . . . . .
N4 N 0.21572(14) 0.61086(6) 0.41231(11) 0.0399(4) Uani 1 1 d . . . . .
C1 C 0.4896(2) 0.84685(9) 0.16912(15) 0.0546(6) Uani 1 1 d . . . . .
H1A H 0.465386 0.883359 0.174419 0.065 Uiso 1 1 calc R U . . .
H1B H 0.573219 0.846948 0.172052 0.065 Uiso 1 1 calc R U . . .
C2 C 0.4353(3) 0.82680(13) 0.08052(17) 0.0896(10) Uani 1 1 d . . . . .
H2A H 0.455612 0.790158 0.075238 0.134 Uiso 1 1 calc R U . . .
H2B H 0.462142 0.847029 0.034055 0.134 Uiso 1 1 calc R U . . .
H2C H 0.352364 0.830048 0.074013 0.134 Uiso 1 1 calc R U . . .
C3 C 0.2762(2) 0.54192(9) 0.69504(16) 0.0555(6) Uani 0.754(5) 1 d . . P A 1
H3A H 0.195250 0.548365 0.698451 0.067 Uiso 0.754(5) 1 calc R U P A 1
H3B H 0.284558 0.504359 0.683589 0.067 Uiso 0.754(5) 1 calc R U P A 1
C4 C 0.3459(3) 0.55471(13) 0.78097(19) 0.0514(9) Uani 0.754(5) 1 d . . P A 1
H4A H 0.425955 0.547046 0.779327 0.077 Uiso 0.754(5) 1 calc R U P A 1
H4B H 0.320653 0.533902 0.827477 0.077 Uiso 0.754(5) 1 calc R U P A 1
H4C H 0.337533 0.591742 0.793511 0.077 Uiso 0.754(5) 1 calc R U P A 1
C3A C 0.2762(2) 0.54192(9) 0.69504(16) 0.0555(6) Uani 0.246(5) 1 d . . P A 2
H3C H 0.327005 0.554681 0.748840 0.067 Uiso 0.246(5) 1 calc R U P A 2
H3D H 0.197815 0.552095 0.700908 0.067 Uiso 0.246(5) 1 calc R U P A 2
C4A C 0.2805(8) 0.4858(3) 0.6983(6) 0.050(3) Uani 0.246(5) 1 d . . P A 2
H4D H 0.232668 0.471514 0.645207 0.075 Uiso 0.246(5) 1 calc R U P A 2
H4E H 0.252539 0.473580 0.751127 0.075 Uiso 0.246(5) 1 calc R U P A 2
H4F H 0.359294 0.474194 0.700785 0.075 Uiso 0.246(5) 1 calc R U P A 2
C11 C 0.29920(17) 0.81919(7) 0.30046(12) 0.0369(4) Uani 1 1 d . . . . .
C12 C 0.2264(2) 0.85693(9) 0.25616(15) 0.0497(5) Uani 1 1 d . . . . .
H12 H 0.252560 0.879050 0.214337 0.060 Uiso 1 1 calc R U . . .
C13 C 0.1168(2) 0.86248(10) 0.27243(18) 0.0638(7) Uani 1 1 d . . . . .
H13 H 0.067961 0.888632 0.243029 0.077 Uiso 1 1 calc R U . . .
C14 C 0.0795(2) 0.82964(10) 0.33169(17) 0.0581(6) Uani 1 1 d . . . . .
H14 H 0.003590 0.832117 0.342417 0.070 Uiso 1 1 calc R U . . .
C15 C 0.15329(17) 0.79272(8) 0.37596(14) 0.0431(5) Uani 1 1 d . . . . .
C16 C 0.11287(19) 0.75598(10) 0.43995(17) 0.0572(6) Uani 1 1 d . . . . .
H16A H 0.147711 0.721771 0.435707 0.086 Uiso 1 1 calc R U . . .
H16B H 0.029803 0.752778 0.425544 0.086 Uiso 1 1 calc R U . . .
H16C H 0.134692 0.769402 0.500362 0.086 Uiso 1 1 calc R U . . .
C21 C 0.57044(16) 0.81201(7) 0.38233(13) 0.0363(4) Uani 1 1 d . . . . .
C22 C 0.66596(18) 0.84404(9) 0.38905(15) 0.0478(5) Uani 1 1 d . . . . .
H22 H 0.673986 0.866730 0.341630 0.057 Uiso 1 1 calc R U . . .
C23 C 0.7489(2) 0.84298(11) 0.46411(17) 0.0622(7) Uani 1 1 d . . . . .
H23 H 0.813489 0.865105 0.469123 0.075 Uiso 1 1 calc R U . . .
C24 C 0.73646(19) 0.80944(11) 0.53137(16) 0.0575(6) Uani 1 1 d . . . . .
H24 H 0.793938 0.807231 0.582652 0.069 Uiso 1 1 calc R U . . .
C25 C 0.63956(17) 0.77875(8) 0.52416(13) 0.0408(5) Uani 1 1 d . . . . .
C26 C 0.6245(2) 0.74206(10) 0.59680(14) 0.0519(6) Uani 1 1 d . . . . .
H26A H 0.567405 0.756013 0.629365 0.078 Uiso 1 1 calc R U . . .
H26B H 0.697152 0.737873 0.637333 0.078 Uiso 1 1 calc R U . . .
H26C H 0.598986 0.708221 0.571345 0.078 Uiso 1 1 calc R U . . .
C31 C 0.46986(17) 0.56514(7) 0.56711(12) 0.0360(4) Uani 1 1 d . . . . .
C32 C 0.53971(19) 0.52730(7) 0.61396(13) 0.0415(5) Uani 1 1 d . . . . .
H32 H 0.510418 0.506043 0.655406 0.050 Uiso 1 1 calc R U . . .
C33 C 0.64983(19) 0.52015(8) 0.60144(14) 0.0449(5) Uani 1 1 d . . . . .
H33 H 0.696563 0.494228 0.633651 0.054 Uiso 1 1 calc R U . . .
C34 C 0.69123(18) 0.55133(8) 0.54118(14) 0.0430(5) Uani 1 1 d . . . . .
H34 H 0.767734 0.547833 0.532310 0.052 Uiso 1 1 calc R U . . .
C35 C 0.62002(17) 0.58774(8) 0.49386(13) 0.0376(4) Uani 1 1 d . . . . .
C36 C 0.66157(19) 0.62162(10) 0.42631(15) 0.0532(6) Uani 1 1 d . . . . .
H36A H 0.632678 0.608221 0.366775 0.080 Uiso 1 1 calc R U . . .
H36B H 0.745023 0.621514 0.436799 0.080 Uiso 1 1 calc R U . . .
H36C H 0.634130 0.657232 0.431284 0.080 Uiso 1 1 calc R U . . .
C41 C 0.19608(18) 0.58335(7) 0.48495(14) 0.0411(5) Uani 1 1 d . . . . .
C42 C 0.0899(2) 0.55962(9) 0.48220(18) 0.0558(6) Uani 1 1 d . . . . .
H42 H 0.074866 0.541336 0.532747 0.067 Uiso 1 1 calc R U . . .
C43 C 0.0067(2) 0.56227(10) 0.4076(2) 0.0637(7) Uani 1 1 d . . . . .
H43 H -0.063958 0.544869 0.405469 0.076 Uiso 1 1 calc R U . . .
C44 C 0.02796(19) 0.59042(9) 0.33669(18) 0.0542(6) Uani 1 1 d . . . . .
H44 H -0.028089 0.592880 0.284565 0.065 Uiso 1 1 calc R U . . .
C45 C 0.13194(18) 0.61539(8) 0.34132(15) 0.0433(5) Uani 1 1 d . . . . .
C46 C 0.1525(2) 0.64979(10) 0.26669(16) 0.0597(6) Uani 1 1 d . . . . .
H46A H 0.198144 0.679864 0.290690 0.090 Uiso 1 1 calc R U . . .
H46B H 0.079313 0.661761 0.233398 0.090 Uiso 1 1 calc R U . . .
H46C H 0.193318 0.630218 0.227210 0.090 Uiso 1 1 calc R U . . .
C50 C 0.44589(15) 0.69425(7) 0.27212(12) 0.0310(4) Uani 1 1 d . . . . .
C51 C 0.46382(16) 0.64880(7) 0.21548(12) 0.0342(4) Uani 1 1 d . . . . .
C52 C 0.4239(2) 0.59967(8) 0.23190(14) 0.0494(5) Uani 1 1 d . . . . .
H52 H 0.387637 0.594324 0.281630 0.059 Uiso 1 1 calc R U . . .
C53 C 0.4364(3) 0.55840(9) 0.17635(16) 0.0634(7) Uani 1 1 d . . . . .
H53 H 0.406572 0.525174 0.186729 0.076 Uiso 1 1 calc R U . . .
C54 C 0.4925(2) 0.56577(10) 0.10591(17) 0.0657(7) Uani 1 1 d . . . . .
H54 H 0.502192 0.537408 0.068215 0.079 Uiso 1 1 calc R U . . .
C55 C 0.51930(17) 0.65579(9) 0.14366(14) 0.0446(5) Uani 1 1 d . . . . .
H55 H 0.546688 0.689242 0.131546 0.053 Uiso 1 1 calc R U . . .
C56 C 0.5346(2) 0.61419(11) 0.08995(16) 0.0598(7) Uani 1 1 d . . . . .
H56 H 0.574267 0.618916 0.041911 0.072 Uiso 1 1 calc R U . . .
C60 C 0.33929(16) 0.69295(7) 0.59741(12) 0.0337(4) Uani 1 1 d . . . . .
C61 C 0.32527(15) 0.73964(7) 0.65217(12) 0.0331(4) Uani 1 1 d . . . . .
C62 C 0.34011(17) 0.78961(8) 0.62136(13) 0.0388(4) Uani 1 1 d . . . . .
H62 H 0.360110 0.794388 0.564577 0.047 Uiso 1 1 calc R U . . .
C63 C 0.32587(18) 0.83231(8) 0.67300(15) 0.0467(5) Uani 1 1 d . . . . .
H63 H 0.335983 0.866355 0.651605 0.056 Uiso 1 1 calc R U . . .
C64 C 0.29707(19) 0.82562(9) 0.75537(16) 0.0524(6) Uani 1 1 d . . . . .
H64 H 0.287632 0.855087 0.790755 0.063 Uiso 1 1 calc R U . . .
C65 C 0.2818(2) 0.77624(10) 0.78684(15) 0.0537(6) Uani 1 1 d . . . . .
H65 H 0.261837 0.771762 0.843684 0.064 Uiso 1 1 calc R U . . .
C66 C 0.29573(18) 0.73345(9) 0.73547(14) 0.0438(5) Uani 1 1 d . . . . .
H66 H 0.285072 0.699518 0.757121 0.053 Uiso 1 1 calc R U . . .
C1T C 1.0742(7) 0.4926(3) 0.1869(4) 0.257(5) Uani 1 1 d . . . . .
H1TA H 1.142124 0.484185 0.161853 0.386 Uiso 1 1 calc R U . . .
H1TB H 1.038528 0.460344 0.202524 0.386 Uiso 1 1 calc R U . . .
H1TC H 1.095883 0.513923 0.240134 0.386 Uiso 1 1 calc R U . . .
C2T C 0.9902(4) 0.5225(2) 0.1190(3) 0.1072(13) Uani 1 1 d . . . . .
C3T C 0.8830(5) 0.50847(13) 0.1047(3) 0.1051(14) Uani 1 1 d . . . . .
H3T H 0.861210 0.480513 0.138613 0.126 Uiso 1 1 calc R U . . .
C4T C 0.8007(4) 0.53151(19) 0.0441(3) 0.1169(14) Uani 1 1 d . . . . .
H4T H 0.724216 0.519589 0.035662 0.140 Uiso 1 1 calc R U . . .
C5T C 0.8311(5) 0.57228(19) -0.0043(3) 0.1206(17) Uani 1 1 d . . . . .
H5T H 0.776069 0.589350 -0.047038 0.145 Uiso 1 1 calc R U . . .
C6T C 0.9416(7) 0.58775(14) 0.0101(4) 0.139(3) Uani 1 1 d . . . . .
H6T H 0.964758 0.616150 -0.022135 0.167 Uiso 1 1 calc R U . . .
C7T C 1.0207(5) 0.5617(2) 0.0726(4) 0.131(2) Uani 1 1 d . . . . .
H7T H 1.098147 0.572421 0.082009 0.158 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 1.8404(14) . ?
Al1 C1 1.973(2) . ?
Al1 C21 1.995(2) . ?
Al1 C11 2.004(2) . ?
Al1 Li1 3.098(3) . ?
Al2 O3 1.8366(15) . ?
Al2 C3A 1.974(2) . ?
Al2 C3 1.974(2) . ?
Al2 C41 1.995(2) . ?
Al2 C31 2.007(2) . ?
Al2 Li2 3.078(3) . ?
Li1 O4 1.948(3) . ?
Li1 O2 1.998(3) . ?
Li1 N1 2.089(3) . ?
Li1 N2 2.098(3) . ?
Li1 Li2 2.680(4) . ?
Li2 O2 1.943(3) . ?
Li2 O4 1.998(3) . ?
Li2 N3 2.081(4) . ?
Li2 N4 2.101(4) . ?
O1 C50 1.277(2) . ?
O2 C50 1.246(2) . ?
O3 C60 1.280(2) . ?
O4 C60 1.247(2) . ?
N1 C15 1.349(3) . ?
N1 C11 1.372(2) . ?
N2 C25 1.345(2) . ?
N2 C21 1.370(2) . ?
N3 C35 1.347(3) . ?
N3 C31 1.372(2) . ?
N4 C45 1.347(3) . ?
N4 C41 1.374(3) . ?
C1 C2 1.491(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.466(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3A C4A 1.445(9) . ?
C3A H3C 0.9900 . ?
C3A H3D 0.9900 . ?
C4A H4D 0.9800 . ?
C4A H4E 0.9800 . ?
C4A H4F 0.9800 . ?
C11 C12 1.397(3) . ?
C12 C13 1.380(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.370(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.501(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C21 C22 1.395(3) . ?
C22 C23 1.380(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.372(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.494(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C31 C32 1.395(3) . ?
C32 C33 1.373(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.378(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.502(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C41 C42 1.400(3) . ?
C42 C43 1.379(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.366(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.387(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.500(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C50 C51 1.494(3) . ?
C51 C52 1.389(3) . ?
C51 C55 1.392(3) . ?
C52 C53 1.385(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.379(4) . ?
C53 H53 0.9500 . ?
C54 C56 1.381(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.382(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C60 C61 1.491(3) . ?
C61 C62 1.391(3) . ?
C61 C66 1.392(3) . ?
C62 C63 1.382(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.376(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.382(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.380(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C1T C2T 1.521(7) . ?
C1T H1TA 0.9800 . ?
C1T H1TB 0.9800 . ?
C1T H1TC 0.9800 . ?
C2T C3T 1.310(6) . ?
C2T C7T 1.323(6) . ?
C3T C4T 1.363(6) . ?
C3T H3T 0.9500 . ?
C4T C5T 1.369(6) . ?
C4T H4T 0.9500 . ?
C5T C6T 1.357(7) . ?
C5T H5T 0.9500 . ?
C6T C7T 1.392(8) . ?
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 104.68(9) . . ?
O1 Al1 C21 104.21(7) . . ?
C1 Al1 C21 115.90(9) . . ?
O1 Al1 C11 105.84(7) . . ?
C1 Al1 C11 115.53(10) . . ?
C21 Al1 C11 109.40(8) . . ?
O1 Al1 Li1 74.70(7) . . ?
C1 Al1 Li1 179.03(10) . . ?
C21 Al1 Li1 65.04(8) . . ?
C11 Al1 Li1 64.07(8) . . ?
O3 Al2 C3A 103.99(9) . . ?
O3 Al2 C3 103.99(9) . . ?
O3 Al2 C41 104.35(8) . . ?
C3A Al2 C41 116.13(10) . . ?
C3 Al2 C41 116.13(10) . . ?
O3 Al2 C31 104.87(7) . . ?
C3A Al2 C31 113.80(9) . . ?
C3 Al2 C31 113.80(9) . . ?
C41 Al2 C31 112.15(8) . . ?
O3 Al2 Li2 77.15(7) . . ?
C3A Al2 Li2 178.06(10) . . ?
C3 Al2 Li2 178.06(10) . . ?
C41 Al2 Li2 64.85(9) . . ?
C31 Al2 Li2 64.31(8) . . ?
O4 Li1 O2 94.28(14) . . ?
O4 Li1 N1 117.17(16) . . ?
O2 Li1 N1 104.26(15) . . ?
O4 Li1 N2 117.12(16) . . ?
O2 Li1 N2 101.92(15) . . ?
N1 Li1 N2 116.57(15) . . ?
O4 Li1 Li2 48.01(10) . . ?
O2 Li1 Li2 46.29(10) . . ?
N1 Li1 Li2 120.10(16) . . ?
N2 Li1 Li2 119.82(16) . . ?
O4 Li1 Al1 172.96(15) . . ?
O2 Li1 Al1 78.69(10) . . ?
N1 Li1 Al1 65.56(9) . . ?
N2 Li1 Al1 64.66(9) . . ?
Li2 Li1 Al1 124.97(13) . . ?
O2 Li2 O4 94.47(14) . . ?
O2 Li2 N3 118.43(17) . . ?
O4 Li2 N3 104.00(15) . . ?
O2 Li2 N4 115.14(17) . . ?
O4 Li2 N4 99.94(15) . . ?
N3 Li2 N4 118.35(16) . . ?
O2 Li2 Li1 48.03(10) . . ?
O4 Li2 Li1 46.45(10) . . ?
N3 Li2 Li1 122.63(16) . . ?
N4 Li2 Li1 115.08(16) . . ?
O2 Li2 Al2 171.25(16) . . ?
O4 Li2 Al2 76.91(10) . . ?
N3 Li2 Al2 65.91(9) . . ?
N4 Li2 Al2 65.76(9) . . ?
Li1 Li2 Al2 123.30(13) . . ?
C50 O1 Al1 137.61(12) . . ?
C50 O2 Li2 149.40(15) . . ?
C50 O2 Li1 124.91(15) . . ?
Li2 O2 Li1 85.69(13) . . ?
C60 O3 Al2 134.37(13) . . ?
C60 O4 Li1 146.82(15) . . ?
C60 O4 Li2 127.63(15) . . ?
Li1 O4 Li2 85.54(13) . . ?
C15 N1 C11 119.72(17) . . ?
C15 N1 Li1 130.15(16) . . ?
C11 N1 Li1 109.77(15) . . ?
C25 N2 C21 119.70(17) . . ?
C25 N2 Li1 128.91(16) . . ?
C21 N2 Li1 111.25(14) . . ?
C35 N3 C31 119.36(17) . . ?
C35 N3 Li2 130.66(15) . . ?
C31 N3 Li2 109.80(15) . . ?
C45 N4 C41 119.45(18) . . ?
C45 N4 Li2 130.97(16) . . ?
C41 N4 Li2 109.57(16) . . ?
C2 C1 Al1 115.42(17) . . ?
C2 C1 H1A 108.4 . . ?
Al1 C1 H1A 108.4 . . ?
C2 C1 H1B 108.4 . . ?
Al1 C1 H1B 108.4 . . ?
H1A C1 H1B 107.5 . . ?
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 114.54(18) . . ?
C4 C3 H3A 108.6 . . ?
Al2 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
Al2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
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 . . ?
C4A C3A Al2 122.0(4) . . ?
C4A C3A H3C 106.8 . . ?
Al2 C3A H3C 106.8 . . ?
C4A C3A H3D 106.8 . . ?
Al2 C3A H3D 106.8 . . ?
H3C C3A H3D 106.7 . . ?
C3A C4A H4D 109.5 . . ?
C3A C4A H4E 109.5 . . ?
H4D C4A H4E 109.5 . . ?
C3A C4A H4F 109.5 . . ?
H4D C4A H4F 109.5 . . ?
H4E C4A H4F 109.5 . . ?
N1 C11 C12 119.23(19) . . ?
N1 C11 Al1 119.51(13) . . ?
C12 C11 Al1 121.20(16) . . ?
C13 C12 C11 120.8(2) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 118.9(2) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 119.6(2) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
N1 C15 C14 121.7(2) . . ?
N1 C15 C16 118.25(18) . . ?
C14 C15 C16 120.1(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C21 C22 119.62(18) . . ?
N2 C21 Al1 118.20(13) . . ?
C22 C21 Al1 122.11(16) . . ?
C23 C22 C21 120.4(2) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 118.9(2) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C23 C24 C25 119.7(2) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
N2 C25 C24 121.5(2) . . ?
N2 C25 C26 118.02(18) . . ?
C24 C25 C26 120.46(19) . . ?
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 118.97(18) . . ?
N3 C31 Al2 118.95(14) . . ?
C32 C31 Al2 121.90(14) . . ?
C33 C32 C31 121.41(19) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C32 C33 C34 118.65(19) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 H33 120.7 . . ?
C33 C34 C35 119.1(2) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
N3 C35 C34 122.42(18) . . ?
N3 C35 C36 117.03(18) . . ?
C34 C35 C36 120.55(19) . . ?
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 118.8(2) . . ?
N4 C41 Al2 119.68(15) . . ?
C42 C41 Al2 121.41(17) . . ?
C43 C42 C41 121.3(2) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C44 C43 C42 118.7(2) . . ?
C44 C43 H43 120.7 . . ?
C42 C43 H43 120.7 . . ?
C43 C44 C45 119.6(2) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
N4 C45 C44 122.1(2) . . ?
N4 C45 C46 118.04(19) . . ?
C44 C45 C46 119.9(2) . . ?
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 . . ?
O2 C50 O1 124.01(17) . . ?
O2 C50 C51 120.65(16) . . ?
O1 C50 C51 115.33(16) . . ?
C52 C51 C55 119.11(19) . . ?
C52 C51 C50 121.21(18) . . ?
C55 C51 C50 119.67(18) . . ?
C53 C52 C51 120.5(2) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C54 C53 C52 119.7(2) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C53 C54 C56 120.3(2) . . ?
C53 C54 H54 119.9 . . ?
C56 C54 H54 119.9 . . ?
C56 C55 C51 120.1(2) . . ?
C56 C55 H55 119.9 . . ?
C51 C55 H55 119.9 . . ?
C54 C56 C55 120.2(2) . . ?
C54 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
O4 C60 O3 123.49(17) . . ?
O4 C60 C61 120.99(16) . . ?
O3 C60 C61 115.53(16) . . ?
C62 C61 C66 119.01(18) . . ?
C62 C61 C60 121.28(17) . . ?
C66 C61 C60 119.72(17) . . ?
C63 C62 C61 120.27(19) . . ?
C63 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C64 C63 C62 120.1(2) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C63 C64 C65 120.3(2) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C66 C65 C64 119.8(2) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C65 C66 C61 120.5(2) . . ?
C65 C66 H66 119.8 . . ?
C61 C66 H66 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 118.2(5) . . ?
C3T C2T C1T 118.8(6) . . ?
C7T C2T C1T 123.0(7) . . ?
C2T C3T C4T 124.0(4) . . ?
C2T C3T H3T 118.0 . . ?
C4T C3T H3T 118.0 . . ?
C3T C4T C5T 118.4(4) . . ?
C3T C4T H4T 120.8 . . ?
C5T C4T H4T 120.8 . . ?
C6T C5T C4T 118.5(5) . . ?
C6T C5T H5T 120.7 . . ?
C4T C5T H5T 120.7 . . ?
C5T C6T C7T 119.6(4) . . ?
C5T C6T H6T 120.2 . . ?
C7T C6T H6T 120.2 . . ?
C2T C7T C6T 121.3(5) . . ?
C2T C7T H7T 119.3 . . ?
C6T C7T H7T 119.3 . . ?

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 C50 178.55(19) . . . . ?
C21 Al1 O1 C50 56.4(2) . . . . ?
C11 Al1 O1 C50 -58.9(2) . . . . ?
Li1 Al1 O1 C50 -2.22(19) . . . . ?
C3A Al2 O3 C60 -174.20(19) . . . . ?
C3 Al2 O3 C60 -174.20(19) . . . . ?
C41 Al2 O3 C60 -52.0(2) . . . . ?
C31 Al2 O3 C60 66.0(2) . . . . ?
Li2 Al2 O3 C60 7.41(19) . . . . ?
C15 N1 C11 C12 2.9(3) . . . . ?
Li1 N1 C11 C12 -170.87(18) . . . . ?
C15 N1 C11 Al1 -174.15(14) . . . . ?
Li1 N1 C11 Al1 12.06(19) . . . . ?
N1 C11 C12 C13 -1.2(3) . . . . ?
Al1 C11 C12 C13 175.81(19) . . . . ?
C11 C12 C13 C14 -1.2(4) . . . . ?
C12 C13 C14 C15 2.0(4) . . . . ?
C11 N1 C15 C14 -2.2(3) . . . . ?
Li1 N1 C15 C14 170.1(2) . . . . ?
C11 N1 C15 C16 176.57(19) . . . . ?
Li1 N1 C15 C16 -11.1(3) . . . . ?
C13 C14 C15 N1 -0.3(4) . . . . ?
C13 C14 C15 C16 -179.0(2) . . . . ?
C25 N2 C21 C22 -3.7(3) . . . . ?
Li1 N2 C21 C22 172.38(18) . . . . ?
C25 N2 C21 Al1 173.21(14) . . . . ?
Li1 N2 C21 Al1 -10.70(19) . . . . ?
N2 C21 C22 C23 2.1(3) . . . . ?
Al1 C21 C22 C23 -174.65(18) . . . . ?
C21 C22 C23 C24 0.9(4) . . . . ?
C22 C23 C24 C25 -2.3(4) . . . . ?
C21 N2 C25 C24 2.3(3) . . . . ?
Li1 N2 C25 C24 -173.0(2) . . . . ?
C21 N2 C25 C26 -177.08(18) . . . . ?
Li1 N2 C25 C26 7.6(3) . . . . ?
C23 C24 C25 N2 0.7(4) . . . . ?
C23 C24 C25 C26 -179.9(2) . . . . ?
C35 N3 C31 C32 -2.5(3) . . . . ?
Li2 N3 C31 C32 173.13(17) . . . . ?
C35 N3 C31 Al2 172.75(14) . . . . ?
Li2 N3 C31 Al2 -11.62(19) . . . . ?
N3 C31 C32 C33 2.0(3) . . . . ?
Al2 C31 C32 C33 -173.11(16) . . . . ?
C31 C32 C33 C34 0.1(3) . . . . ?
C32 C33 C34 C35 -1.6(3) . . . . ?
C31 N3 C35 C34 1.0(3) . . . . ?
Li2 N3 C35 C34 -173.59(19) . . . . ?
C31 N3 C35 C36 -179.14(18) . . . . ?
Li2 N3 C35 C36 6.3(3) . . . . ?
C33 C34 C35 N3 1.1(3) . . . . ?
C33 C34 C35 C36 -178.7(2) . . . . ?
C45 N4 C41 C42 1.6(3) . . . . ?
Li2 N4 C41 C42 -179.36(18) . . . . ?
C45 N4 C41 Al2 -174.84(15) . . . . ?
Li2 N4 C41 Al2 4.2(2) . . . . ?
N4 C41 C42 C43 1.7(3) . . . . ?
Al2 C41 C42 C43 178.07(19) . . . . ?
C41 C42 C43 C44 -2.6(4) . . . . ?
C42 C43 C44 C45 0.1(4) . . . . ?
C41 N4 C45 C44 -4.1(3) . . . . ?
Li2 N4 C45 C44 177.1(2) . . . . ?
C41 N4 C45 C46 174.3(2) . . . . ?
Li2 N4 C45 C46 -4.5(3) . . . . ?
C43 C44 C45 N4 3.2(4) . . . . ?
C43 C44 C45 C46 -175.2(2) . . . . ?
Li2 O2 C50 O1 177.7(2) . . . . ?
Li1 O2 C50 O1 -3.1(3) . . . . ?
Li2 O2 C50 C51 -1.1(4) . . . . ?
Li1 O2 C50 C51 178.05(16) . . . . ?
Al1 O1 C50 O2 4.1(3) . . . . ?
Al1 O1 C50 C51 -177.06(13) . . . . ?
O2 C50 C51 C52 16.7(3) . . . . ?
O1 C50 C51 C52 -162.27(18) . . . . ?
O2 C50 C51 C55 -164.79(18) . . . . ?
O1 C50 C51 C55 16.3(3) . . . . ?
C55 C51 C52 C53 -1.6(3) . . . . ?
C50 C51 C52 C53 177.0(2) . . . . ?
C51 C52 C53 C54 2.2(4) . . . . ?
C52 C53 C54 C56 -0.9(4) . . . . ?
C52 C51 C55 C56 -0.3(3) . . . . ?
C50 C51 C55 C56 -178.90(19) . . . . ?
C53 C54 C56 C55 -1.0(4) . . . . ?
C51 C55 C56 C54 1.6(3) . . . . ?
Li1 O4 C60 O3 -179.4(2) . . . . ?
Li2 O4 C60 O3 1.8(3) . . . . ?
Li1 O4 C60 C61 0.5(4) . . . . ?
Li2 O4 C60 C61 -178.29(17) . . . . ?
Al2 O3 C60 O4 -8.6(3) . . . . ?
Al2 O3 C60 C61 171.52(13) . . . . ?
O4 C60 C61 C62 -0.8(3) . . . . ?
O3 C60 C61 C62 179.13(18) . . . . ?
O4 C60 C61 C66 178.61(18) . . . . ?
O3 C60 C61 C66 -1.5(3) . . . . ?
C66 C61 C62 C63 0.1(3) . . . . ?
C60 C61 C62 C63 179.53(18) . . . . ?
C61 C62 C63 C64 0.1(3) . . . . ?
C62 C63 C64 C65 -0.2(3) . . . . ?
C63 C64 C65 C66 0.1(4) . . . . ?
C64 C65 C66 C61 0.1(3) . . . . ?
C62 C61 C66 C65 -0.3(3) . . . . ?
C60 C61 C66 C65 -179.66(19) . . . . ?
C7T C2T C3T C4T 0.7(6) . . . . ?
C1T C2T C3T C4T -178.4(4) . . . . ?
C2T C3T C4T C5T -0.8(6) . . . . ?
C3T C4T C5T C6T 0.1(6) . . . . ?
C4T C5T C6T C7T 0.6(6) . . . . ?
C3T C2T C7T C6T 0.1(6) . . . . ?
C1T C2T C7T C6T 179.2(4) . . . . ?
C5T C6T C7T C2T -0.7(6) . . . . ?



