# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_dw1355
_database_code_depnum_ccdc_archive 'CCDC 1038241'
_audit_update_record             
;
2014-12-08 deposited with the CCDC.
2015-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
"'C68 H96 Al4 Li4 N12 O8, 0.5 (C4 H8 O),   0.5 (C6 11 H25)'"
_chemical_formula_sum            'C73 H107 Al4 Li4 N12 O8.50'
_chemical_formula_weight         1424.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_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                   15.8568(5)
_cell_length_b                   25.4155(9)
_cell_length_c                   20.1493(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.022(2)
_cell_angle_gamma                90.00
_cell_volume                     7970.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    259874
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      23.82

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3044
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_reflns_number            32127
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         23.80
_reflns_number_total             11879
_reflns_number_gt                7865
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
;
 HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 Disordered C-atoms of thf ligands were split on two positions and refined
 isotropically with occupancy factors. The structure contains non-
 coordinated solvent consisting of half a thf and half a hexane molecule 
 per formula unit, both are disordered over the same position. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0691P)²+11.0116P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11879
_refine_ls_number_parameters     926
_refine_ls_number_restraints     1553
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.1814
_refine_ls_wR_factor_gt          0.1567
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.71037(7) 0.26047(5) 0.31303(6) 0.0371(3) Uani 1 1 d . . .
Al2 Al 0.67823(7) 0.16154(5) 0.21329(6) 0.0372(3) Uani 1 1 d . . .
Al3 Al 0.74233(9) 0.06724(5) 0.31641(6) 0.0501(4) Uani 1 1 d . . .
Al4 Al 0.76372(7) 0.16630(4) 0.41899(6) 0.0366(3) Uani 1 1 d . . .
Li1 Li 0.8324(4) 0.2466(3) 0.2167(3) 0.0425(16) Uani 1 1 d . . .
Li2 Li 0.6400(4) 0.0651(3) 0.1565(4) 0.0515(18) Uani 1 1 d . . .
Li3 Li 0.8187(4) 0.0755(3) 0.4855(3) 0.0494(17) Uani 1 1 d . D .
Li4 Li 0.5915(4) 0.2387(3) 0.4098(3) 0.0487(17) Uani 1 1 d . . .
N1 N 0.78548(19) 0.23003(12) 0.38391(15) 0.0391(8) Uani 1 1 d . . .
N2 N 0.7997(2) 0.30039(13) 0.29186(16) 0.0422(8) Uani 1 1 d D . .
H2N H 0.800(3) 0.3246(13) 0.2658(17) 0.051 Uiso 1 1 d D . .
C1 C 0.8580(2) 0.26217(15) 0.39861(19) 0.0381(9) Uani 1 1 d . . .
C2 C 0.8660(2) 0.30172(15) 0.34974(19) 0.0395(9) Uani 1 1 d . . .
C3 C 0.9346(3) 0.33648(16) 0.3606(2) 0.0480(11) Uani 1 1 d . . .
H3 H 0.9387 0.3629 0.3281 0.058 Uiso 1 1 calc R . .
C4 C 0.9972(3) 0.33298(18) 0.4187(2) 0.0570(12) Uani 1 1 d . . .
H4 H 1.0449 0.3563 0.4254 0.068 Uiso 1 1 calc R . .
C5 C 0.9900(3) 0.29556(18) 0.4666(2) 0.0558(12) Uani 1 1 d . . .
H5 H 1.0328 0.2935 0.5065 0.067 Uiso 1 1 calc R . .
C6 C 0.9210(2) 0.26065(16) 0.4573(2) 0.0452(10) Uani 1 1 d . . .
H6 H 0.9168 0.2355 0.4913 0.054 Uiso 1 1 calc R . .
N3 N 0.64337(18) 0.22375(13) 0.24345(15) 0.0405(8) Uani 1 1 d . . .
N4 N 0.6123(2) 0.29325(13) 0.33177(17) 0.0445(8) Uani 1 1 d D . .
H4N H 0.611(3) 0.3211(11) 0.3522(19) 0.053 Uiso 1 1 d D . .
C7 C 0.5627(2) 0.24758(16) 0.2288(2) 0.0427(10) Uani 1 1 d . . .
C8 C 0.5453(2) 0.28638(16) 0.2751(2) 0.0452(10) Uani 1 1 d . . .
C9 C 0.4677(3) 0.31296(19) 0.2635(2) 0.0588(12) Uani 1 1 d . . .
H9 H 0.4571 0.3394 0.2941 0.071 Uiso 1 1 calc R . .
C10 C 0.4052(3) 0.3011(2) 0.2072(3) 0.0715(15) Uani 1 1 d . . .
H10 H 0.3517 0.3191 0.1999 0.086 Uiso 1 1 calc R . .
C11 C 0.4204(3) 0.2640(2) 0.1624(2) 0.0655(14) Uani 1 1 d . . .
H11 H 0.3773 0.2559 0.1241 0.079 Uiso 1 1 calc R . .
C12 C 0.4987(3) 0.23779(19) 0.1723(2) 0.0536(11) Uani 1 1 d . . .
H12 H 0.5090 0.2126 0.1399 0.064 Uiso 1 1 calc R . .
N5 N 0.6602(2) 0.14504(14) 0.12070(16) 0.0442(8) Uani 1 1 d D . .
H5N H 0.620(2) 0.1502(16) 0.0897(16) 0.053 Uiso 1 1 d D . .
N6 N 0.7961(2) 0.16488(13) 0.21234(16) 0.0393(8) Uani 1 1 d D . .
H6N H 0.835(2) 0.1554(15) 0.2423(16) 0.047 Uiso 1 1 d D . .
C13 C 0.7382(3) 0.14210(15) 0.09782(19) 0.0423(10) Uani 1 1 d . . .
C14 C 0.8123(2) 0.14868(15) 0.1491(2) 0.0409(10) Uani 1 1 d . . .
C15 C 0.8920(3) 0.14039(16) 0.1331(2) 0.0511(11) Uani 1 1 d . . .
H15 H 0.9419 0.1429 0.1675 0.061 Uiso 1 1 calc R . .
C16 C 0.9005(3) 0.12835(19) 0.0666(3) 0.0642(13) Uani 1 1 d . . .
H16 H 0.9558 0.1224 0.0564 0.077 Uiso 1 1 calc R . .
C17 C 0.8285(3) 0.12513(19) 0.0164(2) 0.0647(13) Uani 1 1 d . . .
H17 H 0.8341 0.1186 -0.0290 0.078 Uiso 1 1 calc R . .
C18 C 0.7476(3) 0.13152(18) 0.0322(2) 0.0563(12) Uani 1 1 d . . .
H18 H 0.6980 0.1286 -0.0025 0.068 Uiso 1 1 calc R . .
N7 N 0.6546(2) 0.10048(13) 0.25572(15) 0.0424(8) Uani 1 1 d . . .
N8 N 0.6642(3) 0.01926(17) 0.3356(2) 0.0819(14) Uani 1 1 d D . .
H8N H 0.671(4) -0.0062(15) 0.361(2) 0.098 Uiso 1 1 d D . .
C19 C 0.5759(3) 0.08139(18) 0.2685(2) 0.0504(11) Uani 1 1 d . . .
C20 C 0.5810(4) 0.0358(2) 0.3104(2) 0.0701(15) Uani 1 1 d . . .
C21 C 0.5058(4) 0.0132(3) 0.3227(3) 0.097(2) Uani 1 1 d . . .
H21 H 0.5093 -0.0172 0.3504 0.117 Uiso 1 1 calc R . .
C22 C 0.4262(4) 0.0339(3) 0.2959(3) 0.100(2) Uani 1 1 d . . .
H22 H 0.3756 0.0175 0.3046 0.120 Uiso 1 1 calc R . .
C23 C 0.4205(3) 0.0783(3) 0.2566(3) 0.0805(17) Uani 1 1 d . . .
H23 H 0.3659 0.0930 0.2384 0.097 Uiso 1 1 calc R . .
C24 C 0.4956(3) 0.1022(2) 0.2432(2) 0.0575(12) Uani 1 1 d . . .
H24 H 0.4910 0.1332 0.2163 0.069 Uiso 1 1 calc R . .
N9 N 0.81008(19) 0.10682(12) 0.38557(15) 0.0401(8) Uani 1 1 d . . .
N10 N 0.8394(3) 0.04608(16) 0.28714(19) 0.0655(12) Uani 1 1 d D . .
H10N H 0.845(3) 0.0254(17) 0.258(2) 0.079 Uiso 1 1 d D . .
C25 C 0.8956(2) 0.10397(15) 0.37535(19) 0.0401(9) Uani 1 1 d . . .
C26 C 0.9116(3) 0.07163(17) 0.3214(2) 0.0526(12) Uani 1 1 d . . .
C27 C 0.9946(3) 0.0686(2) 0.3078(2) 0.0672(14) Uani 1 1 d . . .
H27 H 1.0045 0.0480 0.2708 0.081 Uiso 1 1 calc R . .
C28 C 1.0625(3) 0.0948(2) 0.3469(3) 0.0692(15) Uani 1 1 d . . .
H28 H 1.1186 0.0919 0.3371 0.083 Uiso 1 1 calc R . .
C29 C 1.0484(3) 0.12510(19) 0.4002(2) 0.0566(12) Uani 1 1 d . . .
H29 H 1.0951 0.1427 0.4279 0.068 Uiso 1 1 calc R . .
C30 C 0.9657(3) 0.13012(16) 0.4137(2) 0.0463(10) Uani 1 1 d . . .
H30 H 0.9569 0.1519 0.4501 0.056 Uiso 1 1 calc R . .
N11 N 0.7778(2) 0.15622(13) 0.51289(16) 0.0408(8) Uani 1 1 d D . .
H11N H 0.816(2) 0.1626(16) 0.5457(15) 0.049 Uiso 1 1 d D . .
N12 N 0.6451(2) 0.15944(13) 0.41550(16) 0.0412(8) Uani 1 1 d D . .
H12N H 0.610(2) 0.1487(15) 0.3830(15) 0.049 Uiso 1 1 d D . .
C31 C 0.6994(2) 0.14781(15) 0.53358(19) 0.0382(9) Uani 1 1 d . . .
C32 C 0.6269(2) 0.14644(15) 0.4796(2) 0.0403(9) Uani 1 1 d . . .
C33 C 0.5478(2) 0.13436(17) 0.4941(2) 0.0505(11) Uani 1 1 d . . .
H33 H 0.4992 0.1326 0.4583 0.061 Uiso 1 1 calc R . .
C34 C 0.5375(3) 0.12461(18) 0.5604(2) 0.0580(12) Uani 1 1 d . . .
H34 H 0.4824 0.1159 0.5692 0.070 Uiso 1 1 calc R . .
C35 C 0.6071(3) 0.12759(18) 0.6128(2) 0.0538(11) Uani 1 1 d . . .
H35 H 0.6000 0.1220 0.6580 0.065 Uiso 1 1 calc R . .
C36 C 0.6879(3) 0.13886(16) 0.5993(2) 0.0464(10) Uani 1 1 d . . .
H36 H 0.7359 0.1405 0.6356 0.056 Uiso 1 1 calc R . .
O1 O 0.78813(18) 0.28712(12) 0.13561(14) 0.0574(8) Uani 1 1 d DU A .
C37 C 0.7084(3) 0.3149(2) 0.1261(2) 0.0769(16) Uani 1 1 d DU . .
H37A H 0.7168 0.3528 0.1179 0.092 Uiso 0.62(3) 1 calc PR A 1
H37B H 0.6809 0.3111 0.1660 0.092 Uiso 0.62(3) 1 calc PR A 1
H37C H 0.7188 0.3516 0.1421 0.092 Uiso 0.38(3) 1 calc PR A 2
H37D H 0.6700 0.2980 0.1532 0.092 Uiso 0.38(3) 1 calc PR A 2
C38 C 0.6572(5) 0.2899(6) 0.0670(5) 0.064(3) Uiso 0.62(3) 1 d PDU A 1
H38A H 0.6114 0.3138 0.0442 0.077 Uiso 0.62(3) 1 calc PR A 1
H38B H 0.6305 0.2571 0.0796 0.077 Uiso 0.62(3) 1 calc PR A 1
C39 C 0.7215(3) 0.2782(2) 0.0215(2) 0.0758(15) Uani 1 1 d DU . .
H39A H 0.7086 0.2441 -0.0020 0.091 Uiso 0.62(3) 1 calc PR A 1
H39B H 0.7210 0.3063 -0.0125 0.091 Uiso 0.62(3) 1 calc PR A 1
H39C H 0.6953 0.2428 0.0153 0.091 Uiso 0.38(3) 1 calc PR A 2
H39D H 0.7285 0.2920 -0.0231 0.091 Uiso 0.38(3) 1 calc PR A 2
C40 C 0.8069(3) 0.2763(2) 0.0699(2) 0.0583(12) Uani 1 1 d DU A .
H40A H 0.8336 0.2411 0.0691 0.070 Uiso 1 1 calc R . .
H40B H 0.8467 0.3030 0.0576 0.070 Uiso 1 1 calc R . .
C38' C 0.6669(9) 0.3149(9) 0.0547(6) 0.062(5) Uiso 0.38(3) 1 d PDU A 2
H38C H 0.6662 0.3508 0.0353 0.074 Uiso 0.38(3) 1 calc PR A 2
H38D H 0.6071 0.3019 0.0489 0.074 Uiso 0.38(3) 1 calc PR A 2
O2 O 0.95539(16) 0.24697(11) 0.23070(14) 0.0497(7) Uani 1 1 d DU B .
C41 C 1.0101(3) 0.2831(2) 0.2060(3) 0.0740(15) Uani 1 1 d DU B .
H41A H 0.9859 0.3191 0.2045 0.089 Uiso 1 1 calc R . .
H41B H 1.0171 0.2731 0.1599 0.089 Uiso 1 1 calc R . .
C42 C 1.0956(3) 0.2807(2) 0.2547(3) 0.0914(19) Uani 1 1 d DU . .
H42A H 1.0987 0.3072 0.2911 0.110 Uiso 0.70(2) 1 calc PR B 1
H42B H 1.1442 0.2861 0.2310 0.110 Uiso 0.70(2) 1 calc PR B 1
H42C H 1.1410 0.2682 0.2310 0.110 Uiso 0.30(2) 1 calc PR B 2
H42D H 1.1117 0.3161 0.2734 0.110 Uiso 0.30(2) 1 calc PR B 2
C43 C 1.0947(4) 0.2244(4) 0.2825(6) 0.067(3) Uiso 0.70(2) 1 d PDU B 1
H43A H 1.1131 0.1985 0.2514 0.081 Uiso 0.70(2) 1 calc PR B 1
H43B H 1.1323 0.2213 0.3276 0.081 Uiso 0.70(2) 1 calc PR B 1
C44 C 1.0038(3) 0.21732(19) 0.2865(2) 0.0627(13) Uani 1 1 d DU . .
H44A H 0.9879 0.1796 0.2825 0.075 Uiso 0.70(2) 1 calc PR B 1
H44B H 0.9925 0.2308 0.3301 0.075 Uiso 0.70(2) 1 calc PR B 1
H44C H 1.0137 0.1810 0.2719 0.075 Uiso 0.30(2) 1 calc PR B 2
H44D H 0.9716 0.2154 0.3240 0.075 Uiso 0.30(2) 1 calc PR B 2
C43' C 1.0864(8) 0.2444(7) 0.3092(8) 0.043(5) Uiso 0.30(2) 1 d PDU B 2
H43C H 1.0862 0.2638 0.3518 0.052 Uiso 0.30(2) 1 calc PR B 2
H43D H 1.1343 0.2187 0.3170 0.052 Uiso 0.30(2) 1 calc PR B 2
O3 O 0.52905(18) 0.04161(12) 0.10252(15) 0.0596(8) Uani 1 1 d DU C .
C45 C 0.4854(3) -0.0045(2) 0.1198(3) 0.0857(17) Uani 1 1 d DU . .
H45A H 0.4917 -0.0077 0.1694 0.103 Uiso 0.57(2) 1 calc PR C 1
H45B H 0.5093 -0.0365 0.1023 0.103 Uiso 0.57(2) 1 calc PR C 1
H45C H 0.4683 -0.0004 0.1642 0.103 Uiso 0.43(2) 1 calc PR C 2
H45D H 0.5219 -0.0362 0.1207 0.103 Uiso 0.43(2) 1 calc PR C 2
C46 C 0.3927(7) 0.0023(6) 0.0874(8) 0.109(5) Uiso 0.57(2) 1 d PDU C 1
H46A H 0.3585 0.0135 0.1211 0.130 Uiso 0.57(2) 1 calc PR C 1
H46B H 0.3686 -0.0309 0.0662 0.130 Uiso 0.57(2) 1 calc PR C 1
C47 C 0.3930(7) 0.0449(4) 0.0342(7) 0.092(4) Uiso 0.57(2) 1 d PDU C 1
H47A H 0.3991 0.0295 -0.0097 0.111 Uiso 0.57(2) 1 calc PR C 1
H47B H 0.3398 0.0662 0.0279 0.111 Uiso 0.57(2) 1 calc PR C 1
C48 C 0.4684(3) 0.0764(2) 0.0633(3) 0.0814(16) Uani 1 1 d DU . .
H48A H 0.4934 0.0928 0.0269 0.098 Uiso 0.57(2) 1 calc PR C 1
H48B H 0.4520 0.1046 0.0922 0.098 Uiso 0.57(2) 1 calc PR C 1
H48C H 0.4766 0.0787 0.0159 0.098 Uiso 0.43(2) 1 calc PR C 2
H48D H 0.4711 0.1121 0.0832 0.098 Uiso 0.43(2) 1 calc PR C 2
C46' C 0.4060(9) -0.0076(6) 0.0620(9) 0.076(5) Uiso 0.43(2) 1 d PU C 2
H46C H 0.4215 -0.0142 0.0174 0.091 Uiso 0.43(2) 1 calc PR C 2
H46D H 0.3636 -0.0340 0.0708 0.091 Uiso 0.43(2) 1 calc PR C 2
C47' C 0.3774(8) 0.0460(5) 0.0690(10) 0.067(5) Uiso 0.43(2) 1 d PU C 2
H47C H 0.3605 0.0521 0.1132 0.081 Uiso 0.43(2) 1 calc PR C 2
H47D H 0.3297 0.0560 0.0319 0.081 Uiso 0.43(2) 1 calc PR C 2
O4 O 0.7167(2) 0.00603(11) 0.14479(16) 0.0621(8) Uani 1 1 d DU . .
C49 C 0.7838(3) 0.00478(19) 0.1061(3) 0.0678(14) Uani 1 1 d DU . .
H49A H 0.8263 0.0329 0.1212 0.081 Uiso 1 1 calc R . .
H49B H 0.7596 0.0101 0.0575 0.081 Uiso 1 1 calc R . .
C50 C 0.8250(5) -0.0478(2) 0.1173(4) 0.117(2) Uani 1 1 d DU . .
H50A H 0.8095 -0.0699 0.0763 0.140 Uiso 1 1 calc R . .
H50B H 0.8883 -0.0443 0.1285 0.140 Uiso 1 1 calc R . .
C51 C 0.7927(4) -0.0714(2) 0.1741(4) 0.118(3) Uani 1 1 d DU . .
H51A H 0.8330 -0.0650 0.2173 0.141 Uiso 1 1 calc R . .
H51B H 0.7848 -0.1099 0.1676 0.141 Uiso 1 1 calc R . .
C52 C 0.7099(4) -0.04518(19) 0.1736(3) 0.0882(18) Uani 1 1 d DU . .
H52A H 0.6624 -0.0654 0.1460 0.106 Uiso 1 1 calc R . .
H52B H 0.6988 -0.0421 0.2201 0.106 Uiso 1 1 calc R . .
O5 O 0.74836(18) 0.01568(11) 0.50376(15) 0.0558(8) Uani 1 1 d DU . .
C53 C 0.7807(8) -0.0360(4) 0.5195(9) 0.104(5) Uiso 0.550(15) 1 d PDU D 1
H53A H 0.8365 -0.0345 0.5515 0.125 Uiso 0.550(15) 1 calc PR D 1
H53B H 0.7892 -0.0544 0.4780 0.125 Uiso 0.550(15) 1 calc PR D 1
C54 C 0.7151(6) -0.0641(5) 0.5509(7) 0.089(4) Uiso 0.550(15) 1 d PDU D 1
H54A H 0.7255 -0.0587 0.6005 0.107 Uiso 0.550(15) 1 calc PR D 1
H54B H 0.7146 -0.1023 0.5412 0.107 Uiso 0.550(15) 1 calc PR D 1
C55 C 0.6315(6) -0.0379(3) 0.5161(7) 0.073(3) Uiso 0.550(15) 1 d PDU D 1
H55A H 0.6069 -0.0560 0.4733 0.088 Uiso 0.550(15) 1 calc PR D 1
H55B H 0.5885 -0.0378 0.5458 0.088 Uiso 0.550(15) 1 calc PR D 1
C56 C 0.6578(5) 0.0147(3) 0.5036(6) 0.053(3) Uiso 0.550(15) 1 d PDU D 1
H56A H 0.6258 0.0271 0.4593 0.064 Uiso 0.550(15) 1 calc PR D 1
H56B H 0.6446 0.0387 0.5390 0.064 Uiso 0.550(15) 1 calc PR D 1
C53' C 0.7761(6) -0.0369(3) 0.4932(7) 0.052(3) Uiso 0.450(15) 1 d PDU D 2
H53C H 0.8320 -0.0440 0.5233 0.063 Uiso 0.450(15) 1 calc PR D 2
H53D H 0.7833 -0.0413 0.4458 0.063 Uiso 0.450(15) 1 calc PR D 2
C54' C 0.7111(7) -0.0733(4) 0.5082(8) 0.075(4) Uiso 0.450(15) 1 d PDU D 2
H54C H 0.7383 -0.1036 0.5349 0.090 Uiso 0.450(15) 1 calc PR D 2
H54D H 0.6748 -0.0865 0.4660 0.090 Uiso 0.450(15) 1 calc PR D 2
C55' C 0.6588(11) -0.0416(5) 0.5483(9) 0.091(5) Uiso 0.450(15) 1 d PDU D 2
H55C H 0.5974 -0.0515 0.5359 0.109 Uiso 0.450(15) 1 calc PR D 2
H55D H 0.6786 -0.0479 0.5973 0.109 Uiso 0.450(15) 1 calc PR D 2
C56' C 0.6706(8) 0.0137(4) 0.5321(9) 0.070(4) Uiso 0.450(15) 1 d PDU D 2
H56C H 0.6206 0.0267 0.4989 0.084 Uiso 0.450(15) 1 calc PR D 2
H56D H 0.6770 0.0357 0.5734 0.084 Uiso 0.450(15) 1 calc PR D 2
O6 O 0.92162(18) 0.06185(13) 0.55443(15) 0.0629(9) Uani 1 1 d DU . .
C57 C 1.0068(7) 0.0804(6) 0.5660(5) 0.100(4) Uiso 0.502(9) 1 d PDU D 1
H57A H 1.0061 0.1186 0.5562 0.120 Uiso 0.502(9) 1 calc PR D 1
H57B H 1.0379 0.0628 0.5341 0.120 Uiso 0.502(9) 1 calc PR D 1
C58 C 1.0527(7) 0.0719(7) 0.6333(6) 0.093(4) Uiso 0.502(9) 1 d PDU D 1
H58A H 1.0891 0.1027 0.6494 0.112 Uiso 0.502(9) 1 calc PR D 1
H58B H 1.0898 0.0404 0.6352 0.112 Uiso 0.502(9) 1 calc PR D 1
C59 C 0.9866(5) 0.0641(4) 0.6756(4) 0.053(3) Uiso 0.502(9) 1 d PDU D 1
H59A H 0.9789 0.0964 0.7013 0.063 Uiso 0.502(9) 1 calc PR D 1
H59B H 1.0024 0.0346 0.7078 0.063 Uiso 0.502(9) 1 calc PR D 1
C60 C 0.9049(5) 0.0512(4) 0.6236(4) 0.050(2) Uiso 0.502(9) 1 d PDU D 1
H60A H 0.8892 0.0138 0.6276 0.060 Uiso 0.502(9) 1 calc PR D 1
H60B H 0.8566 0.0733 0.6321 0.060 Uiso 0.502(9) 1 calc PR D 1
C57' C 1.0024(5) 0.0364(4) 0.5470(4) 0.056(3) Uiso 0.498(9) 1 d PDU D 2
H57C H 0.9998 -0.0019 0.5552 0.067 Uiso 0.498(9) 1 calc PR D 2
H57D H 1.0138 0.0420 0.5009 0.067 Uiso 0.498(9) 1 calc PR D 2
C58' C 1.0688(6) 0.0605(4) 0.5966(6) 0.077(3) Uiso 0.498(9) 1 d PDU D 2
H58C H 1.1006 0.0871 0.5752 0.092 Uiso 0.498(9) 1 calc PR D 2
H58D H 1.1099 0.0337 0.6190 0.092 Uiso 0.498(9) 1 calc PR D 2
C59' C 1.0226(7) 0.0862(5) 0.6473(5) 0.076(4) Uiso 0.498(9) 1 d PDU D 2
H59C H 1.0427 0.0713 0.6930 0.091 Uiso 0.498(9) 1 calc PR D 2
H59D H 1.0330 0.1246 0.6491 0.091 Uiso 0.498(9) 1 calc PR D 2
C60' C 0.9299(8) 0.0749(7) 0.6234(6) 0.117(5) Uiso 0.498(9) 1 d PDU D 2
H60C H 0.9113 0.0452 0.6489 0.141 Uiso 0.498(9) 1 calc PR D 2
H60D H 0.8946 0.1061 0.6290 0.141 Uiso 0.498(9) 1 calc PR D 2
O7 O 0.6308(2) 0.28152(12) 0.49038(14) 0.0612(8) Uani 1 1 d DU . .
C61 C 0.7134(4) 0.3066(3) 0.5025(3) 0.0945(19) Uani 1 1 d DU . .
H61A H 0.7148 0.3345 0.4684 0.113 Uiso 1 1 calc R . .
H61B H 0.7587 0.2806 0.4989 0.113 Uiso 1 1 calc R . .
C62 C 0.7286(4) 0.3294(3) 0.5700(3) 0.107(2) Uani 1 1 d DU . .
H62A H 0.7073 0.3660 0.5692 0.128 Uiso 1 1 calc R . .
H62B H 0.7904 0.3288 0.5908 0.128 Uiso 1 1 calc R . .
C63 C 0.6779(4) 0.2938(3) 0.6070(3) 0.108(2) Uani 1 1 d DU . .
H63A H 0.6571 0.3131 0.6434 0.130 Uiso 1 1 calc R . .
H63B H 0.7133 0.2637 0.6272 0.130 Uiso 1 1 calc R . .
C64 C 0.6037(3) 0.2753(2) 0.5541(2) 0.0666(14) Uani 1 1 d DU . .
H64A H 0.5904 0.2380 0.5617 0.080 Uiso 1 1 calc R . .
H64B H 0.5519 0.2967 0.5553 0.080 Uiso 1 1 calc R . .
O8 O 0.46674(16) 0.23150(12) 0.39553(14) 0.0540(8) Uani 1 1 d DU . .
C65 C 0.4104(3) 0.2675(2) 0.4194(3) 0.0724(14) Uani 1 1 d DU . .
H65A H 0.4330 0.3038 0.4192 0.087 Uiso 1 1 calc R . .
H65B H 0.4050 0.2585 0.4662 0.087 Uiso 1 1 calc R . .
C66 C 0.3248(3) 0.2635(2) 0.3730(3) 0.0792(16) Uani 1 1 d DU . .
H66A H 0.3200 0.2889 0.3352 0.095 Uiso 1 1 calc R . .
H66B H 0.2772 0.2696 0.3975 0.095 Uiso 1 1 calc R . .
C67 C 0.3250(3) 0.2074(2) 0.3479(3) 0.0828(17) Uani 1 1 d DU . .
H67A H 0.3065 0.1826 0.3802 0.099 Uiso 1 1 calc R . .
H67B H 0.2869 0.2034 0.3032 0.099 Uiso 1 1 calc R . .
C68 C 0.4177(3) 0.19847(19) 0.3433(2) 0.0591(12) Uani 1 1 d DU . .
H68A H 0.4335 0.1610 0.3514 0.071 Uiso 1 1 calc R . .
H68B H 0.4281 0.2087 0.2982 0.071 Uiso 1 1 calc R . .
C1H C 0.2225(12) 0.4054(8) 0.3055(10) 0.168(7) Uiso 0.50 1 d PDU E 1
H1H1 H 0.2100 0.3712 0.2835 0.252 Uiso 0.50 1 calc PR E 1
H1H2 H 0.1704 0.4271 0.2975 0.252 Uiso 0.50 1 calc PR E 1
H1H3 H 0.2418 0.4003 0.3543 0.252 Uiso 0.50 1 calc PR E 1
C2H C 0.2834(13) 0.4293(8) 0.2805(9) 0.155(6) Uiso 0.50 1 d PDU E 1
H2H1 H 0.2590 0.4335 0.2317 0.186 Uiso 0.50 1 calc PR E 1
H2H2 H 0.3295 0.4027 0.2830 0.186 Uiso 0.50 1 calc PR E 1
C3H C 0.325(3) 0.4749(14) 0.2986(16) 0.343(15) Uiso 0.50 1 d PDU E 1
H3H1 H 0.3837 0.4719 0.2885 0.412 Uiso 0.50 1 calc PR E 1
H3H2 H 0.2952 0.5032 0.2696 0.412 Uiso 0.50 1 calc PR E 1
C4H C 0.333(2) 0.4899(16) 0.3624(16) 0.320(15) Uiso 0.50 1 d PDU E 1
H4H1 H 0.3423 0.4567 0.3884 0.384 Uiso 0.50 1 calc PR E 1
H4H2 H 0.2740 0.5014 0.3659 0.384 Uiso 0.50 1 calc PR E 1
C5H C 0.385(3) 0.5249(14) 0.401(2) 0.386(19) Uiso 0.50 1 d PDU E 1
H5H1 H 0.3486 0.5481 0.4231 0.463 Uiso 0.50 1 calc PR E 1
H5H2 H 0.4115 0.5471 0.3701 0.463 Uiso 0.50 1 calc PR E 1
C6H C 0.448(2) 0.5045(16) 0.4485(19) 0.37(2) Uiso 0.50 1 d PDU E 1
H6H1 H 0.4830 0.5331 0.4717 0.556 Uiso 0.50 1 calc PR E 1
H6H2 H 0.4838 0.4811 0.4272 0.556 Uiso 0.50 1 calc PR E 1
H6H3 H 0.4222 0.4846 0.4813 0.556 Uiso 0.50 1 calc PR E 1
O1T O 0.3601(16) 0.5530(7) 0.3332(13) 0.282(9) Uiso 0.50 1 d PDU F 2
C1T C 0.4309(17) 0.5193(11) 0.3685(19) 0.319(16) Uiso 0.50 1 d PDU F 2
H1T1 H 0.4835 0.5268 0.3505 0.382 Uiso 0.50 1 calc PR F 2
H1T2 H 0.4428 0.5283 0.4173 0.382 Uiso 0.50 1 calc PR F 2
C2T C 0.4109(19) 0.4627(10) 0.3607(16) 0.264(12) Uiso 0.50 1 d PDU F 2
H2T1 H 0.4174 0.4453 0.4053 0.316 Uiso 0.50 1 calc PR F 2
H2T2 H 0.4492 0.4452 0.3340 0.316 Uiso 0.50 1 calc PR F 2
C3T C 0.318(2) 0.4608(10) 0.323(2) 0.311(14) Uiso 0.50 1 d PDU F 2
H3T1 H 0.3073 0.4315 0.2907 0.374 Uiso 0.50 1 calc PR F 2
H3T2 H 0.2771 0.4586 0.3550 0.374 Uiso 0.50 1 calc PR F 2
C4T C 0.3143(16) 0.5136(10) 0.2890(12) 0.226(11) Uiso 0.50 1 d PDU F 2
H4T1 H 0.3398 0.5105 0.2480 0.271 Uiso 0.50 1 calc PR F 2
H4T2 H 0.2537 0.5245 0.2748 0.271 Uiso 0.50 1 calc PR F 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N3 1.843(3) . ?
Al1 N1 1.846(3) . ?
Al1 N2 1.858(4) . ?
Al1 N4 1.865(3) . ?
Al1 Li4 3.011(7) . ?
Al1 Li1 3.012(7) . ?
Al2 N3 1.818(3) . ?
Al2 N7 1.845(3) . ?
Al2 N6 1.874(3) . ?
Al2 N5 1.880(3) . ?
Al2 Li2 2.724(7) . ?
Al2 Li1 3.254(7) . ?
Al3 N8 1.831(5) . ?
Al3 N10 1.832(5) . ?
Al3 N7 1.869(3) . ?
Al3 N9 1.880(3) . ?
Al4 N1 1.826(3) . ?
Al4 N9 1.862(3) . ?
Al4 N12 1.877(3) . ?
Al4 N11 1.880(3) . ?
Al4 Li3 2.727(7) . ?
Al4 Li4 3.269(7) . ?
Li1 O2 1.917(7) . ?
Li1 O1 1.944(7) . ?
Li1 N6 2.153(7) . ?
Li1 N2 2.175(8) . ?
Li1 H2N 2.32(4) . ?
Li2 O4 1.974(8) . ?
Li2 O3 1.976(7) . ?
Li2 N7 2.165(8) . ?
Li2 N5 2.199(8) . ?
Li2 C19 2.679(9) . ?
Li3 O5 1.961(7) . ?
Li3 O6 1.962(7) . ?
Li3 N9 2.145(7) . ?
Li3 N11 2.252(8) . ?
Li4 O8 1.952(7) . ?
Li4 O7 1.956(8) . ?
Li4 N4 2.168(8) . ?
Li4 N12 2.181(8) . ?
Li4 C32 2.737(8) . ?
N1 C1 1.395(5) . ?
N2 C2 1.413(5) . ?
N2 H2N 0.81(2) . ?
C1 C6 1.395(5) . ?
C1 C2 1.430(5) . ?
C2 C3 1.386(5) . ?
C3 C4 1.385(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
N3 C7 1.395(5) . ?
N4 C8 1.414(5) . ?
N4 H4N 0.82(2) . ?
C7 C12 1.394(5) . ?
C7 C8 1.421(6) . ?
C8 C9 1.384(6) . ?
C9 C10 1.389(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.360(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
N5 C13 1.402(5) . ?
N5 H5N 0.82(2) . ?
N6 C14 1.409(5) . ?
N6 H6N 0.81(2) . ?
C13 C18 1.385(6) . ?
C13 C14 1.419(5) . ?
C14 C15 1.378(5) . ?
C15 C16 1.404(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
N7 C19 1.407(5) . ?
N8 C20 1.386(7) . ?
N8 H8N 0.82(2) . ?
C19 C24 1.383(6) . ?
C19 C20 1.427(6) . ?
C20 C21 1.387(7) . ?
C21 C22 1.379(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.372(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.408(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
N9 C25 1.412(5) . ?
N10 C26 1.381(6) . ?
N10 H10N 0.81(2) . ?
C25 C30 1.395(5) . ?
C25 C26 1.424(6) . ?
C26 C27 1.397(6) . ?
C27 C28 1.377(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.374(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
N11 C31 1.400(5) . ?
N11 H11N 0.82(2) . ?
N12 C32 1.415(5) . ?
N12 H12N 0.82(2) . ?
C31 C36 1.390(5) . ?
C31 C32 1.425(5) . ?
C32 C33 1.375(5) . ?
C33 C34 1.398(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.378(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O1 C37 1.428(5) . ?
O1 C40 1.439(5) . ?
C37 C38 1.454(8) . ?
C37 C38' 1.464(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 H37C 0.9900 . ?
C37 H37D 0.9900 . ?
C38 C39 1.525(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.510(6) . ?
C39 C38' 1.513(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 H39C 0.9900 . ?
C39 H39D 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C38' H38C 0.9900 . ?
C38' H38D 0.9900 . ?
O2 C41 1.417(5) . ?
O2 C44 1.446(5) . ?
C41 C42 1.515(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43' 1.464(10) . ?
C42 C43 1.539(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 H42C 0.9900 . ?
C42 H42D 0.9900 . ?
C43 C44 1.471(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C43' 1.473(10) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 H44C 0.9900 . ?
C44 H44D 0.9900 . ?
C43' H43C 0.9900 . ?
C43' H43D 0.9900 . ?
O3 C48 1.429(5) . ?
O3 C45 1.437(5) . ?
C45 C46 1.500(10) . ?
C45 C46' 1.545(15) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 H45C 0.9900 . ?
C45 H45D 0.9900 . ?
C46 C47 1.523(14) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.464(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C47' 1.660(15) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 H48C 0.9900 . ?
C48 H48D 0.9900 . ?
C46' C47' 1.45(2) . ?
C46' H46C 0.9900 . ?
C46' H46D 0.9900 . ?
C47' H47C 0.9900 . ?
C47' H47D 0.9900 . ?
O4 C49 1.434(5) . ?
O4 C52 1.438(5) . ?
C49 C50 1.486(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.468(8) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.471(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
O5 C53 1.424(10) . ?
O5 C53' 1.435(9) . ?
O5 C56 1.435(7) . ?
O5 C56' 1.456(10) . ?
C53 C54 1.499(11) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.530(11) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.437(10) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C53' C54' 1.458(11) . ?
C53' H53C 0.9900 . ?
C53' H53D 0.9900 . ?
C54' C55' 1.497(12) . ?
C54' H54C 0.9900 . ?
C54' H54D 0.9900 . ?
C55' C56' 1.464(12) . ?
C55' H55C 0.9900 . ?
C55' H55D 0.9900 . ?
C56' H56C 0.9900 . ?
C56' H56D 0.9900 . ?
O6 C57 1.408(10) . ?
O6 C60' 1.410(11) . ?
O6 C57' 1.468(8) . ?
O6 C60 1.493(8) . ?
C57 C58 1.428(11) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.485(12) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.538(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C57' C58' 1.443(10) . ?
C57' H57C 0.9900 . ?
C57' H57D 0.9900 . ?
C58' C59' 1.513(12) . ?
C58' H58C 0.9900 . ?
C58' H58D 0.9900 . ?
C59' C60' 1.486(12) . ?
C59' H59C 0.9900 . ?
C59' H59D 0.9900 . ?
C60' H60C 0.9900 . ?
C60' H60D 0.9900 . ?
O7 C61 1.435(6) . ?
O7 C64 1.438(5) . ?
C61 C62 1.456(7) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.499(7) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.503(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
O8 C65 1.426(5) . ?
O8 C68 1.450(5) . ?
C65 C66 1.497(6) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.514(7) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.507(6) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C1H C2H 1.320(12) . ?
C1H H1H1 0.9800 . ?
C1H H1H2 0.9800 . ?
C1H H1H3 0.9800 . ?
C2H C3H 1.351(16) . ?
C2H H2H1 0.9900 . ?
C2H H2H2 0.9900 . ?
C3H C4H 1.324(18) . ?
C3H H3H1 0.9900 . ?
C3H H3H2 0.9900 . ?
C4H C5H 1.347(19) . ?
C4H H4H1 0.9900 . ?
C4H H4H2 0.9900 . ?
C5H C6H 1.355(19) . ?
C5H H5H1 0.9900 . ?
C5H H5H2 0.9900 . ?
C6H H6H1 0.9800 . ?
C6H H6H2 0.9800 . ?
C6H H6H3 0.9800 . ?
O1T C4T 1.441(14) . ?
O1T C1T 1.480(14) . ?
C1T C2T 1.476(14) . ?
C1T H1T1 0.9900 . ?
C1T H1T2 0.9900 . ?
C2T C3T 1.523(15) . ?
C2T H2T1 0.9900 . ?
C2T H2T2 0.9900 . ?
C3T C4T 1.506(15) . ?
C3T H3T1 0.9900 . ?
C3T H3T2 0.9900 . ?
C4T H4T1 0.9900 . ?
C4T H4T2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Al1 N1 124.70(15) . . ?
N3 Al1 N2 117.13(15) . . ?
N1 Al1 N2 89.94(14) . . ?
N3 Al1 N4 89.92(15) . . ?
N1 Al1 N4 118.05(15) . . ?
N2 Al1 N4 120.31(16) . . ?
N3 Al1 Li4 93.34(17) . . ?
N1 Al1 Li4 79.24(16) . . ?
N2 Al1 Li4 148.07(18) . . ?
N4 Al1 Li4 45.70(17) . . ?
N3 Al1 Li1 78.36(16) . . ?
N1 Al1 Li1 92.92(16) . . ?
N2 Al1 Li1 45.86(16) . . ?
N4 Al1 Li1 147.75(16) . . ?
Li4 Al1 Li1 162.69(19) . . ?
N3 Al2 N7 118.37(15) . . ?
N3 Al2 N6 109.36(15) . . ?
N7 Al2 N6 109.53(15) . . ?
N3 Al2 N5 121.83(15) . . ?
N7 Al2 N5 105.45(15) . . ?
N6 Al2 N5 87.87(15) . . ?
N3 Al2 Li2 149.99(18) . . ?
N7 Al2 Li2 52.36(18) . . ?
N6 Al2 Li2 100.27(19) . . ?
N5 Al2 Li2 53.32(19) . . ?
N3 Al2 Li1 71.94(16) . . ?
N7 Al2 Li1 140.16(15) . . ?
N6 Al2 Li1 39.10(15) . . ?
N5 Al2 Li1 98.06(16) . . ?
Li2 Al2 Li1 135.4(2) . . ?
N8 Al3 N10 121.1(2) . . ?
N8 Al3 N7 89.43(18) . . ?
N10 Al3 N7 119.24(17) . . ?
N8 Al3 N9 120.92(18) . . ?
N10 Al3 N9 89.97(16) . . ?
N7 Al3 N9 119.44(15) . . ?
N1 Al4 N9 117.58(15) . . ?
N1 Al4 N12 109.28(15) . . ?
N9 Al4 N12 111.90(15) . . ?
N1 Al4 N11 121.04(15) . . ?
N9 Al4 N11 105.91(15) . . ?
N12 Al4 N11 87.15(14) . . ?
N1 Al4 Li3 151.00(18) . . ?
N9 Al4 Li3 51.64(18) . . ?
N12 Al4 Li3 99.41(18) . . ?
N11 Al4 Li3 54.89(19) . . ?
N1 Al4 Li4 72.33(16) . . ?
N9 Al4 Li4 145.05(16) . . ?
N12 Al4 Li4 39.63(16) . . ?
N11 Al4 Li4 94.07(16) . . ?
Li3 Al4 Li4 133.58(19) . . ?
O2 Li1 O1 108.4(3) . . ?
O2 Li1 N6 105.5(3) . . ?
O1 Li1 N6 115.2(3) . . ?
O2 Li1 N2 105.4(3) . . ?
O1 Li1 N2 99.0(3) . . ?
N6 Li1 N2 122.5(3) . . ?
O2 Li1 Al1 131.7(3) . . ?
O1 Li1 Al1 107.9(3) . . ?
N6 Li1 Al1 86.5(2) . . ?
N2 Li1 Al1 37.81(14) . . ?
O2 Li1 Al2 138.2(3) . . ?
O1 Li1 Al2 100.7(2) . . ?
N6 Li1 Al2 33.29(13) . . ?
N2 Li1 Al2 98.9(2) . . ?
Al1 Li1 Al2 61.23(12) . . ?
O2 Li1 H2N 103.6(11) . . ?
O1 Li1 H2N 80.3(7) . . ?
N6 Li1 H2N 139.8(9) . . ?
N2 Li1 H2N 20.5(6) . . ?
Al1 Li1 H2N 53.3(8) . . ?
Al2 Li1 H2N 110.5(10) . . ?
O4 Li2 O3 102.1(3) . . ?
O4 Li2 N7 117.8(3) . . ?
O3 Li2 N7 124.1(4) . . ?
O4 Li2 N5 122.2(4) . . ?
O3 Li2 N5 105.6(3) . . ?
N7 Li2 N5 85.6(3) . . ?
O4 Li2 C19 124.0(3) . . ?
O3 Li2 C19 93.9(3) . . ?
N7 Li2 C19 31.56(16) . . ?
N5 Li2 C19 103.6(3) . . ?
O4 Li2 Al2 129.9(3) . . ?
O3 Li2 Al2 127.3(3) . . ?
N7 Li2 Al2 42.44(15) . . ?
N5 Li2 Al2 43.28(15) . . ?
C19 Li2 Al2 66.20(19) . . ?
O5 Li3 O6 99.0(3) . . ?
O5 Li3 N9 121.9(4) . . ?
O6 Li3 N9 128.7(4) . . ?
O5 Li3 N11 117.4(4) . . ?
O6 Li3 N11 103.1(3) . . ?
N9 Li3 N11 85.5(3) . . ?
O5 Li3 Al4 127.5(3) . . ?
O6 Li3 Al4 129.9(3) . . ?
N9 Li3 Al4 42.91(15) . . ?
N11 Li3 Al4 43.06(14) . . ?
O8 Li4 O7 109.1(4) . . ?
O8 Li4 N4 104.1(3) . . ?
O7 Li4 N4 100.2(3) . . ?
O8 Li4 N12 107.2(3) . . ?
O7 Li4 N12 114.3(3) . . ?
N4 Li4 N12 121.1(3) . . ?
O8 Li4 C32 95.6(3) . . ?
O7 Li4 C32 92.8(3) . . ?
N4 Li4 C32 151.1(3) . . ?
N12 Li4 C32 30.89(15) . . ?
O8 Li4 Al1 131.6(3) . . ?
O7 Li4 Al1 107.2(3) . . ?
N4 Li4 Al1 38.01(14) . . ?
N12 Li4 Al1 85.3(2) . . ?
C32 Li4 Al1 113.4(2) . . ?
O8 Li4 Al4 140.1(3) . . ?
O7 Li4 Al4 97.8(3) . . ?
N4 Li4 Al4 99.2(2) . . ?
N12 Li4 Al4 33.29(13) . . ?
C32 Li4 Al4 53.23(14) . . ?
Al1 Li4 Al4 61.34(13) . . ?
C1 N1 Al4 130.2(3) . . ?
C1 N1 Al1 107.6(2) . . ?
Al4 N1 Al1 121.98(17) . . ?
C2 N2 Al1 107.6(2) . . ?
C2 N2 Li1 110.6(3) . . ?
Al1 N2 Li1 96.3(2) . . ?
C2 N2 H2N 115(3) . . ?
Al1 N2 H2N 131(3) . . ?
Li1 N2 H2N 90(3) . . ?
N1 C1 C6 126.3(4) . . ?
N1 C1 C2 116.3(3) . . ?
C6 C1 C2 117.3(3) . . ?
C3 C2 N2 125.7(4) . . ?
C3 C2 C1 120.6(3) . . ?
N2 C2 C1 113.7(3) . . ?
C2 C3 C4 120.5(4) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.0(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 120.9(4) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C7 N3 Al2 129.2(3) . . ?
C7 N3 Al1 108.3(3) . . ?
Al2 N3 Al1 121.81(16) . . ?
C8 N4 Al1 108.0(3) . . ?
C8 N4 Li4 108.1(3) . . ?
Al1 N4 Li4 96.3(2) . . ?
C8 N4 H4N 115(3) . . ?
Al1 N4 H4N 126(3) . . ?
Li4 N4 H4N 100(3) . . ?
C12 C7 N3 126.2(4) . . ?
C12 C7 C8 117.3(4) . . ?
N3 C7 C8 116.6(3) . . ?
C9 C8 N4 125.7(4) . . ?
C9 C8 C7 120.4(4) . . ?
N4 C8 C7 114.0(3) . . ?
C8 C9 C10 120.3(5) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.3(5) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 121.5(5) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
C13 N5 Al2 111.2(2) . . ?
C13 N5 Li2 104.5(3) . . ?
Al2 N5 Li2 83.4(2) . . ?
C13 N5 H5N 112(3) . . ?
Al2 N5 H5N 132(3) . . ?
Li2 N5 H5N 105(3) . . ?
C14 N6 Al2 110.6(2) . . ?
C14 N6 Li1 103.0(3) . . ?
Al2 N6 Li1 107.6(2) . . ?
C14 N6 H6N 110(3) . . ?
Al2 N6 H6N 127(3) . . ?
Li1 N6 H6N 95(3) . . ?
C18 C13 N5 126.0(4) . . ?
C18 C13 C14 119.5(4) . . ?
N5 C13 C14 114.5(3) . . ?
C15 C14 N6 126.2(4) . . ?
C15 C14 C13 118.7(4) . . ?
N6 C14 C13 115.0(3) . . ?
C14 C15 C16 121.1(4) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 119.8(4) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 119.8(4) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C17 121.0(4) . . ?
C13 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C19 N7 Al2 129.8(3) . . ?
C19 N7 Al3 107.5(3) . . ?
Al2 N7 Al3 119.43(17) . . ?
C19 N7 Li2 94.8(3) . . ?
Al2 N7 Li2 85.2(2) . . ?
Al3 N7 Li2 110.6(2) . . ?
C20 N8 Al3 110.9(3) . . ?
C20 N8 H8N 118(4) . . ?
Al3 N8 H8N 130(4) . . ?
C24 C19 N7 125.9(4) . . ?
C24 C19 C20 118.2(4) . . ?
N7 C19 C20 115.9(4) . . ?
C24 C19 Li2 102.7(3) . . ?
N7 C19 Li2 53.6(2) . . ?
C20 C19 Li2 112.7(4) . . ?
N8 C20 C21 126.9(5) . . ?
N8 C20 C19 113.9(4) . . ?
C21 C20 C19 119.2(5) . . ?
C22 C21 C20 121.7(6) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C23 C22 C21 119.6(5) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 120.1(6) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C23 121.1(5) . . ?
C19 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C25 N9 Al4 123.4(3) . . ?
C25 N9 Al3 107.0(2) . . ?
Al4 N9 Al3 119.55(17) . . ?
C25 N9 Li3 103.2(3) . . ?
Al4 N9 Li3 85.5(2) . . ?
Al3 N9 Li3 114.9(2) . . ?
C26 N10 Al3 111.6(3) . . ?
C26 N10 H10N 118(4) . . ?
Al3 N10 H10N 130(4) . . ?
C30 C25 N9 125.5(4) . . ?
C30 C25 C26 117.3(4) . . ?
N9 C25 C26 117.2(4) . . ?
N10 C26 C27 126.7(4) . . ?
N10 C26 C25 113.7(4) . . ?
C27 C26 C25 119.6(4) . . ?
C28 C27 C26 121.6(4) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C29 C28 C27 119.4(4) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 120.2(4) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 121.8(4) . . ?
C25 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C31 N11 Al4 112.3(2) . . ?
C31 N11 Li3 104.3(3) . . ?
Al4 N11 Li3 82.0(2) . . ?
C31 N11 H11N 110(3) . . ?
Al4 N11 H11N 135(3) . . ?
Li3 N11 H11N 100(3) . . ?
C32 N12 Al4 111.4(2) . . ?
C32 N12 Li4 96.8(3) . . ?
Al4 N12 Li4 107.1(2) . . ?
C32 N12 H12N 115(3) . . ?
Al4 N12 H12N 125(3) . . ?
Li4 N12 H12N 94(3) . . ?
C36 C31 N11 126.5(3) . . ?
C36 C31 C32 119.3(4) . . ?
N11 C31 C32 114.2(3) . . ?
C33 C32 N12 126.8(3) . . ?
C33 C32 C31 118.6(4) . . ?
N12 C32 C31 114.5(3) . . ?
C33 C32 Li4 101.2(3) . . ?
N12 C32 Li4 52.3(2) . . ?
C31 C32 Li4 115.3(3) . . ?
C32 C33 C34 121.4(4) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C35 C34 C33 120.0(4) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 119.7(4) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C35 C36 C31 121.0(4) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
C37 O1 C40 107.8(3) . . ?
C37 O1 Li1 122.8(3) . . ?
C40 O1 Li1 124.5(3) . . ?
O1 C37 C38 103.6(5) . . ?
O1 C37 C38' 110.6(5) . . ?
C38 C37 C38' 28.2(6) . . ?
O1 C37 H37A 111.0 . . ?
C38 C37 H37A 111.0 . . ?
C38' C37 H37A 83.3 . . ?
O1 C37 H37B 111.0 . . ?
C38 C37 H37B 111.0 . . ?
C38' C37 H37B 127.8 . . ?
H37A C37 H37B 109.0 . . ?
O1 C37 H37C 109.5 . . ?
C38 C37 H37C 135.2 . . ?
C38' C37 H37C 109.5 . . ?
H37A C37 H37C 28.3 . . ?
H37B C37 H37C 84.3 . . ?
O1 C37 H37D 109.5 . . ?
C38 C37 H37D 87.5 . . ?
C38' C37 H37D 109.5 . . ?
H37A C37 H37D 129.1 . . ?
H37B C37 H37D 25.4 . . ?
H37C C37 H37D 108.1 . . ?
C37 C38 C39 104.1(6) . . ?
C37 C38 H38A 110.9 . . ?
C39 C38 H38A 110.9 . . ?
C37 C38 H38B 110.9 . . ?
C39 C38 H38B 110.9 . . ?
H38A C38 H38B 109.0 . . ?
C40 C39 C38' 104.7(5) . . ?
C40 C39 C38 103.9(4) . . ?
C38' C39 C38 27.0(6) . . ?
C40 C39 H39A 111.0 . . ?
C38' C39 H39A 131.9 . . ?
C38 C39 H39A 111.0 . . ?
C40 C39 H39B 111.0 . . ?
C38' C39 H39B 86.1 . . ?
C38 C39 H39B 111.0 . . ?
H39A C39 H39B 109.0 . . ?
C40 C39 H39C 110.8 . . ?
C38' C39 H39C 110.8 . . ?
C38 C39 H39C 86.6 . . ?
H39A C39 H39C 25.8 . . ?
H39B C39 H39C 128.4 . . ?
C40 C39 H39D 110.8 . . ?
C38' C39 H39D 110.8 . . ?
C38 C39 H39D 132.8 . . ?
H39A C39 H39D 85.6 . . ?
H39B C39 H39D 26.2 . . ?
H39C C39 H39D 108.9 . . ?
O1 C40 C39 105.6(3) . . ?
O1 C40 H40A 110.6 . . ?
C39 C40 H40A 110.6 . . ?
O1 C40 H40B 110.6 . . ?
C39 C40 H40B 110.6 . . ?
H40A C40 H40B 108.7 . . ?
C37 C38' C39 104.2(7) . . ?
C37 C38' H38C 110.9 . . ?
C39 C38' H38C 110.9 . . ?
C37 C38' H38D 110.9 . . ?
C39 C38' H38D 110.9 . . ?
H38C C38' H38D 108.9 . . ?
C41 O2 C44 110.0(3) . . ?
C41 O2 Li1 128.7(3) . . ?
C44 O2 Li1 119.1(3) . . ?
O2 C41 C42 106.2(4) . . ?
O2 C41 H41A 110.5 . . ?
C42 C41 H41A 110.5 . . ?
O2 C41 H41B 110.5 . . ?
C42 C41 H41B 110.5 . . ?
H41A C41 H41B 108.7 . . ?
C43' C42 C41 107.8(5) . . ?
C43' C42 C43 29.6(6) . . ?
C41 C42 C43 101.8(5) . . ?
C43' C42 H42A 82.6 . . ?
C41 C42 H42A 111.4 . . ?
C43 C42 H42A 111.4 . . ?
C43' C42 H42B 130.3 . . ?
C41 C42 H42B 111.4 . . ?
C43 C42 H42B 111.4 . . ?
H42A C42 H42B 109.3 . . ?
C43' C42 H42C 110.1 . . ?
C41 C42 H42C 110.1 . . ?
C43 C42 H42C 86.2 . . ?
H42A C42 H42C 129.6 . . ?
H42B C42 H42C 26.7 . . ?
C43' C42 H42D 110.1 . . ?
C41 C42 H42D 110.1 . . ?
C43 C42 H42D 136.6 . . ?
H42A C42 H42D 29.3 . . ?
H42B C42 H42D 83.6 . . ?
H42C C42 H42D 108.5 . . ?
C44 C43 C42 102.1(5) . . ?
C44 C43 H43A 111.3 . . ?
C42 C43 H43A 111.3 . . ?
C44 C43 H43B 111.3 . . ?
C42 C43 H43B 111.3 . . ?
H43A C43 H43B 109.2 . . ?
O2 C44 C43 105.9(4) . . ?
O2 C44 C43' 107.9(5) . . ?
C43 C44 C43' 30.3(6) . . ?
O2 C44 H44A 110.6 . . ?
C43 C44 H44A 110.6 . . ?
C43' C44 H44A 132.4 . . ?
O2 C44 H44B 110.6 . . ?
C43 C44 H44B 110.6 . . ?
C43' C44 H44B 82.1 . . ?
H44A C44 H44B 108.7 . . ?
O2 C44 H44C 110.1 . . ?
C43 C44 H44C 83.3 . . ?
C43' C44 H44C 110.1 . . ?
H44A C44 H44C 29.2 . . ?
H44B C44 H44C 130.7 . . ?
O2 C44 H44D 110.1 . . ?
C43 C44 H44D 134.6 . . ?
C43' C44 H44D 110.1 . . ?
H44A C44 H44D 81.6 . . ?
H44B C44 H44D 30.0 . . ?
H44C C44 H44D 108.4 . . ?
C42 C43' C44 105.7(7) . . ?
C42 C43' H43C 110.6 . . ?
C44 C43' H43C 110.6 . . ?
C42 C43' H43D 110.6 . . ?
C44 C43' H43D 110.6 . . ?
H43C C43' H43D 108.7 . . ?
C48 O3 C45 109.5(4) . . ?
C48 O3 Li2 123.5(3) . . ?
C45 O3 Li2 122.2(3) . . ?
O3 C45 C46 106.1(6) . . ?
O3 C45 C46' 102.7(7) . . ?
C46 C45 C46' 24.2(7) . . ?
O3 C45 H45A 110.5 . . ?
C46 C45 H45A 110.5 . . ?
C46' C45 H45A 131.9 . . ?
O3 C45 H45B 110.5 . . ?
C46 C45 H45B 110.5 . . ?
C46' C45 H45B 90.2 . . ?
H45A C45 H45B 108.7 . . ?
O3 C45 H45C 111.2 . . ?
C46 C45 H45C 88.1 . . ?
C46' C45 H45C 111.2 . . ?
H45A C45 H45C 23.9 . . ?
H45B C45 H45C 126.6 . . ?
O3 C45 H45D 111.2 . . ?
C46 C45 H45D 128.5 . . ?
C46' C45 H45D 111.2 . . ?
H45A C45 H45D 88.2 . . ?
H45B C45 H45D 22.4 . . ?
H45C C45 H45D 109.1 . . ?
C45 C46 C47 104.7(8) . . ?
C45 C46 H46A 110.8 . . ?
C47 C46 H46A 110.8 . . ?
C45 C46 H46B 110.8 . . ?
C47 C46 H46B 110.8 . . ?
H46A C46 H46B 108.9 . . ?
C48 C47 C46 102.7(8) . . ?
C48 C47 H47A 111.2 . . ?
C46 C47 H47A 111.2 . . ?
C48 C47 H47B 111.2 . . ?
C46 C47 H47B 111.2 . . ?
H47A C47 H47B 109.1 . . ?
O3 C48 C47 107.1(5) . . ?
O3 C48 C47' 100.1(6) . . ?
C47 C48 C47' 28.3(6) . . ?
O3 C48 H48A 110.3 . . ?
C47 C48 H48A 110.3 . . ?
C47' C48 H48A 136.4 . . ?
O3 C48 H48B 110.3 . . ?
C47 C48 H48B 110.3 . . ?
C47' C48 H48B 88.2 . . ?
H48A C48 H48B 108.5 . . ?
O3 C48 H48C 111.8 . . ?
C47 C48 H48C 83.9 . . ?
C47' C48 H48C 111.8 . . ?
H48A C48 H48C 27.8 . . ?
H48B C48 H48C 128.6 . . ?
O3 C48 H48D 111.8 . . ?
C47 C48 H48D 129.2 . . ?
C47' C48 H48D 111.8 . . ?
H48A C48 H48D 85.5 . . ?
H48B C48 H48D 24.9 . . ?
H48C C48 H48D 109.5 . . ?
C47' C46' C45 96.0(11) . . ?
C47' C46' H46C 112.6 . . ?
C45 C46' H46C 112.6 . . ?
C47' C46' H46D 112.6 . . ?
C45 C46' H46D 112.6 . . ?
H46C C46' H46D 110.1 . . ?
C46' C47' C48 98.0(11) . . ?
C46' C47' H47C 112.2 . . ?
C48 C47' H47C 112.2 . . ?
C46' C47' H47D 112.2 . . ?
C48 C47' H47D 112.2 . . ?
H47C C47' H47D 109.8 . . ?
C49 O4 C52 108.7(4) . . ?
C49 O4 Li2 128.3(3) . . ?
C52 O4 Li2 123.0(4) . . ?
O4 C49 C50 106.7(4) . . ?
O4 C49 H49A 110.4 . . ?
C50 C49 H49A 110.4 . . ?
O4 C49 H49B 110.4 . . ?
C50 C49 H49B 110.4 . . ?
H49A C49 H49B 108.6 . . ?
C51 C50 C49 106.1(5) . . ?
C51 C50 H50A 110.5 . . ?
C49 C50 H50A 110.5 . . ?
C51 C50 H50B 110.5 . . ?
C49 C50 H50B 110.5 . . ?
H50A C50 H50B 108.7 . . ?
C50 C51 C52 104.7(5) . . ?
C50 C51 H51A 110.8 . . ?
C52 C51 H51A 110.8 . . ?
C50 C51 H51B 110.8 . . ?
C52 C51 H51B 110.8 . . ?
H51A C51 H51B 108.9 . . ?
O4 C52 C51 106.1(4) . . ?
O4 C52 H52A 110.5 . . ?
C51 C52 H52A 110.5 . . ?
O4 C52 H52B 110.5 . . ?
C51 C52 H52B 110.5 . . ?
H52A C52 H52B 108.7 . . ?
C53 O5 C53' 21.0(8) . . ?
C53 O5 C56 107.6(6) . . ?
C53' O5 C56 108.6(5) . . ?
C53 O5 C56' 100.2(7) . . ?
C53' O5 C56' 109.5(6) . . ?
C56 O5 C56' 22.8(6) . . ?
C53 O5 Li3 124.3(5) . . ?
C53' O5 Li3 119.5(5) . . ?
C56 O5 Li3 128.1(4) . . ?
C56' O5 Li3 130.9(5) . . ?
O5 C53 C54 106.5(8) . . ?
O5 C53 H53A 110.4 . . ?
C54 C53 H53A 110.4 . . ?
O5 C53 H53B 110.4 . . ?
C54 C53 H53B 110.4 . . ?
H53A C53 H53B 108.6 . . ?
C53 C54 C55 102.1(8) . . ?
C53 C54 H54A 111.4 . . ?
C55 C54 H54A 111.4 . . ?
C53 C54 H54B 111.4 . . ?
C55 C54 H54B 111.4 . . ?
H54A C54 H54B 109.2 . . ?
C56 C55 C54 103.3(7) . . ?
C56 C55 H55A 111.1 . . ?
C54 C55 H55A 111.1 . . ?
C56 C55 H55B 111.1 . . ?
C54 C55 H55B 111.1 . . ?
H55A C55 H55B 109.1 . . ?
O5 C56 C55 109.9(6) . . ?
O5 C56 H56A 109.7 . . ?
C55 C56 H56A 109.7 . . ?
O5 C56 H56B 109.7 . . ?
C55 C56 H56B 109.7 . . ?
H56A C56 H56B 108.2 . . ?
O5 C53' C54' 108.1(7) . . ?
O5 C53' H53C 110.1 . . ?
C54' C53' H53C 110.1 . . ?
O5 C53' H53D 110.1 . . ?
C54' C53' H53D 110.1 . . ?
H53C C53' H53D 108.4 . . ?
C53' C54' C55' 104.9(9) . . ?
C53' C54' H54C 110.8 . . ?
C55' C54' H54C 110.8 . . ?
C53' C54' H54D 110.8 . . ?
C55' C54' H54D 110.8 . . ?
H54C C54' H54D 108.8 . . ?
C56' C55' C54' 106.8(9) . . ?
C56' C55' H55C 110.4 . . ?
C54' C55' H55C 110.4 . . ?
C56' C55' H55D 110.4 . . ?
C54' C55' H55D 110.4 . . ?
H55C C55' H55D 108.6 . . ?
O5 C56' C55' 105.8(8) . . ?
O5 C56' H56C 110.6 . . ?
C55' C56' H56C 110.6 . . ?
O5 C56' H56D 110.6 . . ?
C55' C56' H56D 110.6 . . ?
H56C C56' H56D 108.7 . . ?
C57 O6 C60' 81.5(7) . . ?
C57 O6 C57' 48.4(6) . . ?
C60' O6 C57' 106.6(6) . . ?
C57 O6 C60 104.0(6) . . ?
C60' O6 C60 28.5(7) . . ?
C57' O6 C60 109.3(5) . . ?
C57 O6 Li3 134.5(6) . . ?
C60' O6 Li3 124.4(6) . . ?
C57' O6 Li3 129.0(4) . . ?
C60 O6 Li3 114.9(4) . . ?
O6 C57 C58 113.9(9) . . ?
O6 C57 H57A 108.8 . . ?
C58 C57 H57A 108.8 . . ?
O6 C57 H57B 108.8 . . ?
C58 C57 H57B 108.8 . . ?
H57A C57 H57B 107.7 . . ?
C57 C58 C59 106.2(9) . . ?
C57 C58 H58A 110.5 . . ?
C59 C58 H58A 110.5 . . ?
C57 C58 H58B 110.5 . . ?
C59 C58 H58B 110.5 . . ?
H58A C58 H58B 108.7 . . ?
C58 C59 C60 103.4(7) . . ?
C58 C59 H59A 111.1 . . ?
C60 C59 H59A 111.1 . . ?
C58 C59 H59B 111.1 . . ?
C60 C59 H59B 111.1 . . ?
H59A C59 H59B 109.0 . . ?
O6 C60 C59 108.7(6) . . ?
O6 C60 H60A 109.9 . . ?
C59 C60 H60A 109.9 . . ?
O6 C60 H60B 109.9 . . ?
C59 C60 H60B 109.9 . . ?
H60A C60 H60B 108.3 . . ?
C58' C57' O6 106.1(6) . . ?
C58' C57' H57C 110.5 . . ?
O6 C57' H57C 110.5 . . ?
C58' C57' H57D 110.5 . . ?
O6 C57' H57D 110.5 . . ?
H57C C57' H57D 108.7 . . ?
C57' C58' C59' 105.5(7) . . ?
C57' C58' H58C 110.6 . . ?
C59' C58' H58C 110.6 . . ?
C57' C58' H58D 110.6 . . ?
C59' C58' H58D 110.6 . . ?
H58C C58' H58D 108.8 . . ?
C60' C59' C58' 105.9(8) . . ?
C60' C59' H59C 110.6 . . ?
C58' C59' H59C 110.6 . . ?
C60' C59' H59D 110.6 . . ?
C58' C59' H59D 110.6 . . ?
H59C C59' H59D 108.7 . . ?
O6 C60' C59' 105.4(9) . . ?
O6 C60' H60C 110.7 . . ?
C59' C60' H60C 110.7 . . ?
O6 C60' H60D 110.7 . . ?
C59' C60' H60D 110.7 . . ?
H60C C60' H60D 108.8 . . ?
C61 O7 C64 108.4(4) . . ?
C61 O7 Li4 121.6(3) . . ?
C64 O7 Li4 125.3(3) . . ?
O7 C61 C62 108.5(4) . . ?
O7 C61 H61A 110.0 . . ?
C62 C61 H61A 110.0 . . ?
O7 C61 H61B 110.0 . . ?
C62 C61 H61B 110.0 . . ?
H61A C61 H61B 108.4 . . ?
C61 C62 C63 102.5(5) . . ?
C61 C62 H62A 111.3 . . ?
C63 C62 H62A 111.3 . . ?
C61 C62 H62B 111.3 . . ?
C63 C62 H62B 111.3 . . ?
H62A C62 H62B 109.2 . . ?
C62 C63 C64 104.9(4) . . ?
C62 C63 H63A 110.8 . . ?
C64 C63 H63A 110.8 . . ?
C62 C63 H63B 110.8 . . ?
C64 C63 H63B 110.8 . . ?
H63A C63 H63B 108.8 . . ?
O7 C64 C63 105.8(4) . . ?
O7 C64 H64A 110.6 . . ?
C63 C64 H64A 110.6 . . ?
O7 C64 H64B 110.6 . . ?
C63 C64 H64B 110.6 . . ?
H64A C64 H64B 108.7 . . ?
C65 O8 C68 109.4(3) . . ?
C65 O8 Li4 125.0(3) . . ?
C68 O8 Li4 123.3(3) . . ?
O8 C65 C66 107.3(4) . . ?
O8 C65 H65A 110.3 . . ?
C66 C65 H65A 110.3 . . ?
O8 C65 H65B 110.3 . . ?
C66 C65 H65B 110.3 . . ?
H65A C65 H65B 108.5 . . ?
C65 C66 C67 102.3(4) . . ?
C65 C66 H66A 111.3 . . ?
C67 C66 H66A 111.3 . . ?
C65 C66 H66B 111.3 . . ?
C67 C66 H66B 111.3 . . ?
H66A C66 H66B 109.2 . . ?
C68 C67 C66 103.1(4) . . ?
C68 C67 H67A 111.1 . . ?
C66 C67 H67A 111.1 . . ?
C68 C67 H67B 111.1 . . ?
C66 C67 H67B 111.1 . . ?
H67A C67 H67B 109.1 . . ?
O8 C68 C67 105.2(4) . . ?
O8 C68 H68A 110.7 . . ?
C67 C68 H68A 110.7 . . ?
O8 C68 H68B 110.7 . . ?
C67 C68 H68B 110.7 . . ?
H68A C68 H68B 108.8 . . ?
C2H C1H H1H1 109.5 . . ?
C2H C1H H1H2 109.5 . . ?
H1H1 C1H H1H2 109.5 . . ?
C2H C1H H1H3 109.5 . . ?
H1H1 C1H H1H3 109.5 . . ?
H1H2 C1H H1H3 109.5 . . ?
C1H C2H C3H 130.3(18) . . ?
C1H C2H H2H1 104.7 . . ?
C3H C2H H2H1 104.7 . . ?
C1H C2H H2H2 104.7 . . ?
C3H C2H H2H2 104.7 . . ?
H2H1 C2H H2H2 105.7 . . ?
C4H C3H C2H 117(2) . . ?
C4H C3H H3H1 108.0 . . ?
C2H C3H H3H1 108.0 . . ?
C4H C3H H3H2 108.0 . . ?
C2H C3H H3H2 108.0 . . ?
H3H1 C3H H3H2 107.2 . . ?
C3H C4H C5H 132(4) . . ?
C3H C4H H4H1 104.1 . . ?
C5H C4H H4H1 104.1 . . ?
C3H C4H H4H2 104.1 . . ?
C5H C4H H4H2 104.1 . . ?
H4H1 C4H H4H2 105.5 . . ?
C4H C5H C6H 116(3) . . ?
C4H C5H H5H1 108.2 . . ?
C6H C5H H5H1 108.2 . . ?
C4H C5H H5H2 108.2 . . ?
C6H C5H H5H2 108.2 . . ?
H5H1 C5H H5H2 107.4 . . ?
C5H C6H H6H1 109.5 . . ?
C5H C6H H6H2 109.5 . . ?
H6H1 C6H H6H2 109.5 . . ?
C5H C6H H6H3 109.5 . . ?
H6H1 C6H H6H3 109.5 . . ?
H6H2 C6H H6H3 109.5 . . ?
C4T O1T C1T 98.2(13) . . ?
C2T C1T O1T 112.6(14) . . ?
C2T C1T H1T1 109.1 . . ?
O1T C1T H1T1 109.1 . . ?
C2T C1T H1T2 109.1 . . ?
O1T C1T H1T2 109.1 . . ?
H1T1 C1T H1T2 107.8 . . ?
C1T C2T C3T 104.6(13) . . ?
C1T C2T H2T1 110.8 . . ?
C3T C2T H2T1 110.8 . . ?
C1T C2T H2T2 110.8 . . ?
C3T C2T H2T2 110.8 . . ?
H2T1 C2T H2T2 108.9 . . ?
C4T C3T C2T 98.3(13) . . ?
C4T C3T H3T1 112.1 . . ?
C2T C3T H3T1 112.1 . . ?
C4T C3T H3T2 112.1 . . ?
C2T C3T H3T2 112.1 . . ?
H3T1 C3T H3T2 109.7 . . ?
O1T C4T C3T 111.3(16) . . ?
O1T C4T H4T1 109.4 . . ?
C3T C4T H4T1 109.4 . . ?
O1T C4T H4T2 109.4 . . ?
C3T C4T H4T2 109.4 . . ?
H4T1 C4T H4T2 108.0 . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        23.80
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.050
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/hexane'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# 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_dw1436afddd
_database_code_depnum_ccdc_archive 'CCDC 1038242'
_audit_update_record             
;
2014-12-08 deposited with the CCDC.
2015-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H16 Al N4 1-, C12 H32 Li N4 1+'
_chemical_formula_sum            'C32 H48 Al Li N8'
_chemical_formula_weight         578.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Fddd

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   21.4696(13)
_cell_length_b                   21.4696(13)
_cell_length_c                   29.3995(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     13551.5(14)
_cell_formula_units_Z            16
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    5514
_cell_measurement_theta_min      6.613
_cell_measurement_theta_max      79.77

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.170
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4992
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_reflns_number            9270
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         7.94
_diffrn_reflns_theta_max         56.02
_reflns_number_total             2194
_reflns_number_gt                1531
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
;
 HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'

_refine_special_details          Twin

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1500P)²+50.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2194
_refine_ls_number_parameters     192
_refine_ls_number_restraints     209
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.1034
_refine_ls_wR_factor_ref         0.2892
_refine_ls_wR_factor_gt          0.2653
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.1250 0.6250 0.01713(13) 0.1151(13) Uani 1 2 d SU . .
N1 N 0.1200(3) 0.6967(3) -0.0168(3) 0.121(3) Uani 1 1 d DU . .
H1 H 0.1521 0.7046 -0.0334 0.145 Uiso 1 1 calc R . .
C1 C 0.0731(4) 0.7392(3) -0.0198(3) 0.0953(19) Uani 1 1 d DU . .
C2 C 0.0188(4) 0.7335(3) 0.0085(2) 0.0897(17) Uani 1 1 d DU . .
C3 C -0.0291(4) 0.7781(3) 0.0029(2) 0.0956(18) Uani 1 1 d DU . .
C4 C -0.0220(5) 0.8255(4) -0.0301(3) 0.117(3) Uani 1 1 d DU . .
H4 H -0.0542 0.8537 -0.0347 0.140 Uiso 1 1 calc R . .
C5 C 0.0300(5) 0.8308(4) -0.0546(3) 0.108(2) Uani 1 1 d DU . .
H5 H 0.0345 0.8632 -0.0753 0.130 Uiso 1 1 calc R . .
C6 C 0.0769(4) 0.7879(3) -0.0488(3) 0.105(2) Uani 1 1 d DU . .
H6 H 0.1131 0.7926 -0.0658 0.126 Uiso 1 1 calc R . .
N2 N 0.0547(4) 0.6402(3) 0.0491(3) 0.120(2) Uani 1 1 d DU . .
H2 H 0.0483 0.6158 0.0718 0.144 Uiso 1 1 calc R . .
C7 C 0.0098(4) 0.6849(3) 0.0425(3) 0.098(2) Uani 1 1 d DU . .
C8 C -0.0436(4) 0.6843(4) 0.0671(3) 0.111(2) Uani 1 1 d DU . .
H8 H -0.0489 0.6534 0.0890 0.133 Uiso 1 1 calc R . .
C9 C -0.0906(5) 0.7279(4) 0.0611(3) 0.121(3) Uani 1 1 d DU . .
H9 H -0.1267 0.7260 0.0785 0.145 Uiso 1 1 calc R . .
C10 C -0.0833(4) 0.7726(4) 0.0303(3) 0.118(3) Uani 1 1 d DU . .
H10 H -0.1151 0.8015 0.0265 0.142 Uiso 1 1 calc R . .
C11 C 0.7541(7) 0.8889(7) 0.1362(5) 0.205(6) Uani 1 1 d DU . .
H11A H 0.7674 0.9188 0.1134 0.246 Uiso 1 1 calc R . .
H11B H 0.7858 0.8886 0.1597 0.246 Uiso 1 1 calc R . .
N11 N 0.6935(4) 0.9144(3) 0.15791(19) 0.125(2) Uani 1 1 d DU . .
C13 C 0.6924(7) 0.9038(6) 0.2064(3) 0.166(4) Uani 1 1 d DU . .
H13A H 0.6898 0.8599 0.2122 0.249 Uiso 1 1 calc R . .
H13B H 0.6569 0.9244 0.2194 0.249 Uiso 1 1 calc R . .
H13C H 0.7298 0.9201 0.2197 0.249 Uiso 1 1 calc R . .
C14 C 0.6954(7) 0.9820(4) 0.1514(4) 0.177(5) Uani 1 1 d DU . .
H14A H 0.6955 0.9913 0.1195 0.265 Uiso 1 1 calc R . .
H14B H 0.7325 0.9985 0.1652 0.265 Uiso 1 1 calc R . .
H14C H 0.6595 1.0006 0.1654 0.265 Uiso 1 1 calc R . .
C12 C 0.7545(7) 0.8324(7) 0.1164(5) 0.211(6) Uani 1 1 d DU . .
H12A H 0.7638 0.8018 0.1397 0.253 Uiso 1 1 calc R . .
H12B H 0.7884 0.8314 0.0947 0.253 Uiso 1 1 calc R . .
N12 N 0.6948(5) 0.8117(3) 0.0918(2) 0.136(3) Uani 1 1 d DU . .
C15 C 0.6957(7) 0.7446(5) 0.0950(5) 0.194(5) Uani 1 1 d DU . .
H15A H 0.6896 0.7324 0.1261 0.290 Uiso 1 1 calc R . .
H15B H 0.7351 0.7292 0.0845 0.290 Uiso 1 1 calc R . .
H15C H 0.6629 0.7275 0.0766 0.290 Uiso 1 1 calc R . .
C16 C 0.7018(8) 0.8266(8) 0.0451(3) 0.205(6) Uani 1 1 d DU . .
H16A H 0.7039 0.8710 0.0416 0.307 Uiso 1 1 calc R . .
H16B H 0.6668 0.8108 0.0284 0.307 Uiso 1 1 calc R . .
H16C H 0.7394 0.8081 0.0337 0.307 Uiso 1 1 calc R . .
Li1 Li 0.6250 0.8629(6) 0.1250 0.101(3) Uani 1 2 d SDU . .


_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 N2 1.808(8) 14_455 ?
Al1 N2 1.808(8) . ?
Al1 N1 1.838(7) . ?
Al1 N1 1.838(7) 14_455 ?
N1 C1 1.362(9) . ?
C1 C6 1.352(9) . ?
C1 C2 1.437(9) . ?
C2 C3 1.415(11) . ?
C2 C7 1.456(9) . ?
C3 C4 1.413(10) . ?
C3 C10 1.421(10) . ?
C4 C5 1.333(10) . ?
C5 C6 1.375(11) . ?
N2 C7 1.373(9) . ?
C7 C8 1.357(10) . ?
C8 C9 1.388(11) . ?
C9 C10 1.328(11) . ?
C11 C12 1.345(18) . ?
C11 N11 1.551(14) . ?
N11 C13 1.443(9) . ?
N11 C14 1.464(10) . ?
N11 Li1 2.078(9) . ?
C12 N12 1.538(14) . ?
N12 C16 1.417(10) . ?
N12 C15 1.444(10) . ?
N12 Li1 2.100(10) . ?
Li1 N11 2.078(9) 11_554 ?
Li1 N12 2.100(10) 11_554 ?

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
N2 Al1 N2 117.4(5) 14_455 . ?
N2 Al1 N1 118.8(3) 14_455 . ?
N2 Al1 N1 94.7(3) . . ?
N2 Al1 N1 94.7(3) 14_455 14_455 ?
N2 Al1 N1 118.8(3) . 14_455 ?
N1 Al1 N1 114.2(5) . 14_455 ?
C1 N1 Al1 129.7(6) . . ?
C6 C1 N1 120.9(8) . . ?
C6 C1 C2 118.7(7) . . ?
N1 C1 C2 120.4(7) . . ?
C3 C2 C1 117.6(6) . . ?
C3 C2 C7 117.9(7) . . ?
C1 C2 C7 124.4(7) . . ?
C4 C3 C2 119.3(7) . . ?
C4 C3 C10 122.5(8) . . ?
C2 C3 C10 118.2(7) . . ?
C5 C4 C3 121.5(8) . . ?
C4 C5 C6 119.3(8) . . ?
C1 C6 C5 123.5(9) . . ?
C7 N2 Al1 129.7(6) . . ?
C8 C7 N2 120.7(8) . . ?
C8 C7 C2 119.0(7) . . ?
N2 C7 C2 120.3(8) . . ?
C7 C8 C9 122.6(9) . . ?
C10 C9 C8 119.3(9) . . ?
C9 C10 C3 122.9(9) . . ?
C12 C11 N11 120.1(11) . . ?
C13 N11 C14 106.6(7) . . ?
C13 N11 C11 111.4(10) . . ?
C14 N11 C11 105.8(9) . . ?
C13 N11 Li1 111.4(7) . . ?
C14 N11 Li1 119.1(8) . . ?
C11 N11 Li1 102.4(6) . . ?
C11 C12 N12 117.3(10) . . ?
C16 N12 C15 106.7(9) . . ?
C16 N12 C12 107.7(11) . . ?
C15 N12 C12 104.2(10) . . ?
C16 N12 Li1 114.1(8) . . ?
C15 N12 Li1 120.1(9) . . ?
C12 N12 Li1 102.9(6) . . ?
N11 Li1 N11 115.7(8) 11_554 . ?
N11 Li1 N12 124.5(3) 11_554 . ?
N11 Li1 N12 89.5(3) . . ?
N11 Li1 N12 89.5(3) 11_554 11_554 ?
N11 Li1 N12 124.5(3) . 11_554 ?
N12 Li1 N12 116.8(8) . 11_554 ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        56.02
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.045
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/TMEDA'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# 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_dw1460
_database_code_depnum_ccdc_archive 'CCDC 1038243'
_audit_update_record             
;
2014-12-08 deposited with the CCDC.
2015-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H16 Al N4 1-, C13 H31 Li N3 O 1+'
_chemical_formula_sum            'C33 H47 Al Li N7 O'
_chemical_formula_weight         591.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   34.6994(4)
_cell_length_b                   14.6711(2)
_cell_length_c                   30.4757(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.9450(10)
_cell_angle_gamma                90.00
_cell_volume                     13306.2(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    198281
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      25.35

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5088
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9602
_exptl_absorpt_correction_T_max  0.9780
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_reflns_number            50398
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_av_sigmaI/netI    0.0820
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         25.36
_reflns_number_total             12123
_reflns_number_gt                6898
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
;
 HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick 1997)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 THF and PMDETA ligands are disordered; their atoms were split over two 
 positions and refined isotropically with SAME and SIMU restraints. 
 The dianionic ligands of the complex anions are arranged in chains so that
 one side coordinates Al, while the other side forms a VdW interaction
 with the other neighbouring dianion. In the chain of one unique dianion 
 the Al-coordinations and VdW interactions are disordered over the same 
 sites. Although the contribution of the minor component is low (10%), 
 it generates large peaks for disordered Al atoms in the difference map 
 (>1.5 electrons per cubic Angstrom). Of the minor component only the 
 Al-sites were taken into account for the refinement. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1717P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12123
_refine_ls_number_parameters     749
_refine_ls_number_restraints     813
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0811
_refine_ls_wR_factor_ref         0.2611
_refine_ls_wR_factor_gt          0.2375
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.23403(4) 0.77269(7) 0.12270(4) 0.0545(3) Uani 1 1 d . . .
N1 N 0.19734(10) 0.6870(2) 0.07706(11) 0.0603(8) Uani 1 1 d . . .
H1 H 0.1718 0.7069 0.0511 0.072 Uiso 1 1 calc R . .
N2 N 0.26872(10) 0.69246(19) 0.17306(11) 0.0574(8) Uani 1 1 d . . .
H2 H 0.2872 0.7168 0.2031 0.069 Uiso 1 1 calc R . .
N3 N 0.26278(10) 0.8486(2) 0.10100(12) 0.0604(8) Uani 1 1 d . . .
H3 H 0.2770 0.8211 0.0878 0.072 Uiso 1 1 calc R . .
N4 N 0.20863(10) 0.86364(19) 0.13968(12) 0.0567(8) Uani 1 1 d . . .
H4 H 0.1901 0.8457 0.1497 0.068 Uiso 1 1 calc R . .
C1 C 0.20481(11) 0.5949(2) 0.07835(13) 0.0505(9) Uani 1 1 d . . .
C2 C 0.17799(12) 0.5409(3) 0.03558(14) 0.0586(10) Uani 1 1 d . . .
H2A H 0.1543 0.5689 0.0058 0.070 Uiso 1 1 calc R . .
C3 C 0.18465(13) 0.4481(3) 0.03503(16) 0.0633(10) Uani 1 1 d . . .
H3A H 0.1661 0.4142 0.0047 0.076 Uiso 1 1 calc R . .
C4 C 0.21731(13) 0.4047(3) 0.07710(16) 0.0613(10) Uani 1 1 d . . .
H4A H 0.2213 0.3409 0.0760 0.074 Uiso 1 1 calc R . .
C5 C 0.24566(11) 0.4540(2) 0.12270(14) 0.0504(9) Uani 1 1 d . . .
C6 C 0.27931(12) 0.4083(3) 0.16705(15) 0.0587(10) Uani 1 1 d . . .
H6A H 0.2835 0.3444 0.1662 0.070 Uiso 1 1 calc R . .
C7 C 0.30578(13) 0.4565(3) 0.21120(15) 0.0623(10) Uani 1 1 d . . .
H7A H 0.3275 0.4251 0.2410 0.075 Uiso 1 1 calc R . .
C8 C 0.30146(12) 0.5492(2) 0.21308(14) 0.0552(9) Uani 1 1 d . . .
H8A H 0.3205 0.5802 0.2443 0.066 Uiso 1 1 calc R . .
C9 C 0.27019(11) 0.5995(2) 0.17086(13) 0.0485(8) Uani 1 1 d . . .
C10 C 0.23986(11) 0.5506(2) 0.12394(13) 0.0459(8) Uani 1 1 d . . .
C11 C 0.26544(11) 0.9421(2) 0.10232(12) 0.0493(8) Uani 1 1 d . . .
C12 C 0.29068(12) 0.9867(3) 0.08615(14) 0.0564(9) Uani 1 1 d . . .
H12 H 0.3055 0.9517 0.0730 0.068 Uiso 1 1 calc R . .
C13 C 0.29547(13) 1.0816(3) 0.08832(14) 0.0615(10) Uani 1 1 d . . .
H13 H 0.3140 1.1095 0.0777 0.074 Uiso 1 1 calc R . .
C14 C 0.27357(13) 1.1344(3) 0.10566(14) 0.0594(10) Uani 1 1 d . . .
H14 H 0.2771 1.1988 0.1073 0.071 Uiso 1 1 calc R . .
C15 C 0.24540(11) 1.0926(2) 0.12126(12) 0.0517(9) Uani 1 1 d . . .
C16 C 0.22137(12) 1.1480(3) 0.13738(14) 0.0582(10) Uani 1 1 d . . .
H16 H 0.2233 1.2125 0.1367 0.070 Uiso 1 1 calc R . .
C17 C 0.19587(13) 1.1092(3) 0.15366(15) 0.0621(10) Uani 1 1 d . . .
H17 H 0.1799 1.1469 0.1643 0.074 Uiso 1 1 calc R . .
C18 C 0.19235(12) 1.0154(2) 0.15534(14) 0.0546(9) Uani 1 1 d . . .
H18 H 0.1746 0.9904 0.1679 0.066 Uiso 1 1 calc R . .
C19 C 0.21403(11) 0.9567(2) 0.13921(13) 0.0488(9) Uani 1 1 d . . .
C20 C 0.24154(11) 0.9957(2) 0.12093(12) 0.0464(8) Uani 1 1 d . . .
Al2 Al 0.02600(4) 0.25134(8) 0.00332(4) 0.0523(4) Uani 0.90 1 d P . .
Al2' Al 0.0000 0.2121(17) 0.2500 0.098(7) Uiso 0.1 2 d P A 2
Al2" Al 0.0000 0.2784(17) -0.2500 0.098(7) Uiso 0.10 2 d SP . 2
N5 N 0.06080(10) 0.1881(2) 0.06269(12) 0.0649(9) Uani 1 1 d . . .
H5 H 0.0850 0.1618 0.0662 0.078 Uiso 1 1 calc R . .
N6 N -0.00756(11) 0.3077(2) 0.02537(11) 0.0656(9) Uani 1 1 d . . .
H6 H -0.0251 0.3515 0.0053 0.079 Uiso 1 1 calc R . .
N7 N -0.00502(11) 0.1843(2) -0.05509(12) 0.0698(9) Uani 1 1 d . . .
H7 H -0.0198 0.1373 -0.0530 0.084 Uiso 1 1 calc R . .
N8 N 0.05367(11) 0.3230(2) -0.02113(12) 0.0691(9) Uani 1 1 d . . .
H8 H 0.0754 0.3578 0.0018 0.083 Uiso 1 1 calc R . .
C21 C 0.05312(11) 0.1769(3) 0.10302(13) 0.0530(9) Uani 1 1 d . . .
C22 C 0.07909(12) 0.1144(3) 0.14124(14) 0.0604(10) Uani 1 1 d . . .
H22 H 0.1007 0.0791 0.1385 0.072 Uiso 1 1 calc R . .
C23 C 0.07417(13) 0.1023(3) 0.18327(15) 0.0668(11) Uani 1 1 d . . .
H23 H 0.0928 0.0597 0.2090 0.080 Uiso 1 1 calc R . .
C24 C 0.04306(14) 0.1506(3) 0.18820(14) 0.0664(11) Uani 1 1 d . . .
H24 H 0.0403 0.1416 0.2173 0.080 Uiso 1 1 calc R . .
C25 C 0.01492(12) 0.2140(2) 0.15013(13) 0.0540(9) Uani 1 1 d . . .
C26 C -0.01794(14) 0.2626(3) 0.15462(16) 0.0648(11) Uani 1 1 d . . .
H26 H -0.0213 0.2525 0.1833 0.078 Uiso 1 1 calc R . .
C27 C -0.04481(14) 0.3234(3) 0.11824(17) 0.0705(11) Uani 1 1 d . . .
H27 H -0.0666 0.3563 0.1219 0.085 Uiso 1 1 calc R . .
C28 C -0.04089(13) 0.3384(3) 0.07564(15) 0.0634(10) Uani 1 1 d . . .
H28 H -0.0602 0.3815 0.0507 0.076 Uiso 1 1 calc R . .
C29 C -0.00981(11) 0.2924(2) 0.06860(13) 0.0505(9) Uani 1 1 d . . .
C30 C 0.01960(11) 0.2277(2) 0.10666(12) 0.0474(8) Uani 1 1 d . . .
C31 C -0.00880(12) 0.1959(3) -0.10157(14) 0.0582(10) Uani 1 1 d . . .
C32 C -0.03593(13) 0.1380(3) -0.14241(15) 0.0635(10) Uani 1 1 d . . .
H32 H -0.0506 0.0884 -0.1369 0.076 Uiso 1 1 calc R . .
C33 C -0.04210(15) 0.1505(3) -0.19017(17) 0.0786(13) Uani 1 1 d . . .
H33 H -0.0614 0.1102 -0.2170 0.094 Uiso 1 1 calc R . .
C34 C -0.02137(14) 0.2191(3) -0.20016(16) 0.0686(11) Uani 1 1 d . . .
H34 H -0.0265 0.2271 -0.2337 0.082 Uiso 1 1 calc R . .
C35 C 0.00833(13) 0.2793(3) -0.15954(14) 0.0590(10) Uani 1 1 d . . .
C36 C 0.03203(13) 0.3481(3) -0.16932(17) 0.0682(11) Uani 1 1 d . . .
H36 H 0.0286 0.3535 -0.2022 0.082 Uiso 1 1 calc R . .
C37 C 0.05971(14) 0.4061(3) -0.13073(16) 0.0677(11) Uani 1 1 d . . .
H37 H 0.0746 0.4535 -0.1375 0.081 Uiso 1 1 calc R . .
C38 C 0.06647(12) 0.3973(3) -0.08186(15) 0.0636(10) Uani 1 1 d . . .
H38 H 0.0861 0.4387 -0.0560 0.076 Uiso 1 1 calc R . .
C39 C 0.04571(12) 0.3308(3) -0.06956(14) 0.0566(9) Uani 1 1 d . . .
C40 C 0.01496(11) 0.2682(2) -0.10952(14) 0.0533(9) Uani 1 1 d . . .
Li1 Li 0.13218(19) 1.0001(4) -0.0671(2) 0.0544(14) Uani 1 1 d . . .
N11 N 0.1661(3) 0.8936(5) -0.0747(3) 0.066(3) Uiso 0.628(6) 1 d PDU B 1
N12 N 0.0976(2) 1.0204(5) -0.1446(3) 0.058(3) Uiso 0.628(6) 1 d PDU B 1
N13 N 0.1514(2) 1.1321(5) -0.0561(2) 0.058(3) Uiso 0.628(6) 1 d PDU B 1
C41 C 0.2148(2) 0.8821(6) -0.0383(3) 0.075(3) Uiso 0.628(6) 1 d PDU B 1
H41A H 0.2202 0.8719 -0.0039 0.112 Uiso 0.628(6) 1 calc PR B 1
H41B H 0.2308 0.9372 -0.0384 0.112 Uiso 0.628(6) 1 calc PR B 1
H41C H 0.2258 0.8296 -0.0486 0.112 Uiso 0.628(6) 1 calc PR B 1
C42 C 0.1450(3) 0.8060(6) -0.0734(4) 0.092(3) Uiso 0.628(6) 1 d PDU B 1
H42A H 0.1496 0.7969 -0.0391 0.139 Uiso 0.628(6) 1 calc PR B 1
H42B H 0.1588 0.7556 -0.0815 0.139 Uiso 0.628(6) 1 calc PR B 1
H42C H 0.1127 0.8079 -0.0986 0.139 Uiso 0.628(6) 1 calc PR B 1
C43 C 0.1590(2) 0.9074(5) -0.1266(2) 0.075(2) Uiso 0.628(6) 1 d PDU B 1
H43A H 0.1812 0.9519 -0.1248 0.090 Uiso 0.628(6) 1 calc PR B 1
H43B H 0.1637 0.8490 -0.1394 0.090 Uiso 0.628(6) 1 calc PR B 1
C44 C 0.1132(3) 0.9409(5) -0.1622(3) 0.082(2) Uiso 0.628(6) 1 d PDU B 1
H44A H 0.0920 0.8900 -0.1700 0.098 Uiso 0.628(6) 1 calc PR B 1
H44B H 0.1115 0.9582 -0.1946 0.098 Uiso 0.628(6) 1 calc PR B 1
C45 C 0.0480(2) 1.0213(6) -0.1712(3) 0.079(2) Uiso 0.628(6) 1 d PDU B 1
H45A H 0.0373 0.9618 -0.1674 0.119 Uiso 0.628(6) 1 calc PR B 1
H45B H 0.0356 1.0342 -0.2076 0.119 Uiso 0.628(6) 1 calc PR B 1
H45C H 0.0383 1.0686 -0.1563 0.119 Uiso 0.628(6) 1 calc PR B 1
C46 C 0.1134(4) 1.1116(6) -0.1494(4) 0.076(5) Uiso 0.628(6) 1 d PDU B 1
H46A H 0.1417 1.1054 -0.1495 0.091 Uiso 0.628(6) 1 calc PR B 1
H46B H 0.0907 1.1399 -0.1821 0.091 Uiso 0.628(6) 1 calc PR B 1
C47 C 0.1206(2) 1.1678(4) -0.1083(2) 0.068(2) Uiso 0.628(6) 1 d PDU B 1
H47A H 0.0911 1.1801 -0.1118 0.081 Uiso 0.628(6) 1 calc PR B 1
H47B H 0.1326 1.2269 -0.1117 0.081 Uiso 0.628(6) 1 calc PR B 1
C48 C 0.1990(2) 1.1446(5) -0.0439(3) 0.071(2) Uiso 0.628(6) 1 d PDU B 1
H48A H 0.2199 1.1220 -0.0093 0.107 Uiso 0.628(6) 1 calc PR B 1
H48B H 0.2047 1.2095 -0.0458 0.107 Uiso 0.628(6) 1 calc PR B 1
H48C H 0.2034 1.1104 -0.0686 0.107 Uiso 0.628(6) 1 calc PR B 1
C49 C 0.1451(3) 1.1803(5) -0.0186(3) 0.080(2) Uiso 0.628(6) 1 d PDU B 1
H49A H 0.1658 1.1558 0.0156 0.120 Uiso 0.628(6) 1 calc PR B 1
H49B H 0.1141 1.1721 -0.0266 0.120 Uiso 0.628(6) 1 calc PR B 1
H49C H 0.1511 1.2453 -0.0194 0.120 Uiso 0.628(6) 1 calc PR B 1
N11' N 0.1654(3) 0.8804(7) -0.0698(4) 0.040(4) Uiso 0.372(6) 1 d PDU B 2
N12' N 0.1024(3) 1.0063(7) -0.1460(5) 0.055(5) Uiso 0.372(6) 1 d PDU B 2
N13' N 0.1563(3) 1.1354(7) -0.0627(4) 0.046(4) Uiso 0.372(6) 1 d PDU B 2
C41' C 0.2128(3) 0.9041(9) -0.0494(5) 0.047(3) Uiso 0.372(6) 1 d PDU B 2
H41D H 0.2275 0.9151 -0.0126 0.070 Uiso 0.372(6) 1 calc PR B 2
H41E H 0.2146 0.9592 -0.0665 0.070 Uiso 0.372(6) 1 calc PR B 2
H41F H 0.2279 0.8537 -0.0557 0.070 Uiso 0.372(6) 1 calc PR B 2
C42' C 0.1607(4) 0.8023(7) -0.0420(5) 0.066(3) Uiso 0.372(6) 1 d PDU B 2
H42D H 0.1774 0.8148 -0.0052 0.099 Uiso 0.372(6) 1 calc PR B 2
H42E H 0.1726 0.7470 -0.0489 0.099 Uiso 0.372(6) 1 calc PR B 2
H42F H 0.1288 0.7933 -0.0536 0.099 Uiso 0.372(6) 1 calc PR B 2
C43' C 0.1409(3) 0.8642(6) -0.1248(3) 0.052(3) Uiso 0.372(6) 1 d PDU B 2
H43C H 0.1578 0.8200 -0.1330 0.062 Uiso 0.372(6) 1 calc PR B 2
H43D H 0.1114 0.8368 -0.1350 0.062 Uiso 0.372(6) 1 calc PR B 2
C44' C 0.1337(5) 0.9474(6) -0.1544(4) 0.063(3) Uiso 0.372(6) 1 d PDU B 2
H44C H 0.1201 0.9328 -0.1912 0.076 Uiso 0.372(6) 1 calc PR B 2
H44D H 0.1626 0.9792 -0.1425 0.076 Uiso 0.372(6) 1 calc PR B 2
C45' C 0.0555(3) 0.9849(7) -0.1774(4) 0.049(3) Uiso 0.372(6) 1 d PDU B 2
H45D H 0.0504 0.9216 -0.1714 0.073 Uiso 0.372(6) 1 calc PR B 2
H45E H 0.0461 0.9926 -0.2135 0.073 Uiso 0.372(6) 1 calc PR B 2
H45F H 0.0380 1.0258 -0.1689 0.073 Uiso 0.372(6) 1 calc PR B 2
C46' C 0.1139(5) 1.0981(9) -0.1530(6) 0.065(7) Uiso 0.372(6) 1 d PDU B 2
H46C H 0.1200 1.0948 -0.1813 0.078 Uiso 0.372(6) 1 calc PR B 2
H46D H 0.0862 1.1349 -0.1658 0.078 Uiso 0.372(6) 1 calc PR B 2
C47' C 0.1496(4) 1.1508(7) -0.1134(4) 0.069(3) Uiso 0.372(6) 1 d PDU B 2
H47C H 0.1433 1.2162 -0.1219 0.083 Uiso 0.372(6) 1 calc PR B 2
H47D H 0.1779 1.1360 -0.1125 0.083 Uiso 0.372(6) 1 calc PR B 2
C48' C 0.2017(3) 1.1565(9) -0.0212(5) 0.074(4) Uiso 0.372(6) 1 d PDU B 2
H48D H 0.2041 1.1436 0.0117 0.111 Uiso 0.372(6) 1 calc PR B 2
H48E H 0.2081 1.2210 -0.0228 0.111 Uiso 0.372(6) 1 calc PR B 2
H48F H 0.2233 1.1189 -0.0247 0.111 Uiso 0.372(6) 1 calc PR B 2
C49' C 0.1251(4) 1.1922(9) -0.0567(5) 0.083(4) Uiso 0.372(6) 1 d PDU B 2
H49D H 0.1291 1.1818 -0.0228 0.124 Uiso 0.372(6) 1 calc PR B 2
H49E H 0.0942 1.1766 -0.0831 0.124 Uiso 0.372(6) 1 calc PR B 2
H49F H 0.1308 1.2565 -0.0600 0.124 Uiso 0.372(6) 1 calc PR B 2
O1 O 0.10237(15) 0.9587(6) -0.03258(18) 0.0565(16) Uiso 0.607(15) 1 d PDU B 1
C61 C 0.0568(2) 0.9521(8) -0.0526(3) 0.068(3) Uiso 0.607(15) 1 d PDU B 1
H61A H 0.0441 0.9006 -0.0770 0.082 Uiso 0.607(15) 1 calc PR B 1
H61B H 0.0415 1.0090 -0.0705 0.082 Uiso 0.607(15) 1 calc PR B 1
C62 C 0.0515(3) 0.9362(8) -0.0072(3) 0.078(4) Uiso 0.607(15) 1 d PDU B 1
H62A H 0.0445 0.9940 0.0040 0.093 Uiso 0.607(15) 1 calc PR B 1
H62B H 0.0270 0.8921 -0.0158 0.093 Uiso 0.607(15) 1 calc PR B 1
C63 C 0.0930(2) 0.9013(7) 0.0315(3) 0.069(2) Uiso 0.607(15) 1 d PDU B 1
H63A H 0.0927 0.8338 0.0307 0.082 Uiso 0.607(15) 1 calc PR B 1
H63B H 0.0994 0.9215 0.0656 0.082 Uiso 0.607(15) 1 calc PR B 1
C64 C 0.1261(3) 0.9367(9) 0.0210(3) 0.087(3) Uiso 0.607(15) 1 d PDU B 1
H64A H 0.1405 0.9918 0.0418 0.104 Uiso 0.607(15) 1 calc PR B 1
H64B H 0.1496 0.8905 0.0289 0.104 Uiso 0.607(15) 1 calc PR B 1
O1' O 0.10145(19) 0.9924(7) -0.0316(2) 0.039(2) Uiso 0.393(15) 1 d PDU B 2
C61' C 0.0542(3) 0.9829(9) -0.0513(3) 0.041(3) Uiso 0.393(15) 1 d PDU B 2
H61C H 0.0419 0.9335 -0.0771 0.049 Uiso 0.393(15) 1 calc PR B 2
H61D H 0.0386 1.0403 -0.0682 0.049 Uiso 0.393(15) 1 calc PR B 2
C62' C 0.0464(3) 0.9616(10) -0.0099(4) 0.053(4) Uiso 0.393(15) 1 d PDU B 2
H62C H 0.0308 1.0124 -0.0042 0.064 Uiso 0.393(15) 1 calc PR B 2
H62D H 0.0281 0.9056 -0.0177 0.064 Uiso 0.393(15) 1 calc PR B 2
C63' C 0.0904(3) 0.9483(13) 0.0341(4) 0.078(4) Uiso 0.393(15) 1 d PDU B 2
H63C H 0.0959 0.8825 0.0421 0.093 Uiso 0.393(15) 1 calc PR B 2
H63D H 0.0927 0.9800 0.0640 0.093 Uiso 0.393(15) 1 calc PR B 2
C64' C 0.1237(3) 0.9851(11) 0.0228(4) 0.066(4) Uiso 0.393(15) 1 d PDU B 2
H64C H 0.1343 1.0456 0.0389 0.079 Uiso 0.393(15) 1 calc PR B 2
H64D H 0.1498 0.9437 0.0359 0.079 Uiso 0.393(15) 1 calc PR B 2
Li2 Li 0.37346(18) 1.0133(4) 0.3027(2) 0.0522(14) Uani 1 1 d . . .
N21 N 0.3523(2) 1.1461(5) 0.2913(3) 0.062(3) Uiso 0.615(10) 1 d PDU C 1
N22 N 0.4037(2) 1.0232(4) 0.3830(3) 0.061(3) Uiso 0.615(10) 1 d PDU C 1
N23 N 0.3382(3) 0.9071(6) 0.3084(3) 0.066(4) Uiso 0.615(10) 1 d PDU C 1
C51 C 0.3050(3) 1.1636(9) 0.2728(4) 0.097(4) Uiso 0.615(10) 1 d PDU C 1
H51A H 0.2865 1.1372 0.2386 0.145 Uiso 0.615(10) 1 calc PR C 1
H51B H 0.2998 1.2295 0.2712 0.145 Uiso 0.615(10) 1 calc PR C 1
H51C H 0.2969 1.1359 0.2962 0.145 Uiso 0.615(10) 1 calc PR C 1
C52 C 0.3569(2) 1.1972(5) 0.2539(3) 0.069(2) Uiso 0.615(10) 1 d PDU C 1
H52A H 0.3879 1.1927 0.2614 0.104 Uiso 0.615(10) 1 calc PR C 1
H52B H 0.3494 1.2612 0.2549 0.104 Uiso 0.615(10) 1 calc PR C 1
H52C H 0.3364 1.1723 0.2197 0.104 Uiso 0.615(10) 1 calc PR C 1
C53 C 0.3836(2) 1.1806(4) 0.3430(2) 0.063(2) Uiso 0.615(10) 1 d PDU C 1
H53A H 0.4126 1.1944 0.3455 0.075 Uiso 0.615(10) 1 calc PR C 1
H53B H 0.3715 1.2388 0.3474 0.075 Uiso 0.615(10) 1 calc PR C 1
C54 C 0.3922(3) 1.1223(5) 0.3841(3) 0.077(3) Uiso 0.615(10) 1 d PDU C 1
H54A H 0.3653 1.1239 0.3875 0.093 Uiso 0.615(10) 1 calc PR C 1
H54B H 0.4172 1.1494 0.4157 0.093 Uiso 0.615(10) 1 calc PR C 1
C55 C 0.4524(3) 1.0178(6) 0.4139(4) 0.084(3) Uiso 0.615(10) 1 d PDU C 1
H55A H 0.4656 1.0667 0.4039 0.126 Uiso 0.615(10) 1 calc PR C 1
H55B H 0.4624 0.9586 0.4085 0.126 Uiso 0.615(10) 1 calc PR C 1
H55C H 0.4621 1.0246 0.4501 0.126 Uiso 0.615(10) 1 calc PR C 1
C56 C 0.3834(4) 0.9521(6) 0.3957(4) 0.097(3) Uiso 0.615(10) 1 d PDU C 1
H56A H 0.4051 0.9011 0.4102 0.117 Uiso 0.615(10) 1 calc PR C 1
H56B H 0.3786 0.9746 0.4232 0.117 Uiso 0.615(10) 1 calc PR C 1
C57 C 0.3433(3) 0.9179(5) 0.3571(3) 0.069(2) Uiso 0.615(10) 1 d PDU C 1
H57A H 0.3190 0.9585 0.3534 0.082 Uiso 0.615(10) 1 calc PR C 1
H57B H 0.3386 0.8577 0.3683 0.082 Uiso 0.615(10) 1 calc PR C 1
C58 C 0.3631(3) 0.8243(6) 0.3087(4) 0.073(3) Uiso 0.615(10) 1 d PDU C 1
H58A H 0.3596 0.8163 0.2749 0.110 Uiso 0.615(10) 1 calc PR C 1
H58B H 0.3512 0.7707 0.3170 0.110 Uiso 0.615(10) 1 calc PR C 1
H58C H 0.3951 0.8313 0.3345 0.110 Uiso 0.615(10) 1 calc PR C 1
C59 C 0.2915(3) 0.8924(6) 0.2645(4) 0.086(3) Uiso 0.615(10) 1 d PDU C 1
H59A H 0.2922 0.8846 0.2330 0.128 Uiso 0.615(10) 1 calc PR C 1
H59B H 0.2729 0.9453 0.2610 0.128 Uiso 0.615(10) 1 calc PR C 1
H59C H 0.2788 0.8376 0.2707 0.128 Uiso 0.615(10) 1 calc PR C 1
N21' N 0.3483(3) 1.1427(7) 0.2988(4) 0.049(4) Uiso 0.385(10) 1 d PDU C 2
N22' N 0.4097(3) 1.0287(6) 0.3773(4) 0.044(3) Uiso 0.385(10) 1 d PDU C 2
N23' N 0.3422(3) 0.8957(7) 0.3068(4) 0.047(5) Uiso 0.385(10) 1 d PDU C 2
C51' C 0.3024(4) 1.1482(11) 0.2826(6) 0.063(4) Uiso 0.385(10) 1 d PDU C 2
H51D H 0.2844 1.1298 0.2466 0.095 Uiso 0.385(10) 1 calc PR C 2
H51E H 0.2949 1.2110 0.2863 0.095 Uiso 0.385(10) 1 calc PR C 2
H51F H 0.2959 1.1076 0.3035 0.095 Uiso 0.385(10) 1 calc PR C 2
C52' C 0.3745(6) 1.2024(13) 0.2857(9) 0.144(7) Uiso 0.385(10) 1 d PDU C 2
H52D H 0.4060 1.1832 0.3045 0.215 Uiso 0.385(10) 1 calc PR C 2
H52E H 0.3722 1.2653 0.2950 0.215 Uiso 0.385(10) 1 calc PR C 2
H52F H 0.3628 1.1989 0.2489 0.215 Uiso 0.385(10) 1 calc PR C 2
C53' C 0.3664(6) 1.1694(9) 0.3520(5) 0.114(5) Uiso 0.385(10) 1 d PDU C 2
H53C H 0.3901 1.2154 0.3609 0.136 Uiso 0.385(10) 1 calc PR C 2
H53D H 0.3421 1.1996 0.3545 0.136 Uiso 0.385(10) 1 calc PR C 2
C54' C 0.3844(4) 1.1004(8) 0.3888(4) 0.060(3) Uiso 0.385(10) 1 d PDU C 2
H54C H 0.3597 1.0704 0.3907 0.073 Uiso 0.385(10) 1 calc PR C 2
H54D H 0.4050 1.1279 0.4227 0.073 Uiso 0.385(10) 1 calc PR C 2
C55' C 0.4583(3) 1.0368(7) 0.4017(4) 0.044(3) Uiso 0.385(10) 1 d PDU C 2
H55D H 0.4699 0.9862 0.3908 0.066 Uiso 0.385(10) 1 calc PR C 2
H55E H 0.4720 1.0348 0.4389 0.066 Uiso 0.385(10) 1 calc PR C 2
H55F H 0.4658 1.0947 0.3918 0.066 Uiso 0.385(10) 1 calc PR C 2
C56' C 0.3984(4) 0.9434(7) 0.3969(4) 0.066(4) Uiso 0.385(10) 1 d PDU C 2
H56C H 0.4257 0.9046 0.4132 0.079 Uiso 0.385(10) 1 calc PR C 2
H56D H 0.3930 0.9628 0.4245 0.079 Uiso 0.385(10) 1 calc PR C 2
C57' C 0.3614(6) 0.8862(10) 0.3627(5) 0.114(5) Uiso 0.385(10) 1 d PDU C 2
H57C H 0.3368 0.8968 0.3695 0.137 Uiso 0.385(10) 1 calc PR C 2
H57D H 0.3710 0.8221 0.3719 0.137 Uiso 0.385(10) 1 calc PR C 2
C58' C 0.3574(4) 0.8170(8) 0.2900(6) 0.061(3) Uiso 0.385(10) 1 d PDU C 2
H58D H 0.3454 0.8213 0.2532 0.092 Uiso 0.385(10) 1 calc PR C 2
H58E H 0.3465 0.7608 0.2974 0.092 Uiso 0.385(10) 1 calc PR C 2
H58F H 0.3903 0.8161 0.3083 0.092 Uiso 0.385(10) 1 calc PR C 2
C59' C 0.2929(3) 0.8996(8) 0.2847(5) 0.055(3) Uiso 0.385(10) 1 d PDU C 2
H59D H 0.2779 0.9052 0.2474 0.083 Uiso 0.385(10) 1 calc PR C 2
H59E H 0.2855 0.9524 0.2986 0.083 Uiso 0.385(10) 1 calc PR C 2
H59F H 0.2828 0.8437 0.2934 0.083 Uiso 0.385(10) 1 calc PR C 2
O2 O 0.4031(2) 1.0007(6) 0.2654(2) 0.060(2) Uiso 0.58(2) 1 d PDU C 1
C71 C 0.3788(3) 1.0016(8) 0.2107(3) 0.067(3) Uiso 0.58(2) 1 d PDU C 1
H71A H 0.3859 1.0574 0.1979 0.081 Uiso 0.58(2) 1 calc PR C 1
H71B H 0.3461 0.9999 0.1971 0.081 Uiso 0.58(2) 1 calc PR C 1
C72 C 0.3931(3) 0.9194(9) 0.1946(4) 0.089(3) Uiso 0.58(2) 1 d PDU C 1
H72A H 0.3888 0.9269 0.1600 0.107 Uiso 0.58(2) 1 calc PR C 1
H72B H 0.3770 0.8642 0.1952 0.107 Uiso 0.58(2) 1 calc PR C 1
C73 C 0.4425(3) 0.9161(9) 0.2356(3) 0.079(3) Uiso 0.58(2) 1 d PDU C 1
H73A H 0.4529 0.8523 0.2443 0.095 Uiso 0.58(2) 1 calc PR C 1
H73B H 0.4609 0.9474 0.2238 0.095 Uiso 0.58(2) 1 calc PR C 1
C74 C 0.4461(3) 0.9635(10) 0.2803(3) 0.084(3) Uiso 0.58(2) 1 d PDU C 1
H74A H 0.4554 0.9200 0.3089 0.100 Uiso 0.58(2) 1 calc PR C 1
H74B H 0.4687 1.0127 0.2918 0.100 Uiso 0.58(2) 1 calc PR C 1
O2' O 0.3987(2) 0.9741(8) 0.2629(3) 0.047(2) Uiso 0.42(2) 1 d PDU C 2
C71' C 0.3696(4) 0.9652(10) 0.2087(3) 0.060(3) Uiso 0.42(2) 1 d PDU C 2
H71C H 0.3704 1.0213 0.1911 0.073 Uiso 0.42(2) 1 calc PR C 2
H71D H 0.3383 0.9545 0.2001 0.073 Uiso 0.42(2) 1 calc PR C 2
C72' C 0.3862(4) 0.8870(11) 0.1931(4) 0.072(4) Uiso 0.42(2) 1 d PDU C 2
H72C H 0.3683 0.8318 0.1891 0.086 Uiso 0.42(2) 1 calc PR C 2
H72D H 0.3846 0.8996 0.1604 0.086 Uiso 0.42(2) 1 calc PR C 2
C73' C 0.4318(4) 0.8753(10) 0.2336(3) 0.063(4) Uiso 0.42(2) 1 d PDU C 2
H73C H 0.4523 0.8914 0.2212 0.075 Uiso 0.42(2) 1 calc PR C 2
H73D H 0.4370 0.8106 0.2444 0.075 Uiso 0.42(2) 1 calc PR C 2
C74' C 0.4419(3) 0.9342(10) 0.2785(4) 0.057(4) Uiso 0.42(2) 1 d PDU C 2
H74C H 0.4531 0.8975 0.3101 0.068 Uiso 0.42(2) 1 calc PR C 2
H74D H 0.4644 0.9816 0.2844 0.068 Uiso 0.42(2) 1 calc PR C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N2 1.814(3) . ?
Al1 N4 1.815(3) . ?
Al1 N1 1.821(3) . ?
Al1 N3 1.831(3) . ?
N1 C1 1.371(4) . ?
N1 H1 0.8800 . ?
N2 C9 1.367(4) . ?
N2 H2 0.8800 . ?
N3 C11 1.374(4) . ?
N3 H3 0.8800 . ?
N4 C19 1.379(4) . ?
N4 H4 0.8800 . ?
C1 C2 1.395(5) . ?
C1 C10 1.448(5) . ?
C2 C3 1.383(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.356(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.419(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.420(5) . ?
C5 C10 1.434(5) . ?
C6 C7 1.373(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.373(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.393(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.456(5) . ?
C11 C12 1.372(5) . ?
C11 C20 1.453(5) . ?
C12 C13 1.400(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.368(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.426(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.421(5) . ?
C15 C20 1.428(5) . ?
C16 C17 1.344(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.448(5) . ?
Al2 N6 1.815(3) . ?
Al2 N8 1.822(4) . ?
Al2 N7 1.823(3) . ?
Al2 N5 1.829(3) . ?
Al2" C34 2.184(11) 2_554 ?
Al2" C34 2.184(11) . ?
Al2" C36 2.349(11) . ?
Al2" C36 2.349(11) 2_554 ?
N5 C21 1.395(5) . ?
N5 H5 0.8800 . ?
N6 C29 1.377(5) . ?
N6 H6 0.8800 . ?
N7 C31 1.364(5) . ?
N7 H7 0.8800 . ?
N8 C39 1.360(5) . ?
N8 H8 0.8800 . ?
C21 C22 1.389(5) . ?
C21 C30 1.433(5) . ?
C22 C23 1.388(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.362(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.414(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.410(6) . ?
C25 C30 1.429(5) . ?
C26 C27 1.354(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.439(5) . ?
C31 C32 1.397(5) . ?
C31 C40 1.438(5) . ?
C32 C33 1.370(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.359(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.436(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.427(6) . ?
C35 C40 1.429(5) . ?
C36 C37 1.367(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.375(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.459(5) . ?
Li1 O1' 1.874(8) . ?
Li1 O1 1.915(8) . ?
Li1 N13 2.020(9) . ?
Li1 N11 2.039(10) . ?
Li1 N12 2.047(10) . ?
Li1 N12' 2.073(14) . ?
Li1 N11' 2.125(12) . ?
Li1 N13' 2.132(12) . ?
Li1 C47 2.698(9) . ?
Li1 C46' 2.759(17) . ?
Li1 C44 2.762(10) . ?
Li1 C43' 2.774(11) . ?
N11 C41 1.480(9) . ?
N11 C43 1.483(9) . ?
N11 C42 1.489(9) . ?
N12 C45 1.478(8) . ?
N12 C46 1.482(9) . ?
N12 C44 1.497(9) . ?
N13 C49 1.451(8) . ?
N13 C47 1.485(8) . ?
N13 C48 1.509(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.472(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.409(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
N11' C43' 1.456(11) . ?
N11' C41' 1.470(11) . ?
N11' C42' 1.484(11) . ?
N12' C45' 1.437(11) . ?
N12' C46' 1.451(13) . ?
N12' C44' 1.510(12) . ?
N13' C49' 1.452(12) . ?
N13' C47' 1.455(11) . ?
N13' C48' 1.459(11) . ?
C41' H41D 0.9800 . ?
C41' H41E 0.9800 . ?
C41' H41F 0.9800 . ?
C42' H42D 0.9800 . ?
C42' H42E 0.9800 . ?
C42' H42F 0.9800 . ?
C43' C44' 1.462(11) . ?
C43' H43C 0.9900 . ?
C43' H43D 0.9900 . ?
C44' H44C 0.9900 . ?
C44' H44D 0.9900 . ?
C45' H45D 0.9800 . ?
C45' H45E 0.9800 . ?
C45' H45F 0.9800 . ?
C46' C47' 1.434(13) . ?
C46' H46C 0.9900 . ?
C46' H46D 0.9900 . ?
C47' H47C 0.9900 . ?
C47' H47D 0.9900 . ?
C48' H48D 0.9800 . ?
C48' H48E 0.9800 . ?
C48' H48F 0.9800 . ?
C49' H49D 0.9800 . ?
C49' H49E 0.9800 . ?
C49' H49F 0.9800 . ?
O1 C61 1.374(8) . ?
O1 C64 1.436(8) . ?
C61 C62 1.505(9) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.406(9) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.441(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
O1' C64' 1.428(10) . ?
O1' C61' 1.433(9) . ?
C61' C62' 1.453(11) . ?
C61' H61C 0.9900 . ?
C61' H61D 0.9900 . ?
C62' C63' 1.434(12) . ?
C62' H62C 0.9900 . ?
C62' H62D 0.9900 . ?
C63' C64' 1.466(11) . ?
C63' H63C 0.9900 . ?
C63' H63D 0.9900 . ?
C64' H64C 0.9900 . ?
C64' H64D 0.9900 . ?
Li2 O2 1.894(8) . ?
Li2 O2' 1.914(9) . ?
Li2 N22' 1.965(11) . ?
Li2 N21 2.047(9) . ?
Li2 N23 2.044(10) . ?
Li2 N21' 2.067(11) . ?
Li2 N23' 2.076(12) . ?
Li2 N22 2.115(9) . ?
Li2 C53 2.686(9) . ?
Li2 C54 2.734(10) . ?
Li2 C56' 2.738(13) . ?
Li2 C57 2.755(9) . ?
N21 C52 1.441(9) . ?
N21 C51 1.459(10) . ?
N21 C53 1.468(8) . ?
N22 C56 1.417(9) . ?
N22 C55 1.455(9) . ?
N22 C54 1.513(9) . ?
N23 C57 1.411(9) . ?
N23 C58 1.490(10) . ?
N23 C59 1.493(9) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.416(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.374(9) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
N21' C51' 1.406(11) . ?
N21' C52' 1.458(13) . ?
N21' C53' 1.459(12) . ?
N22' C55' 1.456(10) . ?
N22' C56' 1.524(11) . ?
N22' C54' 1.525(11) . ?
N23' C58' 1.465(12) . ?
N23' C57' 1.481(12) . ?
N23' C59' 1.483(11) . ?
C51' H51D 0.9800 . ?
C51' H51E 0.9800 . ?
C51' H51F 0.9800 . ?
C52' H52D 0.9800 . ?
C52' H52E 0.9800 . ?
C52' H52F 0.9800 . ?
C53' C54' 1.397(13) . ?
C53' H53C 0.9900 . ?
C53' H53D 0.9900 . ?
C54' H54C 0.9900 . ?
C54' H54D 0.9900 . ?
C55' H55D 0.9800 . ?
C55' H55E 0.9800 . ?
C55' H55F 0.9800 . ?
C56' C57' 1.437(12) . ?
C56' H56C 0.9900 . ?
C56' H56D 0.9900 . ?
C57' H57C 0.9900 . ?
C57' H57D 0.9900 . ?
C58' H58D 0.9800 . ?
C58' H58E 0.9800 . ?
C58' H58F 0.9800 . ?
C59' H59D 0.9800 . ?
C59' H59E 0.9800 . ?
C59' H59F 0.9800 . ?
O2 C74 1.424(9) . ?
O2 C71 1.430(8) . ?
C71 C72 1.481(10) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.516(10) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.477(10) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
O2' C71' 1.431(10) . ?
O2' C74' 1.443(10) . ?
C71' C72' 1.467(11) . ?
C71' H71C 0.9900 . ?
C71' H71D 0.9900 . ?
C72' C73' 1.432(11) . ?
C72' H72C 0.9900 . ?
C72' H72D 0.9900 . ?
C73' C74' 1.500(11) . ?
C73' H73C 0.9900 . ?
C73' H73D 0.9900 . ?
C74' H74C 0.9900 . ?
C74' H74D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Al1 N4 116.37(14) . . ?
N2 Al1 N1 95.58(14) . . ?
N4 Al1 N1 118.31(15) . . ?
N2 Al1 N3 116.91(15) . . ?
N4 Al1 N3 95.20(14) . . ?
N1 Al1 N3 116.17(15) . . ?
C1 N1 Al1 127.6(2) . . ?
C1 N1 H1 116.2 . . ?
Al1 N1 H1 116.2 . . ?
C9 N2 Al1 129.1(2) . . ?
C9 N2 H2 115.4 . . ?
Al1 N2 H2 115.4 . . ?
C11 N3 Al1 129.6(3) . . ?
C11 N3 H3 115.2 . . ?
Al1 N3 H3 115.2 . . ?
C19 N4 Al1 129.5(3) . . ?
C19 N4 H4 115.2 . . ?
Al1 N4 H4 115.2 . . ?
N1 C1 C2 120.5(3) . . ?
N1 C1 C10 121.6(3) . . ?
C2 C1 C10 118.0(3) . . ?
C3 C2 C1 122.4(3) . . ?
C3 C2 H2A 118.8 . . ?
C1 C2 H2A 118.8 . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C3 C4 C5 120.6(4) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C6 C5 C4 120.5(3) . . ?
C6 C5 C10 120.0(3) . . ?
C4 C5 C10 119.5(3) . . ?
C7 C6 C5 119.8(3) . . ?
C7 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
C8 C7 C6 121.3(3) . . ?
C8 C7 H7A 119.4 . . ?
C6 C7 H7A 119.4 . . ?
C7 C8 C9 122.4(3) . . ?
C7 C8 H8A 118.8 . . ?
C9 C8 H8A 118.8 . . ?
N2 C9 C8 120.9(3) . . ?
N2 C9 C10 120.9(3) . . ?
C8 C9 C10 118.2(3) . . ?
C5 C10 C1 118.6(3) . . ?
C5 C10 C9 118.2(3) . . ?
C1 C10 C9 123.2(3) . . ?
C12 C11 N3 120.7(3) . . ?
C12 C11 C20 118.7(3) . . ?
N3 C11 C20 120.6(3) . . ?
C11 C12 C13 122.7(4) . . ?
C11 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
C14 C13 C12 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 119.8(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 C20 120.2(3) . . ?
C14 C15 C20 120.2(3) . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 121.5(4) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C19 121.9(4) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
N4 C19 C18 120.6(3) . . ?
N4 C19 C20 121.0(3) . . ?
C18 C19 C20 118.4(3) . . ?
C15 C20 C19 118.0(3) . . ?
C15 C20 C11 118.1(3) . . ?
C19 C20 C11 123.9(3) . . ?
N6 Al2 N8 117.52(17) . . ?
N6 Al2 N7 115.98(15) . . ?
N8 Al2 N7 94.75(16) . . ?
N6 Al2 N5 95.02(15) . . ?
N8 Al2 N5 118.61(15) . . ?
N7 Al2 N5 116.73(17) . . ?
C34 Al2" C34 133.0(12) 2_554 . ?
C34 Al2" C36 138.95(16) 2_554 . ?
C34 Al2" C36 65.96(16) . . ?
C34 Al2" C36 65.97(16) 2_554 2_554 ?
C34 Al2" C36 138.96(16) . 2_554 ?
C36 Al2" C36 128.4(11) . 2_554 ?
C21 N5 Al2 127.1(3) . . ?
C21 N5 H5 116.5 . . ?
Al2 N5 H5 116.5 . . ?
C29 N6 Al2 130.0(3) . . ?
C29 N6 H6 115.0 . . ?
Al2 N6 H6 115.0 . . ?
C31 N7 Al2 129.7(3) . . ?
C31 N7 H7 115.1 . . ?
Al2 N7 H7 115.1 . . ?
C39 N8 Al2 129.6(3) . . ?
C39 N8 H8 115.2 . . ?
Al2 N8 H8 115.2 . . ?
C22 C21 N5 118.7(3) . . ?
C22 C21 C30 118.7(3) . . ?
N5 C21 C30 122.5(3) . . ?
C23 C22 C21 121.6(4) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C24 C23 C22 121.1(4) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 120.2(4) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 120.3(4) . . ?
C26 C25 C30 120.1(3) . . ?
C24 C25 C30 119.6(4) . . ?
C27 C26 C25 120.3(4) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 120.8(4) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C29 C28 C27 121.8(4) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
N6 C29 C28 120.2(3) . . ?
N6 C29 C30 120.8(3) . . ?
C28 C29 C30 119.0(3) . . ?
C25 C30 C21 118.8(3) . . ?
C25 C30 C29 117.9(3) . . ?
C21 C30 C29 123.2(3) . . ?
N7 C31 C32 120.6(4) . . ?
N7 C31 C40 120.7(3) . . ?
C32 C31 C40 118.7(3) . . ?
C33 C32 C31 122.0(4) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C34 C33 C32 121.7(4) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 119.3(4) . . ?
C33 C34 Al2" 149.2(6) . . ?
C35 C34 Al2" 90.3(5) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
Al2" C34 H34 31.3 . . ?
C36 C35 C40 120.7(4) . . ?
C36 C35 C34 119.3(4) . . ?
C40 C35 C34 120.0(4) . . ?
C37 C36 C35 119.1(4) . . ?
C37 C36 Al2" 156.5(5) . . ?
C35 C36 Al2" 84.1(5) . . ?
C37 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
Al2" C36 H36 36.6 . . ?
C36 C37 C38 121.4(4) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C39 C38 C37 122.3(4) . . ?
C39 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
N8 C39 C38 120.9(3) . . ?
N8 C39 C40 120.4(3) . . ?
C38 C39 C40 118.7(3) . . ?
C35 C40 C31 118.2(3) . . ?
C35 C40 C39 117.7(3) . . ?
C31 C40 C39 124.1(3) . . ?
O1' Li1 O1 15.1(2) . . ?
O1' Li1 N13 101.4(5) . . ?
O1 Li1 N13 115.9(4) . . ?
O1' Li1 N11 123.5(5) . . ?
O1 Li1 N11 109.0(4) . . ?
N13 Li1 N11 126.5(4) . . ?
O1' Li1 N12 120.4(4) . . ?
O1 Li1 N12 121.2(4) . . ?
N13 Li1 N12 90.0(4) . . ?
N11 Li1 N12 90.6(4) . . ?
O1' Li1 N12' 125.5(4) . . ?
O1 Li1 N12' 124.3(4) . . ?
N13 Li1 N12' 94.4(4) . . ?
N11 Li1 N12' 82.8(4) . . ?
N12 Li1 N12' 7.8(4) . . ?
O1' Li1 N11' 117.0(5) . . ?
O1 Li1 N11' 102.5(5) . . ?
N13 Li1 N11' 131.3(4) . . ?
N11 Li1 N11' 6.5(4) . . ?
N12 Li1 N11' 94.8(4) . . ?
N12' Li1 N11' 87.0(4) . . ?
O1' Li1 N13' 110.0(5) . . ?
O1 Li1 N13' 124.5(5) . . ?
N13 Li1 N13' 8.6(3) . . ?
N11 Li1 N13' 119.3(4) . . ?
N12 Li1 N13' 85.1(4) . . ?
N12' Li1 N13' 88.7(4) . . ?
N11' Li1 N13' 124.6(5) . . ?
O1' Li1 C47 109.3(4) . . ?
O1 Li1 C47 123.5(4) . . ?
N13 Li1 C47 32.9(2) . . ?
N11 Li1 C47 127.1(4) . . ?
N12 Li1 C47 58.1(3) . . ?
N12' Li1 C47 63.5(4) . . ?
N11' Li1 C47 133.6(4) . . ?
N13' Li1 C47 30.6(3) . . ?
O1' Li1 C46' 131.1(5) . . ?
O1 Li1 C46' 139.5(5) . . ?
N13 Li1 C46' 63.5(4) . . ?
N11 Li1 C46' 99.0(5) . . ?
N12 Li1 C46' 28.0(3) . . ?
N12' Li1 C46' 31.0(3) . . ?
N11' Li1 C46' 105.0(5) . . ?
N13' Li1 C46' 57.7(4) . . ?
C47 Li1 C46' 34.5(4) . . ?
O1' Li1 C44 133.5(4) . . ?
O1 Li1 C44 125.0(4) . . ?
N13 Li1 C44 110.9(4) . . ?
N11 Li1 C44 58.7(3) . . ?
N12 Li1 C44 32.1(2) . . ?
N12' Li1 C44 24.4(3) . . ?
N11' Li1 C44 62.7(3) . . ?
N13' Li1 C44 103.4(4) . . ?
C47 Li1 C44 84.2(3) . . ?
C46' Li1 C44 49.7(4) . . ?
O1' Li1 C43' 127.1(5) . . ?
O1 Li1 C43' 112.7(4) . . ?
N13 Li1 C43' 131.4(4) . . ?
N11 Li1 C43' 28.4(3) . . ?
N12 Li1 C43' 64.2(3) . . ?
N12' Li1 C43' 56.6(4) . . ?
N11' Li1 C43' 31.1(3) . . ?
N13' Li1 C43' 122.8(4) . . ?
C47 Li1 C43' 113.5(3) . . ?
C46' Li1 C43' 79.7(4) . . ?
C44 Li1 C43' 32.3(2) . . ?
C41 N11 C43 108.3(7) . . ?
C41 N11 C42 105.6(7) . . ?
C43 N11 C42 109.4(7) . . ?
C41 N11 Li1 120.4(6) . . ?
C43 N11 Li1 103.1(5) . . ?
C42 N11 Li1 109.8(6) . . ?
C45 N12 C46 108.8(7) . . ?
C45 N12 C44 110.2(6) . . ?
C46 N12 C44 116.6(7) . . ?
C45 N12 Li1 117.4(6) . . ?
C46 N12 Li1 102.6(6) . . ?
C44 N12 Li1 101.2(5) . . ?
C49 N13 C47 110.9(6) . . ?
C49 N13 C48 109.7(6) . . ?
C47 N13 C48 108.3(6) . . ?
C49 N13 Li1 115.4(6) . . ?
C47 N13 Li1 99.6(4) . . ?
C48 N13 Li1 112.5(5) . . ?
N11 C41 H41A 109.5 . . ?
N11 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N11 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N11 C42 H42A 109.5 . . ?
N11 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N11 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 N11 111.0(6) . . ?
C44 C43 Li1 73.9(4) . . ?
N11 C43 Li1 45.6(4) . . ?
C44 C43 H43A 109.4 . . ?
N11 C43 H43A 109.4 . . ?
Li1 C43 H43A 98.8 . . ?
C44 C43 H43B 109.4 . . ?
N11 C43 H43B 109.4 . . ?
Li1 C43 H43B 149.3 . . ?
H43A C43 H43B 108.0 . . ?
C43 C44 N12 116.6(6) . . ?
C43 C44 Li1 75.3(4) . . ?
N12 C44 Li1 46.6(4) . . ?
C43 C44 H44A 108.1 . . ?
N12 C44 H44A 108.1 . . ?
Li1 C44 H44A 103.6 . . ?
C43 C44 H44B 108.1 . . ?
N12 C44 H44B 108.1 . . ?
Li1 C44 H44B 145.7 . . ?
H44A C44 H44B 107.3 . . ?
N12 C45 H45A 109.5 . . ?
N12 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N12 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 N12 110.3(8) . . ?
C47 C46 H46A 109.6 . . ?
N12 C46 H46A 109.6 . . ?
C47 C46 H46B 109.6 . . ?
N12 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
C46 C47 N13 116.6(6) . . ?
C46 C47 Li1 78.2(5) . . ?
N13 C47 Li1 47.6(3) . . ?
C46 C47 H47A 108.1 . . ?
N13 C47 H47A 108.1 . . ?
Li1 C47 H47A 96.5 . . ?
C46 C47 H47B 108.1 . . ?
N13 C47 H47B 108.1 . . ?
Li1 C47 H47B 151.3 . . ?
H47A C47 H47B 107.3 . . ?
N13 C48 H48A 109.5 . . ?
N13 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N13 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N13 C49 H49A 109.5 . . ?
N13 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N13 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C43' N11' C41' 112.9(9) . . ?
C43' N11' C42' 111.1(9) . . ?
C41' N11' C42' 111.7(9) . . ?
C43' N11' Li1 99.9(6) . . ?
C41' N11' Li1 107.5(8) . . ?
C42' N11' Li1 113.2(8) . . ?
C45' N12' C46' 114.0(10) . . ?
C45' N12' C44' 115.4(10) . . ?
C46' N12' C44' 103.3(11) . . ?
C45' N12' Li1 118.8(8) . . ?
C46' N12' Li1 101.6(9) . . ?
C44' N12' Li1 101.5(7) . . ?
C49' N13' C47' 108.9(9) . . ?
C49' N13' C48' 108.2(9) . . ?
C47' N13' C48' 113.5(10) . . ?
C49' N13' Li1 104.3(8) . . ?
C47' N13' Li1 103.6(6) . . ?
C48' N13' Li1 117.7(8) . . ?
N11' C41' H41D 109.5 . . ?
N11' C41' H41E 109.5 . . ?
H41D C41' H41E 109.5 . . ?
N11' C41' H41F 109.5 . . ?
H41D C41' H41F 109.5 . . ?
H41E C41' H41F 109.5 . . ?
N11' C42' H42D 109.5 . . ?
N11' C42' H42E 109.5 . . ?
H42D C42' H42E 109.5 . . ?
N11' C42' H42F 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?
C44' C43' N11' 112.8(8) . . ?
C44' C43' Li1 75.6(5) . . ?
N11' C43' Li1 49.0(5) . . ?
C44' C43' H43C 109.0 . . ?
N11' C43' H43C 109.0 . . ?
Li1 C43' H43C 154.6 . . ?
C44' C43' H43D 109.0 . . ?
N11' C43' H43D 109.0 . . ?
Li1 C43' H43D 93.4 . . ?
H43C C43' H43D 107.8 . . ?
C43' C44' N12' 106.3(9) . . ?
C43' C44' H44C 110.5 . . ?
N12' C44' H44C 110.5 . . ?
C43' C44' H44D 110.5 . . ?
N12' C44' H44D 110.5 . . ?
H44C C44' H44D 108.7 . . ?
N12' C45' H45D 109.5 . . ?
N12' C45' H45E 109.5 . . ?
H45D C45' H45E 109.5 . . ?
N12' C45' H45F 109.5 . . ?
H45D C45' H45F 109.5 . . ?
H45E C45' H45F 109.5 . . ?
C47' C46' N12' 124.0(12) . . ?
C47' C46' Li1 78.7(8) . . ?
N12' C46' Li1 47.4(7) . . ?
C47' C46' H46C 106.3 . . ?
N12' C46' H46C 106.3 . . ?
Li1 C46' H46C 138.9 . . ?
C47' C46' H46D 106.3 . . ?
N12' C46' H46D 106.3 . . ?
Li1 C46' H46D 111.2 . . ?
H46C C46' H46D 106.4 . . ?
C46' C47' N13' 114.0(10) . . ?
C46' C47' H47C 108.8 . . ?
N13' C47' H47C 108.8 . . ?
C46' C47' H47D 108.8 . . ?
N13' C47' H47D 108.8 . . ?
H47C C47' H47D 107.7 . . ?
N13' C48' H48D 109.5 . . ?
N13' C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
N13' C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
N13' C49' H49D 109.5 . . ?
N13' C49' H49E 109.5 . . ?
H49D C49' H49E 109.5 . . ?
N13' C49' H49F 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?
C61 O1 C64 110.2(5) . . ?
C61 O1 Li1 127.0(5) . . ?
C64 O1 Li1 122.6(4) . . ?
O1 C61 C62 105.1(6) . . ?
O1 C61 H61A 110.7 . . ?
C62 C61 H61A 110.7 . . ?
O1 C61 H61B 110.7 . . ?
C62 C61 H61B 110.7 . . ?
H61A C61 H61B 108.8 . . ?
C63 C62 C61 105.7(7) . . ?
C63 C62 H62A 110.6 . . ?
C61 C62 H62A 110.6 . . ?
C63 C62 H62B 110.6 . . ?
C61 C62 H62B 110.6 . . ?
H62A C62 H62B 108.7 . . ?
C62 C63 C64 105.8(7) . . ?
C62 C63 H63A 110.6 . . ?
C64 C63 H63A 110.6 . . ?
C62 C63 H63B 110.6 . . ?
C64 C63 H63B 110.6 . . ?
H63A C63 H63B 108.7 . . ?
O1 C64 C63 106.1(6) . . ?
O1 C64 H64A 110.5 . . ?
C63 C64 H64A 110.5 . . ?
O1 C64 H64B 110.5 . . ?
C63 C64 H64B 110.5 . . ?
H64A C64 H64B 108.7 . . ?
C64' O1' C61' 107.3(6) . . ?
C64' O1' Li1 123.2(5) . . ?
C61' O1' Li1 129.1(5) . . ?
O1' C61' C62' 109.9(7) . . ?
O1' C61' H61C 109.7 . . ?
C62' C61' H61C 109.7 . . ?
O1' C61' H61D 109.7 . . ?
C62' C61' H61D 109.7 . . ?
H61C C61' H61D 108.2 . . ?
C63' C62' C61' 104.9(8) . . ?
C63' C62' H62C 110.8 . . ?
C61' C62' H62C 110.8 . . ?
C63' C62' H62D 110.8 . . ?
C61' C62' H62D 110.8 . . ?
H62C C62' H62D 108.8 . . ?
C62' C63' C64' 108.5(9) . . ?
C62' C63' H63C 110.0 . . ?
C64' C63' H63C 110.0 . . ?
C62' C63' H63D 110.0 . . ?
C64' C63' H63D 110.0 . . ?
H63C C63' H63D 108.4 . . ?
O1' C64' C63' 106.2(7) . . ?
O1' C64' H64C 110.5 . . ?
C63' C64' H64C 110.5 . . ?
O1' C64' H64D 110.5 . . ?
C63' C64' H64D 110.5 . . ?
H64C C64' H64D 108.7 . . ?
O2 Li2 O2' 12.4(3) . . ?
O2 Li2 N22' 118.9(4) . . ?
O2' Li2 N22' 122.6(4) . . ?
O2 Li2 N21 104.4(4) . . ?
O2' Li2 N21 114.8(5) . . ?
N22' Li2 N21 92.7(4) . . ?
O2 Li2 N23 120.7(5) . . ?
O2' Li2 N23 108.3(5) . . ?
N22' Li2 N23 92.6(4) . . ?
N21 Li2 N23 124.2(4) . . ?
O2 Li2 N21' 113.6(5) . . ?
O2' Li2 N21' 123.9(5) . . ?
N22' Li2 N21' 87.8(4) . . ?
N21 Li2 N21' 9.1(4) . . ?
N23 Li2 N21' 116.8(5) . . ?
O2 Li2 N23' 114.6(5) . . ?
O2' Li2 N23' 102.2(5) . . ?
N22' Li2 N23' 93.9(5) . . ?
N21 Li2 N23' 130.5(5) . . ?
N23 Li2 N23' 6.6(4) . . ?
N21' Li2 N23' 123.3(5) . . ?
O2 Li2 N22 127.0(4) . . ?
O2' Li2 N22 129.7(4) . . ?
N22' Li2 N22 8.8(3) . . ?
N21 Li2 N22 93.0(4) . . ?
N23 Li2 N22 85.1(4) . . ?
N21' Li2 N22 87.0(4) . . ?
N23' Li2 N22 87.1(4) . . ?
O2 Li2 C53 112.3(4) . . ?
O2' Li2 C53 124.7(5) . . ?
N22' Li2 C53 60.7(3) . . ?
N21 Li2 C53 32.7(2) . . ?
N23 Li2 C53 126.9(4) . . ?
N21' Li2 C53 30.6(3) . . ?
N23' Li2 C53 133.0(4) . . ?
N22 Li2 C53 62.5(3) . . ?
O2 Li2 C54 130.7(4) . . ?
O2' Li2 C54 141.1(5) . . ?
N22' Li2 C54 34.0(3) . . ?
N21 Li2 C54 59.6(3) . . ?
N23 Li2 C54 104.0(4) . . ?
N21' Li2 C54 53.9(4) . . ?
N23' Li2 C54 108.6(4) . . ?
N22 Li2 C54 33.4(2) . . ?
C53 Li2 C54 30.3(2) . . ?
O2 Li2 C56' 128.0(4) . . ?
O2' Li2 C56' 123.5(5) . . ?
N22' Li2 C56' 32.9(3) . . ?
N21 Li2 C56' 115.3(4) . . ?
N23 Li2 C56' 60.3(4) . . ?
N21' Li2 C56' 107.5(5) . . ?
N23' Li2 C56' 61.2(4) . . ?
N22 Li2 C56' 27.1(3) . . ?
C53 Li2 C56' 88.1(3) . . ?
C54 Li2 C56' 57.8(3) . . ?
O2 Li2 C57 143.4(4) . . ?
O2' Li2 C57 131.9(5) . . ?
N22' Li2 C57 65.0(4) . . ?
N21 Li2 C57 111.8(4) . . ?
N23 Li2 C57 29.8(2) . . ?
N21' Li2 C57 102.7(4) . . ?
N23' Li2 C57 33.8(4) . . ?
N22 Li2 C57 56.8(3) . . ?
C53 Li2 C57 100.9(3) . . ?
C54 Li2 C57 74.8(3) . . ?
C56' Li2 C57 36.0(3) . . ?
C52 N21 C51 99.4(7) . . ?
C52 N21 C53 110.5(6) . . ?
C51 N21 C53 114.7(8) . . ?
C52 N21 Li2 116.9(6) . . ?
C51 N21 Li2 117.8(7) . . ?
C53 N21 Li2 98.3(5) . . ?
C56 N22 C55 111.0(7) . . ?
C56 N22 C54 121.9(8) . . ?
C55 N22 C54 105.6(6) . . ?
C56 N22 Li2 104.2(5) . . ?
C55 N22 Li2 117.7(6) . . ?
C54 N22 Li2 96.4(5) . . ?
C57 N23 C58 109.0(7) . . ?
C57 N23 C59 116.9(8) . . ?
C58 N23 C59 104.3(7) . . ?
C57 N23 Li2 104.3(5) . . ?
C58 N23 Li2 104.5(6) . . ?
C59 N23 Li2 117.1(6) . . ?
N21 C51 H51A 109.5 . . ?
N21 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N21 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N21 C52 H52A 109.5 . . ?
N21 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N21 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 N21 116.3(6) . . ?
C54 C53 Li2 76.7(4) . . ?
N21 C53 Li2 49.0(4) . . ?
C54 C53 H53A 108.2 . . ?
N21 C53 H53A 108.2 . . ?
Li2 C53 H53A 96.3 . . ?
C54 C53 H53B 108.2 . . ?
N21 C53 H53B 108.2 . . ?
Li2 C53 H53B 152.3 . . ?
H53A C53 H53B 107.4 . . ?
C53 C54 N22 120.0(7) . . ?
C53 C54 Li2 73.0(4) . . ?
N22 C54 Li2 50.3(4) . . ?
C53 C54 H54A 107.3 . . ?
N22 C54 H54A 107.3 . . ?
Li2 C54 H54A 108.2 . . ?
C53 C54 H54B 107.3 . . ?
N22 C54 H54B 107.3 . . ?
Li2 C54 H54B 142.9 . . ?
H54A C54 H54B 106.9 . . ?
N22 C55 H55A 109.5 . . ?
N22 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N22 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 N22 117.4(8) . . ?
C57 C56 H56A 107.9 . . ?
N22 C56 H56A 107.9 . . ?
C57 C56 H56B 107.9 . . ?
N22 C56 H56B 107.9 . . ?
H56A C56 H56B 107.2 . . ?
C56 C57 N23 117.8(7) . . ?
C56 C57 Li2 78.4(5) . . ?
N23 C57 Li2 46.0(4) . . ?
C56 C57 H57A 107.8 . . ?
N23 C57 H57A 107.8 . . ?
Li2 C57 H57A 100.9 . . ?
C56 C57 H57B 107.8 . . ?
N23 C57 H57B 107.8 . . ?
Li2 C57 H57B 147.2 . . ?
H57A C57 H57B 107.2 . . ?
N23 C58 H58A 109.5 . . ?
N23 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N23 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N23 C59 H59A 109.5 . . ?
N23 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N23 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C51' N21' C52' 128.5(12) . . ?
C51' N21' C53' 97.9(11) . . ?
C52' N21' C53' 99.8(11) . . ?
C51' N21' Li2 116.2(8) . . ?
C52' N21' Li2 105.2(10) . . ?
C53' N21' Li2 104.8(7) . . ?
C55' N22' C56' 109.3(8) . . ?
C55' N22' C54' 118.7(8) . . ?
C56' N22' C54' 100.4(9) . . ?
C55' N22' Li2 119.0(8) . . ?
C56' N22' Li2 102.7(6) . . ?
C54' N22' Li2 104.1(6) . . ?
C58' N23' C57' 107.3(11) . . ?
C58' N23' C59' 114.1(9) . . ?
C57' N23' C59' 104.9(10) . . ?
C58' N23' Li2 110.0(8) . . ?
C57' N23' Li2 102.0(7) . . ?
C59' N23' Li2 117.1(8) . . ?
N21' C51' H51D 109.5 . . ?
N21' C51' H51E 109.5 . . ?
H51D C51' H51E 109.5 . . ?
N21' C51' H51F 109.5 . . ?
H51D C51' H51F 109.5 . . ?
H51E C51' H51F 109.5 . . ?
N21' C52' H52D 109.5 . . ?
N21' C52' H52E 109.5 . . ?
H52D C52' H52E 109.5 . . ?
N21' C52' H52F 109.5 . . ?
H52D C52' H52F 109.5 . . ?
H52E C52' H52F 109.5 . . ?
C54' C53' N21' 117.2(10) . . ?
C54' C53' H53C 108.0 . . ?
N21' C53' H53C 108.0 . . ?
C54' C53' H53D 108.0 . . ?
N21' C53' H53D 108.0 . . ?
H53C C53' H53D 107.2 . . ?
C53' C54' N22' 112.8(10) . . ?
C53' C54' Li2 77.6(7) . . ?
N22' C54' Li2 43.6(5) . . ?
C53' C54' H54C 109.0 . . ?
N22' C54' H54C 109.0 . . ?
Li2 C54' H54C 98.6 . . ?
C53' C54' H54D 109.0 . . ?
N22' C54' H54D 109.0 . . ?
Li2 C54' H54D 148.1 . . ?
H54C C54' H54D 107.8 . . ?
N22' C55' H55D 109.5 . . ?
N22' C55' H55E 109.5 . . ?
H55D C55' H55E 109.5 . . ?
N22' C55' H55F 109.5 . . ?
H55D C55' H55F 109.5 . . ?
H55E C55' H55F 109.5 . . ?
C57' C56' N22' 120.6(9) . . ?
C57' C56' Li2 76.9(7) . . ?
N22' C56' Li2 44.5(5) . . ?
C57' C56' H56C 107.2 . . ?
N22' C56' H56C 107.2 . . ?
Li2 C56' H56C 116.4 . . ?
C57' C56' H56D 107.2 . . ?
N22' C56' H56D 107.2 . . ?
Li2 C56' H56D 133.2 . . ?
H56C C56' H56D 106.8 . . ?
C56' C57' N23' 119.0(10) . . ?
C56' C57' H57C 107.6 . . ?
N23' C57' H57C 107.6 . . ?
C56' C57' H57D 107.6 . . ?
N23' C57' H57D 107.6 . . ?
H57C C57' H57D 107.0 . . ?
N23' C58' H58D 109.5 . . ?
N23' C58' H58E 109.5 . . ?
H58D C58' H58E 109.5 . . ?
N23' C58' H58F 109.5 . . ?
H58D C58' H58F 109.5 . . ?
H58E C58' H58F 109.5 . . ?
N23' C59' H59D 109.5 . . ?
N23' C59' H59E 109.5 . . ?
H59D C59' H59E 109.5 . . ?
N23' C59' H59F 109.5 . . ?
H59D C59' H59F 109.5 . . ?
H59E C59' H59F 109.5 . . ?
C74 O2 C71 105.5(6) . . ?
C74 O2 Li2 130.4(5) . . ?
C71 O2 Li2 121.5(5) . . ?
O2 C71 C72 106.4(6) . . ?
O2 C71 H71A 110.4 . . ?
C72 C71 H71A 110.4 . . ?
O2 C71 H71B 110.4 . . ?
C72 C71 H71B 110.4 . . ?
H71A C71 H71B 108.6 . . ?
C71 C72 C73 100.4(7) . . ?
C71 C72 H72A 111.7 . . ?
C73 C72 H72A 111.7 . . ?
C71 C72 H72B 111.7 . . ?
C73 C72 H72B 111.7 . . ?
H72A C72 H72B 109.5 . . ?
C74 C73 C72 105.6(7) . . ?
C74 C73 H73A 110.6 . . ?
C72 C73 H73A 110.6 . . ?
C74 C73 H73B 110.6 . . ?
C72 C73 H73B 110.6 . . ?
H73A C73 H73B 108.7 . . ?
O2 C74 C73 108.0(7) . . ?
O2 C74 H74A 110.1 . . ?
C73 C74 H74A 110.1 . . ?
O2 C74 H74B 110.1 . . ?
C73 C74 H74B 110.1 . . ?
H74A C74 H74B 108.4 . . ?
C71' O2' C74' 110.0(7) . . ?
C71' O2' Li2 118.5(6) . . ?
C74' O2' Li2 130.4(6) . . ?
O2' C71' C72' 106.4(7) . . ?
O2' C71' H71C 110.4 . . ?
C72' C71' H71C 110.4 . . ?
O2' C71' H71D 110.4 . . ?
C72' C71' H71D 110.4 . . ?
H71C C71' H71D 108.6 . . ?
C73' C72' C71' 105.0(8) . . ?
C73' C72' H72C 110.7 . . ?
C71' C72' H72C 110.7 . . ?
C73' C72' H72D 110.7 . . ?
C71' C72' H72D 110.7 . . ?
H72C C72' H72D 108.8 . . ?
C72' C73' C74' 110.7(8) . . ?
C72' C73' H73C 109.5 . . ?
C74' C73' H73C 109.5 . . ?
C72' C73' H73D 109.5 . . ?
C74' C73' H73D 109.5 . . ?
H73C C73' H73D 108.1 . . ?
O2' C74' C73' 102.5(7) . . ?
O2' C74' H74C 111.3 . . ?
C73' C74' H74C 111.3 . . ?
O2' C74' H74D 111.3 . . ?
C73' C74' H74D 111.3 . . ?
H74C C74' H74D 109.2 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.36
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.112
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/PMDETA'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
