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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ame73smarthklf5
_database_code_depnum_ccdc_archive 'CCDC 1909622'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2019-06-12 deposited with the CCDC.	2019-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H56 Al Li N O Sc'
_chemical_formula_sum            'C34 H56 Al Li N O Sc'
_chemical_formula_weight         573.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sc Sc 0.3119 1.5331 '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'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.11866(14)
_cell_length_b                   15.1374(2)
_cell_length_c                   19.5596(3)
_cell_angle_alpha                90.0
_cell_angle_beta                 97.9689(14)
_cell_angle_gamma                90.0
_cell_volume                     3260.26(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8973
_cell_measurement_theta_min      3.7000
_cell_measurement_theta_max      73.1030

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    2.367
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.65221
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   
;

Once refined ROTEX suggested that the data was twinned by a 
180 degree rotation about 1 0 0. 
Applying the matrix 1 0 0 0 -1 0 -0.487 0 -1 gave an hklf 5 
formatted reflection file and refinement against this 
modified data improved R (-2%) and residual Q peaks (-40%). 
BASF refined to 0.0908(9).

The HKLF 5 card forces MERG 0, i.e. neither a number of unique reflections
nor an internal R value can be determined. The figures given here are taken
from an HKLF 4 file
 in the integration which led to this file the twinning
was ignored. Hence these figures are approximations.

;
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22387
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.706
_diffrn_reflns_theta_max         73.428
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             22387
_reflns_number_gt                19031
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0596P)²+1.6419P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22387
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1266
_refine_ls_wR_factor_gt          0.1175
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sc1 Sc 0.47220(4) 0.22047(3) 0.43187(3) 0.02467(13) Uani 1 1 d . . . . .
Al1 Al 0.62091(6) 0.40616(5) 0.31759(4) 0.02191(17) Uani 1 1 d . . . . .
Li1 Li 0.8254(4) 0.3108(3) 0.3781(2) 0.0322(10) Uani 1 1 d . . . . .
O1 O 0.95516(16) 0.24099(12) 0.41859(10) 0.0335(4) Uani 1 1 d . . . . .
N1 N 0.79843(17) 0.41916(13) 0.31754(10) 0.0224(4) Uani 1 1 d . . . . .
C1 C 0.6282(2) 0.29413(16) 0.37719(13) 0.0241(5) Uani 1 1 d . . . . .
C2 C 0.6377(2) 0.20165(17) 0.36350(14) 0.0274(6) Uani 1 1 d . . . . .
H2 H 0.6234 0.1759 0.3188 0.033 Uiso 1 1 calc R U . . .
C3 C 0.6712(2) 0.15383(18) 0.42524(15) 0.0308(6) Uani 1 1 d . . . . .
H3 H 0.6819 0.0917 0.4292 0.037 Uiso 1 1 calc R U . . .
C4 C 0.6860(2) 0.21526(18) 0.47978(14) 0.0319(6) Uani 1 1 d . . . . .
H4 H 0.7088 0.2023 0.5273 0.038 Uiso 1 1 calc R U . . .
C5 C 0.6606(2) 0.29942(17) 0.45087(13) 0.0267(5) Uani 1 1 d . . . . .
H5 H 0.6645 0.3528 0.4766 0.032 Uiso 1 1 calc R U . . .
C6 C 0.2898(2) 0.30296(18) 0.40116(16) 0.0338(6) Uani 1 1 d . . . . .
H6 H 0.2603 0.3545 0.3766 0.041 Uiso 1 1 calc R U . . .
C7 C 0.2823(2) 0.22765(19) 0.35927(15) 0.0339(6) Uani 1 1 d . . . . .
H7 H 0.2492 0.2402 0.3129 0.041 Uiso 1 1 calc R U . . .
C8 C 0.3122(2) 0.13790(19) 0.36941(15) 0.0351(6) Uani 1 1 d . . . . .
H8 H 0.2961 0.1043 0.3281 0.042 Uiso 1 1 calc R U . . .
C9 C 0.3603(2) 0.08622(18) 0.42665(16) 0.0356(6) Uani 1 1 d . . . . .
H9 H 0.3680 0.0257 0.4152 0.043 Uiso 1 1 calc R U . . .
C10 C 0.3996(2) 0.10354(18) 0.49677(15) 0.0343(6) Uani 1 1 d . . . . .
H10 H 0.4263 0.0517 0.5218 0.041 Uiso 1 1 calc R U . . .
C11 C 0.4087(2) 0.17917(19) 0.53848(14) 0.0337(6) Uani 1 1 d . . . . .
H11 H 0.4424 0.1668 0.5848 0.040 Uiso 1 1 calc R U . . .
C12 C 0.3798(2) 0.26872(19) 0.52797(15) 0.0347(6) Uani 1 1 d . . . . .
H12 H 0.3975 0.3026 0.5690 0.042 Uiso 1 1 calc R U . . .
C13 C 0.3307(2) 0.32011(19) 0.47112(16) 0.0346(6) Uani 1 1 d . . . . .
H13 H 0.3235 0.3807 0.4826 0.042 Uiso 1 1 calc R U . . .
C14 C 0.5210(2) 0.39910(17) 0.22336(13) 0.0276(5) Uani 1 1 d . . . . .
H14A H 0.5048 0.4602 0.2064 0.033 Uiso 1 1 calc R U . . .
H14B H 0.5712 0.3702 0.1917 0.033 Uiso 1 1 calc R U . . .
C15 C 0.3986(2) 0.34994(18) 0.21748(14) 0.0312(6) Uani 1 1 d . . . . .
H15 H 0.3691 0.3529 0.2634 0.037 Uiso 1 1 calc R U . . .
C16 C 0.4138(3) 0.25311(19) 0.19973(16) 0.0407(7) Uani 1 1 d . . . . .
H16A H 0.4387 0.2484 0.1537 0.061 Uiso 1 1 calc R U . . .
H16B H 0.3364 0.2222 0.2001 0.061 Uiso 1 1 calc R U . . .
H16C H 0.4759 0.2263 0.2339 0.061 Uiso 1 1 calc R U . . .
C17 C 0.3023(3) 0.3926(2) 0.16411(17) 0.0464(8) Uani 1 1 d . . . . .
H17A H 0.3298 0.3913 0.1186 0.070 Uiso 1 1 calc R U . . .
H17B H 0.2894 0.4539 0.1773 0.070 Uiso 1 1 calc R U . . .
H17C H 0.2259 0.3597 0.1622 0.070 Uiso 1 1 calc R U . . .
C18 C 0.5373(2) 0.49536(17) 0.37196(13) 0.0265(5) Uani 1 1 d . . . . .
H18A H 0.5175 0.4656 0.4141 0.032 Uiso 1 1 calc R U . . .
H18B H 0.5965 0.5426 0.3872 0.032 Uiso 1 1 calc R U . . .
C19 C 0.4204(2) 0.53971(17) 0.33608(14) 0.0287(6) Uani 1 1 d . . . . .
H19 H 0.3737 0.4948 0.3057 0.034 Uiso 1 1 calc R U . . .
C20 C 0.4499(3) 0.61639(19) 0.29087(15) 0.0376(6) Uani 1 1 d . . . . .
H20A H 0.5062 0.5964 0.2597 0.056 Uiso 1 1 calc R U . . .
H20B H 0.4876 0.6642 0.3201 0.056 Uiso 1 1 calc R U . . .
H20C H 0.3750 0.6379 0.2637 0.056 Uiso 1 1 calc R U . . .
C21 C 0.3394(2) 0.57278(19) 0.38776(16) 0.0362(6) Uani 1 1 d . . . . .
H21A H 0.2650 0.5983 0.3628 0.054 Uiso 1 1 calc R U . . .
H21B H 0.3829 0.6179 0.4175 0.054 Uiso 1 1 calc R U . . .
H21C H 0.3184 0.5233 0.4162 0.054 Uiso 1 1 calc R U . . .
C22 C 0.8633(2) 0.49399(17) 0.35770(14) 0.0270(5) Uani 1 1 d . . . . .
C23 C 1.0029(2) 0.48848(19) 0.36052(15) 0.0333(6) Uani 1 1 d . . . . .
H23A H 1.0396 0.5433 0.3817 0.040 Uiso 1 1 calc R U . . .
H23B H 1.0336 0.4385 0.3906 0.040 Uiso 1 1 calc R U . . .
C24 C 1.0438(2) 0.47616(19) 0.29016(15) 0.0371(7) Uani 1 1 d . . . . .
H24A H 1.0193 0.5277 0.2603 0.045 Uiso 1 1 calc R U . . .
H24B H 1.1333 0.4705 0.2951 0.045 Uiso 1 1 calc R U . . .
C25 C 0.9842(2) 0.39297(18) 0.25841(15) 0.0333(6) Uani 1 1 d . . . . .
H25A H 1.0135 0.3418 0.2875 0.040 Uiso 1 1 calc R U . . .
H25B H 1.0093 0.3840 0.2123 0.040 Uiso 1 1 calc R U . . .
C26 C 0.8437(2) 0.39581(17) 0.25081(13) 0.0265(5) Uani 1 1 d . . . . .
C27 C 0.8408(2) 0.48639(17) 0.43320(13) 0.0291(6) Uani 1 1 d . . . . .
H27A H 0.7533 0.4889 0.4353 0.044 Uiso 1 1 calc R U . . .
H27B H 0.8813 0.5353 0.4600 0.044 Uiso 1 1 calc R U . . .
H27C H 0.8733 0.4301 0.4524 0.044 Uiso 1 1 calc R U . . .
C28 C 0.8200(2) 0.58605(17) 0.33077(15) 0.0327(6) Uani 1 1 d . . . . .
H28A H 0.8478 0.5968 0.2861 0.049 Uiso 1 1 calc R U . . .
H28B H 0.8537 0.6313 0.3639 0.049 Uiso 1 1 calc R U . . .
H28C H 0.7311 0.5885 0.3253 0.049 Uiso 1 1 calc R U . . .
C29 C 0.8015(2) 0.30160(17) 0.23090(14) 0.0295(6) Uani 1 1 d . . . . .
H29A H 0.8261 0.2863 0.1862 0.044 Uiso 1 1 calc R U . . .
H29B H 0.7129 0.2982 0.2277 0.044 Uiso 1 1 calc R U . . .
H29C H 0.8387 0.2601 0.2661 0.044 Uiso 1 1 calc R U . . .
C30 C 0.7995(2) 0.45919(18) 0.19056(13) 0.0308(6) Uani 1 1 d . . . . .
H30A H 0.8099 0.4309 0.1467 0.046 Uiso 1 1 calc R U . . .
H30B H 0.8472 0.5138 0.1959 0.046 Uiso 1 1 calc R U . . .
H30C H 0.7135 0.4730 0.1909 0.046 Uiso 1 1 calc R U . . .
C31 C 1.0120(3) 0.2458(2) 0.48906(16) 0.0433(7) Uani 1 1 d . . . . .
H31A H 0.9512 0.2594 0.5200 0.052 Uiso 1 1 calc R U . . .
H31B H 1.0752 0.2923 0.4945 0.052 Uiso 1 1 calc R U . . .
C32 C 1.0683(3) 0.1558(2) 0.50602(19) 0.0599(10) Uani 1 1 d . . . . .
H32A H 1.1570 0.1573 0.5046 0.072 Uiso 1 1 calc R U . . .
H32B H 1.0537 0.1361 0.5524 0.072 Uiso 1 1 calc R U . . .
C33 C 1.0063(3) 0.0956(2) 0.4512(2) 0.0564(9) Uani 1 1 d . . . . .
H33A H 0.9310 0.0705 0.4649 0.068 Uiso 1 1 calc R U . . .
H33B H 1.0605 0.0468 0.4412 0.068 Uiso 1 1 calc R U . . .
C34 C 0.9788(3) 0.15601(19) 0.39018(16) 0.0396(7) Uani 1 1 d . . . . .
H34A H 1.0488 0.1593 0.3640 0.047 Uiso 1 1 calc R U . . .
H34B H 0.9069 0.1349 0.3589 0.047 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sc1 C8 2.370(3) . ?
Sc1 C11 2.376(3) . ?
Sc1 C9 2.377(3) . ?
Sc1 C7 2.378(3) . ?
Sc1 C12 2.379(3) . ?
Sc1 C13 2.382(3) . ?
Sc1 C10 2.383(3) . ?
Sc1 C6 2.387(3) . ?
Sc1 C5 2.396(2) . ?
Sc1 C1 2.431(2) . ?
Sc1 C4 2.432(3) . ?
Sc1 C2 2.437(2) . ?
Al1 N1 1.9838(19) . ?
Al1 C14 2.019(3) . ?
Al1 C18 2.023(2) . ?
Al1 C1 2.053(3) . ?
Li1 O1 1.873(5) . ?
Li1 N1 2.021(5) . ?
Li1 C1 2.205(5) . ?
Li1 C5 2.478(5) . ?
Li1 C2 2.646(5) . ?
O1 C31 1.436(3) . ?
O1 C34 1.440(3) . ?
N1 C22 1.504(3) . ?
N1 C26 1.504(3) . ?
C1 C2 1.432(3) . ?
C1 C5 1.438(3) . ?
C2 C3 1.413(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.407(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.406(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.400(4) . ?
C6 C13 1.405(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.406(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.409(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.405(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.401(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.404(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.541(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.521(4) . ?
C15 C17 1.531(4) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.542(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.522(4) . ?
C19 C21 1.528(4) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.536(3) . ?
C22 C28 1.543(3) . ?
C22 C23 1.548(3) . ?
C23 C24 1.520(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.515(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.550(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C29 1.534(3) . ?
C26 C30 1.546(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.517(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.500(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.501(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 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
C8 Sc1 C11 91.17(10) . . ?
C8 Sc1 C9 34.53(10) . . ?
C11 Sc1 C9 66.14(10) . . ?
C8 Sc1 C7 34.45(9) . . ?
C11 Sc1 C7 100.89(9) . . ?
C9 Sc1 C7 66.26(10) . . ?
C8 Sc1 C12 101.16(10) . . ?
C11 Sc1 C12 34.29(9) . . ?
C9 Sc1 C12 90.89(10) . . ?
C7 Sc1 C12 90.74(10) . . ?
C8 Sc1 C13 91.03(10) . . ?
C11 Sc1 C13 66.04(10) . . ?
C9 Sc1 C13 100.96(10) . . ?
C7 Sc1 C13 65.93(10) . . ?
C12 Sc1 C13 34.30(10) . . ?
C8 Sc1 C10 66.26(10) . . ?
C11 Sc1 C10 34.25(9) . . ?
C9 Sc1 C10 34.33(10) . . ?
C7 Sc1 C10 90.79(10) . . ?
C12 Sc1 C10 65.91(10) . . ?
C13 Sc1 C10 90.63(10) . . ?
C8 Sc1 C6 66.12(10) . . ?
C11 Sc1 C6 90.74(10) . . ?
C9 Sc1 C6 90.86(9) . . ?
C7 Sc1 C6 34.17(9) . . ?
C12 Sc1 C6 65.99(10) . . ?
C13 Sc1 C6 34.27(10) . . ?
C10 Sc1 C6 100.59(9) . . ?
C8 Sc1 C5 157.05(10) . . ?
C11 Sc1 C5 110.79(9) . . ?
C9 Sc1 C5 150.95(9) . . ?
C7 Sc1 C5 139.00(9) . . ?
C12 Sc1 C5 100.87(9) . . ?
C13 Sc1 C5 103.68(9) . . ?
C10 Sc1 C5 129.89(9) . . ?
C6 Sc1 C5 118.19(9) . . ?
C8 Sc1 C1 123.06(9) . . ?
C11 Sc1 C1 145.46(9) . . ?
C9 Sc1 C1 140.73(9) . . ?
C7 Sc1 C1 110.16(9) . . ?
C12 Sc1 C1 128.28(9) . . ?
C13 Sc1 C1 113.24(9) . . ?
C10 Sc1 C1 152.88(9) . . ?
C6 Sc1 C1 106.41(9) . . ?
C5 Sc1 C1 34.67(8) . . ?
C8 Sc1 C4 143.63(10) . . ?
C11 Sc1 C4 92.68(9) . . ?
C9 Sc1 C4 117.80(9) . . ?
C7 Sc1 C4 166.13(10) . . ?
C12 Sc1 C4 102.22(10) . . ?
C13 Sc1 C4 123.37(10) . . ?
C10 Sc1 C4 98.96(9) . . ?
C6 Sc1 C4 149.87(10) . . ?
C5 Sc1 C4 33.86(8) . . ?
C1 Sc1 C4 57.71(9) . . ?
C8 Sc1 C2 103.03(9) . . ?
C11 Sc1 C2 142.16(9) . . ?
C9 Sc1 C2 107.88(9) . . ?
C7 Sc1 C2 110.67(9) . . ?
C12 Sc1 C2 155.70(9) . . ?
C13 Sc1 C2 146.47(9) . . ?
C10 Sc1 C2 122.87(9) . . ?
C6 Sc1 C2 127.09(9) . . ?
C5 Sc1 C2 55.44(9) . . ?
C1 Sc1 C2 34.22(8) . . ?
C4 Sc1 C2 55.65(9) . . ?
N1 Al1 C14 115.23(10) . . ?
N1 Al1 C18 117.63(10) . . ?
C14 Al1 C18 106.30(10) . . ?
N1 Al1 C1 96.98(9) . . ?
C14 Al1 C1 116.62(11) . . ?
C18 Al1 C1 103.75(11) . . ?
N1 Al1 Li1 45.94(11) . . ?
C14 Al1 Li1 131.85(13) . . ?
C18 Al1 Li1 121.69(13) . . ?
C1 Al1 Li1 51.04(11) . . ?
O1 Li1 N1 138.5(3) . . ?
O1 Li1 C1 130.2(2) . . ?
N1 Li1 C1 91.23(19) . . ?
O1 Li1 C5 107.8(2) . . ?
N1 Li1 C5 109.3(2) . . ?
C1 Li1 C5 35.17(11) . . ?
O1 Li1 C2 104.1(2) . . ?
N1 Li1 C2 113.1(2) . . ?
C1 Li1 C2 32.76(10) . . ?
C5 Li1 C2 51.93(12) . . ?
O1 Li1 Al1 176.4(2) . . ?
N1 Li1 Al1 44.86(10) . . ?
C1 Li1 Al1 46.38(11) . . ?
C5 Li1 Al1 70.00(13) . . ?
C2 Li1 Al1 72.27(12) . . ?
C31 O1 C34 109.6(2) . . ?
C31 O1 Li1 126.1(2) . . ?
C34 O1 Li1 120.8(2) . . ?
C22 N1 C26 115.88(19) . . ?
C22 N1 Al1 118.64(15) . . ?
C26 N1 Al1 115.42(15) . . ?
C22 N1 Li1 106.5(2) . . ?
C26 N1 Li1 106.1(2) . . ?
Al1 N1 Li1 89.20(15) . . ?
C2 C1 C5 103.1(2) . . ?
C2 C1 Al1 134.38(19) . . ?
C5 C1 Al1 120.50(18) . . ?
C2 C1 Li1 90.79(19) . . ?
C5 C1 Li1 82.81(19) . . ?
Al1 C1 Li1 82.58(15) . . ?
C2 C1 Sc1 73.12(14) . . ?
C5 C1 Sc1 71.33(13) . . ?
Al1 C1 Sc1 130.88(11) . . ?
Li1 C1 Sc1 144.92(16) . . ?
C3 C2 C1 111.0(2) . . ?
C3 C2 Sc1 73.78(15) . . ?
C1 C2 Sc1 72.66(13) . . ?
C3 C2 Li1 96.72(19) . . ?
C1 C2 Li1 56.45(16) . . ?
Sc1 C2 Li1 120.83(15) . . ?
C3 C2 H2 124.5 . . ?
C1 C2 H2 124.5 . . ?
Sc1 C2 H2 120.6 . . ?
Li1 C2 H2 112.6 . . ?
C4 C3 C2 107.4(2) . . ?
C4 C3 Sc1 72.49(14) . . ?
C2 C3 Sc1 72.62(14) . . ?
C4 C3 H3 126.3 . . ?
C2 C3 H3 126.3 . . ?
Sc1 C3 H3 120.4 . . ?
C5 C4 C3 107.3(2) . . ?
C5 C4 Sc1 71.66(14) . . ?
C3 C4 Sc1 74.02(15) . . ?
C5 C4 H4 126.3 . . ?
C3 C4 H4 126.3 . . ?
Sc1 C4 H4 119.9 . . ?
C4 C5 C1 111.2(2) . . ?
C4 C5 Sc1 74.48(14) . . ?
C1 C5 Sc1 74.00(14) . . ?
C4 C5 Li1 99.85(19) . . ?
C1 C5 Li1 62.02(17) . . ?
Sc1 C5 Li1 130.23(16) . . ?
C4 C5 H5 124.4 . . ?
C1 C5 H5 124.4 . . ?
Sc1 C5 H5 118.7 . . ?
Li1 C5 H5 105.3 . . ?
C7 C6 C13 134.9(3) . . ?
C7 C6 Sc1 72.56(15) . . ?
C13 C6 Sc1 72.68(16) . . ?
C7 C6 H6 112.6 . . ?
C13 C6 H6 112.6 . . ?
Sc1 C6 H6 141.1 . . ?
C6 C7 C8 135.3(3) . . ?
C6 C7 Sc1 73.27(16) . . ?
C8 C7 Sc1 72.49(15) . . ?
C6 C7 H7 112.3 . . ?
C8 C7 H7 112.3 . . ?
Sc1 C7 H7 140.7 . . ?
C7 C8 C9 134.8(3) . . ?
C7 C8 Sc1 73.06(15) . . ?
C9 C8 Sc1 73.01(16) . . ?
C7 C8 H8 112.6 . . ?
C9 C8 H8 112.6 . . ?
Sc1 C8 H8 139.4 . . ?
C10 C9 C8 134.8(3) . . ?
C10 C9 Sc1 73.06(16) . . ?
C8 C9 Sc1 72.45(16) . . ?
C10 C9 H9 112.6 . . ?
C8 C9 H9 112.6 . . ?
Sc1 C9 H9 140.4 . . ?
C11 C10 C9 135.1(3) . . ?
C11 C10 Sc1 72.60(16) . . ?
C9 C10 Sc1 72.61(16) . . ?
C11 C10 H10 112.5 . . ?
C9 C10 H10 112.5 . . ?
Sc1 C10 H10 141.5 . . ?
C10 C11 C12 135.1(3) . . ?
C10 C11 Sc1 73.16(16) . . ?
C12 C11 Sc1 72.96(16) . . ?
C10 C11 H11 112.5 . . ?
C12 C11 H11 112.5 . . ?
Sc1 C11 H11 139.7 . . ?
C11 C12 C13 135.1(3) . . ?
C11 C12 Sc1 72.75(16) . . ?
C13 C12 Sc1 72.97(16) . . ?
C11 C12 H12 112.5 . . ?
C13 C12 H12 112.5 . . ?
Sc1 C12 H12 140.5 . . ?
C12 C13 C6 135.0(3) . . ?
C12 C13 Sc1 72.73(16) . . ?
C6 C13 Sc1 73.05(16) . . ?
C12 C13 H13 112.5 . . ?
C6 C13 H13 112.5 . . ?
Sc1 C13 H13 140.2 . . ?
C15 C14 Al1 117.51(18) . . ?
C15 C14 H14A 107.9 . . ?
Al1 C14 H14A 107.9 . . ?
C15 C14 H14B 107.9 . . ?
Al1 C14 H14B 107.9 . . ?
H14A C14 H14B 107.2 . . ?
C16 C15 C17 109.8(2) . . ?
C16 C15 C14 111.0(2) . . ?
C17 C15 C14 112.0(2) . . ?
C16 C15 H15 108.0 . . ?
C17 C15 H15 108.0 . . ?
C14 C15 H15 108.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 Al1 118.10(17) . . ?
C19 C18 H18A 107.8 . . ?
Al1 C18 H18A 107.8 . . ?
C19 C18 H18B 107.8 . . ?
Al1 C18 H18B 107.8 . . ?
H18A C18 H18B 107.1 . . ?
C20 C19 C21 109.2(2) . . ?
C20 C19 C18 111.1(2) . . ?
C21 C19 C18 112.2(2) . . ?
C20 C19 H19 108.1 . . ?
C21 C19 H19 108.1 . . ?
C18 C19 H19 108.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C22 C27 108.4(2) . . ?
N1 C22 C28 113.4(2) . . ?
C27 C22 C28 108.1(2) . . ?
N1 C22 C23 112.6(2) . . ?
C27 C22 C23 105.0(2) . . ?
C28 C22 C23 108.9(2) . . ?
C24 C23 C22 113.5(2) . . ?
C24 C23 H23A 108.9 . . ?
C22 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C25 C24 C23 107.7(2) . . ?
C25 C24 H24A 110.2 . . ?
C23 C24 H24A 110.2 . . ?
C25 C24 H24B 110.2 . . ?
C23 C24 H24B 110.2 . . ?
H24A C24 H24B 108.5 . . ?
C24 C25 C26 113.2(2) . . ?
C24 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
N1 C26 C29 108.2(2) . . ?
N1 C26 C30 114.0(2) . . ?
C29 C26 C30 109.3(2) . . ?
N1 C26 C25 112.2(2) . . ?
C29 C26 C25 105.5(2) . . ?
C30 C26 C25 107.4(2) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C31 C32 106.1(3) . . ?
O1 C31 H31A 110.5 . . ?
C32 C31 H31A 110.5 . . ?
O1 C31 H31B 110.5 . . ?
C32 C31 H31B 110.5 . . ?
H31A C31 H31B 108.7 . . ?
C33 C32 C31 104.7(3) . . ?
C33 C32 H32A 110.8 . . ?
C31 C32 H32A 110.8 . . ?
C33 C32 H32B 110.8 . . ?
C31 C32 H32B 110.8 . . ?
H32A C32 H32B 108.9 . . ?
C32 C33 C34 102.8(3) . . ?
C32 C33 H33A 111.2 . . ?
C34 C33 H33A 111.2 . . ?
C32 C33 H33B 111.2 . . ?
C34 C33 H33B 111.2 . . ?
H33A C33 H33B 109.1 . . ?
O1 C34 C33 105.4(3) . . ?
O1 C34 H34A 110.7 . . ?
C33 C34 H34A 110.7 . . ?
O1 C34 H34B 110.7 . . ?
C33 C34 H34B 110.7 . . ?
H34A C34 H34B 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Li1 O1 C31 99.7(4) . . . . ?
C1 Li1 O1 C31 -84.2(4) . . . . ?
C5 Li1 O1 C31 -52.8(3) . . . . ?
C2 Li1 O1 C31 -106.8(3) . . . . ?
N1 Li1 O1 C34 -103.9(4) . . . . ?
C1 Li1 O1 C34 72.2(4) . . . . ?
C5 Li1 O1 C34 103.6(3) . . . . ?
C2 Li1 O1 C34 49.6(3) . . . . ?
C5 C1 C2 C3 1.2(3) . . . . ?
Al1 C1 C2 C3 164.39(19) . . . . ?
Li1 C1 C2 C3 84.0(2) . . . . ?
Sc1 C1 C2 C3 -64.32(18) . . . . ?
C5 C1 C2 Sc1 65.54(15) . . . . ?
Al1 C1 C2 Sc1 -131.3(2) . . . . ?
Li1 C1 C2 Sc1 148.34(16) . . . . ?
C5 C1 C2 Li1 -82.8(2) . . . . ?
Al1 C1 C2 Li1 80.4(2) . . . . ?
Sc1 C1 C2 Li1 -148.34(16) . . . . ?
C1 C2 C3 C4 -1.0(3) . . . . ?
Sc1 C2 C3 C4 -64.64(17) . . . . ?
Li1 C2 C3 C4 55.6(2) . . . . ?
C1 C2 C3 Sc1 63.63(17) . . . . ?
Li1 C2 C3 Sc1 120.21(14) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
Sc1 C3 C4 C5 -64.38(17) . . . . ?
C2 C3 C4 Sc1 64.73(17) . . . . ?
C3 C4 C5 C1 0.4(3) . . . . ?
Sc1 C4 C5 C1 -65.53(17) . . . . ?
C3 C4 C5 Sc1 65.96(17) . . . . ?
C3 C4 C5 Li1 -63.3(2) . . . . ?
Sc1 C4 C5 Li1 -129.21(15) . . . . ?
C2 C1 C5 C4 -1.0(3) . . . . ?
Al1 C1 C5 C4 -167.10(16) . . . . ?
Li1 C1 C5 C4 -90.1(2) . . . . ?
Sc1 C1 C5 C4 65.84(18) . . . . ?
C2 C1 C5 Sc1 -66.83(15) . . . . ?
Al1 C1 C5 Sc1 127.07(16) . . . . ?
Li1 C1 C5 Sc1 -155.96(15) . . . . ?
C2 C1 C5 Li1 89.1(2) . . . . ?
Al1 C1 C5 Li1 -76.98(19) . . . . ?
Sc1 C1 C5 Li1 155.96(15) . . . . ?
C13 C6 C7 C8 0.2(6) . . . . ?
Sc1 C6 C7 C8 41.4(3) . . . . ?
C13 C6 C7 Sc1 -41.2(3) . . . . ?
C6 C7 C8 C9 1.3(6) . . . . ?
Sc1 C7 C8 C9 42.9(3) . . . . ?
C6 C7 C8 Sc1 -41.6(3) . . . . ?
C7 C8 C9 C10 -1.0(6) . . . . ?
Sc1 C8 C9 C10 41.9(3) . . . . ?
C7 C8 C9 Sc1 -42.9(3) . . . . ?
C8 C9 C10 C11 -1.0(6) . . . . ?
Sc1 C9 C10 C11 40.7(3) . . . . ?
C8 C9 C10 Sc1 -41.7(3) . . . . ?
C9 C10 C11 C12 1.8(6) . . . . ?
Sc1 C10 C11 C12 42.5(3) . . . . ?
C9 C10 C11 Sc1 -40.7(3) . . . . ?
C10 C11 C12 C13 -0.8(5) . . . . ?
Sc1 C11 C12 C13 41.8(3) . . . . ?
C10 C11 C12 Sc1 -42.6(3) . . . . ?
C11 C12 C13 C6 0.3(6) . . . . ?
Sc1 C12 C13 C6 42.1(3) . . . . ?
C11 C12 C13 Sc1 -41.7(3) . . . . ?
C7 C6 C13 C12 -0.8(6) . . . . ?
Sc1 C6 C13 C12 -42.0(3) . . . . ?
C7 C6 C13 Sc1 41.1(3) . . . . ?
Al1 C14 C15 C16 -92.1(2) . . . . ?
Al1 C14 C15 C17 144.8(2) . . . . ?
Al1 C18 C19 C20 -81.8(2) . . . . ?
Al1 C18 C19 C21 155.66(18) . . . . ?
C26 N1 C22 C27 -159.1(2) . . . . ?
Al1 N1 C22 C27 57.0(2) . . . . ?
Li1 N1 C22 C27 -41.4(2) . . . . ?
C26 N1 C22 C28 80.8(3) . . . . ?
Al1 N1 C22 C28 -63.1(2) . . . . ?
Li1 N1 C22 C28 -161.5(2) . . . . ?
C26 N1 C22 C23 -43.4(3) . . . . ?
Al1 N1 C22 C23 172.61(17) . . . . ?
Li1 N1 C22 C23 74.3(3) . . . . ?
N1 C22 C23 C24 50.7(3) . . . . ?
C27 C22 C23 C24 168.4(2) . . . . ?
C28 C22 C23 C24 -76.0(3) . . . . ?
C22 C23 C24 C25 -57.4(3) . . . . ?
C23 C24 C25 C26 58.2(3) . . . . ?
C22 N1 C26 C29 160.1(2) . . . . ?
Al1 N1 C26 C29 -54.8(2) . . . . ?
Li1 N1 C26 C29 42.1(2) . . . . ?
C22 N1 C26 C30 -78.2(3) . . . . ?
Al1 N1 C26 C30 66.9(2) . . . . ?
Li1 N1 C26 C30 163.9(2) . . . . ?
C22 N1 C26 C25 44.2(3) . . . . ?
Al1 N1 C26 C25 -170.70(17) . . . . ?
Li1 N1 C26 C25 -73.8(3) . . . . ?
C24 C25 C26 N1 -52.4(3) . . . . ?
C24 C25 C26 C29 -169.9(2) . . . . ?
C24 C25 C26 C30 73.6(3) . . . . ?
C34 O1 C31 C32 -3.2(3) . . . . ?
Li1 O1 C31 C32 155.4(3) . . . . ?
O1 C31 C32 C33 -17.7(3) . . . . ?
C31 C32 C33 C34 30.8(3) . . . . ?
C31 O1 C34 C33 23.0(3) . . . . ?
Li1 O1 C34 C33 -136.9(3) . . . . ?
C32 C33 C34 O1 -33.2(3) . . . . ?

_refine_diff_density_max         0.347
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.052

_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-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_ajm17rsmart_squeezed
_database_code_depnum_ccdc_archive 'CCDC 1909623'
loop_
_audit_author_name
_audit_author_address
'Alan Kennedy'
;University of Strathclyde
United Kingdom
;
_audit_update_record             
;
2019-06-12 deposited with the CCDC.	2019-07-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT601_ajm17rsmart_squeezed 
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of 375 Ang3
RESPONSE: Data was SQUEEZED (PLATON) to remove the disordered 
residual density of methylcyclohexane solvent molecules of 
crystallisation. The equivalent of 291 electrons were removed 
from approximately 759 Ang^3 of unit cell space. This equates to 
5 methylcylohexane molecules per unit cell. The masked solvent
has been added to the molecular formula.
;
_vrf_PLAT049_ajm17rsmart_squeezed 
;
PROBLEM: Calculated Density less than 1.0 gcm-3 . . . 0.9833
RESPONSE:  Data was SQUEEZED (PLATON) to remove the disordered 
residual density of methylcyclohexane solvent molecules of 
crystallisation. The equivalent of 291 electrons were removed 
from approximately 759 Ang^3 of unit cell space. This equates to 
5 methylcylohexane molecules per unit cell. This has been added
to molecular formula etc.

Note also.
Attempts to solve and refine in a lower symmetry 
space group (P42bc) failed to improve the model. It was still
disordered in the lower symmetry group and so the current one 
is preferred. 
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
(C55 H99 Al2 Li2 N2 O2 Sc) . 1.25(C7 H14)
;
_chemical_formula_sum            'C63.75 H116.50 Al2 Li2 N2 O2 Sc'
_chemical_formula_weight         1055.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 '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'
Sc Sc 0.3119 1.5331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           135
_space_group_name_H-M_alt        'P 42/m b c'
_space_group_name_Hall           '-P 4c 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   20.6285(4)
_cell_length_b                   20.6285(4)
_cell_length_c                   14.8136(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6303.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4049
_cell_measurement_theta_min      5.2230
_cell_measurement_theta_max      72.9070

_exptl_crystal_description       needle
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_F_000             2328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.568
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.73124
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22083
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.030
_diffrn_reflns_theta_max         69.999
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3105
_reflns_number_gt                2072
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;Data was SQUEEZED (PLATON) to remove the disordered residual 
density of methylcyclohexane solvent molecules of crystallisation. 
The equivalent of 291 electrons were removed from approximately 
759 Ang^3 of unit cell space. 
This equates to 5 methylcylohexane molecules per unit cell.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1882P)²+1.7892P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3105
_refine_ls_number_parameters     338
_refine_ls_number_restraints     312
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0900
_refine_ls_wR_factor_ref         0.2919
_refine_ls_wR_factor_gt          0.2685
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.80097(6) 0.52931(6) 0.5000 0.0465(4) Uani 1 2 d S T P . .
Li1 Li 0.8605(3) 0.6512(3) 0.5000 0.0555(19) Uani 1 2 d S T P A 3
Sc1 Sc 1.01077(10) 0.52256(10) 0.47140(17) 0.0560(9) Uani 0.25 1 d . . P B 3
N1 N 0.76790(15) 0.61929(16) 0.5000 0.0478(9) Uani 1 2 d S T P A .
O1 O 0.90638(16) 0.73096(16) 0.5000 0.0735(12) Uani 1 2 d S T P . .
C3 C 0.7345(8) 0.6501(8) 0.4286(9) 0.062(3) Uani 0.5 1 d . U P A -1
C4 C 0.7260(5) 0.7237(5) 0.4415(8) 0.070(2) Uani 0.5 1 d . U P A -1
H4A H 0.7691 0.7447 0.4381 0.083 Uiso 0.5 1 calc R U P A -1
H4B H 0.6994 0.7408 0.3912 0.083 Uiso 0.5 1 calc R U P A -1
C5 C 0.6942(4) 0.7423(4) 0.5300(5) 0.074(2) Uani 0.5 1 d . U P A -1
H5A H 0.6494 0.7251 0.5326 0.089 Uiso 0.5 1 calc R U P A -1
H5B H 0.6923 0.7901 0.5359 0.089 Uiso 0.5 1 calc R U P A -1
C6 C 0.7348(5) 0.7135(4) 0.6060(7) 0.068(2) Uani 0.5 1 d . U P A -1
H6A H 0.7784 0.7336 0.6055 0.082 Uiso 0.5 1 calc R U P A -1
H6B H 0.7143 0.7237 0.6647 0.082 Uiso 0.5 1 calc R U P A -1
C7 C 0.7416(8) 0.6405(6) 0.5965(10) 0.057(3) Uani 0.5 1 d . U P A -1
C8 C 0.7750(6) 0.6435(6) 0.3460(10) 0.070(3) Uani 0.5 1 d . U P A -1
H8A H 0.8207 0.6503 0.3617 0.105 Uiso 0.5 1 calc R U P A -1
H8B H 0.7616 0.6760 0.3015 0.105 Uiso 0.5 1 calc R U P A -1
H8C H 0.7695 0.6000 0.3206 0.105 Uiso 0.5 1 calc R U P A -1
C9 C 0.6672(6) 0.6195(7) 0.4118(8) 0.073(3) Uani 0.5 1 d . U P A -1
H9A H 0.6715 0.5722 0.4090 0.110 Uiso 0.5 1 calc R U P A -1
H9B H 0.6496 0.6356 0.3546 0.110 Uiso 0.5 1 calc R U P A -1
H9C H 0.6379 0.6313 0.4612 0.110 Uiso 0.5 1 calc R U P A -1
C10 C 0.7909(6) 0.6216(5) 0.6673(9) 0.069(3) Uani 0.5 1 d . U P A -1
H10A H 0.7731 0.6301 0.7275 0.103 Uiso 0.5 1 calc R U P A -1
H10B H 0.8305 0.6471 0.6588 0.103 Uiso 0.5 1 calc R U P A -1
H10C H 0.8010 0.5754 0.6615 0.103 Uiso 0.5 1 calc R U P A -1
C11 C 0.6768(6) 0.6084(5) 0.6249(7) 0.065(3) Uani 0.5 1 d . U P A -1
H11A H 0.6799 0.5614 0.6170 0.097 Uiso 0.5 1 calc R U P A -1
H11B H 0.6416 0.6253 0.5872 0.097 Uiso 0.5 1 calc R U P A -1
H11C H 0.6679 0.6184 0.6884 0.097 Uiso 0.5 1 calc R U P A -1
C1A C 0.7952(6) 0.4659(6) 0.4031(11) 0.076(2) Uani 0.5 1 d . U P A 1
H1A1 H 0.8277 0.4795 0.3577 0.091 Uiso 0.5 1 calc R U P A 1
H1A2 H 0.8116 0.4248 0.4291 0.091 Uiso 0.5 1 calc R U P A 1
C2A C 0.7532(7) 0.4056(5) 0.2642(9) 0.099(3) Uani 0.5 1 d . U P A 1
H2A1 H 0.7143 0.3962 0.2287 0.148 Uiso 0.5 1 calc R U P A 1
H2A2 H 0.7729 0.3648 0.2842 0.148 Uiso 0.5 1 calc R U P A 1
H2A3 H 0.7843 0.4297 0.2271 0.148 Uiso 0.5 1 calc R U P A 1
C3A C 0.7343(4) 0.4473(4) 0.3486(7) 0.0864(19) Uani 0.5 1 d D U P A 1
H3A H 0.7166 0.4889 0.3242 0.104 Uiso 0.5 1 calc R U P A 1
C4A C 0.6829(4) 0.4194(4) 0.4016(7) 0.089(2) Uani 0.5 1 d D U P A 1
H4A1 H 0.6964 0.3767 0.4238 0.133 Uiso 0.5 1 calc R U P A 1
H4A2 H 0.6440 0.4147 0.3642 0.133 Uiso 0.5 1 calc R U P A 1
H4A3 H 0.6734 0.4477 0.4530 0.133 Uiso 0.5 1 calc R U P A 1
C1B C 0.7740(7) 0.4784(6) 0.3863(10) 0.085(3) Uani 0.5 1 d . U P A 2
H1B1 H 0.7295 0.4934 0.3720 0.102 Uiso 0.5 1 calc R U P A 2
H1B2 H 0.8020 0.4950 0.3372 0.102 Uiso 0.5 1 calc R U P A 2
C2B C 0.7433(7) 0.3800(5) 0.2982(9) 0.102(3) Uani 0.5 1 d . U P A 2
H2B1 H 0.7482 0.3329 0.3044 0.154 Uiso 0.5 1 calc R U P A 2
H2B2 H 0.6972 0.3910 0.2955 0.154 Uiso 0.5 1 calc R U P A 2
H2B3 H 0.7647 0.3944 0.2427 0.154 Uiso 0.5 1 calc R U P A 2
C3B C 0.7726(5) 0.4117(5) 0.3747(8) 0.099(2) Uani 0.5 1 d D U P A 2
H3B H 0.7552 0.3916 0.4311 0.119 Uiso 0.5 1 calc R U P A 2
C4B C 0.8412(5) 0.3950(6) 0.3668(9) 0.116(3) Uani 0.5 1 d D U P A 2
H4B1 H 0.8645 0.4305 0.3372 0.174 Uiso 0.5 1 calc R U P A 2
H4B2 H 0.8457 0.3554 0.3307 0.174 Uiso 0.5 1 calc R U P A 2
H4B3 H 0.8594 0.3878 0.4271 0.174 Uiso 0.5 1 calc R U P A 2
C50 C 0.9850(7) 0.8092(6) 0.5410(10) 0.108(3) Uani 0.5 1 d . U P A -1
H50A H 1.0242 0.8104 0.5795 0.130 Uiso 0.5 1 calc R U P A -1
H50B H 0.9664 0.8533 0.5371 0.130 Uiso 0.5 1 calc R U P A -1
C51 C 0.9375(17) 0.7630(17) 0.576(3) 0.092(5) Uani 0.5 1 d . U P A -1
H51A H 0.9593 0.7306 0.6148 0.110 Uiso 0.5 1 calc R U P A -1
H51B H 0.9047 0.7860 0.6127 0.110 Uiso 0.5 1 calc R U P A -1
C52 C 0.9332(16) 0.7530(16) 0.416(3) 0.088(4) Uani 0.5 1 d . U P A -1
H52A H 0.9054 0.7865 0.3875 0.105 Uiso 0.5 1 calc R U P A -1
H52B H 0.9392 0.7167 0.3729 0.105 Uiso 0.5 1 calc R U P A -1
C53 C 1.0007(6) 0.7823(5) 0.4467(10) 0.102(3) Uani 0.5 1 d . U P A -1
H53A H 1.0346 0.7483 0.4497 0.123 Uiso 0.5 1 calc R U P A -1
H53B H 1.0152 0.8171 0.4054 0.123 Uiso 0.5 1 calc R U P A -1
C60 C 0.8992(2) 0.5538(2) 0.4845(7) 0.064(3) Uani 0.25 1 d D U P A -1
C61 C 0.9204(5) 0.5599(4) 0.3935(8) 0.070(4) Uani 0.25 1 d D U P A -1
H61 H 0.8887 0.5453 0.3517 0.084 Uiso 0.25 1 calc R U P A -1
C62 C 0.9766(5) 0.5823(5) 0.3507(8) 0.077(3) Uani 0.25 1 d D U P A -1
H62 H 0.9729 0.5789 0.2869 0.092 Uiso 0.25 1 calc R U P A -1
C63 C 1.0368(5) 0.6083(5) 0.3755(9) 0.082(3) Uani 0.25 1 d D U P A -1
H63 H 1.0636 0.6178 0.3250 0.099 Uiso 0.25 1 calc R U P A -1
C66 C 0.9906(5) 0.5954(6) 0.5919(9) 0.073(4) Uani 0.25 1 d D U P A -1
H66 H 0.9943 0.5986 0.6557 0.088 Uiso 0.25 1 calc R U P A -1
C67 C 0.9304(5) 0.5695(5) 0.5669(8) 0.067(4) Uani 0.25 1 d D U P A -1
H67 H 0.9039 0.5603 0.6177 0.080 Uiso 0.25 1 calc R U P A -1
C65 C 1.0468(5) 0.6179(5) 0.5490(9) 0.073(3) Uani 0.25 1 d D U P A -1
H65 H 1.0788 0.6326 0.5904 0.088 Uiso 0.25 1 calc R U P A -1
C64 C 1.0666(5) 0.6236(5) 0.4582(9) 0.077(3) Uani 0.25 1 d D U P A -1
H64 H 1.1088 0.6414 0.4516 0.092 Uiso 0.25 1 calc R U P A -1
C60A C 0.8992(2) 0.5538(2) 0.4845(7) 0.064(3) Uani 0.25 1 d D . P A -2
C69 C 0.9918(5) 0.5895(7) 0.4170(9) 0.071(4) Uani 0.25 1 d D U P A -2
H69 H 1.0226 0.6015 0.3723 0.085 Uiso 0.25 1 calc R U P A -2
C68 C 0.9287(6) 0.5655(7) 0.4006(7) 0.066(5) Uani 0.25 1 d D U P A -2
H68 H 0.9096 0.5586 0.3431 0.079 Uiso 0.25 1 calc R U P A -2
C70 C 1.0009(4) 0.5924(5) 0.5107(10) 0.068(3) Uani 0.25 1 d D U P A -2
H70 H 1.0389 0.6067 0.5408 0.081 Uiso 0.25 1 calc R U P A -2
C71 C 0.9437(6) 0.5704(7) 0.5524(7) 0.067(4) Uani 0.25 1 d D U P A -2
H71 H 0.9364 0.5673 0.6155 0.080 Uiso 0.25 1 calc R U P A -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 C1A 1.946(14) . ?
Al1 C1A 1.946(14) 10_556 ?
Al1 N1 1.977(3) . ?
Al1 C1B 2.062(13) . ?
Al1 C1B 2.062(13) 10_556 ?
Al1 C60 2.101(5) . ?
Al1 C60A 2.101(5) . ?
Al1 Li1 2.799(7) . ?
Li1 O1 1.898(8) . ?
Li1 N1 2.021(8) . ?
Sc1 Sc1 0.847(5) 10_556 ?
Sc1 Sc1 1.031(4) 2_765 ?
Sc1 Sc1 1.335(5) 9_766 ?
N1 C3 1.413(16) . ?
N1 C7 1.590(15) . ?
O1 C52 1.44(4) . ?
O1 C51 1.45(4) . ?
C3 C8 1.488(16) . ?
C3 C4 1.541(17) . ?
C3 C9 1.545(19) . ?
C4 C5 1.516(13) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.524(12) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.520(14) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C10 1.512(16) . ?
C7 C11 1.549(18) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C1A C3A 1.542(15) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A C3A 1.567(14) . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
C3A C4A 1.439(8) . ?
C3A H3A 1.0000 . ?
C4A H4A1 0.9800 . ?
C4A H4A2 0.9800 . ?
C4A H4A3 0.9800 . ?
C1B C3B 1.386(16) . ?
C1B H1B1 0.9900 . ?
C1B H1B2 0.9900 . ?
C2B C3B 1.442(15) . ?
C2B H2B1 0.9800 . ?
C2B H2B2 0.9800 . ?
C2B H2B3 0.9800 . ?
C3B C4B 1.461(9) . ?
C3B H3B 1.0000 . ?
C4B H4B1 0.9800 . ?
C4B H4B2 0.9800 . ?
C4B H4B3 0.9800 . ?
C50 C51 1.46(2) . ?
C50 C53 1.538(14) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.59(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C60 C67 1.418(8) . ?
C60 C61 1.422(8) . ?
C61 C62 1.400(8) . ?
C61 H61 0.9500 . ?
C62 C63 1.402(8) . ?
C62 H62 0.9500 . ?
C63 C64 1.407(8) . ?
C63 H63 0.9500 . ?
C66 C65 1.401(8) . ?
C66 C67 1.402(8) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
C65 C64 1.410(8) . ?
C65 H65 0.9500 . ?
C64 H64 0.9500 . ?
C60A C71 1.404(8) . ?
C60A C68 1.404(9) . ?
C69 C70 1.403(9) . ?
C69 C68 1.412(9) . ?
C69 H69 0.9500 . ?
C68 H68 0.9500 . ?
C70 C71 1.407(9) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1A Al1 C1A 95.1(9) . 10_556 ?
C1A Al1 N1 127.6(4) . . ?
C1A Al1 N1 127.6(4) 10_556 . ?
N1 Al1 C1B 112.6(4) . . ?
N1 Al1 C1B 112.6(4) . 10_556 ?
C1B Al1 C1B 109.6(8) . 10_556 ?
C1A Al1 C60 98.0(4) . . ?
C1A Al1 C60 107.5(4) 10_556 . ?
N1 Al1 C60 96.17(15) . . ?
N1 Al1 C60A 96.17(15) . . ?
C1B Al1 C60A 107.1(5) . . ?
C1B Al1 C60A 118.2(5) 10_556 . ?
N1 Al1 Li1 46.23(17) . . ?
O1 Li1 N1 138.9(4) . . ?
O1 Li1 Al1 176.1(4) . . ?
N1 Li1 Al1 44.94(17) . . ?
Sc1 Sc1 Sc1 89.999(1) 10_556 2_765 ?
Sc1 Sc1 Sc1 50.6(2) 10_556 9_766 ?
Sc1 Sc1 Sc1 39.4(2) 2_765 9_766 ?
C3 N1 C7 112.5(6) . . ?
C3 N1 Al1 126.2(6) . . ?
C7 N1 Al1 112.1(5) . . ?
Al1 N1 Li1 88.8(2) . . ?
C52 O1 C51 111.0(6) . . ?
N1 C3 C8 107.5(10) . . ?
N1 C3 C4 114.0(10) . . ?
C8 C3 C4 104.8(11) . . ?
N1 C3 C9 112.0(11) . . ?
C8 C3 C9 109.6(10) . . ?
C4 C3 C9 108.7(10) . . ?
C5 C4 C3 114.0(9) . . ?
C5 C4 H4A 108.8 . . ?
C3 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C4 C5 C6 107.6(6) . . ?
C4 C5 H5A 110.2 . . ?
C6 C5 H5A 110.2 . . ?
C4 C5 H5B 110.2 . . ?
C6 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
C7 C6 C5 111.6(9) . . ?
C7 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C10 C7 C6 104.6(11) . . ?
C10 C7 C11 106.4(9) . . ?
C6 C7 C11 108.6(10) . . ?
C10 C7 N1 108.8(10) . . ?
C6 C7 N1 112.8(9) . . ?
C11 C7 N1 114.9(10) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C3A C1A Al1 127.1(7) . . ?
C3A C1A H1A1 105.5 . . ?
Al1 C1A H1A1 105.5 . . ?
C3A C1A H1A2 105.5 . . ?
Al1 C1A H1A2 105.5 . . ?
H1A1 C1A H1A2 106.1 . . ?
C3A C2A H2A1 109.5 . . ?
C3A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C3A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C4A C3A C1A 114.5(10) . . ?
C4A C3A C2A 113.5(8) . . ?
C1A C3A C2A 110.6(9) . . ?
C4A C3A H3A 105.8 . . ?
C1A C3A H3A 105.8 . . ?
C2A C3A H3A 105.8 . . ?
C3A C4A H4A1 109.5 . . ?
C3A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C3A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
C3B C1B Al1 127.7(10) . . ?
C3B C1B H1B1 105.4 . . ?
Al1 C1B H1B1 105.4 . . ?
C3B C1B H1B2 105.4 . . ?
Al1 C1B H1B2 105.4 . . ?
H1B1 C1B H1B2 106.0 . . ?
C3B C2B H2B1 109.5 . . ?
C3B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
C3B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
C1B C3B C2B 123.8(12) . . ?
C1B C3B C4B 103.0(10) . . ?
C2B C3B C4B 103.6(10) . . ?
C1B C3B H3B 108.5 . . ?
C2B C3B H3B 108.5 . . ?
C4B C3B H3B 108.5 . . ?
C3B C4B H4B1 109.5 . . ?
C3B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
C3B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
C51 C50 C53 103.2(17) . . ?
C51 C50 H50A 111.1 . . ?
C53 C50 H50A 111.1 . . ?
C51 C50 H50B 111.1 . . ?
C53 C50 H50B 111.1 . . ?
H50A C50 H50B 109.1 . . ?
O1 C51 C50 109(2) . . ?
O1 C51 H51A 110.0 . . ?
C50 C51 H51A 110.0 . . ?
O1 C51 H51B 110.0 . . ?
C50 C51 H51B 110.0 . . ?
H51A C51 H51B 108.4 . . ?
O1 C52 C53 102(2) . . ?
O1 C52 H52A 111.4 . . ?
C53 C52 H52A 111.4 . . ?
O1 C52 H52B 111.4 . . ?
C53 C52 H52B 111.4 . . ?
H52A C52 H52B 109.2 . . ?
C50 C53 C52 102.4(19) . . ?
C50 C53 H53A 111.3 . . ?
C52 C53 H53A 111.3 . . ?
C50 C53 H53B 111.3 . . ?
C52 C53 H53B 111.3 . . ?
H53A C53 H53B 109.2 . . ?
C67 C60 C61 131.0(7) . . ?
C67 C60 Al1 113.5(7) . . ?
C61 C60 Al1 114.9(6) . . ?
C62 C61 C60 135.5(10) . . ?
C62 C61 H61 112.2 . . ?
C60 C61 H61 112.2 . . ?
C61 C62 C63 137.8(9) . . ?
C61 C62 H62 111.1 . . ?
C63 C62 H62 111.1 . . ?
C62 C63 C64 134.5(9) . . ?
C62 C63 H63 112.8 . . ?
C64 C63 H63 112.8 . . ?
C65 C66 C67 137.7(10) . . ?
C65 C66 H66 111.1 . . ?
C67 C66 H66 111.1 . . ?
C66 C67 C60 135.8(10) . . ?
C66 C67 H67 112.1 . . ?
C60 C67 H67 112.1 . . ?
C66 C65 C64 134.3(9) . . ?
C66 C65 H65 112.8 . . ?
C64 C65 H65 112.8 . . ?
C63 C64 C65 133.3(9) . . ?
C63 C64 H64 113.3 . . ?
C65 C64 H64 113.3 . . ?
C71 C60A C68 108.0(5) . . ?
C71 C60A Al1 127.6(7) . . ?
C68 C60A Al1 123.8(8) . . ?
C70 C69 C68 107.9(6) . . ?
C70 C69 H69 126.0 . . ?
C68 C69 H69 126.0 . . ?
C60A C68 C69 107.9(6) . . ?
C60A C68 H68 126.0 . . ?
C69 C68 H68 126.0 . . ?
C69 C70 C71 108.0(6) . . ?
C69 C70 H70 126.0 . . ?
C71 C70 H70 126.0 . . ?
C60A C71 C70 108.2(6) . . ?
C60A C71 H71 125.9 . . ?
C70 C71 H71 125.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 C3 C8 162.6(12) . . . . ?
Al1 N1 C3 C8 -53.6(13) . . . . ?
C7 N1 C3 C4 46.9(9) . . . . ?
Al1 N1 C3 C4 -169.3(6) . . . . ?
C7 N1 C3 C9 -77.0(9) . . . . ?
Al1 N1 C3 C9 66.8(10) . . . . ?
N1 C3 C4 C5 -54.2(13) . . . . ?
C8 C3 C4 C5 -171.4(9) . . . . ?
C9 C3 C4 C5 71.5(11) . . . . ?
C3 C4 C5 C6 56.7(11) . . . . ?
C4 C5 C6 C7 -57.0(10) . . . . ?
C5 C6 C7 C10 171.5(9) . . . . ?
C5 C6 C7 C11 -75.2(11) . . . . ?
C5 C6 C7 N1 53.4(13) . . . . ?
C3 N1 C7 C10 -163.7(13) . . . . ?
Al1 N1 C7 C10 47.3(11) . . . . ?
C3 N1 C7 C6 -48.1(9) . . . . ?
Al1 N1 C7 C6 162.9(8) . . . . ?
C3 N1 C7 C11 77.1(10) . . . . ?
Al1 N1 C7 C11 -71.9(10) . . . . ?
Al1 C1A C3A C4A -62.2(13) . . . . ?
Al1 C1A C3A C2A 168.1(10) . . . . ?
Al1 C1B C3B C2B 169.6(10) . . . . ?
Al1 C1B C3B C4B -74.0(15) . . . . ?
C52 O1 C51 C50 1.7(16) . . . . ?
C53 C50 C51 O1 -23(3) . . . . ?
C51 O1 C52 C53 20.0(10) . . . . ?
C51 C50 C53 C52 34(3) . . . . ?
O1 C52 C53 C50 -33(2) . . . . ?
C67 C60 C61 C62 0.1(4) . . . . ?
Al1 C60 C61 C62 170.5(3) . . . . ?
C60 C61 C62 C63 0.1(4) . . . . ?
C61 C62 C63 C64 -0.4(11) . . . . ?
C65 C66 C67 C60 0.6(15) . . . . ?
C61 C60 C67 C66 -0.5(10) . . . . ?
Al1 C60 C67 C66 -171.0(7) . . . . ?
C67 C66 C65 C64 -0.3(16) . . . . ?
C62 C63 C64 C65 0.5(14) . . . . ?
C66 C65 C64 C63 -0.3(15) . . . . ?
C71 C60A C68 C69 0.0(2) . . . . ?
Al1 C60A C68 C69 171.7(5) . . . . ?
C70 C69 C68 C60A 0.0(2) . . . . ?
C68 C69 C70 C71 0.0(4) . . . . ?
C68 C60A C71 C70 -0.1(4) . . . . ?
Al1 C60A C71 C70 -171.3(5) . . . . ?
C69 C70 C71 C60A 0.1(5) . . . . ?

_refine_diff_density_max         0.536
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.071



#===END



_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
