# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_5_mo_db196c_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1567517'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2020-03-16 deposited with the CCDC.	2020-05-18 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         ?
_chemical_formula_sum            'C13 H33 Al O Si2'
_chemical_formula_weight         288.55

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   16.5825(12)
_cell_length_b                   7.2695(5)
_cell_length_c                   16.6064(11)
_cell_angle_alpha                90
_cell_angle_beta                 109.6080(10)
_cell_angle_gamma                90
_cell_volume                     1885.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    102(2)
_cell_measurement_reflns_used    6129
_cell_measurement_theta_min      2.604
_cell_measurement_theta_max      28.87

_exptl_crystal_description       column
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.016
_exptl_crystal_F_000             640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.144
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.223
_shelx_estimated_absorpt_T_min   0.946
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6715
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      102(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24400
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.129
_diffrn_reflns_theta_max         27.877
_diffrn_reflns_theta_full        25.242
_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             4483
_reflns_number_gt                3642
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 v2016.5-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0423P)²+0.4492P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4483
_refine_ls_number_parameters     188
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0882
_refine_ls_wR_factor_gt          0.0819
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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_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
C1 C 0.51933(8) 0.3225(2) 0.73705(9) 0.0174(3) Uani 1 1 d . . . . .
H1 H 0.5268(11) 0.433(3) 0.7147(11) 0.032(5) Uiso 1 1 d . . . . .
C2 C 0.60577(11) 0.5247(3) 0.91027(10) 0.0372(4) Uani 1 1 d . . . . .
H2A H 0.6589 0.4532 0.9267 0.056 Uiso 1 1 calc R U . . .
H2B H 0.5948 0.5661 0.9618 0.056 Uiso 1 1 calc R U . . .
H2C H 0.6112 0.6318 0.8766 0.056 Uiso 1 1 calc R U . . .
C3 C 0.51613(10) 0.1626(2) 0.90792(10) 0.0306(4) Uani 1 1 d . . . . .
H3A H 0.4665 0.0862 0.8778 0.046 Uiso 1 1 calc R U . . .
H3B H 0.5140 0.1959 0.9643 0.046 Uiso 1 1 calc R U . . .
H3C H 0.5688 0.0938 0.9147 0.046 Uiso 1 1 calc R U . . .
C4 C 0.41584(11) 0.5128(2) 0.83769(10) 0.0303(4) Uani 1 1 d . . . . .
H4A H 0.4149 0.6269 0.8060 0.045 Uiso 1 1 calc R U . . .
H4B H 0.4164 0.5423 0.8955 0.045 Uiso 1 1 calc R U . . .
H4C H 0.3648 0.4397 0.8081 0.045 Uiso 1 1 calc R U . . .
C5 C 0.58036(11) -0.0753(2) 0.72973(13) 0.0384(4) Uani 1 1 d . . . . .
H5A H 0.5353 -0.1026 0.6754 0.058 Uiso 1 1 calc R U . . .
H5B H 0.5596 -0.1030 0.7771 0.058 Uiso 1 1 calc R U . . .
H5C H 0.6309 -0.1507 0.7350 0.058 Uiso 1 1 calc R U . . .
C6 C 0.71194(10) 0.2038(3) 0.82586(12) 0.0419(5) Uani 1 1 d . . . . .
H6A H 0.7572 0.1299 0.8161 0.063 Uiso 1 1 calc R U . . .
H6B H 0.7031 0.1629 0.8785 0.063 Uiso 1 1 calc R U . . .
H6C H 0.7288 0.3337 0.8313 0.063 Uiso 1 1 calc R U . . .
C7 C 0.63787(11) 0.2310(2) 0.63588(11) 0.0335(4) Uani 1 1 d . . . . .
H7A H 0.5894 0.2010 0.5845 0.050 Uiso 1 1 calc R U . . .
H7B H 0.6880 0.1589 0.6363 0.050 Uiso 1 1 calc R U . . .
H7C H 0.6510 0.3624 0.6358 0.050 Uiso 1 1 calc R U . . .
C8 C 0.40767(12) 0.1558(3) 0.54032(11) 0.0319(4) Uani 1 1 d . . . . .
H8A H 0.4354(13) 0.042(3) 0.5385(13) 0.050(6) Uiso 1 1 d . . . . .
H8B H 0.4316(13) 0.251(3) 0.5154(13) 0.051(6) Uiso 1 1 d . . . . .
H8C H 0.3492(13) 0.140(3) 0.5029(13) 0.044(5) Uiso 1 1 d . . . . .
C9 C 0.34257(10) 0.0612(2) 0.70385(10) 0.0250(3) Uani 1 1 d . . . . .
H9A H 0.3260(11) 0.115(3) 0.7487(12) 0.037(5) Uiso 1 1 d . . . . .
H9B H 0.2871(12) 0.022(3) 0.6587(12) 0.038(5) Uiso 1 1 d . . . . .
H9C H 0.3731(12) -0.052(3) 0.7279(12) 0.048(6) Uiso 1 1 d . . . . .
C10 C 0.36008(9) 0.6037(2) 0.58969(10) 0.0270(3) Uani 1 1 d . . . . .
H10A H 0.3972 0.5703 0.5561 0.032 Uiso 1 1 calc R U . . .
H10B H 0.3905 0.6944 0.6339 0.032 Uiso 1 1 calc R U . . .
C11 C 0.27577(9) 0.6807(2) 0.53233(9) 0.0258(3) Uani 1 1 d . . . . .
H11A H 0.2594 0.6271 0.4742 0.031 Uiso 1 1 calc R U . . .
H11B H 0.2782 0.8163 0.5282 0.031 Uiso 1 1 calc R U . . .
C12 C 0.21395(9) 0.6222(2) 0.57768(10) 0.0256(3) Uani 1 1 d . . . . .
H12A H 0.2182 0.7043 0.6265 0.031 Uiso 1 1 calc R U . . .
H12B H 0.1541 0.6217 0.5380 0.031 Uiso 1 1 calc R U . . .
C13 C 0.24393(8) 0.4307(2) 0.60757(10) 0.0227(3) Uani 1 1 d . . . . .
H13A H 0.2285 0.3971 0.6583 0.027 Uiso 1 1 calc R U . . .
H13B H 0.2186 0.3396 0.5617 0.027 Uiso 1 1 calc R U . . .
Si1 Si 0.51454(2) 0.37709(6) 0.84453(2) 0.02121(11) Uani 1 1 d . . . . .
Si2 Si 0.60977(2) 0.17493(6) 0.73305(3) 0.02348(11) Uani 1 1 d . . . . .
O1 O 0.33692(6) 0.43971(14) 0.62891(6) 0.0206(2) Uani 1 1 d . . . . .
Al1 Al 0.40964(3) 0.22578(6) 0.65562(3) 0.01772(11) Uani 1 1 d . . . . .


_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
C1 Si1 1.8560(14) . ?
C1 Si2 1.8631(14) . ?
C1 Al1 1.9951(14) . ?
C1 H1 0.913(19) . ?
C2 Si1 1.8770(17) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 Si1 1.8763(16) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 Si1 1.8813(16) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 Si2 1.8792(18) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 Si2 1.8808(17) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Si2 1.8685(16) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Al1 1.9709(17) . ?
C8 H8A 0.95(2) . ?
C8 H8B 0.96(2) . ?
C8 H8C 0.97(2) . ?
C9 Al1 1.9768(16) . ?
C9 H9A 0.961(19) . ?
C9 H9B 1.012(19) . ?
C9 H9C 0.98(2) . ?
C10 O1 1.4702(17) . ?
C10 C11 1.510(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.522(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.506(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 O1 1.4631(16) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
O1 Al1 1.9263(10) . ?

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
Si1 C1 Si2 116.88(7) . . ?
Si1 C1 Al1 113.80(7) . . ?
Si2 C1 Al1 109.55(7) . . ?
Si1 C1 H1 105.0(11) . . ?
Si2 C1 H1 105.8(11) . . ?
Al1 C1 H1 104.6(11) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Al1 C8 H8A 113.8(13) . . ?
Al1 C8 H8B 111.1(12) . . ?
H8A C8 H8B 109.8(17) . . ?
Al1 C8 H8C 109.9(11) . . ?
H8A C8 H8C 105.6(17) . . ?
H8B C8 H8C 106.2(17) . . ?
Al1 C9 H9A 114.4(11) . . ?
Al1 C9 H9B 111.3(10) . . ?
H9A C9 H9B 105.3(14) . . ?
Al1 C9 H9C 112.9(11) . . ?
H9A C9 H9C 105.7(16) . . ?
H9B C9 H9C 106.6(16) . . ?
O1 C10 C11 104.81(11) . . ?
O1 C10 H10A 110.8 . . ?
C11 C10 H10A 110.8 . . ?
O1 C10 H10B 110.8 . . ?
C11 C10 H10B 110.8 . . ?
H10A C10 H10B 108.9 . . ?
C10 C11 C12 102.67(12) . . ?
C10 C11 H11A 111.2 . . ?
C12 C11 H11A 111.2 . . ?
C10 C11 H11B 111.2 . . ?
C12 C11 H11B 111.2 . . ?
H11A C11 H11B 109.1 . . ?
C13 C12 C11 102.62(12) . . ?
C13 C12 H12A 111.2 . . ?
C11 C12 H12A 111.2 . . ?
C13 C12 H12B 111.2 . . ?
C11 C12 H12B 111.2 . . ?
H12A C12 H12B 109.2 . . ?
O1 C13 C12 104.07(11) . . ?
O1 C13 H13A 110.9 . . ?
C12 C13 H13A 110.9 . . ?
O1 C13 H13B 110.9 . . ?
C12 C13 H13B 110.9 . . ?
H13A C13 H13B 109.0 . . ?
C1 Si1 C3 111.39(7) . . ?
C1 Si1 C2 113.28(7) . . ?
C3 Si1 C2 106.96(8) . . ?
C1 Si1 C4 111.79(7) . . ?
C3 Si1 C4 108.52(7) . . ?
C2 Si1 C4 104.50(8) . . ?
C1 Si2 C7 110.01(7) . . ?
C1 Si2 C5 110.75(7) . . ?
C7 Si2 C5 108.86(8) . . ?
C1 Si2 C6 114.90(8) . . ?
C7 Si2 C6 105.44(8) . . ?
C5 Si2 C6 106.60(9) . . ?
C13 O1 C10 109.86(10) . . ?
C13 O1 Al1 123.17(9) . . ?
C10 O1 Al1 121.36(8) . . ?
O1 Al1 C8 100.36(7) . . ?
O1 Al1 C9 100.84(6) . . ?
C8 Al1 C9 114.15(8) . . ?
O1 Al1 C1 103.27(5) . . ?
C8 Al1 C1 117.62(7) . . ?
C9 Al1 C1 116.59(6) . . ?

_refine_diff_density_max         0.418
_refine_diff_density_min         -0.161
_refine_diff_density_rms         0.047


_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_db071_0m
_database_code_depnum_ccdc_archive 'CCDC 1567519'
_audit_update_record             
;
2017-08-08 deposited with the CCDC.	2020-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H108 Cl4 Li2 O4 Sc2 Si8'
_chemical_formula_weight         1171.62

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'
O O 0.0106 0.0060 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7206(6)
_cell_length_b                   15.8089(9)
_cell_length_c                   19.1136(10)
_cell_angle_alpha                84.989(3)
_cell_angle_beta                 89.272(3)
_cell_angle_gamma                79.970(3)
_cell_volume                     3474.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9894
_cell_measurement_theta_min      2.375
_cell_measurement_theta_max      28.51

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.269
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.125
_exptl_absorpt_coefficient_mu    0.519
_shelx_estimated_absorpt_T_min   0.873
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8846
_exptl_absorpt_correction_T_max  0.9439
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'APEX II'
_diffrn_measurement_method       'omega/phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49117
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.620
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             14079
_reflns_number_gt                9444
_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       COSMO
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0439P)²+0.5965P] 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         14079
_refine_ls_number_parameters     639
_refine_ls_number_restraints     161
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.0973
_refine_ls_wR_factor_gt          0.0851
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.008
_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_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
C1 C -0.29644(19) 1.21672(15) 0.55801(12) 0.0159(5) Uani 1 1 d . . . . .
H1 H -0.2896 1.2067 0.6103 0.019 Uiso 1 1 calc R U . . .
C2 C -0.4930(2) 1.11121(18) 0.59687(14) 0.0312(7) Uani 1 1 d . . . . .
H2A H -0.4584 1.0915 0.6431 0.047 Uiso 1 1 calc R U . . .
H2B H -0.5329 1.0669 0.5808 0.047 Uiso 1 1 calc R U . . .
H2C H -0.5487 1.1646 0.6002 0.047 Uiso 1 1 calc R U . . .
C3 C -0.4435(2) 1.15922(18) 0.44307(13) 0.0288(7) Uani 1 1 d . . . . .
H3A H -0.5036 1.2107 0.4439 0.043 Uiso 1 1 calc R U . . .
H3B H -0.4782 1.1108 0.4297 0.043 Uiso 1 1 calc R U . . .
H3C H -0.3838 1.1705 0.4089 0.043 Uiso 1 1 calc R U . . .
C4 C -0.2791(2) 1.02457(16) 0.53023(13) 0.0243(6) Uani 1 1 d . . . . .
H4A H -0.2188 1.0291 0.4948 0.036 Uiso 1 1 calc R U . . .
H4B H -0.3247 0.9815 0.5182 0.036 Uiso 1 1 calc R U . . .
H4C H -0.2429 1.0071 0.5764 0.036 Uiso 1 1 calc R U . . .
C5 C -0.5366(2) 1.34375(18) 0.55340(16) 0.0372(8) Uani 1 1 d . . . . .
H5A H -0.5685 1.3086 0.5214 0.056 Uiso 1 1 calc R U . . .
H5B H -0.5705 1.4046 0.5426 0.056 Uiso 1 1 calc R U . . .
H5C H -0.5549 1.3256 0.6020 0.056 Uiso 1 1 calc R U . . .
C6 C -0.3454(2) 1.37381(17) 0.45056(13) 0.0326(7) Uani 1 1 d . . . . .
H6A H -0.2632 1.3784 0.4462 0.049 Uiso 1 1 calc R U . . .
H6B H -0.3929 1.4310 0.4409 0.049 Uiso 1 1 calc R U . . .
H6C H -0.3646 1.3352 0.4168 0.049 Uiso 1 1 calc R U . . .
C7 C -0.3307(2) 1.40332(16) 0.60466(13) 0.0233(6) Uani 1 1 d . . . . .
H7A H -0.3496 1.3838 0.6528 0.035 Uiso 1 1 calc R U . . .
H7B H -0.3724 1.4621 0.5928 0.035 Uiso 1 1 calc R U . . .
H7C H -0.2471 1.4027 0.6009 0.035 Uiso 1 1 calc R U . . .
C8 C -0.0262(2) 1.30191(15) 0.54310(11) 0.0151(5) Uani 1 1 d . . . . .
H8 H -0.0885 1.3540 0.5376 0.018 Uiso 1 1 calc R U . . .
C9 C 0.1998(2) 1.23001(17) 0.46808(13) 0.0267(6) Uani 1 1 d . . . . .
H9A H 0.2430 1.2134 0.5121 0.040 Uiso 1 1 calc R U . . .
H9B H 0.2531 1.2435 0.4305 0.040 Uiso 1 1 calc R U . . .
H9C H 0.1627 1.1822 0.4560 0.040 Uiso 1 1 calc R U . . .
C10 C 0.0197(2) 1.36382(17) 0.39000(12) 0.0246(6) Uani 1 1 d . . . . .
H10A H -0.0096 1.3159 0.3712 0.037 Uiso 1 1 calc R U . . .
H10B H 0.0784 1.3825 0.3582 0.037 Uiso 1 1 calc R U . . .
H10C H -0.0444 1.4120 0.3942 0.037 Uiso 1 1 calc R U . . .
C11 C 0.1604(2) 1.41745(16) 0.50165(13) 0.0229(6) Uani 1 1 d . . . . .
H11A H 0.1024 1.4693 0.5068 0.034 Uiso 1 1 calc R U . . .
H11B H 0.2146 1.4295 0.4642 0.034 Uiso 1 1 calc R U . . .
H11C H 0.2029 1.4006 0.5459 0.034 Uiso 1 1 calc R U . . .
C12 C 0.0147(2) 1.40385(16) 0.67015(13) 0.0278(7) Uani 1 1 d . . . . .
H12A H 0.0315 1.3972 0.7206 0.042 Uiso 1 1 calc R U . . .
H12B H -0.0620 1.4393 0.6617 0.042 Uiso 1 1 calc R U . . .
H12C H 0.0734 1.4319 0.6452 0.042 Uiso 1 1 calc R U . . .
C13 C 0.1647(2) 1.23123(18) 0.65444(13) 0.0300(7) Uani 1 1 d . . . . .
H13A H 0.1711 1.1760 0.6337 0.045 Uiso 1 1 calc R U . . .
H13B H 0.1783 1.2206 0.7052 0.045 Uiso 1 1 calc R U . . .
H13C H 0.2225 1.2635 0.6332 0.045 Uiso 1 1 calc R U . . .
C14 C -0.0844(2) 1.24206(17) 0.69729(12) 0.0252(6) Uani 1 1 d . . . . .
H14A H -0.1628 1.2759 0.6928 0.038 Uiso 1 1 calc R U . . .
H14B H -0.0580 1.2391 0.7460 0.038 Uiso 1 1 calc R U . . .
H14C H -0.0850 1.1836 0.6840 0.038 Uiso 1 1 calc R U . . .
C15 C -0.1693(3) 0.86787(19) 0.71293(15) 0.0375(8) Uani 1 1 d . . . . .
H15A H -0.1253 0.8199 0.7437 0.045 Uiso 0.441(6) 1 calc R U P A 1
H15B H -0.1843 0.8462 0.6675 0.045 Uiso 0.441(6) 1 calc R U P A 1
H15C H -0.1193 0.8131 0.7030 0.045 Uiso 0.559(6) 1 calc R U P A 2
H15D H -0.2380 0.8776 0.6818 0.045 Uiso 0.559(6) 1 calc R U P A 2
C16 C -0.2816(8) 0.9050(5) 0.7473(5) 0.056(2) Uani 0.441(6) 1 d D U P A 1
H16A H -0.3441 0.9231 0.7119 0.067 Uiso 0.441(6) 1 calc R U P A 1
H16B H -0.3059 0.8624 0.7829 0.067 Uiso 0.441(6) 1 calc R U P A 1
C17 C -0.2537(10) 0.9806(7) 0.7806(6) 0.066(2) Uani 0.441(6) 1 d D U P A 1
H17A H -0.3225 1.0268 0.7809 0.079 Uiso 0.441(6) 1 calc R U P A 1
H17B H -0.2267 0.9638 0.8295 0.079 Uiso 0.441(6) 1 calc R U P A 1
C16A C -0.2047(7) 0.8653(4) 0.7874(4) 0.0613(19) Uani 0.559(6) 1 d D U P A 2
H16C H -0.1481 0.8237 0.8167 0.074 Uiso 0.559(6) 1 calc R U P A 2
H16D H -0.2820 0.8484 0.7931 0.074 Uiso 0.559(6) 1 calc R U P A 2
C17A C -0.2079(7) 0.9560(4) 0.8076(3) 0.0437(17) Uani 0.559(6) 1 d D U P A 2
H17C H -0.1546 0.9561 0.8474 0.052 Uiso 0.559(6) 1 calc R U P A 2
H17D H -0.2872 0.9817 0.8214 0.052 Uiso 0.559(6) 1 calc R U P A 2
C18 C -0.1685(3) 1.00741(19) 0.74060(16) 0.0457(9) Uani 1 1 d . . . . .
H18A H -0.1134 1.0283 0.7710 0.055 Uiso 0.441(6) 1 calc R U P A 1
H18B H -0.2025 1.0560 0.7068 0.055 Uiso 0.441(6) 1 calc R U P A 1
H18C H -0.2357 1.0403 0.7135 0.055 Uiso 0.559(6) 1 calc R U P A 2
H18D H -0.1168 1.0473 0.7527 0.055 Uiso 0.559(6) 1 calc R U P A 2
C19 C 0.2572(3) 0.97887(19) 0.69779(15) 0.0376(8) Uani 1 1 d . . . . .
H19A H 0.2697 1.0380 0.7042 0.045 Uiso 1 1 calc R U . . .
H19B H 0.2697 0.9682 0.6478 0.045 Uiso 1 1 calc R U . . .
C20 C 0.3375(3) 0.9135(2) 0.74427(16) 0.0457(9) Uani 1 1 d . . . . .
H20A H 0.4131 0.9318 0.7500 0.055 Uiso 1 1 calc R U . . .
H20B H 0.3502 0.8561 0.7256 0.055 Uiso 1 1 calc R U . . .
C21 C 0.2698(3) 0.9129(2) 0.81345(16) 0.0503(9) Uani 1 1 d . U . . .
H21A H 0.2908 0.8569 0.8417 0.060 Uiso 1 1 calc R U . . .
H21B H 0.2849 0.9596 0.8416 0.060 Uiso 1 1 calc R U . . .
C22 C 0.1453(3) 0.9275(2) 0.79046(15) 0.0560(10) Uani 1 1 d . U . . .
H22A H 0.1167 0.8721 0.7918 0.067 Uiso 1 1 calc R U . . .
H22B H 0.0963 0.9655 0.8217 0.067 Uiso 1 1 calc R U . . .
C23 C 0.2133(2) 0.72174(15) 0.08505(12) 0.0177(6) Uani 1 1 d . . . . .
H23 H 0.2234 0.7356 0.1344 0.021 Uiso 1 1 calc R U . . .
C24 C 0.2123(2) 0.90787(17) 0.01456(16) 0.0369(7) Uani 1 1 d . . . . .
H24A H 0.2502 0.9242 0.0555 0.055 Uiso 1 1 calc R U . . .
H24B H 0.1609 0.9585 -0.0076 0.055 Uiso 1 1 calc R U . . .
H24C H 0.2711 0.8857 -0.0193 0.055 Uiso 1 1 calc R U . . .
C25 C 0.0485(2) 0.80329(18) -0.03801(13) 0.0294(7) Uani 1 1 d . . . . .
H25A H 0.1057 0.7810 -0.0727 0.044 Uiso 1 1 calc R U . . .
H25B H 0.0024 0.8578 -0.0576 0.044 Uiso 1 1 calc R U . . .
H25C H -0.0027 0.7613 -0.0262 0.044 Uiso 1 1 calc R U . . .
C26 C 0.0168(2) 0.87494(18) 0.10581(14) 0.0340(7) Uani 1 1 d . . . . .
H26A H -0.0358 0.8353 0.1216 0.051 Uiso 1 1 calc R U . . .
H26B H -0.0279 0.9276 0.0821 0.051 Uiso 1 1 calc R U . . .
H26C H 0.0573 0.8896 0.1464 0.051 Uiso 1 1 calc R U . . .
C27 C 0.1644(3) 0.56306(19) 0.01639(15) 0.0400(8) Uani 1 1 d . . . . .
H27A H 0.1343 0.6006 -0.0252 0.060 Uiso 1 1 calc R U . . .
H27B H 0.1233 0.5140 0.0224 0.060 Uiso 1 1 calc R U . . .
H27C H 0.2473 0.5421 0.0104 0.060 Uiso 1 1 calc R U . . .
C28 C -0.0190(2) 0.64956(19) 0.11141(15) 0.0369(7) Uani 1 1 d . . . . .
H28A H -0.0345 0.6793 0.1543 0.055 Uiso 1 1 calc R U . . .
H28B H -0.0496 0.5955 0.1166 0.055 Uiso 1 1 calc R U . . .
H28C H -0.0567 0.6864 0.0714 0.055 Uiso 1 1 calc R U . . .
C29 C 0.2035(2) 0.55288(18) 0.17386(15) 0.0364(7) Uani 1 1 d . . . . .
H29A H 0.2858 0.5315 0.1658 0.055 Uiso 1 1 calc R U . . .
H29B H 0.1621 0.5040 0.1808 0.055 Uiso 1 1 calc R U . . .
H29C H 0.1950 0.5850 0.2157 0.055 Uiso 1 1 calc R U . . .
C30 C 0.4929(2) 0.78958(16) 0.07480(12) 0.0185(6) Uani 1 1 d . . . . .
H30 H 0.4362 0.8448 0.0688 0.022 Uiso 1 1 calc R U . . .
C31 C 0.5663(3) 0.88382(18) 0.19851(15) 0.0373(8) Uani 1 1 d . . . . .
H31A H 0.6378 0.8965 0.1761 0.056 Uiso 1 1 calc R U . . .
H31B H 0.5760 0.8781 0.2497 0.056 Uiso 1 1 calc R U . . .
H31C H 0.5022 0.9309 0.1851 0.056 Uiso 1 1 calc R U . . .
C32 C 0.4126(2) 0.7534(2) 0.22723(13) 0.0385(8) Uani 1 1 d . . . . .
H32A H 0.3429 0.7968 0.2175 0.058 Uiso 1 1 calc R U . . .
H32B H 0.4352 0.7525 0.2765 0.058 Uiso 1 1 calc R U . . .
H32C H 0.3967 0.6965 0.2180 0.058 Uiso 1 1 calc R U . . .
C33 C 0.6607(2) 0.69436(19) 0.19047(15) 0.0400(8) Uani 1 1 d . . . . .
H33A H 0.6435 0.6390 0.1781 0.060 Uiso 1 1 calc R U . . .
H33B H 0.6776 0.6907 0.2408 0.060 Uiso 1 1 calc R U . . .
H33C H 0.7281 0.7079 0.1637 0.060 Uiso 1 1 calc R U . . .
C34 C 0.5433(2) 0.87454(19) -0.06987(14) 0.0372(7) Uani 1 1 d . . . . .
H34A H 0.4887 0.8446 -0.0921 0.056 Uiso 1 1 calc R U . . .
H34B H 0.6048 0.8844 -0.1032 0.056 Uiso 1 1 calc R U . . .
H34C H 0.5022 0.9300 -0.0560 0.056 Uiso 1 1 calc R U . . .
C35 C 0.7224(2) 0.86473(19) 0.04118(15) 0.0385(8) Uani 1 1 d . . . . .
H35A H 0.6864 0.9229 0.0518 0.058 Uiso 1 1 calc R U . . .
H35B H 0.7807 0.8686 0.0044 0.058 Uiso 1 1 calc R U . . .
H35C H 0.7596 0.8330 0.0836 0.058 Uiso 1 1 calc R U . . .
C36 C 0.6886(2) 0.70076(19) -0.01694(14) 0.0345(7) Uani 1 1 d . . . . .
H36A H 0.7223 0.6650 0.0247 0.052 Uiso 1 1 calc R U . . .
H36B H 0.7505 0.7113 -0.0498 0.052 Uiso 1 1 calc R U . . .
H36C H 0.6347 0.6708 -0.0398 0.052 Uiso 1 1 calc R U . . .
C40 C 0.6042(5) 0.6756(3) -0.2125(2) 0.0299(11) Uani 0.849(13) 1 d D U P B 1
H40A H 0.6722 0.6470 -0.1839 0.036 Uiso 0.849(13) 1 calc R U P B 1
H40B H 0.5672 0.7279 -0.1905 0.036 Uiso 0.849(13) 1 calc R U P B 1
C41 C 0.6391(6) 0.6978(4) -0.2868(3) 0.0406(14) Uani 0.849(13) 1 d D U P B 1
H41A H 0.7166 0.7147 -0.2887 0.049 Uiso 0.849(13) 1 calc R U P B 1
H41B H 0.5821 0.7450 -0.3102 0.049 Uiso 0.849(13) 1 calc R U P B 1
C40A C 0.564(3) 0.694(2) -0.2318(17) 0.037(3) Uani 0.151(13) 1 d . U P B 2
H40C H 0.5736 0.7197 -0.1871 0.045 Uiso 0.151(13) 1 calc R U P B 2
H40D H 0.5093 0.7360 -0.2621 0.045 Uiso 0.151(13) 1 calc R U P B 2
C41A C 0.683(3) 0.673(2) -0.2690(16) 0.035(3) Uani 0.151(13) 1 d . U P B 2
H41C H 0.7447 0.6419 -0.2369 0.042 Uiso 0.151(13) 1 calc R U P B 2
H41D H 0.7072 0.7245 -0.2937 0.042 Uiso 0.151(13) 1 calc R U P B 2
C42 C 0.6404(3) 0.61340(19) -0.32014(14) 0.0381(8) Uani 1 1 d . . . . .
H42A H 0.6249 0.6241 -0.3712 0.046 Uiso 0.849(13) 1 calc R U P B 1
H42B H 0.7159 0.5746 -0.3125 0.046 Uiso 0.849(13) 1 calc R U P B 1
H42C H 0.6113 0.6471 -0.3644 0.046 Uiso 0.151(13) 1 calc R U P B 2
H42D H 0.7046 0.5671 -0.3314 0.046 Uiso 0.151(13) 1 calc R U P B 2
C43 C 0.5443(2) 0.57535(19) -0.28282(13) 0.0346(7) Uani 1 1 d . . . . .
H43A H 0.4737 0.5860 -0.3124 0.042 Uiso 1 1 calc R U . . .
H43B H 0.5681 0.5124 -0.2722 0.042 Uiso 1 1 calc R U . . .
C44 C 0.2302(3) 0.65080(19) -0.24702(15) 0.0374(8) Uani 1 1 d . . . . .
H44A H 0.2234 0.6364 -0.2960 0.045 Uiso 1 1 calc R U . . .
H44B H 0.2768 0.6974 -0.2465 0.045 Uiso 1 1 calc R U . . .
C45 C 0.1124(3) 0.67744(19) -0.21549(15) 0.0420(8) Uani 1 1 d . . . . .
H45A H 0.0580 0.7121 -0.2505 0.050 Uiso 1 1 calc R U . . .
H45B H 0.1170 0.7109 -0.1745 0.050 Uiso 1 1 calc R U . . .
C46 C 0.0761(3) 0.5908(2) -0.19344(16) 0.0441(8) Uani 1 1 d . . . . .
H46A H 0.0317 0.5932 -0.1490 0.053 Uiso 1 1 calc R U . . .
H46B H 0.0281 0.5738 -0.2303 0.053 Uiso 1 1 calc R U . . .
C47 C 0.1904(2) 0.52814(19) -0.18384(16) 0.0381(8) Uani 1 1 d . . . . .
H47A H 0.1995 0.5035 -0.1344 0.046 Uiso 1 1 calc R U . . .
H47B H 0.1925 0.4804 -0.2143 0.046 Uiso 1 1 calc R U . . .
O1 O -0.10707(16) 0.93804(12) 0.70266(10) 0.0368(5) Uani 1 1 d . . . . .
O2 O 0.14192(17) 0.96779(11) 0.71958(9) 0.0316(5) Uani 1 1 d . U . . .
O3 O 0.52265(15) 0.61742(11) -0.21878(8) 0.0266(4) Uani 1 1 d D . . . .
O4 O 0.28185(15) 0.57608(11) -0.20281(9) 0.0289(4) Uani 1 1 d . . . . .
Li1 Li 0.0315(4) 0.9493(3) 0.6530(2) 0.0269(11) Uani 1 1 d . . . . .
Li2 Li 0.4186(4) 0.5787(3) -0.1502(2) 0.0248(10) Uani 1 1 d . . . . .
Si1 Si -0.37613(6) 1.13158(5) 0.53275(4) 0.01964(17) Uani 1 1 d . . . . .
Si2 Si -0.37485(6) 1.32929(5) 0.54239(4) 0.02117(17) Uani 1 1 d . . . . .
Si3 Si 0.01676(6) 1.29507(5) 0.63768(3) 0.01923(17) Uani 1 1 d . . . . .
Si4 Si 0.08594(6) 1.32744(4) 0.47890(3) 0.01719(16) Uani 1 1 d . . . . .
Si5 Si 0.12514(6) 0.82207(5) 0.04336(4) 0.02167(17) Uani 1 1 d . . . . .
Si6 Si 0.14162(6) 0.62556(5) 0.09600(4) 0.02421(18) Uani 1 1 d . . . . .
Si7 Si 0.53350(6) 0.78062(5) 0.16910(4) 0.02255(18) Uani 1 1 d . . . . .
Si8 Si 0.60850(6) 0.80666(5) 0.01001(4) 0.02467(18) Uani 1 1 d . . . . .
Cl1 Cl 0.00797(5) 1.07107(4) 0.57352(3) 0.02523(16) Uani 1 1 d . . . . .
Cl2 Cl -0.12330(5) 1.17785(4) 0.39656(3) 0.02227(15) Uani 1 1 d . . . . .
Cl3 Cl 0.37160(5) 0.69621(4) -0.07936(3) 0.02386(15) Uani 1 1 d . . . . .
Cl4 Cl 0.50377(6) 0.44582(4) -0.09009(3) 0.02861(16) Uani 1 1 d . . . . .
Sc1 Sc -0.11515(4) 1.19585(3) 0.52082(2) 0.01529(11) Uani 1 1 d . . . . .
Sc2 Sc 0.39238(4) 0.69267(3) 0.04615(2) 0.01583(11) Uani 1 1 d . . . . .


_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
C1 Si2 1.856(2) . ?
C1 Si1 1.865(2) . ?
C1 Sc1 2.211(2) . ?
C1 H1 1.0000 . ?
C2 Si1 1.877(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 Si1 1.880(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 Si1 1.871(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 Si2 1.881(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 Si2 1.884(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Si2 1.877(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si4 1.859(2) . ?
C8 Si3 1.872(2) . ?
C8 Sc1 2.196(2) . ?
C8 H8 1.0000 . ?
C9 Si4 1.879(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 Si4 1.878(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 Si4 1.877(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 Si3 1.875(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 Si3 1.865(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 Si3 1.884(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 O1 1.429(3) . ?
C15 C16A 1.476(6) . ?
C15 C16 1.511(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C16 C17 1.489(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.353(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C16A C17A 1.512(6) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C17A C18 1.565(7) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C18 O1 1.448(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C19 O2 1.444(3) . ?
C19 C20 1.505(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.533(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.502(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 O2 1.443(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 Si6 1.857(2) . ?
C23 Si5 1.857(2) . ?
C23 Sc2 2.203(2) . ?
C23 H23 1.0000 . ?
C24 Si5 1.877(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 Si5 1.877(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 Si5 1.871(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 Si6 1.877(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 Si6 1.879(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 Si6 1.871(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 Si7 1.857(2) . ?
C30 Si8 1.863(2) . ?
C30 Sc2 2.197(2) . ?
C30 H30 1.0000 . ?
C31 Si7 1.873(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 Si7 1.875(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 Si7 1.860(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 Si8 1.878(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 Si8 1.877(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 Si8 1.881(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C40 O3 1.450(4) . ?
C40 C41 1.503(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.525(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C40A O3 1.39(3) . ?
C40A C41A 1.55(4) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C41A C42 1.56(3) . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C42 C43 1.510(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 H42C 0.9900 . ?
C42 H42D 0.9900 . ?
C43 O3 1.442(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 O4 1.437(3) . ?
C44 C45 1.506(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.528(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.523(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 O4 1.443(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
O1 Li1 1.898(5) . ?
O2 Li1 1.903(5) . ?
O3 Li2 1.913(5) . ?
O4 Li2 1.911(4) . ?
Li1 Cl1 2.325(5) . ?
Li1 Cl2 2.376(4) 2_576 ?
Li2 Cl4 2.367(4) . ?
Li2 Cl3 2.378(4) . ?
Cl1 Sc1 2.3846(8) . ?
Cl2 Li1 2.376(4) 2_576 ?
Cl2 Sc1 2.4216(7) . ?
Cl3 Sc2 2.4092(7) . ?
Cl4 Sc2 2.3994(8) 2_665 ?
Sc2 Cl4 2.3993(8) 2_665 ?

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
Si2 C1 Si1 115.63(12) . . ?
Si2 C1 Sc1 114.75(11) . . ?
Si1 C1 Sc1 112.06(11) . . ?
Si2 C1 H1 104.3 . . ?
Si1 C1 H1 104.3 . . ?
Sc1 C1 H1 104.3 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si4 C8 Si3 115.37(12) . . ?
Si4 C8 Sc1 116.29(11) . . ?
Si3 C8 Sc1 111.83(11) . . ?
Si4 C8 H8 103.8 . . ?
Si3 C8 H8 103.8 . . ?
Sc1 C8 H8 103.8 . . ?
Si4 C9 H9A 109.5 . . ?
Si4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 C15 C16A 105.4(3) . . ?
O1 C15 C16 104.9(3) . . ?
O1 C15 H15A 110.8 . . ?
C16 C15 H15A 110.8 . . ?
O1 C15 H15B 110.8 . . ?
C16 C15 H15B 110.8 . . ?
H15A C15 H15B 108.8 . . ?
O1 C15 H15C 110.7 . . ?
C16A C15 H15C 110.7 . . ?
O1 C15 H15D 110.7 . . ?
C16A C15 H15D 110.7 . . ?
H15C C15 H15D 108.8 . . ?
C17 C16 C15 103.9(6) . . ?
C17 C16 H16A 111.0 . . ?
C15 C16 H16A 111.0 . . ?
C17 C16 H16B 111.0 . . ?
C15 C16 H16B 111.0 . . ?
H16A C16 H16B 109.0 . . ?
C18 C17 C16 105.2(7) . . ?
C18 C17 H17A 110.7 . . ?
C16 C17 H17A 110.7 . . ?
C18 C17 H17B 110.7 . . ?
C16 C17 H17B 110.7 . . ?
H17A C17 H17B 108.8 . . ?
C15 C16A C17A 105.0(4) . . ?
C15 C16A H16C 110.7 . . ?
C17A C16A H16C 110.7 . . ?
C15 C16A H16D 110.7 . . ?
C17A C16A H16D 110.7 . . ?
H16C C16A H16D 108.8 . . ?
C16A C17A C18 105.5(4) . . ?
C16A C17A H17C 110.6 . . ?
C18 C17A H17C 110.6 . . ?
C16A C17A H17D 110.6 . . ?
C18 C17A H17D 110.6 . . ?
H17C C17A H17D 108.8 . . ?
C17 C18 O1 111.0(4) . . ?
O1 C18 C17A 101.2(3) . . ?
C17 C18 H18A 109.4 . . ?
O1 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
O1 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
O1 C18 H18C 111.5 . . ?
C17A C18 H18C 111.5 . . ?
O1 C18 H18D 111.5 . . ?
C17A C18 H18D 111.5 . . ?
H18C C18 H18D 109.4 . . ?
O2 C19 C20 105.1(2) . . ?
O2 C19 H19A 110.7 . . ?
C20 C19 H19A 110.7 . . ?
O2 C19 H19B 110.7 . . ?
C20 C19 H19B 110.7 . . ?
H19A C19 H19B 108.8 . . ?
C19 C20 C21 101.6(3) . . ?
C19 C20 H20A 111.4 . . ?
C21 C20 H20A 111.4 . . ?
C19 C20 H20B 111.4 . . ?
C21 C20 H20B 111.4 . . ?
H20A C20 H20B 109.3 . . ?
C22 C21 C20 103.9(2) . . ?
C22 C21 H21A 111.0 . . ?
C20 C21 H21A 111.0 . . ?
C22 C21 H21B 111.0 . . ?
C20 C21 H21B 111.0 . . ?
H21A C21 H21B 109.0 . . ?
O2 C22 C21 106.3(3) . . ?
O2 C22 H22A 110.5 . . ?
C21 C22 H22A 110.5 . . ?
O2 C22 H22B 110.5 . . ?
C21 C22 H22B 110.5 . . ?
H22A C22 H22B 108.7 . . ?
Si6 C23 Si5 116.32(12) . . ?
Si6 C23 Sc2 113.10(12) . . ?
Si5 C23 Sc2 114.95(11) . . ?
Si6 C23 H23 103.4 . . ?
Si5 C23 H23 103.4 . . ?
Sc2 C23 H23 103.4 . . ?
Si5 C24 H24A 109.5 . . ?
Si5 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si5 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si5 C25 H25A 109.5 . . ?
Si5 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si5 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si5 C26 H26A 109.5 . . ?
Si5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si6 C27 H27A 109.5 . . ?
Si6 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si6 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si6 C28 H28A 109.5 . . ?
Si6 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si6 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si6 C29 H29A 109.5 . . ?
Si6 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si6 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si7 C30 Si8 116.71(12) . . ?
Si7 C30 Sc2 114.52(12) . . ?
Si8 C30 Sc2 112.82(11) . . ?
Si7 C30 H30 103.5 . . ?
Si8 C30 H30 103.5 . . ?
Sc2 C30 H30 103.5 . . ?
Si7 C31 H31A 109.5 . . ?
Si7 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si7 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si7 C32 H32A 109.5 . . ?
Si7 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si7 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si7 C33 H33A 109.5 . . ?
Si7 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si7 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si8 C34 H34A 109.5 . . ?
Si8 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si8 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si8 C35 H35A 109.5 . . ?
Si8 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si8 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si8 C36 H36A 109.5 . . ?
Si8 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si8 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O3 C40 C41 104.3(4) . . ?
O3 C40 H40A 110.9 . . ?
C41 C40 H40A 110.9 . . ?
O3 C40 H40B 110.9 . . ?
C41 C40 H40B 110.9 . . ?
H40A C40 H40B 108.9 . . ?
C40 C41 C42 102.4(4) . . ?
C40 C41 H41A 111.3 . . ?
C42 C41 H41A 111.3 . . ?
C40 C41 H41B 111.3 . . ?
C42 C41 H41B 111.3 . . ?
H41A C41 H41B 109.2 . . ?
O3 C40A C41A 107(2) . . ?
O3 C40A H40C 110.3 . . ?
C41A C40A H40C 110.3 . . ?
O3 C40A H40D 110.3 . . ?
C41A C40A H40D 110.3 . . ?
H40C C40A H40D 108.6 . . ?
C40A C41A C42 95(2) . . ?
C40A C41A H41C 112.8 . . ?
C42 C41A H41C 112.8 . . ?
C40A C41A H41D 112.8 . . ?
C42 C41A H41D 112.8 . . ?
H41C C41A H41D 110.2 . . ?
C43 C42 C41 103.8(3) . . ?
C43 C42 C41A 106.5(10) . . ?
C43 C42 H42A 111.0 . . ?
C41 C42 H42A 111.0 . . ?
C43 C42 H42B 111.0 . . ?
C41 C42 H42B 111.0 . . ?
H42A C42 H42B 109.0 . . ?
C43 C42 H42C 110.4 . . ?
C41A C42 H42C 110.4 . . ?
C43 C42 H42D 110.4 . . ?
C41A C42 H42D 110.4 . . ?
H42C C42 H42D 108.6 . . ?
O3 C43 C42 106.3(2) . . ?
O3 C43 H43A 110.5 . . ?
C42 C43 H43A 110.5 . . ?
O3 C43 H43B 110.5 . . ?
C42 C43 H43B 110.5 . . ?
H43A C43 H43B 108.7 . . ?
O4 C44 C45 104.3(2) . . ?
O4 C44 H44A 110.9 . . ?
C45 C44 H44A 110.9 . . ?
O4 C44 H44B 110.9 . . ?
C45 C44 H44B 110.9 . . ?
H44A C44 H44B 108.9 . . ?
C44 C45 C46 102.5(2) . . ?
C44 C45 H45A 111.3 . . ?
C46 C45 H45A 111.3 . . ?
C44 C45 H45B 111.3 . . ?
C46 C45 H45B 111.3 . . ?
H45A C45 H45B 109.2 . . ?
C47 C46 C45 104.0(2) . . ?
C47 C46 H46A 110.9 . . ?
C45 C46 H46A 110.9 . . ?
C47 C46 H46B 110.9 . . ?
C45 C46 H46B 110.9 . . ?
H46A C46 H46B 109.0 . . ?
O4 C47 C46 107.2(2) . . ?
O4 C47 H47A 110.3 . . ?
C46 C47 H47A 110.3 . . ?
O4 C47 H47B 110.3 . . ?
C46 C47 H47B 110.3 . . ?
H47A C47 H47B 108.5 . . ?
C15 O1 C18 107.1(2) . . ?
C15 O1 Li1 131.5(2) . . ?
C18 O1 Li1 121.4(2) . . ?
C22 O2 C19 109.7(2) . . ?
C22 O2 Li1 121.5(2) . . ?
C19 O2 Li1 120.68(19) . . ?
C40A O3 C43 104.7(12) . . ?
C43 O3 C40 109.8(2) . . ?
C40A O3 Li2 132.9(11) . . ?
C43 O3 Li2 120.00(19) . . ?
C40 O3 Li2 129.3(2) . . ?
C44 O4 C47 106.6(2) . . ?
C44 O4 Li2 119.9(2) . . ?
C47 O4 Li2 127.4(2) . . ?
O1 Li1 O2 107.3(2) . . ?
O1 Li1 Cl1 112.1(2) . . ?
O2 Li1 Cl1 105.20(19) . . ?
O1 Li1 Cl2 114.6(2) . 2_576 ?
O2 Li1 Cl2 103.4(2) . 2_576 ?
Cl1 Li1 Cl2 113.25(17) . 2_576 ?
O4 Li2 O3 103.9(2) . . ?
O4 Li2 Cl4 115.5(2) . . ?
O3 Li2 Cl4 110.9(2) . . ?
O4 Li2 Cl3 106.1(2) . . ?
O3 Li2 Cl3 103.76(19) . . ?
Cl4 Li2 Cl3 115.51(17) . . ?
C1 Si1 C4 112.16(11) . . ?
C1 Si1 C2 112.81(11) . . ?
C4 Si1 C2 104.74(12) . . ?
C1 Si1 C3 111.74(11) . . ?
C4 Si1 C3 106.66(12) . . ?
C2 Si1 C3 108.29(12) . . ?
C1 Si2 C7 113.04(11) . . ?
C1 Si2 C5 115.33(12) . . ?
C7 Si2 C5 103.26(12) . . ?
C1 Si2 C6 109.75(11) . . ?
C7 Si2 C6 107.54(12) . . ?
C5 Si2 C6 107.43(13) . . ?
C13 Si3 C8 112.23(11) . . ?
C13 Si3 C12 107.45(12) . . ?
C8 Si3 C12 112.53(11) . . ?
C13 Si3 C14 106.43(12) . . ?
C8 Si3 C14 112.30(11) . . ?
C12 Si3 C14 105.45(11) . . ?
C8 Si4 C11 114.22(10) . . ?
C8 Si4 C10 110.72(11) . . ?
C11 Si4 C10 105.05(11) . . ?
C8 Si4 C9 111.18(12) . . ?
C11 Si4 C9 108.17(12) . . ?
C10 Si4 C9 107.10(12) . . ?
C23 Si5 C26 111.79(12) . . ?
C23 Si5 C24 113.67(11) . . ?
C26 Si5 C24 103.93(13) . . ?
C23 Si5 C25 112.55(11) . . ?
C26 Si5 C25 109.30(12) . . ?
C24 Si5 C25 105.02(13) . . ?
C23 Si6 C29 110.09(12) . . ?
C23 Si6 C27 110.76(12) . . ?
C29 Si6 C27 108.24(14) . . ?
C23 Si6 C28 114.90(12) . . ?
C29 Si6 C28 105.70(12) . . ?
C27 Si6 C28 106.83(13) . . ?
C30 Si7 C33 112.22(12) . . ?
C30 Si7 C31 112.88(12) . . ?
C33 Si7 C31 108.16(13) . . ?
C30 Si7 C32 111.59(11) . . ?
C33 Si7 C32 106.33(14) . . ?
C31 Si7 C32 105.21(13) . . ?
C30 Si8 C35 115.46(12) . . ?
C30 Si8 C34 109.98(12) . . ?
C35 Si8 C34 105.07(13) . . ?
C30 Si8 C36 110.94(12) . . ?
C35 Si8 C36 105.77(13) . . ?
C34 Si8 C36 109.30(13) . . ?
Li1 Cl1 Sc1 148.91(11) . . ?
Li1 Cl2 Sc1 122.68(11) 2_576 . ?
Li2 Cl3 Sc2 127.22(11) . . ?
Li2 Cl4 Sc2 170.78(11) . 2_665 ?
C8 Sc1 C1 111.82(9) . . ?
C8 Sc1 Cl1 103.43(7) . . ?
C1 Sc1 Cl1 115.81(7) . . ?
C8 Sc1 Cl2 112.76(6) . . ?
C1 Sc1 Cl2 106.30(6) . . ?
Cl1 Sc1 Cl2 106.80(3) . . ?
C30 Sc2 C23 110.68(9) . . ?
C30 Sc2 Cl4 107.18(7) . 2_665 ?
C23 Sc2 Cl4 114.10(7) . 2_665 ?
C30 Sc2 Cl3 111.32(7) . . ?
C23 Sc2 Cl3 104.37(6) . . ?
Cl4 Sc2 Cl3 109.25(3) 2_665 . ?

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
O1 C15 C16 C17 -23.3(8) . . . . ?
C16A C15 C16 C17 74.3(7) . . . . ?
C15 C16 C17 C18 28.4(10) . . . . ?
O1 C15 C16A C17A 24.7(6) . . . . ?
C16 C15 C16A C17A -71.8(6) . . . . ?
C15 C16A C17A C18 -1.7(7) . . . . ?
C16 C17 C18 O1 -23.3(9) . . . . ?
C16 C17 C18 C17A -98.7(12) . . . . ?
C16A C17A C18 C17 91.7(10) . . . . ?
C16A C17A C18 O1 -21.1(6) . . . . ?
O2 C19 C20 C21 -34.8(3) . . . . ?
C19 C20 C21 C22 34.4(3) . . . . ?
C20 C21 C22 O2 -21.8(3) . . . . ?
O3 C40 C41 C42 -35.7(8) . . . . ?
O3 C40A C41A C42 45(3) . . . . ?
C40 C41 C42 C43 33.6(7) . . . . ?
C40 C41 C42 C41A -66(2) . . . . ?
C40A C41A C42 C43 -29(3) . . . . ?
C40A C41A C42 C41 59(3) . . . . ?
C41 C42 C43 O3 -19.3(4) . . . . ?
C41A C42 C43 O3 6.4(14) . . . . ?
O4 C44 C45 C46 -38.2(3) . . . . ?
C44 C45 C46 C47 24.5(3) . . . . ?
C45 C46 C47 O4 -2.8(3) . . . . ?
C16A C15 O1 C18 -40.6(5) . . . . ?
C16 C15 O1 C18 10.2(5) . . . . ?
C16A C15 O1 Li1 138.0(5) . . . . ?
C16 C15 O1 Li1 -171.2(5) . . . . ?
C17 C18 O1 C15 8.3(7) . . . . ?
C17A C18 O1 C15 37.7(4) . . . . ?
C17 C18 O1 Li1 -170.5(6) . . . . ?
C17A C18 O1 Li1 -141.1(4) . . . . ?
C21 C22 O2 C19 -0.1(3) . . . . ?
C21 C22 O2 Li1 148.7(3) . . . . ?
C20 C19 O2 C22 22.5(3) . . . . ?
C20 C19 O2 Li1 -126.6(2) . . . . ?
C41A C40A O3 C43 -44(3) . . . . ?
C41A C40A O3 C40 61(3) . . . . ?
C41A C40A O3 Li2 154.3(16) . . . . ?
C42 C43 O3 C40A 22.4(17) . . . . ?
C42 C43 O3 C40 -3.3(4) . . . . ?
C42 C43 O3 Li2 -172.9(2) . . . . ?
C41 C40 O3 C40A -58(3) . . . . ?
C41 C40 O3 C43 24.9(7) . . . . ?
C41 C40 O3 Li2 -166.8(4) . . . . ?
C45 C44 O4 C47 37.7(3) . . . . ?
C45 C44 O4 Li2 -116.9(2) . . . . ?
C46 C47 O4 C44 -21.5(3) . . . . ?
C46 C47 O4 Li2 130.5(3) . . . . ?
C15 O1 Li1 O2 -117.5(3) . . . . ?
C18 O1 Li1 O2 60.9(3) . . . . ?
C15 O1 Li1 Cl1 127.5(3) . . . . ?
C18 O1 Li1 Cl1 -54.1(3) . . . . ?
C15 O1 Li1 Cl2 -3.4(4) . . . 2_576 ?
C18 O1 Li1 Cl2 175.1(2) . . . 2_576 ?
Si2 C1 Si1 C4 166.42(12) . . . . ?
Sc1 C1 Si1 C4 32.36(15) . . . . ?
Si2 C1 Si1 C2 -75.59(16) . . . . ?
Sc1 C1 Si1 C2 150.36(12) . . . . ?
Si2 C1 Si1 C3 46.70(16) . . . . ?
Sc1 C1 Si1 C3 -87.36(14) . . . . ?
Si1 C1 Si2 C7 151.70(12) . . . . ?
Sc1 C1 Si2 C7 -75.47(14) . . . . ?
Si1 C1 Si2 C5 33.21(18) . . . . ?
Sc1 C1 Si2 C5 166.03(12) . . . . ?
Si1 C1 Si2 C6 -88.25(15) . . . . ?
Sc1 C1 Si2 C6 44.57(15) . . . . ?
Si4 C8 Si3 C13 -45.54(17) . . . . ?
Sc1 C8 Si3 C13 90.35(14) . . . . ?
Si4 C8 Si3 C12 75.80(16) . . . . ?
Sc1 C8 Si3 C12 -148.31(12) . . . . ?
Si4 C8 Si3 C14 -165.39(13) . . . . ?
Sc1 C8 Si3 C14 -29.51(16) . . . . ?
Si3 C8 Si4 C11 -45.17(17) . . . . ?
Sc1 C8 Si4 C11 -179.07(12) . . . . ?
Si3 C8 Si4 C10 -163.50(13) . . . . ?
Sc1 C8 Si4 C10 62.61(15) . . . . ?
Si3 C8 Si4 C9 77.58(15) . . . . ?
Sc1 C8 Si4 C9 -56.31(15) . . . . ?
Si6 C23 Si5 C26 76.56(16) . . . . ?
Sc2 C23 Si5 C26 -147.97(12) . . . . ?
Si6 C23 Si5 C24 -166.16(14) . . . . ?
Sc2 C23 Si5 C24 -30.69(16) . . . . ?
Si6 C23 Si5 C25 -46.92(17) . . . . ?
Sc2 C23 Si5 C25 88.55(14) . . . . ?
Si5 C23 Si6 C29 -151.20(14) . . . . ?
Sc2 C23 Si6 C29 72.53(15) . . . . ?
Si5 C23 Si6 C27 89.13(16) . . . . ?
Sc2 C23 Si6 C27 -47.14(16) . . . . ?
Si5 C23 Si6 C28 -32.03(18) . . . . ?
Sc2 C23 Si6 C28 -168.30(12) . . . . ?
Si8 C30 Si7 C33 -55.45(18) . . . . ?
Sc2 C30 Si7 C33 79.52(15) . . . . ?
Si8 C30 Si7 C31 67.08(18) . . . . ?
Sc2 C30 Si7 C31 -157.95(13) . . . . ?
Si8 C30 Si7 C32 -174.67(15) . . . . ?
Sc2 C30 Si7 C32 -39.70(17) . . . . ?
Si7 C30 Si8 C35 -28.6(2) . . . . ?
Sc2 C30 Si8 C35 -164.35(13) . . . . ?
Si7 C30 Si8 C34 -147.30(14) . . . . ?
Sc2 C30 Si8 C34 76.99(15) . . . . ?
Si7 C30 Si8 C36 91.65(16) . . . . ?
Sc2 C30 Si8 C36 -44.05(16) . . . . ?

_refine_diff_density_max         0.505
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.071

_shelxl_version_number           2013-3


_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_4_mo_AM263_0m
_database_code_depnum_ccdc_archive 'CCDC 1990652'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2020-03-16 deposited with the CCDC.	2020-05-18 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         ?
_chemical_formula_sum            'C34 H84 Li O3 Sc Si6'
_chemical_formula_weight         761.45

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'
O O 0.0106 0.0060 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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                   23.659(4)
_cell_length_b                   12.098(2)
_cell_length_c                   34.338(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.579(4)
_cell_angle_gamma                90
_cell_volume                     9718(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    671
_cell_measurement_theta_min      1.721
_cell_measurement_theta_max      19.33

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.041
_exptl_crystal_F_000             3360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.039
_exptl_absorpt_coefficient_mu    0.326
_shelx_estimated_absorpt_T_min   0.915
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6326
_exptl_absorpt_correction_T_max  0.7420
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66074
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_av_R_equivalents  0.1211
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.199
_diffrn_reflns_theta_max         26.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10010
_reflns_number_gt                6218
_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.
 Only reflections up to 0.8A.
;

_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0485P)²+10.0820P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10010
_refine_ls_number_parameters     505
_refine_ls_number_restraints     253
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1380
_refine_ls_wR_factor_gt          0.1169
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.013
_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_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
C1 C 0.37499(12) 0.5075(2) 0.44785(8) 0.0281(7) Uani 1 1 d . . . . .
H1 H 0.4065 0.5613 0.4563 0.034 Uiso 1 1 calc R U . . .
C2 C 0.27829(14) 0.6737(3) 0.45891(10) 0.0445(9) Uani 1 1 d . . . . .
H2A H 0.2705 0.6705 0.4301 0.067 Uiso 1 1 calc R U . . .
H2B H 0.3008 0.7399 0.4671 0.067 Uiso 1 1 calc R U . . .
H2C H 0.2421 0.6766 0.4695 0.067 Uiso 1 1 calc R U . . .
C3 C 0.26580(14) 0.4330(3) 0.48093(10) 0.0465(9) Uani 1 1 d . . . . .
H3A H 0.2467 0.4156 0.4543 0.070 Uiso 1 1 calc R U . . .
H3B H 0.2374 0.4573 0.4971 0.070 Uiso 1 1 calc R U . . .
H3C H 0.2854 0.3670 0.4927 0.070 Uiso 1 1 calc R U . . .
C4 C 0.34878(15) 0.5843(3) 0.53042(9) 0.0470(9) Uani 1 1 d . . . . .
H4A H 0.3792 0.6393 0.5305 0.071 Uiso 1 1 calc R U . . .
H4B H 0.3643 0.5181 0.5446 0.071 Uiso 1 1 calc R U . . .
H4C H 0.3181 0.6151 0.5434 0.071 Uiso 1 1 calc R U . . .
C5 C 0.36756(16) 0.2563(3) 0.43296(11) 0.0534(10) Uani 1 1 d . . . . .
H5A H 0.3635 0.2700 0.4045 0.080 Uiso 1 1 calc R U . . .
H5B H 0.3296 0.2522 0.4411 0.080 Uiso 1 1 calc R U . . .
H5C H 0.3878 0.1864 0.4391 0.080 Uiso 1 1 calc R U . . .
C6 C 0.41754(17) 0.3305(3) 0.51327(10) 0.0553(10) Uani 1 1 d . . . . .
H6A H 0.3798 0.3262 0.5217 0.083 Uiso 1 1 calc R U . . .
H6B H 0.4409 0.3855 0.5293 0.083 Uiso 1 1 calc R U . . .
H6C H 0.4362 0.2581 0.5166 0.083 Uiso 1 1 calc R U . . .
C7 C 0.48435(15) 0.3667(3) 0.44888(11) 0.0550(10) Uani 1 1 d . . . . .
H7A H 0.4843 0.3808 0.4208 0.082 Uiso 1 1 calc R U . . .
H7B H 0.5006 0.2935 0.4557 0.082 Uiso 1 1 calc R U . . .
H7C H 0.5074 0.4232 0.4644 0.082 Uiso 1 1 calc R U . . .
C8 C 0.40248(14) 0.4586(3) 0.34630(10) 0.0379(8) Uani 1 1 d . . . . .
H8 H 0.4176(17) 0.413(3) 0.3687(12) 0.079(13) Uiso 1 1 d . . . . .
C9 C 0.50319(14) 0.6140(3) 0.37662(10) 0.0444(9) Uani 1 1 d . . . . .
H9A H 0.5354 0.6546 0.3686 0.067 Uiso 1 1 calc R U . . .
H9B H 0.5173 0.5631 0.3981 0.067 Uiso 1 1 calc R U . . .
H9C H 0.4763 0.6663 0.3856 0.067 Uiso 1 1 calc R U . . .
C10 C 0.52315(16) 0.4403(4) 0.31891(12) 0.0663(12) Uani 1 1 d . . . . .
H10A H 0.5078 0.3989 0.2951 0.099 Uiso 1 1 calc R U . . .
H10B H 0.5358 0.3884 0.3404 0.099 Uiso 1 1 calc R U . . .
H10C H 0.5557 0.4852 0.3136 0.099 Uiso 1 1 calc R U . . .
C11 C 0.44886(17) 0.6339(4) 0.29182(10) 0.0614(11) Uani 1 1 d . . . . .
H11A H 0.4844 0.6664 0.2856 0.092 Uiso 1 1 calc R U . . .
H11B H 0.4242 0.6925 0.2995 0.092 Uiso 1 1 calc R U . . .
H11C H 0.4291 0.5953 0.2686 0.092 Uiso 1 1 calc R U . . .
C12 C 0.42220(18) 0.2192(3) 0.32110(13) 0.0687(12) Uani 1 1 d . . . . .
H12A H 0.4044 0.1579 0.3051 0.103 Uiso 1 1 calc R U . . .
H12B H 0.4266 0.1991 0.3490 0.103 Uiso 1 1 calc R U . . .
H12C H 0.4598 0.2349 0.3137 0.103 Uiso 1 1 calc R U . . .
C13 C 0.37200(17) 0.3845(4) 0.25925(10) 0.0625(11) Uani 1 1 d . . . . .
H13A H 0.4106 0.3985 0.2533 0.094 Uiso 1 1 calc R U . . .
H13B H 0.3488 0.4514 0.2540 0.094 Uiso 1 1 calc R U . . .
H13C H 0.3545 0.3241 0.2426 0.094 Uiso 1 1 calc R U . . .
C14 C 0.30174(16) 0.2938(3) 0.31573(11) 0.0612(11) Uani 1 1 d . . . . .
H14A H 0.2739 0.3512 0.3061 0.092 Uiso 1 1 calc R U . . .
H14B H 0.2987 0.2765 0.3432 0.092 Uiso 1 1 calc R U . . .
H14C H 0.2940 0.2271 0.2996 0.092 Uiso 1 1 calc R U . . .
C15 C 0.35069(13) 0.7321(3) 0.36764(9) 0.0353(7) Uani 1 1 d . . . . .
H15 H 0.3822 0.7272 0.3513 0.042 Uiso 1 1 calc R U . . .
C16 C 0.42399(14) 0.8025(3) 0.44797(10) 0.0437(8) Uani 1 1 d . . . . .
H16A H 0.4545 0.7526 0.4425 0.066 Uiso 1 1 calc R U . . .
H16B H 0.3994 0.7642 0.4642 0.066 Uiso 1 1 calc R U . . .
H16C H 0.4409 0.8679 0.4620 0.066 Uiso 1 1 calc R U . . .
C17 C 0.43140(16) 0.9332(3) 0.37602(13) 0.0670(12) Uani 1 1 d . . . . .
H17A H 0.4633 0.8871 0.3704 0.101 Uiso 1 1 calc R U . . .
H17B H 0.4461 0.9936 0.3937 0.101 Uiso 1 1 calc R U . . .
H17C H 0.4113 0.9638 0.3514 0.101 Uiso 1 1 calc R U . . .
C18 C 0.32438(16) 0.9423(3) 0.41425(13) 0.0605(11) Uani 1 1 d . . . . .
H18A H 0.3068 0.9830 0.3909 0.091 Uiso 1 1 calc R U . . .
H18B H 0.3421 0.9946 0.4342 0.091 Uiso 1 1 calc R U . . .
H18C H 0.2950 0.8995 0.4249 0.091 Uiso 1 1 calc R U . . .
C19 C 0.30361(17) 0.9023(3) 0.30120(13) 0.0683(13) Uani 1 1 d . . . . .
H19A H 0.3388 0.8966 0.2895 0.102 Uiso 1 1 calc R U . . .
H19B H 0.3068 0.9641 0.3199 0.102 Uiso 1 1 calc R U . . .
H19C H 0.2712 0.9150 0.2804 0.102 Uiso 1 1 calc R U . . .
C20 C 0.22185(14) 0.7837(3) 0.34681(11) 0.0495(9) Uani 1 1 d . . . . .
H20A H 0.1926 0.8098 0.3255 0.074 Uiso 1 1 calc R U . . .
H20B H 0.2258 0.8368 0.3686 0.074 Uiso 1 1 calc R U . . .
H20C H 0.2105 0.7116 0.3562 0.074 Uiso 1 1 calc R U . . .
C21 C 0.28342(16) 0.6626(3) 0.28765(10) 0.0530(10) Uani 1 1 d . . . . .
H21A H 0.2487 0.6782 0.2691 0.080 Uiso 1 1 calc R U . . .
H21B H 0.2804 0.5891 0.2992 0.080 Uiso 1 1 calc R U . . .
H21C H 0.3167 0.6647 0.2737 0.080 Uiso 1 1 calc R U . . .
C22 C 0.25574(14) 0.4897(3) 0.37328(11) 0.0352(8) Uani 1 1 d . . . . .
H22A H 0.2328(15) 0.534(3) 0.3875(11) 0.061(11) Uiso 1 1 d . . . . .
H22B H 0.2414(15) 0.493(3) 0.3487(11) 0.055(11) Uiso 1 1 d . . . . .
H22C H 0.2526(14) 0.414(3) 0.3813(10) 0.052(10) Uiso 1 1 d . . . . .
C29 C 0.07417(19) 0.4929(3) 0.45897(13) 0.0669(10) Uani 1 1 d . U . . .
H29A H 0.1007 0.5029 0.4839 0.080 Uiso 0.250(10) 1 calc R U P A 1
H29B H 0.0365 0.4681 0.4649 0.080 Uiso 0.250(10) 1 calc R U P A 1
H29C H 0.0322 0.5000 0.4520 0.080 Uiso 0.750(10) 1 calc R U P A 2
H29D H 0.0833 0.4685 0.4867 0.080 Uiso 0.750(10) 1 calc R U P A 2
C30 C 0.09792(17) 0.4141(3) 0.43179(11) 0.0541(9) Uani 1 1 d . U . . .
H30A H 0.1296 0.3705 0.4465 0.065 Uiso 1 1 calc R U . . .
H30B H 0.0678 0.3624 0.4198 0.065 Uiso 1 1 calc R U . . .
C31 C 0.15230(15) 0.1982(3) 0.32472(10) 0.0497(9) Uani 1 1 d . . . . .
H31A H 0.1706 0.2384 0.3048 0.060 Uiso 1 1 calc R U . . .
H31B H 0.1116 0.1857 0.3140 0.060 Uiso 1 1 calc R U . . .
C32 C 0.18216(18) 0.0901(3) 0.33500(12) 0.0584(10) Uani 1 1 d . . . . .
H32A H 0.1647 0.0297 0.3178 0.070 Uiso 1 1 calc R U . . .
H32B H 0.2233 0.0951 0.3328 0.070 Uiso 1 1 calc R U . . .
C33 C 0.17342(17) 0.0728(3) 0.37651(12) 0.0570(10) Uani 1 1 d . . . . .
H33A H 0.2029 0.0230 0.3905 0.068 Uiso 1 1 calc R U . . .
H33B H 0.1351 0.0415 0.3779 0.068 Uiso 1 1 calc R U . . .
C34 C 0.17887(19) 0.1872(3) 0.39346(11) 0.0597(11) Uani 1 1 d . . . . .
H34A H 0.1560 0.1946 0.4152 0.072 Uiso 1 1 calc R U . . .
H34B H 0.2193 0.2042 0.4037 0.072 Uiso 1 1 calc R U . . .
O2 O 0.11835(11) 0.47895(19) 0.40182(8) 0.0580(7) Uani 1 1 d . . . . .
O3 O 0.15731(9) 0.26065(18) 0.36103(7) 0.0439(6) Uani 1 1 d . . . . .
Li1 Li 0.1617(2) 0.4196(5) 0.36329(18) 0.0461(14) Uani 1 1 d . . . . .
Si1 Si 0.37595(4) 0.34500(8) 0.31234(3) 0.0432(3) Uani 1 1 d . . . . .
Si2 Si 0.29203(4) 0.76984(8) 0.32792(3) 0.0446(3) Uani 1 1 d . . . . .
Si3 Si 0.46592(4) 0.53322(9) 0.33346(3) 0.0430(3) Uani 1 1 d . . . . .
Si4 Si 0.40914(4) 0.37198(7) 0.46001(3) 0.0349(2) Uani 1 1 d . . . . .
Si5 Si 0.31953(4) 0.54676(8) 0.47831(2) 0.0353(2) Uani 1 1 d . . . . .
Si6 Si 0.38035(4) 0.84619(8) 0.40042(3) 0.0432(2) Uani 1 1 d . . . . .
Sc1 Sc 0.34696(2) 0.55081(5) 0.38374(2) 0.02698(15) Uani 1 1 d . . . . .
C27 C 0.1218(15) 0.600(3) 0.4185(9) 0.062(3) Uani 0.250(10) 1 d . U P A 1
H27A H 0.1549 0.6101 0.4395 0.075 Uiso 0.250(10) 1 calc R U P A 1
H27B H 0.1230 0.6556 0.3976 0.075 Uiso 0.250(10) 1 calc R U P A 1
C28 C 0.0689(10) 0.6010(14) 0.4335(7) 0.066(2) Uani 0.250(10) 1 d . U P A 1
H28A H 0.0359 0.5974 0.4120 0.080 Uiso 0.250(10) 1 calc R U P A 1
H28B H 0.0652 0.6674 0.4498 0.080 Uiso 0.250(10) 1 calc R U P A 1
C27A C 0.1093(5) 0.5929(9) 0.4084(3) 0.064(2) Uani 0.750(10) 1 d . U P A 2
H27C H 0.0743 0.6198 0.3916 0.077 Uiso 0.750(10) 1 calc R U P A 2
H27D H 0.1423 0.6376 0.4029 0.077 Uiso 0.750(10) 1 calc R U P A 2
C28A C 0.1030(3) 0.5976(5) 0.4526(2) 0.0650(16) Uani 0.750(10) 1 d . U P A 2
H28C H 0.1407 0.6022 0.4694 0.078 Uiso 0.750(10) 1 calc R U P A 2
H28D H 0.0795 0.6618 0.4583 0.078 Uiso 0.750(10) 1 calc R U P A 2
O1_1 O 0.11963(13) 0.4565(3) 0.31128(11) 0.0464(9) Uani 0.835(5) 1 d D U P B 1
C1_1 C 0.06117(18) 0.4214(4) 0.30408(19) 0.0628(14) Uani 0.835(5) 1 d D U P B 1
H1A_1 H 0.0523 0.3713 0.3251 0.075 Uiso 0.835(5) 1 calc R U P B 1
H1AB_1 H 0.0524 0.3833 0.2784 0.075 Uiso 0.835(5) 1 calc R U P B 1
C2_1 C 0.0282(2) 0.5295(4) 0.30410(19) 0.0676(14) Uani 0.835(5) 1 d D U P B 1
H2A_1 H 0.0183 0.5450 0.3306 0.081 Uiso 0.835(5) 1 calc R U P B 1
H2AB_1 H -0.0074 0.5265 0.2849 0.081 Uiso 0.835(5) 1 calc R U P B 1
C3_1 C 0.06913(18) 0.6188(4) 0.29215(15) 0.0590(13) Uani 0.835(5) 1 d D U P B 1
H3A_1 H 0.0528 0.6546 0.2670 0.071 Uiso 0.835(5) 1 calc R U P B 1
H3AB_1 H 0.0771 0.6761 0.3128 0.071 Uiso 0.835(5) 1 calc R U P B 1
C4_1 C 0.12213(18) 0.5557(4) 0.28772(13) 0.0449(10) Uani 0.835(5) 1 d D U P B 1
H4A_1 H 0.1228 0.5366 0.2598 0.054 Uiso 0.835(5) 1 calc R U P B 1
H4AB_1 H 0.1567 0.5996 0.2975 0.054 Uiso 0.835(5) 1 calc R U P B 1
O1_2 O 0.1148(10) 0.491(3) 0.3241(6) 0.106(6) Uani 0.165(5) 1 d D U P B 2
C1_2 C 0.0551(11) 0.473(4) 0.3254(7) 0.110(6) Uani 0.165(5) 1 d D U P B 2
H1A_2 H 0.0375 0.5414 0.3342 0.132 Uiso 0.165(5) 1 calc R U P B 2
H1AB_2 H 0.0498 0.4129 0.3440 0.132 Uiso 0.165(5) 1 calc R U P B 2
C2_2 C 0.0276(10) 0.443(4) 0.2834(8) 0.119(7) Uani 0.165(5) 1 d D U P B 2
H2A_2 H 0.0188 0.3626 0.2815 0.143 Uiso 0.165(5) 1 calc R U P B 2
H2AB_2 H -0.0082 0.4847 0.2756 0.143 Uiso 0.165(5) 1 calc R U P B 2
C3_2 C 0.0721(11) 0.473(3) 0.2574(6) 0.120(7) Uani 0.165(5) 1 d D U P B 2
H3A_2 H 0.0746 0.4149 0.2375 0.144 Uiso 0.165(5) 1 calc R U P B 2
H3AB_2 H 0.0619 0.5438 0.2436 0.144 Uiso 0.165(5) 1 calc R U P B 2
C4_2 C 0.1285(10) 0.484(4) 0.2847(8) 0.110(6) Uani 0.165(5) 1 d D U P B 2
H4A_2 H 0.1530 0.4190 0.2820 0.132 Uiso 0.165(5) 1 calc R U P B 2
H4AB_2 H 0.1490 0.5513 0.2782 0.132 Uiso 0.165(5) 1 calc R U P B 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
C1 Si4 1.848(3) . ?
C1 Si5 1.858(3) . ?
C1 Sc1 2.264(3) . ?
C1 H1 1.0000 . ?
C2 Si5 1.887(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 Si5 1.885(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 Si5 1.876(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 Si4 1.875(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 Si4 1.878(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Si4 1.876(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si1 1.851(3) . ?
C8 Si3 1.860(3) . ?
C8 Sc1 2.264(3) . ?
C8 H8 0.97(4) . ?
C9 Si3 1.881(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 Si3 1.884(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 Si3 1.875(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 Si1 1.872(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 Si1 1.873(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 Si1 1.882(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 Si6 1.852(3) . ?
C15 Si2 1.852(3) . ?
C15 Sc1 2.267(3) . ?
C15 H15 1.0000 . ?
C16 Si6 1.873(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 Si6 1.890(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 Si6 1.876(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 Si2 1.887(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 Si2 1.878(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 Si2 1.885(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 Sc1 2.259(3) . ?
C22 Li1 2.358(7) . ?
C22 H22A 0.95(4) . ?
C22 H22B 0.86(4) . ?
C22 H22C 0.96(4) . ?
C29 C28A 1.470(7) . ?
C29 C30 1.501(5) . ?
C29 C28 1.57(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 H29C 0.9900 . ?
C29 H29D 0.9900 . ?
C30 O2 1.434(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 O3 1.447(4) . ?
C31 C32 1.504(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.486(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.498(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O3 1.456(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
O2 C27A 1.418(11) . ?
O2 C27 1.57(3) . ?
O2 Li1 1.929(6) . ?
O3 Li1 1.926(6) . ?
Li1 O1_2 1.83(3) . ?
Li1 O1_1 1.962(7) . ?
Li1 C1_2 2.74(3) . ?
Li1 H22A 2.24(4) . ?
Li1 H22B 2.21(4) . ?
Li1 H22C 2.15(3) . ?
C27 C28 1.42(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C27A C28A 1.551(13) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
O1_1 C1_1 1.432(5) . ?
O1_1 C4_1 1.454(5) . ?
C1_1 C2_1 1.522(6) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1AB_1 0.9900 . ?
C2_1 C3_1 1.546(6) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2AB_1 0.9900 . ?
C3_1 C4_1 1.495(6) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3AB_1 0.9900 . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4AB_1 0.9900 . ?
O1_2 C1_2 1.437(15) . ?
O1_2 C4_2 1.441(15) . ?
C1_2 C2_2 1.537(15) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1AB_2 0.9900 . ?
C2_2 C3_2 1.525(15) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2AB_2 0.9900 . ?
C3_2 C4_2 1.516(15) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3AB_2 0.9900 . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4AB_2 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
Si4 C1 Si5 114.93(15) . . ?
Si4 C1 Sc1 118.69(14) . . ?
Si5 C1 Sc1 111.06(14) . . ?
Si4 C1 H1 103.3 . . ?
Si5 C1 H1 103.3 . . ?
Sc1 C1 H1 103.3 . . ?
Si5 C2 H2A 109.5 . . ?
Si5 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si5 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si5 C3 H3A 109.5 . . ?
Si5 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si5 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si5 C4 H4A 109.5 . . ?
Si5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si4 C5 H5A 109.5 . . ?
Si4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si4 C6 H6A 109.5 . . ?
Si4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si4 C7 H7A 109.5 . . ?
Si4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 Si3 114.89(16) . . ?
Si1 C8 Sc1 123.54(16) . . ?
Si3 C8 Sc1 116.93(16) . . ?
Si1 C8 H8 97(2) . . ?
Si3 C8 H8 104(2) . . ?
Sc1 C8 H8 91(2) . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si6 C15 Si2 115.99(17) . . ?
Si6 C15 Sc1 126.72(15) . . ?
Si2 C15 Sc1 111.47(14) . . ?
Si6 C15 H15 98.0 . . ?
Si2 C15 H15 98.0 . . ?
Sc1 C15 H15 98.0 . . ?
Si6 C16 H16A 109.5 . . ?
Si6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si6 C17 H17A 109.5 . . ?
Si6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si6 C18 H18A 109.5 . . ?
Si6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Sc1 C22 Li1 177.9(2) . . ?
Sc1 C22 H22A 110(2) . . ?
Li1 C22 H22A 71(2) . . ?
Sc1 C22 H22B 112(2) . . ?
Li1 C22 H22B 69(2) . . ?
H22A C22 H22B 108(3) . . ?
Sc1 C22 H22C 112(2) . . ?
Li1 C22 H22C 66(2) . . ?
H22A C22 H22C 108(3) . . ?
H22B C22 H22C 106(3) . . ?
C28A C29 C30 103.3(4) . . ?
C30 C29 C28 100.9(7) . . ?
C30 C29 H29A 111.6 . . ?
C28 C29 H29A 111.6 . . ?
C30 C29 H29B 111.6 . . ?
C28 C29 H29B 111.6 . . ?
H29A C29 H29B 109.4 . . ?
C28A C29 H29C 111.1 . . ?
C30 C29 H29C 111.1 . . ?
C28A C29 H29D 111.1 . . ?
C30 C29 H29D 111.1 . . ?
H29C C29 H29D 109.1 . . ?
O2 C30 C29 107.2(3) . . ?
O2 C30 H30A 110.3 . . ?
C29 C30 H30A 110.3 . . ?
O2 C30 H30B 110.3 . . ?
C29 C30 H30B 110.3 . . ?
H30A C30 H30B 108.5 . . ?
O3 C31 C32 106.1(3) . . ?
O3 C31 H31A 110.5 . . ?
C32 C31 H31A 110.5 . . ?
O3 C31 H31B 110.5 . . ?
C32 C31 H31B 110.5 . . ?
H31A C31 H31B 108.7 . . ?
C33 C32 C31 102.7(3) . . ?
C33 C32 H32A 111.2 . . ?
C31 C32 H32A 111.2 . . ?
C33 C32 H32B 111.2 . . ?
C31 C32 H32B 111.2 . . ?
H32A C32 H32B 109.1 . . ?
C32 C33 C34 103.1(3) . . ?
C32 C33 H33A 111.1 . . ?
C34 C33 H33A 111.1 . . ?
C32 C33 H33B 111.1 . . ?
C34 C33 H33B 111.1 . . ?
H33A C33 H33B 109.1 . . ?
O3 C34 C33 105.5(3) . . ?
O3 C34 H34A 110.6 . . ?
C33 C34 H34A 110.6 . . ?
O3 C34 H34B 110.6 . . ?
C33 C34 H34B 110.6 . . ?
H34A C34 H34B 108.8 . . ?
C27A O2 C30 110.1(5) . . ?
C30 O2 C27 104.6(12) . . ?
C27A O2 Li1 125.3(5) . . ?
C30 O2 Li1 124.0(3) . . ?
C27 O2 Li1 126.4(13) . . ?
C31 O3 C34 108.3(3) . . ?
C31 O3 Li1 123.5(3) . . ?
C34 O3 Li1 124.6(3) . . ?
O1_2 Li1 O3 114.7(10) . . ?
O1_2 Li1 O2 90.2(9) . . ?
O3 Li1 O2 111.6(3) . . ?
O3 Li1 O1_1 100.0(3) . . ?
O2 Li1 O1_1 106.9(3) . . ?
O1_2 Li1 C22 113.2(9) . . ?
O3 Li1 C22 114.1(3) . . ?
O2 Li1 C22 110.7(3) . . ?
O1_1 Li1 C22 113.0(3) . . ?
O1_2 Li1 C1_2 28.7(9) . . ?
O3 Li1 C1_2 100.2(10) . . ?
O2 Li1 C1_2 72.0(6) . . ?
C22 Li1 C1_2 140.0(10) . . ?
O1_2 Li1 H22A 108.8(13) . . ?
O3 Li1 H22A 131.7(10) . . ?
O2 Li1 H22A 87.8(10) . . ?
O1_1 Li1 H22A 116.6(9) . . ?
C22 Li1 H22A 23.6(10) . . ?
C1_2 Li1 H22A 128.1(14) . . ?
O1_2 Li1 H22B 95.1(13) . . ?
O3 Li1 H22B 115.7(10) . . ?
O2 Li1 H22B 124.5(10) . . ?
O1_1 Li1 H22B 92.1(10) . . ?
C22 Li1 H22B 21.4(10) . . ?
C1_2 Li1 H22B 123.7(13) . . ?
H22A Li1 H22B 38.5(12) . . ?
O1_2 Li1 H22C 134.2(13) . . ?
O3 Li1 H22C 91.6(11) . . ?
O2 Li1 H22C 115.1(9) . . ?
O1_1 Li1 H22C 128.2(10) . . ?
C22 Li1 H22C 24.0(10) . . ?
C1_2 Li1 H22C 162.8(13) . . ?
H22A Li1 H22C 41.2(13) . . ?
H22B Li1 H22C 39.1(12) . . ?
C8 Si1 C12 111.55(18) . . ?
C8 Si1 C13 112.75(17) . . ?
C12 Si1 C13 107.85(19) . . ?
C8 Si1 C14 115.94(15) . . ?
C12 Si1 C14 104.5(2) . . ?
C13 Si1 C14 103.44(18) . . ?
C15 Si2 C20 111.81(15) . . ?
C15 Si2 C21 110.95(16) . . ?
C20 Si2 C21 108.07(17) . . ?
C15 Si2 C19 114.85(16) . . ?
C20 Si2 C19 106.99(17) . . ?
C21 Si2 C19 103.63(19) . . ?
C8 Si3 C11 113.97(17) . . ?
C8 Si3 C9 111.42(15) . . ?
C11 Si3 C9 106.60(17) . . ?
C8 Si3 C10 114.25(18) . . ?
C11 Si3 C10 105.46(19) . . ?
C9 Si3 C10 104.35(16) . . ?
C1 Si4 C5 111.75(15) . . ?
C1 Si4 C7 112.33(15) . . ?
C5 Si4 C7 108.51(18) . . ?
C1 Si4 C6 115.88(15) . . ?
C5 Si4 C6 104.73(17) . . ?
C7 Si4 C6 102.93(17) . . ?
C1 Si5 C4 114.08(15) . . ?
C1 Si5 C3 112.23(15) . . ?
C4 Si5 C3 106.66(16) . . ?
C1 Si5 C2 112.40(14) . . ?
C4 Si5 C2 103.74(16) . . ?
C3 Si5 C2 107.10(16) . . ?
C15 Si6 C16 115.43(14) . . ?
C15 Si6 C18 113.46(16) . . ?
C16 Si6 C18 105.81(18) . . ?
C15 Si6 C17 110.78(18) . . ?
C16 Si6 C17 103.76(17) . . ?
C18 Si6 C17 106.80(19) . . ?
C22 Sc1 C1 102.31(12) . . ?
C22 Sc1 C8 111.73(13) . . ?
C1 Sc1 C8 109.12(12) . . ?
C22 Sc1 C15 110.41(13) . . ?
C1 Sc1 C15 116.41(11) . . ?
C8 Sc1 C15 106.92(12) . . ?
C28 C27 O2 98(2) . . ?
C28 C27 H27A 112.2 . . ?
O2 C27 H27A 112.2 . . ?
C28 C27 H27B 112.2 . . ?
O2 C27 H27B 112.2 . . ?
H27A C27 H27B 109.8 . . ?
C27 C28 C29 101.1(19) . . ?
C27 C28 H28A 111.6 . . ?
C29 C28 H28A 111.6 . . ?
C27 C28 H28B 111.6 . . ?
C29 C28 H28B 111.6 . . ?
H28A C28 H28B 109.4 . . ?
O2 C27A C28A 103.3(7) . . ?
O2 C27A H27C 111.1 . . ?
C28A C27A H27C 111.1 . . ?
O2 C27A H27D 111.1 . . ?
C28A C27A H27D 111.1 . . ?
H27C C27A H27D 109.1 . . ?
C29 C28A C27A 103.2(6) . . ?
C29 C28A H28C 111.1 . . ?
C27A C28A H28C 111.1 . . ?
C29 C28A H28D 111.1 . . ?
C27A C28A H28D 111.1 . . ?
H28C C28A H28D 109.1 . . ?
C1_1 O1_1 C4_1 105.5(3) . . ?
C1_1 O1_1 Li1 115.8(3) . . ?
C4_1 O1_1 Li1 129.6(3) . . ?
O1_1 C1_1 C2_1 103.1(4) . . ?
O1_1 C1_1 H1A_1 111.1 . . ?
C2_1 C1_1 H1A_1 111.1 . . ?
O1_1 C1_1 H1AB_1 111.1 . . ?
C2_1 C1_1 H1AB_1 111.1 . . ?
H1A_1 C1_1 H1AB_1 109.1 . . ?
C1_1 C2_1 C3_1 105.0(4) . . ?
C1_1 C2_1 H2A_1 110.7 . . ?
C3_1 C2_1 H2A_1 110.7 . . ?
C1_1 C2_1 H2AB_1 110.7 . . ?
C3_1 C2_1 H2AB_1 110.7 . . ?
H2A_1 C2_1 H2AB_1 108.8 . . ?
C4_1 C3_1 C2_1 103.8(3) . . ?
C4_1 C3_1 H3A_1 111.0 . . ?
C2_1 C3_1 H3A_1 111.0 . . ?
C4_1 C3_1 H3AB_1 111.0 . . ?
C2_1 C3_1 H3AB_1 111.0 . . ?
H3A_1 C3_1 H3AB_1 109.0 . . ?
O1_1 C4_1 C3_1 105.1(3) . . ?
O1_1 C4_1 H4A_1 110.7 . . ?
C3_1 C4_1 H4A_1 110.7 . . ?
O1_1 C4_1 H4AB_1 110.7 . . ?
C3_1 C4_1 H4AB_1 110.7 . . ?
H4A_1 C4_1 H4AB_1 108.8 . . ?
C1_2 O1_2 C4_2 112.4(16) . . ?
C1_2 O1_2 Li1 114(2) . . ?
C4_2 O1_2 Li1 118(3) . . ?
O1_2 C1_2 C2_2 106.6(14) . . ?
O1_2 C1_2 Li1 37.7(15) . . ?
C2_2 C1_2 Li1 128(2) . . ?
O1_2 C1_2 H1A_2 110.4 . . ?
C2_2 C1_2 H1A_2 110.4 . . ?
Li1 C1_2 H1A_2 116.9 . . ?
O1_2 C1_2 H1AB_2 110.4 . . ?
C2_2 C1_2 H1AB_2 110.4 . . ?
Li1 C1_2 H1AB_2 73.5 . . ?
H1A_2 C1_2 H1AB_2 108.6 . . ?
C3_2 C2_2 C1_2 105.0(13) . . ?
C3_2 C2_2 H2A_2 110.7 . . ?
C1_2 C2_2 H2A_2 110.7 . . ?
C3_2 C2_2 H2AB_2 110.7 . . ?
C1_2 C2_2 H2AB_2 110.7 . . ?
H2A_2 C2_2 H2AB_2 108.8 . . ?
C4_2 C3_2 C2_2 106.2(14) . . ?
C4_2 C3_2 H3A_2 110.5 . . ?
C2_2 C3_2 H3A_2 110.5 . . ?
C4_2 C3_2 H3AB_2 110.5 . . ?
C2_2 C3_2 H3AB_2 110.5 . . ?
H3A_2 C3_2 H3AB_2 108.7 . . ?
O1_2 C4_2 C3_2 106.6(14) . . ?
O1_2 C4_2 H4A_2 110.4 . . ?
C3_2 C4_2 H4A_2 110.4 . . ?
O1_2 C4_2 H4AB_2 110.4 . . ?
C3_2 C4_2 H4AB_2 110.4 . . ?
H4A_2 C4_2 H4AB_2 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C28A C29 C30 O2 -22.4(5) . . . . ?
C28 C29 C30 O2 15.2(10) . . . . ?
O3 C31 C32 C33 30.4(4) . . . . ?
C31 C32 C33 C34 -37.7(4) . . . . ?
C32 C33 C34 O3 31.9(4) . . . . ?
C29 C30 O2 C27A 0.3(6) . . . . ?
C29 C30 O2 C27 15.5(13) . . . . ?
C29 C30 O2 Li1 171.8(3) . . . . ?
C32 C31 O3 C34 -10.7(4) . . . . ?
C32 C31 O3 Li1 148.9(3) . . . . ?
C33 C34 O3 C31 -13.1(4) . . . . ?
C33 C34 O3 Li1 -172.4(3) . . . . ?
Si3 C8 Si1 C12 76.6(2) . . . . ?
Sc1 C8 Si1 C12 -128.3(2) . . . . ?
Si3 C8 Si1 C13 -44.9(3) . . . . ?
Sc1 C8 Si1 C13 110.1(2) . . . . ?
Si3 C8 Si1 C14 -163.9(2) . . . . ?
Sc1 C8 Si1 C14 -8.9(3) . . . . ?
Si6 C15 Si2 C20 -78.6(2) . . . . ?
Sc1 C15 Si2 C20 76.42(19) . . . . ?
Si6 C15 Si2 C21 160.65(17) . . . . ?
Sc1 C15 Si2 C21 -44.3(2) . . . . ?
Si6 C15 Si2 C19 43.5(3) . . . . ?
Sc1 C15 Si2 C19 -161.41(18) . . . . ?
Si1 C8 Si3 C11 77.2(2) . . . . ?
Sc1 C8 Si3 C11 -79.5(2) . . . . ?
Si1 C8 Si3 C9 -162.09(19) . . . . ?
Sc1 C8 Si3 C9 41.1(2) . . . . ?
Si1 C8 Si3 C10 -44.1(3) . . . . ?
Sc1 C8 Si3 C10 159.10(18) . . . . ?
Si5 C1 Si4 C5 86.7(2) . . . . ?
Sc1 C1 Si4 C5 -48.2(2) . . . . ?
Si5 C1 Si4 C7 -151.09(18) . . . . ?
Sc1 C1 Si4 C7 74.0(2) . . . . ?
Si5 C1 Si4 C6 -33.2(2) . . . . ?
Sc1 C1 Si4 C6 -168.08(17) . . . . ?
Si4 C1 Si5 C4 71.7(2) . . . . ?
Sc1 C1 Si5 C4 -150.02(16) . . . . ?
Si4 C1 Si5 C3 -49.7(2) . . . . ?
Sc1 C1 Si5 C3 88.52(17) . . . . ?
Si4 C1 Si5 C2 -170.52(16) . . . . ?
Sc1 C1 Si5 C2 -32.3(2) . . . . ?
Si2 C15 Si6 C16 163.53(17) . . . . ?
Sc1 C15 Si6 C16 12.9(3) . . . . ?
Si2 C15 Si6 C18 41.2(2) . . . . ?
Sc1 C15 Si6 C18 -109.5(2) . . . . ?
Si2 C15 Si6 C17 -78.9(2) . . . . ?
Sc1 C15 Si6 C17 130.4(2) . . . . ?
C30 O2 C27 C28 -43(2) . . . . ?
Li1 O2 C27 C28 161.2(13) . . . . ?
O2 C27 C28 C29 51(2) . . . . ?
C30 C29 C28 C27 -43.5(19) . . . . ?
C30 O2 C27A C28A 20.7(8) . . . . ?
Li1 O2 C27A C28A -150.7(5) . . . . ?
C30 C29 C28A C27A 33.9(7) . . . . ?
O2 C27A C28A C29 -34.3(9) . . . . ?
C4_1 O1_1 C1_1 C2_1 -41.2(6) . . . . ?
Li1 O1_1 C1_1 C2_1 109.1(5) . . . . ?
O1_1 C1_1 C2_1 C3_1 25.9(6) . . . . ?
C1_1 C2_1 C3_1 C4_1 -1.9(6) . . . . ?
C1_1 O1_1 C4_1 C3_1 40.8(5) . . . . ?
Li1 O1_1 C4_1 C3_1 -103.7(4) . . . . ?
C2_1 C3_1 C4_1 O1_1 -22.6(5) . . . . ?
O3 Li1 O1_2 C1_2 64(2) . . . . ?
O2 Li1 O1_2 C1_2 -50(2) . . . . ?
C22 Li1 O1_2 C1_2 -162(2) . . . . ?
O3 Li1 O1_2 C4_2 -70(3) . . . . ?
O2 Li1 O1_2 C4_2 176(3) . . . . ?
C22 Li1 O1_2 C4_2 63(3) . . . . ?
C1_2 Li1 O1_2 C4_2 -135(4) . . . . ?
C4_2 O1_2 C1_2 C2_2 5(6) . . . . ?
Li1 O1_2 C1_2 C2_2 -132(3) . . . . ?
C4_2 O1_2 C1_2 Li1 137(5) . . . . ?
O1_2 C1_2 C2_2 C3_2 -14(5) . . . . ?
Li1 C1_2 C2_2 C3_2 -50(5) . . . . ?
C1_2 C2_2 C3_2 C4_2 18(5) . . . . ?
C1_2 O1_2 C4_2 C3_2 6(5) . . . . ?
Li1 O1_2 C4_2 C3_2 141(3) . . . . ?
C2_2 C3_2 C4_2 O1_2 -15(5) . . . . ?

_refine_diff_density_max         0.395
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.061


_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_3_mo_db082_Neu
_database_code_depnum_ccdc_archive 'CCDC 1567518'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2020-03-16 deposited with the CCDC.	2020-05-18 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         ?
_chemical_formula_sum            'C48 H120 Li2 O4 Sc2 Si8'
_chemical_formula_weight         1089.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   13.3428(3)
_cell_length_b                   17.6787(4)
_cell_length_c                   18.8050(4)
_cell_angle_alpha                90
_cell_angle_beta                 125.5710(10)
_cell_angle_gamma                90
_cell_volume                     3608.05(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9870
_cell_measurement_theta_min      2.1906
_cell_measurement_theta_max      25.8666

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.003
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.097
_exptl_absorpt_coefficient_mu    0.353
_shelx_estimated_absorpt_T_min   0.907
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_process_details   Sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            82757
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.760
_diffrn_reflns_theta_max         27.106
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7942
_reflns_number_gt                6003
_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       'Apex 2'
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0682P)²+3.1959P] 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         7942
_refine_ls_number_parameters     317
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1406
_refine_ls_wR_factor_gt          0.1261
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.027
_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
Li1 Li 0.4873(4) 0.0181(3) 0.1597(3) 0.0373(10) Uani 1 1 d . . . . .
O1 O 0.5800(2) -0.04118(12) 0.26499(13) 0.0501(5) Uani 1 1 d . . . . .
O2 O 0.38796(19) 0.08294(12) 0.17613(14) 0.0495(5) Uani 1 1 d . U . . .
Sc1 Sc 0.26219(4) -0.12011(2) -0.09442(3) 0.02129(12) Uani 1 1 d . . . . .
Si1 Si 0.04151(7) 0.02199(4) -0.18098(5) 0.03246(17) Uani 1 1 d . . . . .
Si2 Si 0.00551(6) -0.11291(4) -0.30343(4) 0.02903(17) Uani 1 1 d . . . . .
Si3 Si 0.41219(6) -0.29035(4) -0.03255(5) 0.03053(17) Uani 1 1 d . . . . .
Si4 Si 0.21659(6) -0.26102(4) 0.00815(4) 0.02923(17) Uani 1 1 d . . . . .
C1 C 0.0689(2) -0.07826(12) -0.19232(15) 0.0243(5) Uani 1 1 d . . . . .
H1 H 0.0197 -0.1062 -0.1761 0.029 Uiso 1 1 calc R U . . .
C2 C 0.0538(3) 0.03672(18) -0.0770(2) 0.0508(8) Uani 1 1 d . . . . .
H2A H -0.0030 0.0024 -0.0760 0.076 Uiso 1 1 calc R U . . .
H2B H 0.0325 0.0892 -0.0743 0.076 Uiso 1 1 calc R U . . .
H2C H 0.1384 0.0263 -0.0267 0.076 Uiso 1 1 calc R U . . .
C3 C 0.1565(3) 0.08596(15) -0.1773(2) 0.0491(8) Uani 1 1 d . . . . .
H3A H 0.2397 0.0723 -0.1273 0.074 Uiso 1 1 calc R U . . .
H3B H 0.1392 0.1385 -0.1713 0.074 Uiso 1 1 calc R U . . .
H3C H 0.1506 0.0805 -0.2315 0.074 Uiso 1 1 calc R U . . .
C4 C -0.1142(3) 0.06004(17) -0.2703(2) 0.0482(7) Uani 1 1 d . . . . .
H4A H -0.1219 0.1123 -0.2567 0.072 Uiso 1 1 calc R U . . .
H4B H -0.1785 0.0288 -0.2749 0.072 Uiso 1 1 calc R U . . .
H4C H -0.1234 0.0588 -0.3259 0.072 Uiso 1 1 calc R U . . .
C5 C 0.0412(3) -0.04612(16) -0.36342(18) 0.0394(6) Uani 1 1 d . . . . .
H5A H 0.1303 -0.0372 -0.3286 0.059 Uiso 1 1 calc R U . . .
H5B H -0.0016 0.0019 -0.3731 0.059 Uiso 1 1 calc R U . . .
H5C H 0.0137 -0.0682 -0.4199 0.059 Uiso 1 1 calc R U . . .
C6 C -0.1650(3) -0.1292(2) -0.3701(2) 0.0523(8) Uani 1 1 d . . . . .
H6A H -0.2073 -0.0807 -0.3809 0.078 Uiso 1 1 calc R U . . .
H6B H -0.1843 -0.1629 -0.3383 0.078 Uiso 1 1 calc R U . . .
H6C H -0.1925 -0.1524 -0.4260 0.078 Uiso 1 1 calc R U . . .
C7 C 0.0699(3) -0.20724(15) -0.30469(19) 0.0448(7) Uani 1 1 d . . . . .
H7A H 0.0341 -0.2220 -0.3652 0.067 Uiso 1 1 calc R U . . .
H7B H 0.0494 -0.2454 -0.2772 0.067 Uiso 1 1 calc R U . . .
H7C H 0.1596 -0.2035 -0.2723 0.067 Uiso 1 1 calc R U . . .
C8 C 0.2694(2) -0.24348(13) -0.06180(15) 0.0239(5) Uani 1 1 d . . . . .
H8 H 0.2039 -0.2671 -0.1190 0.029 Uiso 1 1 calc R U . . .
C9 C 0.4160(3) -0.29817(16) -0.1305(2) 0.0432(7) Uani 1 1 d . . . . .
H9A H 0.4058 -0.2478 -0.1557 0.065 Uiso 1 1 calc R U . . .
H9B H 0.3489 -0.3312 -0.1741 0.065 Uiso 1 1 calc R U . . .
H9C H 0.4951 -0.3195 -0.1127 0.065 Uiso 1 1 calc R U . . .
C10 C 0.4369(3) -0.39000(15) 0.0103(2) 0.0470(7) Uani 1 1 d . . . . .
H10A H 0.3687 -0.4221 -0.0338 0.071 Uiso 1 1 calc R U . . .
H10B H 0.4402 -0.3901 0.0638 0.071 Uiso 1 1 calc R U . . .
H10C H 0.5146 -0.4096 0.0233 0.071 Uiso 1 1 calc R U . . .
C11 C 0.5508(2) -0.23500(17) 0.0533(2) 0.0459(7) Uani 1 1 d . . . . .
H11A H 0.6257 -0.2615 0.0692 0.069 Uiso 1 1 calc R U . . .
H11B H 0.5507 -0.2298 0.1051 0.069 Uiso 1 1 calc R U . . .
H11C H 0.5486 -0.1847 0.0305 0.069 Uiso 1 1 calc R U . . .
C12 C 0.1355(3) -0.35434(16) -0.0164(2) 0.0449(7) Uani 1 1 d . . . . .
H12A H 0.1913 -0.3952 -0.0077 0.067 Uiso 1 1 calc R U . . .
H12B H 0.0624 -0.3547 -0.0772 0.067 Uiso 1 1 calc R U . . .
H12C H 0.1106 -0.3618 0.0229 0.067 Uiso 1 1 calc R U . . .
C13 C 0.0998(3) -0.18975(17) -0.0084(2) 0.0466(7) Uani 1 1 d . . . . .
H13A H 0.0752 -0.2018 0.0303 0.070 Uiso 1 1 calc R U . . .
H13B H 0.0273 -0.1913 -0.0694 0.070 Uiso 1 1 calc R U . . .
H13C H 0.1361 -0.1390 0.0052 0.070 Uiso 1 1 calc R U . . .
C14 C 0.3462(3) -0.2587(2) 0.12829(18) 0.0508(8) Uani 1 1 d . . . . .
H14A H 0.3130 -0.2671 0.1624 0.076 Uiso 1 1 calc R U . . .
H14B H 0.3870 -0.2093 0.1433 0.076 Uiso 1 1 calc R U . . .
H14C H 0.4059 -0.2985 0.1416 0.076 Uiso 1 1 calc R U . . .
C15 C 0.3738(2) -0.08779(14) -0.14472(16) 0.0288(5) Uani 1 1 d . . . . .
H15A H 0.3440 -0.1160 -0.1985 0.043 Uiso 1 1 calc R U . . .
H15B H 0.4607 -0.0999 -0.1005 0.043 Uiso 1 1 calc R U . . .
H15C H 0.3652 -0.0334 -0.1571 0.043 Uiso 1 1 calc R U . . .
C16 C 0.3645(2) -0.05507(14) 0.03256(16) 0.0329(6) Uani 1 1 d . . . . .
H16A H 0.3554 -0.0007 0.0202 0.049 Uiso 1 1 calc R U . . .
H16B H 0.4520 -0.0686 0.0673 0.049 Uiso 1 1 calc R U . . .
H16C H 0.3305 -0.0677 0.0653 0.049 Uiso 1 1 calc R U . . .
C17 C 0.6345(3) -0.11431(18) 0.2811(2) 0.0598(9) Uani 1 1 d . . . . .
H17A H 0.5790 -0.1529 0.2789 0.072 Uiso 0.336(14) 1 calc R U P A 1
H17B H 0.6473 -0.1266 0.2355 0.072 Uiso 0.336(14) 1 calc R U P A 1
H17C H 0.6754 -0.1204 0.2512 0.072 Uiso 0.664(14) 1 calc R U P A 2
H17D H 0.5721 -0.1547 0.2612 0.072 Uiso 0.664(14) 1 calc R U P A 2
C18 C 0.7437(17) -0.1150(10) 0.3606(10) 0.0694(18) Uani 0.336(14) 1 d . . P A 1
H18A H 0.8115 -0.1111 0.3536 0.083 Uiso 0.336(14) 1 calc R U P A 1
H18B H 0.7530 -0.1635 0.3903 0.083 Uiso 0.336(14) 1 calc R U P A 1
C19 C 0.7518(19) -0.0539(9) 0.4130(8) 0.0694(18) Uani 0.336(14) 1 d . . P A 1
H19A H 0.8295 -0.0254 0.4384 0.083 Uiso 0.336(14) 1 calc R U P A 1
H19B H 0.7478 -0.0724 0.4610 0.083 Uiso 0.336(14) 1 calc R U P A 1
C18A C 0.7321(9) -0.1161(5) 0.3842(5) 0.0694(18) Uani 0.664(14) 1 d . . P A 2
H18C H 0.7252 -0.1636 0.4089 0.083 Uiso 0.664(14) 1 calc R U P A 2
H18D H 0.8171 -0.1115 0.4006 0.083 Uiso 0.664(14) 1 calc R U P A 2
C19A C 0.6990(10) -0.0487(4) 0.4158(4) 0.0694(18) Uani 0.664(14) 1 d . . P A 2
H19C H 0.6477 -0.0643 0.4357 0.083 Uiso 0.664(14) 1 calc R U P A 2
H19D H 0.7742 -0.0235 0.4649 0.083 Uiso 0.664(14) 1 calc R U P A 2
C20 C 0.6365(4) -0.0030(3) 0.3473(2) 0.0828(13) Uani 1 1 d . . . . .
H20A H 0.5794 0.0000 0.3647 0.099 Uiso 0.336(14) 1 calc R U P A 1
H20B H 0.6623 0.0488 0.3445 0.099 Uiso 0.336(14) 1 calc R U P A 1
H20C H 0.6931 0.0363 0.3522 0.099 Uiso 0.664(14) 1 calc R U P A 2
H20D H 0.5716 0.0228 0.3485 0.099 Uiso 0.664(14) 1 calc R U P A 2
C21 C 0.3069(4) 0.0515(2) 0.1959(3) 0.0734(11) Uani 1 1 d . U . . .
H21A H 0.2678 0.0049 0.1613 0.088 Uiso 0.580(17) 1 calc R U P B 1
H21B H 0.3548 0.0381 0.2587 0.088 Uiso 0.580(17) 1 calc R U P B 1
H21C H 0.3496 0.0116 0.2410 0.088 Uiso 0.420(17) 1 calc R U P B 2
H21D H 0.2328 0.0294 0.1428 0.088 Uiso 0.420(17) 1 calc R U P B 2
C22 C 0.2181(11) 0.1036(5) 0.1763(10) 0.072(3) Uani 0.580(17) 1 d . U P B 1
H22A H 0.1918 0.0980 0.2156 0.086 Uiso 0.580(17) 1 calc R U P B 1
H22B H 0.1452 0.0980 0.1150 0.086 Uiso 0.580(17) 1 calc R U P B 1
C23 C 0.2805(18) 0.1790(9) 0.1902(11) 0.082(3) Uani 0.580(17) 1 d . U P B 1
H23A H 0.3352 0.1928 0.2528 0.098 Uiso 0.580(17) 1 calc R U P B 1
H23B H 0.2200 0.2201 0.1571 0.098 Uiso 0.580(17) 1 calc R U P B 1
C22A C 0.2721(11) 0.1167(6) 0.2291(9) 0.058(3) Uani 0.420(17) 1 d . U P B 2
H22C H 0.3375 0.1301 0.2906 0.069 Uiso 0.420(17) 1 calc R U P B 2
H22D H 0.1926 0.1089 0.2211 0.069 Uiso 0.420(17) 1 calc R U P B 2
C23A C 0.262(3) 0.1760(13) 0.1589(17) 0.082(3) Uani 0.420(17) 1 d . U P B 2
H23C H 0.1813 0.1709 0.1017 0.098 Uiso 0.420(17) 1 calc R U P B 2
H23D H 0.2705 0.2286 0.1799 0.098 Uiso 0.420(17) 1 calc R U P B 2
C24 C 0.3589(3) 0.1592(2) 0.1502(2) 0.0586(9) Uani 1 1 d . U . . .
H24A H 0.3081 0.1647 0.0858 0.070 Uiso 0.580(17) 1 calc R U P B 1
H24B H 0.4338 0.1908 0.1768 0.070 Uiso 0.580(17) 1 calc R U P B 1
H24C H 0.3310 0.1658 0.0890 0.070 Uiso 0.420(17) 1 calc R U P B 2
H24D H 0.4311 0.1922 0.1885 0.070 Uiso 0.420(17) 1 calc R U P B 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
Li1 O2 1.909(5) . ?
Li1 O1 1.924(5) . ?
Li1 C16 2.348(5) . ?
Li1 C15 2.375(5) 3_655 ?
O1 C17 1.427(4) . ?
O1 C20 1.437(4) . ?
O2 C24 1.409(4) . ?
O2 C21 1.444(4) . ?
Sc1 C1 2.250(2) . ?
Sc1 C8 2.253(2) . ?
Sc1 C15 2.253(2) . ?
Sc1 C16 2.257(2) . ?
Si1 C1 1.847(2) . ?
Si1 C3 1.875(3) . ?
Si1 C4 1.879(3) . ?
Si1 C2 1.882(3) . ?
Si2 C1 1.844(2) . ?
Si2 C6 1.874(3) . ?
Si2 C5 1.876(3) . ?
Si2 C7 1.882(3) . ?
Si3 C8 1.844(2) . ?
Si3 C11 1.874(3) . ?
Si3 C9 1.876(3) . ?
Si3 C10 1.885(3) . ?
Si4 C8 1.844(2) . ?
Si4 C12 1.877(3) . ?
Si4 C13 1.884(3) . ?
Si4 C14 1.884(3) . ?
C1 H1 1.0000 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 1.0000 . ?
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 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.350(16) . ?
C17 C18A 1.586(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 H17C 0.9900 . ?
C17 H17D 0.9900 . ?
C18 C19 1.424(18) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.579(17) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C18A C19A 1.508(9) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C19A C20 1.327(7) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C21 C22 1.371(8) . ?
C21 C22A 1.507(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 H21C 0.9900 . ?
C21 H21D 0.9900 . ?
C22 C23 1.51(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.643(14) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C22A C23A 1.63(3) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C23A C24 1.42(2) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 H24C 0.9900 . ?
C24 H24D 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
O2 Li1 O1 104.6(2) . . ?
O2 Li1 C16 110.9(2) . . ?
O1 Li1 C16 113.4(2) . . ?
O2 Li1 C15 111.8(2) . 3_655 ?
O1 Li1 C15 109.0(2) . 3_655 ?
C16 Li1 C15 107.20(19) . 3_655 ?
C17 O1 C20 108.3(3) . . ?
C17 O1 Li1 130.9(2) . . ?
C20 O1 Li1 118.2(3) . . ?
C24 O2 C21 111.1(3) . . ?
C24 O2 Li1 126.6(2) . . ?
C21 O2 Li1 120.4(3) . . ?
C1 Sc1 C8 112.85(8) . . ?
C1 Sc1 C15 107.20(9) . . ?
C8 Sc1 C15 115.20(9) . . ?
C1 Sc1 C16 113.46(9) . . ?
C8 Sc1 C16 107.55(9) . . ?
C15 Sc1 C16 100.03(9) . . ?
C1 Si1 C3 111.75(12) . . ?
C1 Si1 C4 115.50(13) . . ?
C3 Si1 C4 105.81(14) . . ?
C1 Si1 C2 110.44(13) . . ?
C3 Si1 C2 107.65(16) . . ?
C4 Si1 C2 105.19(14) . . ?
C1 Si2 C6 112.78(13) . . ?
C1 Si2 C5 111.26(12) . . ?
C6 Si2 C5 109.18(14) . . ?
C1 Si2 C7 113.37(12) . . ?
C6 Si2 C7 103.94(15) . . ?
C5 Si2 C7 105.82(14) . . ?
C8 Si3 C11 110.68(12) . . ?
C8 Si3 C9 110.68(12) . . ?
C11 Si3 C9 107.91(14) . . ?
C8 Si3 C10 116.17(12) . . ?
C11 Si3 C10 106.27(14) . . ?
C9 Si3 C10 104.66(14) . . ?
C8 Si4 C12 112.14(12) . . ?
C8 Si4 C13 113.09(12) . . ?
C12 Si4 C13 104.15(14) . . ?
C8 Si4 C14 112.74(13) . . ?
C12 Si4 C14 108.03(14) . . ?
C13 Si4 C14 106.12(15) . . ?
Si2 C1 Si1 117.29(12) . . ?
Si2 C1 Sc1 111.71(11) . . ?
Si1 C1 Sc1 115.51(11) . . ?
Si2 C1 H1 103.3 . . ?
Si1 C1 H1 103.3 . . ?
Sc1 C1 H1 103.3 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 C8 Si4 117.96(12) . . ?
Si3 C8 Sc1 112.93(11) . . ?
Si4 C8 Sc1 112.54(11) . . ?
Si3 C8 H8 103.8 . . ?
Si4 C8 H8 103.8 . . ?
Sc1 C8 H8 103.8 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si4 C13 H13A 109.5 . . ?
Si4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si4 C14 H14A 109.5 . . ?
Si4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Sc1 C15 H15A 109.5 . . ?
Sc1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Sc1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Sc1 C16 Li1 172.70(17) . . ?
Sc1 C16 H16A 109.5 . . ?
Li1 C16 H16A 67.5 . . ?
Sc1 C16 H16B 109.5 . . ?
Li1 C16 H16B 66.5 . . ?
H16A C16 H16B 109.5 . . ?
Sc1 C16 H16C 109.5 . . ?
Li1 C16 H16C 77.8 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 O1 109.3(8) . . ?
O1 C17 C18A 103.4(4) . . ?
C18 C17 H17A 109.8 . . ?
O1 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
O1 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
O1 C17 H17C 111.1 . . ?
C18A C17 H17C 111.1 . . ?
O1 C17 H17D 111.1 . . ?
C18A C17 H17D 111.1 . . ?
H17C C17 H17D 109.0 . . ?
C17 C18 C19 111.0(15) . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 C20 104.1(11) . . ?
C18 C19 H19A 110.9 . . ?
C20 C19 H19A 110.9 . . ?
C18 C19 H19B 110.9 . . ?
C20 C19 H19B 110.9 . . ?
H19A C19 H19B 109.0 . . ?
C19A C18A C17 104.3(6) . . ?
C19A C18A H18C 110.9 . . ?
C17 C18A H18C 110.9 . . ?
C19A C18A H18D 110.9 . . ?
C17 C18A H18D 110.9 . . ?
H18C C18A H18D 108.9 . . ?
C20 C19A C18A 105.1(5) . . ?
C20 C19A H19C 110.7 . . ?
C18A C19A H19C 110.7 . . ?
C20 C19A H19D 110.7 . . ?
C18A C19A H19D 110.7 . . ?
H19C C19A H19D 108.8 . . ?
C19A C20 O1 113.5(5) . . ?
O1 C20 C19 103.7(6) . . ?
O1 C20 H20A 111.0 . . ?
C19 C20 H20A 111.0 . . ?
O1 C20 H20B 111.0 . . ?
C19 C20 H20B 111.0 . . ?
H20A C20 H20B 109.0 . . ?
C19A C20 H20C 108.9 . . ?
O1 C20 H20C 108.9 . . ?
C19A C20 H20D 108.9 . . ?
O1 C20 H20D 108.9 . . ?
H20C C20 H20D 107.7 . . ?
C22 C21 O2 109.4(4) . . ?
O2 C21 C22A 105.7(4) . . ?
C22 C21 H21A 109.8 . . ?
O2 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
O2 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
O2 C21 H21C 110.6 . . ?
C22A C21 H21C 110.6 . . ?
O2 C21 H21D 110.6 . . ?
C22A C21 H21D 110.6 . . ?
H21C C21 H21D 108.7 . . ?
C21 C22 C23 104.1(9) . . ?
C21 C22 H22A 110.9 . . ?
C23 C22 H22A 110.9 . . ?
C21 C22 H22B 110.9 . . ?
C23 C22 H22B 110.9 . . ?
H22A C22 H22B 109.0 . . ?
C22 C23 C24 99.5(10) . . ?
C22 C23 H23A 111.9 . . ?
C24 C23 H23A 111.9 . . ?
C22 C23 H23B 111.9 . . ?
C24 C23 H23B 111.9 . . ?
H23A C23 H23B 109.6 . . ?
C21 C22A C23A 93.2(10) . . ?
C21 C22A H22C 113.1 . . ?
C23A C22A H22C 113.1 . . ?
C21 C22A H22D 113.1 . . ?
C23A C22A H22D 113.1 . . ?
H22C C22A H22D 110.5 . . ?
C24 C23A C22A 107.9(16) . . ?
C24 C23A H23C 110.1 . . ?
C22A C23A H23C 110.1 . . ?
C24 C23A H23D 110.1 . . ?
C22A C23A H23D 110.1 . . ?
H23C C23A H23D 108.4 . . ?
O2 C24 C23A 104.2(10) . . ?
O2 C24 C23 99.6(6) . . ?
O2 C24 H24A 111.9 . . ?
C23 C24 H24A 111.9 . . ?
O2 C24 H24B 111.9 . . ?
C23 C24 H24B 111.9 . . ?
H24A C24 H24B 109.6 . . ?
O2 C24 H24C 110.9 . . ?
C23A C24 H24C 110.9 . . ?
O2 C24 H24D 110.9 . . ?
C23A C24 H24D 110.9 . . ?
H24C C24 H24D 108.9 . . ?

_refine_diff_density_max         1.533
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.066


_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_7_mo_AM282_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1993137'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle.Moessmer'
;University of Tuebingen
Germany
;
_audit_update_record             
;
2020-03-27 deposited with the CCDC.	2020-05-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C79 H110 O6 Sc2'
_chemical_formula_weight         1245.58

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3059(9)
_cell_length_b                   13.2573(9)
_cell_length_c                   13.4567(10)
_cell_angle_alpha                117.844(2)
_cell_angle_beta                 103.659(2)
_cell_angle_gamma                101.026(2)
_cell_volume                     1766.3(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    299
_cell_measurement_theta_min      1.793
_cell_measurement_theta_max      29.03

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_F_000             674
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.194
_exptl_crystal_size_min          0.132
_exptl_absorpt_coefficient_mu    0.243
_shelx_estimated_absorpt_T_min   0.929
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6797
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            79187
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.049
_diffrn_reflns_theta_max         30.598
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10821
_reflns_number_gt                9130
_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.
;

_vrf_SHFSU01_7_mo_AM282_0m_a     
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.10
RESPONSE: This Alert causes in a toluene which is disorded about an  
          inversion center.  Hard restrains has been applied to the 
		  hydrogen atoms.
;

_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0503P)²+0.5644P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10821
_refine_ls_number_parameters     440
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1091
_refine_ls_wR_factor_gt          0.1021
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.126
_refine_ls_shift/su_mean         0.002

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
C1 C 0.18301(9) 0.69827(10) 0.37009(10) 0.0167(2) Uani 1 1 d . . . . .
C2 C 0.16515(11) 0.62790(11) 0.42127(11) 0.0219(2) Uani 1 1 d . . . . .
C3 C 0.05035(12) 0.54576(12) 0.37788(13) 0.0310(3) Uani 1 1 d . . . . .
H3 H 0.036340 0.497624 0.411335 0.037 Uiso 1 1 calc R U . . .
C4 C -0.04347(12) 0.53293(13) 0.28722(14) 0.0347(3) Uani 1 1 d . . . . .
H4 H -0.121032 0.477033 0.259510 0.042 Uiso 1 1 calc R U . . .
C5 C -0.02389(11) 0.60186(13) 0.23705(12) 0.0287(3) Uani 1 1 d . . . . .
H5 H -0.088484 0.592298 0.174480 0.034 Uiso 1 1 calc R U . . .
C6 C 0.08937(10) 0.68533(10) 0.27691(10) 0.0196(2) Uani 1 1 d . . . . .
C7 C 0.10614(10) 0.75831(11) 0.21852(11) 0.0217(2) Uani 1 1 d . . . . .
H7 H 0.191234 0.814563 0.260616 0.026 Uiso 1 1 calc R U . . .
C8 C 0.02773(13) 0.83685(14) 0.23258(13) 0.0323(3) Uani 1 1 d . . . . .
H8A H 0.045875 0.885733 0.198061 0.048 Uiso 1 1 calc R U . . .
H8B H 0.043625 0.890971 0.318779 0.048 Uiso 1 1 calc R U . . .
H8C H -0.056561 0.784176 0.189899 0.048 Uiso 1 1 calc R U . . .
C9 C 0.08495(13) 0.67526(15) 0.08441(12) 0.0330(3) Uani 1 1 d . . . . .
H9A H 0.002870 0.616887 0.040913 0.050 Uiso 1 1 calc R U . . .
H9B H 0.140945 0.631065 0.077175 0.050 Uiso 1 1 calc R U . . .
H9C H 0.097488 0.724726 0.049380 0.050 Uiso 1 1 calc R U . . .
C10 C 0.26837(12) 0.64459(12) 0.52160(12) 0.0244(2) Uani 1 1 d . . . . .
H10 H 0.341637 0.660505 0.503217 0.029 Uiso 1 1 calc R U . . .
C11 C 0.25471(16) 0.53279(16) 0.53070(18) 0.0432(4) Uani 1 1 d . . . . .
H11A H 0.236848 0.461016 0.450933 0.065 Uiso 1 1 calc R U . . .
H11B H 0.189331 0.520269 0.558304 0.065 Uiso 1 1 calc R U . . .
H11C H 0.329161 0.545215 0.588716 0.065 Uiso 1 1 calc R U . . .
C12 C 0.28925(14) 0.75666(15) 0.64382(12) 0.0347(3) Uani 1 1 d . . . . .
H12A H 0.305680 0.829200 0.638980 0.052 Uiso 1 1 calc R U . . .
H12B H 0.357577 0.766990 0.707149 0.052 Uiso 1 1 calc R U . . .
H12C H 0.217859 0.745418 0.663465 0.052 Uiso 1 1 calc R U . . .
C13 C 0.38238(9) 0.66889(10) 0.11321(9) 0.01600(19) Uani 1 1 d . . . . .
C14 C 0.35402(10) 0.55469(10) 0.10203(10) 0.0180(2) Uani 1 1 d . . . . .
C15 C 0.33472(11) 0.45120(10) -0.00836(11) 0.0225(2) Uani 1 1 d . . . . .
H15 H 0.317336 0.374255 -0.016237 0.027 Uiso 1 1 calc R U . . .
C16 C 0.34035(11) 0.45827(11) -0.10660(11) 0.0250(2) Uani 1 1 d . . . . .
H16 H 0.326773 0.386963 -0.181145 0.030 Uiso 1 1 calc R U . . .
C17 C 0.36596(11) 0.57036(11) -0.09485(10) 0.0225(2) Uani 1 1 d . . . . .
H17 H 0.368324 0.574741 -0.162830 0.027 Uiso 1 1 calc R U . . .
C18 C 0.38850(10) 0.67754(10) 0.01408(10) 0.0178(2) Uani 1 1 d . . . . .
C19 C 0.41542(10) 0.79725(10) 0.02034(10) 0.0197(2) Uani 1 1 d . . . . .
H19 H 0.448857 0.865003 0.107594 0.024 Uiso 1 1 calc R U . . .
C20 C 0.30092(12) 0.80703(12) -0.04365(12) 0.0266(2) Uani 1 1 d . . . . .
H20A H 0.264883 0.739310 -0.128684 0.040 Uiso 1 1 calc R U . . .
H20B H 0.320067 0.884431 -0.039587 0.040 Uiso 1 1 calc R U . . .
H20C H 0.244547 0.803612 -0.003646 0.040 Uiso 1 1 calc R U . . .
C21 C 0.50768(12) 0.81340(12) -0.03569(11) 0.0269(3) Uani 1 1 d . . . . .
H21A H 0.471975 0.755624 -0.123695 0.040 Uiso 1 1 calc R U . . .
H21B H 0.577490 0.798105 -0.001251 0.040 Uiso 1 1 calc R U . . .
H21C H 0.532348 0.896766 -0.017823 0.040 Uiso 1 1 calc R U . . .
C22 C 0.34549(11) 0.54532(10) 0.20808(11) 0.0213(2) Uani 1 1 d . . . . .
H22 H 0.312204 0.607943 0.252928 0.026 Uiso 1 1 calc R U . . .
C23 C 0.46818(13) 0.57662(16) 0.29593(12) 0.0389(4) Uani 1 1 d . . . . .
H23A H 0.500321 0.512360 0.258060 0.058 Uiso 1 1 calc R U . . .
H23B H 0.461569 0.583307 0.369767 0.058 Uiso 1 1 calc R U . . .
H23C H 0.521785 0.654377 0.316618 0.058 Uiso 1 1 calc R U . . .
C24 C 0.26209(13) 0.42242(13) 0.17149(14) 0.0337(3) Uani 1 1 d . . . . .
H24A H 0.185086 0.400458 0.110488 0.051 Uiso 1 1 calc R U . . .
H24B H 0.249951 0.427592 0.242898 0.051 Uiso 1 1 calc R U . . .
H24C H 0.297596 0.360183 0.137569 0.051 Uiso 1 1 calc R U . . .
C25 C 0.66932(9) 0.89737(9) 0.51399(9) 0.01427(18) Uani 1 1 d . . . . .
C26 C 0.68149(10) 0.83860(10) 0.57790(10) 0.0173(2) Uani 1 1 d . . . . .
C27 C 0.76602(11) 0.78191(11) 0.57264(11) 0.0226(2) Uani 1 1 d . . . . .
H27 H 0.777499 0.744519 0.617790 0.027 Uiso 1 1 calc R U . . .
C28 C 0.83384(11) 0.77871(11) 0.50307(12) 0.0243(2) Uani 1 1 d . . . . .
H28 H 0.889394 0.737420 0.498612 0.029 Uiso 1 1 calc R U . . .
C29 C 0.81982(10) 0.83615(11) 0.44036(11) 0.0214(2) Uani 1 1 d . . . . .
H29 H 0.865949 0.833162 0.392186 0.026 Uiso 1 1 calc R U . . .
C30 C 0.73970(9) 0.89859(10) 0.44570(10) 0.01585(19) Uani 1 1 d . . . . .
C31 C 0.73527(10) 0.96398(10) 0.37862(10) 0.0173(2) Uani 1 1 d . . . . .
H31 H 0.678122 1.008356 0.395177 0.021 Uiso 1 1 calc R U . . .
C32 C 0.85877(10) 1.05720(11) 0.42267(11) 0.0213(2) Uani 1 1 d . . . . .
H32A H 0.915939 1.015072 0.407381 0.032 Uiso 1 1 calc R U . . .
H32B H 0.885476 1.116871 0.509784 0.032 Uiso 1 1 calc R U . . .
H32C H 0.853691 1.099114 0.378936 0.032 Uiso 1 1 calc R U . . .
C33 C 0.69276(11) 0.87500(12) 0.24138(10) 0.0236(2) Uani 1 1 d . . . . .
H33A H 0.614683 0.813967 0.212342 0.035 Uiso 1 1 calc R U . . .
H33B H 0.750481 0.834301 0.223316 0.035 Uiso 1 1 calc R U . . .
H33C H 0.685924 0.919815 0.200731 0.035 Uiso 1 1 calc R U . . .
C34 C 0.60575(11) 0.83725(11) 0.65179(11) 0.0221(2) Uani 1 1 d . . . . .
H34 H 0.524867 0.832568 0.608806 0.026 Uiso 1 1 calc R U . . .
C35 C 0.58994(13) 0.72843(13) 0.66675(13) 0.0282(3) Uani 1 1 d . . . . .
H35A H 0.561672 0.652994 0.587045 0.042 Uiso 1 1 calc R U . . .
H35B H 0.531388 0.725649 0.704588 0.042 Uiso 1 1 calc R U . . .
H35C H 0.666644 0.736979 0.718213 0.042 Uiso 1 1 calc R U . . .
C36 C 0.66023(15) 0.95536(13) 0.77679(13) 0.0351(3) Uani 1 1 d . . . . .
H36A H 0.665977 1.024946 0.767378 0.053 Uiso 1 1 calc R U . . .
H36B H 0.740144 0.962425 0.820304 0.053 Uiso 1 1 calc R U . . .
H36C H 0.609498 0.954443 0.822819 0.053 Uiso 1 1 calc R U . . .
C100 C 0.07392(19) 0.92858(19) -0.13773(19) 0.0772(7) Uani 1 1 d D . . . .
H10E H 0.1313(3) 0.9735(2) -0.1532(3) 0.19(4) Uiso 0.5 1 d D . P A 1
H10D H 0.1048(3) 0.86711(19) -0.1385(3) 0.16(3) Uiso 0.5 1 d D . P B 1
H10C H 0.0065(2) 0.8835(3) -0.2131(3) 0.30(6) Uiso 0.5 1 d D . P C 1
H10F H 0.098(2) 0.8961(7) -0.2060(15) 0.356 Uiso 0.5 1 d D U P D 2
C101 C 0.0206(3) 0.9771(3) -0.0539(3) 0.0415(7) Uani 0.5 1 d . . P . .
C102 C -0.05722(17) 0.89931(18) -0.0340(2) 0.0532(5) Uani 1 1 d D . . . .
C103 C -0.0085(4) 0.8511(4) -0.1126(4) 0.0660(12) Uani 0.5 1 d D . P . .
H103 H -0.025140 0.765724 -0.154827 0.079 Uiso 0.5 1 calc R U P . .
C104 C 0.1100(4) 1.0583(4) -0.0412(4) 0.0598(11) Uani 0.5 1 d D . P . .
H104 H 0.176763 1.114764 -0.033888 0.072 Uiso 0.5 1 calc R U P . .
O1 O 0.40314(7) 0.77116(7) 0.22126(7) 0.01657(15) Uani 1 1 d . . . . .
O2 O 0.29362(7) 0.78093(7) 0.41347(7) 0.01615(15) Uani 1 1 d . . . . .
O3 O 0.58210(6) 0.95231(7) 0.51708(7) 0.01412(14) Uani 1 1 d . . . . .
Sc1 Sc 0.40994(2) 0.86599(2) 0.38270(2) 0.01296(6) Uani 1 1 d . . . . .
H10B H -0.1102(18) 0.8164(10) -0.090(2) 0.094(18) Uiso 0.5 1 d D . P E 1
H10A H -0.087(4) 0.8489(19) -0.006(2) 0.112 Uiso 0.5 1 d D U P 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
C1 O2 1.3605(13) . ?
C1 C6 1.4038(16) . ?
C1 C2 1.4094(16) . ?
C2 C3 1.3966(17) . ?
C2 C10 1.5128(18) . ?
C3 C4 1.384(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.3990(16) . ?
C5 H5 0.9500 . ?
C6 C7 1.5188(17) . ?
C7 C8 1.5288(18) . ?
C7 C9 1.5326(18) . ?
C7 H7 1.0000 . ?
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 C11 1.5246(18) . ?
C10 C12 1.5330(19) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 O1 1.3668(12) . ?
C13 C18 1.4091(15) . ?
C13 C14 1.4131(15) . ?
C14 C15 1.3965(16) . ?
C14 C22 1.5148(16) . ?
C15 C16 1.3848(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.3822(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.3986(15) . ?
C17 H17 0.9500 . ?
C18 C19 1.5154(16) . ?
C19 C20 1.5312(17) . ?
C19 C21 1.5380(16) . ?
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 C23 1.5193(19) . ?
C22 C24 1.5240(17) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 O3 1.4058(12) . ?
C25 C26 1.4067(15) . ?
C25 C30 1.4068(15) . ?
C26 C27 1.3913(16) . ?
C26 C34 1.5185(16) . ?
C27 C28 1.3857(17) . ?
C27 H27 0.9500 . ?
C28 C29 1.3796(17) . ?
C28 H28 0.9500 . ?
C29 C30 1.3973(15) . ?
C29 H29 0.9500 . ?
C30 C31 1.5151(15) . ?
C31 C33 1.5325(16) . ?
C31 C32 1.5363(15) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.5284(19) . ?
C34 C35 1.5304(17) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C100 C101 1.397(4) . ?
C100 C104 1.480(4) . ?
C100 C103 1.512(5) . ?
C100 H10E 0.9599(10) . ?
C100 H10D 0.9600(10) . ?
C100 H10C 0.9600(10) . ?
C100 H10F 0.9620(10) . ?
C101 C102 1.394(4) 2_575 ?
C101 C102 1.433(4) . ?
C101 C101 1.540(7) 2_575 ?
C102 C104 1.296(4) 2_575 ?
C102 C103 1.304(5) . ?
C102 H10B 0.9601(10) . ?
C102 H10A 0.9600(10) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
O1 Sc1 1.9052(8) . ?
O2 Sc1 1.8950(8) . ?
O3 Sc1 2.0971(8) . ?
O3 Sc1 2.1080(8) 2_676 ?
Sc1 Sc1 3.2724(4) 2_676 ?

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
O2 C1 C6 119.90(10) . . ?
O2 C1 C2 118.66(10) . . ?
C6 C1 C2 121.44(10) . . ?
C3 C2 C1 117.93(11) . . ?
C3 C2 C10 122.23(11) . . ?
C1 C2 C10 119.84(10) . . ?
C4 C3 C2 121.46(12) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 119.78(12) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 121.14(12) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 118.24(11) . . ?
C5 C6 C7 119.04(11) . . ?
C1 C6 C7 122.72(10) . . ?
C6 C7 C8 112.95(10) . . ?
C6 C7 C9 111.20(11) . . ?
C8 C7 C9 110.28(10) . . ?
C6 C7 H7 107.4 . . ?
C8 C7 H7 107.4 . . ?
C9 C7 H7 107.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C10 C11 113.78(12) . . ?
C2 C10 C12 110.76(10) . . ?
C11 C10 C12 110.32(12) . . ?
C2 C10 H10 107.2 . . ?
C11 C10 H10 107.2 . . ?
C12 C10 H10 107.2 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 C18 120.18(10) . . ?
O1 C13 C14 119.26(10) . . ?
C18 C13 C14 120.56(10) . . ?
C15 C14 C13 118.63(10) . . ?
C15 C14 C22 120.90(10) . . ?
C13 C14 C22 120.47(10) . . ?
C16 C15 C14 121.46(11) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C15 119.18(11) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 122.00(11) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C17 C18 C13 118.16(11) . . ?
C17 C18 C19 119.18(10) . . ?
C13 C18 C19 122.64(10) . . ?
C18 C19 C20 110.55(10) . . ?
C18 C19 C21 112.21(10) . . ?
C20 C19 C21 109.37(10) . . ?
C18 C19 H19 108.2 . . ?
C20 C19 H19 108.2 . . ?
C21 C19 H19 108.2 . . ?
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 . . ?
C14 C22 C23 111.24(10) . . ?
C14 C22 C24 114.07(10) . . ?
C23 C22 C24 110.18(11) . . ?
C14 C22 H22 107.0 . . ?
C23 C22 H22 107.0 . . ?
C24 C22 H22 107.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C25 C26 118.19(9) . . ?
O3 C25 C30 120.47(9) . . ?
C26 C25 C30 121.32(10) . . ?
C27 C26 C25 118.18(10) . . ?
C27 C26 C34 120.38(10) . . ?
C25 C26 C34 121.44(10) . . ?
C28 C27 C26 121.54(11) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C29 C28 C27 119.29(11) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C30 121.87(11) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
C29 C30 C25 117.73(10) . . ?
C29 C30 C31 117.86(10) . . ?
C25 C30 C31 124.41(9) . . ?
C30 C31 C33 111.80(9) . . ?
C30 C31 C32 110.81(9) . . ?
C33 C31 C32 108.64(9) . . ?
C30 C31 H31 108.5 . . ?
C33 C31 H31 108.5 . . ?
C32 C31 H31 108.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C34 C36 110.18(11) . . ?
C26 C34 C35 113.08(10) . . ?
C36 C34 C35 109.37(10) . . ?
C26 C34 H34 108.0 . . ?
C36 C34 H34 108.0 . . ?
C35 C34 H34 108.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C101 C100 C104 53.6(2) . . ?
C101 C100 C103 57.1(2) . . ?
C104 C100 C103 109.0(2) . . ?
C101 C100 H10E 126.6(3) . . ?
C104 C100 H10E 73.8(3) . . ?
C103 C100 H10E 174.5(3) . . ?
C101 C100 H10D 116.8(3) . . ?
C104 C100 H10D 130.1(3) . . ?
C103 C100 H10D 71.8(3) . . ?
H10E C100 H10D 102.76(10) . . ?
C101 C100 H10C 101.8(3) . . ?
C104 C100 H10C 126.8(3) . . ?
C103 C100 H10C 79.5(3) . . ?
H10E C100 H10C 102.75(10) . . ?
H10D C100 H10C 102.75(10) . . ?
C101 C100 H10F 168.7(19) . . ?
C104 C100 H10F 127.1(4) . . ?
C103 C100 H10F 123.9(4) . . ?
C102 C101 C100 123.9(3) 2_575 . ?
C102 C101 C102 114.0(3) 2_575 . ?
C100 C101 C102 120.5(3) . . ?
C102 C101 C101 58.2(3) 2_575 2_575 ?
C100 C101 C101 167.9(4) . 2_575 ?
C102 C101 C101 55.8(2) . 2_575 ?
C104 C102 C103 177.0(3) 2_575 . ?
C104 C102 C101 57.6(3) 2_575 2_575 ?
C103 C102 C101 125.4(3) . 2_575 ?
C104 C102 C101 121.7(3) 2_575 . ?
C103 C102 C101 61.1(3) . . ?
C101 C102 C101 66.0(3) 2_575 . ?
C104 C102 H10B 102.4(4) 2_575 . ?
C103 C102 H10B 74.7(2) . . ?
C101 C102 H10B 158.1(10) 2_575 . ?
C101 C102 H10B 129.3(12) . . ?
C104 C102 H10A 63.3(19) 2_575 . ?
C103 C102 H10A 114.4(19) . . ?
C101 C102 H10A 112.0(16) 2_575 . ?
C101 C102 H10A 163(3) . . ?
C102 C103 C100 121.3(4) . . ?
C102 C103 H10D 144.8(4) . . ?
C100 C103 H10D 36.96(12) . . ?
C102 C103 H103 119.4 . . ?
C100 C103 H103 119.4 . . ?
H10D C103 H103 89.0 . . ?
C102 C103 H10B 41.40(8) . . ?
C100 C103 H10B 153.9(14) . . ?
H10D C103 H10B 169.0(13) . . ?
H103 C103 H10B 81.3 . . ?
C102 C104 C100 124.9(3) 2_575 . ?
C102 C104 H10E 160.5(4) 2_575 . ?
C100 C104 H10E 37.24(11) . . ?
C102 C104 H104 117.6 2_575 . ?
C100 C104 H104 117.6 . . ?
H10E C104 H104 80.9 . . ?
C13 O1 Sc1 157.87(7) . . ?
C1 O2 Sc1 148.12(7) . . ?
C25 O3 Sc1 123.45(6) . . ?
C25 O3 Sc1 133.02(6) . 2_676 ?
Sc1 O3 Sc1 102.19(3) . 2_676 ?
O2 Sc1 O1 111.98(3) . . ?
O2 Sc1 O3 114.83(3) . . ?
O1 Sc1 O3 114.73(3) . . ?
O2 Sc1 O3 103.42(3) . 2_676 ?
O1 Sc1 O3 130.18(3) . 2_676 ?
O3 Sc1 O3 77.81(3) . 2_676 ?
O2 Sc1 Sc1 114.75(3) . 2_676 ?
O1 Sc1 Sc1 133.13(3) . 2_676 ?
O3 Sc1 Sc1 39.03(2) . 2_676 ?
O3 Sc1 Sc1 38.78(2) 2_676 2_676 ?

_refine_diff_density_max         0.432
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.054


_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_2_mo_am234_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1990653'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2020-03-16 deposited with the CCDC.	2020-05-18 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         ?
_chemical_formula_sum            'C33 H81 Cl Li O3 Sc Si6'
_chemical_formula_weight         781.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9397(19)
_cell_length_b                   12.830(2)
_cell_length_c                   17.909(3)
_cell_angle_alpha                96.181(2)
_cell_angle_beta                 90.239(2)
_cell_angle_gamma                116.570(2)
_cell_volume                     2435.1(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9274
_cell_measurement_theta_min      2.237
_cell_measurement_theta_max      25.12

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.134
_exptl_absorpt_coefficient_mu    0.380
_shelx_estimated_absorpt_T_min   0.899
_shelx_estimated_absorpt_T_max   0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6314
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67053
_diffrn_reflns_av_unetI/netI     0.0750
_diffrn_reflns_av_R_equivalents  0.1575
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.169
_diffrn_reflns_theta_max         27.095
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10683
_reflns_number_gt                7880
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5,SHELXS-13 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Disorder
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1301P)²+0.2157P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10683
_refine_ls_number_parameters     513
_refine_ls_number_restraints     562
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0698
_refine_ls_wR_factor_ref         0.2148
_refine_ls_wR_factor_gt          0.1995
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.086
_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_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
O1_2 O 0.1040(11) 0.2078(13) 0.1492(8) 0.037(3) Uani 0.349(12) 1 d D U P A 2
C1_2 C -0.0329(11) 0.1231(11) 0.1473(6) 0.057(3) Uani 0.349(12) 1 d D U P A 2
H1C_2 H -0.0461 0.0578 0.1766 0.068 Uiso 0.349(12) 1 calc R U P A 2
H1D_2 H -0.0817 0.1634 0.1687 0.068 Uiso 0.349(12) 1 calc R U P A 2
C2_2 C -0.0711(15) 0.0796(13) 0.0690(8) 0.066(3) Uani 0.349(12) 1 d D U P A 2
H2C_2 H -0.0375 0.0247 0.0496 0.079 Uiso 0.349(12) 1 calc R U P A 2
H2D_2 H -0.1636 0.0406 0.0604 0.079 Uiso 0.349(12) 1 calc R U P A 2
C3_2 C -0.0150(17) 0.1865(16) 0.0366(9) 0.083(4) Uani 0.349(12) 1 d D U P A 2
H3C_2 H 0.0154 0.1749 -0.0135 0.100 Uiso 0.349(12) 1 calc R U P A 2
H3D_2 H -0.0749 0.2197 0.0314 0.100 Uiso 0.349(12) 1 calc R U P A 2
C4_2 C 0.0856(15) 0.2597(10) 0.0886(8) 0.058(3) Uani 0.349(12) 1 d D U P A 2
H4C_2 H 0.1636 0.2903 0.0613 0.070 Uiso 0.349(12) 1 calc R U P A 2
H4D_2 H 0.0720 0.3278 0.1089 0.070 Uiso 0.349(12) 1 calc R U P A 2
O1_1 O 0.1308(7) 0.2043(8) 0.1431(5) 0.0523(19) Uani 0.651(12) 1 d D U P A 1
C1_1 C 0.0132(10) 0.0858(9) 0.1275(6) 0.099(3) Uani 0.651(12) 1 d D U P A 1
H1A_1 H 0.0324 0.0248 0.1003 0.119 Uiso 0.651(12) 1 calc R U P A 1
H1B_1 H -0.0275 0.0583 0.1744 0.119 Uiso 0.651(12) 1 calc R U P A 1
C2_1 C -0.0644(10) 0.1188(10) 0.0795(7) 0.099(3) Uani 0.651(12) 1 d D U P A 1
H2A_1 H -0.1303 0.0488 0.0491 0.119 Uiso 0.651(12) 1 calc R U P A 1
H2B_1 H -0.1042 0.1604 0.1102 0.119 Uiso 0.651(12) 1 calc R U P A 1
C3_1 C 0.0266(8) 0.1955(11) 0.0322(6) 0.091(3) Uani 0.651(12) 1 d D U P A 1
H3A_1 H 0.0298 0.1513 -0.0159 0.109 Uiso 0.651(12) 1 calc R U P A 1
H3B_1 H 0.0065 0.2595 0.0214 0.109 Uiso 0.651(12) 1 calc R U P A 1
C4_1 C 0.1392(9) 0.2396(8) 0.0750(4) 0.073(2) Uani 0.651(12) 1 d D U P A 1
H4A_1 H 0.1973 0.2167 0.0466 0.088 Uiso 0.651(12) 1 calc R U P A 1
H4B_1 H 0.1768 0.3264 0.0812 0.088 Uiso 0.651(12) 1 calc R U P A 1
C1 C 0.1137(3) 0.6944(3) 0.24302(18) 0.0326(6) Uani 1 1 d . U . . .
H1 H 0.1451 0.7565 0.2084 0.039 Uiso 1 1 calc R U . . .
O1 O 0.36785(19) 0.27059(19) 0.24579(11) 0.0336(5) Uani 1 1 d . U . . .
Cl1 Cl 0.25466(8) 0.47876(6) 0.25326(5) 0.0398(2) Uani 1 1 d . U . . .
C2 C 0.0945(4) 0.5468(4) 0.0936(2) 0.0672(12) Uani 1 1 d . U . . .
H2E H 0.0376 0.4813 0.0573 0.101 Uiso 1 1 calc R U . . .
H2F H 0.1598 0.5287 0.1130 0.101 Uiso 1 1 calc R U . . .
H2G H 0.1335 0.6182 0.0688 0.101 Uiso 1 1 calc R U . . .
O2 O 0.1088(2) 0.2074(2) 0.31863(14) 0.0447(6) Uani 1 1 d . U . . .
C3 C -0.0775(4) 0.4290(3) 0.2147(3) 0.0644(12) Uani 1 1 d . U . . .
H3E H -0.1378 0.3688 0.1768 0.097 Uiso 1 1 calc R U . . .
H3F H -0.1219 0.4402 0.2584 0.097 Uiso 1 1 calc R U . . .
H3G H -0.0156 0.4040 0.2305 0.097 Uiso 1 1 calc R U . . .
C4 C -0.1217(4) 0.5975(4) 0.1280(3) 0.0676(12) Uani 1 1 d . U . . .
H4E H -0.0825 0.6665 0.1009 0.101 Uiso 1 1 calc R U . . .
H4F H -0.1727 0.6114 0.1668 0.101 Uiso 1 1 calc R U . . .
H4G H -0.1752 0.5288 0.0925 0.101 Uiso 1 1 calc R U . . .
C5 C -0.1066(3) 0.6485(4) 0.3474(3) 0.0558(10) Uani 1 1 d . U . . .
H5A H -0.1721 0.6076 0.3068 0.084 Uiso 1 1 calc R U . . .
H5B H -0.1367 0.6876 0.3865 0.084 Uiso 1 1 calc R U . . .
H5C H -0.0862 0.5916 0.3690 0.084 Uiso 1 1 calc R U . . .
C6 C -0.0094(4) 0.8608(4) 0.2607(2) 0.0553(10) Uani 1 1 d . U . . .
H6A H 0.0636 0.9192 0.2387 0.083 Uiso 1 1 calc R U . . .
H6B H -0.0419 0.9008 0.2977 0.083 Uiso 1 1 calc R U . . .
H6C H -0.0747 0.8140 0.2209 0.083 Uiso 1 1 calc R U . . .
C7 C 0.1418(3) 0.8594(3) 0.39138(19) 0.0441(8) Uani 1 1 d . U . . .
H7A H 0.2158 0.9230 0.3737 0.066 Uiso 1 1 calc R U . . .
H7B H 0.1681 0.8138 0.4213 0.066 Uiso 1 1 calc R U . . .
H7C H 0.0955 0.8928 0.4224 0.066 Uiso 1 1 calc R U . . .
C8 C 0.4250(3) 0.7791(3) 0.17752(18) 0.0337(7) Uani 1 1 d . U . . .
H8 H 0.484(4) 0.797(4) 0.214(3) 0.074(15) Uiso 1 1 d . . . . .
C9 C 0.2963(4) 0.8978(4) 0.0874(2) 0.0564(10) Uani 1 1 d . U . . .
H9A H 0.3102 0.8624 0.0393 0.085 Uiso 1 1 calc R U . . .
H9B H 0.3001 0.9743 0.0812 0.085 Uiso 1 1 calc R U . . .
H9C H 0.2136 0.8462 0.1040 0.085 Uiso 1 1 calc R U . . .
C10 C 0.3919(3) 0.9919(3) 0.2493(2) 0.0423(8) Uani 1 1 d . U . . .
H10A H 0.3901 1.0647 0.2392 0.063 Uiso 1 1 calc R U . . .
H10B H 0.4592 1.0101 0.2875 0.063 Uiso 1 1 calc R U . . .
H10C H 0.3113 0.9393 0.2677 0.063 Uiso 1 1 calc R U . . .
C11 C 0.5733(4) 1.0309(3) 0.1274(3) 0.0614(11) Uani 1 1 d . U . . .
H11A H 0.5899 1.0004 0.0783 0.092 Uiso 1 1 calc R U . . .
H11B H 0.6421 1.0473 0.1640 0.092 Uiso 1 1 calc R U . . .
H11C H 0.5666 1.1034 0.1228 0.092 Uiso 1 1 calc R U . . .
C13 C 0.4508(6) 0.5580(4) 0.1053(3) 0.0771(15) Uani 1 1 d . U . . .
H13A H 0.3633 0.5090 0.0869 0.116 Uiso 1 1 calc R U . . .
H13B H 0.4620 0.5448 0.1571 0.116 Uiso 1 1 calc R U . . .
H13C H 0.5059 0.5373 0.0732 0.116 Uiso 1 1 calc R U . . .
C15 C 0.3913(3) 0.7533(3) 0.37706(17) 0.0333(6) Uani 1 1 d . U . . .
H15 H 0.3799 0.8254 0.3911 0.040 Uiso 1 1 calc R U . . .
C16 C 0.6515(4) 0.9517(4) 0.3433(3) 0.0811(15) Uani 1 1 d . U . . .
H16A H 0.6335 0.9403 0.2888 0.122 Uiso 1 1 calc R U . . .
H16B H 0.7417 0.9804 0.3540 0.122 Uiso 1 1 calc R U . . .
H16C H 0.6255 1.0094 0.3668 0.122 Uiso 1 1 calc R U . . .
C17 C 0.6387(6) 0.8401(6) 0.4805(3) 0.113(2) Uani 1 1 d . U . . .
H17A H 0.7263 0.8548 0.4773 0.170 Uiso 1 1 calc R U . . .
H17B H 0.5939 0.7729 0.5084 0.170 Uiso 1 1 calc R U . . .
H17C H 0.6355 0.9097 0.5068 0.170 Uiso 1 1 calc R U . . .
C18 C 0.6052(4) 0.6959(5) 0.3298(3) 0.0748(13) Uani 1 1 d . U . . .
H18A H 0.5656 0.6739 0.2788 0.112 Uiso 1 1 calc R U . . .
H18B H 0.5757 0.6260 0.3561 0.112 Uiso 1 1 calc R U . . .
H18C H 0.6965 0.7300 0.3272 0.112 Uiso 1 1 calc R U . . .
C19 C 0.3228(5) 0.7412(5) 0.5428(2) 0.0768(15) Uani 1 1 d . U . . .
H19A H 0.4111 0.7813 0.5612 0.115 Uiso 1 1 calc R U . . .
H19B H 0.2733 0.6876 0.5783 0.115 Uiso 1 1 calc R U . . .
H19C H 0.2919 0.7994 0.5382 0.115 Uiso 1 1 calc R U . . .
C20 C 0.3640(5) 0.5418(4) 0.4598(2) 0.0667(13) Uani 1 1 d . U . . .
H20A H 0.3517 0.4932 0.4114 0.100 Uiso 1 1 calc R U . . .
H20B H 0.3161 0.4921 0.4975 0.100 Uiso 1 1 calc R U . . .
H20C H 0.4533 0.5809 0.4760 0.100 Uiso 1 1 calc R U . . .
C21 C 0.1338(4) 0.5696(4) 0.4277(2) 0.0578(10) Uani 1 1 d . U . . .
H21A H 0.1174 0.5302 0.3760 0.087 Uiso 1 1 calc R U . . .
H21B H 0.0949 0.6228 0.4333 0.087 Uiso 1 1 calc R U . . .
H21C H 0.0984 0.5108 0.4627 0.087 Uiso 1 1 calc R U . . .
C22 C 0.4401(3) 0.2872(3) 0.17988(18) 0.0397(7) Uani 1 1 d . U . . .
H22A H 0.4361 0.3489 0.1529 0.048 Uiso 0.306(15) 1 calc R U P B 1
H22B H 0.4093 0.2133 0.1451 0.048 Uiso 0.306(15) 1 calc R U P B 1
H22C H 0.4073 0.3189 0.1419 0.048 Uiso 0.694(15) 1 calc R U P B 2
H22D H 0.4362 0.2117 0.1571 0.048 Uiso 0.694(15) 1 calc R U P B 2
C25 C 0.4529(3) 0.3134(3) 0.31221(19) 0.0431(8) Uani 1 1 d . U . . .
H25A H 0.4249 0.3552 0.3517 0.052 Uiso 0.306(15) 1 calc R U P B 1
H25B H 0.4613 0.2487 0.3330 0.052 Uiso 0.306(15) 1 calc R U P B 1
H25C H 0.4281 0.2530 0.3471 0.052 Uiso 0.694(15) 1 calc R U P B 2
H25D H 0.4524 0.3850 0.3388 0.052 Uiso 0.694(15) 1 calc R U P B 2
C26 C 0.1480(3) 0.1692(4) 0.3805(2) 0.0501(9) Uani 1 1 d . U . . .
H26A H 0.2229 0.2346 0.4078 0.060 Uiso 1 1 calc R U . . .
H26B H 0.1690 0.1045 0.3632 0.060 Uiso 1 1 calc R U . . .
C27 C 0.0398(4) 0.1276(4) 0.4307(2) 0.0558(10) Uani 1 1 d . U . . .
H27A H -0.0208 0.0449 0.4145 0.067 Uiso 1 1 calc R U . . .
H27B H 0.0690 0.1357 0.4838 0.067 Uiso 1 1 calc R U . . .
C28 C -0.0159(4) 0.2083(4) 0.4202(3) 0.0641(11) Uani 1 1 d . U . . .
H28A H -0.1054 0.1734 0.4319 0.077 Uiso 1 1 calc R U . . .
H28B H 0.0302 0.2847 0.4519 0.077 Uiso 1 1 calc R U . . .
C29 C -0.0010(4) 0.2215(4) 0.3393(3) 0.0683(12) Uani 1 1 d . U . . .
H29A H -0.0761 0.1612 0.3091 0.082 Uiso 1 1 calc R U . . .
H29B H 0.0098 0.3000 0.3300 0.082 Uiso 1 1 calc R U . . .
Li1 Li 0.2112(5) 0.2783(5) 0.2393(3) 0.0342(10) Uani 1 1 d . U . . .
Sc1 Sc 0.29314(4) 0.68195(4) 0.26198(3) 0.02266(15) Uani 1 1 d . U . . .
Si1 Si 0.00398(9) 0.57043(9) 0.17349(6) 0.0485(3) Uani 1 1 d . U . . .
Si2 Si 0.03807(8) 0.76130(8) 0.30850(6) 0.0386(2) Uani 1 1 d . U . . .
Si3 Si 0.42130(9) 0.91807(8) 0.16008(5) 0.0387(2) Uani 1 1 d . U . . .
Si4 Si 0.49087(12) 0.71496(10) 0.10287(6) 0.0560(3) Uani 1 1 d . U . . .
Si5 Si 0.56212(10) 0.80717(11) 0.38245(7) 0.0574(3) Uani 1 1 d . U . . .
Si6 Si 0.30788(10) 0.65608(10) 0.44902(5) 0.0464(3) Uani 1 1 d . U . . .
C23 C 0.5668(13) 0.3227(17) 0.2098(8) 0.040(3) Uani 0.306(15) 1 d . U P B 1
H23A H 0.6302 0.3715 0.1765 0.048 Uiso 0.306(15) 1 calc R U P B 1
H23B H 0.5806 0.2541 0.2178 0.048 Uiso 0.306(15) 1 calc R U P B 1
C24 C 0.5686(12) 0.3925(14) 0.2827(7) 0.042(3) Uani 0.306(15) 1 d . U P B 1
H24A H 0.6422 0.4088 0.3162 0.051 Uiso 0.306(15) 1 calc R U P B 1
H24B H 0.5683 0.4676 0.2747 0.051 Uiso 0.306(15) 1 calc R U P B 1
C14 C 0.475(3) 0.745(3) 0.0107(15) 0.076(7) Uani 0.306(15) 1 d . U P B 1
H14A H 0.3865 0.7173 -0.0035 0.114 Uiso 0.306(15) 1 calc R U P B 1
H14B H 0.5100 0.7038 -0.0242 0.114 Uiso 0.306(15) 1 calc R U P B 1
H14C H 0.5211 0.8294 0.0084 0.114 Uiso 0.306(15) 1 calc R U P B 1
C12 C 0.681(2) 0.808(2) 0.1298(13) 0.055(4) Uani 0.306(15) 1 d . U P B 1
H12A H 0.7267 0.7803 0.0935 0.083 Uiso 0.306(15) 1 calc R U P B 1
H12B H 0.6997 0.7951 0.1805 0.083 Uiso 0.306(15) 1 calc R U P B 1
H12C H 0.7082 0.8915 0.1281 0.083 Uiso 0.306(15) 1 calc R U P B 1
C23A C 0.5777(6) 0.3762(8) 0.2071(4) 0.0450(16) Uani 0.694(15) 1 d . U P B 2
H23C H 0.6391 0.3660 0.1739 0.054 Uiso 0.694(15) 1 calc R U P B 2
H23D H 0.5907 0.4584 0.2103 0.054 Uiso 0.694(15) 1 calc R U P B 2
C14A C 0.4194(13) 0.7108(12) 0.0041(6) 0.077(3) Uani 0.694(15) 1 d . U P B 2
H14D H 0.4341 0.6560 -0.0322 0.115 Uiso 0.694(15) 1 calc R U P B 2
H14E H 0.4592 0.7895 -0.0118 0.115 Uiso 0.694(15) 1 calc R U P B 2
H14F H 0.3290 0.6848 0.0066 0.115 Uiso 0.694(15) 1 calc R U P B 2
C12A C 0.6576(12) 0.7870(12) 0.0987(8) 0.089(4) Uani 0.694(15) 1 d . U P B 2
H12D H 0.6864 0.8718 0.1004 0.134 Uiso 0.694(15) 1 calc R U P B 2
H12E H 0.6813 0.7574 0.0518 0.134 Uiso 0.694(15) 1 calc R U P B 2
H12F H 0.6965 0.7714 0.1416 0.134 Uiso 0.694(15) 1 calc R U P B 2
C24A C 0.5860(5) 0.3416(8) 0.2834(3) 0.0440(18) Uani 0.694(15) 1 d . U P B 2
H24C H 0.6529 0.4067 0.3165 0.053 Uiso 0.694(15) 1 calc R U P B 2
H24D H 0.6016 0.2717 0.2801 0.053 Uiso 0.694(15) 1 calc R U P B 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
O1_2 C4_2 1.399(12) . ?
O1_2 C1_2 1.502(11) . ?
O1_2 Li1 1.921(13) . ?
C1_2 C2_2 1.444(13) . ?
C1_2 H1C_2 0.9900 . ?
C1_2 H1D_2 0.9900 . ?
C2_2 C3_2 1.421(13) . ?
C2_2 H2C_2 0.9900 . ?
C2_2 H2D_2 0.9900 . ?
C3_2 C4_2 1.409(12) . ?
C3_2 H3C_2 0.9900 . ?
C3_2 H3D_2 0.9900 . ?
C4_2 H4C_2 0.9900 . ?
C4_2 H4D_2 0.9900 . ?
O1_1 C4_1 1.335(8) . ?
O1_1 C1_1 1.535(10) . ?
O1_1 Li1 1.900(10) . ?
C1_1 C2_1 1.482(11) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1B_1 0.9900 . ?
C2_1 C3_1 1.448(11) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2B_1 0.9900 . ?
C3_1 C4_1 1.390(9) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3B_1 0.9900 . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4B_1 0.9900 . ?
C1 Si2 1.847(3) . ?
C1 Si1 1.869(3) . ?
C1 Sc1 2.246(3) . ?
C1 H1 1.0000 . ?
O1 C22 1.442(4) . ?
O1 C25 1.448(4) . ?
O1 Li1 1.920(5) . ?
Cl1 Li1 2.370(5) . ?
Cl1 Sc1 2.4231(10) . ?
C2 Si1 1.876(5) . ?
C2 H2E 0.9800 . ?
C2 H2F 0.9800 . ?
C2 H2G 0.9800 . ?
O2 C26 1.416(4) . ?
O2 C29 1.446(4) . ?
O2 Li1 1.907(6) . ?
C3 Si1 1.870(4) . ?
C3 H3E 0.9800 . ?
C3 H3F 0.9800 . ?
C3 H3G 0.9800 . ?
C4 Si1 1.886(4) . ?
C4 H4E 0.9800 . ?
C4 H4F 0.9800 . ?
C4 H4G 0.9800 . ?
C5 Si2 1.885(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 Si2 1.887(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Si2 1.873(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si4 1.853(3) . ?
C8 Si3 1.863(3) . ?
C8 Sc1 2.233(3) . ?
C8 H8 0.89(5) . ?
C9 Si3 1.885(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 Si3 1.884(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 Si3 1.890(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 Si4 1.855(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 Si5 1.836(3) . ?
C15 Si6 1.858(3) . ?
C15 Sc1 2.252(3) . ?
C15 H15 1.0000 . ?
C16 Si5 1.894(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 Si5 1.893(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 Si5 1.887(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 Si6 1.863(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 Si6 1.890(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 Si6 1.880(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.451(14) . ?
C22 C23A 1.561(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C25 C24 1.445(13) . ?
C25 C24A 1.567(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C26 C27 1.502(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.485(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.479(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
Sc1 H8 2.33(5) . ?
Si4 C14 1.76(3) . ?
Si4 C12A 1.787(12) . ?
Si4 C14A 1.946(11) . ?
Si4 C12 2.07(2) . ?
C23 C24 1.50(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C23A C24A 1.497(10) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C24A H24C 0.9900 . ?
C24A H24D 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
C4_2 O1_2 C1_2 92.1(9) . . ?
C4_2 O1_2 Li1 130.0(10) . . ?
C1_2 O1_2 Li1 124.7(9) . . ?
C2_2 C1_2 O1_2 105.9(10) . . ?
C2_2 C1_2 H1C_2 110.6 . . ?
O1_2 C1_2 H1C_2 110.6 . . ?
C2_2 C1_2 H1D_2 110.6 . . ?
O1_2 C1_2 H1D_2 110.6 . . ?
H1C_2 C1_2 H1D_2 108.7 . . ?
C3_2 C2_2 C1_2 100.2(11) . . ?
C3_2 C2_2 H2C_2 111.7 . . ?
C1_2 C2_2 H2C_2 111.7 . . ?
C3_2 C2_2 H2D_2 111.7 . . ?
C1_2 C2_2 H2D_2 111.7 . . ?
H2C_2 C2_2 H2D_2 109.5 . . ?
C4_2 C3_2 C2_2 103.1(10) . . ?
C4_2 C3_2 H3C_2 111.1 . . ?
C2_2 C3_2 H3C_2 111.1 . . ?
C4_2 C3_2 H3D_2 111.1 . . ?
C2_2 C3_2 H3D_2 111.1 . . ?
H3C_2 C3_2 H3D_2 109.1 . . ?
O1_2 C4_2 C3_2 116.1(10) . . ?
O1_2 C4_2 H4C_2 108.3 . . ?
C3_2 C4_2 H4C_2 108.3 . . ?
O1_2 C4_2 H4D_2 108.3 . . ?
C3_2 C4_2 H4D_2 108.3 . . ?
H4C_2 C4_2 H4D_2 107.4 . . ?
C4_1 O1_1 C1_1 99.2(6) . . ?
C4_1 O1_1 Li1 134.2(7) . . ?
C1_1 O1_1 Li1 125.7(6) . . ?
C2_1 C1_1 O1_1 100.1(7) . . ?
C2_1 C1_1 H1A_1 111.7 . . ?
O1_1 C1_1 H1A_1 111.7 . . ?
C2_1 C1_1 H1B_1 111.7 . . ?
O1_1 C1_1 H1B_1 111.7 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
C3_1 C2_1 C1_1 102.7(9) . . ?
C3_1 C2_1 H2A_1 111.2 . . ?
C1_1 C2_1 H2A_1 111.2 . . ?
C3_1 C2_1 H2B_1 111.2 . . ?
C1_1 C2_1 H2B_1 111.2 . . ?
H2A_1 C2_1 H2B_1 109.1 . . ?
C4_1 C3_1 C2_1 103.6(7) . . ?
C4_1 C3_1 H3A_1 111.0 . . ?
C2_1 C3_1 H3A_1 111.0 . . ?
C4_1 C3_1 H3B_1 111.0 . . ?
C2_1 C3_1 H3B_1 111.0 . . ?
H3A_1 C3_1 H3B_1 109.0 . . ?
O1_1 C4_1 C3_1 115.5(7) . . ?
O1_1 C4_1 H4A_1 108.4 . . ?
C3_1 C4_1 H4A_1 108.4 . . ?
O1_1 C4_1 H4B_1 108.4 . . ?
C3_1 C4_1 H4B_1 108.4 . . ?
H4A_1 C4_1 H4B_1 107.5 . . ?
Si2 C1 Si1 115.09(15) . . ?
Si2 C1 Sc1 128.48(16) . . ?
Si1 C1 Sc1 110.87(14) . . ?
Si2 C1 H1 97.8 . . ?
Si1 C1 H1 97.8 . . ?
Sc1 C1 H1 97.8 . . ?
C22 O1 C25 108.9(2) . . ?
C22 O1 Li1 118.2(2) . . ?
C25 O1 Li1 124.2(2) . . ?
Li1 Cl1 Sc1 177.26(13) . . ?
Si1 C2 H2E 109.5 . . ?
Si1 C2 H2F 109.5 . . ?
H2E C2 H2F 109.5 . . ?
Si1 C2 H2G 109.5 . . ?
H2E C2 H2G 109.5 . . ?
H2F C2 H2G 109.5 . . ?
C26 O2 C29 107.4(3) . . ?
C26 O2 Li1 125.2(2) . . ?
C29 O2 Li1 124.1(3) . . ?
Si1 C3 H3E 109.5 . . ?
Si1 C3 H3F 109.5 . . ?
H3E C3 H3F 109.5 . . ?
Si1 C3 H3G 109.5 . . ?
H3E C3 H3G 109.5 . . ?
H3F C3 H3G 109.5 . . ?
Si1 C4 H4E 109.5 . . ?
Si1 C4 H4F 109.5 . . ?
H4E C4 H4F 109.5 . . ?
Si1 C4 H4G 109.5 . . ?
H4E C4 H4G 109.5 . . ?
H4F C4 H4G 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si4 C8 Si3 115.71(16) . . ?
Si4 C8 Sc1 126.05(16) . . ?
Si3 C8 Sc1 114.55(14) . . ?
Si4 C8 H8 98(3) . . ?
Si3 C8 H8 107(3) . . ?
Sc1 C8 H8 85(3) . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si3 C10 H10A 109.5 . . ?
Si3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si4 C13 H13A 109.5 . . ?
Si4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si5 C15 Si6 114.56(15) . . ?
Si5 C15 Sc1 116.48(15) . . ?
Si6 C15 Sc1 111.90(15) . . ?
Si5 C15 H15 104.0 . . ?
Si6 C15 H15 104.0 . . ?
Sc1 C15 H15 104.0 . . ?
Si5 C16 H16A 109.5 . . ?
Si5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si5 C17 H17A 109.5 . . ?
Si5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si5 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si5 C18 H18A 109.5 . . ?
Si5 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si5 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si6 C19 H19A 109.5 . . ?
Si6 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si6 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si6 C20 H20A 109.5 . . ?
Si6 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si6 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si6 C21 H21A 109.5 . . ?
Si6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C22 C23 103.9(6) . . ?
O1 C22 C23A 106.2(3) . . ?
O1 C22 H22A 111.0 . . ?
C23 C22 H22A 111.0 . . ?
O1 C22 H22B 111.0 . . ?
C23 C22 H22B 111.0 . . ?
H22A C22 H22B 109.0 . . ?
O1 C22 H22C 110.5 . . ?
C23A C22 H22C 110.5 . . ?
O1 C22 H22D 110.5 . . ?
C23A C22 H22D 110.5 . . ?
H22C C22 H22D 108.7 . . ?
C24 C25 O1 101.8(6) . . ?
O1 C25 C24A 105.9(3) . . ?
C24 C25 H25A 111.4 . . ?
O1 C25 H25A 111.4 . . ?
C24 C25 H25B 111.4 . . ?
O1 C25 H25B 111.4 . . ?
H25A C25 H25B 109.3 . . ?
O1 C25 H25C 110.6 . . ?
C24A C25 H25C 110.6 . . ?
O1 C25 H25D 110.6 . . ?
C24A C25 H25D 110.6 . . ?
H25C C25 H25D 108.7 . . ?
O2 C26 C27 106.3(3) . . ?
O2 C26 H26A 110.5 . . ?
C27 C26 H26A 110.5 . . ?
O2 C26 H26B 110.5 . . ?
C27 C26 H26B 110.5 . . ?
H26A C26 H26B 108.7 . . ?
C28 C27 C26 102.1(3) . . ?
C28 C27 H27A 111.4 . . ?
C26 C27 H27A 111.4 . . ?
C28 C27 H27B 111.4 . . ?
C26 C27 H27B 111.4 . . ?
H27A C27 H27B 109.2 . . ?
C29 C28 C27 102.1(3) . . ?
C29 C28 H28A 111.4 . . ?
C27 C28 H28A 111.4 . . ?
C29 C28 H28B 111.4 . . ?
C27 C28 H28B 111.4 . . ?
H28A C28 H28B 109.2 . . ?
O2 C29 C28 107.4(3) . . ?
O2 C29 H29A 110.2 . . ?
C28 C29 H29A 110.2 . . ?
O2 C29 H29B 110.2 . . ?
C28 C29 H29B 110.2 . . ?
H29A C29 H29B 108.5 . . ?
O1_1 Li1 O2 111.8(4) . . ?
O1_1 Li1 O1 108.2(4) . . ?
O2 Li1 O1 111.0(3) . . ?
O2 Li1 O1_2 104.8(5) . . ?
O1 Li1 O1_2 118.9(6) . . ?
O1_1 Li1 Cl1 110.0(4) . . ?
O2 Li1 Cl1 107.7(2) . . ?
O1 Li1 Cl1 108.1(2) . . ?
O1_2 Li1 Cl1 105.7(5) . . ?
C8 Sc1 C1 107.61(12) . . ?
C8 Sc1 C15 108.11(13) . . ?
C1 Sc1 C15 116.46(11) . . ?
C8 Sc1 Cl1 112.25(8) . . ?
C1 Sc1 Cl1 110.87(8) . . ?
C15 Sc1 Cl1 101.54(8) . . ?
C8 Sc1 H8 22.3(12) . . ?
C1 Sc1 H8 125.5(12) . . ?
C15 Sc1 H8 87.0(12) . . ?
Cl1 Sc1 H8 111.1(11) . . ?
C1 Si1 C3 113.05(18) . . ?
C1 Si1 C2 109.15(17) . . ?
C3 Si1 C2 107.9(2) . . ?
C1 Si1 C4 114.46(17) . . ?
C3 Si1 C4 106.88(19) . . ?
C2 Si1 C4 104.9(2) . . ?
C1 Si2 C7 114.59(14) . . ?
C1 Si2 C5 112.67(17) . . ?
C7 Si2 C5 106.60(19) . . ?
C1 Si2 C6 111.10(17) . . ?
C7 Si2 C6 103.62(17) . . ?
C5 Si2 C6 107.64(17) . . ?
C8 Si3 C10 110.49(15) . . ?
C8 Si3 C9 114.08(18) . . ?
C10 Si3 C9 106.79(17) . . ?
C8 Si3 C11 113.96(16) . . ?
C10 Si3 C11 105.39(18) . . ?
C9 Si3 C11 105.51(19) . . ?
C14 Si4 C8 116.6(11) . . ?
C12A Si4 C8 116.0(4) . . ?
C14 Si4 C13 111.5(12) . . ?
C12A Si4 C13 104.8(5) . . ?
C8 Si4 C13 115.23(16) . . ?
C12A Si4 C14A 107.1(5) . . ?
C8 Si4 C14A 110.8(4) . . ?
C13 Si4 C14A 101.6(5) . . ?
C14 Si4 C12 103.4(11) . . ?
C8 Si4 C12 102.2(7) . . ?
C13 Si4 C12 106.0(6) . . ?
C15 Si5 C18 110.37(18) . . ?
C15 Si5 C17 115.7(2) . . ?
C18 Si5 C17 106.1(3) . . ?
C15 Si5 C16 113.88(18) . . ?
C18 Si5 C16 107.9(2) . . ?
C17 Si5 C16 102.2(3) . . ?
C15 Si6 C19 111.9(2) . . ?
C15 Si6 C21 113.98(15) . . ?
C19 Si6 C21 104.2(2) . . ?
C15 Si6 C20 112.70(16) . . ?
C19 Si6 C20 108.71(19) . . ?
C21 Si6 C20 104.8(2) . . ?
C22 C23 C24 100.8(11) . . ?
C22 C23 H23A 111.6 . . ?
C24 C23 H23A 111.6 . . ?
C22 C23 H23B 111.6 . . ?
C24 C23 H23B 111.6 . . ?
H23A C23 H23B 109.4 . . ?
C25 C24 C23 101.0(11) . . ?
C25 C24 H24A 111.6 . . ?
C23 C24 H24A 111.6 . . ?
C25 C24 H24B 111.6 . . ?
C23 C24 H24B 111.6 . . ?
H24A C24 H24B 109.4 . . ?
Si4 C14 H14A 109.5 . . ?
Si4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C24A C23A C22 100.9(5) . . ?
C24A C23A H23C 111.6 . . ?
C22 C23A H23C 111.6 . . ?
C24A C23A H23D 111.6 . . ?
C22 C23A H23D 111.6 . . ?
H23C C23A H23D 109.4 . . ?
Si4 C14A H14D 109.5 . . ?
Si4 C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
Si4 C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
Si4 C12A H12D 109.5 . . ?
Si4 C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
Si4 C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C23A C24A C25 102.2(5) . . ?
C23A C24A H24C 111.3 . . ?
C25 C24A H24C 111.3 . . ?
C23A C24A H24D 111.3 . . ?
C25 C24A H24D 111.3 . . ?
H24C C24A H24D 109.2 . . ?

_refine_diff_density_max         1.426
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.092


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
