# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_FK173Neu_0mtri
_database_code_depnum_ccdc_archive 'CCDC 2215407'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2022-10-26 deposited with the CCDC.	2022-11-18 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'
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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   13.0921(6)
_cell_length_b                   13.0811(6)
_cell_length_c                   21.0745(15)
_cell_angle_alpha                90.0230(13)
_cell_angle_beta                 90.093(14)
_cell_angle_gamma                90.071(9)
_cell_volume                     3609.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3754
_cell_measurement_theta_min      2.482
_cell_measurement_theta_max      19.87

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.003
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   0.6370
_exptl_transmission_factor_max   0.7447
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.288
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    0.353
_shelx_estimated_absorpt_T_min   0.900
_shelx_estimated_absorpt_T_max   0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'

_exptl_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            17319
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.555
_diffrn_reflns_theta_max         22.241
_diffrn_reflns_theta_full        22.241
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             13964
_reflns_number_gt                10809
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

_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.

 Metric seems to be tetragonal, but refinement was not possible
 (wR2 0.70). The crystals had less quality and only 
 reflections up to 0.93A could be collected. Additional disorder was 
 found but could not be resolved due to the missing high resolution data.
;
_vrf_SHFSU01_2_mo_FK173Neu_0mtri 
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: Bad crystal quality, see cif file _reflns_special_details
;
_vrf_THETM01_2_mo_FK173Neu_0mtri 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Only reflections up to 0.93A could be collected.
;
_vrf_PLAT080_2_mo_FK173Neu_0mtri 
;
PROBLEM: Maximum Shift/Error ............................       0.35 Why ? 
RESPONSE: Disorder was found, and restrain has to be given to the 
          whole molecule.
 found
;

_vrf_PLAT090_2_mo_FK173Neu_0mtri 
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       4.94 Note  
RESPONSE:Only reflections up to 0.93A could be collected, see 
         cif file _reflns_special_details
;

_computing_data_collection       'APEX3 v2019.11-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
'Refined as a 2-component inversion twin.,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)+(0.0925P)²+8.6782P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13964
_refine_ls_number_parameters     1841
_refine_ls_number_restraints     6868
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0894
_refine_ls_wR_factor_ref         0.2256
_refine_ls_wR_factor_gt          0.2093
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      0.946
_refine_ls_shift/su_max          0.228
_refine_ls_shift/su_mean         0.003

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
C2 C 0.7224(15) 0.8010(16) -0.0610(9) 0.111(5) Uani 1 1 d . U . . .
H2A H 0.6494 0.8171 -0.0635 0.166 Uiso 0.499(4) 1 calc R U P A 1
H2B H 0.7329 0.7286 -0.0712 0.166 Uiso 0.499(4) 1 calc R U P A 1
H2C H 0.7600 0.8435 -0.0913 0.166 Uiso 0.499(4) 1 calc R U P A 1
H2D H 0.7467 0.7610 -0.0973 0.166 Uiso 0.501(4) 1 calc R U P A 2
H2E H 0.7425 0.8726 -0.0663 0.166 Uiso 0.501(4) 1 calc R U P A 2
H2F H 0.6478 0.7963 -0.0586 0.166 Uiso 0.501(4) 1 calc R U P A 2
C3 C 0.9140(11) 0.7983(14) 0.0186(9) 0.100(5) Uani 1 1 d . U . . .
H3A H 0.9307 0.7663 -0.0221 0.150 Uiso 0.499(4) 1 calc R U P A 1
H3B H 0.9320 0.7517 0.0533 0.150 Uiso 0.499(4) 1 calc R U P A 1
H3C H 0.9526 0.8621 0.0232 0.150 Uiso 0.499(4) 1 calc R U P A 1
H3D H 0.9209 0.8682 0.0025 0.150 Uiso 0.501(4) 1 calc R U P A 2
H3E H 0.9597 0.7529 -0.0051 0.150 Uiso 0.501(4) 1 calc R U P A 2
H3F H 0.9323 0.7967 0.0637 0.150 Uiso 0.501(4) 1 calc R U P A 2
C5 C 0.8959(11) 0.5932(12) 0.1618(6) 0.066(3) Uani 1 1 d . U . . .
H5A H 0.9013 0.6659 0.1747 0.079 Uiso 1 1 calc R U . A 1
H5B H 0.8773 0.5556 0.2009 0.079 Uiso 1 1 calc R U . A 1
C6 C 1.0499(11) 0.5369(13) 0.0592(8) 0.079(5) Uani 1 1 d . U . . .
H6A H 0.9920 0.4991 0.0412 0.119 Uiso 1 1 calc R U . . .
H6B H 1.1130 0.4984 0.0519 0.119 Uiso 1 1 calc R U . . .
H6C H 1.0551 0.6039 0.0386 0.119 Uiso 1 1 calc R U . . .
C7 C 1.1243(15) 0.6483(16) 0.1715(10) 0.120(6) Uani 1 1 d . U . . .
H7A H 1.1921 0.6275 0.1569 0.179 Uiso 1 1 calc R U . . .
H7B H 1.1243 0.6529 0.2179 0.179 Uiso 1 1 calc R U . . .
H7C H 1.1071 0.7152 0.1534 0.179 Uiso 1 1 calc R U . . .
C8 C 1.0575(16) 0.4298(16) 0.1865(10) 0.126(7) Uani 1 1 d . U . . .
H8A H 1.0105 0.3774 0.1705 0.189 Uiso 1 1 calc R U . . .
H8B H 1.0482 0.4377 0.2324 0.189 Uiso 1 1 calc R U . . .
H8C H 1.1280 0.4092 0.1777 0.189 Uiso 1 1 calc R U . . .
C11 C 0.8043(15) 0.3044(16) -0.0616(9) 0.112(6) Uani 1 1 d . U . . .
H11A H 0.7683 0.3320 -0.0986 0.167 Uiso 0.499(4) 1 calc R U P A 1
H11B H 0.7982 0.2297 -0.0614 0.167 Uiso 0.499(4) 1 calc R U P A 1
H11C H 0.8765 0.3236 -0.0637 0.167 Uiso 0.499(4) 1 calc R U P A 1
H11D H 0.8671 0.3451 -0.0601 0.167 Uiso 0.501(4) 1 calc R U P A 2
H11E H 0.7521 0.3413 -0.0858 0.167 Uiso 0.501(4) 1 calc R U P A 2
H11F H 0.8182 0.2387 -0.0822 0.167 Uiso 0.501(4) 1 calc R U P A 2
C12 C 0.6153(12) 0.3088(14) 0.0179(10) 0.109(5) Uani 1 1 d . U . . .
H12A H 0.5992 0.2592 -0.0156 0.164 Uiso 0.499(4) 1 calc R U P A 1
H12B H 0.5685 0.3670 0.0148 0.164 Uiso 0.499(4) 1 calc R U P A 1
H12C H 0.6076 0.2762 0.0594 0.164 Uiso 0.499(4) 1 calc R U P A 1
H12D H 0.6020 0.3766 0.0358 0.164 Uiso 0.501(4) 1 calc R U P A 2
H12E H 0.5787 0.2570 0.0426 0.164 Uiso 0.501(4) 1 calc R U P A 2
H12F H 0.5916 0.3068 -0.0263 0.164 Uiso 0.501(4) 1 calc R U P A 2
C13 C 0.6387(10) 0.5117(11) 0.1614(6) 0.060(3) Uani 1 1 d . U . . .
H13A H 0.6440 0.4368 0.1555 0.072 Uiso 1 1 calc R U . A 1
H13B H 0.6563 0.5273 0.2060 0.072 Uiso 1 1 calc R U . A 1
C14 C 0.4821(14) 0.5738(13) 0.0603(8) 0.089(5) Uani 1 1 d . U . . .
H14A H 0.5264 0.6297 0.0460 0.133 Uiso 1 1 calc R U . . .
H14B H 0.4106 0.5916 0.0521 0.133 Uiso 1 1 calc R U . . .
H14C H 0.4994 0.5112 0.0371 0.133 Uiso 1 1 calc R U . . .
C15 C 0.4049(16) 0.4634(18) 0.1771(11) 0.138(7) Uani 1 1 d . U . . .
H15A H 0.3933 0.4780 0.2221 0.208 Uiso 1 1 calc R U . . .
H15B H 0.4298 0.3932 0.1724 0.208 Uiso 1 1 calc R U . . .
H15C H 0.3408 0.4714 0.1536 0.208 Uiso 1 1 calc R U . . .
C16 C 0.4693(16) 0.6763(15) 0.1885(10) 0.117(6) Uani 1 1 d . U . . .
H16A H 0.4867 0.6694 0.2336 0.175 Uiso 1 1 calc R U . . .
H16B H 0.3962 0.6907 0.1842 0.175 Uiso 1 1 calc R U . . .
H16C H 0.5088 0.7326 0.1700 0.175 Uiso 1 1 calc R U . . .
C17 C 0.8050(11) 0.4256(11) 0.2992(6) 0.062(3) Uani 1 1 d . U . . .
H17A H 0.7874 0.4428 0.2547 0.075 Uiso 1 1 calc R U . A 1
H17B H 0.8801 0.4312 0.3037 0.075 Uiso 1 1 calc R U . A 1
C18 C 0.8598(16) 0.1944(15) 0.2882(10) 0.121(7) Uani 1 1 d . U . . .
H18A H 0.8397 0.1262 0.3030 0.182 Uiso 1 1 calc R U . . .
H18B H 0.9272 0.2118 0.3055 0.182 Uiso 1 1 calc R U . . .
H18C H 0.8626 0.1949 0.2418 0.182 Uiso 1 1 calc R U . . .
C19 C 0.6427(15) 0.2547(16) 0.2793(11) 0.127(7) Uani 1 1 d . U . . .
H19A H 0.6509 0.2492 0.2332 0.191 Uiso 1 1 calc R U . . .
H19B H 0.5920 0.3075 0.2890 0.191 Uiso 1 1 calc R U . . .
H19C H 0.6195 0.1890 0.2963 0.191 Uiso 1 1 calc R U . . .
C20 C 0.7504(14) 0.2731(14) 0.4042(8) 0.093(5) Uani 1 1 d . U . . .
H20A H 0.7123 0.3313 0.4214 0.139 Uiso 1 1 calc R U . . .
H20B H 0.8180 0.2701 0.4241 0.139 Uiso 1 1 calc R U . . .
H20C H 0.7131 0.2097 0.4130 0.139 Uiso 1 1 calc R U . . .
C21 C 0.7229(13) 0.6829(13) 0.2983(7) 0.065(3) Uani 1 1 d . U . . .
H21A H 0.762(9) 0.626(10) 0.311(6) 0.078 Uiso 1 1 d D U . . .
H21B H 0.681(10) 0.709(10) 0.306(7) 0.078 Uiso 1 1 d D U . . .
C22 C 0.6714(16) 0.9112(16) 0.2882(10) 0.128(7) Uani 1 1 d . U . . .
H22A H 0.6601 0.9021 0.2426 0.192 Uiso 1 1 calc R U . . .
H22B H 0.6972 0.9804 0.2963 0.192 Uiso 1 1 calc R U . . .
H22C H 0.6068 0.9014 0.3109 0.192 Uiso 1 1 calc R U . . .
C23 C 0.8842(15) 0.8471(17) 0.2742(10) 0.122(7) Uani 1 1 d . U . . .
H23A H 0.9366 0.7974 0.2863 0.183 Uiso 1 1 calc R U . . .
H23B H 0.9070 0.9160 0.2857 0.183 Uiso 1 1 calc R U . . .
H23C H 0.8726 0.8435 0.2283 0.183 Uiso 1 1 calc R U . . .
C24 C 0.7841(12) 0.8402(12) 0.4014(8) 0.079(4) Uani 1 1 d . U . . .
H24A H 0.8162 0.9072 0.4077 0.118 Uiso 1 1 calc R U . . .
H24B H 0.8284 0.7868 0.4189 0.118 Uiso 1 1 calc R U . . .
H24C H 0.7180 0.8387 0.4231 0.118 Uiso 1 1 calc R U . . .
C26 C 0.5174(15) 0.5094(16) 0.5256(9) 0.113(6) Uani 1 1 d . U . . .
H26A H 0.5526 0.4434 0.5231 0.169 Uiso 0.499(4) 1 calc R U P A 1
H26B H 0.4519 0.5004 0.5474 0.169 Uiso 0.499(4) 1 calc R U P A 1
H26C H 0.5597 0.5581 0.5492 0.169 Uiso 0.499(4) 1 calc R U P A 1
H26D H 0.5612 0.4521 0.5381 0.169 Uiso 0.501(4) 1 calc R U P A 2
H26E H 0.4477 0.4845 0.5184 0.169 Uiso 0.501(4) 1 calc R U P A 2
H26F H 0.5170 0.5609 0.5594 0.169 Uiso 0.501(4) 1 calc R U P A 2
C28 C 0.5218(13) 0.7010(12) 0.4443(10) 0.103(5) Uani 1 1 d . U . . .
H28A H 0.5918 0.7119 0.4593 0.154 Uiso 0.499(4) 1 calc R U P A 1
H28B H 0.4739 0.7348 0.4732 0.154 Uiso 0.499(4) 1 calc R U P A 1
H28C H 0.5143 0.7298 0.4016 0.154 Uiso 0.499(4) 1 calc R U P A 1
H28D H 0.5568 0.7445 0.4753 0.154 Uiso 0.501(4) 1 calc R U P A 2
H28E H 0.4478 0.7049 0.4511 0.154 Uiso 0.501(4) 1 calc R U P A 2
H28F H 0.5379 0.7245 0.4013 0.154 Uiso 0.501(4) 1 calc R U P A 2
C30 C 1.0178(16) 0.5923(17) 0.5230(9) 0.120(6) Uani 1 1 d . U . . .
H30A H 0.9808 0.6547 0.5345 0.179 Uiso 0.499(4) 1 calc R U P A 1
H30B H 1.0900 0.6088 0.5160 0.179 Uiso 0.499(4) 1 calc R U P A 1
H30C H 1.0121 0.5424 0.5575 0.179 Uiso 0.499(4) 1 calc R U P A 1
H30D H 1.0149 0.5330 0.5513 0.179 Uiso 0.501(4) 1 calc R U P A 2
H30E H 0.9531 0.6297 0.5252 0.179 Uiso 0.501(4) 1 calc R U P A 2
H30F H 1.0739 0.6373 0.5362 0.179 Uiso 0.501(4) 1 calc R U P A 2
C32 C 1.0108(13) 0.4042(12) 0.4422(10) 0.106(5) Uani 1 1 d . U . . .
H32A H 0.9702 0.3583 0.4688 0.160 Uiso 0.499(4) 1 calc R U P A 1
H32B H 1.0830 0.3992 0.4543 0.160 Uiso 0.499(4) 1 calc R U P A 1
H32C H 1.0028 0.3847 0.3976 0.160 Uiso 0.499(4) 1 calc R U P A 1
H32D H 0.9505 0.3902 0.4160 0.160 Uiso 0.501(4) 1 calc R U P A 2
H32E H 0.9979 0.3821 0.4859 0.160 Uiso 0.501(4) 1 calc R U P A 2
H32F H 1.0696 0.3669 0.4252 0.160 Uiso 0.501(4) 1 calc R U P A 2
C35 C 0.5148(14) 0.0107(15) 0.4391(8) 0.102(5) Uani 1 1 d . U . . .
H35A H 0.5881 0.0253 0.4365 0.153 Uiso 0.499(4) 1 calc R U P A 1
H35B H 0.4800 0.0396 0.4020 0.153 Uiso 0.499(4) 1 calc R U P A 1
H35C H 0.5040 -0.0634 0.4401 0.153 Uiso 0.499(4) 1 calc R U P A 1
H35D H 0.5564 0.0490 0.4087 0.153 Uiso 0.501(4) 1 calc R U P A 2
H35E H 0.4423 0.0192 0.4287 0.153 Uiso 0.501(4) 1 calc R U P A 2
H35F H 0.5327 -0.0619 0.4371 0.153 Uiso 0.501(4) 1 calc R U P A 2
C36 C 0.5089(13) 0.2016(12) 0.5155(9) 0.101(5) Uani 1 1 d . U . . .
H36A H 0.4516 0.2474 0.5062 0.152 Uiso 0.499(4) 1 calc R U P A 1
H36B H 0.5645 0.2145 0.4855 0.152 Uiso 0.499(4) 1 calc R U P A 1
H36C H 0.5332 0.2140 0.5589 0.152 Uiso 0.499(4) 1 calc R U P A 1
H36D H 0.4437 0.2152 0.5367 0.152 Uiso 0.501(4) 1 calc R U P A 2
H36E H 0.5039 0.2215 0.4708 0.152 Uiso 0.501(4) 1 calc R U P A 2
H36F H 0.5632 0.2412 0.5361 0.152 Uiso 0.501(4) 1 calc R U P A 2
C37 C 0.3066(10) 0.1828(10) 0.6620(5) 0.057(3) Uani 1 1 d . U . . .
H37A H 0.2912 0.1657 0.7067 0.068 Uiso 1 1 calc R U . A 1
H37B H 0.3815 0.1781 0.6563 0.068 Uiso 1 1 calc R U . A 1
C38 C 0.3606(16) 0.4135(17) 0.6777(11) 0.138(7) Uani 1 1 d . U . . .
H38A H 0.4276 0.4009 0.6585 0.207 Uiso 1 1 calc R U . . .
H38B H 0.3659 0.4066 0.7239 0.207 Uiso 1 1 calc R U . . .
H38C H 0.3379 0.4828 0.6671 0.207 Uiso 1 1 calc R U . . .
C39 C 0.1412(15) 0.3465(14) 0.6852(10) 0.116(6) Uani 1 1 d . U . . .
H39A H 0.1167 0.4135 0.6710 0.174 Uiso 1 1 calc R U . . .
H39B H 0.1505 0.3474 0.7314 0.174 Uiso 1 1 calc R U . . .
H39C H 0.0911 0.2939 0.6738 0.174 Uiso 1 1 calc R U . . .
C40 C 0.2506(13) 0.3380(13) 0.5600(8) 0.086(5) Uani 1 1 d . U . . .
H40A H 0.2088 0.2830 0.5419 0.129 Uiso 1 1 calc R U . . .
H40B H 0.3180 0.3380 0.5398 0.129 Uiso 1 1 calc R U . . .
H40C H 0.2171 0.4039 0.5524 0.129 Uiso 1 1 calc R U . . .
C44 C 0.0245(14) -0.0936(12) 0.5178(9) 0.105(5) Uani 1 1 d . U . . .
H44A H 0.0263 -0.1158 0.4734 0.157 Uiso 0.499(4) 1 calc R U P A 1
H44B H -0.0278 -0.1325 0.5406 0.157 Uiso 0.499(4) 1 calc R U P A 1
H44C H 0.0913 -0.1055 0.5375 0.157 Uiso 0.499(4) 1 calc R U P A 1
H44D H 0.0841 -0.1368 0.5261 0.157 Uiso 0.501(4) 1 calc R U P A 2
H44E H -0.0097 -0.1168 0.4790 0.157 Uiso 0.501(4) 1 calc R U P A 2
H44F H -0.0230 -0.0982 0.5536 0.157 Uiso 0.501(4) 1 calc R U P A 2
C45 C 0.2218(11) -0.0773(11) 0.6618(6) 0.061(3) Uani 1 1 d . U . . .
H45A H 0.2554 -0.0585 0.7023 0.073 Uiso 1 1 calc R U . A 1
H45B H 0.1482 -0.0840 0.6718 0.073 Uiso 1 1 calc R U . A 1
C46 C 0.3862(14) -0.2386(16) 0.6837(10) 0.115(6) Uani 1 1 d . U . . .
H46A H 0.4175 -0.2981 0.6632 0.172 Uiso 1 1 calc R U . . .
H46B H 0.3753 -0.2531 0.7288 0.172 Uiso 1 1 calc R U . . .
H46C H 0.4314 -0.1793 0.6793 0.172 Uiso 1 1 calc R U . . .
C47 C 0.2820(13) -0.2299(12) 0.5562(8) 0.080(5) Uani 1 1 d . U . . .
H47A H 0.2185 -0.2115 0.5343 0.120 Uiso 1 1 calc R U . . .
H47B H 0.2985 -0.3015 0.5474 0.120 Uiso 1 1 calc R U . . .
H47C H 0.3376 -0.1860 0.5411 0.120 Uiso 1 1 calc R U . . .
C48 C 0.1698(17) -0.3022(16) 0.6721(10) 0.128(7) Uani 1 1 d . U . . .
H48A H 0.1023 -0.2803 0.6573 0.192 Uiso 1 1 calc R U . . .
H48B H 0.1700 -0.3059 0.7186 0.192 Uiso 1 1 calc R U . . .
H48C H 0.1854 -0.3698 0.6545 0.192 Uiso 1 1 calc R U . . .
C49 C 0.1376(10) 0.0945(11) 0.8010(6) 0.060(3) Uani 1 1 d . U . . .
H49A H 0.1430 0.1694 0.8070 0.072 Uiso 1 1 calc R U . A 1
H49B H 0.1550 0.0793 0.7563 0.072 Uiso 1 1 calc R U . A 1
C50 C -0.0309(15) -0.0688(15) 0.7752(10) 0.115(6) Uani 1 1 d . U . . .
H50A H -0.0391 -0.0564 0.7296 0.173 Uiso 1 1 calc R U . . .
H50B H -0.0947 -0.0962 0.7925 0.173 Uiso 1 1 calc R U . . .
H50C H 0.0243 -0.1181 0.7821 0.173 Uiso 1 1 calc R U . . .
C51 C -0.0941(14) 0.1460(17) 0.7873(10) 0.121(7) Uani 1 1 d . U . . .
H51A H -0.0986 0.1419 0.7409 0.182 Uiso 1 1 calc R U . . .
H51B H -0.0738 0.2152 0.7998 0.182 Uiso 1 1 calc R U . . .
H51C H -0.1608 0.1298 0.8058 0.182 Uiso 1 1 calc R U . . .
C52 C -0.0165(12) 0.0359(13) 0.9034(8) 0.085(5) Uani 1 1 d . U . . .
H52A H -0.0835 0.0049 0.9113 0.127 Uiso 1 1 calc R U . . .
H52B H -0.0126 0.1023 0.9248 0.127 Uiso 1 1 calc R U . . .
H52C H 0.0372 -0.0091 0.9198 0.127 Uiso 1 1 calc R U . . .
C55 C 0.1139(11) 0.2933(14) 0.9463(9) 0.104(5) Uani 1 1 d . U . . .
H55A H 0.0802 0.2889 0.9877 0.155 Uiso 0.499(4) 1 calc R U P A 1
H55B H 0.0790 0.2482 0.9161 0.155 Uiso 0.499(4) 1 calc R U P A 1
H55C H 0.1108 0.3639 0.9309 0.155 Uiso 0.499(4) 1 calc R U P A 1
H55D H 0.0752 0.3378 0.9177 0.155 Uiso 0.501(4) 1 calc R U P A 2
H5E H 0.0901 0.3034 0.9899 0.155 Uiso 0.501(4) 1 calc R U P A 2
H55F H 0.1035 0.2218 0.9340 0.155 Uiso 0.501(4) 1 calc R U P A 2
C56 C 0.3011(16) 0.3027(15) 1.0225(9) 0.110(5) Uani 1 1 d . U . . .
H56A H 0.2559 0.2865 1.0581 0.166 Uiso 0.499(4) 1 calc R U P A 1
H56B H 0.3072 0.3770 1.0182 0.166 Uiso 0.499(4) 1 calc R U P A 1
H56C H 0.3687 0.2732 1.0302 0.166 Uiso 0.499(4) 1 calc R U P A 1
H56D H 0.3513 0.2472 1.0225 0.166 Uiso 0.501(4) 1 calc R U P A 2
H56E H 0.2424 0.2831 1.0486 0.166 Uiso 0.501(4) 1 calc R U P A 2
H56F H 0.3324 0.3648 1.0398 0.166 Uiso 0.501(4) 1 calc R U P A 2
C59 C 0.2232(16) -0.1935(16) 1.0229(9) 0.116(6) Uani 1 1 d . U . . .
H59A H 0.1518 -0.2153 1.0263 0.175 Uiso 0.499(4) 1 calc R U P A 1
H59B H 0.2281 -0.1199 1.0312 0.175 Uiso 0.499(4) 1 calc R U P A 1
H59C H 0.2647 -0.2308 1.0539 0.175 Uiso 0.499(4) 1 calc R U P A 1
H59D H 0.2447 -0.2645 1.0290 0.175 Uiso 0.501(4) 1 calc R U P A 2
H59E H 0.1485 -0.1904 1.0202 0.175 Uiso 0.501(4) 1 calc R U P A 2
H59F H 0.2468 -0.1519 1.0587 0.175 Uiso 0.501(4) 1 calc R U P A 2
C60 C 0.4135(12) -0.1899(14) 0.9437(10) 0.109(5) Uani 1 1 d . U . . .
H60A H 0.4458 -0.2149 0.9048 0.163 Uiso 0.499(4) 1 calc R U P A 1
H60B H 0.4450 -0.2232 0.9805 0.163 Uiso 0.499(4) 1 calc R U P A 1
H60C H 0.4230 -0.1157 0.9469 0.163 Uiso 0.499(4) 1 calc R U P A 1
H60D H 0.4257 -0.2082 0.8993 0.163 Uiso 0.501(4) 1 calc R U P A 2
H60E H 0.4265 -0.2493 0.9708 0.163 Uiso 0.501(4) 1 calc R U P A 2
H60F H 0.4594 -0.1340 0.9560 0.163 Uiso 0.501(4) 1 calc R U P A 2
C61 C 0.3953(10) 0.0137(11) 0.8000(6) 0.059(3) Uani 1 1 d . U . . .
H61A H 0.4003 -0.0588 0.7870 0.071 Uiso 1 1 calc R U . A 1
H61B H 0.3765 0.0516 0.7611 0.071 Uiso 1 1 calc R U . A 1
C62 C 0.5493(11) 0.0702(13) 0.9045(8) 0.076(4) Uani 1 1 d . U . . .
H62A H 0.5360 0.0053 0.9263 0.114 Uiso 1 1 calc R U . . .
H62B H 0.5019 0.1224 0.9201 0.114 Uiso 1 1 calc R U . . .
H62C H 0.6197 0.0919 0.9128 0.114 Uiso 1 1 calc R U . . .
C63 C 0.6222(14) -0.0393(16) 0.7888(10) 0.116(6) Uani 1 1 d . U . . .
H63A H 0.6290 -0.0348 0.7426 0.174 Uiso 1 1 calc R U . . .
H63B H 0.5994 -0.1082 0.8005 0.174 Uiso 1 1 calc R U . . .
H63C H 0.6884 -0.0251 0.8088 0.174 Uiso 1 1 calc R U . . .
C64 C 0.5615(16) 0.1761(15) 0.7791(10) 0.116(6) Uani 1 1 d . U . . .
H64A H 0.5648 0.1684 0.7329 0.174 Uiso 1 1 calc R U . . .
H64B H 0.6278 0.1999 0.7951 0.174 Uiso 1 1 calc R U . . .
H64C H 0.5087 0.2261 0.7900 0.174 Uiso 1 1 calc R U . . .
Si2 Si 1.0302(3) 0.5545(3) 0.1462(2) 0.0617(12) Uani 1 1 d . U . . .
Si4 Si 0.5008(3) 0.5530(3) 0.1455(2) 0.0643(12) Uani 1 1 d . U . . .
Si5 Si 0.7652(3) 0.2891(3) 0.3156(2) 0.0619(12) Uani 1 1 d . U . . .
Si6 Si 0.7647(3) 0.8177(3) 0.3160(2) 0.0626(12) Uani 1 1 d . U . . .
Si10 Si 0.2654(3) 0.3177(3) 0.6462(2) 0.0647(12) Uani 1 1 d . U . . .
Si12 Si 0.2650(3) -0.2114(3) 0.6462(2) 0.0631(12) Uani 1 1 d . U . . .
Si13 Si 0.0013(3) 0.0540(3) 0.8160(2) 0.0644(12) Uani 1 1 d . U . . .
Si16 Si 0.5303(3) 0.0524(3) 0.8154(2) 0.0614(12) Uani 1 1 d . U . . .
Li1 Li 0.7655(19) 0.5540(18) 0.2305(11) 0.061(5) Uani 1 1 d . U . . .
Li2 Li 1.268(2) 1.054(2) 0.2298(14) 0.074(4) Uani 1 1 d . U . . .
Li3 Li 0.2670(17) 0.0502(18) 0.7305(10) 0.055(5) Uani 1 1 d . U . . .
Li4 Li -0.231(2) 0.556(2) 0.7303(13) 0.072(4) Uani 1 1 d . U . . .
C1 C 0.704(3) 0.752(2) 0.0832(14) 0.059(6) Uani 0.499(4) 1 d . U P A 1
H1A H 0.6299 0.7536 0.0732 0.071 Uiso 0.499(4) 1 calc R U P A 1
H1B H 0.7128 0.7887 0.1240 0.071 Uiso 0.499(4) 1 calc R U P A 1
C4 C 0.759(2) 0.965(2) 0.0307(15) 0.068(7) Uani 0.499(4) 1 d . U P A 1
H4A H 0.8155 0.9907 0.0571 0.103 Uiso 0.499(4) 1 calc R U P A 1
H4B H 0.6939 0.9819 0.0511 0.103 Uiso 0.499(4) 1 calc R U P A 1
H4C H 0.7620 0.9980 -0.0111 0.103 Uiso 0.499(4) 1 calc R U P A 1
C9 C 0.759(2) 0.491(2) 0.0114(13) 0.061(6) Uani 0.499(4) 1 d . U P A 1
H9A H 0.7058 0.5174 -0.0178 0.074 Uiso 0.499(4) 1 calc R U P A 1
H9B H 0.8255 0.5090 -0.0081 0.074 Uiso 0.499(4) 1 calc R U P A 1
C10 C 0.828(3) 0.296(3) 0.072(2) 0.108(10) Uani 0.499(4) 1 d . U P A 1
H10A H 0.7830 0.2633 0.1034 0.162 Uiso 0.499(4) 1 calc R U P A 1
H10B H 0.8690 0.3487 0.0932 0.162 Uiso 0.499(4) 1 calc R U P A 1
H10C H 0.8735 0.2440 0.0539 0.162 Uiso 0.499(4) 1 calc R U P A 1
C25 C 0.565(2) 0.498(3) 0.3813(15) 0.066(6) Uani 0.499(4) 1 d . U P A 1
H25A H 0.5274 0.5086 0.3410 0.079 Uiso 0.499(4) 1 calc R U P A 1
H25B H 0.5615 0.4234 0.3904 0.079 Uiso 0.499(4) 1 calc R U P A 1
C27 C 0.351(2) 0.554(3) 0.4320(18) 0.087(8) Uani 0.499(4) 1 d . U P A 1
H27A H 0.3337 0.5622 0.3871 0.130 Uiso 0.499(4) 1 calc R U P A 1
H27B H 0.3193 0.6086 0.4568 0.130 Uiso 0.499(4) 1 calc R U P A 1
H27C H 0.3263 0.4875 0.4471 0.130 Uiso 0.499(4) 1 calc R U P A 1
C29 C 0.824(2) 0.555(2) 0.4508(13) 0.056(6) Uani 0.499(4) 1 d . U P A 1
H29A H 0.8082 0.6237 0.4675 0.067 Uiso 0.499(4) 1 calc R U P A 1
H29B H 0.7957 0.5053 0.4818 0.067 Uiso 0.499(4) 1 calc R U P A 1
C31 C 1.031(3) 0.620(3) 0.3974(19) 0.106(9) Uani 0.499(4) 1 d D U P A 1
H31A H 1.0057 0.6906 0.4009 0.160 Uiso 0.499(4) 1 calc R U P A 1
H31B H 1.0181 0.5948 0.3543 0.160 Uiso 0.499(4) 1 calc R U P A 1
H31C H 1.1044 0.6189 0.4061 0.160 Uiso 0.499(4) 1 calc R U P A 1
C33 C 0.322(2) 0.060(2) 0.5123(13) 0.059(6) Uani 0.499(4) 1 d . U P A 1
H33A H 0.3018 -0.0056 0.4918 0.071 Uiso 0.499(4) 1 calc R U P A 1
H33B H 0.2967 0.1148 0.4843 0.071 Uiso 0.499(4) 1 calc R U P A 1
C34 C 0.522(3) -0.008(3) 0.5722(16) 0.102(9) Uani 0.499(4) 1 d D U P A 1
H34A H 0.5796 -0.0478 0.5560 0.153 Uiso 0.499(4) 1 calc R U P A 1
H34B H 0.4706 -0.0547 0.5899 0.153 Uiso 0.499(4) 1 calc R U P A 1
H34C H 0.5458 0.0385 0.6055 0.153 Uiso 0.499(4) 1 calc R U P A 1
C41 C 0.064(2) 0.113(3) 0.5827(12) 0.062(6) Uani 0.499(4) 1 d D U P A 1
H41A H 0.0270 0.1039 0.6232 0.074 Uiso 0.499(4) 1 calc R U P A 1
H41B H 0.0621 0.1873 0.5727 0.074 Uiso 0.499(4) 1 calc R U P A 1
C42 C -0.1449(17) 0.058(2) 0.5302(19) 0.086(8) Uani 0.499(4) 1 d D U P A 1
H42A H -0.1652 0.1296 0.5237 0.129 Uiso 0.499(4) 1 calc R U P A 1
H42B H -0.1647 0.0364 0.5729 0.129 Uiso 0.499(4) 1 calc R U P A 1
H42C H -0.1790 0.0149 0.4986 0.129 Uiso 0.499(4) 1 calc R U P A 1
C43 C 0.005(3) 0.077(3) 0.4377(18) 0.078(9) Uani 0.499(4) 1 d . U P A 1
H43A H 0.0713 0.0516 0.4221 0.118 Uiso 0.499(4) 1 calc R U P A 1
H43B H 0.0016 0.1508 0.4317 0.118 Uiso 0.499(4) 1 calc R U P A 1
H43C H -0.0501 0.0436 0.4141 0.118 Uiso 0.499(4) 1 calc R U P A 1
C53 C 0.259(2) 0.110(2) 0.9504(12) 0.053(5) Uani 0.499(4) 1 d . U P A 1
H53A H 0.2054 0.0838 0.9789 0.064 Uiso 0.499(4) 1 calc R U P A 1
H53B H 0.3254 0.0913 0.9701 0.064 Uiso 0.499(4) 1 calc R U P A 1
C54 C 0.324(3) 0.315(3) 0.8850(18) 0.090(9) Uani 0.499(4) 1 d . U P A 1
H54A H 0.2786 0.3184 0.8478 0.135 Uiso 0.499(4) 1 calc R U P A 1
H54B H 0.3840 0.2741 0.8748 0.135 Uiso 0.499(4) 1 calc R U P A 1
H54C H 0.3448 0.3843 0.8970 0.135 Uiso 0.499(4) 1 calc R U P A 1
C57 C 0.211(3) -0.145(2) 0.8785(14) 0.065(6) Uani 0.499(4) 1 d . U P A 1
H57A H 0.1366 -0.1488 0.8852 0.078 Uiso 0.499(4) 1 calc R U P A 1
H57B H 0.2255 -0.1806 0.8381 0.078 Uiso 0.499(4) 1 calc R U P A 1
C58 C 0.258(2) -0.3585(17) 0.9348(18) 0.084(8) Uani 0.499(4) 1 d D U P A 1
H58A H 0.1917 -0.3799 0.9514 0.126 Uiso 0.499(4) 1 calc R U P A 1
H58B H 0.3127 -0.3917 0.9592 0.126 Uiso 0.499(4) 1 calc R U P A 1
H58C H 0.2637 -0.3784 0.8901 0.126 Uiso 0.499(4) 1 calc R U P A 1
Sc1 Sc 0.7476(4) 0.5868(5) 0.0995(2) 0.0394(14) Uani 0.499(4) 1 d . U P A 1
Sc2 Sc 0.7323(5) 0.5365(4) 0.3624(2) 0.0422(14) Uani 0.499(4) 1 d . U P A 1
Sc3 Sc 0.2322(4) 0.0699(4) 0.6001(2) 0.0412(14) Uani 0.499(4) 1 d . U P A 1
Sc4 Sc 0.2479(4) 0.0198(5) 0.8623(2) 0.0408(14) Uani 0.499(4) 1 d . U P A 1
Si1 Si 0.7700(6) 0.8273(8) 0.0216(5) 0.058(2) Uani 0.499(4) 1 d . U P A 1
Si3 Si 0.7499(7) 0.3544(9) 0.0082(5) 0.072(3) Uani 0.499(4) 1 d . U P A 1
Si7 Si 0.4936(8) 0.5602(7) 0.4419(5) 0.065(3) Uani 0.499(4) 1 d . U P A 1
Si8 Si 0.9655(9) 0.5407(8) 0.4536(5) 0.075(3) Uani 0.499(4) 1 d D U P A 1
Si9 Si 0.4654(9) 0.0651(7) 0.5079(5) 0.073(3) Uani 0.499(4) 1 d D U P A 1
Si11 Si -0.0068(8) 0.0469(7) 0.5214(4) 0.062(2) Uani 0.499(4) 1 d D U P A 1
Si15 Si 0.2707(7) -0.2208(9) 0.9417(5) 0.069(3) Uani 0.499(4) 1 d D U P A 1
Si14 Si 0.2514(7) 0.2529(9) 0.9544(5) 0.070(3) Uani 0.499(4) 1 d . U P A 1
C1A C 0.770(2) 0.614(2) 0.0107(14) 0.063(6) Uani 0.501(4) 1 d . U P A 2
H1AA H 0.8249 0.5897 -0.0178 0.076 Uiso 0.501(4) 1 calc R U P A 2
H1AB H 0.7047 0.5947 -0.0095 0.076 Uiso 0.501(4) 1 calc R U P A 2
C4A C 0.715(3) 0.811(3) 0.0765(19) 0.101(9) Uani 0.501(4) 1 d . U P A 2
H4AA H 0.7662 0.8461 0.1022 0.152 Uiso 0.501(4) 1 calc R U P A 2
H4AB H 0.6821 0.7572 0.1019 0.152 Uiso 0.501(4) 1 calc R U P A 2
H4AC H 0.6631 0.8597 0.0622 0.152 Uiso 0.501(4) 1 calc R U P A 2
C9A C 0.819(3) 0.351(2) 0.0817(16) 0.071(6) Uani 0.501(4) 1 d . U P A 2
H9AA H 0.8936 0.3469 0.0735 0.085 Uiso 0.501(4) 1 calc R U P A 2
H9AB H 0.8064 0.3144 0.1219 0.085 Uiso 0.501(4) 1 calc R U P A 2
C10A C 0.766(3) 0.132(3) 0.030(2) 0.101(10) Uani 0.501(4) 1 d . U P A 2
H10D H 0.7180 0.0989 0.0005 0.151 Uiso 0.501(4) 1 calc R U P A 2
H10E H 0.7478 0.1126 0.0737 0.151 Uiso 0.501(4) 1 calc R U P A 2
H10F H 0.8354 0.1089 0.0209 0.151 Uiso 0.501(4) 1 calc R U P A 2
C25A C 0.704(2) 0.561(2) 0.4499(12) 0.056(6) Uani 0.501(4) 1 d . U P A 2
H25C H 0.7238 0.4968 0.4710 0.067 Uiso 0.501(4) 1 calc R U P A 2
H25D H 0.7279 0.6172 0.4777 0.067 Uiso 0.501(4) 1 calc R U P A 2
C27A C 0.508(3) 0.490(3) 0.386(2) 0.103(10) Uani 0.501(4) 1 d . U P A 2
H27D H 0.4623 0.5346 0.3613 0.155 Uiso 0.501(4) 1 calc R U P A 2
H27E H 0.4694 0.4319 0.4023 0.155 Uiso 0.501(4) 1 calc R U P A 2
H27F H 0.5629 0.4654 0.3581 0.155 Uiso 0.501(4) 1 calc R U P A 2
C29A C 0.967(2) 0.608(3) 0.3788(15) 0.072(6) Uani 0.501(4) 1 d . U P A 2
H29C H 1.0027 0.5932 0.3385 0.086 Uiso 0.501(4) 1 calc R U P A 2
H29D H 0.9714 0.6830 0.3854 0.086 Uiso 0.501(4) 1 calc R U P A 2
C31A C 1.184(2) 0.557(2) 0.4343(17) 0.078(8) Uani 0.501(4) 1 d . U P A 2
H31D H 1.2054 0.6285 0.4335 0.116 Uiso 0.501(4) 1 calc R U P A 2
H31E H 1.2060 0.5229 0.3951 0.116 Uiso 0.501(4) 1 calc R U P A 2
H31F H 1.2156 0.5224 0.4708 0.116 Uiso 0.501(4) 1 calc R U P A 2
C33A C 0.467(2) 0.000(3) 0.5848(14) 0.064(6) Uani 0.501(4) 1 d . U P A 2
H33C H 0.5027 0.0157 0.6251 0.077 Uiso 0.501(4) 1 calc R U P A 2
H33D H 0.4724 -0.0752 0.5786 0.077 Uiso 0.501(4) 1 calc R U P A 2
C34A C 0.683(2) 0.054(2) 0.5280(16) 0.072(7) Uani 0.501(4) 1 d . U P A 2
H34D H 0.7020 0.0416 0.5722 0.108 Uiso 0.501(4) 1 calc R U P A 2
H34E H 0.7122 0.1196 0.5141 0.108 Uiso 0.501(4) 1 calc R U P A 2
H34F H 0.7088 -0.0009 0.5011 0.108 Uiso 0.501(4) 1 calc R U P A 2
C41A C 0.206(2) 0.054(2) 0.5118(13) 0.056(6) Uani 0.501(4) 1 d . U P A 2
H41C H 0.2221 0.1228 0.4948 0.067 Uiso 0.501(4) 1 calc R U P A 2
H41D H 0.2334 0.0042 0.4810 0.067 Uiso 0.501(4) 1 calc R U P A 2
C42A C 0.009(3) 0.105(3) 0.5797(19) 0.098(9) Uani 0.501(4) 1 d . U P A 2
H42D H -0.0063 0.1767 0.5701 0.147 Uiso 0.501(4) 1 calc R U P A 2
H42E H 0.0570 0.1014 0.6152 0.147 Uiso 0.501(4) 1 calc R U P A 2
H42F H -0.0547 0.0696 0.5913 0.147 Uiso 0.501(4) 1 calc R U P A 2
C43A C 0.046(4) 0.115(4) 0.442(2) 0.106(11) Uani 0.501(4) 1 d . U P A 2
H43D H -0.0075 0.1658 0.4512 0.159 Uiso 0.501(4) 1 calc R U P A 2
H43E H 0.0232 0.0714 0.4068 0.159 Uiso 0.501(4) 1 calc R U P A 2
H43F H 0.1089 0.1502 0.4303 0.159 Uiso 0.501(4) 1 calc R U P A 2
C53A C 0.319(3) 0.255(2) 0.8776(14) 0.064(6) Uani 0.501(4) 1 d . U P A 2
H53C H 0.3937 0.2597 0.8842 0.076 Uiso 0.501(4) 1 calc R U P A 2
H53D H 0.3035 0.2904 0.8373 0.076 Uiso 0.501(4) 1 calc R U P A 2
C54A C 0.266(2) 0.4645(16) 0.9342(16) 0.075(7) Uani 0.501(4) 1 d D U P A 2
H54D H 0.3371 0.4849 0.9281 0.112 Uiso 0.501(4) 1 calc R U P A 2
H54E H 0.2394 0.4961 0.9730 0.112 Uiso 0.501(4) 1 calc R U P A 2
H54F H 0.2250 0.4870 0.8978 0.112 Uiso 0.501(4) 1 calc R U P A 2
C57A C 0.272(2) -0.007(2) 0.9480(13) 0.061(6) Uani 0.501(4) 1 d . U P A 2
H57C H 0.3273 0.0180 0.9759 0.073 Uiso 0.501(4) 1 calc R U P A 2
H57D H 0.2071 0.0140 0.9688 0.073 Uiso 0.501(4) 1 calc R U P A 2
C58A C 0.201(3) -0.201(3) 0.892(2) 0.106(9) Uani 0.501(4) 1 d . U P A 2
H58D H 0.1305 -0.2088 0.9065 0.160 Uiso 0.501(4) 1 calc R U P A 2
H58E H 0.2288 -0.2687 0.8812 0.160 Uiso 0.501(4) 1 calc R U P A 2
H58F H 0.2035 -0.1568 0.8549 0.160 Uiso 0.501(4) 1 calc R U P A 2
Sc1A Sc 0.7823(4) 0.5218(5) 0.0999(2) 0.0458(15) Uani 0.501(4) 1 d . U P A 2
Sc2A Sc 0.7982(4) 0.5707(4) 0.3628(2) 0.0390(14) Uani 0.501(4) 1 d . U P A 2
Sc3A Sc 0.2982(4) 0.0367(4) 0.5991(2) 0.0404(14) Uani 0.501(4) 1 d . U P A 2
Sc4A Sc 0.2815(4) 0.0860(5) 0.8627(2) 0.0365(13) Uani 0.501(4) 1 d . U P A 2
Si1A Si 0.7756(7) 0.7533(9) 0.0083(5) 0.075(3) Uani 0.501(4) 1 d . U P A 2
Si2A Si 0.0665(8) 0.0418(7) 0.5077(5) 0.072(3) Uani 0.501(4) 1 d . U P A 2
Si3A Si 0.7574(7) 0.2815(9) 0.0206(5) 0.069(3) Uani 0.501(4) 1 d . U P A 2
Si4A Si 0.2582(6) 0.3268(8) 0.9411(5) 0.059(2) Uani 0.501(4) 1 d D U P A 2
Si5A Si 0.2753(8) -0.1471(10) 0.9537(5) 0.078(3) Uani 0.501(4) 1 d . U P A 2
Si7A Si 0.5653(9) 0.5652(8) 0.4541(5) 0.074(3) Uani 0.501(4) 1 d . U P A 2
Si8A Si 1.0396(8) 0.5490(7) 0.4412(5) 0.064(2) Uani 0.501(4) 1 d . U P A 2
Si9A Si 0.5395(7) 0.0601(6) 0.5212(4) 0.056(2) Uani 0.501(4) 1 d . U P A 2
O1_1 O 1.384(2) 1.046(3) 0.1826(14) 0.078(6) Uani 0.502(8) 1 d D U P B 1
C1_1 C 1.395(2) 0.980(3) 0.1275(16) 0.098(8) Uani 0.502(8) 1 d D U P B 1
H1A_1 H 1.3494 1.0015 0.0927 0.117 Uiso 0.502(8) 1 calc R U P B 1
H1B_1 H 1.3800 0.9076 0.1384 0.117 Uiso 0.502(8) 1 calc R U P B 1
C2_1 C 1.503(2) 0.992(3) 0.110(2) 0.103(8) Uani 0.502(8) 1 d D U P B 1
H2A_1 H 1.5106 0.9850 0.0631 0.123 Uiso 0.502(8) 1 calc R U P B 1
H2B_1 H 1.5451 0.9396 0.1307 0.123 Uiso 0.502(8) 1 calc R U P B 1
C3_1 C 1.534(3) 1.096(3) 0.1304(19) 0.097(9) Uani 0.502(8) 1 d D U P B 1
H3A_1 H 1.6051 1.0951 0.1469 0.116 Uiso 0.502(8) 1 calc R U P B 1
H3B_1 H 1.5306 1.1448 0.0946 0.116 Uiso 0.502(8) 1 calc R U P B 1
C4_1 C 1.462(2) 1.125(2) 0.1808(16) 0.098(8) Uani 0.502(8) 1 d D U P B 1
H4A_1 H 1.4975 1.1297 0.2222 0.118 Uiso 0.502(8) 1 calc R U P B 1
H4B_1 H 1.4305 1.1921 0.1713 0.118 Uiso 0.502(8) 1 calc R U P B 1
O1_2 O 1.148(2) 1.053(3) 0.1767(17) 0.079(6) Uani 0.502(8) 1 d D U P B 1
C1_2 C 1.094(3) 1.148(2) 0.1656(18) 0.104(8) Uani 0.502(8) 1 d D U P B 1
H1A_2 H 1.1410 1.2039 0.1540 0.124 Uiso 0.502(8) 1 calc R U P B 1
H1B_2 H 1.0532 1.1682 0.2030 0.124 Uiso 0.502(8) 1 calc R U P B 1
C2_2 C 1.027(3) 1.117(2) 0.1111(18) 0.119(9) Uani 0.502(8) 1 d D U P B 1
H2A_2 H 1.0667 1.1105 0.0713 0.143 Uiso 0.502(8) 1 calc R U P B 1
H2B_2 H 0.9706 1.1664 0.1046 0.143 Uiso 0.502(8) 1 calc R U P B 1
C3_2 C 0.989(2) 1.015(2) 0.135(2) 0.111(9) Uani 0.502(8) 1 d D U P B 1
H3A_2 H 0.9431 1.0226 0.1717 0.133 Uiso 0.502(8) 1 calc R U P B 1
H3B_2 H 0.9539 0.9760 0.1009 0.133 Uiso 0.502(8) 1 calc R U P B 1
C4_2 C 1.089(2) 0.967(2) 0.1528(18) 0.096(7) Uani 0.502(8) 1 d D U P B 1
H4A_2 H 1.0793 0.9148 0.1860 0.115 Uiso 0.502(8) 1 calc R U P B 1
H4B_2 H 1.1223 0.9358 0.1156 0.115 Uiso 0.502(8) 1 calc R U P B 1
O1_3 O 1.267(3) 1.168(2) 0.2830(16) 0.077(6) Uani 0.502(8) 1 d D U P B 1
C1_3 C 1.319(3) 1.173(2) 0.3435(15) 0.096(8) Uani 0.502(8) 1 d D U P B 1
H1A_3 H 1.3927 1.1590 0.3381 0.115 Uiso 0.502(8) 1 calc R U P B 1
H1B_3 H 1.2900 1.1218 0.3730 0.115 Uiso 0.502(8) 1 calc R U P B 1
C2_3 C 1.303(3) 1.276(2) 0.3678(14) 0.097(8) Uani 0.502(8) 1 d D U P B 1
H2A_3 H 1.3698 1.3112 0.3733 0.116 Uiso 0.502(8) 1 calc R U P B 1
H2B_3 H 1.2686 1.2735 0.4095 0.116 Uiso 0.502(8) 1 calc R U P B 1
C3_3 C 1.239(3) 1.333(2) 0.3213(16) 0.087(8) Uani 0.502(8) 1 d D U P B 1
H3A_3 H 1.1726 1.3522 0.3407 0.104 Uiso 0.502(8) 1 calc R U P B 1
H3B_3 H 1.2740 1.3969 0.3078 0.104 Uiso 0.502(8) 1 calc R U P B 1
C4_3 C 1.223(3) 1.266(2) 0.2669(14) 0.092(7) Uani 0.502(8) 1 d D U P B 1
H4A_3 H 1.1488 1.2581 0.2582 0.111 Uiso 0.502(8) 1 calc R U P B 1
H4B_3 H 1.2559 1.2945 0.2286 0.111 Uiso 0.502(8) 1 calc R U P B 1
O1_4 O 1.260(2) 0.9414(19) 0.2858(13) 0.072(6) Uani 0.502(8) 1 d D U P B 1
C1_4 C 1.216(3) 0.847(2) 0.2630(12) 0.098(8) Uani 0.502(8) 1 d D U P B 1
H1A_4 H 1.2500 0.8252 0.2232 0.117 Uiso 0.502(8) 1 calc R U P B 1
H1B_4 H 1.1422 0.8548 0.2548 0.117 Uiso 0.502(8) 1 calc R U P B 1
C2_4 C 1.234(4) 0.7708(19) 0.3141(13) 0.092(8) Uani 0.502(8) 1 d D U P B 1
H2A_4 H 1.1730 0.7273 0.3204 0.110 Uiso 0.502(8) 1 calc R U P B 1
H2B_4 H 1.2930 0.7264 0.3036 0.110 Uiso 0.502(8) 1 calc R U P B 1
C3_4 C 1.256(3) 0.832(2) 0.3717(11) 0.091(8) Uani 0.502(8) 1 d D U P B 1
H3A_4 H 1.3015 0.7950 0.4010 0.109 Uiso 0.502(8) 1 calc R U P B 1
H3B_4 H 1.1917 0.8493 0.3943 0.109 Uiso 0.502(8) 1 calc R U P B 1
C4_4 C 1.306(3) 0.927(2) 0.3478(13) 0.100(7) Uani 0.502(8) 1 d D U P B 1
H4A_4 H 1.2924 0.9855 0.3761 0.120 Uiso 0.502(8) 1 calc R U P B 1
H4B_4 H 1.3808 0.9170 0.3442 0.120 Uiso 0.502(8) 1 calc R U P B 1
O1_5 O -0.241(2) 0.6667(19) 0.6755(12) 0.074(5) Uani 0.571(8) 1 d D U P C 1
C1_5 C -0.283(3) 0.761(2) 0.6998(11) 0.104(7) Uani 0.571(8) 1 d D U P C 1
H1A_5 H -0.2465 0.7829 0.7386 0.125 Uiso 0.571(8) 1 calc R U P C 1
H1B_5 H -0.3566 0.7524 0.7100 0.125 Uiso 0.571(8) 1 calc R U P C 1
C2_5 C -0.269(4) 0.8360(19) 0.6483(14) 0.123(9) Uani 0.571(8) 1 d D U P C 1
H2A_5 H -0.2117 0.8825 0.6580 0.148 Uiso 0.571(8) 1 calc R U P C 1
H2B_5 H -0.3321 0.8774 0.6426 0.148 Uiso 0.571(8) 1 calc R U P C 1
C3_5 C -0.248(3) 0.775(2) 0.5901(11) 0.113(9) Uani 0.571(8) 1 d D U P C 1
H3A_5 H -0.3116 0.7496 0.5701 0.136 Uiso 0.571(8) 1 calc R U P C 1
H3B_5 H -0.2082 0.8146 0.5587 0.136 Uiso 0.571(8) 1 calc R U P C 1
C4_5 C -0.187(3) 0.690(2) 0.6172(13) 0.112(7) Uani 0.571(8) 1 d D U P C 1
H4A_5 H -0.1859 0.6298 0.5883 0.135 Uiso 0.571(8) 1 calc R U P C 1
H4B_5 H -0.1156 0.7112 0.6259 0.135 Uiso 0.571(8) 1 calc R U P C 1
O1_6 O -0.231(2) 0.4359(17) 0.6787(12) 0.072(5) Uani 0.571(8) 1 d D U P C 1
C1_6 C -0.180(3) 0.4340(18) 0.6176(12) 0.096(7) Uani 0.571(8) 1 d D U P C 1
H1A_6 H -0.1092 0.4599 0.6213 0.115 Uiso 0.571(8) 1 calc R U P C 1
H1B_6 H -0.2174 0.4765 0.5863 0.115 Uiso 0.571(8) 1 calc R U P C 1
C2_6 C -0.181(3) 0.327(2) 0.5986(16) 0.112(9) Uani 0.571(8) 1 d D U P C 1
H2A_6 H -0.1166 0.2924 0.6115 0.134 Uiso 0.571(8) 1 calc R U P C 1
H2B_6 H -0.1892 0.3200 0.5521 0.134 Uiso 0.571(8) 1 calc R U P C 1
C3_6 C -0.271(3) 0.281(2) 0.6327(16) 0.112(9) Uani 0.571(8) 1 d D U P C 1
H3A_6 H -0.3333 0.2870 0.6067 0.134 Uiso 0.571(8) 1 calc R U P C 1
H3B_6 H -0.2584 0.2075 0.6417 0.134 Uiso 0.571(8) 1 calc R U P C 1
C4_6 C -0.281(2) 0.339(2) 0.6923(12) 0.090(7) Uani 0.571(8) 1 d D U P C 1
H4A_6 H -0.3536 0.3495 0.7032 0.108 Uiso 0.571(8) 1 calc R U P C 1
H4B_6 H -0.2466 0.3034 0.7279 0.108 Uiso 0.571(8) 1 calc R U P C 1
O1_7 O -0.1164(18) 0.562(2) 0.7824(12) 0.075(5) Uani 0.571(8) 1 d D U P C 1
C1_7 C -0.109(2) 0.610(3) 0.8442(12) 0.102(7) Uani 0.571(8) 1 d D U P C 1
H1A_7 H -0.1629 0.5838 0.8727 0.123 Uiso 0.571(8) 1 calc R U P C 1
H1B_7 H -0.1162 0.6849 0.8405 0.123 Uiso 0.571(8) 1 calc R U P C 1
C2_7 C -0.007(2) 0.584(3) 0.8696(12) 0.098(8) Uani 0.571(8) 1 d D U P C 1
H2A_7 H -0.0136 0.5380 0.9067 0.118 Uiso 0.571(8) 1 calc R U P C 1
H2B_7 H 0.0295 0.6466 0.8830 0.118 Uiso 0.571(8) 1 calc R U P C 1
C3_7 C 0.0492(17) 0.532(3) 0.8174(13) 0.095(7) Uani 0.571(8) 1 d D U P C 1
H3A_7 H 0.1000 0.5791 0.7985 0.114 Uiso 0.571(8) 1 calc R U P C 1
H3B_7 H 0.0857 0.4712 0.8339 0.114 Uiso 0.571(8) 1 calc R U P C 1
C4_7 C -0.0265(19) 0.501(2) 0.7694(12) 0.095(7) Uani 0.571(8) 1 d D U P C 1
H4A_7 H -0.0007 0.5148 0.7261 0.114 Uiso 0.571(8) 1 calc R U P C 1
H4B_7 H -0.0424 0.4273 0.7732 0.114 Uiso 0.571(8) 1 calc R U P C 1
O1_8 O -0.3556(17) 0.552(2) 0.7818(12) 0.069(5) Uani 0.571(8) 1 d D U P C 1
C1_8 C -0.382(2) 0.464(2) 0.8202(15) 0.109(7) Uani 0.571(8) 1 d D U P C 1
H1A_8 H -0.3208 0.4388 0.8434 0.131 Uiso 0.571(8) 1 calc R U P C 1
H1B_8 H -0.4087 0.4081 0.7934 0.131 Uiso 0.571(8) 1 calc R U P C 1
C2_8 C -0.459(2) 0.500(2) 0.8645(14) 0.103(8) Uani 0.571(8) 1 d D U P C 1
H2A_8 H -0.4279 0.5251 0.9043 0.124 Uiso 0.571(8) 1 calc R U P C 1
H2B_8 H -0.5084 0.4446 0.8748 0.124 Uiso 0.571(8) 1 calc R U P C 1
C3_8 C -0.5112(19) 0.586(2) 0.8283(17) 0.102(8) Uani 0.571(8) 1 d D U P C 1
H3A_8 H -0.5594 0.5593 0.7961 0.122 Uiso 0.571(8) 1 calc R U P C 1
H3B_8 H -0.5478 0.6329 0.8573 0.122 Uiso 0.571(8) 1 calc R U P C 1
C4_8 C -0.4214(19) 0.6365(18) 0.7985(14) 0.090(7) Uani 0.571(8) 1 d D U P C 1
H4A_8 H -0.4419 0.6756 0.7603 0.108 Uiso 0.571(8) 1 calc R U P C 1
H4B_8 H -0.3871 0.6832 0.8287 0.108 Uiso 0.571(8) 1 calc R U P C 1
O1_9 O 1.145(2) 1.060(2) 0.1789(15) 0.071(6) Uani 0.498(8) 1 d D U P B 2
C1_9 C 1.046(2) 1.021(3) 0.1982(13) 0.097(7) Uani 0.498(8) 1 d D U P B 2
H1A_9 H 1.0266 1.0491 0.2401 0.116 Uiso 0.498(8) 1 calc R U P B 2
H1B_9 H 1.0468 0.9456 0.2006 0.116 Uiso 0.498(8) 1 calc R U P B 2
C2_9 C 0.9758(18) 1.057(3) 0.1477(14) 0.096(8) Uani 0.498(8) 1 d D U P B 2
H2A_9 H 0.9505 1.1270 0.1568 0.115 Uiso 0.498(8) 1 calc R U P B 2
H2B_9 H 0.9168 1.0105 0.1428 0.115 Uiso 0.498(8) 1 calc R U P B 2
C3_9 C 1.042(2) 1.056(3) 0.0896(11) 0.095(8) Uani 0.498(8) 1 d D U P B 2
H3A_9 H 1.0519 0.9859 0.0732 0.114 Uiso 0.498(8) 1 calc R U P B 2
H3B_9 H 1.0136 1.0997 0.0555 0.114 Uiso 0.498(8) 1 calc R U P B 2
C4_9 C 1.140(2) 1.100(3) 0.1150(14) 0.096(8) Uani 0.498(8) 1 d D U P B 2
H4A_9 H 1.1992 1.0764 0.0897 0.116 Uiso 0.498(8) 1 calc R U P B 2
H4B_9 H 1.1383 1.1753 0.1151 0.116 Uiso 0.498(8) 1 calc R U P B 2
O1_10 O 1.3771(19) 1.049(3) 0.1758(13) 0.074(6) Uani 0.498(8) 1 d D U P B 2
C1_10 C 1.471(2) 1.003(3) 0.1983(13) 0.093(7) Uani 0.498(8) 1 d D U P B 2
H1A_10 H 1.4632 0.9278 0.2014 0.112 Uiso 0.498(8) 1 calc R U P B 2
H1B_10 H 1.4898 1.0302 0.2405 0.112 Uiso 0.498(8) 1 calc R U P B 2
C2_10 C 1.5491(18) 1.030(3) 0.1504(13) 0.093(8) Uani 0.498(8) 1 d D U P B 2
H2A_10 H 1.5982 0.9736 0.1444 0.112 Uiso 0.498(8) 1 calc R U P B 2
H2B_10 H 1.5871 1.0924 0.1634 0.112 Uiso 0.498(8) 1 calc R U P B 2
C3_10 C 1.489(2) 1.049(3) 0.0912(11) 0.094(8) Uani 0.498(8) 1 d D U P B 2
H3A_10 H 1.5272 1.0944 0.0618 0.113 Uiso 0.498(8) 1 calc R U P B 2
H3B_10 H 1.4730 0.9842 0.0693 0.113 Uiso 0.498(8) 1 calc R U P B 2
C4_10 C 1.395(2) 1.100(3) 0.1153(13) 0.094(7) Uani 0.498(8) 1 d D U P B 2
H4A_10 H 1.4065 1.1739 0.1212 0.113 Uiso 0.498(8) 1 calc R U P B 2
H4B_10 H 1.3374 1.0890 0.0859 0.113 Uiso 0.498(8) 1 calc R U P B 2
O1_11 O 1.260(2) 0.929(2) 0.2779(14) 0.074(6) Uani 0.498(8) 1 d D U P B 2
C1_11 C 1.3477(19) 0.865(2) 0.2935(15) 0.081(7) Uani 0.498(8) 1 d D U P B 2
H1A_11 H 1.3991 0.9038 0.3180 0.097 Uiso 0.498(8) 1 calc R U P B 2
H1B_11 H 1.3802 0.8377 0.2545 0.097 Uiso 0.498(8) 1 calc R U P B 2
C2_11 C 1.304(2) 0.781(2) 0.3319(19) 0.096(8) Uani 0.498(8) 1 d D U P B 2
H2A_11 H 1.3508 0.7635 0.3673 0.115 Uiso 0.498(8) 1 calc R U P B 2
H2B_11 H 1.2938 0.7193 0.3055 0.115 Uiso 0.498(8) 1 calc R U P B 2
C3_11 C 1.205(3) 0.818(3) 0.3570(19) 0.097(9) Uani 0.498(8) 1 d D U P B 2
H3A_11 H 1.1495 0.7696 0.3457 0.116 Uiso 0.498(8) 1 calc R U P B 2
H3B_11 H 1.2079 0.8239 0.4038 0.116 Uiso 0.498(8) 1 calc R U P B 2
C4_11 C 1.186(2) 0.918(2) 0.3287(17) 0.106(8) Uani 0.498(8) 1 d D U P B 2
H4A_11 H 1.1151 0.9210 0.3115 0.127 Uiso 0.498(8) 1 calc R U P B 2
H4B_11 H 1.1943 0.9726 0.3605 0.127 Uiso 0.498(8) 1 calc R U P B 2
O1_12 O 1.267(3) 1.172(2) 0.2840(16) 0.076(6) Uani 0.498(8) 1 d D U P B 2
C1_12 C 1.358(2) 1.235(2) 0.2930(19) 0.105(8) Uani 0.498(8) 1 d D U P B 2
H1A_12 H 1.3959 1.2436 0.2528 0.126 Uiso 0.498(8) 1 calc R U P B 2
H1B_12 H 1.4039 1.2054 0.3255 0.126 Uiso 0.498(8) 1 calc R U P B 2
C2_12 C 1.312(3) 1.3344(19) 0.3151(17) 0.105(8) Uani 0.498(8) 1 d D U P B 2
H2A_12 H 1.3628 1.3780 0.3372 0.126 Uiso 0.498(8) 1 calc R U P B 2
H2B_12 H 1.2805 1.3730 0.2798 0.126 Uiso 0.498(8) 1 calc R U P B 2
C3_12 C 1.234(3) 1.291(3) 0.3597(16) 0.104(8) Uani 0.498(8) 1 d D U P B 2
H3A_12 H 1.2660 1.2528 0.3951 0.125 Uiso 0.498(8) 1 calc R U P B 2
H3B_12 H 1.1884 1.3446 0.3769 0.125 Uiso 0.498(8) 1 calc R U P B 2
C4_12 C 1.180(2) 1.222(3) 0.3144(18) 0.100(8) Uani 0.498(8) 1 d D U P B 2
H4A_12 H 1.1357 1.1725 0.3367 0.120 Uiso 0.498(8) 1 calc R U P B 2
H4B_12 H 1.1387 1.2612 0.2834 0.120 Uiso 0.498(8) 1 calc R U P B 2
O1_13 O -0.351(2) 0.543(3) 0.7869(17) 0.076(7) Uani 0.429(8) 1 d D U P C 2
C1_13 C -0.364(2) 0.592(4) 0.8475(16) 0.102(8) Uani 0.429(8) 1 d D U P C 2
H1A_13 H -0.3602 0.6670 0.8431 0.123 Uiso 0.429(8) 1 calc R U P C 2
H1B_13 H -0.3100 0.5693 0.8773 0.123 Uiso 0.429(8) 1 calc R U P C 2
C2_13 C -0.465(3) 0.561(4) 0.8711(14) 0.098(9) Uani 0.429(8) 1 d D U P C 2
H2A_13 H -0.5022 0.6207 0.8885 0.117 Uiso 0.429(8) 1 calc R U P C 2
H2B_13 H -0.4585 0.5089 0.9049 0.117 Uiso 0.429(8) 1 calc R U P C 2
C3_13 C -0.521(2) 0.518(4) 0.8153(15) 0.100(9) Uani 0.429(8) 1 d D U P C 2
H3A_13 H -0.5436 0.4468 0.8243 0.120 Uiso 0.429(8) 1 calc R U P C 2
H3B_13 H -0.5825 0.5594 0.8058 0.120 Uiso 0.429(8) 1 calc R U P C 2
C4_13 C -0.450(3) 0.519(3) 0.7611(12) 0.093(8) Uani 0.429(8) 1 d D U P C 2
H4A_13 H -0.4489 0.4519 0.7397 0.112 Uiso 0.429(8) 1 calc R U P C 2
H4B_13 H -0.4710 0.5718 0.7298 0.112 Uiso 0.429(8) 1 calc R U P C 2
O1_14 O -0.120(3) 0.551(3) 0.7818(16) 0.079(7) Uani 0.429(8) 1 d D U P C 2
C1_14 C -0.102(3) 0.483(3) 0.8347(19) 0.107(9) Uani 0.429(8) 1 d D U P C 2
H1A_14 H -0.0918 0.4116 0.8194 0.128 Uiso 0.429(8) 1 calc R U P C 2
H1B_14 H -0.1598 0.4836 0.8645 0.128 Uiso 0.429(8) 1 calc R U P C 2
C2_14 C -0.008(3) 0.520(3) 0.866(2) 0.110(10) Uani 0.429(8) 1 d D U P C 2
H2A_14 H 0.0514 0.4768 0.8551 0.132 Uiso 0.429(8) 1 calc R U P C 2
H2B_14 H -0.0162 0.5207 0.9128 0.132 Uiso 0.429(8) 1 calc R U P C 2
C3_14 C 0.006(3) 0.626(3) 0.8412(18) 0.112(10) Uani 0.429(8) 1 d D U P C 2
H3A_14 H 0.0788 0.6451 0.8410 0.135 Uiso 0.429(8) 1 calc R U P C 2
H3B_14 H -0.0323 0.6756 0.8675 0.135 Uiso 0.429(8) 1 calc R U P C 2
C4_14 C -0.036(3) 0.623(3) 0.7753(15) 0.099(8) Uani 0.429(8) 1 d D U P C 2
H4A_14 H -0.0604 0.6915 0.7619 0.119 Uiso 0.429(8) 1 calc R U P C 2
H4B_14 H 0.0157 0.5985 0.7447 0.119 Uiso 0.429(8) 1 calc R U P C 2
O1_15 O -0.237(3) 0.436(2) 0.6779(18) 0.085(7) Uani 0.429(8) 1 d D U P C 2
C1_15 C -0.165(3) 0.354(3) 0.6917(19) 0.110(9) Uani 0.429(8) 1 d D U P C 2
H1A_15 H -0.1676 0.3346 0.7370 0.132 Uiso 0.429(8) 1 calc R U P C 2
H1B_15 H -0.0942 0.3749 0.6810 0.132 Uiso 0.429(8) 1 calc R U P C 2
C2_15 C -0.200(4) 0.268(2) 0.6500(17) 0.100(9) Uani 0.429(8) 1 d D U P C 2
H2A_15 H -0.1418 0.2249 0.6364 0.120 Uiso 0.429(8) 1 calc R U P C 2
H2B_15 H -0.2507 0.2244 0.6721 0.120 Uiso 0.429(8) 1 calc R U P C 2
C3_15 C -0.247(4) 0.322(3) 0.5946(15) 0.100(9) Uani 0.429(8) 1 d D U P C 2
H3A_15 H -0.1949 0.3503 0.5658 0.120 Uiso 0.429(8) 1 calc R U P C 2
H3B_15 H -0.2935 0.2763 0.5703 0.120 Uiso 0.429(8) 1 calc R U P C 2
C4_15 C -0.305(3) 0.404(3) 0.627(2) 0.111(9) Uani 0.429(8) 1 d D U P C 2
H4A_15 H -0.3192 0.4616 0.5978 0.133 Uiso 0.429(8) 1 calc R U P C 2
H4B_15 H -0.3704 0.3780 0.6441 0.133 Uiso 0.429(8) 1 calc R U P C 2
O1_16 O -0.238(3) 0.677(2) 0.6808(16) 0.071(6) Uani 0.429(8) 1 d D U P C 2
C1_16 C -0.152(2) 0.743(2) 0.6671(17) 0.080(7) Uani 0.429(8) 1 d D U P C 2
H1A_16 H -0.1050 0.7101 0.6364 0.096 Uiso 0.429(8) 1 calc R U P C 2
H1B_16 H -0.1137 0.7597 0.7063 0.096 Uiso 0.429(8) 1 calc R U P C 2
C2_16 C -0.200(3) 0.835(2) 0.6396(19) 0.089(8) Uani 0.429(8) 1 d D U P C 2
H2A_16 H -0.1521 0.8708 0.6106 0.107 Uiso 0.429(8) 1 calc R U P C 2
H2B_16 H -0.2216 0.8831 0.6732 0.107 Uiso 0.429(8) 1 calc R U P C 2
C3_16 C -0.290(3) 0.793(3) 0.604(2) 0.104(10) Uani 0.429(8) 1 d D U P C 2
H3A_16 H -0.3483 0.8412 0.6065 0.125 Uiso 0.429(8) 1 calc R U P C 2
H3B_16 H -0.2725 0.7828 0.5587 0.125 Uiso 0.429(8) 1 calc R U P C 2
C4_16 C -0.316(3) 0.696(3) 0.634(2) 0.101(8) Uani 0.429(8) 1 d D U P C 2
H4A_16 H -0.3846 0.6999 0.6539 0.122 Uiso 0.429(8) 1 calc R U P C 2
H4B_16 H -0.3175 0.6403 0.6018 0.122 Uiso 0.429(8) 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2 Si1A 1.73(2) . ?
C2 Si1 1.88(2) . ?
C3 Si1A 1.917(18) . ?
C3 Si1 1.925(17) . ?
C5 Si2 1.861(14) . ?
C5 Sc1A 2.185(15) . ?
C5 Sc1 2.344(14) . ?
C6 Si2 1.867(16) . ?
C7 Si2 1.817(19) . ?
C8 Si2 1.873(18) . ?
C11 Si3 1.76(2) . ?
C11 Si3A 1.86(2) . ?
C12 Si3 1.872(19) . ?
C12 Si3A 1.895(18) . ?
C13 Si4 1.914(14) . ?
C13 Sc1 2.169(14) . ?
C13 Sc1A 2.288(14) . ?
C14 Si4 1.834(16) . ?
C15 Si4 1.84(2) . ?
C16 Si4 1.896(17) . ?
C17 Si5 1.891(15) . ?
C17 Sc2 2.190(14) . ?
C17 Sc2A 2.325(14) . ?
C18 Si5 1.845(18) . ?
C19 Si5 1.832(19) . ?
C20 Si5 1.889(17) . ?
C21 Si6 1.882(18) . ?
C21 Sc2A 2.230(17) . ?
C21 Li1 2.28(3) . ?
C21 Sc2 2.348(17) . ?
C22 Si6 1.826(18) . ?
C23 Si6 1.837(18) . ?
C24 Si6 1.840(16) . ?
C26 Si7A 1.79(2) . ?
C26 Si7 1.91(2) . ?
C28 Si7A 1.878(19) . ?
C28 Si7 1.879(19) . ?
C30 Si8 1.75(2) . ?
C30 Si8A 1.84(2) . ?
C32 Si8 1.898(19) . ?
C32 Si8A 1.930(19) . ?
C35 Si9 1.741(19) . ?
C35 Si9A 1.87(2) . ?
C36 Si9 1.879(19) . ?
C36 Si9A 1.898(18) . ?
C37 Si10 1.875(14) . ?
C37 Sc3 2.196(14) . ?
C37 Sc3A 2.328(14) . ?
C38 Si10 1.89(2) . ?
C39 Si10 1.861(17) . ?
C40 Si10 1.847(17) . ?
C44 Si2A 1.87(2) . ?
C44 Si11 1.885(18) . ?
C45 Si12 1.873(14) . ?
C45 Sc3A 2.230(15) . ?
C45 Sc3 2.328(14) . ?
C46 Si12 1.807(18) . ?
C47 Si12 1.925(16) . ?
C48 Si12 1.806(19) . ?
C49 Si13 1.888(14) . ?
C49 Sc4 2.171(14) . ?
C49 Sc4A 2.291(14) . ?
C50 Si13 1.869(18) . ?
C51 Si13 1.837(18) . ?
C52 Si13 1.871(16) . ?
C55 Si14 1.885(18) . ?
C55 Si4A 1.943(18) . ?
C56 Si14 1.70(2) . ?
C56 Si4A 1.83(2) . ?
C59 Si5A 1.72(2) . ?
C59 Si15 1.86(2) . ?
C60 Si5A 1.907(19) . ?
C60 Si15 1.913(19) . ?
C61 Si16 1.866(14) . ?
C61 Sc4A 2.206(13) . ?
C61 Sc4 2.337(13) . ?
C62 Si16 1.906(16) . ?
C63 Si16 1.790(17) . ?
C64 Si16 1.836(18) . ?
Li1 Sc1A 2.79(2) . ?
Li1 Sc1 2.80(2) . ?
Li1 Sc2 2.82(2) . ?
Li1 Sc2A 2.83(2) . ?
Li2 O1_1 1.82(3) . ?
Li2 O1_10 1.83(3) . ?
Li2 O1_3 1.87(4) . ?
Li2 O1_4 1.89(4) . ?
Li2 O1_12 1.92(4) . ?
Li2 O1_2 1.92(4) . ?
Li2 O1_11 1.94(4) . ?
Li2 O1_9 1.94(4) . ?
Li3 Sc3 2.80(2) . ?
Li3 Sc3A 2.81(2) . ?
Li3 Sc4 2.82(2) . ?
Li3 Sc4A 2.83(2) . ?
Li4 O1_14 1.82(4) . ?
Li4 O1_5 1.86(3) . ?
Li4 O1_7 1.86(3) . ?
Li4 O1_16 1.90(4) . ?
Li4 O1_6 1.91(3) . ?
Li4 O1_15 1.92(4) . ?
Li4 O1_8 1.96(3) . ?
Li4 O1_13 1.98(4) . ?
C1 Si1 1.84(3) . ?
C1 Sc1 2.27(3) . ?
C4 Si1 1.82(3) . ?
C9 Si3 1.80(3) . ?
C9 Sc1 2.24(3) . ?
C10 Si3 1.86(4) . ?
C25 Si7 1.78(3) . ?
C25 Sc2 2.29(3) . ?
C27 Si7 1.88(3) . ?
C29 Si8 1.87(3) . ?
C29 Sc2 2.22(3) . ?
C31 Si8 1.79(2) . ?
C33 Si9 1.88(3) . ?
C33 Sc3 2.20(3) . ?
C34 Si9 1.82(2) . ?
C41 Si11 1.81(2) . ?
C41 Sc3 2.30(3) . ?
C42 Si11 1.82(2) . ?
C43 Si11 1.81(4) . ?
C53 Si14 1.87(3) . ?
C53 Sc4 2.20(3) . ?
C54 Si14 1.92(4) . ?
C57 Si15 1.83(3) . ?
C57 Sc4 2.23(3) . ?
C58 Si15 1.81(2) . ?
C1A Si1A 1.82(3) . ?
C1A Sc1A 2.24(3) . ?
C4A Si1A 1.81(4) . ?
C9A Si3A 1.77(3) . ?
C9A Sc1A 2.32(3) . ?
C10A Si3A 1.97(4) . ?
C25A Si7A 1.81(3) . ?
C25A Sc2A 2.22(3) . ?
C27A Si7A 1.90(4) . ?
C29A Si8A 1.80(3) . ?
C29A Sc2A 2.29(3) . ?
C31A Si8A 1.90(3) . ?
C33A Si9A 1.82(3) . ?
C33A Sc3A 2.29(3) . ?
C34A Si9A 1.88(3) . ?
C41A Si2A 1.83(3) . ?
C41A Sc3A 2.21(3) . ?
C42A Si2A 1.89(4) . ?
C43A Si2A 1.71(4) . ?
C53A Si4A 1.82(3) . ?
C53A Sc4A 2.28(3) . ?
C54A Si4A 1.81(2) . ?
C57A Si5A 1.84(3) . ?
C57A Sc4A 2.17(3) . ?
C58A Si5A 1.77(4) . ?
O1_1 C4_1 1.452(18) . ?
O1_1 C1_1 1.455(18) . ?
C1_1 C2_1 1.464(18) . ?
C2_1 C3_1 1.486(18) . ?
C3_1 C4_1 1.475(18) . ?
O1_2 C1_2 1.450(19) . ?
O1_2 C4_2 1.451(18) . ?
C1_2 C2_2 1.495(19) . ?
C2_2 C3_2 1.513(19) . ?
C3_2 C4_2 1.498(18) . ?
O1_3 C4_3 1.442(18) . ?
O1_3 C1_3 1.443(18) . ?
C1_3 C2_3 1.461(18) . ?
C2_3 C3_3 1.493(18) . ?
C3_3 C4_3 1.462(18) . ?
O1_4 C1_4 1.441(18) . ?
O1_4 C4_4 1.455(18) . ?
C1_4 C2_4 1.486(18) . ?
C2_4 C3_4 1.484(18) . ?
C3_4 C4_4 1.484(18) . ?
O1_5 C1_5 1.447(18) . ?
O1_5 C4_5 1.451(18) . ?
C1_5 C2_5 1.476(18) . ?
C2_5 C3_5 1.493(18) . ?
C3_5 C4_5 1.487(18) . ?
O1_6 C1_6 1.452(18) . ?
O1_6 C4_6 1.453(18) . ?
C1_6 C2_6 1.461(18) . ?
C2_6 C3_6 1.501(18) . ?
C3_6 C4_6 1.477(18) . ?
O1_7 C1_7 1.447(18) . ?
O1_7 C4_7 1.449(18) . ?
C1_7 C2_7 1.472(18) . ?
C2_7 C3_7 1.491(18) . ?
C3_7 C4_7 1.471(17) . ?
O1_8 C1_8 1.444(18) . ?
O1_8 C4_8 1.448(17) . ?
C1_8 C2_8 1.460(18) . ?
C2_8 C3_8 1.522(18) . ?
C3_8 C4_8 1.488(18) . ?
O1_9 C4_9 1.444(18) . ?
O1_9 C1_9 1.445(18) . ?
C1_9 C2_9 1.487(18) . ?
C2_9 C3_9 1.504(18) . ?
C3_9 C4_9 1.498(19) . ?
O1_10 C1_10 1.449(18) . ?
O1_10 C4_10 1.454(18) . ?
C1_10 C2_10 1.483(18) . ?
C2_10 C3_10 1.492(18) . ?
C3_10 C4_10 1.487(18) . ?
O1_11 C4_11 1.454(18) . ?
O1_11 C1_11 1.459(18) . ?
C1_11 C2_11 1.477(18) . ?
C2_11 C3_11 1.486(18) . ?
C3_11 C4_11 1.456(18) . ?
O1_12 C1_12 1.460(19) . ?
O1_12 C4_12 1.462(18) . ?
C1_12 C2_12 1.506(19) . ?
C2_12 C3_12 1.501(19) . ?
C3_12 C4_12 1.491(19) . ?
O1_13 C1_13 1.437(18) . ?
O1_13 C4_13 1.437(19) . ?
C1_13 C2_13 1.473(18) . ?
C2_13 C3_13 1.495(18) . ?
C3_13 C4_13 1.477(18) . ?
O1_14 C1_14 1.452(18) . ?
O1_14 C4_14 1.455(19) . ?
C1_14 C2_14 1.476(19) . ?
C2_14 C3_14 1.489(19) . ?
C3_14 C4_14 1.491(19) . ?
O1_15 C1_15 1.451(19) . ?
O1_15 C4_15 1.454(19) . ?
C1_15 C2_15 1.501(19) . ?
C2_15 C3_15 1.501(19) . ?
C3_15 C4_15 1.480(19) . ?
O1_16 C4_16 1.444(19) . ?
O1_16 C1_16 1.450(19) . ?
C1_16 C2_16 1.479(18) . ?
C2_16 C3_16 1.502(19) . ?
C3_16 C4_16 1.461(18) . ?

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 C5 Sc1A 114.9(7) . . ?
Si2 C5 Sc1 132.4(7) . . ?
Si4 C13 Sc1 112.8(7) . . ?
Si4 C13 Sc1A 131.4(7) . . ?
Si5 C17 Sc2 113.2(6) . . ?
Si5 C17 Sc2A 130.8(7) . . ?
Si6 C21 Sc2A 111.6(8) . . ?
Si6 C21 Li1 138.2(10) . . ?
Sc2A C21 Li1 77.6(8) . . ?
Si6 C21 Sc2 129.4(8) . . ?
Li1 C21 Sc2 75.2(8) . . ?
Si10 C37 Sc3 113.6(6) . . ?
Si10 C37 Sc3A 131.2(6) . . ?
Si12 C45 Sc3A 112.7(6) . . ?
Si12 C45 Sc3 131.2(7) . . ?
Si13 C49 Sc4 113.7(7) . . ?
Si13 C49 Sc4A 131.9(7) . . ?
Si16 C61 Sc4A 114.9(7) . . ?
Si16 C61 Sc4 132.5(7) . . ?
C7 Si2 C5 113.8(9) . . ?
C7 Si2 C6 106.1(9) . . ?
C5 Si2 C6 109.8(6) . . ?
C7 Si2 C8 109.0(10) . . ?
C5 Si2 C8 109.7(8) . . ?
C6 Si2 C8 108.2(9) . . ?
C14 Si4 C15 111.0(10) . . ?
C14 Si4 C16 108.2(9) . . ?
C15 Si4 C16 102.7(10) . . ?
C14 Si4 C13 109.7(7) . . ?
C15 Si4 C13 113.6(9) . . ?
C16 Si4 C13 111.3(8) . . ?
C19 Si5 C18 107.0(10) . . ?
C19 Si5 C20 107.1(10) . . ?
C18 Si5 C20 107.7(9) . . ?
C19 Si5 C17 113.3(8) . . ?
C18 Si5 C17 113.1(9) . . ?
C20 Si5 C17 108.3(7) . . ?
C22 Si6 C23 106.0(10) . . ?
C22 Si6 C24 107.3(9) . . ?
C23 Si6 C24 108.6(9) . . ?
C22 Si6 C21 111.8(9) . . ?
C23 Si6 C21 110.3(8) . . ?
C24 Si6 C21 112.5(7) . . ?
C40 Si10 C39 108.4(9) . . ?
C40 Si10 C37 109.9(7) . . ?
C39 Si10 C37 111.4(7) . . ?
C40 Si10 C38 108.6(10) . . ?
C39 Si10 C38 106.7(10) . . ?
C37 Si10 C38 111.8(9) . . ?
C48 Si12 C46 110.1(11) . . ?
C48 Si12 C45 110.7(9) . . ?
C46 Si12 C45 112.0(8) . . ?
C48 Si12 C47 107.2(9) . . ?
C46 Si12 C47 107.6(9) . . ?
C45 Si12 C47 109.0(6) . . ?
C51 Si13 C50 105.0(10) . . ?
C51 Si13 C52 108.8(9) . . ?
C50 Si13 C52 108.4(9) . . ?
C51 Si13 C49 113.8(8) . . ?
C50 Si13 C49 112.0(8) . . ?
C52 Si13 C49 108.7(7) . . ?
C63 Si16 C64 108.1(10) . . ?
C63 Si16 C61 113.6(9) . . ?
C64 Si16 C61 112.1(8) . . ?
C63 Si16 C62 107.6(8) . . ?
C64 Si16 C62 105.9(9) . . ?
C61 Si16 C62 109.0(6) . . ?
C21 Li1 Sc1A 138.4(11) . . ?
C21 Li1 Sc1 118.9(10) . . ?
C21 Li1 Sc2 53.5(6) . . ?
Sc1 Li1 Sc2 165.7(10) . . ?
C21 Li1 Sc2A 50.4(6) . . ?
Sc1A Li1 Sc2A 166.1(10) . . ?
O1_1 Li2 O1_3 113(2) . . ?
O1_1 Li2 O1_4 110.0(19) . . ?
O1_3 Li2 O1_4 104(2) . . ?
O1_10 Li2 O1_12 114(2) . . ?
O1_1 Li2 O1_2 111(2) . . ?
O1_3 Li2 O1_2 110.4(19) . . ?
O1_4 Li2 O1_2 107.9(19) . . ?
O1_10 Li2 O1_11 109.9(19) . . ?
O1_12 Li2 O1_11 112(2) . . ?
O1_10 Li2 O1_9 108(2) . . ?
O1_12 Li2 O1_9 106.9(19) . . ?
O1_11 Li2 O1_9 106.0(19) . . ?
Sc3 Li3 Sc4 165.3(9) . . ?
Sc3A Li3 Sc4A 166.5(9) . . ?
O1_5 Li4 O1_7 112.9(19) . . ?
O1_14 Li4 O1_16 113(2) . . ?
O1_5 Li4 O1_6 106.7(18) . . ?
O1_7 Li4 O1_6 111.6(18) . . ?
O1_14 Li4 O1_15 110(2) . . ?
O1_16 Li4 O1_15 111(2) . . ?
O1_5 Li4 O1_8 108.0(17) . . ?
O1_7 Li4 O1_8 110.2(18) . . ?
O1_6 Li4 O1_8 107.1(18) . . ?
O1_14 Li4 O1_13 106(2) . . ?
O1_16 Li4 O1_13 111(2) . . ?
O1_15 Li4 O1_13 104(2) . . ?
Si1 C1 Sc1 119.7(15) . . ?
Si3 C9 Sc1 125.5(16) . . ?
Si7 C25 Sc2 121.7(18) . . ?
Si8 C29 Sc2 123.3(14) . . ?
Si9 C33 Sc3 125.0(15) . . ?
Si11 C41 Sc3 118.9(15) . . ?
Si14 C53 Sc4 124.7(14) . . ?
Si15 C57 Sc4 122.9(17) . . ?
C13 Sc1 C9 106.9(9) . . ?
C13 Sc1 C1 110.9(9) . . ?
C9 Sc1 C1 115.0(11) . . ?
C13 Sc1 C5 102.9(5) . . ?
C9 Sc1 C5 115.3(9) . . ?
C1 Sc1 C5 105.1(10) . . ?
C13 Sc1 Li1 52.6(6) . . ?
C9 Sc1 Li1 136.4(9) . . ?
C1 Sc1 Li1 108.5(9) . . ?
C5 Sc1 Li1 52.1(6) . . ?
C17 Sc2 C29 110.3(8) . . ?
C17 Sc2 C25 112.2(10) . . ?
C29 Sc2 C25 113.1(12) . . ?
C17 Sc2 C21 102.3(5) . . ?
C29 Sc2 C21 115.0(9) . . ?
C25 Sc2 C21 103.4(10) . . ?
C17 Sc2 Li1 52.1(6) . . ?
C29 Sc2 Li1 137.1(10) . . ?
C25 Sc2 Li1 109.8(10) . . ?
C21 Sc2 Li1 51.3(6) . . ?
C37 Sc3 C33 107.7(9) . . ?
C37 Sc3 C41 110.5(8) . . ?
C33 Sc3 C41 113.2(11) . . ?
C37 Sc3 C45 104.5(5) . . ?
C33 Sc3 C45 116.8(9) . . ?
C41 Sc3 C45 103.7(10) . . ?
C37 Sc3 Li3 53.6(6) . . ?
C33 Sc3 Li3 137.3(9) . . ?
C41 Sc3 Li3 109.5(8) . . ?
C45 Sc3 Li3 52.0(6) . . ?
C49 Sc4 C53 107.7(8) . . ?
C49 Sc4 C57 112.5(10) . . ?
C53 Sc4 C57 113.7(11) . . ?
C49 Sc4 C61 103.3(5) . . ?
C53 Sc4 C61 115.9(8) . . ?
C57 Sc4 C61 103.3(9) . . ?
C49 Sc4 Li3 53.8(6) . . ?
C53 Sc4 Li3 138.4(10) . . ?
C57 Sc4 Li3 107.9(10) . . ?
C61 Sc4 Li3 51.4(6) . . ?
C4 Si1 C1 114.6(14) . . ?
C4 Si1 C2 104.6(12) . . ?
C1 Si1 C2 113.5(13) . . ?
C4 Si1 C3 106.1(12) . . ?
C1 Si1 C3 112.3(13) . . ?
C2 Si1 C3 104.9(9) . . ?
C11 Si3 C9 112.0(13) . . ?
C11 Si3 C10 103.3(17) . . ?
C9 Si3 C10 110.5(16) . . ?
C11 Si3 C12 110.7(10) . . ?
C9 Si3 C12 112.1(12) . . ?
C10 Si3 C12 107.9(17) . . ?
C25 Si7 C27 114.9(17) . . ?
C25 Si7 C28 111.5(14) . . ?
C27 Si7 C28 103.9(12) . . ?
C25 Si7 C26 114.6(14) . . ?
C27 Si7 C26 104.4(13) . . ?
C28 Si7 C26 106.6(10) . . ?
C30 Si8 C31 98.2(18) . . ?
C30 Si8 C29 112.1(12) . . ?
C31 Si8 C29 113.4(17) . . ?
C30 Si8 C32 110.3(10) . . ?
C31 Si8 C32 108.2(16) . . ?
C29 Si8 C32 113.6(12) . . ?
C35 Si9 C34 104.7(16) . . ?
C35 Si9 C36 110.3(9) . . ?
C34 Si9 C36 108.4(17) . . ?
C35 Si9 C33 113.4(12) . . ?
C34 Si9 C33 110.4(15) . . ?
C36 Si9 C33 109.5(11) . . ?
C41 Si11 C43 123.0(16) . . ?
C41 Si11 C42 113.3(16) . . ?
C43 Si11 C42 99.8(18) . . ?
C41 Si11 C44 112.6(13) . . ?
C43 Si11 C44 98.7(16) . . ?
C42 Si11 C44 107.5(13) . . ?
C58 Si15 C57 116.3(16) . . ?
C58 Si15 C59 103.5(14) . . ?
C57 Si15 C59 114.9(13) . . ?
C58 Si15 C60 107.4(12) . . ?
C57 Si15 C60 108.4(13) . . ?
C59 Si15 C60 105.5(11) . . ?
C56 Si14 C53 113.4(12) . . ?
C56 Si14 C55 109.4(10) . . ?
C53 Si14 C55 109.3(11) . . ?
C56 Si14 C54 107.0(16) . . ?
C53 Si14 C54 111.1(14) . . ?
C55 Si14 C54 106.4(14) . . ?
Si1A C1A Sc1A 124.1(16) . . ?
Si3A C9A Sc1A 121.4(18) . . ?
Si7A C25A Sc2A 126.7(15) . . ?
Si8A C29A Sc2A 121.7(17) . . ?
Si9A C33A Sc3A 120.5(15) . . ?
Si2A C41A Sc3A 125.0(15) . . ?
Si4A C53A Sc4A 120.6(16) . . ?
Si5A C57A Sc4A 127.5(16) . . ?
C5 Sc1A C1A 108.5(9) . . ?
C5 Sc1A C13 104.2(5) . . ?
C1A Sc1A C13 116.6(9) . . ?
C5 Sc1A C9A 111.6(10) . . ?
C1A Sc1A C9A 113.3(12) . . ?
C13 Sc1A C9A 102.2(10) . . ?
C5 Sc1A Li1 53.3(6) . . ?
C1A Sc1A Li1 137.7(10) . . ?
C13 Sc1A Li1 52.0(6) . . ?
C9A Sc1A Li1 109.0(10) . . ?
C25A Sc2A C21 107.1(8) . . ?
C25A Sc2A C29A 115.5(11) . . ?
C21 Sc2A C29A 112.0(9) . . ?
C25A Sc2A C17 117.0(9) . . ?
C21 Sc2A C17 101.8(6) . . ?
C29A Sc2A C17 102.8(10) . . ?
C25A Sc2A Li1 136.6(9) . . ?
C21 Sc2A Li1 52.0(6) . . ?
C29A Sc2A Li1 107.8(10) . . ?
C17 Sc2A Li1 51.3(6) . . ?
C41A Sc3A C45 108.5(9) . . ?
C41A Sc3A C33A 116.2(11) . . ?
C45 Sc3A C33A 111.8(9) . . ?
C41A Sc3A C37 114.4(9) . . ?
C45 Sc3A C37 103.4(5) . . ?
C33A Sc3A C37 101.8(10) . . ?
C41A Sc3A Li3 137.2(9) . . ?
C45 Sc3A Li3 52.5(6) . . ?
C33A Sc3A Li3 106.6(9) . . ?
C37 Sc3A Li3 52.7(6) . . ?
C57A Sc4A C61 107.3(9) . . ?
C57A Sc4A C53A 116.0(12) . . ?
C61 Sc4A C53A 110.6(9) . . ?
C57A Sc4A C49 116.6(9) . . ?
C61 Sc4A C49 103.7(5) . . ?
C53A Sc4A C49 101.9(10) . . ?
C57A Sc4A Li3 135.9(10) . . ?
C61 Sc4A Li3 52.0(6) . . ?
C53A Sc4A Li3 108.0(9) . . ?
C49 Sc4A Li3 52.8(6) . . ?
C2 Si1A C4A 110.0(17) . . ?
C2 Si1A C1A 111.6(13) . . ?
C4A Si1A C1A 112.0(16) . . ?
C2 Si1A C3 111.4(10) . . ?
C4A Si1A C3 101.5(16) . . ?
C1A Si1A C3 109.9(12) . . ?
C43A Si2A C41A 98.5(19) . . ?
C43A Si2A C44 125.4(18) . . ?
C41A Si2A C44 111.8(12) . . ?
C43A Si2A C42A 110(2) . . ?
C41A Si2A C42A 108.9(15) . . ?
C44 Si2A C42A 101.9(16) . . ?
C9A Si3A C11 116.2(15) . . ?
C9A Si3A C12 111.9(13) . . ?
C11 Si3A C12 105.4(10) . . ?
C9A Si3A C10A 114.4(17) . . ?
C11 Si3A C10A 103.6(14) . . ?
C12 Si3A C10A 104.2(13) . . ?
C54A Si4A C53A 115.7(15) . . ?
C54A Si4A C56 103.3(13) . . ?
C53A Si4A C56 117.7(13) . . ?
C54A Si4A C55 106.4(12) . . ?
C53A Si4A C55 110.6(13) . . ?
C56 Si4A C55 101.8(10) . . ?
C59 Si5A C58A 105.2(17) . . ?
C59 Si5A C57A 113.4(13) . . ?
C58A Si5A C57A 109.8(17) . . ?
C59 Si5A C60 111.5(10) . . ?
C58A Si5A C60 108.7(17) . . ?
C57A Si5A C60 108.1(12) . . ?
C26 Si7A C25A 112.4(13) . . ?
C26 Si7A C28 111.9(10) . . ?
C25A Si7A C28 109.0(12) . . ?
C26 Si7A C27A 106.9(16) . . ?
C25A Si7A C27A 109.9(16) . . ?
C28 Si7A C27A 106.6(16) . . ?
C29A Si8A C30 118.1(14) . . ?
C29A Si8A C31A 116.6(15) . . ?
C30 Si8A C31A 102.2(13) . . ?
C29A Si8A C32 109.1(13) . . ?
C30 Si8A C32 105.2(10) . . ?
C31A Si8A C32 104.2(12) . . ?
C33A Si9A C35 116.2(13) . . ?
C33A Si9A C34A 116.4(14) . . ?
C35 Si9A C34A 103.1(12) . . ?
C33A Si9A C36 111.1(12) . . ?
C35 Si9A C36 104.0(10) . . ?
C34A Si9A C36 104.8(11) . . ?
C4_1 O1_1 C1_1 109.4(16) . . ?
C4_1 O1_1 Li2 124(2) . . ?
C1_1 O1_1 Li2 124(2) . . ?
O1_1 C1_1 C2_1 103.6(17) . . ?
C1_1 C2_1 C3_1 107.1(18) . . ?
C4_1 C3_1 C2_1 105.5(16) . . ?
O1_1 C4_1 C3_1 106.6(15) . . ?
C1_2 O1_2 C4_2 109.9(16) . . ?
C1_2 O1_2 Li2 119(2) . . ?
C4_2 O1_2 Li2 130(2) . . ?
O1_2 C1_2 C2_2 100.6(17) . . ?
C1_2 C2_2 C3_2 100.0(19) . . ?
C4_2 C3_2 C2_2 99.5(18) . . ?
O1_2 C4_2 C3_2 103.5(17) . . ?
C4_3 O1_3 C1_3 111.2(16) . . ?
C4_3 O1_3 Li2 125(2) . . ?
C1_3 O1_3 Li2 124(2) . . ?
O1_3 C1_3 C2_3 106.3(15) . . ?
C1_3 C2_3 C3_3 108.3(15) . . ?
C4_3 C3_3 C2_3 107.0(15) . . ?
O1_3 C4_3 C3_3 106.9(16) . . ?
C1_4 O1_4 C4_4 110.4(16) . . ?
C1_4 O1_4 Li2 119(2) . . ?
C4_4 O1_4 Li2 130(2) . . ?
O1_4 C1_4 C2_4 105.8(16) . . ?
C3_4 C2_4 C1_4 105.0(17) . . ?
C2_4 C3_4 C4_4 104.9(18) . . ?
O1_4 C4_4 C3_4 103.3(16) . . ?
C1_5 O1_5 C4_5 108.2(16) . . ?
C1_5 O1_5 Li4 118(2) . . ?
C4_5 O1_5 Li4 131(2) . . ?
O1_5 C1_5 C2_5 105.0(15) . . ?
C1_5 C2_5 C3_5 105.7(17) . . ?
C4_5 C3_5 C2_5 100.9(18) . . ?
O1_5 C4_5 C3_5 102.4(17) . . ?
C1_6 O1_6 C4_6 111.6(15) . . ?
C1_6 O1_6 Li4 121.3(19) . . ?
C4_6 O1_6 Li4 127.1(19) . . ?
O1_6 C1_6 C2_6 104.8(15) . . ?
C1_6 C2_6 C3_6 105.0(17) . . ?
C4_6 C3_6 C2_6 105.9(17) . . ?
O1_6 C4_6 C3_6 103.9(15) . . ?
C1_7 O1_7 C4_7 110.7(15) . . ?
C1_7 O1_7 Li4 127(2) . . ?
C4_7 O1_7 Li4 121.3(19) . . ?
O1_7 C1_7 C2_7 106.8(15) . . ?
C1_7 C2_7 C3_7 106.6(15) . . ?
C4_7 C3_7 C2_7 107.4(15) . . ?
O1_7 C4_7 C3_7 105.4(15) . . ?
C1_8 O1_8 C4_8 109.4(15) . . ?
C1_8 O1_8 Li4 121.9(18) . . ?
C4_8 O1_8 Li4 127.5(19) . . ?
O1_8 C1_8 C2_8 105.6(15) . . ?
C1_8 C2_8 C3_8 103.1(17) . . ?
C4_8 C3_8 C2_8 100.9(17) . . ?
O1_8 C4_8 C3_8 103.5(16) . . ?
C4_9 O1_9 C1_9 110.6(16) . . ?
C4_9 O1_9 Li2 124(2) . . ?
C1_9 O1_9 Li2 125(2) . . ?
O1_9 C1_9 C2_9 103.9(16) . . ?
C1_9 C2_9 C3_9 102.8(18) . . ?
C4_9 C3_9 C2_9 101.5(18) . . ?
O1_9 C4_9 C3_9 103.5(16) . . ?
C1_10 O1_10 C4_10 109.6(16) . . ?
C1_10 O1_10 Li2 118(2) . . ?
C4_10 O1_10 Li2 131(2) . . ?
O1_10 C1_10 C2_10 105.2(16) . . ?
C1_10 C2_10 C3_10 104.3(18) . . ?
C4_10 C3_10 C2_10 102.7(18) . . ?
O1_10 C4_10 C3_10 103.7(17) . . ?
C4_11 O1_11 C1_11 107.9(17) . . ?
C4_11 O1_11 Li2 120(2) . . ?
C1_11 O1_11 Li2 124(2) . . ?
O1_11 C1_11 C2_11 104.1(16) . . ?
C1_11 C2_11 C3_11 107.0(16) . . ?
C4_11 C3_11 C2_11 107.3(15) . . ?
O1_11 C4_11 C3_11 105.9(16) . . ?
C1_12 O1_12 C4_12 108.9(16) . . ?
C1_12 O1_12 Li2 121(2) . . ?
C4_12 O1_12 Li2 129(2) . . ?
O1_12 C1_12 C2_12 101.7(17) . . ?
C3_12 C2_12 C1_12 98.0(19) . . ?
C4_12 C3_12 C2_12 99(2) . . ?
O1_12 C4_12 C3_12 100.6(17) . . ?
C1_13 O1_13 C4_13 109.0(18) . . ?
C1_13 O1_13 Li4 126(2) . . ?
C4_13 O1_13 Li4 120(2) . . ?
O1_13 C1_13 C2_13 106.7(18) . . ?
C1_13 C2_13 C3_13 106.2(16) . . ?
C4_13 C3_13 C2_13 107.0(16) . . ?
O1_13 C4_13 C3_13 106.3(17) . . ?
C1_14 O1_14 C4_14 110.3(18) . . ?
C1_14 O1_14 Li4 128(3) . . ?
C4_14 O1_14 Li4 122(3) . . ?
O1_14 C1_14 C2_14 106.0(17) . . ?
C1_14 C2_14 C3_14 104.4(18) . . ?
C2_14 C3_14 C4_14 105(2) . . ?
O1_14 C4_14 C3_14 101.6(18) . . ?
C1_15 O1_15 C4_15 109.8(17) . . ?
C1_15 O1_15 Li4 118(3) . . ?
C4_15 O1_15 Li4 133(3) . . ?
O1_15 C1_15 C2_15 103.7(17) . . ?
C3_15 C2_15 C1_15 103.0(19) . . ?
C4_15 C3_15 C2_15 101(2) . . ?
O1_15 C4_15 C3_15 103.4(19) . . ?
C4_16 O1_16 C1_16 108.4(18) . . ?
C4_16 O1_16 Li4 124(2) . . ?
C1_16 O1_16 Li4 124(2) . . ?
O1_16 C1_16 C2_16 103.4(18) . . ?
C1_16 C2_16 C3_16 103.3(18) . . ?
C4_16 C3_16 C2_16 106.9(17) . . ?
O1_16 C4_16 C3_16 105.9(16) . . ?

_refine_diff_density_max         0.367
_refine_diff_density_min         -0.248
_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_1_mo_AM377_0m
_database_code_depnum_ccdc_archive 'CCDC 2215408'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2022-10-26 deposited with the CCDC.	2022-11-18 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            'C24 H66 Li3 Si6 Y'
_chemical_formula_weight         633.03

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'
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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 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'

_cell_length_a                   18.9631(17)
_cell_length_b                   10.3876(10)
_cell_length_c                   40.329(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.829(2)
_cell_angle_gamma                90
_cell_volume                     7887.8(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    189
_cell_measurement_theta_min      2.156
_cell_measurement_theta_max      21.88

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_F_000             2736
_exptl_transmission_factor_min   0.6059
_exptl_transmission_factor_max   0.7454
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.067
_exptl_absorpt_coefficient_mu    1.672
_shelx_estimated_absorpt_T_min   0.737
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'

_exptl_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            53733
_diffrn_reflns_av_unetI/netI     0.1124
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         2.034
_diffrn_reflns_theta_max         26.464
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16149
_reflns_number_gt                12382
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.998

_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 v2019.11-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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)] 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_abs_structure_details 
;
 Flack x determined using 4740 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         16149
_refine_ls_number_parameters     740
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.0875
_refine_ls_wR_factor_gt          0.0795
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_restrained_S_all      0.884
_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 0.6527(3) 0.3104(5) 0.34371(16) 0.0194(14) Uani 1 1 d . . . . .
H1A H 0.6843 0.3557 0.3612 0.023 Uiso 1 1 calc R U . . .
H1AB H 0.6735 0.2237 0.3418 0.023 Uiso 1 1 calc R U . . .
C2 C 0.6274(3) 0.5586(6) 0.30337(16) 0.0254(16) Uani 1 1 d . . . . .
H2A H 0.6407 0.6047 0.2838 0.038 Uiso 1 1 calc R U . . .
H2B H 0.6459 0.6048 0.3237 0.038 Uiso 1 1 calc R U . . .
H2C H 0.5755 0.5534 0.3020 0.038 Uiso 1 1 calc R U . . .
C3 C 0.6211(4) 0.3004(6) 0.26785(18) 0.037(2) Uani 1 1 d . . . . .
H3A H 0.6259 0.3477 0.2472 0.056 Uiso 1 1 calc R U . . .
H3B H 0.5706 0.2896 0.2703 0.056 Uiso 1 1 calc R U . . .
H3C H 0.6435 0.2157 0.2669 0.056 Uiso 1 1 calc R U . . .
C4 C 0.7620(4) 0.4122(7) 0.2981(2) 0.039(2) Uani 1 1 d . . . . .
H4A H 0.7823 0.3276 0.2941 0.058 Uiso 1 1 calc R U . . .
H4B H 0.7880 0.4510 0.3180 0.058 Uiso 1 1 calc R U . . .
H4C H 0.7657 0.4680 0.2787 0.058 Uiso 1 1 calc R U . . .
C5 C 0.4689(4) 0.0920(6) 0.33626(18) 0.0213(15) Uani 1 1 d . . . . .
C6 C 0.4803(4) -0.1274(6) 0.28480(17) 0.0317(17) Uani 1 1 d . . . . .
H6A H 0.4914 -0.0669 0.2675 0.048 Uiso 1 1 calc R U . . .
H6B H 0.4287 -0.1397 0.2832 0.048 Uiso 1 1 calc R U . . .
H6C H 0.5033 -0.2103 0.2816 0.048 Uiso 1 1 calc R U . . .
C7 C 0.6115(3) -0.0419(6) 0.32857(18) 0.0309(17) Uani 1 1 d . . . . .
H7A H 0.6330 -0.1245 0.3236 0.046 Uiso 1 1 calc R U . . .
H7B H 0.6310 -0.0133 0.3510 0.046 Uiso 1 1 calc R U . . .
H7C H 0.6221 0.0223 0.3121 0.046 Uiso 1 1 calc R U . . .
C8 C 0.4967(4) -0.1876(6) 0.35805(19) 0.0353(19) Uani 1 1 d . . . . .
H8A H 0.4454 -0.1991 0.3581 0.053 Uiso 1 1 calc R U . . .
H8B H 0.5180 -0.1607 0.3803 0.053 Uiso 1 1 calc R U . . .
H8C H 0.5180 -0.2691 0.3521 0.053 Uiso 1 1 calc R U . . .
C9 C 0.5656(3) 0.1256(6) 0.41614(17) 0.0174(15) Uani 1 1 d D . . . .
H9A H 0.549(3) 0.042(3) 0.4148(17) 0.04(2) Uiso 1 1 d D . . . .
H9B H 0.536(3) 0.163(5) 0.4314(13) 0.022(17) Uiso 1 1 d D . . . .
C10 C 0.7066(4) 0.2659(6) 0.44442(18) 0.0336(19) Uani 1 1 d . . . . .
H10A H 0.7140 0.2971 0.4222 0.050 Uiso 1 1 calc R U . . .
H10B H 0.7527 0.2510 0.4576 0.050 Uiso 1 1 calc R U . . .
H10C H 0.6800 0.3305 0.4556 0.050 Uiso 1 1 calc R U . . .
C11 C 0.7110(4) -0.0078(7) 0.42033(19) 0.0376(19) Uani 1 1 d . . . . .
H11A H 0.6842 -0.0879 0.4158 0.056 Uiso 1 1 calc R U . . .
H11B H 0.7544 -0.0257 0.4354 0.056 Uiso 1 1 calc R U . . .
H11C H 0.7237 0.0277 0.3993 0.056 Uiso 1 1 calc R U . . .
C12 C 0.6493(4) 0.0556(7) 0.48408(17) 0.0338(18) Uani 1 1 d . . . . .
H12A H 0.6216 0.1175 0.4955 0.051 Uiso 1 1 calc R U . . .
H12B H 0.6972 0.0487 0.4961 0.051 Uiso 1 1 calc R U . . .
H12C H 0.6261 -0.0289 0.4835 0.051 Uiso 1 1 calc R U . . .
C13 C 0.3867(4) 0.2508(6) 0.40156(18) 0.0193(15) Uani 1 1 d . . . . .
C14 C 0.3083(4) 0.1597(7) 0.46194(18) 0.038(2) Uani 1 1 d . . . . .
H14A H 0.2824 0.2410 0.4627 0.057 Uiso 1 1 calc R U . . .
H14B H 0.3527 0.1646 0.4770 0.057 Uiso 1 1 calc R U . . .
H14C H 0.2791 0.0892 0.4690 0.057 Uiso 1 1 calc R U . . .
C15 C 0.2439(3) 0.1166(6) 0.39035(17) 0.0253(16) Uani 1 1 d . . . . .
H15A H 0.2538 0.0875 0.3682 0.038 Uiso 1 1 calc R U . . .
H15B H 0.2207 0.2009 0.3884 0.038 Uiso 1 1 calc R U . . .
H15C H 0.2127 0.0544 0.3996 0.038 Uiso 1 1 calc R U . . .
C16 C 0.3733(4) -0.0347(6) 0.41933(19) 0.0330(18) Uani 1 1 d . . . . .
H16A H 0.3787 -0.0615 0.3965 0.049 Uiso 1 1 calc R U . . .
H16B H 0.3441 -0.0978 0.4295 0.049 Uiso 1 1 calc R U . . .
H16C H 0.4202 -0.0295 0.4324 0.049 Uiso 1 1 calc R U . . .
C17 C 0.5496(4) 0.4621(7) 0.40535(17) 0.0188(15) Uani 1 1 d . . . . .
C18 C 0.5736(4) 0.7041(6) 0.45191(18) 0.0335(18) Uani 1 1 d . . . . .
H18A H 0.5756 0.7554 0.4316 0.050 Uiso 1 1 calc R U . . .
H18B H 0.6220 0.6818 0.4616 0.050 Uiso 1 1 calc R U . . .
H18C H 0.5504 0.7542 0.4681 0.050 Uiso 1 1 calc R U . . .
C19 C 0.5279(4) 0.4503(7) 0.47926(17) 0.0335(18) Uani 1 1 d . . . . .
H19A H 0.4999 0.3719 0.4743 0.050 Uiso 1 1 calc R U . . .
H19B H 0.5094 0.4976 0.4974 0.050 Uiso 1 1 calc R U . . .
H19C H 0.5776 0.4272 0.4860 0.050 Uiso 1 1 calc R U . . .
C20 C 0.4264(3) 0.6052(6) 0.43049(16) 0.0230(15) Uani 1 1 d . . . . .
H20A H 0.4207 0.6478 0.4087 0.035 Uiso 1 1 calc R U . . .
H20B H 0.4134 0.6651 0.4475 0.035 Uiso 1 1 calc R U . . .
H20C H 0.3954 0.5294 0.4297 0.035 Uiso 1 1 calc R U . . .
C21 C 0.4472(3) 0.4137(7) 0.33246(18) 0.0196(15) Uani 1 1 d . . . . .
C22 C 0.3544(4) 0.5362(6) 0.27066(17) 0.0297(17) Uani 1 1 d . . . . .
H22A H 0.3741 0.4760 0.2554 0.045 Uiso 1 1 calc R U . . .
H22B H 0.3825 0.6157 0.2722 0.045 Uiso 1 1 calc R U . . .
H22C H 0.3051 0.5561 0.2621 0.045 Uiso 1 1 calc R U . . .
C23 C 0.2980(3) 0.3151(6) 0.30863(17) 0.0237(16) Uani 1 1 d . . . . .
H23A H 0.2531 0.3370 0.2953 0.036 Uiso 1 1 calc R U . . .
H23B H 0.2887 0.2866 0.3309 0.036 Uiso 1 1 calc R U . . .
H23C H 0.3215 0.2458 0.2976 0.036 Uiso 1 1 calc R U . . .
C24 C 0.3170(4) 0.5767(6) 0.34085(17) 0.0301(17) Uani 1 1 d . . . . .
H24A H 0.3465 0.6542 0.3440 0.045 Uiso 1 1 calc R U . . .
H24B H 0.3140 0.5356 0.3625 0.045 Uiso 1 1 calc R U . . .
H24C H 0.2692 0.6003 0.3307 0.045 Uiso 1 1 calc R U . . .
C25 C 0.3480(3) 0.8593(6) 0.65640(16) 0.0196(15) Uani 1 1 d . . . . .
H25A H 0.3164 0.9037 0.6387 0.023 Uiso 1 1 calc R U . . .
H25B H 0.3274 0.7725 0.6584 0.023 Uiso 1 1 calc R U . . .
C26 C 0.3742(3) 1.1078(6) 0.69647(16) 0.0237(15) Uani 1 1 d . . . . .
H26A H 0.4257 1.1008 0.6964 0.036 Uiso 1 1 calc R U . . .
H26B H 0.3639 1.1520 0.7168 0.036 Uiso 1 1 calc R U . . .
H26C H 0.3539 1.1570 0.6769 0.036 Uiso 1 1 calc R U . . .
C27 C 0.3764(4) 0.8484(6) 0.73186(18) 0.0355(19) Uani 1 1 d . . . . .
H27A H 0.4274 0.8400 0.7304 0.053 Uiso 1 1 calc R U . . .
H27B H 0.3549 0.7626 0.7319 0.053 Uiso 1 1 calc R U . . .
H27C H 0.3691 0.8935 0.7525 0.053 Uiso 1 1 calc R U . . .
C28 C 0.2366(4) 0.9622(7) 0.70070(19) 0.0372(19) Uani 1 1 d . . . . .
H28A H 0.2111 0.9989 0.6803 0.056 Uiso 1 1 calc R U . . .
H28B H 0.2323 1.0199 0.7196 0.056 Uiso 1 1 calc R U . . .
H28C H 0.2163 0.8781 0.7051 0.056 Uiso 1 1 calc R U . . .
C29 C 0.4516(3) 1.0078(7) 0.59406(17) 0.0189(15) Uani 1 1 d . . . . .
C30 C 0.4726(3) 0.9884(6) 0.52080(16) 0.0256(16) Uani 1 1 d . . . . .
H30A H 0.4907 1.0335 0.5022 0.038 Uiso 1 1 calc R U . . .
H30B H 0.4231 0.9632 0.5143 0.038 Uiso 1 1 calc R U . . .
H30C H 0.5014 0.9113 0.5265 0.038 Uiso 1 1 calc R U . . .
C31 C 0.5728(3) 1.1542(6) 0.56735(16) 0.0221(15) Uani 1 1 d . . . . .
H31A H 0.6048 1.0797 0.5690 0.033 Uiso 1 1 calc R U . . .
H31B H 0.5783 1.2013 0.5886 0.033 Uiso 1 1 calc R U . . .
H31C H 0.5845 1.2111 0.5494 0.033 Uiso 1 1 calc R U . . .
C32 C 0.4231(4) 1.2437(6) 0.54681(17) 0.0273(16) Uani 1 1 d . . . . .
H32A H 0.4384 1.2839 0.5269 0.041 Uiso 1 1 calc R U . . .
H32B H 0.4292 1.3048 0.5654 0.041 Uiso 1 1 calc R U . . .
H32C H 0.3729 1.2194 0.5423 0.041 Uiso 1 1 calc R U . . .
C33 C 0.6154(4) 0.7993(6) 0.59884(17) 0.0178(14) Uani 1 1 d . . . . .
C34 C 0.6289(3) 0.5131(6) 0.58246(19) 0.0291(17) Uani 1 1 d . . . . .
H34A H 0.5825 0.5158 0.5688 0.044 Uiso 1 1 calc R U . . .
H34B H 0.6224 0.4899 0.6055 0.044 Uiso 1 1 calc R U . . .
H34C H 0.6591 0.4488 0.5733 0.044 Uiso 1 1 calc R U . . .
C35 C 0.6910(4) 0.7049(7) 0.53834(18) 0.038(2) Uani 1 1 d . . . . .
H35A H 0.6462 0.7067 0.5235 0.056 Uiso 1 1 calc R U . . .
H35B H 0.7211 0.6355 0.5315 0.056 Uiso 1 1 calc R U . . .
H35C H 0.7155 0.7875 0.5370 0.056 Uiso 1 1 calc R U . . .
C36 C 0.7591(3) 0.6653(6) 0.60951(17) 0.0274(16) Uani 1 1 d . . . . .
H36A H 0.7900 0.6031 0.6000 0.041 Uiso 1 1 calc R U . . .
H36B H 0.7505 0.6369 0.6319 0.041 Uiso 1 1 calc R U . . .
H36C H 0.7821 0.7499 0.6110 0.041 Uiso 1 1 calc R U . . .
C37 C 0.5538(3) 0.9642(7) 0.66769(17) 0.0193(15) Uani 1 1 d . . . . .
C38 C 0.7032(4) 0.8652(6) 0.69096(19) 0.0229(15) Uani 1 1 d . . . . .
C39 C 0.6829(3) 1.1238(6) 0.65798(17) 0.0264(16) Uani 1 1 d . . . . .
H39A H 0.6833 1.0825 0.6362 0.040 Uiso 1 1 calc R U . . .
H39B H 0.7316 1.1452 0.6673 0.040 Uiso 1 1 calc R U . . .
H39C H 0.6544 1.2027 0.6554 0.040 Uiso 1 1 calc R U . . .
C40 C 0.6479(4) 1.0885(6) 0.72871(17) 0.0295(17) Uani 1 1 d . . . . .
H40A H 0.6155 1.1623 0.7276 0.044 Uiso 1 1 calc R U . . .
H40B H 0.6965 1.1177 0.7357 0.044 Uiso 1 1 calc R U . . .
H40C H 0.6339 1.0257 0.7449 0.044 Uiso 1 1 calc R U . . .
C41 C 0.5322(4) 0.6404(6) 0.66420(16) 0.0188(14) Uani 1 1 d . . . . .
C42 C 0.5045(4) 0.3601(6) 0.64187(18) 0.0334(18) Uani 1 1 d . . . . .
H42A H 0.4885 0.3909 0.6193 0.050 Uiso 1 1 calc R U . . .
H42B H 0.4787 0.2814 0.6462 0.050 Uiso 1 1 calc R U . . .
H42C H 0.5555 0.3418 0.6439 0.050 Uiso 1 1 calc R U . . .
C43 C 0.5199(4) 0.4187(6) 0.71496(17) 0.0298(17) Uani 1 1 d . . . . .
H43A H 0.4968 0.3357 0.7178 0.045 Uiso 1 1 calc R U . . .
H43B H 0.5086 0.4784 0.7324 0.045 Uiso 1 1 calc R U . . .
H43C H 0.5714 0.4064 0.7166 0.045 Uiso 1 1 calc R U . . .
C44 C 0.3894(3) 0.5086(6) 0.67104(18) 0.0285(16) Uani 1 1 d . . . . .
H44A H 0.3703 0.5375 0.6486 0.043 Uiso 1 1 calc R U . . .
H44B H 0.3792 0.5732 0.6875 0.043 Uiso 1 1 calc R U . . .
H44C H 0.3673 0.4266 0.6760 0.043 Uiso 1 1 calc R U . . .
C45 C 0.4357(3) 0.6731(7) 0.58480(17) 0.0168(14) Uani 1 1 d . . . . .
C46 C 0.3592(4) 0.6060(6) 0.51576(16) 0.0292(17) Uani 1 1 d . . . . .
H46A H 0.3126 0.6019 0.5024 0.044 Uiso 1 1 calc R U . . .
H46B H 0.3814 0.5207 0.5165 0.044 Uiso 1 1 calc R U . . .
H46C H 0.3894 0.6677 0.5057 0.044 Uiso 1 1 calc R U . . .
C47 C 0.2918(3) 0.5366(6) 0.57809(17) 0.0289(16) Uani 1 1 d . . . . .
H47A H 0.2482 0.5215 0.5630 0.043 Uiso 1 1 calc R U . . .
H47B H 0.2796 0.5686 0.5995 0.043 Uiso 1 1 calc R U . . .
H47C H 0.3183 0.4558 0.5816 0.043 Uiso 1 1 calc R U . . .
C48 C 0.2947(4) 0.8120(6) 0.55495(18) 0.0291(17) Uani 1 1 d . . . . .
H48A H 0.3199 0.8761 0.5430 0.044 Uiso 1 1 calc R U . . .
H48B H 0.2885 0.8449 0.5772 0.044 Uiso 1 1 calc R U . . .
H48C H 0.2481 0.7947 0.5425 0.044 Uiso 1 1 calc R U . . .
Li1 Li 0.4575(5) 0.0860(10) 0.3914(3) 0.022(2) Uani 1 1 d . . . . .
Li2 Li 0.4386(6) 0.4395(10) 0.3876(3) 0.025(3) Uani 1 1 d . . . . .
Li3 Li 0.3925(6) 0.2426(10) 0.3484(3) 0.024(2) Uani 1 1 d . . . . .
Li4 Li 0.5633(5) 0.9860(10) 0.6125(3) 0.024(3) Uani 1 1 d . . . . .
Li5 Li 0.5444(6) 0.6336(10) 0.6093(3) 0.025(3) Uani 1 1 d . . . . .
Li6 Li 0.6081(6) 0.7904(10) 0.6522(3) 0.021(2) Uani 1 1 d . . . . .
Si1 Si 0.66549(9) 0.39285(16) 0.30443(5) 0.0207(4) Uani 1 1 d . . . . .
Si2 Si 0.51330(9) -0.06154(16) 0.32685(4) 0.0175(4) Uani 1 1 d . . . . .
Si3 Si 0.65506(9) 0.11156(16) 0.44040(4) 0.0185(4) Uani 1 1 d . . . . .
Si4 Si 0.32864(9) 0.12952(17) 0.41847(4) 0.0180(4) Uani 1 1 d . . . . .
Si5 Si 0.52197(9) 0.55356(17) 0.44122(4) 0.0196(4) Uani 1 1 d . . . . .
Si6 Si 0.35765(9) 0.46195(16) 0.31277(4) 0.0169(4) Uani 1 1 d . . . . .
Si7 Si 0.33392(9) 0.94219(16) 0.69506(5) 0.0203(4) Uani 1 1 d . . . . .
Si8 Si 0.47767(9) 1.09709(16) 0.55785(4) 0.0176(4) Uani 1 1 d . . . . .
Si9 Si 0.67247(9) 0.67653(16) 0.58204(4) 0.0182(4) Uani 1 1 d . . . . .
Si10 Si 0.64352(8) 1.01188(16) 0.68675(4) 0.0165(4) Uani 1 1 d . . . . .
Si11 Si 0.48697(9) 0.48654(16) 0.67291(4) 0.0170(4) Uani 1 1 d . . . . .
Si12 Si 0.34792(8) 0.65896(16) 0.55922(4) 0.0168(4) Uani 1 1 d . . . . .
Y1 Y 0.54579(3) 0.27624(5) 0.36711(2) 0.01640(14) Uani 1 1 d . . . . .
Y2 Y 0.45538(3) 0.82478(5) 0.63326(2) 0.01557(14) Uani 1 1 d . . . . .
H5A H 0.472(4) 0.141(7) 0.318(2) 0.05(3) Uiso 1 1 d . . . . .
H5B H 0.425(4) 0.078(6) 0.3325(16) 0.023(19) Uiso 1 1 d . . . . .
H13A H 0.421(4) 0.276(6) 0.417(2) 0.05(2) Uiso 1 1 d . . . . .
H13B H 0.361(4) 0.319(7) 0.401(2) 0.05(3) Uiso 1 1 d . . . . .
H17A H 0.563(3) 0.520(6) 0.3918(16) 0.020(18) Uiso 1 1 d . . . . .
H17B H 0.590(3) 0.419(6) 0.4129(15) 0.018(17) Uiso 1 1 d . . . . .
H21A H 0.472(3) 0.382(5) 0.3149(14) 0.009(15) Uiso 1 1 d . . . . .
H21B H 0.466(3) 0.483(5) 0.3375(14) 0.005(16) Uiso 1 1 d . . . . .
H29A H 0.431(3) 1.065(6) 0.6073(16) 0.028(19) Uiso 1 1 d . . . . .
H29B H 0.412(4) 0.961(6) 0.5838(17) 0.03(2) Uiso 1 1 d . . . . .
H33A H 0.582(3) 0.828(5) 0.5786(15) 0.015(16) Uiso 1 1 d . . . . .
H33B H 0.651(3) 0.866(5) 0.6027(14) 0.018(16) Uiso 1 1 d . . . . .
H37A H 0.536(4) 0.928(6) 0.6853(17) 0.03(2) Uiso 1 1 d . . . . .
H37B H 0.526(4) 1.049(7) 0.6633(17) 0.05(2) Uiso 1 1 d . . . . .
H38A H 0.721(4) 0.823(7) 0.6695(19) 0.06(2) Uiso 1 1 d . . . . .
H38B H 0.690(3) 0.790(5) 0.7018(14) 0.010(15) Uiso 1 1 d . . . . .
H38C H 0.748(4) 0.885(6) 0.7069(17) 0.05(2) Uiso 1 1 d . . . . .
H41A H 0.525(4) 0.690(6) 0.6866(19) 0.04(2) Uiso 1 1 d . . . . .
H41B H 0.581(4) 0.616(7) 0.6671(18) 0.05(2) Uiso 1 1 d . . . . .
H45A H 0.445(3) 0.583(6) 0.5882(15) 0.016(17) Uiso 1 1 d . . . . .
H45B H 0.459(4) 0.692(6) 0.5705(19) 0.04(3) Uiso 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 1.842(6) . ?
C1 Y1 2.362(6) . ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
C2 Si1 1.866(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 Si1 1.874(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 Si1 1.888(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 Si2 1.863(7) . ?
C5 Li3 2.226(13) . ?
C5 Li1 2.259(14) . ?
C5 Y1 2.628(7) . ?
C5 H5A 0.91(8) . ?
C5 H5B 0.84(7) . ?
C6 Si2 1.867(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Si2 1.867(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 Si2 1.868(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 Si3 1.861(7) . ?
C9 Li1 2.209(12) . ?
C9 Y1 2.515(6) . ?
C9 H9A 0.93(3) . ?
C9 H9B 0.96(3) . ?
C10 Si3 1.875(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 Si3 1.877(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 Si3 1.871(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 Si4 1.855(7) . ?
C13 Li3 2.163(13) . ?
C13 Li1 2.244(12) . ?
C13 Li2 2.294(12) . ?
C13 H13A 0.88(8) . ?
C13 H13B 0.86(7) . ?
C14 Si4 1.866(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 Si4 1.858(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 Si4 1.904(7) . ?
C16 Li1 2.412(12) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 Si5 1.858(7) . ?
C17 Li2 2.155(13) . ?
C17 Y1 2.467(7) . ?
C17 H17A 0.87(6) . ?
C17 H17B 0.91(6) . ?
C18 Si5 1.869(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 Si5 1.864(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 Si5 1.891(6) . ?
C20 Li2 2.469(12) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 Si6 1.857(7) . ?
C21 Li3 2.192(13) . ?
C21 Li2 2.267(13) . ?
C21 Y1 2.620(7) . ?
C21 H21A 0.95(6) . ?
C21 H21B 0.81(6) . ?
C22 Si6 1.860(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 Si6 1.894(6) . ?
C23 Li3 2.380(12) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 Si6 1.872(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 Si7 1.828(6) . ?
C25 Y2 2.367(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 Si7 1.880(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 Si7 1.875(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 Si7 1.897(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 Si8 1.846(7) . ?
C29 Li4 2.172(12) . ?
C29 Y2 2.468(7) . ?
C29 H29A 0.92(6) . ?
C29 H29B 0.94(7) . ?
C30 Si8 1.866(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 Si8 1.894(6) . ?
C31 Li4 2.546(12) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 Si8 1.865(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 Si9 1.853(7) . ?
C33 Li6 2.173(13) . ?
C33 Li5 2.256(13) . ?
C33 Li4 2.274(12) . ?
C33 H33A 1.02(6) . ?
C33 H33B 0.96(6) . ?
C34 Si9 1.889(6) . ?
C34 Li5 2.391(12) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 Si9 1.861(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 Si9 1.872(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 Si10 1.850(7) . ?
C37 Li6 2.206(12) . ?
C37 Li4 2.265(13) . ?
C37 Y2 2.625(6) . ?
C37 H37A 0.90(7) . ?
C37 H37B 1.03(7) . ?
C38 Si10 1.893(7) . ?
C38 Li6 2.374(12) . ?
C38 H38A 1.06(8) . ?
C38 H38B 0.95(5) . ?
C38 H38C 1.02(7) . ?
C39 Si10 1.860(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 Si10 1.863(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 Si11 1.866(6) . ?
C41 Li6 2.214(12) . ?
C41 Li5 2.254(13) . ?
C41 Y2 2.630(6) . ?
C41 H41A 1.06(7) . ?
C41 H41B 0.95(8) . ?
C42 Si11 1.871(7) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 Si11 1.874(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 Si11 1.856(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 Si12 1.857(6) . ?
C45 Li5 2.216(12) . ?
C45 Y2 2.504(7) . ?
C45 H45A 0.96(6) . ?
C45 H45B 0.79(7) . ?
C46 Si12 1.873(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 Si12 1.876(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 Si12 1.879(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
Li1 Li3 2.582(15) . ?
Li1 Si4 2.829(10) . ?
Li1 Y1 2.838(10) . ?
Li1 H9A 1.93(7) . ?
Li1 H9B 2.21(6) . ?
Li2 Li3 2.670(15) . ?
Li2 Si5 2.786(11) . ?
Li2 Y1 2.846(11) . ?
Li2 H13A 2.12(7) . ?
Li2 H13B 2.05(8) . ?
Li2 H21B 2.19(6) . ?
Li3 Si6 2.732(11) . ?
Li3 Y1 2.936(11) . ?
Li3 H5A 2.31(8) . ?
Li3 H5B 1.96(6) . ?
Li4 Li6 2.662(15) . ?
Li4 Si8 2.825(11) . ?
Li4 Y2 2.846(10) . ?
Li4 H33A 2.19(5) . ?
Li4 H33B 2.15(6) . ?
Li4 H37B 2.34(7) . ?
Li5 Li6 2.569(14) . ?
Li5 Si9 2.818(11) . ?
Li5 Y2 2.849(11) . ?
Li5 H45A 2.05(6) . ?
Li5 H45B 2.20(8) . ?
Li6 Si10 2.733(10) . ?
Li6 Y2 2.927(10) . ?
Li6 H38A 2.20(7) . ?
Li6 H41B 2.00(7) . ?
Y1 H17B 2.44(6) . ?
Y2 H29B 2.51(7) . ?

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 Y1 128.4(3) . . ?
Si1 C1 H1A 105.2 . . ?
Y1 C1 H1A 105.2 . . ?
Si1 C1 H1AB 105.2 . . ?
Y1 C1 H1AB 105.2 . . ?
H1A C1 H1AB 105.9 . . ?
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 Li3 165.5(5) . . ?
Si2 C5 Li1 106.0(4) . . ?
Li3 C5 Li1 70.3(4) . . ?
Si2 C5 Y1 118.8(3) . . ?
Li3 C5 Y1 73.9(3) . . ?
Li1 C5 Y1 70.5(3) . . ?
Si2 C5 H5A 104(5) . . ?
Li3 C5 H5A 84(5) . . ?
Li1 C5 H5A 147(5) . . ?
Y1 C5 H5A 84(5) . . ?
Si2 C5 H5B 106(4) . . ?
Li3 C5 H5B 61(4) . . ?
Li1 C5 H5B 88(4) . . ?
Y1 C5 H5B 134(4) . . ?
H5A C5 H5B 96(6) . . ?
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 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 Li1 164.2(5) . . ?
Si3 C9 Y1 120.3(3) . . ?
Li1 C9 Y1 73.5(3) . . ?
Si3 C9 H9A 104(4) . . ?
Li1 C9 H9A 60(4) . . ?
Y1 C9 H9A 122(4) . . ?
Si3 C9 H9B 105(4) . . ?
Li1 C9 H9B 78(4) . . ?
Y1 C9 H9B 102(4) . . ?
H9A C9 H9B 101(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 . . ?
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 . . ?
Si4 C13 Li3 116.2(5) . . ?
Si4 C13 Li1 86.8(4) . . ?
Li3 C13 Li1 71.7(5) . . ?
Si4 C13 Li2 164.0(5) . . ?
Li3 C13 Li2 73.5(5) . . ?
Li1 C13 Li2 108.9(5) . . ?
Si4 C13 H13A 111(5) . . ?
Li3 C13 H13A 126(5) . . ?
Li1 C13 H13A 87(5) . . ?
Li2 C13 H13A 68(5) . . ?
Si4 C13 H13B 102(5) . . ?
Li3 C13 H13B 97(5) . . ?
Li1 C13 H13B 168(5) . . ?
Li2 C13 H13B 63(5) . . ?
H13A C13 H13B 97(7) . . ?
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 C15 H15A 109.5 . . ?
Si4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si4 C16 Li1 81.0(3) . . ?
Si4 C16 H16A 109.5 . . ?
Li1 C16 H16A 63.8 . . ?
Si4 C16 H16B 109.5 . . ?
Li1 C16 H16B 169.4 . . ?
H16A C16 H16B 109.5 . . ?
Si4 C16 H16C 109.5 . . ?
Li1 C16 H16C 67.3 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si5 C17 Li2 87.6(4) . . ?
Si5 C17 Y1 153.8(4) . . ?
Li2 C17 Y1 75.7(3) . . ?
Si5 C17 H17A 105(4) . . ?
Li2 C17 H17A 102(4) . . ?
Y1 C17 H17A 98(4) . . ?
Si5 C17 H17B 107(4) . . ?
Li2 C17 H17B 144(4) . . ?
Y1 C17 H17B 78(4) . . ?
H17A C17 H17B 105(6) . . ?
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 . . ?
Si5 C19 H19A 109.5 . . ?
Si5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si5 C20 Li2 78.2(3) . . ?
Si5 C20 H20A 109.5 . . ?
Li2 C20 H20A 72.2 . . ?
Si5 C20 H20B 109.5 . . ?
Li2 C20 H20B 170.3 . . ?
H20A C20 H20B 109.5 . . ?
Si5 C20 H20C 109.5 . . ?
Li2 C20 H20C 61.6 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si6 C21 Li3 84.4(4) . . ?
Si6 C21 Li2 102.6(4) . . ?
Li3 C21 Li2 73.5(4) . . ?
Si6 C21 Y1 159.0(3) . . ?
Li3 C21 Y1 74.6(3) . . ?
Li2 C21 Y1 70.8(3) . . ?
Si6 C21 H21A 106(3) . . ?
Li3 C21 H21A 103(3) . . ?
Li2 C21 H21A 151(3) . . ?
Y1 C21 H21A 80(3) . . ?
Si6 C21 H21B 103(4) . . ?
Li3 C21 H21B 148(4) . . ?
Li2 C21 H21B 74(4) . . ?
Y1 C21 H21B 95(4) . . ?
H21A C21 H21B 105(5) . . ?
Si6 C22 H22A 109.5 . . ?
Si6 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si6 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si6 C23 Li3 78.6(3) . . ?
Si6 C23 H23A 109.5 . . ?
Li3 C23 H23A 168.6 . . ?
Si6 C23 H23B 109.5 . . ?
Li3 C23 H23B 59.5 . . ?
H23A C23 H23B 109.5 . . ?
Si6 C23 H23C 109.5 . . ?
Li3 C23 H23C 74.1 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si6 C24 H24A 109.5 . . ?
Si6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si7 C25 Y2 128.9(3) . . ?
Si7 C25 H25A 105.1 . . ?
Y2 C25 H25A 105.1 . . ?
Si7 C25 H25B 105.1 . . ?
Y2 C25 H25B 105.1 . . ?
H25A C25 H25B 105.9 . . ?
Si7 C26 H26A 109.5 . . ?
Si7 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si7 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si7 C27 H27A 109.5 . . ?
Si7 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si7 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si7 C28 H28A 109.5 . . ?
Si7 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si7 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si8 C29 Li4 89.0(4) . . ?
Si8 C29 Y2 154.6(4) . . ?
Li4 C29 Y2 75.4(3) . . ?
Si8 C29 H29A 108(4) . . ?
Li4 C29 H29A 110(4) . . ?
Y2 C29 H29A 96(4) . . ?
Si8 C29 H29B 100(4) . . ?
Li4 C29 H29B 142(4) . . ?
Y2 C29 H29B 81(4) . . ?
H29A C29 H29B 102(6) . . ?
Si8 C30 H30A 109.5 . . ?
Si8 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si8 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si8 C31 Li4 77.5(3) . . ?
Si8 C31 H31A 109.5 . . ?
Li4 C31 H31A 60.4 . . ?
Si8 C31 H31B 109.5 . . ?
Li4 C31 H31B 74.2 . . ?
H31A C31 H31B 109.5 . . ?
Si8 C31 H31C 109.5 . . ?
Li4 C31 H31C 169.6 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si8 C32 H32A 109.5 . . ?
Si8 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si8 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si9 C33 Li6 116.2(4) . . ?
Si9 C33 Li5 86.0(4) . . ?
Li6 C33 Li5 70.9(4) . . ?
Si9 C33 Li4 164.9(5) . . ?
Li6 C33 Li4 73.5(4) . . ?
Li5 C33 Li4 108.7(5) . . ?
Si9 C33 H33A 104(3) . . ?
Li6 C33 H33A 134(3) . . ?
Li5 C33 H33A 92(3) . . ?
Li4 C33 H33A 73(3) . . ?
Si9 C33 H33B 97(4) . . ?
Li6 C33 H33B 90(3) . . ?
Li5 C33 H33B 160(3) . . ?
Li4 C33 H33B 70(4) . . ?
H33A C33 H33B 106(5) . . ?
Si9 C34 Li5 81.4(3) . . ?
Si9 C34 H34A 109.5 . . ?
Li5 C34 H34A 68.6 . . ?
Si9 C34 H34B 109.5 . . ?
Li5 C34 H34B 62.2 . . ?
H34A C34 H34B 109.5 . . ?
Si9 C34 H34C 109.5 . . ?
Li5 C34 H34C 168.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si9 C35 H35A 109.5 . . ?
Si9 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si9 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si9 C36 H36A 109.5 . . ?
Si9 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si9 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si10 C37 Li6 84.2(4) . . ?
Si10 C37 Li4 101.8(4) . . ?
Li6 C37 Li4 73.1(4) . . ?
Si10 C37 Y2 158.2(4) . . ?
Li6 C37 Y2 74.0(3) . . ?
Li4 C37 Y2 70.7(3) . . ?
Si10 C37 H37A 101(4) . . ?
Li6 C37 H37A 96(4) . . ?
Li4 C37 H37A 153(4) . . ?
Y2 C37 H37A 83(4) . . ?
Si10 C37 H37B 106(4) . . ?
Li6 C37 H37B 154(4) . . ?
Li4 C37 H37B 81(4) . . ?
Y2 C37 H37B 94(4) . . ?
H37A C37 H37B 106(6) . . ?
Si10 C38 Li6 78.8(3) . . ?
Si10 C38 H38A 120(4) . . ?
Li6 C38 H38A 67(4) . . ?
Si10 C38 H38B 121(3) . . ?
Li6 C38 H38B 79(3) . . ?
H38A C38 H38B 100(5) . . ?
Si10 C38 H38C 109(4) . . ?
Li6 C38 H38C 172(4) . . ?
H38A C38 H38C 106(5) . . ?
H38B C38 H38C 97(5) . . ?
Si10 C39 H39A 109.5 . . ?
Si10 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si10 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si10 C40 H40A 109.5 . . ?
Si10 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si10 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si11 C41 Li6 165.7(5) . . ?
Si11 C41 Li5 105.2(4) . . ?
Li6 C41 Li5 70.2(4) . . ?
Si11 C41 Y2 118.2(3) . . ?
Li6 C41 Y2 73.8(3) . . ?
Li5 C41 Y2 70.9(3) . . ?
Si11 C41 H41A 99(4) . . ?
Li6 C41 H41A 90(4) . . ?
Li5 C41 H41A 153(4) . . ?
Y2 C41 H41A 86(4) . . ?
Si11 C41 H41B 102(4) . . ?
Li6 C41 H41B 65(4) . . ?
Li5 C41 H41B 84(5) . . ?
Y2 C41 H41B 137(5) . . ?
H41A C41 H41B 104(6) . . ?
Si11 C42 H42A 109.5 . . ?
Si11 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si11 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si11 C43 H43A 109.5 . . ?
Si11 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si11 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si11 C44 H44A 109.5 . . ?
Si11 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si11 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si12 C45 Li5 163.4(5) . . ?
Si12 C45 Y2 121.6(3) . . ?
Li5 C45 Y2 74.0(3) . . ?
Si12 C45 H45A 98(4) . . ?
Li5 C45 H45A 67(4) . . ?
Y2 C45 H45A 120(4) . . ?
Si12 C45 H45B 99(6) . . ?
Li5 C45 H45B 78(6) . . ?
Y2 C45 H45B 111(5) . . ?
H45A C45 H45B 104(6) . . ?
Si12 C46 H46A 109.5 . . ?
Si12 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si12 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si12 C47 H47A 109.5 . . ?
Si12 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si12 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si12 C48 H48A 109.5 . . ?
Si12 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si12 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C9 Li1 C13 108.6(5) . . ?
C9 Li1 C5 104.3(5) . . ?
C13 Li1 C5 106.8(5) . . ?
C9 Li1 C16 121.0(6) . . ?
C13 Li1 C16 82.4(4) . . ?
C5 Li1 C16 128.3(6) . . ?
C9 Li1 Li3 122.0(5) . . ?
C13 Li1 Li3 52.7(4) . . ?
C5 Li1 Li3 54.3(4) . . ?
C16 Li1 Li3 110.6(5) . . ?
C9 Li1 Si4 126.4(5) . . ?
C13 Li1 Si4 40.9(2) . . ?
C5 Li1 Si4 124.3(5) . . ?
C16 Li1 Si4 41.6(2) . . ?
Li3 Li1 Si4 78.1(4) . . ?
C9 Li1 Y1 58.2(3) . . ?
C13 Li1 Y1 85.6(4) . . ?
C5 Li1 Y1 60.8(3) . . ?
C16 Li1 Y1 166.7(5) . . ?
Li3 Li1 Y1 65.4(3) . . ?
Si4 Li1 Y1 126.4(4) . . ?
C9 Li1 H9A 24.7(8) . . ?
C13 Li1 H9A 128.0(16) . . ?
C5 Li1 H9A 108(2) . . ?
C16 Li1 H9A 104.6(16) . . ?
Li3 Li1 H9A 144.0(14) . . ?
Si4 Li1 H9A 128(2) . . ?
Y1 Li1 H9A 78.6(13) . . ?
C9 Li1 H9B 25.0(8) . . ?
C13 Li1 H9B 87.7(12) . . ?
C5 Li1 H9B 124.9(12) . . ?
C16 Li1 H9B 105.8(13) . . ?
Li3 Li1 H9B 119.4(16) . . ?
Si4 Li1 H9B 101.6(9) . . ?
Y1 Li1 H9B 68.0(14) . . ?
H9A Li1 H9B 40.4(17) . . ?
C17 Li2 C21 99.0(5) . . ?
C17 Li2 C13 116.3(6) . . ?
C21 Li2 C13 102.8(5) . . ?
C17 Li2 C20 82.0(4) . . ?
C21 Li2 C20 142.5(5) . . ?
C13 Li2 C20 110.2(5) . . ?
C17 Li2 Li3 121.2(5) . . ?
C21 Li2 Li3 51.9(4) . . ?
C13 Li2 Li3 51.0(4) . . ?
C20 Li2 Li3 153.9(5) . . ?
C17 Li2 Si5 41.8(3) . . ?
C21 Li2 Si5 135.3(5) . . ?
C13 Li2 Si5 113.2(5) . . ?
C20 Li2 Si5 41.6(2) . . ?
Li3 Li2 Si5 154.4(5) . . ?
C17 Li2 Y1 57.1(3) . . ?
C21 Li2 Y1 60.4(3) . . ?
C13 Li2 Y1 84.5(4) . . ?
C20 Li2 Y1 138.5(5) . . ?
Li3 Li2 Y1 64.2(3) . . ?
Si5 Li2 Y1 96.9(3) . . ?
C17 Li2 H13A 97(2) . . ?
C21 Li2 H13A 119(2) . . ?
C13 Li2 H13A 23(2) . . ?
C20 Li2 H13A 98(2) . . ?
Li3 Li2 H13A 70(2) . . ?
Si5 Li2 H13A 91(2) . . ?
Y1 Li2 H13A 81(2) . . ?
C17 Li2 H13B 133(2) . . ?
C21 Li2 H13B 109(2) . . ?
C13 Li2 H13B 22(2) . . ?
C20 Li2 H13B 96(2) . . ?
Li3 Li2 H13B 60(2) . . ?
Si5 Li2 H13B 114(2) . . ?
Y1 Li2 H13B 106(2) . . ?
H13A Li2 H13B 36(3) . . ?
C17 Li2 H21B 87.4(16) . . ?
C21 Li2 H21B 21.0(14) . . ?
C13 Li2 H21B 123.8(16) . . ?
C20 Li2 H21B 123.7(16) . . ?
Li3 Li2 H21B 72.9(16) . . ?
Si5 Li2 H21B 117.0(16) . . ?
Y1 Li2 H21B 66.3(15) . . ?
H13A Li2 H21B 138(3) . . ?
H13B Li2 H21B 129(3) . . ?
C13 Li3 C21 109.9(5) . . ?
C13 Li3 C5 110.9(5) . . ?
C21 Li3 C5 99.4(5) . . ?
C13 Li3 C23 122.1(5) . . ?
C21 Li3 C23 83.8(4) . . ?
C5 Li3 C23 122.2(5) . . ?
C13 Li3 Li1 55.6(4) . . ?
C21 Li3 Li1 120.2(5) . . ?
C5 Li3 Li1 55.5(4) . . ?
C23 Li3 Li1 155.9(5) . . ?
C13 Li3 Li2 55.5(4) . . ?
C21 Li3 Li2 54.5(4) . . ?
C5 Li3 Li2 119.6(5) . . ?
C23 Li3 Li2 108.9(5) . . ?
Li1 Li3 Li2 89.3(5) . . ?
C13 Li3 Si6 116.8(5) . . ?
C21 Li3 Si6 42.6(3) . . ?
C5 Li3 Si6 126.5(5) . . ?
C23 Li3 Si6 42.8(2) . . ?
Li1 Li3 Si6 160.9(5) . . ?
Li2 Li3 Si6 73.4(4) . . ?
C13 Li3 Y1 84.6(4) . . ?
C21 Li3 Y1 59.4(3) . . ?
C5 Li3 Y1 59.3(3) . . ?
C23 Li3 Y1 141.2(5) . . ?
Li1 Li3 Y1 61.5(3) . . ?
Li2 Li3 Y1 60.8(3) . . ?
Si6 Li3 Y1 101.9(3) . . ?
C13 Li3 H5A 131(2) . . ?
C21 Li3 H5A 81.6(19) . . ?
C5 Li3 H5A 22.9(19) . . ?
C23 Li3 H5A 106(2) . . ?
Li1 Li3 H5A 77(2) . . ?
Li2 Li3 H5A 118(2) . . ?
Si6 Li3 H5A 104(2) . . ?
Y1 Li3 H5A 60(2) . . ?
C13 Li3 H5B 114.5(19) . . ?
C21 Li3 H5B 116(2) . . ?
C5 Li3 H5B 21.9(19) . . ?
C23 Li3 H5B 107(2) . . ?
Li1 Li3 H5B 61.5(19) . . ?
Li2 Li3 H5B 140(2) . . ?
Si6 Li3 H5B 128.7(19) . . ?
Y1 Li3 H5B 81(2) . . ?
H5A Li3 H5B 34(2) . . ?
C29 Li4 C37 99.1(5) . . ?
C29 Li4 C33 116.1(6) . . ?
C37 Li4 C33 103.9(5) . . ?
C29 Li4 C31 80.3(4) . . ?
C37 Li4 C31 142.4(5) . . ?
C33 Li4 C31 110.0(5) . . ?
C29 Li4 Li6 120.9(5) . . ?
C37 Li4 Li6 52.5(4) . . ?
C33 Li4 Li6 51.5(4) . . ?
C31 Li4 Li6 155.4(5) . . ?
C29 Li4 Si8 40.8(3) . . ?
C37 Li4 Si8 134.6(5) . . ?
C33 Li4 Si8 112.6(5) . . ?
C31 Li4 Si8 40.9(2) . . ?
Li6 Li4 Si8 153.3(5) . . ?
C29 Li4 Y2 57.0(3) . . ?
C37 Li4 Y2 60.6(3) . . ?
C33 Li4 Y2 85.3(4) . . ?
C31 Li4 Y2 136.8(4) . . ?
Li6 Li4 Y2 64.1(3) . . ?
Si8 Li4 Y2 95.9(3) . . ?
C29 Li4 H33A 94.9(17) . . ?
C37 Li4 H33A 125.1(16) . . ?
C33 Li4 H33A 26.2(16) . . ?
C31 Li4 H33A 92.2(15) . . ?
Li6 Li4 H33A 74.9(16) . . ?
Si8 Li4 H33A 86.5(16) . . ?
Y2 Li4 H33A 85.2(15) . . ?
C29 Li4 H33B 137.7(17) . . ?
C37 Li4 H33B 106.1(16) . . ?
C33 Li4 H33B 25.0(16) . . ?
C31 Li4 H33B 98.3(16) . . ?
Li6 Li4 H33B 58.0(15) . . ?
Si8 Li4 H33B 118.5(16) . . ?
Y2 Li4 H33B 108.1(16) . . ?
H33A Li4 H33B 43(2) . . ?
C29 Li4 H37B 83.6(18) . . ?
C37 Li4 H37B 25.7(17) . . ?
C33 Li4 H37B 129.5(18) . . ?
C31 Li4 H37B 119.4(18) . . ?
Li6 Li4 H37B 78.1(18) . . ?
Si8 Li4 H37B 111.4(18) . . ?
Y2 Li4 H37B 66.7(17) . . ?
H33A Li4 H37B 147(2) . . ?
H33B Li4 H37B 130(2) . . ?
C45 Li5 C41 103.5(5) . . ?
C45 Li5 C33 108.6(5) . . ?
C41 Li5 C33 107.1(5) . . ?
C45 Li5 C34 122.2(5) . . ?
C41 Li5 C34 127.9(5) . . ?
C33 Li5 C34 82.4(4) . . ?
C45 Li5 Li6 121.4(5) . . ?
C41 Li5 Li6 54.2(4) . . ?
C33 Li5 Li6 53.1(4) . . ?
C34 Li5 Li6 110.5(5) . . ?
C45 Li5 Si9 126.6(5) . . ?
C41 Li5 Si9 124.9(5) . . ?
C33 Li5 Si9 41.0(3) . . ?
C34 Li5 Si9 41.5(2) . . ?
Li6 Li5 Si9 78.7(4) . . ?
C45 Li5 Y2 57.6(3) . . ?
C41 Li5 Y2 60.7(3) . . ?
C33 Li5 Y2 85.5(4) . . ?
C34 Li5 Y2 167.0(5) . . ?
Li6 Li5 Y2 65.2(3) . . ?
Si9 Li5 Y2 126.5(4) . . ?
C45 Li5 H45A 25.7(16) . . ?
C41 Li5 H45A 102.6(17) . . ?
C33 Li5 H45A 131.4(18) . . ?
C34 Li5 H45A 108.2(17) . . ?
Li6 Li5 H45A 141.2(17) . . ?
Si9 Li5 H45A 132.4(17) . . ?
Y2 Li5 H45A 76.4(17) . . ?
C45 Li5 H45B 20.7(18) . . ?
C41 Li5 H45B 122.5(19) . . ?
C33 Li5 H45B 93.5(18) . . ?
C34 Li5 H45B 107.3(19) . . ?
Li6 Li5 H45B 123.4(18) . . ?
Si9 Li5 H45B 105.9(19) . . ?
Y2 Li5 H45B 68.5(18) . . ?
H45A Li5 H45B 38(2) . . ?
C33 Li6 C37 109.4(5) . . ?
C33 Li6 C41 111.5(5) . . ?
C37 Li6 C41 100.2(5) . . ?
C33 Li6 C38 120.4(5) . . ?
C37 Li6 C38 83.6(4) . . ?
C41 Li6 C38 123.3(5) . . ?
C33 Li6 Li5 56.1(4) . . ?
C37 Li6 Li5 120.8(5) . . ?
C41 Li6 Li5 55.6(4) . . ?
C38 Li6 Li5 155.6(6) . . ?
C33 Li6 Li4 55.0(4) . . ?
C37 Li6 Li4 54.5(4) . . ?
C41 Li6 Li4 120.0(5) . . ?
C38 Li6 Li4 108.0(5) . . ?
Li5 Li6 Li4 89.4(5) . . ?
C33 Li6 Si10 115.4(5) . . ?
C37 Li6 Si10 42.3(2) . . ?
C41 Li6 Si10 127.4(5) . . ?
C38 Li6 Si10 42.8(2) . . ?
Li5 Li6 Si10 160.8(5) . . ?
Li4 Li6 Si10 72.8(4) . . ?
C33 Li6 Y2 85.1(4) . . ?
C37 Li6 Y2 59.6(3) . . ?
C41 Li6 Y2 59.6(3) . . ?
C38 Li6 Y2 141.5(5) . . ?
Li5 Li6 Y2 62.0(3) . . ?
Li4 Li6 Y2 61.0(3) . . ?
Si10 Li6 Y2 101.9(3) . . ?
C33 Li6 H38A 98(2) . . ?
C37 Li6 H38A 105(2) . . ?
C41 Li6 H38A 132.4(19) . . ?
C38 Li6 H38A 26(2) . . ?
Li5 Li6 H38A 132(2) . . ?
Li4 Li6 H38A 107.5(19) . . ?
Si10 Li6 H38A 62(2) . . ?
Y2 Li6 H38A 164(2) . . ?
C33 Li6 H41B 113(2) . . ?
C37 Li6 H41B 121(2) . . ?
C41 Li6 H41B 25(2) . . ?
C38 Li6 H41B 108(2) . . ?
Li5 Li6 H41B 61(2) . . ?
Li4 Li6 H41B 143(2) . . ?
Si10 Li6 H41B 132(2) . . ?
Y2 Li6 H41B 85(2) . . ?
H38A Li6 H41B 109(3) . . ?
C1 Si1 C2 111.0(3) . . ?
C1 Si1 C3 110.2(3) . . ?
C2 Si1 C3 108.6(3) . . ?
C1 Si1 C4 113.3(3) . . ?
C2 Si1 C4 106.1(3) . . ?
C3 Si1 C4 107.4(4) . . ?
C5 Si2 C6 112.8(3) . . ?
C5 Si2 C7 111.8(3) . . ?
C6 Si2 C7 107.4(3) . . ?
C5 Si2 C8 110.3(3) . . ?
C6 Si2 C8 106.8(3) . . ?
C7 Si2 C8 107.4(3) . . ?
C9 Si3 C12 111.6(3) . . ?
C9 Si3 C10 114.3(3) . . ?
C12 Si3 C10 105.8(3) . . ?
C9 Si3 C11 110.6(3) . . ?
C12 Si3 C11 107.5(3) . . ?
C10 Si3 C11 106.7(3) . . ?
C13 Si4 C15 109.4(3) . . ?
C13 Si4 C14 115.4(3) . . ?
C15 Si4 C14 109.0(3) . . ?
C13 Si4 C16 109.4(3) . . ?
C15 Si4 C16 107.3(3) . . ?
C14 Si4 C16 105.9(3) . . ?
C13 Si4 Li1 52.3(3) . . ?
C15 Si4 Li1 118.4(3) . . ?
C14 Si4 Li1 132.4(4) . . ?
C16 Si4 Li1 57.4(3) . . ?
C17 Si5 C19 110.6(3) . . ?
C17 Si5 C18 114.8(3) . . ?
C19 Si5 C18 108.2(3) . . ?
C17 Si5 C20 108.6(3) . . ?
C19 Si5 C20 108.3(3) . . ?
C18 Si5 C20 106.1(3) . . ?
C17 Si5 Li2 50.6(3) . . ?
C19 Si5 Li2 111.5(3) . . ?
C18 Si5 Li2 140.2(3) . . ?
C20 Si5 Li2 60.2(3) . . ?
C21 Si6 C22 115.6(3) . . ?
C21 Si6 C24 109.6(3) . . ?
C22 Si6 C24 108.5(3) . . ?
C21 Si6 C23 109.1(3) . . ?
C22 Si6 C23 107.4(3) . . ?
C24 Si6 C23 106.4(3) . . ?
C21 Si6 Li3 53.0(3) . . ?
C22 Si6 Li3 143.6(3) . . ?
C24 Si6 Li3 107.7(3) . . ?
C23 Si6 Li3 58.6(3) . . ?
C25 Si7 C27 109.8(3) . . ?
C25 Si7 C26 110.9(3) . . ?
C27 Si7 C26 108.5(3) . . ?
C25 Si7 C28 113.4(3) . . ?
C27 Si7 C28 107.1(3) . . ?
C26 Si7 C28 107.0(3) . . ?
C29 Si8 C32 113.9(3) . . ?
C29 Si8 C30 109.6(3) . . ?
C32 Si8 C30 109.2(3) . . ?
C29 Si8 C31 109.6(3) . . ?
C32 Si8 C31 106.3(3) . . ?
C30 Si8 C31 108.0(3) . . ?
C29 Si8 Li4 50.2(3) . . ?
C32 Si8 Li4 140.4(3) . . ?
C30 Si8 Li4 110.4(3) . . ?
C31 Si8 Li4 61.6(3) . . ?
C33 Si9 C35 114.9(3) . . ?
C33 Si9 C36 109.7(3) . . ?
C35 Si9 C36 108.6(3) . . ?
C33 Si9 C34 109.9(3) . . ?
C35 Si9 C34 106.4(3) . . ?
C36 Si9 C34 107.0(3) . . ?
C33 Si9 Li5 53.0(3) . . ?
C35 Si9 Li5 131.6(3) . . ?
C36 Si9 Li5 119.7(3) . . ?
C34 Si9 Li5 57.0(3) . . ?
C37 Si10 C39 109.0(3) . . ?
C37 Si10 C40 115.5(3) . . ?
C39 Si10 C40 108.8(3) . . ?
C37 Si10 C38 109.4(3) . . ?
C39 Si10 C38 106.2(3) . . ?
C40 Si10 C38 107.5(3) . . ?
C37 Si10 Li6 53.4(3) . . ?
C39 Si10 Li6 107.5(3) . . ?
C40 Si10 Li6 143.6(3) . . ?
C38 Si10 Li6 58.4(3) . . ?
C44 Si11 C41 111.4(3) . . ?
C44 Si11 C42 108.3(3) . . ?
C41 Si11 C42 110.7(3) . . ?
C44 Si11 C43 107.8(3) . . ?
C41 Si11 C43 112.4(3) . . ?
C42 Si11 C43 106.0(3) . . ?
C45 Si12 C46 110.4(3) . . ?
C45 Si12 C47 110.0(3) . . ?
C46 Si12 C47 108.3(3) . . ?
C45 Si12 C48 114.8(3) . . ?
C46 Si12 C48 106.4(3) . . ?
C47 Si12 C48 106.6(3) . . ?
C1 Y1 C17 99.7(2) . . ?
C1 Y1 C9 110.6(2) . . ?
C17 Y1 C9 90.3(2) . . ?
C1 Y1 C21 107.3(2) . . ?
C17 Y1 C21 82.7(2) . . ?
C9 Y1 C21 142.1(2) . . ?
C1 Y1 C5 112.0(2) . . ?
C17 Y1 C5 147.1(2) . . ?
C9 Y1 C5 86.6(2) . . ?
C21 Y1 C5 79.9(2) . . ?
C1 Y1 Li1 144.3(2) . . ?
C17 Y1 Li1 107.7(3) . . ?
C9 Y1 Li1 48.3(3) . . ?
C21 Y1 Li1 98.7(3) . . ?
C5 Y1 Li1 48.6(3) . . ?
C1 Y1 Li2 134.7(3) . . ?
C17 Y1 Li2 47.2(3) . . ?
C9 Y1 Li2 100.8(3) . . ?
C21 Y1 Li2 48.8(3) . . ?
C5 Y1 Li2 101.3(3) . . ?
Li1 Y1 Li2 81.0(3) . . ?
C1 Y1 Li3 141.7(3) . . ?
C17 Y1 Li3 102.1(3) . . ?
C9 Y1 Li3 100.3(3) . . ?
C21 Y1 Li3 46.0(3) . . ?
C5 Y1 Li3 46.8(3) . . ?
Li1 Y1 Li3 53.1(3) . . ?
Li2 Y1 Li3 55.0(3) . . ?
C1 Y1 H17B 88.7(14) . . ?
C17 Y1 H17B 21.3(14) . . ?
C9 Y1 H17B 77.1(14) . . ?
C21 Y1 H17B 103.4(15) . . ?
C5 Y1 H17B 157.3(14) . . ?
Li1 Y1 H17B 109.0(14) . . ?
Li2 Y1 H17B 67.0(15) . . ?
Li3 Y1 H17B 120.5(14) . . ?
C25 Y2 C29 100.1(2) . . ?
C25 Y2 C45 110.4(2) . . ?
C29 Y2 C45 89.7(2) . . ?
C25 Y2 C37 107.4(2) . . ?
C29 Y2 C37 83.0(2) . . ?
C45 Y2 C37 142.3(2) . . ?
C25 Y2 C41 112.2(2) . . ?
C29 Y2 C41 146.9(2) . . ?
C45 Y2 C41 86.3(2) . . ?
C37 Y2 C41 80.3(2) . . ?
C25 Y2 Li4 135.2(3) . . ?
C29 Y2 Li4 47.6(3) . . ?
C45 Y2 Li4 100.8(3) . . ?
C37 Y2 Li4 48.7(3) . . ?
C41 Y2 Li4 101.0(3) . . ?
C25 Y2 Li5 144.3(3) . . ?
C29 Y2 Li5 107.0(3) . . ?
C45 Y2 Li5 48.4(3) . . ?
C37 Y2 Li5 98.7(3) . . ?
C41 Y2 Li5 48.4(3) . . ?
Li4 Y2 Li5 80.5(3) . . ?
C25 Y2 Li6 141.9(3) . . ?
C29 Y2 Li6 102.3(3) . . ?
C45 Y2 Li6 100.2(2) . . ?
C37 Y2 Li6 46.4(2) . . ?
C41 Y2 Li6 46.6(3) . . ?
Li4 Y2 Li6 54.9(3) . . ?
Li5 Y2 Li6 52.8(3) . . ?
C25 Y2 H29B 90.8(15) . . ?
C29 Y2 H29B 21.8(15) . . ?
C45 Y2 H29B 74.4(15) . . ?
C37 Y2 H29B 104.6(16) . . ?
C41 Y2 H29B 154.2(15) . . ?
Li4 Y2 H29B 67.1(16) . . ?
Li5 Y2 H29B 106.0(15) . . ?
Li6 Y2 H29B 119.7(16) . . ?

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
Y1 C1 Si1 C2 54.7(5) . . . . ?
Y1 C1 Si1 C3 -65.6(5) . . . . ?
Y1 C1 Si1 C4 174.0(4) . . . . ?
Li3 C5 Si2 C6 71(2) . . . . ?
Li1 C5 Si2 C6 143.9(4) . . . . ?
Y1 C5 Si2 C6 -139.9(4) . . . . ?
Li3 C5 Si2 C7 -167.8(19) . . . . ?
Li1 C5 Si2 C7 -94.9(5) . . . . ?
Y1 C5 Si2 C7 -18.7(5) . . . . ?
Li3 C5 Si2 C8 -48(2) . . . . ?
Li1 C5 Si2 C8 24.5(5) . . . . ?
Y1 C5 Si2 C8 100.7(4) . . . . ?
Li1 C9 Si3 C12 -56.2(18) . . . . ?
Y1 C9 Si3 C12 155.1(3) . . . . ?
Li1 C9 Si3 C10 -176.3(17) . . . . ?
Y1 C9 Si3 C10 35.1(5) . . . . ?
Li1 C9 Si3 C11 63.3(18) . . . . ?
Y1 C9 Si3 C11 -85.3(4) . . . . ?
Li3 C13 Si4 C15 -43.7(5) . . . . ?
Li1 C13 Si4 C15 -111.5(4) . . . . ?
Li2 C13 Si4 C15 80.8(19) . . . . ?
Li3 C13 Si4 C14 -167.0(5) . . . . ?
Li1 C13 Si4 C14 125.2(4) . . . . ?
Li2 C13 Si4 C14 -42.6(19) . . . . ?
Li3 C13 Si4 C16 73.6(5) . . . . ?
Li1 C13 Si4 C16 5.8(5) . . . . ?
Li2 C13 Si4 C16 -161.9(18) . . . . ?
Li3 C13 Si4 Li1 67.8(5) . . . . ?
Li2 C13 Si4 Li1 -168(2) . . . . ?
Li2 C17 Si5 C19 101.5(4) . . . . ?
Y1 C17 Si5 C19 51.6(9) . . . . ?
Li2 C17 Si5 C18 -135.8(4) . . . . ?
Y1 C17 Si5 C18 174.4(8) . . . . ?
Li2 C17 Si5 C20 -17.2(4) . . . . ?
Y1 C17 Si5 C20 -67.0(9) . . . . ?
Y1 C17 Si5 Li2 -49.8(8) . . . . ?
Li2 C20 Si5 C17 15.3(4) . . . . ?
Li2 C20 Si5 C19 -104.8(4) . . . . ?
Li2 C20 Si5 C18 139.2(4) . . . . ?
Li3 C21 Si6 C22 -139.2(4) . . . . ?
Li2 C21 Si6 C22 149.0(4) . . . . ?
Y1 C21 Si6 C22 -141.9(10) . . . . ?
Li3 C21 Si6 C24 97.9(4) . . . . ?
Li2 C21 Si6 C24 26.1(5) . . . . ?
Y1 C21 Si6 C24 95.2(11) . . . . ?
Li3 C21 Si6 C23 -18.2(4) . . . . ?
Li2 C21 Si6 C23 -89.9(4) . . . . ?
Y1 C21 Si6 C23 -20.8(12) . . . . ?
Li2 C21 Si6 Li3 -71.7(5) . . . . ?
Y1 C21 Si6 Li3 -2.6(9) . . . . ?
Li3 C23 Si6 C21 17.0(4) . . . . ?
Li3 C23 Si6 C22 142.9(4) . . . . ?
Li3 C23 Si6 C24 -101.1(4) . . . . ?
Y2 C25 Si7 C27 -66.9(5) . . . . ?
Y2 C25 Si7 C26 52.9(5) . . . . ?
Y2 C25 Si7 C28 173.4(4) . . . . ?
Li4 C29 Si8 C32 -136.7(4) . . . . ?
Y2 C29 Si8 C32 172.2(8) . . . . ?
Li4 C29 Si8 C30 100.6(4) . . . . ?
Y2 C29 Si8 C30 49.5(9) . . . . ?
Li4 C29 Si8 C31 -17.8(4) . . . . ?
Y2 C29 Si8 C31 -68.9(9) . . . . ?
Y2 C29 Si8 Li4 -51.1(8) . . . . ?
Li4 C31 Si8 C29 15.5(4) . . . . ?
Li4 C31 Si8 C32 139.0(4) . . . . ?
Li4 C31 Si8 C30 -103.9(3) . . . . ?
Li6 C33 Si9 C35 -169.1(5) . . . . ?
Li5 C33 Si9 C35 124.4(4) . . . . ?
Li4 C33 Si9 C35 -42(2) . . . . ?
Li6 C33 Si9 C36 -46.5(5) . . . . ?
Li5 C33 Si9 C36 -112.9(4) . . . . ?
Li4 C33 Si9 C36 80.7(19) . . . . ?
Li6 C33 Si9 C34 70.9(5) . . . . ?
Li5 C33 Si9 C34 4.5(5) . . . . ?
Li4 C33 Si9 C34 -161.9(18) . . . . ?
Li6 C33 Si9 Li5 66.4(5) . . . . ?
Li4 C33 Si9 Li5 -166(2) . . . . ?
Li5 C34 Si9 C33 -4.2(4) . . . . ?
Li5 C34 Si9 C35 -129.3(4) . . . . ?
Li5 C34 Si9 C36 114.7(4) . . . . ?
Li6 C37 Si10 C39 98.1(4) . . . . ?
Li4 C37 Si10 C39 26.7(5) . . . . ?
Y2 C37 Si10 C39 94.1(10) . . . . ?
Li6 C37 Si10 C40 -139.1(4) . . . . ?
Li4 C37 Si10 C40 149.5(4) . . . . ?
Y2 C37 Si10 C40 -143.1(9) . . . . ?
Li6 C37 Si10 C38 -17.7(5) . . . . ?
Li4 C37 Si10 C38 -89.0(4) . . . . ?
Y2 C37 Si10 C38 -21.6(11) . . . . ?
Li4 C37 Si10 Li6 -71.3(5) . . . . ?
Y2 C37 Si10 Li6 -3.9(9) . . . . ?
Li6 C38 Si10 C37 16.6(4) . . . . ?
Li6 C38 Si10 C39 -100.9(4) . . . . ?
Li6 C38 Si10 C40 142.8(4) . . . . ?
Li6 C41 Si11 C44 -164.5(18) . . . . ?
Li5 C41 Si11 C44 -95.6(5) . . . . ?
Y2 C41 Si11 C44 -19.4(4) . . . . ?
Li6 C41 Si11 C42 -44.0(19) . . . . ?
Li5 C41 Si11 C42 25.0(5) . . . . ?
Y2 C41 Si11 C42 101.2(4) . . . . ?
Li6 C41 Si11 C43 74.3(19) . . . . ?
Li5 C41 Si11 C43 143.3(4) . . . . ?
Y2 C41 Si11 C43 -140.6(3) . . . . ?
Li5 C45 Si12 C46 -49.5(18) . . . . ?
Y2 C45 Si12 C46 152.7(3) . . . . ?
Li5 C45 Si12 C47 70.0(18) . . . . ?
Y2 C45 Si12 C47 -87.8(4) . . . . ?
Li5 C45 Si12 C48 -169.7(17) . . . . ?
Y2 C45 Si12 C48 32.5(5) . . . . ?

_refine_diff_density_max         0.857
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.073



_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_tb424_0m
_database_code_depnum_ccdc_archive 'CCDC 2215409'
loop_
_audit_author_name
_audit_author_address
'Caecilia Maichle-Moessmer'
;University Tuebingen
Germany
;
_audit_update_record             
;
2022-10-27 deposited with the CCDC.	2022-11-18 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            'C36 H84 La Li O5 Si4'
_chemical_formula_weight         855.24

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'
La La -0.2871 2.4523 '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                   17.4785(18)
_cell_length_b                   15.0572(16)
_cell_length_c                   20.279(2)
_cell_angle_alpha                90
_cell_angle_beta                 112.9880(10)
_cell_angle_gamma                90
_cell_volume                     4913.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    425
_cell_measurement_theta_min      1.896
_cell_measurement_theta_max      24.20

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_F_000             1824
_exptl_transmission_factor_min   0.6121
_exptl_transmission_factor_max   0.7459
_exptl_crystal_size_max          0.542
_exptl_crystal_size_mid          0.359
_exptl_crystal_size_min          0.298
_exptl_absorpt_coefficient_mu    0.999
_shelx_estimated_absorpt_T_min   0.614
_shelx_estimated_absorpt_T_max   0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'

_exptl_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            84117
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.051
_diffrn_reflns_theta_max         29.706
_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             13924
_reflns_number_gt                10954
_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 v2019.11-0'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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)+(0.0375P)²+3.4832P] 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         13924
_refine_ls_number_parameters     492
_refine_ls_number_restraints     369
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0868
_refine_ls_wR_factor_gt          0.0775
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.003
_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
La1 La 0.27631(2) 0.64228(2) 0.69586(2) 0.02442(4) Uani 1 1 d . . . . .
Si1 Si 0.48394(4) 0.60299(5) 0.85907(4) 0.03700(16) Uani 1 1 d . . . . .
Si2 Si 0.17228(4) 0.60511(4) 0.83318(3) 0.02575(12) Uani 1 1 d . . . . .
Si3 Si 0.07176(4) 0.74346(4) 0.58265(3) 0.02640(13) Uani 1 1 d . . . . .
Si4 Si 0.27045(4) 0.40743(4) 0.60667(3) 0.03081(14) Uani 1 1 d . . . . .
O1 O 0.35412(14) 0.73989(14) 0.62972(12) 0.0553(5) Uani 1 1 d . U . . .
O2 O 0.31435(11) 0.52878(12) 0.34417(9) 0.0407(4) Uani 1 1 d . . . . .
O3 O 0.18460(11) 0.45476(13) 0.19000(9) 0.0401(4) Uani 1 1 d . U . . .
O4 O 0.12129(10) 0.51173(11) 0.31085(9) 0.0337(4) Uani 1 1 d . . . . .
O5 O 0.23233(10) 0.34546(11) 0.32570(10) 0.0370(4) Uani 1 1 d . U . . .
C1 C 0.40943(15) 0.68562(17) 0.80564(14) 0.0366(5) Uani 1 1 d . . . . .
H1A H 0.4405 0.7281 0.7882 0.044 Uiso 1 1 calc R U . . .
H1AB H 0.3909 0.7189 0.8389 0.044 Uiso 1 1 calc R U . . .
C2 C 0.43171(16) 0.51615(18) 0.89281(14) 0.0387(6) Uani 1 1 d . . . . .
H2A H 0.3962 0.4793 0.8527 0.058 Uiso 1 1 calc R U . . .
H2B H 0.3977 0.5449 0.9153 0.058 Uiso 1 1 calc R U . . .
H2C H 0.4739 0.4788 0.9281 0.058 Uiso 1 1 calc R U . . .
C3 C 0.5725(2) 0.6448(3) 0.9407(2) 0.0824(14) Uani 1 1 d . . . . .
H3A H 0.6054 0.6875 0.9263 0.124 Uiso 1 1 calc R U . . .
H3B H 0.6077 0.5948 0.9657 0.124 Uiso 1 1 calc R U . . .
H3C H 0.5504 0.6741 0.9728 0.124 Uiso 1 1 calc R U . . .
C4 C 0.5317(2) 0.5475(2) 0.8013(2) 0.0650(10) Uani 1 1 d . . . . .
H4A H 0.4878 0.5213 0.7593 0.097 Uiso 1 1 calc R U . . .
H4B H 0.5699 0.5008 0.8288 0.097 Uiso 1 1 calc R U . . .
H4C H 0.5624 0.5916 0.7857 0.097 Uiso 1 1 calc R U . . .
C5 C 0.20603(14) 0.55403(15) 0.76757(12) 0.0261(4) Uani 1 1 d . . . . .
H5A H 0.1565 0.5249 0.7317 0.031 Uiso 1 1 calc R U . . .
H5AB H 0.2450 0.5059 0.7929 0.031 Uiso 1 1 calc R U . . .
C6 C 0.23228(16) 0.70942(17) 0.87336(13) 0.0351(5) Uani 1 1 d . . . . .
H6A H 0.2240 0.7532 0.8354 0.053 Uiso 1 1 calc R U . . .
H6B H 0.2916 0.6953 0.8970 0.053 Uiso 1 1 calc R U . . .
H6C H 0.2124 0.7340 0.9086 0.053 Uiso 1 1 calc R U . . .
C7 C 0.1837(2) 0.53268(18) 0.91270(14) 0.0454(7) Uani 1 1 d . . . . .
H7A H 0.1473 0.4808 0.8964 0.068 Uiso 1 1 calc R U . . .
H7B H 0.1682 0.5667 0.9468 0.068 Uiso 1 1 calc R U . . .
H7C H 0.2415 0.5130 0.9361 0.068 Uiso 1 1 calc R U . . .
C8 C 0.06049(15) 0.64027(16) 0.79046(14) 0.0345(5) Uani 1 1 d . . . . .
H8A H 0.0537 0.6830 0.7521 0.052 Uiso 1 1 calc R U . . .
H8B H 0.0439 0.6681 0.8266 0.052 Uiso 1 1 calc R U . . .
H8C H 0.0255 0.5881 0.7704 0.052 Uiso 1 1 calc R U . . .
C9 C 0.17017(14) 0.77268(16) 0.65488(13) 0.0317(5) Uani 1 1 d . . . . .
H9A H 0.1589 0.7936 0.6965 0.038 Uiso 1 1 calc R U . . .
H9AB H 0.1956 0.8226 0.6388 0.038 Uiso 1 1 calc R U . . .
C10 C -0.02493(16) 0.78721(19) 0.59157(14) 0.0381(6) Uani 1 1 d . . . . .
H10A H -0.0262 0.8521 0.5876 0.057 Uiso 1 1 calc R U . . .
H10B H -0.0246 0.7700 0.6383 0.057 Uiso 1 1 calc R U . . .
H10C H -0.0742 0.7622 0.5534 0.057 Uiso 1 1 calc R U . . .
C11 C 0.05942(17) 0.61911(16) 0.57822(14) 0.0367(6) Uani 1 1 d . . . . .
H11A H 0.0059 0.6034 0.5403 0.055 Uiso 1 1 calc R U . . .
H11B H 0.0613 0.5969 0.6243 0.055 Uiso 1 1 calc R U . . .
H11C H 0.1046 0.5923 0.5678 0.055 Uiso 1 1 calc R U . . .
C12 C 0.06728(17) 0.78091(17) 0.49259(13) 0.0376(6) Uani 1 1 d . . . . .
H12A H 0.0166 0.7580 0.4549 0.056 Uiso 1 1 calc R U . . .
H12B H 0.1159 0.7583 0.4852 0.056 Uiso 1 1 calc R U . . .
H12C H 0.0670 0.8460 0.4908 0.056 Uiso 1 1 calc R U . . .
C13 C 0.28872(17) 0.52658(17) 0.60444(13) 0.0361(5) Uani 1 1 d . . . . .
H13A H 0.2507 0.5473 0.5565 0.043 Uiso 1 1 calc R U . . .
H13B H 0.3457 0.5329 0.6059 0.043 Uiso 1 1 calc R U . . .
C14 C 0.16443(18) 0.3838(2) 0.6043(2) 0.0572(9) Uani 1 1 d . . . . .
H14A H 0.1225 0.4104 0.5612 0.086 Uiso 1 1 calc R U . . .
H14B H 0.1593 0.4093 0.6469 0.086 Uiso 1 1 calc R U . . .
H14C H 0.1558 0.3195 0.6036 0.086 Uiso 1 1 calc R U . . .
C15 C 0.2785(2) 0.3405(2) 0.53118(16) 0.0567(9) Uani 1 1 d . . . . .
H15A H 0.2368 0.3613 0.4855 0.085 Uiso 1 1 calc R U . . .
H15B H 0.2688 0.2776 0.5378 0.085 Uiso 1 1 calc R U . . .
H15C H 0.3341 0.3477 0.5310 0.085 Uiso 1 1 calc R U . . .
C16 C 0.34840(19) 0.3573(2) 0.69070(15) 0.0480(7) Uani 1 1 d . . . . .
H16A H 0.3361 0.2941 0.6926 0.072 Uiso 1 1 calc R U . . .
H16B H 0.3455 0.3876 0.7324 0.072 Uiso 1 1 calc R U . . .
H16C H 0.4043 0.3640 0.6910 0.072 Uiso 1 1 calc R U . . .
C18 C 0.4698(2) 0.7931(3) 0.61145(19) 0.0641(9) Uani 1 1 d . U . . .
H18A H 0.4995 0.8268 0.6561 0.077 Uiso 0.624(7) 1 calc R U P A 1
H18B H 0.5084 0.7786 0.5880 0.077 Uiso 0.624(7) 1 calc R U P A 1
H18C H 0.4922 0.7564 0.5826 0.077 Uiso 0.376(7) 1 calc R U P A 2
H18D H 0.5127 0.8374 0.6379 0.077 Uiso 0.376(7) 1 calc R U P A 2
C19 C 0.39354(19) 0.8411(2) 0.56184(18) 0.0597(8) Uani 1 1 d . U . . .
H19A H 0.3751 0.8169 0.5127 0.072 Uiso 0.624(7) 1 calc R U P A 1
H19B H 0.4051 0.9053 0.5605 0.072 Uiso 0.624(7) 1 calc R U P A 1
H19C H 0.3913 0.8455 0.5124 0.072 Uiso 0.376(7) 1 calc R U P A 2
H19D H 0.3875 0.9008 0.5798 0.072 Uiso 0.376(7) 1 calc R U P A 2
C21 C 0.37041(18) 0.5654(2) 0.31524(16) 0.0472(7) Uani 1 1 d . . . . .
H21A H 0.3503 0.6237 0.2926 0.057 Uiso 1 1 calc R U . . .
H21B H 0.3763 0.5250 0.2790 0.057 Uiso 1 1 calc R U . . .
C22 C 0.45172(19) 0.5752(3) 0.37837(19) 0.0612(9) Uani 1 1 d . . . . .
H22A H 0.4832 0.5187 0.3891 0.073 Uiso 1 1 calc R U . . .
H22B H 0.4864 0.6223 0.3700 0.073 Uiso 1 1 calc R U . . .
C23 C 0.42438(19) 0.6003(2) 0.43753(17) 0.0523(7) Uani 1 1 d . . . . .
H23A H 0.4160 0.6653 0.4384 0.063 Uiso 1 1 calc R U . . .
H23B H 0.4658 0.5813 0.4847 0.063 Uiso 1 1 calc R U . . .
C24 C 0.34340(19) 0.5512(2) 0.41925(15) 0.0490(7) Uani 1 1 d . . . . .
H24A H 0.3521 0.4967 0.4486 0.059 Uiso 1 1 calc R U . . .
H24B H 0.3023 0.5892 0.4283 0.059 Uiso 1 1 calc R U . . .
C27 C 0.1197(2) 0.4618(2) 0.06462(16) 0.0573(8) Uani 1 1 d . U . . .
H27A H 0.1155 0.5176 0.0376 0.069 Uiso 0.424(10) 1 calc R U P B 1
H27B H 0.0771 0.4197 0.0340 0.069 Uiso 0.424(10) 1 calc R U P B 1
H27C H 0.0667 0.4432 0.0262 0.069 Uiso 0.576(10) 1 calc R U P B 2
H27D H 0.1402 0.5156 0.0488 0.069 Uiso 0.576(10) 1 calc R U P B 2
C28 C 0.10779(16) 0.47943(18) 0.13258(13) 0.0362(5) Uani 1 1 d . U . . .
H28A H 0.0956 0.5430 0.1361 0.043 Uiso 1 1 calc R U . . .
H28B H 0.0612 0.4436 0.1344 0.043 Uiso 1 1 calc R U . . .
C29 C 0.06757(16) 0.58573(16) 0.27781(14) 0.0363(5) Uani 1 1 d . . . . .
H29A H 0.0294 0.5705 0.2284 0.044 Uiso 1 1 calc R U . . .
H29B H 0.1007 0.6383 0.2760 0.044 Uiso 1 1 calc R U . . .
C30 C 0.01929(17) 0.60433(18) 0.32386(15) 0.0408(6) Uani 1 1 d . . . . .
H30A H 0.0079 0.6686 0.3249 0.049 Uiso 1 1 calc R U . . .
H30B H -0.0340 0.5715 0.3064 0.049 Uiso 1 1 calc R U . . .
C31 C 0.07659(19) 0.57165(19) 0.39666(15) 0.0452(6) Uani 1 1 d . . . . .
H31A H 0.1192 0.6166 0.4221 0.054 Uiso 1 1 calc R U . . .
H31B H 0.0454 0.5557 0.4265 0.054 Uiso 1 1 calc R U . . .
C32 C 0.11479(18) 0.49135(19) 0.37805(14) 0.0408(6) Uani 1 1 d . . . . .
H32A H 0.1704 0.4794 0.4157 0.049 Uiso 1 1 calc R U . . .
H32B H 0.0793 0.4385 0.3730 0.049 Uiso 1 1 calc R U . . .
C35 C 0.2853(2) 0.2020(2) 0.3611(2) 0.0625(8) Uani 1 1 d . U . . .
H35A H 0.3011 0.1651 0.3280 0.075 Uiso 0.424(10) 1 calc R U P B 1
H35B H 0.3149 0.1791 0.4104 0.075 Uiso 0.424(10) 1 calc R U P B 1
H35C H 0.2890 0.1874 0.4099 0.075 Uiso 0.576(10) 1 calc R U P B 2
H35D H 0.3219 0.1612 0.3485 0.075 Uiso 0.576(10) 1 calc R U P B 2
C36 C 0.30897(16) 0.29639(18) 0.35710(14) 0.0379(5) Uani 1 1 d . U . . .
H36A H 0.3427 0.3194 0.4055 0.046 Uiso 1 1 calc R U . . .
H36B H 0.3418 0.3016 0.3271 0.046 Uiso 1 1 calc R U . . .
Li1 Li 0.2130(3) 0.4663(3) 0.2914(2) 0.0326(9) Uani 1 1 d . . . . .
C17 C 0.4269(4) 0.7113(4) 0.6242(4) 0.0609(12) Uani 0.624(7) 1 d . U P A 1
H17A H 0.4142 0.6690 0.5839 0.073 Uiso 0.624(7) 1 calc R U P A 1
H17B H 0.4631 0.6811 0.6689 0.073 Uiso 0.624(7) 1 calc R U P A 1
C20 C 0.3259(3) 0.8259(4) 0.5926(3) 0.0505(12) Uani 0.624(7) 1 d . U P A 1
H20A H 0.3263 0.8735 0.6264 0.061 Uiso 0.624(7) 1 calc R U P A 1
H20B H 0.2697 0.8212 0.5541 0.061 Uiso 0.624(7) 1 calc R U P A 1
C33 C 0.1651(7) 0.2851(8) 0.3117(6) 0.0377(17) Uani 0.424(10) 1 d . U P B 1
H33A H 0.1329 0.2795 0.2595 0.045 Uiso 0.424(10) 1 calc R U P B 1
H33B H 0.1274 0.3065 0.3342 0.045 Uiso 0.424(10) 1 calc R U P B 1
C26 C 0.2088(7) 0.4208(8) 0.0880(5) 0.0542(17) Uani 0.424(10) 1 d . U P B 1
H26A H 0.2094 0.3718 0.0557 0.065 Uiso 0.424(10) 1 calc R U P B 1
H26B H 0.2497 0.4664 0.0883 0.065 Uiso 0.424(10) 1 calc R U P B 1
C25 C 0.2272(7) 0.3862(7) 0.1644(5) 0.0438(16) Uani 0.424(10) 1 d . U P B 1
H25A H 0.2031 0.3265 0.1636 0.053 Uiso 0.424(10) 1 calc R U P B 1
H25B H 0.2876 0.3845 0.1939 0.053 Uiso 0.424(10) 1 calc R U P B 1
C34 C 0.2016(5) 0.1975(5) 0.3428(6) 0.0508(16) Uani 0.424(10) 1 d . U P B 1
H34A H 0.1896 0.1843 0.3856 0.061 Uiso 0.424(10) 1 calc R U P B 1
H34B H 0.1774 0.1497 0.3072 0.061 Uiso 0.424(10) 1 calc R U P B 1
C20A C 0.3293(5) 0.7728(7) 0.5684(5) 0.0538(17) Uani 0.376(7) 1 d . U P A 2
H20C H 0.2754 0.8029 0.5576 0.065 Uiso 0.376(7) 1 calc R U P A 2
H20D H 0.3204 0.7248 0.5328 0.065 Uiso 0.376(7) 1 calc R U P A 2
C33A C 0.1633(6) 0.2824(6) 0.2914(5) 0.0474(19) Uani 0.576(10) 1 d . U P B 2
H33C H 0.1196 0.2912 0.3105 0.057 Uiso 0.576(10) 1 calc R U P B 2
H33D H 0.1384 0.2924 0.2390 0.057 Uiso 0.576(10) 1 calc R U P B 2
C26A C 0.1792(5) 0.3926(5) 0.0810(3) 0.0491(13) Uani 0.576(10) 1 d . U P B 2
H26C H 0.2093 0.3935 0.0486 0.059 Uiso 0.576(10) 1 calc R U P B 2
H26D H 0.1531 0.3337 0.0784 0.059 Uiso 0.576(10) 1 calc R U P B 2
C25A C 0.2368(5) 0.4160(7) 0.1583(4) 0.0575(17) Uani 0.576(10) 1 d . U P B 2
H25C H 0.2644 0.3620 0.1848 0.069 Uiso 0.576(10) 1 calc R U P B 2
H25D H 0.2800 0.4587 0.1586 0.069 Uiso 0.576(10) 1 calc R U P B 2
C34A C 0.1951(4) 0.1953(4) 0.3062(4) 0.0499(14) Uani 0.576(10) 1 d . U P B 2
H34C H 0.1934 0.1664 0.2618 0.060 Uiso 0.576(10) 1 calc R U P B 2
H34D H 0.1615 0.1595 0.3260 0.060 Uiso 0.576(10) 1 calc R U P B 2
C17A C 0.4543(7) 0.7390(9) 0.6603(7) 0.069(2) Uani 0.376(7) 1 d . U P A 2
H17C H 0.4791 0.7638 0.7093 0.082 Uiso 0.376(7) 1 calc R U P A 2
H17D H 0.4760 0.6782 0.6604 0.082 Uiso 0.376(7) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 C1 2.598(3) . ?
La1 C9 2.605(2) . ?
La1 C5 2.605(2) . ?
La1 C13 2.614(2) . ?
La1 O1 2.6895(18) . ?
Si1 C1 1.821(3) . ?
Si1 C2 1.871(3) . ?
Si1 C3 1.880(3) . ?
Si1 C4 1.880(3) . ?
Si2 C5 1.823(2) . ?
Si2 C8 1.878(2) . ?
Si2 C6 1.888(3) . ?
Si2 C7 1.892(3) . ?
Si3 C9 1.825(2) . ?
Si3 C11 1.883(3) . ?
Si3 C12 1.884(2) . ?
Si3 C10 1.887(3) . ?
Si4 C13 1.826(3) . ?
Si4 C14 1.869(3) . ?
Si4 C16 1.875(3) . ?
Si4 C15 1.884(3) . ?
O1 C20A 1.249(9) . ?
O1 C17 1.388(6) . ?
O1 C20 1.482(5) . ?
O1 C17A 1.614(11) . ?
O2 C21 1.434(3) . ?
O2 C24 1.444(3) . ?
O2 Li1 1.921(5) . ?
O3 C25A 1.431(7) . ?
O3 C28 1.440(3) . ?
O3 C25 1.481(9) . ?
O3 Li1 1.925(4) . ?
O4 C29 1.442(3) . ?
O4 C32 1.444(3) . ?
O4 Li1 1.920(4) . ?
O5 C33 1.424(11) . ?
O5 C36 1.442(3) . ?
O5 C33A 1.479(8) . ?
O5 Li1 1.930(5) . ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
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 0.9900 . ?
C5 H5AB 0.9900 . ?
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 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
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 0.9900 . ?
C13 H13B 0.9900 . ?
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 . ?
C18 C17A 1.388(10) . ?
C18 C19 1.504(5) . ?
C18 C17 1.516(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C19 C20 1.553(6) . ?
C19 C20A 1.566(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C21 C22 1.503(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.503(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.509(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C27 C26A 1.417(7) . ?
C27 C28 1.495(4) . ?
C27 C26 1.567(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.509(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.506(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.499(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C35 C34 1.363(9) . ?
C35 C36 1.491(4) . ?
C35 C34A 1.538(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C33 C34 1.493(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C26 C25 1.545(15) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C33A C34A 1.409(10) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C26A C25A 1.536(12) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C17A H17C 0.9900 . ?
C17A H17D 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
C1 La1 C9 111.84(8) . . ?
C1 La1 C5 96.29(8) . . ?
C9 La1 C5 97.48(7) . . ?
C1 La1 C13 118.72(8) . . ?
C9 La1 C13 121.47(8) . . ?
C5 La1 C13 104.11(8) . . ?
C1 La1 O1 80.33(8) . . ?
C9 La1 O1 82.23(7) . . ?
C5 La1 O1 176.18(7) . . ?
C13 La1 O1 79.18(8) . . ?
C1 Si1 C2 110.95(12) . . ?
C1 Si1 C3 116.52(16) . . ?
C2 Si1 C3 105.27(16) . . ?
C1 Si1 C4 108.75(14) . . ?
C2 Si1 C4 108.46(15) . . ?
C3 Si1 C4 106.6(2) . . ?
C5 Si2 C8 110.93(11) . . ?
C5 Si2 C6 112.49(11) . . ?
C8 Si2 C6 105.50(11) . . ?
C5 Si2 C7 114.99(11) . . ?
C8 Si2 C7 107.46(13) . . ?
C6 Si2 C7 104.83(13) . . ?
C9 Si3 C11 109.43(11) . . ?
C9 Si3 C12 112.05(12) . . ?
C11 Si3 C12 106.90(12) . . ?
C9 Si3 C10 115.95(11) . . ?
C11 Si3 C10 105.16(13) . . ?
C12 Si3 C10 106.78(12) . . ?
C13 Si4 C14 111.55(13) . . ?
C13 Si4 C16 110.24(13) . . ?
C14 Si4 C16 107.95(16) . . ?
C13 Si4 C15 115.87(13) . . ?
C14 Si4 C15 105.40(16) . . ?
C16 Si4 C15 105.36(14) . . ?
C17 O1 C20 111.3(3) . . ?
C20A O1 C17A 106.8(5) . . ?
C20A O1 La1 131.8(4) . . ?
C17 O1 La1 121.9(3) . . ?
C20 O1 La1 126.8(2) . . ?
C17A O1 La1 119.2(4) . . ?
C21 O2 C24 109.0(2) . . ?
C21 O2 Li1 126.1(2) . . ?
C24 O2 Li1 124.8(2) . . ?
C25A O3 C28 107.4(4) . . ?
C28 O3 C25 109.5(4) . . ?
C25A O3 Li1 125.0(4) . . ?
C28 O3 Li1 127.58(19) . . ?
C25 O3 Li1 118.8(4) . . ?
C29 O4 C32 109.00(18) . . ?
C29 O4 Li1 128.59(19) . . ?
C32 O4 Li1 119.88(19) . . ?
C33 O5 C36 108.2(6) . . ?
C36 O5 C33A 109.0(5) . . ?
C33 O5 Li1 121.0(5) . . ?
C36 O5 Li1 130.1(2) . . ?
C33A O5 Li1 116.1(4) . . ?
Si1 C1 La1 122.09(12) . . ?
Si1 C1 H1A 106.8 . . ?
La1 C1 H1A 106.8 . . ?
Si1 C1 H1AB 106.8 . . ?
La1 C1 H1AB 106.8 . . ?
H1A C1 H1AB 106.7 . . ?
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 La1 123.36(11) . . ?
Si2 C5 H5A 106.5 . . ?
La1 C5 H5A 106.5 . . ?
Si2 C5 H5AB 106.5 . . ?
La1 C5 H5AB 106.5 . . ?
H5A C5 H5AB 106.5 . . ?
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 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 La1 113.90(11) . . ?
Si3 C9 H9A 108.8 . . ?
La1 C9 H9A 108.8 . . ?
Si3 C9 H9AB 108.8 . . ?
La1 C9 H9AB 108.8 . . ?
H9A C9 H9AB 107.7 . . ?
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 . . ?
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 . . ?
Si4 C13 La1 124.99(12) . . ?
Si4 C13 H13A 106.1 . . ?
La1 C13 H13A 106.1 . . ?
Si4 C13 H13B 106.1 . . ?
La1 C13 H13B 106.1 . . ?
H13A C13 H13B 106.3 . . ?
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 C15 H15A 109.5 . . ?
Si4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si4 C16 H16A 109.5 . . ?
Si4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17A C18 C19 113.0(5) . . ?
C19 C18 C17 97.9(3) . . ?
C19 C18 H18A 112.2 . . ?
C17 C18 H18A 112.2 . . ?
C19 C18 H18B 112.2 . . ?
C17 C18 H18B 112.2 . . ?
H18A C18 H18B 109.8 . . ?
C17A C18 H18C 109.0 . . ?
C19 C18 H18C 109.0 . . ?
C17A C18 H18D 109.0 . . ?
C19 C18 H18D 109.0 . . ?
H18C C18 H18D 107.8 . . ?
C18 C19 C20 105.9(3) . . ?
C18 C19 C20A 96.0(4) . . ?
C18 C19 H19A 110.6 . . ?
C20 C19 H19A 110.6 . . ?
C18 C19 H19B 110.5 . . ?
C20 C19 H19B 110.6 . . ?
H19A C19 H19B 108.7 . . ?
C18 C19 H19C 112.5 . . ?
C20A C19 H19C 112.5 . . ?
C18 C19 H19D 112.5 . . ?
C20A C19 H19D 112.5 . . ?
H19C C19 H19D 110.1 . . ?
O2 C21 C22 105.0(2) . . ?
O2 C21 H21A 110.7 . . ?
C22 C21 H21A 110.7 . . ?
O2 C21 H21B 110.7 . . ?
C22 C21 H21B 110.7 . . ?
H21A C21 H21B 108.8 . . ?
C23 C22 C21 102.4(2) . . ?
C23 C22 H22A 111.3 . . ?
C21 C22 H22A 111.3 . . ?
C23 C22 H22B 111.3 . . ?
C21 C22 H22B 111.3 . . ?
H22A C22 H22B 109.2 . . ?
C22 C23 C24 103.9(2) . . ?
C22 C23 H23A 111.0 . . ?
C24 C23 H23A 111.0 . . ?
C22 C23 H23B 111.0 . . ?
C24 C23 H23B 111.0 . . ?
H23A C23 H23B 109.0 . . ?
O2 C24 C23 106.5(2) . . ?
O2 C24 H24A 110.4 . . ?
C23 C24 H24A 110.4 . . ?
O2 C24 H24B 110.4 . . ?
C23 C24 H24B 110.4 . . ?
H24A C24 H24B 108.6 . . ?
C26A C27 C28 105.5(3) . . ?
C28 C27 C26 105.7(4) . . ?
C28 C27 H27A 110.6 . . ?
C26 C27 H27A 110.6 . . ?
C28 C27 H27B 110.6 . . ?
C26 C27 H27B 110.6 . . ?
H27A C27 H27B 108.7 . . ?
C26A C27 H27C 110.6 . . ?
C28 C27 H27C 110.6 . . ?
C26A C27 H27D 110.6 . . ?
C28 C27 H27D 110.6 . . ?
H27C C27 H27D 108.8 . . ?
O3 C28 C27 106.2(2) . . ?
O3 C28 H28A 110.5 . . ?
C27 C28 H28A 110.5 . . ?
O3 C28 H28B 110.5 . . ?
C27 C28 H28B 110.5 . . ?
H28A C28 H28B 108.7 . . ?
O4 C29 C30 106.01(19) . . ?
O4 C29 H29A 110.5 . . ?
C30 C29 H29A 110.5 . . ?
O4 C29 H29B 110.5 . . ?
C30 C29 H29B 110.5 . . ?
H29A C29 H29B 108.7 . . ?
C31 C30 C29 103.1(2) . . ?
C31 C30 H30A 111.1 . . ?
C29 C30 H30A 111.1 . . ?
C31 C30 H30B 111.1 . . ?
C29 C30 H30B 111.1 . . ?
H30A C30 H30B 109.1 . . ?
C32 C31 C30 102.0(2) . . ?
C32 C31 H31A 111.4 . . ?
C30 C31 H31A 111.4 . . ?
C32 C31 H31B 111.4 . . ?
C30 C31 H31B 111.4 . . ?
H31A C31 H31B 109.2 . . ?
O4 C32 C31 105.8(2) . . ?
O4 C32 H32A 110.6 . . ?
C31 C32 H32A 110.6 . . ?
O4 C32 H32B 110.6 . . ?
C31 C32 H32B 110.6 . . ?
H32A C32 H32B 108.7 . . ?
C34 C35 C36 108.9(4) . . ?
C36 C35 C34A 104.5(3) . . ?
C34 C35 H35A 109.9 . . ?
C36 C35 H35A 109.9 . . ?
C34 C35 H35B 109.9 . . ?
C36 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
C36 C35 H35C 110.8 . . ?
C34A C35 H35C 110.8 . . ?
C36 C35 H35D 110.8 . . ?
C34A C35 H35D 110.8 . . ?
H35C C35 H35D 108.9 . . ?
O5 C36 C35 106.4(2) . . ?
O5 C36 H36A 110.4 . . ?
C35 C36 H36A 110.4 . . ?
O5 C36 H36B 110.4 . . ?
C35 C36 H36B 110.4 . . ?
H36A C36 H36B 108.6 . . ?
O4 Li1 O2 111.9(2) . . ?
O4 Li1 O3 111.4(2) . . ?
O2 Li1 O3 115.9(2) . . ?
O4 Li1 O5 107.7(2) . . ?
O2 Li1 O5 105.5(2) . . ?
O3 Li1 O5 103.6(2) . . ?
O1 C17 C18 106.9(4) . . ?
O1 C17 H17A 110.3 . . ?
C18 C17 H17A 110.3 . . ?
O1 C17 H17B 110.3 . . ?
C18 C17 H17B 110.3 . . ?
H17A C17 H17B 108.6 . . ?
O1 C20 C19 100.3(4) . . ?
O1 C20 H20A 111.7 . . ?
C19 C20 H20A 111.7 . . ?
O1 C20 H20B 111.7 . . ?
C19 C20 H20B 111.7 . . ?
H20A C20 H20B 109.5 . . ?
O5 C33 C34 107.2(9) . . ?
O5 C33 H33A 110.3 . . ?
C34 C33 H33A 110.3 . . ?
O5 C33 H33B 110.3 . . ?
C34 C33 H33B 110.3 . . ?
H33A C33 H33B 108.5 . . ?
C25 C26 C27 103.3(7) . . ?
C25 C26 H26A 111.1 . . ?
C27 C26 H26A 111.1 . . ?
C25 C26 H26B 111.1 . . ?
C27 C26 H26B 111.1 . . ?
H26A C26 H26B 109.1 . . ?
O3 C25 C26 100.3(7) . . ?
O3 C25 H25A 111.7 . . ?
C26 C25 H25A 111.7 . . ?
O3 C25 H25B 111.7 . . ?
C26 C25 H25B 111.7 . . ?
H25A C25 H25B 109.5 . . ?
C35 C34 C33 108.0(7) . . ?
C35 C34 H34A 110.1 . . ?
C33 C34 H34A 110.1 . . ?
C35 C34 H34B 110.1 . . ?
C33 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
O1 C20A C19 111.3(7) . . ?
O1 C20A H20C 109.4 . . ?
C19 C20A H20C 109.4 . . ?
O1 C20A H20D 109.4 . . ?
C19 C20A H20D 109.4 . . ?
H20C C20A H20D 108.0 . . ?
C34A C33A O5 108.4(7) . . ?
C34A C33A H33C 110.0 . . ?
O5 C33A H33C 110.0 . . ?
C34A C33A H33D 110.0 . . ?
O5 C33A H33D 110.0 . . ?
H33C C33A H33D 108.4 . . ?
C27 C26A C25A 101.5(5) . . ?
C27 C26A H26C 111.5 . . ?
C25A C26A H26C 111.5 . . ?
C27 C26A H26D 111.5 . . ?
C25A C26A H26D 111.5 . . ?
H26C C26A H26D 109.3 . . ?
O3 C25A C26A 105.8(6) . . ?
O3 C25A H25C 110.6 . . ?
C26A C25A H25C 110.6 . . ?
O3 C25A H25D 110.6 . . ?
C26A C25A H25D 110.6 . . ?
H25C C25A H25D 108.7 . . ?
C33A C34A C35 107.5(5) . . ?
C33A C34A H34C 110.2 . . ?
C35 C34A H34C 110.2 . . ?
C33A C34A H34D 110.2 . . ?
C35 C34A H34D 110.2 . . ?
H34C C34A H34D 108.5 . . ?
C18 C17A O1 101.8(7) . . ?
C18 C17A H17C 111.4 . . ?
O1 C17A H17C 111.4 . . ?
C18 C17A H17D 111.4 . . ?
O1 C17A H17D 111.4 . . ?
H17C C17A H17D 109.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Si1 C1 La1 -55.00(18) . . . . ?
C3 Si1 C1 La1 -175.42(19) . . . . ?
C4 Si1 C1 La1 64.20(19) . . . . ?
C8 Si2 C5 La1 92.56(14) . . . . ?
C6 Si2 C5 La1 -25.34(16) . . . . ?
C7 Si2 C5 La1 -145.25(14) . . . . ?
C11 Si3 C9 La1 19.03(15) . . . . ?
C12 Si3 C9 La1 -99.36(13) . . . . ?
C10 Si3 C9 La1 137.72(12) . . . . ?
C14 Si4 C13 La1 56.4(2) . . . . ?
C16 Si4 C13 La1 -63.53(19) . . . . ?
C15 Si4 C13 La1 176.97(15) . . . . ?
C17 C18 C19 C20 39.9(5) . . . . ?
C17A C18 C19 C20A -24.5(10) . . . . ?
C24 O2 C21 C22 24.4(3) . . . . ?
Li1 O2 C21 C22 -159.2(2) . . . . ?
O2 C21 C22 C23 -35.7(3) . . . . ?
C21 C22 C23 C24 33.2(3) . . . . ?
C21 O2 C24 C23 -3.0(3) . . . . ?
Li1 O2 C24 C23 -179.5(2) . . . . ?
C22 C23 C24 O2 -19.4(3) . . . . ?
C25A O3 C28 C27 -5.4(5) . . . . ?
C25 O3 C28 C27 -26.6(5) . . . . ?
Li1 O3 C28 C27 176.7(3) . . . . ?
C26A C27 C28 O3 27.5(5) . . . . ?
C26 C27 C28 O3 2.4(6) . . . . ?
C32 O4 C29 C30 -6.3(3) . . . . ?
Li1 O4 C29 C30 -167.9(2) . . . . ?
O4 C29 C30 C31 27.1(3) . . . . ?
C29 C30 C31 C32 -36.6(3) . . . . ?
C29 O4 C32 C31 -17.3(3) . . . . ?
Li1 O4 C32 C31 146.2(2) . . . . ?
C30 C31 C32 O4 33.6(3) . . . . ?
C33 O5 C36 C35 0.6(6) . . . . ?
C33A O5 C36 C35 -16.1(5) . . . . ?
Li1 O5 C36 C35 -170.0(3) . . . . ?
C34 C35 C36 O5 -7.7(6) . . . . ?
C34A C35 C36 O5 20.4(5) . . . . ?
C20 O1 C17 C18 24.0(6) . . . . ?
La1 O1 C17 C18 -158.5(3) . . . . ?
C19 C18 C17 O1 -39.1(6) . . . . ?
C17 O1 C20 C19 2.0(5) . . . . ?
La1 O1 C20 C19 -175.5(2) . . . . ?
C18 C19 C20 O1 -27.3(5) . . . . ?
C36 O5 C33 C34 6.1(9) . . . . ?
Li1 O5 C33 C34 177.7(5) . . . . ?
C28 C27 C26 C25 20.6(10) . . . . ?
C28 O3 C25 C26 38.9(9) . . . . ?
Li1 O3 C25 C26 -162.0(6) . . . . ?
C27 C26 C25 O3 -34.8(10) . . . . ?
C36 C35 C34 C33 11.4(9) . . . . ?
O5 C33 C34 C35 -11.1(10) . . . . ?
C17A O1 C20A C19 -30.0(9) . . . . ?
La1 O1 C20A C19 167.5(3) . . . . ?
C18 C19 C20A O1 34.1(8) . . . . ?
C36 O5 C33A C34A 4.7(8) . . . . ?
Li1 O5 C33A C34A 162.7(5) . . . . ?
C28 C27 C26A C25A -36.2(8) . . . . ?
C28 O3 C25A C26A -16.8(8) . . . . ?
Li1 O3 C25A C26A 161.2(5) . . . . ?
C27 C26A C25A O3 33.4(10) . . . . ?
O5 C33A C34A C35 8.4(8) . . . . ?
C36 C35 C34A C33A -17.9(7) . . . . ?
C19 C18 C17A O1 10.3(10) . . . . ?
C20A O1 C17A C18 12.7(10) . . . . ?
La1 O1 C17A C18 177.9(5) . . . . ?

_refine_diff_density_max         1.590
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.079



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
