# 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. 
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data_b190506e_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2128527'
loop_
_audit_author_name
_audit_author_address
Nadia
;Soochow university
China
;
_audit_update_record             
;
2021-12-14 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
_audit_creation_date             2021-10-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H78 Li N4 O2 Si4 Y'
_chemical_formula_sum            'C40 H78 Li N4 O2 Si4 Y'
_chemical_formula_weight         855.27
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.910(3)
_cell_length_b                   15.955(3)
_cell_length_c                   23.692(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.163(5)
_cell_angle_gamma                90
_cell_volume                     5140.1(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.79
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.260
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   25.681
_exptl_transmission_factor_min   2.420
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_unetI/netI     0.1060
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27207
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         2.420
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5939
_reflns_number_total             9570
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         9570
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1087
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0517P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1190
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00G(H00A,H00B), C00I(H00F,H00G), C00J(H00H,H00I), C00O(H00J,H00L)
2.b Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00M(H00M), C00N(H00N), C00T(H00U)
2.c Idealised Me refined as rotating group:
 C00H(H00C,H00D,H00E), C00R(H00O,H00P,H00Q), C00S(H00R,H00S,H00T), C00V(H00V,
 H00W,H00X), C00X(H00Y,H,HA), C00Z(H00Z,HB,HC), C010(H01A,H01B,H01C), C011(H01D,
 H01E,H01F), C012(H01G,H01H,H01I), C013(H01J,H01K,H01L), C014(H01M,H01N,H01O),
 C015(H01P,H01Q,H01R), C016(H01S,H01T,H01U), C017(H01V,H01W,H01X), C018(H01Y,HD,
 HE), C019(H01Z,HF,HG), C01A(H01,HH,HI), C01B(H1,HJ,HK), C01C(H2,HL,HM),
 C01D(H3,HN,HO), C01E(H4,HP,HQ), C01F(H5,HR,HS)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Y1 Y 0.22214(2) 0.51619(2) 0.33956(2) 0.02236(11) Uani 1 1 d . . . . .
Si3 Si 0.06131(8) 0.61729(7) 0.40672(4) 0.0319(3) Uani 1 1 d . . . . .
Si2 Si 0.29604(8) 0.41921(8) 0.46741(4) 0.0357(3) Uani 1 1 d . . . . .
Si4 Si 0.21932(8) 0.72593(7) 0.38086(4) 0.0355(3) Uani 1 1 d . . . . .
Si1 Si 0.17816(8) 0.31016(7) 0.37545(5) 0.0361(3) Uani 1 1 d . . . . .
O1 O 0.15596(16) 0.49427(14) 0.24976(9) 0.0246(6) Uani 1 1 d . . . . .
O2 O 0.35054(16) 0.53000(15) 0.30236(9) 0.0247(6) Uani 1 1 d . . . . .
N3 N 0.2316(2) 0.40435(19) 0.39757(11) 0.0272(7) Uani 1 1 d . . . . .
N4 N 0.1641(2) 0.62951(18) 0.37776(11) 0.0256(7) Uani 1 1 d . . . . .
N2 N 0.3181(2) 0.60735(18) 0.17462(11) 0.0247(7) Uani 1 1 d . . . . .
N1 N 0.2888(2) 0.41994(18) 0.16497(11) 0.0270(7) Uani 1 1 d . . . . .
C00C C 0.1032(3) 0.4431(2) 0.15278(14) 0.0251(8) Uani 1 1 d . . . . .
C00D C 0.0884(2) 0.4923(2) 0.19921(14) 0.0229(8) Uani 1 1 d . . . . .
C00E C 0.0029(3) 0.5411(2) 0.19326(14) 0.0258(9) Uani 1 1 d . . . . .
C00F C 0.4719(3) 0.5830(2) 0.25329(14) 0.0267(9) Uani 1 1 d . . . . .
C00G C 0.2964(3) 0.4735(2) 0.11516(14) 0.0318(9) Uani 1 1 d . . . . .
H00A H 0.230619 0.487856 0.094505 0.038 Uiso 1 1 calc R U . . .
H00B H 0.327490 0.441521 0.089091 0.038 Uiso 1 1 calc R U . . .
C00H C -0.0166(3) 0.5918(3) 0.24252(15) 0.0351(10) Uani 1 1 d . . . . .
H00C H -0.031235 0.555042 0.271685 0.053 Uiso 1 1 calc R U . . .
H00D H -0.071554 0.628251 0.229119 0.053 Uiso 1 1 calc R U . . .
H00E H 0.040443 0.624673 0.258484 0.053 Uiso 1 1 calc R U . . .
C00I C 0.1879(3) 0.3826(2) 0.15710(16) 0.0321(9) Uani 1 1 d . . . . .
H00F H 0.187269 0.345113 0.189262 0.038 Uiso 1 1 calc R U . . .
H00G H 0.176338 0.348727 0.122304 0.038 Uiso 1 1 calc R U . . .
C00J C 0.3549(3) 0.5548(2) 0.13149(15) 0.0312(9) Uani 1 1 d . . . . .
H00H H 0.423138 0.540521 0.147013 0.037 Uiso 1 1 calc R U . . .
H00I H 0.352586 0.587628 0.096777 0.037 Uiso 1 1 calc R U . . .
C00K C 0.0327(3) 0.4465(2) 0.10123(14) 0.0308(9) Uani 1 1 d . . . . .
H00K H 0.042557 0.413952 0.070370 0.037 Uiso 1 1 calc R U . . .
C00L C 0.4457(2) 0.5309(2) 0.29581(14) 0.0258(9) Uani 1 1 d . . . . .
C00M C 0.5693(3) 0.5815(2) 0.24724(16) 0.0352(10) Uani 1 1 d . . . . .
H00M H 0.587381 0.616026 0.219593 0.042 Uiso 1 1 calc R U . . .
C00N C -0.0644(3) 0.5416(2) 0.14058(15) 0.0316(9) Uani 1 1 d . . . . .
H00N H -0.120756 0.574179 0.136897 0.038 Uiso 1 1 calc R U . . .
C00O C 0.4030(3) 0.6436(2) 0.21664(14) 0.0299(9) Uani 1 1 d . . . . .
H00J H 0.377286 0.681007 0.242159 0.036 Uiso 1 1 calc R U . . .
H00L H 0.441030 0.677482 0.195241 0.036 Uiso 1 1 calc R U . . .
C00P C 0.5156(3) 0.4795(2) 0.32955(15) 0.0305(9) Uani 1 1 d . . . . .
C00Q C 0.2496(3) 0.6773(2) 0.14789(15) 0.0307(9) Uani 1 1 d . . . . .
C00R C 0.3466(3) 0.7156(3) 0.36742(17) 0.0458(11) Uani 1 1 d . . . . .
H00O H 0.386729 0.684766 0.398438 0.069 Uiso 1 1 calc R U . . .
H00P H 0.374226 0.770389 0.365239 0.069 Uiso 1 1 calc R U . . .
H00Q H 0.344137 0.686514 0.331692 0.069 Uiso 1 1 calc R U . . .
C00S C -0.0393(3) 0.6927(3) 0.37729(18) 0.0456(11) Uani 1 1 d . . . . .
H00R H -0.018272 0.748612 0.388901 0.068 Uiso 1 1 calc R U . . .
H00S H -0.096639 0.679067 0.391928 0.068 Uiso 1 1 calc R U . . .
H00T H -0.054597 0.689373 0.335908 0.068 Uiso 1 1 calc R U . . .
C00T C 0.6118(3) 0.4811(3) 0.32124(17) 0.0390(10) Uani 1 1 d . . . . .
H00U H 0.658532 0.446996 0.344214 0.047 Uiso 1 1 calc R U . . .
C00U C -0.0505(3) 0.4954(2) 0.09365(15) 0.0302(10) Uani 1 1 d . . . . .
C00V C 0.0096(3) 0.5094(2) 0.39214(16) 0.0395(10) Uani 1 1 d . . . . .
H00V H 0.000086 0.497503 0.351624 0.059 Uiso 1 1 calc R U . . .
H00W H -0.052343 0.505952 0.403795 0.059 Uiso 1 1 calc R U . . .
H00X H 0.054472 0.469344 0.413529 0.059 Uiso 1 1 calc R U . . .
C00W C 0.6405(3) 0.5312(3) 0.28020(18) 0.0397(11) Uani 1 1 d . . . . .
C00X C 0.1514(3) 0.8037(3) 0.32768(18) 0.0536(12) Uani 1 1 d . . . . .
H00Y H 0.129986 0.777026 0.290850 0.080 Uiso 1 1 calc R U . . .
H H 0.194223 0.849613 0.323885 0.080 Uiso 1 1 calc R U . . .
HA H 0.095333 0.824261 0.341070 0.080 Uiso 1 1 calc R U . . .
C00Y C 0.3638(3) 0.3496(2) 0.17611(17) 0.0365(10) Uani 1 1 d . . . . .
C00Z C 0.1704(3) 0.6443(3) 0.09867(15) 0.0381(10) Uani 1 1 d . . . . .
H00Z H 0.200193 0.624332 0.068170 0.057 Uiso 1 1 calc R U . . .
HB H 0.125002 0.688507 0.084327 0.057 Uiso 1 1 calc R U . . .
HC H 0.135843 0.599118 0.112421 0.057 Uiso 1 1 calc R U . . .
C010 C 0.3547(3) 0.5256(3) 0.47211(18) 0.0502(12) Uani 1 1 d . . . . .
H01A H 0.387704 0.532718 0.440692 0.075 Uiso 1 1 calc R U . . .
H01B H 0.401416 0.530710 0.508075 0.075 Uiso 1 1 calc R U . . .
H01C H 0.304962 0.567930 0.469964 0.075 Uiso 1 1 calc R U . . .
C011 C 0.1990(3) 0.7121(3) 0.19410(16) 0.0413(11) Uani 1 1 d . . . . .
H01D H 0.171024 0.666882 0.211952 0.062 Uiso 1 1 calc R U . . .
H01E H 0.147934 0.750209 0.176635 0.062 Uiso 1 1 calc R U . . .
H01F H 0.246317 0.741253 0.222769 0.062 Uiso 1 1 calc R U . . .
C012 C 0.3939(3) 0.3392(3) 0.49195(19) 0.0551(13) Uani 1 1 d . . . . .
H01G H 0.364022 0.285862 0.495916 0.083 Uiso 1 1 calc R U . . .
H01H H 0.433436 0.355739 0.528516 0.083 Uiso 1 1 calc R U . . .
H01I H 0.434693 0.334728 0.464036 0.083 Uiso 1 1 calc R U . . .
C013 C 0.2705(3) 0.2315(3) 0.3622(2) 0.0566(13) Uani 1 1 d . . . . .
H01J H 0.308873 0.255141 0.336885 0.085 Uiso 1 1 calc R U . . .
H01K H 0.237034 0.182382 0.344652 0.085 Uiso 1 1 calc R U . . .
H01L H 0.312963 0.216554 0.398199 0.085 Uiso 1 1 calc R U . . .
C014 C 0.0848(3) 0.6298(3) 0.48732(16) 0.0490(12) Uani 1 1 d . . . . .
H01M H 0.148914 0.608339 0.504212 0.074 Uiso 1 1 calc R U . . .
H01N H 0.036005 0.599344 0.502164 0.074 Uiso 1 1 calc R U . . .
H01O H 0.081595 0.688091 0.496776 0.074 Uiso 1 1 calc R U . . .
C015 C 0.4884(3) 0.4209(3) 0.37292(16) 0.0442(11) Uani 1 1 d . . . . .
H01P H 0.482998 0.451647 0.406956 0.066 Uiso 1 1 calc R U . . .
H01Q H 0.538149 0.378623 0.382827 0.066 Uiso 1 1 calc R U . . .
H01R H 0.426446 0.394844 0.356814 0.066 Uiso 1 1 calc R U . . .
C016 C 0.3615(3) 0.3110(3) 0.23507(17) 0.0468(11) Uani 1 1 d . . . . .
H01S H 0.419068 0.277122 0.247655 0.070 Uiso 1 1 calc R U . . .
H01T H 0.303811 0.276912 0.231867 0.070 Uiso 1 1 calc R U . . .
H01U H 0.360318 0.354958 0.262605 0.070 Uiso 1 1 calc R U . . .
C017 C 0.4663(3) 0.3843(3) 0.17943(18) 0.0467(12) Uani 1 1 d . . . . .
H01V H 0.478649 0.428511 0.207521 0.070 Uiso 1 1 calc R U . . .
H01W H 0.471349 0.405957 0.142351 0.070 Uiso 1 1 calc R U . . .
H01X H 0.513805 0.340480 0.190502 0.070 Uiso 1 1 calc R U . . .
C018 C -0.1235(3) 0.4989(3) 0.03669(16) 0.0487(12) Uani 1 1 d . . . . .
H01Y H -0.096538 0.471016 0.007630 0.073 Uiso 1 1 calc R U . . .
HD H -0.137069 0.556341 0.025754 0.073 Uiso 1 1 calc R U . . .
HE H -0.183326 0.471603 0.040449 0.073 Uiso 1 1 calc R U . . .
C019 C 0.3043(3) 0.7487(3) 0.12418(17) 0.0460(11) Uani 1 1 d . . . . .
H01Z H 0.345921 0.777486 0.155703 0.069 Uiso 1 1 calc R U . . .
HF H 0.257438 0.787283 0.102855 0.069 Uiso 1 1 calc R U . . .
HG H 0.343779 0.725755 0.099196 0.069 Uiso 1 1 calc R U . . .
C01A C 0.2198(3) 0.4175(3) 0.52383(17) 0.0564(13) Uani 1 1 d . . . . .
H01 H 0.164604 0.454513 0.512612 0.085 Uiso 1 1 calc R U . . .
HH H 0.259003 0.435651 0.560088 0.085 Uiso 1 1 calc R U . . .
HI H 0.196615 0.361583 0.527711 0.085 Uiso 1 1 calc R U . . .
C01B C 0.0853(3) 0.3224(3) 0.30649(18) 0.0583(13) Uani 1 1 d . . . . .
H1 H 0.038468 0.364592 0.311165 0.087 Uiso 1 1 calc R U . . .
HJ H 0.051924 0.270043 0.296572 0.087 Uiso 1 1 calc R U . . .
HK H 0.117824 0.338698 0.276263 0.087 Uiso 1 1 calc R U . . .
C01C C 0.1125(3) 0.2605(3) 0.42797(19) 0.0585(13) Uani 1 1 d . . . . .
H2 H 0.159114 0.246193 0.462616 0.088 Uiso 1 1 calc R U . . .
HL H 0.079660 0.210648 0.411244 0.088 Uiso 1 1 calc R U . . .
HM H 0.065008 0.299054 0.437055 0.088 Uiso 1 1 calc R U . . .
C01D C 0.2359(4) 0.7771(3) 0.45335(17) 0.0592(14) Uani 1 1 d . . . . .
H3 H 0.172688 0.790672 0.461107 0.089 Uiso 1 1 calc R U . . .
HN H 0.273787 0.827448 0.453665 0.089 Uiso 1 1 calc R U . . .
HO H 0.269693 0.739430 0.482471 0.089 Uiso 1 1 calc R U . . .
C01E C 0.3445(3) 0.2802(3) 0.13023(19) 0.0552(13) Uani 1 1 d . . . . .
H4 H 0.398265 0.241256 0.137092 0.083 Uiso 1 1 calc R U . . .
HP H 0.338397 0.304655 0.092608 0.083 Uiso 1 1 calc R U . . .
HQ H 0.284739 0.251456 0.132300 0.083 Uiso 1 1 calc R U . . .
C01F C 0.7457(3) 0.5317(3) 0.2726(2) 0.0682(16) Uani 1 1 d . . . . .
H5 H 0.746500 0.537143 0.232312 0.102 Uiso 1 1 calc R U . . .
HR H 0.777203 0.480196 0.287072 0.102 Uiso 1 1 calc R U . . .
HS H 0.780221 0.578009 0.293461 0.102 Uiso 1 1 calc R U . . .
Li1 Li 0.2771(4) 0.5122(4) 0.2240(2) 0.0277(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O1 2.161(2) . ?
Y1 O2 2.163(2) . ?
Y1 N3 2.239(3) . ?
Y1 N4 2.247(3) . ?
Si3 N4 1.723(3) . ?
Si3 C00S 1.866(4) . ?
Si3 C00V 1.870(4) . ?
Si3 C014 1.879(4) . ?
Si2 N3 1.724(3) . ?
Si2 C010 1.877(4) . ?
Si2 C012 1.868(4) . ?
Si2 C01A 1.874(4) . ?
Si4 N4 1.714(3) . ?
Si4 C00R 1.871(4) . ?
Si4 C00X 1.875(4) . ?
Si4 C01D 1.872(4) . ?
Si1 N3 1.709(3) . ?
Si1 C013 1.869(4) . ?
Si1 C01B 1.867(4) . ?
Si1 C01C 1.868(4) . ?
O1 C00D 1.358(4) . ?
O1 Li1 1.931(6) . ?
O2 C00L 1.365(4) . ?
O2 Li1 1.942(6) . ?
N2 C00J 1.494(4) . ?
N2 C00O 1.492(4) . ?
N2 C00Q 1.515(5) . ?
N2 Li1 2.068(7) . ?
N1 C00G 1.479(4) . ?
N1 C00I 1.500(4) . ?
N1 C00Y 1.517(5) . ?
N1 Li1 2.060(6) . ?
C00C C00D 1.402(5) . ?
C00C C00I 1.510(5) . ?
C00C C00K 1.397(5) . ?
C00D C00E 1.403(5) . ?
C00E C00H 1.491(5) . ?
C00E C00N 1.393(5) . ?
C00F C00L 1.412(5) . ?
C00F C00M 1.394(5) . ?
C00F C00O 1.502(5) . ?
C00G H00A 0.9700 . ?
C00G H00B 0.9700 . ?
C00G C00J 1.537(5) . ?
C00H H00C 0.9600 . ?
C00H H00D 0.9600 . ?
C00H H00E 0.9600 . ?
C00I H00F 0.9700 . ?
C00I H00G 0.9700 . ?
C00J H00H 0.9700 . ?
C00J H00I 0.9700 . ?
C00K H00K 0.9300 . ?
C00K C00U 1.377(5) . ?
C00L C00P 1.388(5) . ?
C00M H00M 0.9300 . ?
C00M C00W 1.381(5) . ?
C00N H00N 0.9300 . ?
C00N C00U 1.380(5) . ?
C00O H00J 0.9700 . ?
C00O H00L 0.9700 . ?
C00P C00T 1.394(5) . ?
C00P C015 1.496(5) . ?
C00Q C00Z 1.520(5) . ?
C00Q C011 1.526(5) . ?
C00Q C019 1.541(5) . ?
C00R H00O 0.9600 . ?
C00R H00P 0.9600 . ?
C00R H00Q 0.9600 . ?
C00S H00R 0.9600 . ?
C00S H00S 0.9600 . ?
C00S H00T 0.9600 . ?
C00T H00U 0.9300 . ?
C00T C00W 1.382(6) . ?
C00U C018 1.509(5) . ?
C00V H00V 0.9600 . ?
C00V H00W 0.9600 . ?
C00V H00X 0.9600 . ?
C00W C01F 1.512(5) . ?
C00X H00Y 0.9600 . ?
C00X H 0.9600 . ?
C00X HA 0.9600 . ?
C00Y C016 1.533(5) . ?
C00Y C017 1.516(5) . ?
C00Y C01E 1.534(5) . ?
C00Z H00Z 0.9600 . ?
C00Z HB 0.9600 . ?
C00Z HC 0.9600 . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C011 H01D 0.9600 . ?
C011 H01E 0.9600 . ?
C011 H01F 0.9600 . ?
C012 H01G 0.9600 . ?
C012 H01H 0.9600 . ?
C012 H01I 0.9600 . ?
C013 H01J 0.9600 . ?
C013 H01K 0.9600 . ?
C013 H01L 0.9600 . ?
C014 H01M 0.9600 . ?
C014 H01N 0.9600 . ?
C014 H01O 0.9600 . ?
C015 H01P 0.9600 . ?
C015 H01Q 0.9600 . ?
C015 H01R 0.9600 . ?
C016 H01S 0.9600 . ?
C016 H01T 0.9600 . ?
C016 H01U 0.9600 . ?
C017 H01V 0.9600 . ?
C017 H01W 0.9600 . ?
C017 H01X 0.9600 . ?
C018 H01Y 0.9600 . ?
C018 HD 0.9600 . ?
C018 HE 0.9600 . ?
C019 H01Z 0.9600 . ?
C019 HF 0.9600 . ?
C019 HG 0.9600 . ?
C01A H01 0.9600 . ?
C01A HH 0.9600 . ?
C01A HI 0.9600 . ?
C01B H1 0.9600 . ?
C01B HJ 0.9600 . ?
C01B HK 0.9600 . ?
C01C H2 0.9600 . ?
C01C HL 0.9600 . ?
C01C HM 0.9600 . ?
C01D H3 0.9600 . ?
C01D HN 0.9600 . ?
C01D HO 0.9600 . ?
C01E H4 0.9600 . ?
C01E HP 0.9600 . ?
C01E HQ 0.9600 . ?
C01F H5 0.9600 . ?
C01F HR 0.9600 . ?
C01F HS 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Y1 O2 80.35(8) . . ?
O1 Y1 N3 115.66(10) . . ?
O1 Y1 N4 114.33(9) . . ?
O2 Y1 N3 112.60(10) . . ?
O2 Y1 N4 118.67(10) . . ?
N3 Y1 N4 111.95(10) . . ?
N4 Si3 C00S 113.46(17) . . ?
N4 Si3 C00V 110.49(16) . . ?
N4 Si3 C014 114.29(17) . . ?
C00S Si3 C00V 107.22(18) . . ?
C00S Si3 C014 105.5(2) . . ?
C00V Si3 C014 105.27(19) . . ?
N3 Si2 C010 108.23(17) . . ?
N3 Si2 C012 113.71(18) . . ?
N3 Si2 C01A 115.14(17) . . ?
C012 Si2 C010 108.7(2) . . ?
C012 Si2 C01A 104.7(2) . . ?
C01A Si2 C010 106.0(2) . . ?
N4 Si4 C00R 110.21(17) . . ?
N4 Si4 C00X 114.04(18) . . ?
N4 Si4 C01D 113.47(17) . . ?
C00R Si4 C00X 107.72(19) . . ?
C00R Si4 C01D 104.9(2) . . ?
C01D Si4 C00X 106.0(2) . . ?
N3 Si1 C013 111.84(18) . . ?
N3 Si1 C01B 110.66(17) . . ?
N3 Si1 C01C 114.27(17) . . ?
C01B Si1 C013 107.2(2) . . ?
C01B Si1 C01C 106.4(2) . . ?
C01C Si1 C013 106.1(2) . . ?
C00D O1 Y1 160.7(2) . . ?
C00D O1 Li1 102.3(2) . . ?
Li1 O1 Y1 93.91(18) . . ?
C00L O2 Y1 162.0(2) . . ?
C00L O2 Li1 102.7(3) . . ?
Li1 O2 Y1 93.54(19) . . ?
Si2 N3 Y1 115.53(15) . . ?
Si1 N3 Y1 123.15(14) . . ?
Si1 N3 Si2 121.32(17) . . ?
Si3 N4 Y1 117.92(15) . . ?
Si4 N4 Y1 122.95(15) . . ?
Si4 N4 Si3 119.11(17) . . ?
C00J N2 C00Q 113.8(3) . . ?
C00J N2 Li1 98.6(3) . . ?
C00O N2 C00J 109.7(3) . . ?
C00O N2 C00Q 109.4(3) . . ?
C00O N2 Li1 100.4(2) . . ?
C00Q N2 Li1 123.6(3) . . ?
C00G N1 C00I 110.7(3) . . ?
C00G N1 C00Y 113.8(3) . . ?
C00G N1 Li1 99.1(3) . . ?
C00I N1 C00Y 108.6(3) . . ?
C00I N1 Li1 99.4(3) . . ?
C00Y N1 Li1 124.1(3) . . ?
C00D C00C C00I 123.1(3) . . ?
C00K C00C C00D 118.2(3) . . ?
C00K C00C C00I 118.6(3) . . ?
O1 C00D C00C 121.1(3) . . ?
O1 C00D C00E 119.4(3) . . ?
C00C C00D C00E 119.6(3) . . ?
C00D C00E C00H 120.8(3) . . ?
C00N C00E C00D 119.2(3) . . ?
C00N C00E C00H 120.0(3) . . ?
C00L C00F C00O 124.3(3) . . ?
C00M C00F C00L 117.7(3) . . ?
C00M C00F C00O 117.9(3) . . ?
N1 C00G H00A 108.7 . . ?
N1 C00G H00B 108.7 . . ?
N1 C00G C00J 114.2(3) . . ?
H00A C00G H00B 107.6 . . ?
C00J C00G H00A 108.7 . . ?
C00J C00G H00B 108.7 . . ?
C00E C00H H00C 109.5 . . ?
C00E C00H H00D 109.5 . . ?
C00E C00H H00E 109.5 . . ?
H00C C00H H00D 109.5 . . ?
H00C C00H H00E 109.5 . . ?
H00D C00H H00E 109.5 . . ?
N1 C00I C00C 116.8(3) . . ?
N1 C00I H00F 108.1 . . ?
N1 C00I H00G 108.1 . . ?
C00C C00I H00F 108.1 . . ?
C00C C00I H00G 108.1 . . ?
H00F C00I H00G 107.3 . . ?
N2 C00J C00G 114.0(3) . . ?
N2 C00J H00H 108.8 . . ?
N2 C00J H00I 108.8 . . ?
C00G C00J H00H 108.8 . . ?
C00G C00J H00I 108.8 . . ?
H00H C00J H00I 107.7 . . ?
C00C C00K H00K 118.2 . . ?
C00U C00K C00C 123.5(3) . . ?
C00U C00K H00K 118.2 . . ?
O2 C00L C00F 119.3(3) . . ?
O2 C00L C00P 120.4(3) . . ?
C00P C00L C00F 120.3(3) . . ?
C00F C00M H00M 118.3 . . ?
C00W C00M C00F 123.3(4) . . ?
C00W C00M H00M 118.3 . . ?
C00E C00N H00N 118.7 . . ?
C00U C00N C00E 122.5(4) . . ?
C00U C00N H00N 118.7 . . ?
N2 C00O C00F 117.1(3) . . ?
N2 C00O H00J 108.0 . . ?
N2 C00O H00L 108.0 . . ?
C00F C00O H00J 108.0 . . ?
C00F C00O H00L 108.0 . . ?
H00J C00O H00L 107.3 . . ?
C00L C00P C00T 119.0(4) . . ?
C00L C00P C015 121.1(3) . . ?
C00T C00P C015 119.8(3) . . ?
N2 C00Q C00Z 110.8(3) . . ?
N2 C00Q C011 108.2(3) . . ?
N2 C00Q C019 112.4(3) . . ?
C00Z C00Q C011 107.9(3) . . ?
C00Z C00Q C019 108.1(3) . . ?
C011 C00Q C019 109.3(3) . . ?
Si4 C00R H00O 109.5 . . ?
Si4 C00R H00P 109.5 . . ?
Si4 C00R H00Q 109.5 . . ?
H00O C00R H00P 109.5 . . ?
H00O C00R H00Q 109.5 . . ?
H00P C00R H00Q 109.5 . . ?
Si3 C00S H00R 109.5 . . ?
Si3 C00S H00S 109.5 . . ?
Si3 C00S H00T 109.5 . . ?
H00R C00S H00S 109.5 . . ?
H00R C00S H00T 109.5 . . ?
H00S C00S H00T 109.5 . . ?
C00P C00T H00U 118.7 . . ?
C00W C00T C00P 122.6(4) . . ?
C00W C00T H00U 118.7 . . ?
C00K C00U C00N 117.0(3) . . ?
C00K C00U C018 121.8(4) . . ?
C00N C00U C018 121.3(4) . . ?
Si3 C00V H00V 109.5 . . ?
Si3 C00V H00W 109.5 . . ?
Si3 C00V H00X 109.5 . . ?
H00V C00V H00W 109.5 . . ?
H00V C00V H00X 109.5 . . ?
H00W C00V H00X 109.5 . . ?
C00M C00W C00T 117.1(4) . . ?
C00M C00W C01F 121.8(4) . . ?
C00T C00W C01F 121.2(4) . . ?
Si4 C00X H00Y 109.5 . . ?
Si4 C00X H 109.5 . . ?
Si4 C00X HA 109.5 . . ?
H00Y C00X H 109.5 . . ?
H00Y C00X HA 109.5 . . ?
H C00X HA 109.5 . . ?
N1 C00Y C016 108.0(3) . . ?
N1 C00Y C01E 113.5(3) . . ?
C016 C00Y C01E 108.8(4) . . ?
C017 C00Y N1 110.1(3) . . ?
C017 C00Y C016 107.4(3) . . ?
C017 C00Y C01E 108.8(3) . . ?
C00Q C00Z H00Z 109.5 . . ?
C00Q C00Z HB 109.5 . . ?
C00Q C00Z HC 109.5 . . ?
H00Z C00Z HB 109.5 . . ?
H00Z C00Z HC 109.5 . . ?
HB C00Z HC 109.5 . . ?
Si2 C010 H01A 109.5 . . ?
Si2 C010 H01B 109.5 . . ?
Si2 C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00Q C011 H01D 109.5 . . ?
C00Q C011 H01E 109.5 . . ?
C00Q C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
Si2 C012 H01G 109.5 . . ?
Si2 C012 H01H 109.5 . . ?
Si2 C012 H01I 109.5 . . ?
H01G C012 H01H 109.5 . . ?
H01G C012 H01I 109.5 . . ?
H01H C012 H01I 109.5 . . ?
Si1 C013 H01J 109.5 . . ?
Si1 C013 H01K 109.5 . . ?
Si1 C013 H01L 109.5 . . ?
H01J C013 H01K 109.5 . . ?
H01J C013 H01L 109.5 . . ?
H01K C013 H01L 109.5 . . ?
Si3 C014 H01M 109.5 . . ?
Si3 C014 H01N 109.5 . . ?
Si3 C014 H01O 109.5 . . ?
H01M C014 H01N 109.5 . . ?
H01M C014 H01O 109.5 . . ?
H01N C014 H01O 109.5 . . ?
C00P C015 H01P 109.5 . . ?
C00P C015 H01Q 109.5 . . ?
C00P C015 H01R 109.5 . . ?
H01P C015 H01Q 109.5 . . ?
H01P C015 H01R 109.5 . . ?
H01Q C015 H01R 109.5 . . ?
C00Y C016 H01S 109.5 . . ?
C00Y C016 H01T 109.5 . . ?
C00Y C016 H01U 109.5 . . ?
H01S C016 H01T 109.5 . . ?
H01S C016 H01U 109.5 . . ?
H01T C016 H01U 109.5 . . ?
C00Y C017 H01V 109.5 . . ?
C00Y C017 H01W 109.5 . . ?
C00Y C017 H01X 109.5 . . ?
H01V C017 H01W 109.5 . . ?
H01V C017 H01X 109.5 . . ?
H01W C017 H01X 109.5 . . ?
C00U C018 H01Y 109.5 . . ?
C00U C018 HD 109.5 . . ?
C00U C018 HE 109.5 . . ?
H01Y C018 HD 109.5 . . ?
H01Y C018 HE 109.5 . . ?
HD C018 HE 109.5 . . ?
C00Q C019 H01Z 109.5 . . ?
C00Q C019 HF 109.5 . . ?
C00Q C019 HG 109.5 . . ?
H01Z C019 HF 109.5 . . ?
H01Z C019 HG 109.5 . . ?
HF C019 HG 109.5 . . ?
Si2 C01A H01 109.5 . . ?
Si2 C01A HH 109.5 . . ?
Si2 C01A HI 109.5 . . ?
H01 C01A HH 109.5 . . ?
H01 C01A HI 109.5 . . ?
HH C01A HI 109.5 . . ?
Si1 C01B H1 109.5 . . ?
Si1 C01B HJ 109.5 . . ?
Si1 C01B HK 109.5 . . ?
H1 C01B HJ 109.5 . . ?
H1 C01B HK 109.5 . . ?
HJ C01B HK 109.5 . . ?
Si1 C01C H2 109.5 . . ?
Si1 C01C HL 109.5 . . ?
Si1 C01C HM 109.5 . . ?
H2 C01C HL 109.5 . . ?
H2 C01C HM 109.5 . . ?
HL C01C HM 109.5 . . ?
Si4 C01D H3 109.5 . . ?
Si4 C01D HN 109.5 . . ?
Si4 C01D HO 109.5 . . ?
H3 C01D HN 109.5 . . ?
H3 C01D HO 109.5 . . ?
HN C01D HO 109.5 . . ?
C00Y C01E H4 109.5 . . ?
C00Y C01E HP 109.5 . . ?
C00Y C01E HQ 109.5 . . ?
H4 C01E HP 109.5 . . ?
H4 C01E HQ 109.5 . . ?
HP C01E HQ 109.5 . . ?
C00W C01F H5 109.5 . . ?
C00W C01F HR 109.5 . . ?
C00W C01F HS 109.5 . . ?
H5 C01F HR 109.5 . . ?
H5 C01F HS 109.5 . . ?
HR C01F HS 109.5 . . ?
O1 Li1 O2 92.2(3) . . ?
O1 Li1 N2 130.5(3) . . ?
O1 Li1 N1 107.9(3) . . ?
O2 Li1 N2 106.3(3) . . ?
O2 Li1 N1 130.7(3) . . ?
N1 Li1 N2 94.0(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
Y1 O1 C00D C00C -165.3(5) . . . . ?
Y1 O1 C00D C00E 15.4(8) . . . . ?
Y1 O2 C00L C00F -155.3(6) . . . . ?
Y1 O2 C00L C00P 26.3(9) . . . . ?
O1 C00D C00E C00H -2.8(5) . . . . ?
O1 C00D C00E C00N 177.4(3) . . . . ?
O2 C00L C00P C00T 179.1(3) . . . . ?
O2 C00L C00P C015 1.2(5) . . . . ?
N1 C00G C00J N2 -54.8(4) . . . . ?
C00C C00D C00E C00H 177.8(3) . . . . ?
C00C C00D C00E C00N -1.9(5) . . . . ?
C00C C00K C00U C00N -1.5(6) . . . . ?
C00C C00K C00U C018 178.4(4) . . . . ?
C00D C00C C00I N1 -68.1(5) . . . . ?
C00D C00C C00K C00U -0.2(6) . . . . ?
C00D C00E C00N C00U 0.2(5) . . . . ?
C00E C00N C00U C00K 1.4(5) . . . . ?
C00E C00N C00U C018 -178.5(3) . . . . ?
C00F C00L C00P C00T 0.8(5) . . . . ?
C00F C00L C00P C015 -177.1(3) . . . . ?
C00F C00M C00W C00T -0.5(6) . . . . ?
C00F C00M C00W C01F -179.7(4) . . . . ?
C00G N1 C00I C00C -61.7(4) . . . . ?
C00G N1 C00Y C016 168.7(3) . . . . ?
C00G N1 C00Y C017 51.6(4) . . . . ?
C00G N1 C00Y C01E -70.6(4) . . . . ?
C00H C00E C00N C00U -179.5(3) . . . . ?
C00I N1 C00G C00J 140.0(3) . . . . ?
C00I N1 C00Y C016 -67.6(4) . . . . ?
C00I N1 C00Y C017 175.4(3) . . . . ?
C00I N1 C00Y C01E 53.1(4) . . . . ?
C00I C00C C00D O1 6.6(5) . . . . ?
C00I C00C C00D C00E -174.0(3) . . . . ?
C00I C00C C00K C00U 175.9(3) . . . . ?
C00J N2 C00O C00F -62.5(4) . . . . ?
C00J N2 C00Q C00Z 48.7(4) . . . . ?
C00J N2 C00Q C011 166.8(3) . . . . ?
C00J N2 C00Q C019 -72.5(4) . . . . ?
C00K C00C C00D O1 -177.5(3) . . . . ?
C00K C00C C00D C00E 1.9(5) . . . . ?
C00K C00C C00I N1 116.0(4) . . . . ?
C00L C00F C00M C00W 0.6(6) . . . . ?
C00L C00F C00O N2 -66.3(5) . . . . ?
C00L C00P C00T C00W -0.7(6) . . . . ?
C00M C00F C00L O2 -179.1(3) . . . . ?
C00M C00F C00L C00P -0.7(5) . . . . ?
C00M C00F C00O N2 117.5(4) . . . . ?
C00O N2 C00J C00G 140.2(3) . . . . ?
C00O N2 C00Q C00Z 171.7(3) . . . . ?
C00O N2 C00Q C011 -70.2(4) . . . . ?
C00O N2 C00Q C019 50.6(4) . . . . ?
C00O C00F C00L O2 4.6(5) . . . . ?
C00O C00F C00L C00P -177.0(3) . . . . ?
C00O C00F C00M C00W 177.1(3) . . . . ?
C00P C00T C00W C00M 0.5(6) . . . . ?
C00P C00T C00W C01F 179.7(4) . . . . ?
C00Q N2 C00J C00G -96.8(4) . . . . ?
C00Q N2 C00O C00F 172.1(3) . . . . ?
C00R Si4 N4 Y1 -15.1(2) . . . . ?
C00R Si4 N4 Si3 163.12(18) . . . . ?
C00S Si3 N4 Y1 -126.94(18) . . . . ?
C00S Si3 N4 Si4 54.7(2) . . . . ?
C00V Si3 N4 Y1 -6.5(2) . . . . ?
C00V Si3 N4 Si4 175.16(18) . . . . ?
C00X Si4 N4 Y1 106.1(2) . . . . ?
C00X Si4 N4 Si3 -75.6(2) . . . . ?
C00Y N1 C00G C00J -97.4(4) . . . . ?
C00Y N1 C00I C00C 172.7(3) . . . . ?
C010 Si2 N3 Y1 -7.0(2) . . . . ?
C010 Si2 N3 Si1 173.7(2) . . . . ?
C012 Si2 N3 Y1 -127.89(19) . . . . ?
C012 Si2 N3 Si1 52.8(3) . . . . ?
C013 Si1 N3 Y1 103.6(2) . . . . ?
C013 Si1 N3 Si2 -77.2(2) . . . . ?
C014 Si3 N4 Y1 112.01(19) . . . . ?
C014 Si3 N4 Si4 -66.3(2) . . . . ?
C015 C00P C00T C00W 177.3(4) . . . . ?
C01A Si2 N3 Y1 111.3(2) . . . . ?
C01A Si2 N3 Si1 -68.0(3) . . . . ?
C01B Si1 N3 Y1 -15.9(3) . . . . ?
C01B Si1 N3 Si2 163.4(2) . . . . ?
C01C Si1 N3 Y1 -135.9(2) . . . . ?
C01C Si1 N3 Si2 43.3(3) . . . . ?
C01D Si4 N4 Y1 -132.4(2) . . . . ?
C01D Si4 N4 Si3 45.9(3) . . . . ?
Li1 O1 C00D C00C 48.3(4) . . . . ?
Li1 O1 C00D C00E -131.1(3) . . . . ?
Li1 O2 C00L C00F 50.5(4) . . . . ?
Li1 O2 C00L C00P -127.8(4) . . . . ?
Li1 N2 C00J C00G 35.8(4) . . . . ?
Li1 N2 C00O C00F 40.7(4) . . . . ?
Li1 N2 C00Q C00Z -70.6(4) . . . . ?
Li1 N2 C00Q C011 47.5(4) . . . . ?
Li1 N2 C00Q C019 168.3(3) . . . . ?
Li1 N1 C00G C00J 36.4(4) . . . . ?
Li1 N1 C00I C00C 41.8(4) . . . . ?
Li1 N1 C00Y C016 48.2(4) . . . . ?
Li1 N1 C00Y C017 -68.8(4) . . . . ?
Li1 N1 C00Y C01E 168.9(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.160 0.611 0.633 7.3 0.0 ?
2 0.160 0.889 0.133 7.3 0.0 ?
3 0.500 0.000 0.500 298.0 50.4 '1 Hex'
4 0.500 0.500 1.000 298.0 50.4 '1 Hex'
5 0.840 0.111 0.867 7.3 0.0 ?
6 0.840 0.389 0.367 7.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_b190507d_0m_a_sx
_database_code_depnum_ccdc_archive 'CCDC 2128626'
loop_
_audit_author_name
_audit_author_address
Nadia
;Soochow university
China
;
_audit_update_record             
;
2021-12-14 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
_audit_creation_date             2021-10-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H78 Li N4 Nd O2 Si4, C4 H5'
_chemical_formula_sum            'C44 H83 Li N4 Nd O2 Si4'
_chemical_formula_weight         963.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.9562(7)
_cell_length_b                   15.9734(8)
_cell_length_c                   23.9218(12)
_cell_angle_alpha                90
_cell_angle_beta                 102.626(2)
_cell_angle_gamma                90
_cell_volume                     5203.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9817
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.729
_shelx_estimated_absorpt_T_min   0.603
_exptl_absorpt_coefficient_mu    1.126
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0987 before and 0.0537 after correction.
The Ratio of minimum to maximum transmission is 0.8564.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2040
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            70042
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.530
_diffrn_reflns_theta_min         2.401
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8914
_reflns_number_total             11980
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.926
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         11980
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0346
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0320P)²+3.4606P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0770
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C00T-Li1
 3 with sigma of 0.02
 C00T-Li1 = Li1-C00M
 3.3 with sigma of 0.02
 C00L-Li1
 3.3 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C00L(H00A,H00B), C00M(H00C,H00D), C00P(H00J,H00K), C00T(H00P,H00Q)
3.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00I(H00I), C00N(H00N), C00S(H00S), C01H(H5), C01J(H6)
3.c Idealised Me refined as rotating group:
 C00O(H00E,H00F,H00H), C00Q(H00L,H00M,H00O), C00U(H00R,H00T,H00U), C00V(H00V,
 H00W,H00X), C00W(H00Y,H,HA), C00X(H00Z,HB,HC), C00Z(H00,HD,HE), C010(H01A,H01B,
 H01C), C011(H01D,H01E,H01F), C012(H01G,H01H,H01I), C013(H01J,H01K,H01L),
 C015(H01M,H01N,H01O), C016(H01P,H01Q,H01R), C017(H01S,H01T,H01U), C018(H01V,
 H01W,H01X), C019(H01Y,HF,HG), C01A(H01Z,HH,HI), C01B(H01,HJ,HK), C01C(H1,HL,
 HM), C01D(H2,HN,HO), C01E(H3,HP,HQ), C01F(H4,HR,HS), C01K(H7,HT,HU)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Nd1 Nd 0.22168(2) 0.51642(2) 0.34080(2) 0.02062(5) Uani 1 1 d . . . . .
Si2 Si 0.05765(6) 0.61926(5) 0.40724(3) 0.02950(18) Uani 1 1 d . . . . .
Si3 Si 0.29871(6) 0.41747(5) 0.46994(4) 0.03291(19) Uani 1 1 d . . . . .
Si1 Si 0.21610(6) 0.72876(5) 0.38113(3) 0.03178(19) Uani 1 1 d . . . . .
Si4 Si 0.18130(6) 0.30749(5) 0.37744(4) 0.03345(19) Uani 1 1 d . . . . .
O1 O 0.35394(12) 0.52997(10) 0.30053(7) 0.0232(4) Uani 1 1 d . . . . .
O2 O 0.15715(13) 0.49355(11) 0.24631(7) 0.0235(4) Uani 1 1 d . . . . .
N1 N 0.32081(16) 0.60711(13) 0.17427(9) 0.0223(5) Uani 1 1 d . . . . .
N3 N 0.15949(16) 0.63340(13) 0.37893(9) 0.0241(5) Uani 1 1 d . . . . .
N4 N 0.23457(16) 0.40120(13) 0.40128(9) 0.0255(5) Uani 1 1 d . . . . .
N2 N 0.28837(15) 0.42011(13) 0.16335(9) 0.0237(5) Uani 1 1 d . . . . .
C00C C 0.44809(18) 0.53133(15) 0.29397(11) 0.0217(6) Uani 1 1 d . . . . .
C1 C 0.00304(19) 0.53997(16) 0.19090(11) 0.0252(6) Uani 1 1 d . . . . .
C00E C 0.08867(19) 0.49191(16) 0.19638(11) 0.0219(6) Uani 1 1 d . . . . .
C00F C -0.0516(2) 0.49561(17) 0.09188(12) 0.0303(7) Uani 1 1 d . . . . .
C00G C -0.0646(2) 0.54080(17) 0.13907(12) 0.0291(6) Uani 1 1 d . . . . .
H00G H -0.121080 0.573001 0.135813 0.035 Uiso 1 1 calc R U . . .
C00H C 0.10266(19) 0.44357(16) 0.14973(11) 0.0231(6) Uani 1 1 d . . . . .
C00I C 0.0320(2) 0.44669(17) 0.09852(12) 0.0295(6) Uani 1 1 d . . . . .
H00I H 0.041427 0.414673 0.067694 0.035 Uiso 1 1 calc R U . . .
C00J C 0.47587(19) 0.58239(16) 0.25223(11) 0.0246(6) Uani 1 1 d . . . . .
C00K C 0.5188(2) 0.47929(17) 0.32815(12) 0.0289(6) Uani 1 1 d . . . . .
C00L C 0.1871(2) 0.38325(16) 0.15373(12) 0.0287(6) Uani 1 1 d D . . . .
H00A H 0.185675 0.344479 0.184748 0.034 Uiso 1 1 calc R U . . .
H00B H 0.175939 0.350905 0.118583 0.034 Uiso 1 1 calc R U . . .
C00M C 0.2975(2) 0.47426(17) 0.11376(11) 0.0290(6) Uani 1 1 d D . . . .
H00C H 0.232176 0.489451 0.092802 0.035 Uiso 1 1 calc R U . . .
H00D H 0.328373 0.442107 0.088138 0.035 Uiso 1 1 calc R U . . .
C00N C 0.5727(2) 0.58026(18) 0.24616(13) 0.0329(7) Uani 1 1 d . . . . .
H00N H 0.590611 0.614079 0.218471 0.039 Uiso 1 1 calc R U . . .
C00O C -0.0148(2) 0.58949(19) 0.24076(12) 0.0332(7) Uani 1 1 d . . . . .
H00E H -0.024580 0.551979 0.270373 0.050 Uiso 1 1 calc R U . . .
H00F H -0.072269 0.623607 0.228655 0.050 Uiso 1 1 calc R U . . .
H00H H 0.040846 0.624652 0.255213 0.050 Uiso 1 1 calc R U . . .
C00P C 0.40651(19) 0.64329(16) 0.21601(11) 0.0259(6) Uani 1 1 d . . . . .
H00J H 0.381383 0.680507 0.241476 0.031 Uiso 1 1 calc R U . . .
H00K H 0.443973 0.677197 0.194776 0.031 Uiso 1 1 calc R U . . .
C00Q C 0.1720(2) 0.64450(18) 0.09889(12) 0.0347(7) Uani 1 1 d . . . . .
H00L H 0.137740 0.599299 0.112384 0.052 Uiso 1 1 calc R U . . .
H00M H 0.201421 0.624796 0.068636 0.052 Uiso 1 1 calc R U . . .
H00O H 0.126595 0.688733 0.084731 0.052 Uiso 1 1 calc R U . . .
C00R C 0.2519(2) 0.67741(17) 0.14810(12) 0.0293(6) Uani 1 1 d . . . . .
C00S C 0.6145(2) 0.48026(19) 0.32038(14) 0.0372(7) Uani 1 1 d . . . . .
H00S H 0.660969 0.446205 0.343487 0.045 Uiso 1 1 calc R U . . .
C00T C 0.3574(2) 0.55503(17) 0.13096(11) 0.0281(6) Uani 1 1 d D . . . .
H00P H 0.425303 0.540036 0.146528 0.034 Uiso 1 1 calc R U . . .
H00Q H 0.355430 0.588507 0.096900 0.034 Uiso 1 1 calc R U . . .
C00U C 0.4913(2) 0.4226(2) 0.37210(13) 0.0398(8) Uani 1 1 d . . . . .
H00R H 0.476169 0.455571 0.402582 0.060 Uiso 1 1 calc R U . . .
H00T H 0.545233 0.385895 0.387221 0.060 Uiso 1 1 calc R U . . .
H00U H 0.434926 0.389958 0.354616 0.060 Uiso 1 1 calc R U . . .
C00V C -0.1260(2) 0.5003(2) 0.03564(14) 0.0450(9) Uani 1 1 d . . . . .
H00V H -0.186171 0.474404 0.039777 0.067 Uiso 1 1 calc R U . . .
H00W H -0.101056 0.471654 0.006549 0.067 Uiso 1 1 calc R U . . .
H00X H -0.138213 0.557884 0.024871 0.067 Uiso 1 1 calc R U . . .
C00W C 0.0100(2) 0.50967(18) 0.39333(14) 0.0354(7) Uani 1 1 d . . . . .
H00Y H 0.000050 0.497569 0.353166 0.053 Uiso 1 1 calc R U . . .
H H -0.051230 0.504416 0.405120 0.053 Uiso 1 1 calc R U . . .
HA H 0.056727 0.470966 0.414597 0.053 Uiso 1 1 calc R U . . .
C00X C 0.3525(2) 0.5255(2) 0.47353(14) 0.0442(8) Uani 1 1 d . . . . .
H00Z H 0.391768 0.530819 0.445384 0.066 Uiso 1 1 calc R U . . .
HB H 0.392843 0.534878 0.510996 0.066 Uiso 1 1 calc R U . . .
HC H 0.300543 0.566057 0.466059 0.066 Uiso 1 1 calc R U . . .
C00Y C 0.6437(2) 0.52999(19) 0.27953(14) 0.0381(8) Uani 1 1 d . . . . .
C00Z C 0.3419(2) 0.7146(2) 0.36594(14) 0.0432(8) Uani 1 1 d . . . . .
H00 H 0.382309 0.683284 0.396453 0.065 Uiso 1 1 calc R U . . .
HD H 0.371031 0.768466 0.363106 0.065 Uiso 1 1 calc R U . . .
HE H 0.336509 0.684910 0.330500 0.065 Uiso 1 1 calc R U . . .
C010 C 0.1482(3) 0.8053(2) 0.32768(15) 0.0510(9) Uani 1 1 d . . . . .
H01A H 0.130775 0.779157 0.290712 0.076 Uiso 1 1 calc R U . . .
H01B H 0.189214 0.852974 0.325700 0.076 Uiso 1 1 calc R U . . .
H01C H 0.089664 0.823119 0.339183 0.076 Uiso 1 1 calc R U . . .
C011 C 0.3602(2) 0.3122(2) 0.23394(14) 0.0450(8) Uani 1 1 d . . . . .
H01D H 0.362293 0.356402 0.261375 0.067 Uiso 1 1 calc R U . . .
H01E H 0.415756 0.275991 0.246163 0.067 Uiso 1 1 calc R U . . .
H01F H 0.300779 0.280670 0.230924 0.067 Uiso 1 1 calc R U . . .
C012 C 0.2017(2) 0.71072(19) 0.19438(13) 0.0390(7) Uani 1 1 d . . . . .
H01G H 0.150743 0.749230 0.177510 0.058 Uiso 1 1 calc R U . . .
H01H H 0.249152 0.738951 0.223357 0.058 Uiso 1 1 calc R U . . .
H01I H 0.173718 0.664907 0.211315 0.058 Uiso 1 1 calc R U . . .
C013 C 0.4005(2) 0.3403(2) 0.49508(15) 0.0515(9) Uani 1 1 d . . . . .
H01J H 0.373087 0.285574 0.497280 0.077 Uiso 1 1 calc R U . . .
H01K H 0.437215 0.356510 0.532257 0.077 Uiso 1 1 calc R U . . .
H01L H 0.443090 0.339356 0.468568 0.077 Uiso 1 1 calc R U . . .
C014 C 0.3633(2) 0.34979(17) 0.17554(13) 0.0329(7) Uani 1 1 d . . . . .
C015 C 0.4665(2) 0.38363(19) 0.17868(14) 0.0407(8) Uani 1 1 d . . . . .
H01M H 0.470776 0.405910 0.142040 0.061 Uiso 1 1 calc R U . . .
H01N H 0.513303 0.339175 0.188969 0.061 Uiso 1 1 calc R U . . .
H01O H 0.480316 0.427099 0.207014 0.061 Uiso 1 1 calc R U . . .
C016 C 0.2366(3) 0.7803(2) 0.45322(15) 0.0614(11) Uani 1 1 d . . . . .
H01P H 0.174477 0.795494 0.461323 0.092 Uiso 1 1 calc R U . . .
H01Q H 0.275850 0.829706 0.453224 0.092 Uiso 1 1 calc R U . . .
H01R H 0.270000 0.742227 0.481998 0.092 Uiso 1 1 calc R U . . .
C017 C 0.3051(2) 0.74911(18) 0.12453(14) 0.0417(8) Uani 1 1 d . . . . .
H01S H 0.344082 0.726620 0.099625 0.063 Uiso 1 1 calc R U . . .
H01T H 0.346865 0.778077 0.155761 0.063 Uiso 1 1 calc R U . . .
H01U H 0.257573 0.787402 0.103487 0.063 Uiso 1 1 calc R U . . .
C018 C 0.3443(3) 0.2803(2) 0.12965(16) 0.0516(9) Uani 1 1 d . . . . .
H01V H 0.283022 0.253263 0.129910 0.077 Uiso 1 1 calc R U . . .
H01W H 0.396495 0.239955 0.137865 0.077 Uiso 1 1 calc R U . . .
H01X H 0.341743 0.304512 0.092610 0.077 Uiso 1 1 calc R U . . .
C019 C -0.0453(2) 0.6924(2) 0.37640(15) 0.0463(9) Uani 1 1 d . . . . .
H01Y H -0.026306 0.748724 0.387572 0.070 Uiso 1 1 calc R U . . .
HF H -0.102459 0.677580 0.390441 0.070 Uiso 1 1 calc R U . . .
HG H -0.059968 0.688222 0.335371 0.070 Uiso 1 1 calc R U . . .
C01A C 0.0901(3) 0.3229(2) 0.30801(16) 0.0572(10) Uani 1 1 d . . . . .
H01Z H 0.040460 0.361643 0.313542 0.086 Uiso 1 1 calc R U . . .
HH H 0.060243 0.270204 0.295093 0.086 Uiso 1 1 calc R U . . .
HI H 0.123053 0.344712 0.279849 0.086 Uiso 1 1 calc R U . . .
C01B C 0.0813(3) 0.6321(2) 0.48687(14) 0.0499(9) Uani 1 1 d . . . . .
H01 H 0.030402 0.604643 0.501201 0.075 Uiso 1 1 calc R U . . .
HJ H 0.082030 0.690622 0.496177 0.075 Uiso 1 1 calc R U . . .
HK H 0.143649 0.607724 0.504075 0.075 Uiso 1 1 calc R U . . .
C01C C 0.2228(3) 0.4151(3) 0.52563(14) 0.0545(10) Uani 1 1 d . . . . .
H1 H 0.168342 0.452832 0.514839 0.082 Uiso 1 1 calc R U . . .
HL H 0.262422 0.431889 0.561913 0.082 Uiso 1 1 calc R U . . .
HM H 0.198721 0.359342 0.528634 0.082 Uiso 1 1 calc R U . . .
C01D C 0.2732(3) 0.2295(2) 0.36331(17) 0.0539(9) Uani 1 1 d . . . . .
H2 H 0.310732 0.253693 0.338244 0.081 Uiso 1 1 calc R U . . .
HN H 0.239573 0.180585 0.345614 0.081 Uiso 1 1 calc R U . . .
HO H 0.316352 0.214040 0.398822 0.081 Uiso 1 1 calc R U . . .
C01E C 0.7489(2) 0.5296(3) 0.27193(19) 0.0649(11) Uani 1 1 d . . . . .
H3 H 0.749292 0.535958 0.232067 0.097 Uiso 1 1 calc R U . . .
HP H 0.779613 0.477487 0.285656 0.097 Uiso 1 1 calc R U . . .
HQ H 0.784456 0.574984 0.293250 0.097 Uiso 1 1 calc R U . . .
C01F C 0.1133(3) 0.2577(2) 0.42804(17) 0.0616(11) Uani 1 1 d . . . . .
H4 H 0.158849 0.242296 0.462685 0.092 Uiso 1 1 calc R U . . .
HR H 0.079838 0.208602 0.410596 0.092 Uiso 1 1 calc R U . . .
HS H 0.066240 0.296631 0.436782 0.092 Uiso 1 1 calc R U . . .
C01G C 0.5672(3) 0.4939(3) 0.0492(2) 0.0729(12) Uiso 1 1 d . . . . .
C01H C 0.4754(3) 0.5758(3) -0.0240(2) 0.0807(13) Uiso 1 1 d . . . . .
H5 H 0.458146 0.627771 -0.040754 0.097 Uiso 1 1 calc R U . . .
Li1 Li 0.2792(3) 0.5122(3) 0.22569(18) 0.0265(10) Uani 1 1 d D . . . .
C01J C 0.5432(4) 0.5708(3) 0.0257(2) 0.0902(15) Uiso 1 1 d . . . . .
H6 H 0.573009 0.618809 0.043442 0.108 Uiso 1 1 calc R U . . .
C01K C 0.6381(7) 0.4917(6) 0.1033(4) 0.213(4) Uiso 1 1 d . . . . .
H7 H 0.641916 0.435902 0.118606 0.319 Uiso 1 1 calc R U . . .
HT H 0.618181 0.529548 0.129790 0.319 Uiso 1 1 calc R U . . .
HU H 0.701393 0.508070 0.097451 0.319 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 Si2 3.4721(8) . ?
Nd1 Si3 3.4272(8) . ?
Nd1 O1 2.2713(17) . ?
Nd1 O2 2.2724(17) . ?
Nd1 N3 2.329(2) . ?
Nd1 N4 2.324(2) . ?
Nd1 Li1 3.033(4) . ?
Si2 N3 1.718(2) . ?
Si2 C00W 1.876(3) . ?
Si2 C019 1.873(3) . ?
Si2 C01B 1.872(3) . ?
Si3 N4 1.710(2) . ?
Si3 C00X 1.876(3) . ?
Si3 C013 1.877(3) . ?
Si3 C01C 1.875(3) . ?
Si1 N3 1.711(2) . ?
Si1 C00Z 1.883(3) . ?
Si1 C010 1.871(3) . ?
Si1 C016 1.876(3) . ?
Si4 N4 1.713(2) . ?
Si4 C01A 1.874(3) . ?
Si4 C01D 1.871(3) . ?
Si4 C01F 1.871(3) . ?
O1 C00C 1.357(3) . ?
O1 Li1 1.886(5) . ?
O2 C00E 1.357(3) . ?
O2 Li1 1.897(5) . ?
N1 C00P 1.497(3) . ?
N1 C00R 1.521(3) . ?
N1 C00T 1.502(3) . ?
N1 Li1 2.113(5) . ?
N2 C00L 1.501(3) . ?
N2 C00M 1.496(3) . ?
N2 C014 1.518(3) . ?
N2 Li1 2.118(5) . ?
C00C C00J 1.408(4) . ?
C00C C00K 1.407(4) . ?
C00C Li1 2.576(5) . ?
C1 C00E 1.402(4) . ?
C1 C00G 1.385(4) . ?
C1 C00O 1.497(4) . ?
C00E C00H 1.405(4) . ?
C00E Li1 2.617(5) . ?
C00F C00G 1.385(4) . ?
C00F C00I 1.384(4) . ?
C00F C00V 1.512(4) . ?
C00G H00G 0.9300 . ?
C00H C00I 1.396(4) . ?
C00H C00L 1.509(4) . ?
C00I H00I 0.9300 . ?
C00J C00N 1.391(4) . ?
C00J C00P 1.506(4) . ?
C00K C00S 1.389(4) . ?
C00K C00U 1.500(4) . ?
C00L H00A 0.9700 . ?
C00L H00B 0.9700 . ?
C00M H00C 0.9700 . ?
C00M H00D 0.9700 . ?
C00M C00T 1.543(4) . ?
C00N H00N 0.9300 . ?
C00N C00Y 1.384(4) . ?
C00O H00E 0.9600 . ?
C00O H00F 0.9600 . ?
C00O H00H 0.9600 . ?
C00P H00J 0.9700 . ?
C00P H00K 0.9700 . ?
C00P Li1 2.789(5) . ?
C00Q H00L 0.9600 . ?
C00Q H00M 0.9600 . ?
C00Q H00O 0.9600 . ?
C00Q C00R 1.527(4) . ?
C00R C012 1.529(4) . ?
C00R C017 1.537(4) . ?
C00S H00S 0.9300 . ?
C00S C00Y 1.387(4) . ?
C00T H00P 0.9700 . ?
C00T H00Q 0.9700 . ?
C00U H00R 0.9600 . ?
C00U H00T 0.9600 . ?
C00U H00U 0.9600 . ?
C00V H00V 0.9600 . ?
C00V H00W 0.9600 . ?
C00V H00X 0.9600 . ?
C00W H00Y 0.9600 . ?
C00W H 0.9600 . ?
C00W HA 0.9600 . ?
C00X H00Z 0.9600 . ?
C00X HB 0.9600 . ?
C00X HC 0.9600 . ?
C00Y C01E 1.520(4) . ?
C00Z H00 0.9600 . ?
C00Z HD 0.9600 . ?
C00Z HE 0.9600 . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C011 H01D 0.9600 . ?
C011 H01E 0.9600 . ?
C011 H01F 0.9600 . ?
C011 C014 1.529(4) . ?
C012 H01G 0.9600 . ?
C012 H01H 0.9600 . ?
C012 H01I 0.9600 . ?
C013 H01J 0.9600 . ?
C013 H01K 0.9600 . ?
C013 H01L 0.9600 . ?
C014 C015 1.525(4) . ?
C014 C018 1.543(4) . ?
C015 H01M 0.9600 . ?
C015 H01N 0.9600 . ?
C015 H01O 0.9600 . ?
C016 H01P 0.9600 . ?
C016 H01Q 0.9600 . ?
C016 H01R 0.9600 . ?
C017 H01S 0.9600 . ?
C017 H01T 0.9600 . ?
C017 H01U 0.9600 . ?
C018 H01V 0.9600 . ?
C018 H01W 0.9600 . ?
C018 H01X 0.9600 . ?
C019 H01Y 0.9600 . ?
C019 HF 0.9600 . ?
C019 HG 0.9600 . ?
C01A H01Z 0.9600 . ?
C01A HH 0.9600 . ?
C01A HI 0.9600 . ?
C01B H01 0.9600 . ?
C01B HJ 0.9600 . ?
C01B HK 0.9600 . ?
C01C H1 0.9600 . ?
C01C HL 0.9600 . ?
C01C HM 0.9600 . ?
C01D H2 0.9600 . ?
C01D HN 0.9600 . ?
C01D HO 0.9600 . ?
C01E H3 0.9600 . ?
C01E HP 0.9600 . ?
C01E HQ 0.9600 . ?
C01F H4 0.9600 . ?
C01F HR 0.9600 . ?
C01F HS 0.9600 . ?
C01G C01H 1.343(6) 3_665 ?
C01G C01J 1.361(6) . ?
C01G C01K 1.448(10) . ?
C01H H5 0.9300 . ?
C01H C01J 1.350(6) . ?
C01J H6 0.9300 . ?
C01K H7 0.9600 . ?
C01K HT 0.9600 . ?
C01K HU 0.9600 . ?

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
Si3 Nd1 Si2 85.06(2) . . ?
O1 Nd1 Si2 145.82(4) . . ?
O1 Nd1 Si3 107.60(5) . . ?
O1 Nd1 O2 77.03(6) . . ?
O1 Nd1 N3 119.78(7) . . ?
O1 Nd1 N4 112.33(7) . . ?
O1 Nd1 Li1 38.39(9) . . ?
O2 Nd1 Si2 111.95(5) . . ?
O2 Nd1 Si3 143.18(5) . . ?
O2 Nd1 N3 114.71(7) . . ?
O2 Nd1 N4 116.86(7) . . ?
O2 Nd1 Li1 38.66(9) . . ?
N3 Nd1 Si2 26.05(5) . . ?
N3 Nd1 Si3 95.01(5) . . ?
N3 Nd1 Li1 124.67(10) . . ?
N4 Nd1 Si2 93.37(6) . . ?
N4 Nd1 Si3 26.76(6) . . ?
N4 Nd1 N3 112.12(8) . . ?
N4 Nd1 Li1 123.21(10) . . ?
Li1 Nd1 Si2 139.29(9) . . ?
Li1 Nd1 Si3 135.64(9) . . ?
N3 Si2 Nd1 36.54(7) . . ?
N3 Si2 C00W 110.16(12) . . ?
N3 Si2 C019 113.11(13) . . ?
N3 Si2 C01B 114.18(13) . . ?
C00W Si2 Nd1 73.81(10) . . ?
C019 Si2 Nd1 129.82(11) . . ?
C019 Si2 C00W 107.45(15) . . ?
C01B Si2 Nd1 122.03(11) . . ?
C01B Si2 C00W 105.05(15) . . ?
C01B Si2 C019 106.37(16) . . ?
N4 Si3 Nd1 37.72(7) . . ?
N4 Si3 C00X 107.70(13) . . ?
N4 Si3 C013 114.11(15) . . ?
N4 Si3 C01C 114.89(14) . . ?
C00X Si3 Nd1 70.17(10) . . ?
C00X Si3 C013 108.78(16) . . ?
C013 Si3 Nd1 131.14(12) . . ?
C01C Si3 Nd1 122.35(12) . . ?
C01C Si3 C00X 105.60(17) . . ?
C01C Si3 C013 105.33(16) . . ?
N3 Si1 C00Z 109.33(12) . . ?
N3 Si1 C010 113.54(14) . . ?
N3 Si1 C016 113.32(14) . . ?
C010 Si1 C00Z 107.52(15) . . ?
C010 Si1 C016 107.09(17) . . ?
C016 Si1 C00Z 105.59(16) . . ?
N4 Si4 C01A 109.97(13) . . ?
N4 Si4 C01D 112.19(14) . . ?
N4 Si4 C01F 113.63(14) . . ?
C01D Si4 C01A 106.65(17) . . ?
C01F Si4 C01A 106.67(19) . . ?
C01F Si4 C01D 107.35(17) . . ?
C00C O1 Nd1 161.38(16) . . ?
C00C O1 Li1 104.0(2) . . ?
Li1 O1 Nd1 93.21(15) . . ?
C00E O2 Nd1 158.17(16) . . ?
C00E O2 Li1 105.9(2) . . ?
Li1 O2 Nd1 92.89(15) . . ?
C00P N1 C00R 109.30(19) . . ?
C00P N1 C00T 109.4(2) . . ?
C00P N1 Li1 99.79(19) . . ?
C00R N1 Li1 122.7(2) . . ?
C00T N1 C00R 113.9(2) . . ?
C00T N1 Li1 100.50(19) . . ?
Si2 N3 Nd1 117.40(11) . . ?
Si1 N3 Nd1 121.14(11) . . ?
Si1 N3 Si2 121.41(13) . . ?
Si3 N4 Nd1 115.51(11) . . ?
Si3 N4 Si4 123.41(13) . . ?
Si4 N4 Nd1 121.07(11) . . ?
C00L N2 C014 108.9(2) . . ?
C00L N2 Li1 100.38(19) . . ?
C00M N2 C00L 110.2(2) . . ?
C00M N2 C014 113.9(2) . . ?
C00M N2 Li1 100.70(19) . . ?
C014 N2 Li1 121.6(2) . . ?
O1 C00C C00J 121.0(2) . . ?
O1 C00C C00K 119.8(2) . . ?
O1 C00C Li1 45.28(14) . . ?
C00J C00C Li1 88.56(18) . . ?
C00K C00C C00J 119.2(2) . . ?
C00K C00C Li1 136.6(2) . . ?
C00E C1 C00O 120.1(2) . . ?
C00G C1 C00E 119.3(3) . . ?
C00G C1 C00O 120.6(3) . . ?
O2 C00E C1 119.6(2) . . ?
O2 C00E C00H 121.1(2) . . ?
O2 C00E Li1 44.20(14) . . ?
C1 C00E C00H 119.3(2) . . ?
C1 C00E Li1 138.8(2) . . ?
C00H C00E Li1 88.36(18) . . ?
C00G C00F C00V 120.8(3) . . ?
C00I C00F C00G 117.3(3) . . ?
C00I C00F C00V 121.9(3) . . ?
C1 C00G C00F 122.6(3) . . ?
C1 C00G H00G 118.7 . . ?
C00F C00G H00G 118.7 . . ?
C00E C00H C00L 122.9(2) . . ?
C00I C00H C00E 118.9(3) . . ?
C00I C00H C00L 118.1(2) . . ?
C00F C00I C00H 122.5(3) . . ?
C00F C00I H00I 118.8 . . ?
C00H C00I H00I 118.8 . . ?
C00C C00J C00P 122.7(2) . . ?
C00N C00J C00C 119.0(3) . . ?
C00N C00J C00P 118.2(2) . . ?
C00C C00K C00U 120.7(2) . . ?
C00S C00K C00C 119.2(3) . . ?
C00S C00K C00U 120.1(3) . . ?
N2 C00L C00H 117.1(2) . . ?
N2 C00L H00A 108.0 . . ?
N2 C00L H00B 108.0 . . ?
C00H C00L H00A 108.0 . . ?
C00H C00L H00B 108.0 . . ?
H00A C00L H00B 107.3 . . ?
N2 C00M H00C 108.8 . . ?
N2 C00M H00D 108.8 . . ?
N2 C00M C00T 114.0(2) . . ?
H00C C00M H00D 107.6 . . ?
C00T C00M H00C 108.8 . . ?
C00T C00M H00D 108.8 . . ?
C00J C00N H00N 118.6 . . ?
C00Y C00N C00J 122.9(3) . . ?
C00Y C00N H00N 118.6 . . ?
C1 C00O H00E 109.5 . . ?
C1 C00O H00F 109.5 . . ?
C1 C00O H00H 109.5 . . ?
H00E C00O H00F 109.5 . . ?
H00E C00O H00H 109.5 . . ?
H00F C00O H00H 109.5 . . ?
N1 C00P C00J 117.0(2) . . ?
N1 C00P H00J 108.0 . . ?
N1 C00P H00K 108.0 . . ?
N1 C00P Li1 48.29(14) . . ?
C00J C00P H00J 108.0 . . ?
C00J C00P H00K 108.0 . . ?
C00J C00P Li1 78.95(17) . . ?
H00J C00P H00K 107.3 . . ?
Li1 C00P H00J 94.8 . . ?
Li1 C00P H00K 152.7 . . ?
H00L C00Q H00M 109.5 . . ?
H00L C00Q H00O 109.5 . . ?
H00M C00Q H00O 109.5 . . ?
C00R C00Q H00L 109.5 . . ?
C00R C00Q H00M 109.5 . . ?
C00R C00Q H00O 109.5 . . ?
N1 C00R C00Q 110.6(2) . . ?
N1 C00R C012 107.9(2) . . ?
N1 C00R C017 112.9(2) . . ?
C00Q C00R C012 107.7(2) . . ?
C00Q C00R C017 107.7(2) . . ?
C012 C00R C017 109.9(2) . . ?
C00K C00S H00S 118.7 . . ?
C00Y C00S C00K 122.6(3) . . ?
C00Y C00S H00S 118.7 . . ?
N1 C00T C00M 113.6(2) . . ?
N1 C00T H00P 108.8 . . ?
N1 C00T H00Q 108.8 . . ?
C00M C00T H00P 108.8 . . ?
C00M C00T H00Q 108.8 . . ?
H00P C00T H00Q 107.7 . . ?
C00K C00U H00R 109.5 . . ?
C00K C00U H00T 109.5 . . ?
C00K C00U H00U 109.5 . . ?
H00R C00U H00T 109.5 . . ?
H00R C00U H00U 109.5 . . ?
H00T C00U H00U 109.5 . . ?
C00F C00V H00V 109.5 . . ?
C00F C00V H00W 109.5 . . ?
C00F C00V H00X 109.5 . . ?
H00V C00V H00W 109.5 . . ?
H00V C00V H00X 109.5 . . ?
H00W C00V H00X 109.5 . . ?
Si2 C00W H00Y 109.5 . . ?
Si2 C00W H 109.5 . . ?
Si2 C00W HA 109.5 . . ?
H00Y C00W H 109.5 . . ?
H00Y C00W HA 109.5 . . ?
H C00W HA 109.5 . . ?
Si3 C00X H00Z 109.5 . . ?
Si3 C00X HB 109.5 . . ?
Si3 C00X HC 109.5 . . ?
H00Z C00X HB 109.5 . . ?
H00Z C00X HC 109.5 . . ?
HB C00X HC 109.5 . . ?
C00N C00Y C00S 117.1(3) . . ?
C00N C00Y C01E 121.5(3) . . ?
C00S C00Y C01E 121.4(3) . . ?
Si1 C00Z H00 109.5 . . ?
Si1 C00Z HD 109.5 . . ?
Si1 C00Z HE 109.5 . . ?
H00 C00Z HD 109.5 . . ?
H00 C00Z HE 109.5 . . ?
HD C00Z HE 109.5 . . ?
Si1 C010 H01A 109.5 . . ?
Si1 C010 H01B 109.5 . . ?
Si1 C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
C014 C011 H01D 109.5 . . ?
C014 C011 H01E 109.5 . . ?
C014 C011 H01F 109.5 . . ?
C00R C012 H01G 109.5 . . ?
C00R C012 H01H 109.5 . . ?
C00R C012 H01I 109.5 . . ?
H01G C012 H01H 109.5 . . ?
H01G C012 H01I 109.5 . . ?
H01H C012 H01I 109.5 . . ?
Si3 C013 H01J 109.5 . . ?
Si3 C013 H01K 109.5 . . ?
Si3 C013 H01L 109.5 . . ?
H01J C013 H01K 109.5 . . ?
H01J C013 H01L 109.5 . . ?
H01K C013 H01L 109.5 . . ?
N2 C014 C011 108.1(2) . . ?
N2 C014 C015 110.5(2) . . ?
N2 C014 C018 113.1(2) . . ?
C011 C014 C018 109.5(3) . . ?
C015 C014 C011 108.0(3) . . ?
C015 C014 C018 107.6(2) . . ?
C014 C015 H01M 109.5 . . ?
C014 C015 H01N 109.5 . . ?
C014 C015 H01O 109.5 . . ?
H01M C015 H01N 109.5 . . ?
H01M C015 H01O 109.5 . . ?
H01N C015 H01O 109.5 . . ?
Si1 C016 H01P 109.5 . . ?
Si1 C016 H01Q 109.5 . . ?
Si1 C016 H01R 109.5 . . ?
H01P C016 H01Q 109.5 . . ?
H01P C016 H01R 109.5 . . ?
H01Q C016 H01R 109.5 . . ?
C00R C017 H01S 109.5 . . ?
C00R C017 H01T 109.5 . . ?
C00R C017 H01U 109.5 . . ?
H01S C017 H01T 109.5 . . ?
H01S C017 H01U 109.5 . . ?
H01T C017 H01U 109.5 . . ?
C014 C018 H01V 109.5 . . ?
C014 C018 H01W 109.5 . . ?
C014 C018 H01X 109.5 . . ?
H01V C018 H01W 109.5 . . ?
H01V C018 H01X 109.5 . . ?
H01W C018 H01X 109.5 . . ?
Si2 C019 H01Y 109.5 . . ?
Si2 C019 HF 109.5 . . ?
Si2 C019 HG 109.5 . . ?
H01Y C019 HF 109.5 . . ?
H01Y C019 HG 109.5 . . ?
HF C019 HG 109.5 . . ?
Si4 C01A H01Z 109.5 . . ?
Si4 C01A HH 109.5 . . ?
Si4 C01A HI 109.5 . . ?
H01Z C01A HH 109.5 . . ?
H01Z C01A HI 109.5 . . ?
HH C01A HI 109.5 . . ?
Si2 C01B H01 109.5 . . ?
Si2 C01B HJ 109.5 . . ?
Si2 C01B HK 109.5 . . ?
H01 C01B HJ 109.5 . . ?
H01 C01B HK 109.5 . . ?
HJ C01B HK 109.5 . . ?
Si3 C01C H1 109.5 . . ?
Si3 C01C HL 109.5 . . ?
Si3 C01C HM 109.5 . . ?
H1 C01C HL 109.5 . . ?
H1 C01C HM 109.5 . . ?
HL C01C HM 109.5 . . ?
Si4 C01D H2 109.5 . . ?
Si4 C01D HN 109.5 . . ?
Si4 C01D HO 109.5 . . ?
H2 C01D HN 109.5 . . ?
H2 C01D HO 109.5 . . ?
HN C01D HO 109.5 . . ?
C00Y C01E H3 109.5 . . ?
C00Y C01E HP 109.5 . . ?
C00Y C01E HQ 109.5 . . ?
H3 C01E HP 109.5 . . ?
H3 C01E HQ 109.5 . . ?
HP C01E HQ 109.5 . . ?
Si4 C01F H4 109.5 . . ?
Si4 C01F HR 109.5 . . ?
Si4 C01F HS 109.5 . . ?
H4 C01F HR 109.5 . . ?
H4 C01F HS 109.5 . . ?
HR C01F HS 109.5 . . ?
C01H C01G C01J 121.2(5) 3_665 . ?
C01H C01G C01K 122.0(6) 3_665 . ?
C01J C01G C01K 116.8(6) . . ?
C01G C01H H5 119.9 3_665 . ?
C01G C01H C01J 120.2(5) 3_665 . ?
C01J C01H H5 119.9 . . ?
O1 Li1 Nd1 48.40(11) . . ?
O1 Li1 O2 96.8(2) . . ?
O1 Li1 N1 106.2(2) . . ?
O1 Li1 N2 131.8(3) . . ?
O1 Li1 C00C 30.75(10) . . ?
O1 Li1 C00E 126.3(2) . . ?
O1 Li1 C00P 74.65(16) . . ?
O2 Li1 Nd1 48.45(11) . . ?
O2 Li1 N1 129.8(3) . . ?
O2 Li1 N2 105.7(2) . . ?
O2 Li1 C00C 127.1(2) . . ?
O2 Li1 C00E 29.92(10) . . ?
O2 Li1 C00P 139.8(2) . . ?
N1 Li1 Nd1 132.35(19) . . ?
N1 Li1 N2 91.24(18) . . ?
N1 Li1 C00C 87.35(17) . . ?
N1 Li1 C00E 109.0(2) . . ?
N1 Li1 C00P 31.92(10) . . ?
N2 Li1 Nd1 136.4(2) . . ?
N2 Li1 C00C 109.9(2) . . ?
N2 Li1 C00E 86.56(17) . . ?
N2 Li1 C00P 108.97(18) . . ?
C00C Li1 Nd1 78.97(13) . . ?
C00C Li1 C00E 156.9(2) . . ?
C00C Li1 C00P 56.77(12) . . ?
C00E Li1 Nd1 77.95(12) . . ?
C00E Li1 C00P 134.34(19) . . ?
C00P Li1 Nd1 111.00(15) . . ?
C01G C01J H6 120.7 . . ?
C01H C01J C01G 118.7(5) . . ?
C01H C01J H6 120.7 . . ?
C01G C01K H7 109.5 . . ?
C01G C01K HT 109.5 . . ?
C01G C01K HU 109.5 . . ?
H7 C01K HT 109.5 . . ?
H7 C01K HU 109.5 . . ?
HT C01K HU 109.5 . . ?

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
Nd1 Si2 N3 Si1 -177.5(2) . . . . ?
Nd1 Si3 N4 Si4 -179.3(2) . . . . ?
Nd1 O1 C00C C00J -152.7(4) . . . . ?
Nd1 O1 C00C C00K 29.1(6) . . . . ?
Nd1 O1 C00C Li1 156.8(5) . . . . ?
Nd1 O1 Li1 O2 -2.10(18) . . . . ?
Nd1 O1 Li1 N1 132.86(17) . . . . ?
Nd1 O1 Li1 N2 -120.3(3) . . . . ?
Nd1 O1 Li1 C00C -172.75(17) . . . . ?
Nd1 O1 Li1 C00E 3.6(3) . . . . ?
Nd1 O1 Li1 C00P 137.79(10) . . . . ?
Nd1 O2 C00E C1 17.2(6) . . . . ?
Nd1 O2 C00E C00H -163.5(3) . . . . ?
Nd1 O2 C00E Li1 148.3(5) . . . . ?
Nd1 O2 Li1 O1 2.10(18) . . . . ?
Nd1 O2 Li1 N1 -115.6(3) . . . . ?
Nd1 O2 Li1 N2 139.08(18) . . . . ?
Nd1 O2 Li1 C00C 8.1(3) . . . . ?
Nd1 O2 Li1 C00E -168.73(18) . . . . ?
Nd1 O2 Li1 C00P -72.1(3) . . . . ?
O1 C00C C00J C00N -178.5(2) . . . . ?
O1 C00C C00J C00P 5.2(4) . . . . ?
O1 C00C C00K C00S 179.0(2) . . . . ?
O1 C00C C00K C00U -0.4(4) . . . . ?
O2 C00E C00H C00I -177.4(2) . . . . ?
O2 C00E C00H C00L 7.3(4) . . . . ?
N2 C00M C00T N1 -54.1(3) . . . . ?
C00C O1 Li1 Nd1 172.75(17) . . . . ?
C00C O1 Li1 O2 170.65(19) . . . . ?
C00C O1 Li1 N1 -54.4(2) . . . . ?
C00C O1 Li1 N2 52.5(3) . . . . ?
C00C O1 Li1 C00E 176.3(2) . . . . ?
C00C O1 Li1 C00P -49.45(17) . . . . ?
C00C C00J C00N C00Y -0.1(4) . . . . ?
C00C C00J C00P N1 -66.4(3) . . . . ?
C00C C00J C00P Li1 -35.8(2) . . . . ?
C00C C00K C00S C00Y -0.8(4) . . . . ?
C1 C00E C00H C00I 1.9(4) . . . . ?
C1 C00E C00H C00L -173.5(2) . . . . ?
C00E O2 Li1 Nd1 168.73(18) . . . . ?
C00E O2 Li1 O1 170.83(19) . . . . ?
C00E O2 Li1 N1 53.1(3) . . . . ?
C00E O2 Li1 N2 -52.2(3) . . . . ?
C00E O2 Li1 C00C 176.8(2) . . . . ?
C00E O2 Li1 C00P 96.6(3) . . . . ?
C00E C1 C00G C00F 0.2(4) . . . . ?
C00E C00H C00I C00F 0.0(4) . . . . ?
C00E C00H C00L N2 -66.8(3) . . . . ?
C00G C1 C00E O2 177.3(2) . . . . ?
C00G C1 C00E C00H -1.9(4) . . . . ?
C00G C1 C00E Li1 124.4(3) . . . . ?
C00G C00F C00I C00H -1.7(4) . . . . ?
C00I C00F C00G C1 1.6(4) . . . . ?
C00I C00H C00L N2 117.9(3) . . . . ?
C00J C00C C00K C00S 0.8(4) . . . . ?
C00J C00C C00K C00U -178.6(2) . . . . ?
C00J C00N C00Y C00S 0.1(4) . . . . ?
C00J C00N C00Y C01E -179.7(3) . . . . ?
C00K C00C C00J C00N -0.3(4) . . . . ?
C00K C00C C00J C00P -176.6(2) . . . . ?
C00K C00S C00Y C00N 0.4(5) . . . . ?
C00K C00S C00Y C01E -179.9(3) . . . . ?
C00L N2 C00M C00T 140.8(2) . . . . ?
C00L N2 C014 C011 -68.6(3) . . . . ?
C00L N2 C014 C015 173.4(2) . . . . ?
C00L N2 C014 C018 52.7(3) . . . . ?
C00L C00H C00I C00F 175.5(2) . . . . ?
C00M N2 C00L C00H -63.2(3) . . . . ?
C00M N2 C014 C011 167.9(2) . . . . ?
C00M N2 C014 C015 49.9(3) . . . . ?
C00M N2 C014 C018 -70.8(3) . . . . ?
C00N C00J C00P N1 117.2(3) . . . . ?
C00N C00J C00P Li1 147.9(2) . . . . ?
C00O C1 C00E O2 -2.9(4) . . . . ?
C00O C1 C00E C00H 177.8(2) . . . . ?
C00O C1 C00E Li1 -55.8(4) . . . . ?
C00O C1 C00G C00F -179.6(3) . . . . ?
C00P N1 C00R C00Q 171.4(2) . . . . ?
C00P N1 C00R C012 -70.9(3) . . . . ?
C00P N1 C00R C017 50.7(3) . . . . ?
C00P N1 C00T C00M 141.4(2) . . . . ?
C00P C00J C00N C00Y 176.4(3) . . . . ?
C00R N1 C00P C00J 171.9(2) . . . . ?
C00R N1 C00P Li1 129.9(2) . . . . ?
C00R N1 C00T C00M -96.1(3) . . . . ?
C00T N1 C00P C00J -62.8(3) . . . . ?
C00T N1 C00P Li1 -104.9(2) . . . . ?
C00T N1 C00R C00Q 48.8(3) . . . . ?
C00T N1 C00R C012 166.4(2) . . . . ?
C00T N1 C00R C017 -71.9(3) . . . . ?
C00U C00K C00S C00Y 178.5(3) . . . . ?
C00V C00F C00G C1 -178.3(3) . . . . ?
C00V C00F C00I C00H 178.2(3) . . . . ?
C00W Si2 N3 Nd1 -6.15(17) . . . . ?
C00W Si2 N3 Si1 176.36(15) . . . . ?
C00X Si3 N4 Nd1 -5.97(17) . . . . ?
C00X Si3 N4 Si4 174.74(16) . . . . ?
C00Z Si1 N3 Nd1 -13.25(18) . . . . ?
C00Z Si1 N3 Si2 164.15(15) . . . . ?
C010 Si1 N3 Nd1 106.81(16) . . . . ?
C010 Si1 N3 Si2 -75.79(19) . . . . ?
C013 Si3 N4 Nd1 -126.84(14) . . . . ?
C013 Si3 N4 Si4 53.9(2) . . . . ?
C014 N2 C00L C00H 171.1(2) . . . . ?
C014 N2 C00M C00T -96.3(3) . . . . ?
C016 Si1 N3 Nd1 -130.72(17) . . . . ?
C016 Si1 N3 Si2 46.7(2) . . . . ?
C019 Si2 N3 Nd1 -126.42(15) . . . . ?
C019 Si2 N3 Si1 56.1(2) . . . . ?
C01A Si4 N4 Nd1 -15.2(2) . . . . ?
C01A Si4 N4 Si3 164.09(18) . . . . ?
C01B Si2 N3 Nd1 111.76(16) . . . . ?
C01B Si2 N3 Si1 -65.7(2) . . . . ?
C01C Si3 N4 Nd1 111.36(17) . . . . ?
C01C Si3 N4 Si4 -67.9(2) . . . . ?
C01D Si4 N4 Nd1 103.35(17) . . . . ?
C01D Si4 N4 Si3 -77.4(2) . . . . ?
C01F Si4 N4 Nd1 -134.64(17) . . . . ?
C01F Si4 N4 Si3 44.6(2) . . . . ?
C01G C01H C01J C01G 0.1(9) 3_665 . . . ?
C01H C01G C01J C01H -0.1(9) 3_665 . . . ?
Li1 O1 C00C C00J 50.5(3) . . . . ?
Li1 O1 C00C C00K -127.7(3) . . . . ?
Li1 O2 C00E C1 -131.1(2) . . . . ?
Li1 O2 C00E C00H 48.1(3) . . . . ?
Li1 N1 C00P C00J 42.1(3) . . . . ?
Li1 N1 C00R C00Q -72.6(3) . . . . ?
Li1 N1 C00R C012 45.1(3) . . . . ?
Li1 N1 C00R C017 166.7(2) . . . . ?
Li1 N1 C00T C00M 37.0(3) . . . . ?
Li1 N2 C00L C00H 42.3(3) . . . . ?
Li1 N2 C00M C00T 35.5(3) . . . . ?
Li1 N2 C014 C011 47.1(3) . . . . ?
Li1 N2 C014 C015 -70.8(3) . . . . ?
Li1 N2 C014 C018 168.5(2) . . . . ?
Li1 C00C C00J C00N -145.2(2) . . . . ?
Li1 C00C C00J C00P 38.5(3) . . . . ?
Li1 C00C C00K C00S 124.0(3) . . . . ?
Li1 C00C C00K C00U -55.3(4) . . . . ?
Li1 C00E C00H C00I -146.1(2) . . . . ?
Li1 C00E C00H C00L 38.6(3) . . . . ?
C01K C01G C01J C01H -178.2(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_b20190424_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2128628'
loop_
_audit_author_name
_audit_author_address
Nadia
;Soochow university
China
;
_audit_update_record             
;
2021-12-14 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
_audit_creation_date             2021-03-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H82 Li N4 O2 Si4 Y'
_chemical_formula_sum            'C44 H82 Li N4 O2 Si4 Y'
_chemical_formula_weight         907.34
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2861(8)
_cell_length_b                   12.8406(9)
_cell_length_c                   17.9613(11)
_cell_angle_alpha                88.666(2)
_cell_angle_beta                 87.092(2)
_cell_angle_gamma                71.124(2)
_cell_volume                     2677.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9694
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.793
_shelx_estimated_absorpt_T_min   0.712
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1265 before and 0.0671 after correction.
The Ratio of minimum to maximum transmission is 0.7648.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_preparation       absorption
_exptl_crystal_recrystallization_method correction
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            97127
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.587
_diffrn_reflns_theta_min         2.251
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10037
_reflns_number_total             12180
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         12180
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.325
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0443P)²+1.6567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0986
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C00D-Li1
 3 with sigma of 0.02
 C00J-Li1
 4.5 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C00Q(H00Q), C00T(H00T)
3.b Secondary CH2 refined with riding coordinates:
 C00D(H00A,H00B), C00J(H00C,H00D), C00L(H00E,H00F), C00O(H00J,H00L), C00X(H00Z,
 H), C00Y(H00,HA), C00Z(H1,HB), C01A(H01Z,HE), C01B(H01,HF), C01C(H2,HG),
 C01E(H4,HJ), C01F(H5,HK), C01H(H7,HN), C01J(H9,HQ)
3.c Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00P(H00P), C00R(H00R), C014(H014)
3.d Idealised Me refined as rotating group:
 C00M(H00G,H00H,H00I), C00U(H00M,H00N,H00O), C00V(H00S,H00U,H00V), C00W(H00W,
 H00X,H00Y), C010(H01A,H01B,H01C), C011(H01D,H01E,H01F), C012(H01G,H01H,H01I),
 C013(H01J,H01K,H01L), C015(H01M,H01N,H01O), C016(H01P,H01Q,H01R), C017(H01S,
 H01T,H01U), C018(H01V,H01W,H01X), C019(H01Y,HC,HD), C01D(H3,HH,HI), C01G(H6,HL,
 HM), C01I(H8,HO,HP)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Y1 Y 0.24352(2) 0.19799(2) 0.22670(2) 0.01871(6) Uani 1 1 d . . . . .
Si1 Si -0.05720(5) 0.26117(5) 0.22041(4) 0.02869(14) Uani 1 1 d . . . . .
Si3 Si 0.32905(5) -0.07080(5) 0.26746(4) 0.02712(14) Uani 1 1 d . . . . .
Si4 Si 0.51661(6) -0.00043(5) 0.19278(4) 0.03205(15) Uani 1 1 d . . . . .
Si2 Si 0.09001(6) 0.13853(5) 0.09375(3) 0.02866(14) Uani 1 1 d . . . . .
O2 O 0.30614(12) 0.32864(11) 0.18574(8) 0.0219(3) Uani 1 1 d . . . . .
O1 O 0.22560(12) 0.28375(11) 0.33147(7) 0.0204(3) Uani 1 1 d . . . . .
N2 N 0.42299(14) 0.43684(14) 0.30063(10) 0.0219(4) Uani 1 1 d . . . . .
N1 N 0.17493(15) 0.54031(13) 0.32534(10) 0.0217(4) Uani 1 1 d . . . . .
N3 N 0.07680(15) 0.20315(15) 0.17814(10) 0.0243(4) Uani 1 1 d . . . . .
N4 N 0.37707(15) 0.03015(14) 0.22821(10) 0.0242(4) Uani 1 1 d . . . . .
C00C C 0.22396(17) 0.30676(17) 0.40530(11) 0.0208(4) Uani 1 1 d . . . . .
C00D C 0.25907(18) 0.58307(17) 0.35883(13) 0.0273(5) Uani 1 1 d D . . . .
H00A H 0.278007 0.548727 0.408478 0.033 Uiso 1 1 calc R U . . .
H00B H 0.224859 0.663586 0.365656 0.033 Uiso 1 1 calc R U . . .
C00E C 0.28173(19) 0.22420(17) 0.45557(12) 0.0257(4) Uani 1 1 d . . . . .
C00F C 0.23143(19) 0.35589(19) 0.55754(12) 0.0282(5) Uani 1 1 d . . . . .
C00G C 0.41825(18) 0.44978(17) 0.16186(12) 0.0246(4) Uani 1 1 d . . . . .
C00H C 0.33174(18) 0.40659(16) 0.14209(11) 0.0224(4) Uani 1 1 d . . . . .
C00I C 0.16705(17) 0.41405(17) 0.43234(11) 0.0216(4) Uani 1 1 d . . . . .
C00J C 0.36893(19) 0.55840(17) 0.30920(14) 0.0290(5) Uani 1 1 d D . . . .
H00C H 0.350420 0.593242 0.259653 0.035 Uiso 1 1 calc R U . . .
H00D H 0.423543 0.589391 0.331741 0.035 Uiso 1 1 calc R U . . .
C00K C 0.17193(18) 0.43555(18) 0.50763(12) 0.0248(4) Uani 1 1 d . . . . .
H00K H 0.132891 0.507733 0.525473 0.030 Uiso 1 1 calc R U . . .
C00L C 0.10080(18) 0.50824(17) 0.38314(12) 0.0229(4) Uani 1 1 d . . . . .
H00E H 0.041185 0.486769 0.358358 0.027 Uiso 1 1 calc R U . . .
H00F H 0.061034 0.572797 0.414767 0.027 Uiso 1 1 calc R U . . .
C00M C -0.0440(2) 0.2958(2) 0.31934(13) 0.0331(5) Uani 1 1 d . . . . .
H00G H 0.001389 0.229475 0.345643 0.050 Uiso 1 1 calc R U . . .
H00H H -0.120894 0.324331 0.343757 0.050 Uiso 1 1 calc R U . . .
H00I H -0.005609 0.351766 0.320478 0.050 Uiso 1 1 calc R U . . .
C00N C 0.2708(2) 0.44757(18) 0.07815(12) 0.0271(5) Uani 1 1 d . . . . .
C00O C 0.49031(18) 0.40815(18) 0.22868(12) 0.0260(5) Uani 1 1 d . . . . .
H00J H 0.524779 0.327129 0.225545 0.031 Uiso 1 1 calc R U . . .
H00L H 0.554010 0.439710 0.227382 0.031 Uiso 1 1 calc R U . . .
C00P C 0.4386(2) 0.53338(18) 0.11831(13) 0.0297(5) Uani 1 1 d . . . . .
H00P H 0.497385 0.561608 0.131792 0.036 Uiso 1 1 calc R U . . .
C00Q C 0.48888(18) 0.38604(19) 0.36649(12) 0.0272(5) Uani 1 1 d . . . . .
H00Q H 0.434167 0.408463 0.410821 0.033 Uiso 1 1 calc R U . . .
C00R C 0.2845(2) 0.25109(19) 0.52996(12) 0.0297(5) Uani 1 1 d . . . . .
H00R H 0.324722 0.194862 0.563283 0.036 Uiso 1 1 calc R U . . .
C00S C 0.3768(2) 0.57703(18) 0.05620(13) 0.0330(5) Uani 1 1 d . . . . .
C00T C 0.10803(19) 0.61832(17) 0.26878(13) 0.0280(5) Uani 1 1 d . . . . .
H00T H 0.165410 0.638919 0.235239 0.034 Uiso 1 1 calc R U . . .
C00U C 0.2403(2) 0.3816(2) 0.63805(12) 0.0358(6) Uani 1 1 d . . . . .
H00M H 0.318337 0.382210 0.646146 0.054 Uiso 1 1 calc R U . . .
H00N H 0.223539 0.325287 0.670089 0.054 Uiso 1 1 calc R U . . .
H00O H 0.184705 0.453873 0.650240 0.054 Uiso 1 1 calc R U . . .
C00V C 0.3416(2) 0.10725(18) 0.43153(13) 0.0337(5) Uani 1 1 d . . . . .
H00S H 0.286435 0.066538 0.434031 0.051 Uiso 1 1 calc R U . . .
H00U H 0.404395 0.072313 0.464670 0.051 Uiso 1 1 calc R U . . .
H00V H 0.373068 0.106758 0.380244 0.051 Uiso 1 1 calc R U . . .
C00W C 0.3985(3) 0.6704(2) 0.01158(15) 0.0447(7) Uani 1 1 d . . . . .
H00W H 0.343522 0.740563 0.028583 0.067 Uiso 1 1 calc R U . . .
H00X H 0.389002 0.660710 -0.041388 0.067 Uiso 1 1 calc R U . . .
H00Y H 0.477142 0.670216 0.018663 0.067 Uiso 1 1 calc R U . . .
C00X C 0.0446(2) 0.56379(19) 0.21980(12) 0.0314(5) Uani 1 1 d . . . . .
H00Z H -0.016678 0.545825 0.250058 0.038 Uiso 1 1 calc R U . . .
H H 0.098990 0.494315 0.199498 0.038 Uiso 1 1 calc R U . . .
C00Y C 0.5273(2) 0.2610(2) 0.36439(13) 0.0328(5) Uani 1 1 d . . . . .
H00 H 0.585583 0.234226 0.323086 0.039 Uiso 1 1 calc R U . . .
HA H 0.460543 0.236738 0.354931 0.039 Uiso 1 1 calc R U . . .
C00Z C 0.0239(2) 0.72613(19) 0.29996(16) 0.0389(6) Uani 1 1 d . . . . .
H1 H -0.036984 0.710206 0.331881 0.047 Uiso 1 1 calc R U . . .
HB H 0.065441 0.762175 0.331049 0.047 Uiso 1 1 calc R U . . .
C010 C 0.1802(2) 0.4030(2) 0.05233(14) 0.0359(6) Uani 1 1 d . . . . .
H01A H 0.216432 0.339216 0.020304 0.054 Uiso 1 1 calc R U . . .
H01B H 0.123992 0.460119 0.024179 0.054 Uiso 1 1 calc R U . . .
H01C H 0.141032 0.380680 0.095666 0.054 Uiso 1 1 calc R U . . .
C011 C 0.1799(2) -0.0062(2) 0.31057(14) 0.0359(5) Uani 1 1 d . . . . .
H01D H 0.177690 0.058293 0.339479 0.054 Uiso 1 1 calc R U . . .
H01E H 0.159801 -0.059779 0.343514 0.054 Uiso 1 1 calc R U . . .
H01F H 0.124504 0.016506 0.271127 0.054 Uiso 1 1 calc R U . . .
C012 C 0.0552(3) 0.0070(2) 0.09837(15) 0.0436(6) Uani 1 1 d . . . . .
H01G H 0.091787 -0.038450 0.055163 0.065 Uiso 1 1 calc R U . . .
H01H H -0.028452 0.023405 0.098077 0.065 Uiso 1 1 calc R U . . .
H01I H 0.083950 -0.032975 0.144272 0.065 Uiso 1 1 calc R U . . .
C013 C 0.5669(2) -0.1305(2) 0.13703(17) 0.0472(7) Uani 1 1 d . . . . .
H01J H 0.568441 -0.193223 0.169599 0.071 Uiso 1 1 calc R U . . .
H01K H 0.644464 -0.140682 0.115372 0.071 Uiso 1 1 calc R U . . .
H01L H 0.514109 -0.125565 0.096999 0.071 Uiso 1 1 calc R U . . .
C014 C 0.2942(2) 0.53174(19) 0.03735(13) 0.0320(5) Uani 1 1 d . . . . .
H014 H 0.251412 0.559415 -0.005509 0.038 Uiso 1 1 calc R U . . .
C015 C -0.0040(2) 0.2259(2) 0.02220(14) 0.0407(6) Uani 1 1 d . . . . .
H01M H -0.084933 0.238070 0.037199 0.061 Uiso 1 1 calc R U . . .
H01N H 0.013824 0.188554 -0.026035 0.061 Uiso 1 1 calc R U . . .
H01O H 0.009868 0.296814 0.017902 0.061 Uiso 1 1 calc R U . . .
C016 C 0.2440(2) 0.0993(2) 0.05749(14) 0.0430(6) Uani 1 1 d . . . . .
H01P H 0.272094 0.162027 0.062146 0.065 Uiso 1 1 calc R U . . .
H01Q H 0.248933 0.078643 0.004942 0.065 Uiso 1 1 calc R U . . .
H01R H 0.291193 0.036898 0.086458 0.065 Uiso 1 1 calc R U . . .
C017 C 0.5334(2) 0.1112(2) 0.12868(18) 0.0496(7) Uani 1 1 d . . . . .
H01S H 0.490251 0.113628 0.083898 0.074 Uiso 1 1 calc R U . . .
H01T H 0.615067 0.096207 0.114475 0.074 Uiso 1 1 calc R U . . .
H01U H 0.503629 0.182182 0.154163 0.074 Uiso 1 1 calc R U . . .
C018 C 0.3148(2) -0.17428(19) 0.19979(15) 0.0406(6) Uani 1 1 d . . . . .
H01V H 0.261971 -0.211128 0.221457 0.061 Uiso 1 1 calc R U . . .
H01W H 0.390457 -0.228968 0.189115 0.061 Uiso 1 1 calc R U . . .
H01X H 0.284391 -0.136784 0.153447 0.061 Uiso 1 1 calc R U . . .
C019 C 0.4224(2) -0.15437(19) 0.34130(15) 0.0393(6) Uani 1 1 d . . . . .
H01Y H 0.496567 -0.198632 0.318418 0.059 Uiso 1 1 calc R U . . .
HC H 0.384278 -0.203098 0.365815 0.059 Uiso 1 1 calc R U . . .
HD H 0.435081 -0.105033 0.378268 0.059 Uiso 1 1 calc R U . . .
C01A C -0.0901(2) 0.7502(2) 0.18490(17) 0.0544(9) Uani 1 1 d . . . . .
H01Z H -0.118655 0.800251 0.142304 0.065 Uiso 1 1 calc R U . . .
HE H -0.157265 0.737930 0.211879 0.065 Uiso 1 1 calc R U . . .
C01B C 0.5916(2) 0.4242(3) 0.38150(15) 0.0455(7) Uani 1 1 d . . . . .
H01 H 0.650326 0.401299 0.340026 0.055 Uiso 1 1 calc R U . . .
HF H 0.565979 0.505512 0.384529 0.055 Uiso 1 1 calc R U . . .
C01C C 0.5786(2) 0.2114(3) 0.43818(15) 0.0480(7) Uani 1 1 d . . . . .
H2 H 0.518736 0.233755 0.479031 0.058 Uiso 1 1 calc R U . . .
HG H 0.605134 0.130051 0.435177 0.058 Uiso 1 1 calc R U . . .
C01D C 0.6222(2) -0.0183(2) 0.26780(18) 0.0499(7) Uani 1 1 d . . . . .
H3 H 0.594665 0.043613 0.302381 0.075 Uiso 1 1 calc R U . . .
HH H 0.697298 -0.020701 0.245202 0.075 Uiso 1 1 calc R U . . .
HI H 0.629910 -0.087213 0.294978 0.075 Uiso 1 1 calc R U . . .
C01E C -0.0308(2) 0.8032(2) 0.23648(19) 0.0552(8) Uani 1 1 d . . . . .
H4 H -0.087445 0.870874 0.257541 0.066 Uiso 1 1 calc R U . . .
HJ H 0.029600 0.824701 0.207698 0.066 Uiso 1 1 calc R U . . .
C01F C -0.0086(2) 0.6406(2) 0.15583(15) 0.0466(7) Uani 1 1 d . . . . .
H5 H 0.053376 0.653879 0.123523 0.056 Uiso 1 1 calc R U . . .
HK H -0.051410 0.605142 0.125314 0.056 Uiso 1 1 calc R U . . .
C01G C -0.1447(3) 0.3931(2) 0.17536(17) 0.0515(7) Uani 1 1 d . . . . .
H6 H -0.096379 0.439811 0.164982 0.077 Uiso 1 1 calc R U . . .
HL H -0.209909 0.431591 0.208992 0.077 Uiso 1 1 calc R U . . .
HM H -0.173336 0.376707 0.128583 0.077 Uiso 1 1 calc R U . . .
C01H C 0.6440(3) 0.3741(3) 0.45445(17) 0.0641(10) Uani 1 1 d . . . . .
H7 H 0.712197 0.396755 0.462508 0.077 Uiso 1 1 calc R U . . .
HN H 0.587118 0.403071 0.496193 0.077 Uiso 1 1 calc R U . . .
C01I C -0.1491(3) 0.1695(3) 0.22384(19) 0.0565(8) Uani 1 1 d . . . . .
H8 H -0.166646 0.156023 0.173036 0.085 Uiso 1 1 calc R U . . .
HO H -0.220944 0.205135 0.252660 0.085 Uiso 1 1 calc R U . . .
HP H -0.107671 0.099299 0.247607 0.085 Uiso 1 1 calc R U . . .
C01J C 0.6794(2) 0.2502(3) 0.45489(16) 0.0645(10) Uani 1 1 d . . . . .
H9 H 0.708166 0.221696 0.504313 0.077 Uiso 1 1 calc R U . . .
HQ H 0.742756 0.220485 0.417046 0.077 Uiso 1 1 calc R U . . .
Li1 Li 0.2791(3) 0.3916(3) 0.2829(2) 0.0247(7) Uani 1 1 d 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
Y1 Si3 3.3416(6) . ?
Y1 Si2 3.3639(7) . ?
Y1 O2 2.1606(14) . ?
Y1 O1 2.1680(14) . ?
Y1 N3 2.2476(18) . ?
Y1 N4 2.2475(17) . ?
Y1 Li1 2.874(3) . ?
Si1 N3 1.7169(19) . ?
Si1 C00M 1.869(2) . ?
Si1 C01G 1.878(3) . ?
Si1 C01I 1.875(3) . ?
Si3 N4 1.7133(18) . ?
Si3 C011 1.884(2) . ?
Si3 C018 1.877(3) . ?
Si3 C019 1.875(3) . ?
Si4 N4 1.7216(19) . ?
Si4 C013 1.877(3) . ?
Si4 C017 1.874(3) . ?
Si4 C01D 1.877(3) . ?
Si2 N3 1.7201(19) . ?
Si2 C012 1.871(3) . ?
Si2 C015 1.868(3) . ?
Si2 C016 1.879(3) . ?
O2 C00H 1.363(2) . ?
O2 Li1 1.908(4) . ?
O1 C00C 1.363(2) . ?
O1 Li1 1.895(4) . ?
N2 C00J 1.494(3) . ?
N2 C00O 1.485(3) . ?
N2 C00Q 1.483(3) . ?
N2 Li1 2.072(4) . ?
N1 C00D 1.476(3) . ?
N1 C00L 1.484(3) . ?
N1 C00T 1.489(3) . ?
N1 Li1 2.062(4) . ?
C00C C00E 1.406(3) . ?
C00C C00I 1.413(3) . ?
C00C Li1 2.588(4) . ?
C00D H00A 0.9900 . ?
C00D H00B 0.9900 . ?
C00D C00J 1.527(3) . ?
C00D Li1 2.774(4) . ?
C00E C00R 1.393(3) . ?
C00E C00V 1.505(3) . ?
C00F C00K 1.387(3) . ?
C00F C00R 1.383(3) . ?
C00F C00U 1.508(3) . ?
C00G C00H 1.412(3) . ?
C00G C00O 1.511(3) . ?
C00G C00P 1.393(3) . ?
C00H C00N 1.400(3) . ?
C00H Li1 2.596(4) . ?
C00I C00K 1.395(3) . ?
C00I C00L 1.514(3) . ?
C00J H00C 0.9900 . ?
C00J H00D 0.9900 . ?
C00J Li1 2.767(4) . ?
C00K H00K 0.9500 . ?
C00L H00E 0.9900 . ?
C00L H00F 0.9900 . ?
C00M H00G 0.9800 . ?
C00M H00H 0.9800 . ?
C00M H00I 0.9800 . ?
C00N C010 1.503(3) . ?
C00N C014 1.390(3) . ?
C00O H00J 0.9900 . ?
C00O H00L 0.9900 . ?
C00P H00P 0.9500 . ?
C00P C00S 1.385(3) . ?
C00Q H00Q 1.0000 . ?
C00Q C00Y 1.521(3) . ?
C00Q C01B 1.532(3) . ?
C00R H00R 0.9500 . ?
C00S C00W 1.513(3) . ?
C00S C014 1.382(4) . ?
C00T H00T 1.0000 . ?
C00T C00X 1.524(3) . ?
C00T C00Z 1.533(3) . ?
C00U H00M 0.9800 . ?
C00U H00N 0.9800 . ?
C00U H00O 0.9800 . ?
C00V H00S 0.9800 . ?
C00V H00U 0.9800 . ?
C00V H00V 0.9800 . ?
C00W H00W 0.9800 . ?
C00W H00X 0.9800 . ?
C00W H00Y 0.9800 . ?
C00X H00Z 0.9900 . ?
C00X H 0.9900 . ?
C00X C01F 1.525(3) . ?
C00Y H00 0.9900 . ?
C00Y HA 0.9900 . ?
C00Y C01C 1.531(3) . ?
C00Z H1 0.9900 . ?
C00Z HB 0.9900 . ?
C00Z C01E 1.525(4) . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C011 H01D 0.9800 . ?
C011 H01E 0.9800 . ?
C011 H01F 0.9800 . ?
C012 H01G 0.9800 . ?
C012 H01H 0.9800 . ?
C012 H01I 0.9800 . ?
C013 H01J 0.9800 . ?
C013 H01K 0.9800 . ?
C013 H01L 0.9800 . ?
C014 H014 0.9500 . ?
C015 H01M 0.9800 . ?
C015 H01N 0.9800 . ?
C015 H01O 0.9800 . ?
C016 H01P 0.9800 . ?
C016 H01Q 0.9800 . ?
C016 H01R 0.9800 . ?
C017 H01S 0.9800 . ?
C017 H01T 0.9800 . ?
C017 H01U 0.9800 . ?
C018 H01V 0.9800 . ?
C018 H01W 0.9800 . ?
C018 H01X 0.9800 . ?
C019 H01Y 0.9800 . ?
C019 HC 0.9800 . ?
C019 HD 0.9800 . ?
C01A H01Z 0.9900 . ?
C01A HE 0.9900 . ?
C01A C01E 1.508(5) . ?
C01A C01F 1.525(4) . ?
C01B H01 0.9900 . ?
C01B HF 0.9900 . ?
C01B C01H 1.524(4) . ?
C01C H2 0.9900 . ?
C01C HG 0.9900 . ?
C01C C01J 1.522(4) . ?
C01D H3 0.9800 . ?
C01D HH 0.9800 . ?
C01D HI 0.9800 . ?
C01E H4 0.9900 . ?
C01E HJ 0.9900 . ?
C01F H5 0.9900 . ?
C01F HK 0.9900 . ?
C01G H6 0.9800 . ?
C01G HL 0.9800 . ?
C01G HM 0.9800 . ?
C01H H7 0.9900 . ?
C01H HN 0.9900 . ?
C01H C01J 1.507(5) . ?
C01I H8 0.9800 . ?
C01I HO 0.9800 . ?
C01I HP 0.9800 . ?
C01J H9 0.9900 . ?
C01J HQ 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
Si3 Y1 Si2 86.263(17) . . ?
O2 Y1 Si3 142.56(4) . . ?
O2 Y1 Si2 108.38(4) . . ?
O2 Y1 O1 82.83(5) . . ?
O2 Y1 N3 113.17(6) . . ?
O2 Y1 N4 114.86(6) . . ?
O2 Y1 Li1 41.60(8) . . ?
O1 Y1 Si3 106.64(4) . . ?
O1 Y1 Si2 142.49(4) . . ?
O1 Y1 N3 114.97(6) . . ?
O1 Y1 N4 112.73(6) . . ?
O1 Y1 Li1 41.25(8) . . ?
N3 Y1 Si3 95.82(5) . . ?
N3 Y1 Si2 27.53(5) . . ?
N3 Y1 Li1 122.00(9) . . ?
N4 Y1 Si3 27.84(5) . . ?
N4 Y1 Si2 95.21(5) . . ?
N4 Y1 N3 114.51(7) . . ?
N4 Y1 Li1 123.48(9) . . ?
Li1 Y1 Si3 136.76(7) . . ?
Li1 Y1 Si2 136.95(7) . . ?
N3 Si1 C00M 110.28(10) . . ?
N3 Si1 C01G 113.73(12) . . ?
N3 Si1 C01I 114.10(12) . . ?
C00M Si1 C01G 105.98(12) . . ?
C00M Si1 C01I 106.08(13) . . ?
C01I Si1 C01G 106.05(15) . . ?
N4 Si3 Y1 37.78(6) . . ?
N4 Si3 C011 109.24(10) . . ?
N4 Si3 C018 114.66(11) . . ?
N4 Si3 C019 114.20(11) . . ?
C011 Si3 Y1 71.78(8) . . ?
C018 Si3 Y1 121.32(9) . . ?
C018 Si3 C011 105.12(12) . . ?
C019 Si3 Y1 132.36(9) . . ?
C019 Si3 C011 108.02(12) . . ?
C019 Si3 C018 105.03(12) . . ?
N4 Si4 C013 113.24(11) . . ?
N4 Si4 C017 111.34(11) . . ?
N4 Si4 C01D 112.41(12) . . ?
C013 Si4 C01D 106.18(13) . . ?
C017 Si4 C013 106.08(14) . . ?
C017 Si4 C01D 107.14(14) . . ?
N3 Si2 Y1 37.16(6) . . ?
N3 Si2 C012 114.30(11) . . ?
N3 Si2 C015 113.13(11) . . ?
N3 Si2 C016 109.09(11) . . ?
C012 Si2 Y1 120.26(9) . . ?
C012 Si2 C016 105.35(13) . . ?
C015 Si2 Y1 132.13(9) . . ?
C015 Si2 C012 105.86(12) . . ?
C015 Si2 C016 108.69(12) . . ?
C016 Si2 Y1 72.36(9) . . ?
C00H O2 Y1 163.80(13) . . ?
C00H O2 Li1 103.81(16) . . ?
Li1 O2 Y1 89.64(12) . . ?
C00C O1 Y1 163.09(13) . . ?
C00C O1 Li1 104.03(16) . . ?
Li1 O1 Y1 89.77(12) . . ?
C00J N2 Li1 100.54(16) . . ?
C00O N2 C00J 111.82(17) . . ?
C00O N2 Li1 102.33(16) . . ?
C00Q N2 C00J 111.66(17) . . ?
C00Q N2 C00O 113.65(16) . . ?
C00Q N2 Li1 115.84(16) . . ?
C00D N1 C00L 111.66(17) . . ?
C00D N1 C00T 111.33(16) . . ?
C00D N1 Li1 101.99(16) . . ?
C00L N1 C00T 113.09(16) . . ?
C00L N1 Li1 103.54(15) . . ?
C00T N1 Li1 114.51(17) . . ?
Si1 N3 Y1 124.95(9) . . ?
Si1 N3 Si2 119.70(10) . . ?
Si2 N3 Y1 115.31(9) . . ?
Si3 N4 Y1 114.39(9) . . ?
Si3 N4 Si4 120.61(10) . . ?
Si4 N4 Y1 125.00(9) . . ?
O1 C00C C00E 120.24(18) . . ?
O1 C00C C00I 120.85(18) . . ?
O1 C00C Li1 45.24(11) . . ?
C00E C00C C00I 118.89(19) . . ?
C00E C00C Li1 135.90(17) . . ?
C00I C00C Li1 89.19(15) . . ?
N1 C00D H00A 109.5 . . ?
N1 C00D H00B 109.5 . . ?
N1 C00D C00J 110.74(17) . . ?
N1 C00D Li1 46.65(11) . . ?
H00A C00D H00B 108.1 . . ?
C00J C00D H00A 109.5 . . ?
C00J C00D H00B 109.5 . . ?
C00J C00D Li1 73.75(13) . . ?
Li1 C00D H00A 97.1 . . ?
Li1 C00D H00B 151.1 . . ?
C00C C00E C00V 122.09(19) . . ?
C00R C00E C00C 119.2(2) . . ?
C00R C00E C00V 118.67(19) . . ?
C00K C00F C00U 122.1(2) . . ?
C00R C00F C00K 117.0(2) . . ?
C00R C00F C00U 120.9(2) . . ?
C00H C00G C00O 122.24(18) . . ?
C00P C00G C00H 119.2(2) . . ?
C00P C00G C00O 118.6(2) . . ?
O2 C00H C00G 120.40(18) . . ?
O2 C00H C00N 120.81(19) . . ?
O2 C00H Li1 45.54(11) . . ?
C00G C00H Li1 88.78(15) . . ?
C00N C00H C00G 118.77(19) . . ?
C00N C00H Li1 135.80(17) . . ?
C00C C00I C00L 123.05(18) . . ?
C00K C00I C00C 119.14(19) . . ?
C00K C00I C00L 117.81(18) . . ?
N2 C00J C00D 109.77(17) . . ?
N2 C00J H00C 109.7 . . ?
N2 C00J H00D 109.7 . . ?
N2 C00J Li1 47.40(12) . . ?
C00D C00J H00C 109.7 . . ?
C00D C00J H00D 109.7 . . ?
C00D C00J Li1 74.26(13) . . ?
H00C C00J H00D 108.2 . . ?
Li1 C00J H00C 94.0 . . ?
Li1 C00J H00D 153.6 . . ?
C00F C00K C00I 122.7(2) . . ?
C00F C00K H00K 118.6 . . ?
C00I C00K H00K 118.6 . . ?
N1 C00L C00I 113.22(16) . . ?
N1 C00L H00E 108.9 . . ?
N1 C00L H00F 108.9 . . ?
C00I C00L H00E 108.9 . . ?
C00I C00L H00F 108.9 . . ?
H00E C00L H00F 107.7 . . ?
Si1 C00M H00G 109.5 . . ?
Si1 C00M H00H 109.5 . . ?
Si1 C00M H00I 109.5 . . ?
H00G C00M H00H 109.5 . . ?
H00G C00M H00I 109.5 . . ?
H00H C00M H00I 109.5 . . ?
C00H C00N C010 121.73(19) . . ?
C014 C00N C00H 119.4(2) . . ?
C014 C00N C010 118.9(2) . . ?
N2 C00O C00G 112.88(17) . . ?
N2 C00O H00J 109.0 . . ?
N2 C00O H00L 109.0 . . ?
C00G C00O H00J 109.0 . . ?
C00G C00O H00L 109.0 . . ?
H00J C00O H00L 107.8 . . ?
C00G C00P H00P 118.6 . . ?
C00S C00P C00G 122.7(2) . . ?
C00S C00P H00P 118.6 . . ?
N2 C00Q H00Q 106.3 . . ?
N2 C00Q C00Y 112.07(17) . . ?
N2 C00Q C01B 115.5(2) . . ?
C00Y C00Q H00Q 106.3 . . ?
C00Y C00Q C01B 109.8(2) . . ?
C01B C00Q H00Q 106.3 . . ?
C00E C00R H00R 118.5 . . ?
C00F C00R C00E 123.0(2) . . ?
C00F C00R H00R 118.5 . . ?
C00P C00S C00W 121.4(2) . . ?
C014 C00S C00P 116.8(2) . . ?
C014 C00S C00W 121.8(2) . . ?
N1 C00T H00T 106.6 . . ?
N1 C00T C00X 111.72(17) . . ?
N1 C00T C00Z 115.3(2) . . ?
C00X C00T H00T 106.6 . . ?
C00X C00T C00Z 109.63(19) . . ?
C00Z C00T H00T 106.6 . . ?
C00F C00U H00M 109.5 . . ?
C00F C00U H00N 109.5 . . ?
C00F C00U H00O 109.5 . . ?
H00M C00U H00N 109.5 . . ?
H00M C00U H00O 109.5 . . ?
H00N C00U H00O 109.5 . . ?
C00E C00V H00S 109.5 . . ?
C00E C00V H00U 109.5 . . ?
C00E C00V H00V 109.5 . . ?
H00S C00V H00U 109.5 . . ?
H00S C00V H00V 109.5 . . ?
H00U C00V H00V 109.5 . . ?
C00S C00W H00W 109.5 . . ?
C00S C00W H00X 109.5 . . ?
C00S C00W H00Y 109.5 . . ?
H00W C00W H00X 109.5 . . ?
H00W C00W H00Y 109.5 . . ?
H00X C00W H00Y 109.5 . . ?
C00T C00X H00Z 109.6 . . ?
C00T C00X H 109.6 . . ?
C00T C00X C01F 110.2(2) . . ?
H00Z C00X H 108.1 . . ?
C01F C00X H00Z 109.6 . . ?
C01F C00X H 109.6 . . ?
C00Q C00Y H00 109.5 . . ?
C00Q C00Y HA 109.5 . . ?
C00Q C00Y C01C 110.8(2) . . ?
H00 C00Y HA 108.1 . . ?
C01C C00Y H00 109.5 . . ?
C01C C00Y HA 109.5 . . ?
C00T C00Z H1 109.6 . . ?
C00T C00Z HB 109.6 . . ?
H1 C00Z HB 108.1 . . ?
C01E C00Z C00T 110.3(2) . . ?
C01E C00Z H1 109.6 . . ?
C01E C00Z HB 109.6 . . ?
C00N C010 H01A 109.5 . . ?
C00N C010 H01B 109.5 . . ?
C00N C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
Si3 C011 H01D 109.5 . . ?
Si3 C011 H01E 109.5 . . ?
Si3 C011 H01F 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
Si2 C012 H01G 109.5 . . ?
Si2 C012 H01H 109.5 . . ?
Si2 C012 H01I 109.5 . . ?
H01G C012 H01H 109.5 . . ?
H01G C012 H01I 109.5 . . ?
H01H C012 H01I 109.5 . . ?
Si4 C013 H01J 109.5 . . ?
Si4 C013 H01K 109.5 . . ?
Si4 C013 H01L 109.5 . . ?
H01J C013 H01K 109.5 . . ?
H01J C013 H01L 109.5 . . ?
H01K C013 H01L 109.5 . . ?
C00N C014 H014 118.5 . . ?
C00S C014 C00N 123.1(2) . . ?
C00S C014 H014 118.5 . . ?
Si2 C015 H01M 109.5 . . ?
Si2 C015 H01N 109.5 . . ?
Si2 C015 H01O 109.5 . . ?
H01M C015 H01N 109.5 . . ?
H01M C015 H01O 109.5 . . ?
H01N C015 H01O 109.5 . . ?
Si2 C016 H01P 109.5 . . ?
Si2 C016 H01Q 109.5 . . ?
Si2 C016 H01R 109.5 . . ?
H01P C016 H01Q 109.5 . . ?
H01P C016 H01R 109.5 . . ?
H01Q C016 H01R 109.5 . . ?
Si4 C017 H01S 109.5 . . ?
Si4 C017 H01T 109.5 . . ?
Si4 C017 H01U 109.5 . . ?
H01S C017 H01T 109.5 . . ?
H01S C017 H01U 109.5 . . ?
H01T C017 H01U 109.5 . . ?
Si3 C018 H01V 109.5 . . ?
Si3 C018 H01W 109.5 . . ?
Si3 C018 H01X 109.5 . . ?
H01V C018 H01W 109.5 . . ?
H01V C018 H01X 109.5 . . ?
H01W C018 H01X 109.5 . . ?
Si3 C019 H01Y 109.5 . . ?
Si3 C019 HC 109.5 . . ?
Si3 C019 HD 109.5 . . ?
H01Y C019 HC 109.5 . . ?
H01Y C019 HD 109.5 . . ?
HC C019 HD 109.5 . . ?
H01Z C01A HE 108.0 . . ?
C01E C01A H01Z 109.4 . . ?
C01E C01A HE 109.4 . . ?
C01E C01A C01F 111.3(2) . . ?
C01F C01A H01Z 109.4 . . ?
C01F C01A HE 109.4 . . ?
C00Q C01B H01 109.7 . . ?
C00Q C01B HF 109.7 . . ?
H01 C01B HF 108.2 . . ?
C01H C01B C00Q 109.8(2) . . ?
C01H C01B H01 109.7 . . ?
C01H C01B HF 109.7 . . ?
C00Y C01C H2 109.6 . . ?
C00Y C01C HG 109.6 . . ?
H2 C01C HG 108.1 . . ?
C01J C01C C00Y 110.4(2) . . ?
C01J C01C H2 109.6 . . ?
C01J C01C HG 109.6 . . ?
Si4 C01D H3 109.5 . . ?
Si4 C01D HH 109.5 . . ?
Si4 C01D HI 109.5 . . ?
H3 C01D HH 109.5 . . ?
H3 C01D HI 109.5 . . ?
HH C01D HI 109.5 . . ?
C00Z C01E H4 109.2 . . ?
C00Z C01E HJ 109.2 . . ?
C01A C01E C00Z 111.9(2) . . ?
C01A C01E H4 109.2 . . ?
C01A C01E HJ 109.2 . . ?
H4 C01E HJ 107.9 . . ?
C00X C01F H5 109.4 . . ?
C00X C01F HK 109.4 . . ?
C01A C01F C00X 111.2(2) . . ?
C01A C01F H5 109.4 . . ?
C01A C01F HK 109.4 . . ?
H5 C01F HK 108.0 . . ?
Si1 C01G H6 109.5 . . ?
Si1 C01G HL 109.5 . . ?
Si1 C01G HM 109.5 . . ?
H6 C01G HL 109.5 . . ?
H6 C01G HM 109.5 . . ?
HL C01G HM 109.5 . . ?
C01B C01H H7 109.1 . . ?
C01B C01H HN 109.1 . . ?
H7 C01H HN 107.9 . . ?
C01J C01H C01B 112.3(3) . . ?
C01J C01H H7 109.1 . . ?
C01J C01H HN 109.1 . . ?
Si1 C01I H8 109.5 . . ?
Si1 C01I HO 109.5 . . ?
Si1 C01I HP 109.5 . . ?
H8 C01I HO 109.5 . . ?
H8 C01I HP 109.5 . . ?
HO C01I HP 109.5 . . ?
C01C C01J H9 109.4 . . ?
C01C C01J HQ 109.4 . . ?
C01H C01J C01C 111.0(2) . . ?
C01H C01J H9 109.4 . . ?
C01H C01J HQ 109.4 . . ?
H9 C01J HQ 108.0 . . ?
O2 Li1 Y1 48.75(9) . . ?
O2 Li1 N2 104.97(17) . . ?
O2 Li1 N1 133.8(2) . . ?
O2 Li1 C00C 127.69(17) . . ?
O2 Li1 C00D 142.57(18) . . ?
O2 Li1 C00H 30.65(8) . . ?
O2 Li1 C00J 117.48(16) . . ?
O1 Li1 Y1 48.98(9) . . ?
O1 Li1 O2 97.71(17) . . ?
O1 Li1 N2 130.2(2) . . ?
O1 Li1 N1 105.38(17) . . ?
O1 Li1 C00C 30.72(8) . . ?
O1 Li1 C00D 118.58(17) . . ?
O1 Li1 C00H 128.05(18) . . ?
O1 Li1 C00J 142.66(19) . . ?
N2 Li1 Y1 134.49(16) . . ?
N2 Li1 C00C 108.16(16) . . ?
N2 Li1 C00D 59.22(11) . . ?
N2 Li1 C00H 85.43(14) . . ?
N2 Li1 C00J 32.06(8) . . ?
N1 Li1 Y1 135.64(16) . . ?
N1 Li1 N2 89.83(15) . . ?
N1 Li1 C00C 85.62(14) . . ?
N1 Li1 C00D 31.36(8) . . ?
N1 Li1 C00H 111.83(16) . . ?
N1 Li1 C00J 59.43(11) . . ?
C00C Li1 Y1 79.37(10) . . ?
C00C Li1 C00D 89.57(13) . . ?
C00C Li1 C00H 158.35(16) . . ?
C00C Li1 C00J 112.11(14) . . ?
C00D Li1 Y1 164.59(15) . . ?
C00H Li1 Y1 79.12(10) . . ?
C00H Li1 C00D 112.03(14) . . ?
C00H Li1 C00J 88.45(12) . . ?
C00J Li1 Y1 163.42(15) . . ?
C00J Li1 C00D 31.99(7) . . ?

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 Si3 N4 Si4 -179.18(19) . . . . ?
Y1 Si2 N3 Si1 -177.71(18) . . . . ?
Y1 O2 C00H C00G -162.2(4) . . . . ?
Y1 O2 C00H C00N 19.6(6) . . . . ?
Y1 O2 C00H Li1 145.4(5) . . . . ?
Y1 O1 C00C C00E 17.6(6) . . . . ?
Y1 O1 C00C C00I -164.1(3) . . . . ?
Y1 O1 C00C Li1 143.9(5) . . . . ?
Y1 O1 Li1 O2 -1.63(14) . . . . ?
Y1 O1 Li1 N2 -118.7(2) . . . . ?
Y1 O1 Li1 N1 138.04(15) . . . . ?
Y1 O1 Li1 C00C -170.14(14) . . . . ?
Y1 O1 Li1 C00D 168.86(16) . . . . ?
Y1 O1 Li1 C00H 3.2(2) . . . . ?
Y1 O1 Li1 C00J -162.6(3) . . . . ?
O2 C00H C00N C010 -3.8(3) . . . . ?
O2 C00H C00N C014 176.12(19) . . . . ?
O1 C00C C00E C00R 176.31(19) . . . . ?
O1 C00C C00E C00V -3.3(3) . . . . ?
O1 C00C C00I C00K -176.98(18) . . . . ?
O1 C00C C00I C00L 2.6(3) . . . . ?
N2 C00Q C00Y C01C -171.33(19) . . . . ?
N2 C00Q C01B C01H 174.6(2) . . . . ?
N1 C00D C00J N2 -60.9(2) . . . . ?
N1 C00D C00J Li1 -28.97(16) . . . . ?
N1 C00T C00X C01F -171.90(18) . . . . ?
N1 C00T C00Z C01E 174.7(2) . . . . ?
C00C O1 Li1 Y1 170.14(14) . . . . ?
C00C O1 Li1 O2 168.51(15) . . . . ?
C00C O1 Li1 N2 51.4(3) . . . . ?
C00C O1 Li1 N1 -51.8(2) . . . . ?
C00C O1 Li1 C00D -21.0(2) . . . . ?
C00C O1 Li1 C00H 173.35(19) . . . . ?
C00C O1 Li1 C00J 7.6(3) . . . . ?
C00C C00E C00R C00F 0.9(4) . . . . ?
C00C C00I C00K C00F 0.5(3) . . . . ?
C00C C00I C00L N1 -65.1(3) . . . . ?
C00D N1 C00L C00I -63.9(2) . . . . ?
C00D N1 C00T C00X 165.02(17) . . . . ?
C00D N1 C00T C00Z -69.0(2) . . . . ?
C00E C00C C00I C00K 1.4(3) . . . . ?
C00E C00C C00I C00L -178.97(19) . . . . ?
C00G C00H C00N C010 178.0(2) . . . . ?
C00G C00H C00N C014 -2.1(3) . . . . ?
C00G C00P C00S C00W 178.0(2) . . . . ?
C00G C00P C00S C014 -1.7(3) . . . . ?
C00H C00G C00O N2 -68.5(3) . . . . ?
C00H C00G C00P C00S 0.5(3) . . . . ?
C00H C00N C014 C00S 0.9(3) . . . . ?
C00I C00C C00E C00R -2.1(3) . . . . ?
C00I C00C C00E C00V 178.3(2) . . . . ?
C00J N2 C00O C00G -59.0(2) . . . . ?
C00J N2 C00Q C00Y 170.41(18) . . . . ?
C00J N2 C00Q C01B -62.8(2) . . . . ?
C00K C00F C00R C00E 1.0(3) . . . . ?
C00K C00I C00L N1 114.6(2) . . . . ?
C00L N1 C00D C00J 149.73(18) . . . . ?
C00L N1 C00D Li1 109.99(19) . . . . ?
C00L N1 C00T C00X -68.3(2) . . . . ?
C00L N1 C00T C00Z 57.7(2) . . . . ?
C00L C00I C00K C00F -179.1(2) . . . . ?
C00M Si1 N3 Y1 -10.54(15) . . . . ?
C00M Si1 N3 Si2 166.92(12) . . . . ?
C00O N2 C00J C00D 151.76(18) . . . . ?
C00O N2 C00J Li1 107.97(19) . . . . ?
C00O N2 C00Q C00Y -62.0(2) . . . . ?
C00O N2 C00Q C01B 64.8(2) . . . . ?
C00O C00G C00H O2 3.5(3) . . . . ?
C00O C00G C00H C00N -178.30(19) . . . . ?
C00O C00G C00H Li1 38.0(2) . . . . ?
C00O C00G C00P C00S -179.8(2) . . . . ?
C00P C00G C00H O2 -176.75(18) . . . . ?
C00P C00G C00H C00N 1.4(3) . . . . ?
C00P C00G C00H Li1 -142.31(19) . . . . ?
C00P C00G C00O N2 111.7(2) . . . . ?
C00P C00S C014 C00N 1.0(3) . . . . ?
C00Q N2 C00J C00D -79.6(2) . . . . ?
C00Q N2 C00J Li1 -123.4(2) . . . . ?
C00Q N2 C00O C00G 173.45(17) . . . . ?
C00Q C00Y C01C C01J -57.6(3) . . . . ?
C00Q C01B C01H C01J 56.5(3) . . . . ?
C00R C00F C00K C00I -1.7(3) . . . . ?
C00T N1 C00D C00J -82.8(2) . . . . ?
C00T N1 C00D Li1 -122.6(2) . . . . ?
C00T N1 C00L C00I 169.60(17) . . . . ?
C00T C00X C01F C01A -57.4(3) . . . . ?
C00T C00Z C01E C01A 56.3(3) . . . . ?
C00U C00F C00K C00I 177.3(2) . . . . ?
C00U C00F C00R C00E -178.0(2) . . . . ?
C00V C00E C00R C00F -179.5(2) . . . . ?
C00W C00S C014 C00N -178.6(2) . . . . ?
C00X C00T C00Z C01E -58.3(3) . . . . ?
C00Y C00Q C01B C01H -57.5(3) . . . . ?
C00Y C01C C01J C01H 55.2(3) . . . . ?
C00Z C00T C00X C01F 59.1(2) . . . . ?
C010 C00N C014 C00S -179.2(2) . . . . ?
C011 Si3 N4 Y1 -7.70(14) . . . . ?
C011 Si3 N4 Si4 173.13(13) . . . . ?
C012 Si2 N3 Y1 108.64(13) . . . . ?
C012 Si2 N3 Si1 -69.07(16) . . . . ?
C013 Si4 N4 Y1 -135.93(14) . . . . ?
C013 Si4 N4 Si3 43.15(17) . . . . ?
C015 Si2 N3 Y1 -130.09(12) . . . . ?
C015 Si2 N3 Si1 52.20(16) . . . . ?
C016 Si2 N3 Y1 -8.99(14) . . . . ?
C016 Si2 N3 Si1 173.31(12) . . . . ?
C017 Si4 N4 Y1 -16.50(17) . . . . ?
C017 Si4 N4 Si3 162.58(14) . . . . ?
C018 Si3 N4 Y1 109.96(12) . . . . ?
C018 Si3 N4 Si4 -69.22(16) . . . . ?
C019 Si3 N4 Y1 -128.76(11) . . . . ?
C019 Si3 N4 Si4 52.06(16) . . . . ?
C01B C00Q C00Y C01C 58.9(3) . . . . ?
C01B C01H C01J C01C -55.5(3) . . . . ?
C01D Si4 N4 Y1 103.73(14) . . . . ?
C01D Si4 N4 Si3 -77.19(16) . . . . ?
C01E C01A C01F C00X 54.8(3) . . . . ?
C01F C01A C01E C00Z -54.3(3) . . . . ?
C01G Si1 N3 Y1 108.35(14) . . . . ?
C01G Si1 N3 Si2 -74.18(16) . . . . ?
C01I Si1 N3 Y1 -129.81(15) . . . . ?
C01I Si1 N3 Si2 47.66(18) . . . . ?
Li1 O2 C00H C00G 52.4(2) . . . . ?
Li1 O2 C00H C00N -125.8(2) . . . . ?
Li1 O1 C00C C00E -126.3(2) . . . . ?
Li1 O1 C00C C00I 52.0(2) . . . . ?
Li1 N2 C00J C00D 43.8(2) . . . . ?
Li1 N2 C00O C00G 47.8(2) . . . . ?
Li1 N2 C00Q C00Y 56.1(2) . . . . ?
Li1 N2 C00Q C01B -177.08(19) . . . . ?
Li1 N1 C00D C00J 39.7(2) . . . . ?
Li1 N1 C00L C00I 45.1(2) . . . . ?
Li1 N1 C00T C00X 50.0(2) . . . . ?
Li1 N1 C00T C00Z 175.99(19) . . . . ?
Li1 C00C C00E C00R 121.0(2) . . . . ?
Li1 C00C C00E C00V -58.6(3) . . . . ?
Li1 C00C C00I C00K -142.94(19) . . . . ?
Li1 C00C C00I C00L 36.7(2) . . . . ?
Li1 C00D C00J N2 -31.96(16) . . . . ?
Li1 C00H C00N C010 -60.0(3) . . . . ?
Li1 C00H C00N C014 119.9(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 217.1 89.6 '50 toluene'
2 0.167 0.764 0.094 7.3 0.0 ?
3 0.217 0.882 0.950 10.4 0.0 ?
4 0.339 0.376 0.832 40.1 6.0 ?
5 0.661 0.624 0.168 40.1 6.0 ?
6 0.783 0.118 0.050 10.4 0.0 ?
7 0.833 0.236 0.906 7.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'multi screen'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_b210304a_0ma
_database_code_depnum_ccdc_archive 'CCDC 2128630'
loop_
_audit_author_name
_audit_author_address
Nadia
;Soochow university
China
;
_audit_update_record             
;
2021-12-14 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
_audit_creation_date             2021-04-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H82 Li N4 Nd O2 Si4, 0.5[C7H8]'
_chemical_formula_sum            'C44 H82 Li N4 Nd O2 Si4'
_chemical_formula_weight         962.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   12.118(2)
_cell_length_b                   24.770(5)
_cell_length_c                   18.258(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.962(5)
_cell_angle_gamma                90
_cell_volume                     5450.5(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9520
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.08
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.814
_shelx_estimated_absorpt_T_min   0.739
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1372 before and 0.0757 after correction.
The Ratio of minimum to maximum transmission is 0.7891.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2036
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1489
_diffrn_reflns_av_unetI/netI     0.0905
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            142296
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_min         2.243
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8125
_reflns_number_total             12480
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.345
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         12480
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0630
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0837P)²+19.7297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1833
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C00V-Li1
 4 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C00L(H00L), C00M(H00M)
3.b Secondary CH2 refined with riding coordinates:
 C00D(H00A,H00B), C00I(H00C,H00D), C00J(H00F,H00G), C00P(H00H,H00I), C00Q(H00J,
 H00K), C00U(H00R,H00T), C00V(H00U,H00V), C00Z(H00,HC), C011(H01A,H01B),
 C014(H01I,H01J), C016(H01N,H01O), C01B(H01Z,HF), C01D(H1,HI), C01F(H3,HL)
3.c Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00N(H00N), C00S(H00S), C00W(H00W)
3.d Idealised Me refined as rotating group:
 C00R(H00O,H00P,H00Q), C00X(H00X,H00Y,H), C00Y(H00Z,HA,HB), C012(H01C,H01D,
 H01E), C013(H01F,H01G,H01H), C015(H01K,H01L,H01M), C017(H01P,H01Q,H01R),
 C018(H01S,H01T,H01U), C019(H01V,H01W,H01X), C01A(H01Y,HD,HE), C01C(H01,HG,HH),
 C01E(H2,HJ,HK), C01G(H4,HM,HN), C01H(H5,HO,HP), C01I(H6,HQ,HR), C01J(H7,HS,HT)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Nd1 Nd 0.37159(3) 0.39901(2) 0.67666(2) 0.02500(11) Uani 1 1 d . . . . .
Si1 Si 0.14333(15) 0.47921(7) 0.61459(10) 0.0347(4) Uani 1 1 d . . . . .
Si2 Si 0.19007(15) 0.46736(8) 0.77845(11) 0.0370(4) Uani 1 1 d . . . . .
Si3 Si 0.56761(15) 0.49189(7) 0.73145(12) 0.0405(5) Uani 1 1 d . . . . .
Si4 Si 0.59728(16) 0.38839(8) 0.81778(11) 0.0410(5) Uani 1 1 d . . . . .
O2 O 0.3084(3) 0.31201(16) 0.6787(2) 0.0276(9) Uani 1 1 d . . . . .
O1 O 0.4194(3) 0.36871(16) 0.5663(2) 0.0262(9) Uani 1 1 d . . . . .
N1 N 0.4330(4) 0.22353(19) 0.5949(3) 0.0243(10) Uani 1 1 d . . . . .
N4 N 0.2207(4) 0.4540(2) 0.6913(3) 0.0289(11) Uani 1 1 d . . . . .
N3 N 0.5289(4) 0.4276(2) 0.7504(3) 0.0270(11) Uani 1 1 d . . . . .
N2 N 0.2778(4) 0.2768(2) 0.4829(3) 0.0259(11) Uani 1 1 d . . . . .
C00C C 0.5888(5) 0.3738(2) 0.5098(3) 0.0262(13) Uani 1 1 d . . . . .
C00D C 0.3026(5) 0.3218(3) 0.4338(3) 0.0290(13) Uani 1 1 d . . . . .
H00A H 0.258689 0.353066 0.444570 0.035 Uiso 1 1 calc R U . . .
H00B H 0.281143 0.311467 0.383101 0.035 Uiso 1 1 calc R U . . .
C00E C 0.6465(5) 0.3625(2) 0.4496(3) 0.0309(14) Uani 1 1 d . . . . .
H00E H 0.721625 0.371015 0.452575 0.037 Uiso 1 1 calc R U . . .
C00F C 0.4235(5) 0.3370(2) 0.4425(3) 0.0257(13) Uani 1 1 d . . . . .
C00G C 0.4767(5) 0.3605(2) 0.5068(3) 0.0247(12) Uani 1 1 d . . . . .
C00H C 0.2491(4) 0.2676(2) 0.6921(3) 0.0229(12) Uani 1 1 d . . . . .
C00I C 0.4132(5) 0.2072(3) 0.6706(3) 0.0303(14) Uani 1 1 d . . . . .
H00C H 0.462013 0.227758 0.705691 0.036 Uiso 1 1 calc R U . . .
H00D H 0.431964 0.169316 0.677434 0.036 Uiso 1 1 calc R U . . .
C00J C 0.0946(5) 0.3129(3) 0.5122(3) 0.0311(14) Uani 1 1 d . . . . .
H00F H 0.130071 0.322457 0.560474 0.037 Uiso 1 1 calc R U . . .
H00G H 0.097146 0.344067 0.480291 0.037 Uiso 1 1 calc R U . . .
C00K C 0.2929(5) 0.2158(2) 0.6872(3) 0.0279(13) Uani 1 1 d . . . . .
C00L C 0.1565(5) 0.2661(2) 0.4812(3) 0.0276(13) Uani 1 1 d . . . . .
H00L H 0.148442 0.235215 0.513714 0.033 Uiso 1 1 calc R U . . .
C00M C 0.5523(5) 0.2206(2) 0.5834(3) 0.0290(13) Uani 1 1 d . . . . .
H00M H 0.558033 0.231388 0.532323 0.035 Uiso 1 1 calc R U . . .
C00N C 0.4846(5) 0.3272(2) 0.3830(3) 0.0288(13) Uani 1 1 d . . . . .
H00N H 0.448551 0.312244 0.340293 0.035 Uiso 1 1 calc R U . . .
C00O C 0.5971(5) 0.3390(3) 0.3850(3) 0.0305(14) Uani 1 1 d . . . . .
C00P C 0.3625(5) 0.1939(2) 0.5381(3) 0.0302(14) Uani 1 1 d . . . . .
H00H H 0.292861 0.184725 0.556841 0.036 Uiso 1 1 calc R U . . .
H00I H 0.399028 0.160541 0.526737 0.036 Uiso 1 1 calc R U . . .
C00Q C 0.6204(5) 0.2611(3) 0.6320(4) 0.0337(15) Uani 1 1 d . . . . .
H00J H 0.588094 0.296745 0.624659 0.040 Uiso 1 1 calc R U . . .
H00K H 0.618338 0.251359 0.683335 0.040 Uiso 1 1 calc R U . . .
C00R C 0.6481(5) 0.4019(3) 0.5757(3) 0.0327(14) Uani 1 1 d . . . . .
H00O H 0.726787 0.399522 0.573622 0.049 Uiso 1 1 calc R U . . .
H00P H 0.629000 0.384919 0.619921 0.049 Uiso 1 1 calc R U . . .
H00Q H 0.626287 0.439168 0.575546 0.049 Uiso 1 1 calc R U . . .
C00S C 0.2309(5) 0.1706(3) 0.6984(4) 0.0338(15) Uani 1 1 d . . . . .
H00S H 0.262620 0.136613 0.694910 0.041 Uiso 1 1 calc R U . . .
C00T C 0.1388(5) 0.2723(2) 0.7084(3) 0.0269(13) Uani 1 1 d . . . . .
C00U C -0.0248(5) 0.2974(3) 0.5180(4) 0.0431(17) Uani 1 1 d . . . . .
H00R H -0.026738 0.268209 0.553315 0.052 Uiso 1 1 calc R U . . .
H00T H -0.063418 0.327991 0.536433 0.052 Uiso 1 1 calc R U . . .
C00V C 0.3392(5) 0.2275(2) 0.4677(3) 0.0307(14) Uani 1 1 d D . . . .
H00U H 0.408645 0.237087 0.449104 0.037 Uiso 1 1 calc R U . . .
H00V H 0.295948 0.206271 0.430338 0.037 Uiso 1 1 calc R U . . .
C00W C 0.0789(5) 0.2260(3) 0.7193(4) 0.0333(15) Uani 1 1 d . . . . .
H00W H 0.006020 0.229655 0.730224 0.040 Uiso 1 1 calc R U . . .
C00X C 0.2716(7) 0.4195(4) 0.8427(4) 0.057(2) Uani 1 1 d . . . . .
H00X H 0.255623 0.383030 0.827187 0.085 Uiso 1 1 calc R U . . .
H00Y H 0.251402 0.424472 0.891731 0.085 Uiso 1 1 calc R U . . .
H H 0.349405 0.426442 0.842094 0.085 Uiso 1 1 calc R U . . .
C00Y C 0.0043(6) 0.4468(3) 0.5956(4) 0.0503(19) Uani 1 1 d . . . . .
H00Z H 0.012696 0.408283 0.596048 0.075 Uiso 1 1 calc R U . . .
HA H -0.029367 0.458145 0.548143 0.075 Uiso 1 1 calc R U . . .
HB H -0.041921 0.457379 0.632733 0.075 Uiso 1 1 calc R U . . .
C00Z C 0.6048(5) 0.1646(3) 0.5931(4) 0.0365(15) Uani 1 1 d . . . . .
H00 H 0.562394 0.139006 0.561335 0.044 Uiso 1 1 calc R U . . .
HC H 0.603689 0.152816 0.643632 0.044 Uiso 1 1 calc R U . . .
C010 C 0.1219(5) 0.1748(3) 0.7148(4) 0.0374(16) Uani 1 1 d . . . . .
C011 C 0.7400(5) 0.2623(3) 0.6142(4) 0.0401(16) Uani 1 1 d . . . . .
H01A H 0.782138 0.287389 0.646870 0.048 Uiso 1 1 calc R U . . .
H01B H 0.742567 0.274731 0.564024 0.048 Uiso 1 1 calc R U . . .
C012 C 0.6616(6) 0.3272(3) 0.3203(4) 0.0445(18) Uani 1 1 d . . . . .
H01C H 0.652594 0.356473 0.285760 0.067 Uiso 1 1 calc R U . . .
H01D H 0.634448 0.294449 0.296686 0.067 Uiso 1 1 calc R U . . .
H01E H 0.738819 0.323076 0.337310 0.067 Uiso 1 1 calc R U . . .
C013 C 0.0864(6) 0.3262(3) 0.7170(4) 0.0394(16) Uani 1 1 d . . . . .
H01F H 0.097014 0.336997 0.767762 0.059 Uiso 1 1 calc R U . . .
H01G H 0.008474 0.324059 0.701256 0.059 Uiso 1 1 calc R U . . .
H01H H 0.120192 0.352346 0.687478 0.059 Uiso 1 1 calc R U . . .
C014 C 0.0992(5) 0.2505(3) 0.4057(4) 0.0470(19) Uani 1 1 d . . . . .
H01I H 0.137641 0.220208 0.386254 0.056 Uiso 1 1 calc R U . . .
H01J H 0.102261 0.280608 0.371925 0.056 Uiso 1 1 calc R U . . .
C015 C 0.2185(7) 0.4674(3) 0.5322(4) 0.052(2) Uani 1 1 d . . . . .
H01K H 0.283099 0.490063 0.534791 0.077 Uiso 1 1 calc R U . . .
H01L H 0.170619 0.475830 0.488478 0.077 Uiso 1 1 calc R U . . .
H01M H 0.240675 0.430239 0.530835 0.077 Uiso 1 1 calc R U . . .
C016 C 0.7247(6) 0.1664(3) 0.5736(4) 0.0459(18) Uani 1 1 d . . . . .
H01N H 0.757643 0.130823 0.579680 0.055 Uiso 1 1 calc R U . . .
H01O H 0.725528 0.177045 0.522508 0.055 Uiso 1 1 calc R U . . .
C017 C 0.5178(7) 0.3242(3) 0.8269(5) 0.057(2) Uani 1 1 d . . . . .
H01P H 0.444109 0.332628 0.838175 0.085 Uiso 1 1 calc R U . . .
H01Q H 0.554641 0.302696 0.865790 0.085 Uiso 1 1 calc R U . . .
H01R H 0.514032 0.304512 0.781457 0.085 Uiso 1 1 calc R U . . .
C018 C 0.1157(7) 0.5537(3) 0.6198(4) 0.051(2) Uani 1 1 d . . . . .
H01S H 0.066485 0.560404 0.656703 0.076 Uiso 1 1 calc R U . . .
H01T H 0.082211 0.566189 0.572916 0.076 Uiso 1 1 calc R U . . .
H01U H 0.184376 0.572433 0.632425 0.076 Uiso 1 1 calc R U . . .
C019 C 0.7171(6) 0.5005(3) 0.7159(5) 0.057(2) Uani 1 1 d . . . . .
H01V H 0.762535 0.497642 0.762073 0.085 Uiso 1 1 calc R U . . .
H01W H 0.727583 0.535375 0.694706 0.085 Uiso 1 1 calc R U . . .
H01X H 0.737869 0.472950 0.683009 0.085 Uiso 1 1 calc R U . . .
C01A C 0.4794(6) 0.5142(3) 0.6472(5) 0.058(2) Uani 1 1 d . . . . .
H01Y H 0.487314 0.489161 0.607870 0.087 Uiso 1 1 calc R U . . .
HD H 0.502359 0.549442 0.633107 0.087 Uiso 1 1 calc R U . . .
HE H 0.403223 0.515350 0.657109 0.087 Uiso 1 1 calc R U . . .
C01B C -0.0841(5) 0.2799(3) 0.4462(4) 0.0479(19) Uani 1 1 d . . . . .
H01Z H -0.092157 0.310501 0.412870 0.057 Uiso 1 1 calc R U . . .
HF H -0.157780 0.267269 0.453887 0.057 Uiso 1 1 calc R U . . .
C01C C 0.0392(6) 0.4605(3) 0.7926(5) 0.053(2) Uani 1 1 d . . . . .
H01 H -0.003292 0.486637 0.762817 0.080 Uiso 1 1 calc R U . . .
HG H 0.029821 0.466479 0.843500 0.080 Uiso 1 1 calc R U . . .
HH H 0.014032 0.424840 0.778595 0.080 Uiso 1 1 calc R U . . .
C01D C 0.7920(5) 0.2063(3) 0.6228(4) 0.0440(18) Uani 1 1 d . . . . .
H1 H 0.867506 0.207542 0.609741 0.053 Uiso 1 1 calc R U . . .
HI H 0.794248 0.194822 0.673757 0.053 Uiso 1 1 calc R U . . .
C01E C 0.7393(7) 0.3679(4) 0.8003(6) 0.074(3) Uani 1 1 d . . . . .
H2 H 0.740718 0.360368 0.748863 0.110 Uiso 1 1 calc R U . . .
HJ H 0.760355 0.336100 0.828450 0.110 Uiso 1 1 calc R U . . .
HK H 0.790258 0.396574 0.814649 0.110 Uiso 1 1 calc R U . . .
C01F C -0.0217(5) 0.2353(3) 0.4117(5) 0.054(2) Uani 1 1 d . . . . .
H3 H -0.057959 0.227502 0.362912 0.064 Uiso 1 1 calc R U . . .
HL H -0.024180 0.202820 0.441154 0.064 Uiso 1 1 calc R U . . .
C01G C 0.5441(8) 0.5420(4) 0.8049(7) 0.089(4) Uani 1 1 d . . . . .
H4 H 0.541802 0.577768 0.784399 0.134 Uiso 1 1 calc R U . . .
HM H 0.603473 0.539710 0.843871 0.134 Uiso 1 1 calc R U . . .
HN H 0.474933 0.534368 0.824031 0.134 Uiso 1 1 calc R U . . .
C01H C 0.0545(7) 0.1252(3) 0.7297(5) 0.060(2) Uani 1 1 d . . . . .
H5 H 0.064238 0.098159 0.693148 0.091 Uiso 1 1 calc R U . . .
HO H -0.022531 0.134703 0.727587 0.091 Uiso 1 1 calc R U . . .
HP H 0.079117 0.111177 0.777624 0.091 Uiso 1 1 calc R U . . .
C01I C 0.2295(7) 0.5374(3) 0.8114(5) 0.061(2) Uani 1 1 d . . . . .
H6 H 0.304380 0.544848 0.801798 0.092 Uiso 1 1 calc R U . . .
HQ H 0.223826 0.539861 0.863321 0.092 Uiso 1 1 calc R U . . .
HR H 0.180356 0.563121 0.785805 0.092 Uiso 1 1 calc R U . . .
C01J C 0.6081(9) 0.4226(5) 0.9096(5) 0.085(3) Uani 1 1 d . . . . .
H7 H 0.652774 0.454548 0.908027 0.128 Uiso 1 1 calc R U . . .
HS H 0.641798 0.398542 0.946599 0.128 Uiso 1 1 calc R U . . .
HT H 0.535314 0.432405 0.921338 0.128 Uiso 1 1 calc R U . . .
Li1 Li 0.3676(17) 0.3340(9) 0.6307(11) 1.25(12) Uani 1 1 d 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
Nd1 Si2 3.4653(19) . ?
Nd1 Si3 3.3827(19) . ?
Nd1 O2 2.288(4) . ?
Nd1 O1 2.282(4) . ?
Nd1 N4 2.317(5) . ?
Nd1 N3 2.326(5) . ?
Nd1 Li1 1.81(2) . ?
Si1 N4 1.720(5) . ?
Si1 C00Y 1.866(7) . ?
Si1 C015 1.861(8) . ?
Si1 C018 1.878(7) . ?
Si2 N4 1.704(5) . ?
Si2 C00X 1.875(8) . ?
Si2 C01C 1.880(7) . ?
Si2 C01I 1.881(8) . ?
Si3 N3 1.707(5) . ?
Si3 C019 1.875(8) . ?
Si3 C01A 1.863(8) . ?
Si3 C01G 1.871(9) . ?
Si4 N3 1.712(5) . ?
Si4 C017 1.874(8) . ?
Si4 C01E 1.853(8) . ?
Si4 C01J 1.872(9) . ?
O2 C00H 1.350(7) . ?
O2 Li1 1.31(2) . ?
O1 C00G 1.364(7) . ?
O1 Li1 1.63(2) . ?
N1 C00I 1.484(7) . ?
N1 C00M 1.484(7) . ?
N1 C00P 1.470(7) . ?
N2 C00D 1.481(7) . ?
N2 C00L 1.491(7) . ?
N2 C00V 1.473(7) . ?
C00C C00E 1.391(8) . ?
C00C C00G 1.394(8) . ?
C00C C00R 1.506(8) . ?
C00D H00A 0.9700 . ?
C00D H00B 0.9700 . ?
C00D C00F 1.506(8) . ?
C00E H00E 0.9300 . ?
C00E C00O 1.394(9) . ?
C00F C00G 1.405(8) . ?
C00F C00N 1.398(8) . ?
C00H C00K 1.395(8) . ?
C00H C00T 1.405(8) . ?
C00H Li1 2.52(2) . ?
C00I H00C 0.9700 . ?
C00I H00D 0.9700 . ?
C00I C00K 1.533(8) . ?
C00J H00F 0.9700 . ?
C00J H00G 0.9700 . ?
C00J C00L 1.520(8) . ?
C00J C00U 1.511(8) . ?
C00K C00S 1.375(8) . ?
C00L H00L 0.9800 . ?
C00L C014 1.527(8) . ?
C00M H00M 0.9800 . ?
C00M C00Q 1.523(9) . ?
C00M C00Z 1.527(8) . ?
C00N H00N 0.9300 . ?
C00N C00O 1.391(8) . ?
C00O C012 1.511(9) . ?
C00P H00H 0.9700 . ?
C00P H00I 0.9700 . ?
C00P C00V 1.532(9) . ?
C00Q H00J 0.9700 . ?
C00Q H00K 0.9700 . ?
C00Q C011 1.519(8) . ?
C00R H00O 0.9600 . ?
C00R H00P 0.9600 . ?
C00R H00Q 0.9600 . ?
C00S H00S 0.9300 . ?
C00S C010 1.389(9) . ?
C00T C00W 1.381(8) . ?
C00T C013 1.495(9) . ?
C00U H00R 0.9700 . ?
C00U H00T 0.9700 . ?
C00U C01B 1.493(10) . ?
C00V H00U 0.9700 . ?
C00V H00V 0.9700 . ?
C00W H00W 0.9300 . ?
C00W C010 1.378(9) . ?
C00X H00X 0.9600 . ?
C00X H00Y 0.9600 . ?
C00X H 0.9600 . ?
C00Y H00Z 0.9600 . ?
C00Y HA 0.9600 . ?
C00Y HB 0.9600 . ?
C00Z H00 0.9700 . ?
C00Z HC 0.9700 . ?
C00Z C016 1.532(9) . ?
C010 C01H 1.515(9) . ?
C011 H01A 0.9700 . ?
C011 H01B 0.9700 . ?
C011 C01D 1.524(9) . ?
C012 H01C 0.9600 . ?
C012 H01D 0.9600 . ?
C012 H01E 0.9600 . ?
C013 H01F 0.9600 . ?
C013 H01G 0.9600 . ?
C013 H01H 0.9600 . ?
C014 H01I 0.9700 . ?
C014 H01J 0.9700 . ?
C014 C01F 1.528(9) . ?
C015 H01K 0.9600 . ?
C015 H01L 0.9600 . ?
C015 H01M 0.9600 . ?
C016 H01N 0.9700 . ?
C016 H01O 0.9700 . ?
C016 C01D 1.516(10) . ?
C017 H01P 0.9600 . ?
C017 H01Q 0.9600 . ?
C017 H01R 0.9600 . ?
C018 H01S 0.9600 . ?
C018 H01T 0.9600 . ?
C018 H01U 0.9600 . ?
C019 H01V 0.9600 . ?
C019 H01W 0.9600 . ?
C019 H01X 0.9600 . ?
C01A H01Y 0.9600 . ?
C01A HD 0.9600 . ?
C01A HE 0.9600 . ?
C01B H01Z 0.9700 . ?
C01B HF 0.9700 . ?
C01B C01F 1.513(10) . ?
C01C H01 0.9600 . ?
C01C HG 0.9600 . ?
C01C HH 0.9600 . ?
C01D H1 0.9700 . ?
C01D HI 0.9700 . ?
C01E H2 0.9600 . ?
C01E HJ 0.9600 . ?
C01E HK 0.9600 . ?
C01F H3 0.9700 . ?
C01F HL 0.9700 . ?
C01G H4 0.9600 . ?
C01G HM 0.9600 . ?
C01G HN 0.9600 . ?
C01H H5 0.9600 . ?
C01H HO 0.9600 . ?
C01H HP 0.9600 . ?
C01I H6 0.9600 . ?
C01I HQ 0.9600 . ?
C01I HR 0.9600 . ?
C01J H7 0.9600 . ?
C01J HS 0.9600 . ?
C01J HT 0.9600 . ?

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
Si3 Nd1 Si2 88.53(5) . . ?
O2 Nd1 Si2 102.67(11) . . ?
O2 Nd1 Si3 149.51(11) . . ?
O2 Nd1 N4 106.38(16) . . ?
O2 Nd1 N3 122.18(16) . . ?
O1 Nd1 Si2 150.25(10) . . ?
O1 Nd1 Si3 104.47(10) . . ?
O1 Nd1 O2 79.66(14) . . ?
O1 Nd1 N4 124.82(16) . . ?
O1 Nd1 N3 110.08(15) . . ?
N4 Nd1 Si2 25.67(13) . . ?
N4 Nd1 Si3 96.00(13) . . ?
N4 Nd1 N3 111.31(17) . . ?
N3 Nd1 Si2 93.93(12) . . ?
N3 Nd1 Si3 27.65(13) . . ?
Li1 Nd1 Si2 133.9(6) . . ?
Li1 Nd1 Si3 136.4(7) . . ?
Li1 Nd1 O2 34.8(6) . . ?
Li1 Nd1 O1 45.3(6) . . ?
Li1 Nd1 N4 126.3(7) . . ?
Li1 Nd1 N3 121.2(7) . . ?
N4 Si1 C00Y 113.6(3) . . ?
N4 Si1 C015 109.2(3) . . ?
N4 Si1 C018 113.6(3) . . ?
C00Y Si1 C018 105.6(4) . . ?
C015 Si1 C00Y 106.9(4) . . ?
C015 Si1 C018 107.5(4) . . ?
N4 Si2 Nd1 36.09(17) . . ?
N4 Si2 C00X 108.0(3) . . ?
N4 Si2 C01C 114.8(3) . . ?
N4 Si2 C01I 113.9(3) . . ?
C00X Si2 Nd1 72.8(3) . . ?
C00X Si2 C01C 108.3(4) . . ?
C00X Si2 C01I 106.5(4) . . ?
C01C Si2 Nd1 135.2(3) . . ?
C01C Si2 C01I 104.9(4) . . ?
C01I Si2 Nd1 117.9(3) . . ?
N3 Si3 Nd1 39.24(17) . . ?
N3 Si3 C019 115.3(3) . . ?
N3 Si3 C01A 107.3(3) . . ?
N3 Si3 C01G 114.1(4) . . ?
C019 Si3 Nd1 133.8(3) . . ?
C01A Si3 Nd1 68.4(2) . . ?
C01A Si3 C019 108.8(4) . . ?
C01A Si3 C01G 106.2(5) . . ?
C01G Si3 Nd1 120.6(3) . . ?
C01G Si3 C019 104.7(4) . . ?
N3 Si4 C017 109.2(3) . . ?
N3 Si4 C01E 114.9(3) . . ?
N3 Si4 C01J 111.7(4) . . ?
C01E Si4 C017 106.1(4) . . ?
C01E Si4 C01J 107.4(5) . . ?
C01J Si4 C017 107.1(5) . . ?
C00H O2 Nd1 162.8(4) . . ?
Li1 O2 Nd1 52.3(10) . . ?
Li1 O2 C00H 143.2(10) . . ?
C00G O1 Nd1 161.8(4) . . ?
C00G O1 Li1 139.5(8) . . ?
Li1 O1 Nd1 52.0(8) . . ?
C00M N1 C00I 111.9(4) . . ?
C00P N1 C00I 112.5(5) . . ?
C00P N1 C00M 112.3(5) . . ?
Si1 N4 Nd1 119.3(3) . . ?
Si2 N4 Nd1 118.2(3) . . ?
Si2 N4 Si1 122.4(3) . . ?
Si3 N3 Nd1 113.1(2) . . ?
Si3 N3 Si4 123.5(3) . . ?
Si4 N3 Nd1 123.4(3) . . ?
C00D N2 C00L 112.5(4) . . ?
C00V N2 C00D 111.9(5) . . ?
C00V N2 C00L 111.4(5) . . ?
C00E C00C C00G 119.2(5) . . ?
C00E C00C C00R 119.2(5) . . ?
C00G C00C C00R 121.5(5) . . ?
N2 C00D H00A 109.1 . . ?
N2 C00D H00B 109.1 . . ?
N2 C00D C00F 112.4(5) . . ?
H00A C00D H00B 107.9 . . ?
C00F C00D H00A 109.1 . . ?
C00F C00D H00B 109.1 . . ?
C00C C00E H00E 118.5 . . ?
C00C C00E C00O 123.1(5) . . ?
C00O C00E H00E 118.5 . . ?
C00G C00F C00D 123.3(5) . . ?
C00N C00F C00D 117.6(5) . . ?
C00N C00F C00G 119.2(5) . . ?
O1 C00G C00C 120.5(5) . . ?
O1 C00G C00F 120.0(5) . . ?
C00C C00G C00F 119.5(5) . . ?
O2 C00H C00K 121.7(5) . . ?
O2 C00H C00T 120.5(5) . . ?
O2 C00H Li1 18.1(5) . . ?
C00K C00H C00T 117.8(5) . . ?
C00K C00H Li1 109.5(6) . . ?
C00T C00H Li1 129.7(6) . . ?
N1 C00I H00C 108.9 . . ?
N1 C00I H00D 108.9 . . ?
N1 C00I C00K 113.3(5) . . ?
H00C C00I H00D 107.7 . . ?
C00K C00I H00C 108.9 . . ?
C00K C00I H00D 108.9 . . ?
H00F C00J H00G 108.1 . . ?
C00L C00J H00F 109.6 . . ?
C00L C00J H00G 109.6 . . ?
C00U C00J H00F 109.6 . . ?
C00U C00J H00G 109.6 . . ?
C00U C00J C00L 110.2(5) . . ?
C00H C00K C00I 121.1(5) . . ?
C00S C00K C00H 121.4(5) . . ?
C00S C00K C00I 117.5(5) . . ?
N2 C00L C00J 112.3(5) . . ?
N2 C00L H00L 106.6 . . ?
N2 C00L C014 114.8(5) . . ?
C00J C00L H00L 106.6 . . ?
C00J C00L C014 109.5(5) . . ?
C014 C00L H00L 106.6 . . ?
N1 C00M H00M 106.7 . . ?
N1 C00M C00Q 111.2(5) . . ?
N1 C00M C00Z 115.3(5) . . ?
C00Q C00M H00M 106.7 . . ?
C00Q C00M C00Z 109.7(5) . . ?
C00Z C00M H00M 106.7 . . ?
C00F C00N H00N 118.7 . . ?
C00O C00N C00F 122.7(6) . . ?
C00O C00N H00N 118.7 . . ?
C00E C00O C012 122.0(6) . . ?
C00N C00O C00E 116.4(5) . . ?
C00N C00O C012 121.6(6) . . ?
N1 C00P H00H 109.4 . . ?
N1 C00P H00I 109.4 . . ?
N1 C00P C00V 111.4(5) . . ?
H00H C00P H00I 108.0 . . ?
C00V C00P H00H 109.4 . . ?
C00V C00P H00I 109.4 . . ?
C00M C00Q H00J 109.4 . . ?
C00M C00Q H00K 109.4 . . ?
H00J C00Q H00K 108.0 . . ?
C011 C00Q C00M 111.0(5) . . ?
C011 C00Q H00J 109.4 . . ?
C011 C00Q H00K 109.4 . . ?
C00C C00R H00O 109.5 . . ?
C00C C00R H00P 109.5 . . ?
C00C C00R H00Q 109.5 . . ?
H00O C00R H00P 109.5 . . ?
H00O C00R H00Q 109.5 . . ?
H00P C00R H00Q 109.5 . . ?
C00K C00S H00S 119.4 . . ?
C00K C00S C010 121.2(6) . . ?
C010 C00S H00S 119.4 . . ?
C00H C00T C013 121.3(5) . . ?
C00W C00T C00H 119.2(5) . . ?
C00W C00T C013 119.5(5) . . ?
C00J C00U H00R 109.0 . . ?
C00J C00U H00T 109.0 . . ?
H00R C00U H00T 107.8 . . ?
C01B C00U C00J 112.9(6) . . ?
C01B C00U H00R 109.0 . . ?
C01B C00U H00T 109.0 . . ?
N2 C00V C00P 110.2(5) . . ?
N2 C00V H00U 109.6 . . ?
N2 C00V H00V 109.6 . . ?
C00P C00V H00U 109.6 . . ?
C00P C00V H00V 109.6 . . ?
H00U C00V H00V 108.1 . . ?
C00T C00W H00W 118.4 . . ?
C010 C00W C00T 123.3(6) . . ?
C010 C00W H00W 118.4 . . ?
Si2 C00X H00X 109.5 . . ?
Si2 C00X H00Y 109.5 . . ?
Si2 C00X H 109.5 . . ?
H00X C00X H00Y 109.5 . . ?
H00X C00X H 109.5 . . ?
H00Y C00X H 109.5 . . ?
Si1 C00Y H00Z 109.5 . . ?
Si1 C00Y HA 109.5 . . ?
Si1 C00Y HB 109.5 . . ?
H00Z C00Y HA 109.5 . . ?
H00Z C00Y HB 109.5 . . ?
HA C00Y HB 109.5 . . ?
C00M C00Z H00 109.7 . . ?
C00M C00Z HC 109.7 . . ?
C00M C00Z C016 109.9(5) . . ?
H00 C00Z HC 108.2 . . ?
C016 C00Z H00 109.7 . . ?
C016 C00Z HC 109.7 . . ?
C00S C010 C01H 121.4(6) . . ?
C00W C010 C00S 117.1(6) . . ?
C00W C010 C01H 121.5(6) . . ?
C00Q C011 H01A 109.5 . . ?
C00Q C011 H01B 109.5 . . ?
C00Q C011 C01D 110.7(5) . . ?
H01A C011 H01B 108.1 . . ?
C01D C011 H01A 109.5 . . ?
C01D C011 H01B 109.5 . . ?
C00O C012 H01C 109.5 . . ?
C00O C012 H01D 109.5 . . ?
C00O C012 H01E 109.5 . . ?
H01C C012 H01D 109.5 . . ?
H01C C012 H01E 109.5 . . ?
H01D C012 H01E 109.5 . . ?
C00T C013 H01F 109.5 . . ?
C00T C013 H01G 109.5 . . ?
C00T C013 H01H 109.5 . . ?
H01F C013 H01G 109.5 . . ?
H01F C013 H01H 109.5 . . ?
H01G C013 H01H 109.5 . . ?
C00L C014 H01I 109.6 . . ?
C00L C014 H01J 109.6 . . ?
C00L C014 C01F 110.3(6) . . ?
H01I C014 H01J 108.1 . . ?
C01F C014 H01I 109.6 . . ?
C01F C014 H01J 109.6 . . ?
Si1 C015 H01K 109.5 . . ?
Si1 C015 H01L 109.5 . . ?
Si1 C015 H01M 109.5 . . ?
H01K C015 H01L 109.5 . . ?
H01K C015 H01M 109.5 . . ?
H01L C015 H01M 109.5 . . ?
C00Z C016 H01N 109.6 . . ?
C00Z C016 H01O 109.6 . . ?
H01N C016 H01O 108.1 . . ?
C01D C016 C00Z 110.2(6) . . ?
C01D C016 H01N 109.6 . . ?
C01D C016 H01O 109.6 . . ?
Si4 C017 H01P 109.5 . . ?
Si4 C017 H01Q 109.5 . . ?
Si4 C017 H01R 109.5 . . ?
H01P C017 H01Q 109.5 . . ?
H01P C017 H01R 109.5 . . ?
H01Q C017 H01R 109.5 . . ?
Si1 C018 H01S 109.5 . . ?
Si1 C018 H01T 109.5 . . ?
Si1 C018 H01U 109.5 . . ?
H01S C018 H01T 109.5 . . ?
H01S C018 H01U 109.5 . . ?
H01T C018 H01U 109.5 . . ?
Si3 C019 H01V 109.5 . . ?
Si3 C019 H01W 109.5 . . ?
Si3 C019 H01X 109.5 . . ?
H01V C019 H01W 109.5 . . ?
H01V C019 H01X 109.5 . . ?
H01W C019 H01X 109.5 . . ?
Si3 C01A H01Y 109.5 . . ?
Si3 C01A HD 109.5 . . ?
Si3 C01A HE 109.5 . . ?
H01Y C01A HD 109.5 . . ?
H01Y C01A HE 109.5 . . ?
HD C01A HE 109.5 . . ?
C00U C01B H01Z 109.4 . . ?
C00U C01B HF 109.4 . . ?
C00U C01B C01F 111.2(6) . . ?
H01Z C01B HF 108.0 . . ?
C01F C01B H01Z 109.4 . . ?
C01F C01B HF 109.4 . . ?
Si2 C01C H01 109.5 . . ?
Si2 C01C HG 109.5 . . ?
Si2 C01C HH 109.5 . . ?
H01 C01C HG 109.5 . . ?
H01 C01C HH 109.5 . . ?
HG C01C HH 109.5 . . ?
C011 C01D H1 109.7 . . ?
C011 C01D HI 109.7 . . ?
C016 C01D C011 109.9(6) . . ?
C016 C01D H1 109.7 . . ?
C016 C01D HI 109.7 . . ?
H1 C01D HI 108.2 . . ?
Si4 C01E H2 109.5 . . ?
Si4 C01E HJ 109.5 . . ?
Si4 C01E HK 109.5 . . ?
H2 C01E HJ 109.5 . . ?
H2 C01E HK 109.5 . . ?
HJ C01E HK 109.5 . . ?
C014 C01F H3 109.2 . . ?
C014 C01F HL 109.2 . . ?
C01B C01F C014 111.9(6) . . ?
C01B C01F H3 109.2 . . ?
C01B C01F HL 109.2 . . ?
H3 C01F HL 107.9 . . ?
Si3 C01G H4 109.5 . . ?
Si3 C01G HM 109.5 . . ?
Si3 C01G HN 109.5 . . ?
H4 C01G HM 109.5 . . ?
H4 C01G HN 109.5 . . ?
HM C01G HN 109.5 . . ?
C010 C01H H5 109.5 . . ?
C010 C01H HO 109.5 . . ?
C010 C01H HP 109.5 . . ?
H5 C01H HO 109.5 . . ?
H5 C01H HP 109.5 . . ?
HO C01H HP 109.5 . . ?
Si2 C01I H6 109.5 . . ?
Si2 C01I HQ 109.5 . . ?
Si2 C01I HR 109.5 . . ?
H6 C01I HQ 109.5 . . ?
H6 C01I HR 109.5 . . ?
HQ C01I HR 109.5 . . ?
Si4 C01J H7 109.5 . . ?
Si4 C01J HS 109.5 . . ?
Si4 C01J HT 109.5 . . ?
H7 C01J HS 109.5 . . ?
H7 C01J HT 109.5 . . ?
HS C01J HT 109.5 . . ?
Nd1 Li1 C00H 111.3(9) . . ?
O2 Li1 Nd1 92.9(12) . . ?
O2 Li1 O1 168.5(17) . . ?
O2 Li1 C00H 18.7(5) . . ?
O1 Li1 Nd1 82.7(9) . . ?
O1 Li1 C00H 160.4(12) . . ?

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
Nd1 Si2 N4 Si1 179.4(5) . . . . ?
Nd1 Si3 N3 Si4 -179.0(5) . . . . ?
Nd1 O2 C00H C00K -158.2(9) . . . . ?
Nd1 O2 C00H C00T 24.6(15) . . . . ?
Nd1 O2 C00H Li1 150(2) . . . . ?
Nd1 O2 Li1 O1 -67(8) . . . . ?
Nd1 O2 Li1 C00H -169.4(8) . . . . ?
Nd1 O1 C00G C00C 15.8(15) . . . . ?
Nd1 O1 C00G C00F -166.1(8) . . . . ?
Nd1 O1 Li1 O2 68(8) . . . . ?
Nd1 O1 Li1 C00H 137(4) . . . . ?
Si2 Nd1 Li1 O2 -31.4(15) . . . . ?
Si2 Nd1 Li1 O1 138.0(5) . . . . ?
Si2 Nd1 Li1 C00H -27.8(13) . . . . ?
Si3 Nd1 Li1 O2 132.7(7) . . . . ?
Si3 Nd1 Li1 O1 -57.9(11) . . . . ?
Si3 Nd1 Li1 C00H 136.3(6) . . . . ?
O2 Nd1 Li1 O1 169.4(16) . . . . ?
O2 Nd1 Li1 C00H 3.6(3) . . . . ?
O2 C00H C00K C00I 3.7(8) . . . . ?
O2 C00H C00K C00S -177.7(5) . . . . ?
O2 C00H C00T C00W 177.7(5) . . . . ?
O2 C00H C00T C013 -4.6(8) . . . . ?
O1 Nd1 Li1 O2 -169.4(16) . . . . ?
O1 Nd1 Li1 C00H -165.8(14) . . . . ?
N1 C00I C00K C00H -68.0(7) . . . . ?
N1 C00I C00K C00S 113.3(6) . . . . ?
N1 C00M C00Q C011 -173.8(5) . . . . ?
N1 C00M C00Z C016 175.4(5) . . . . ?
N1 C00P C00V N2 -62.4(6) . . . . ?
N4 Nd1 Li1 O2 -63.7(12) . . . . ?
N4 Nd1 Li1 O1 105.7(7) . . . . ?
N4 Nd1 Li1 C00H -60.1(11) . . . . ?
N3 Nd1 Li1 O2 102.6(10) . . . . ?
N3 Nd1 Li1 O1 -88.0(8) . . . . ?
N3 Nd1 Li1 C00H 106.3(8) . . . . ?
N2 C00D C00F C00G -67.3(7) . . . . ?
N2 C00D C00F C00N 113.0(6) . . . . ?
N2 C00L C014 C01F 174.6(6) . . . . ?
C00C C00E C00O C00N 0.3(9) . . . . ?
C00C C00E C00O C012 179.9(6) . . . . ?
C00D N2 C00L C00J -65.5(6) . . . . ?
C00D N2 C00L C014 60.4(7) . . . . ?
C00D N2 C00V C00P 150.3(5) . . . . ?
C00D C00F C00G O1 2.5(9) . . . . ?
C00D C00F C00G C00C -179.3(5) . . . . ?
C00D C00F C00N C00O -179.2(6) . . . . ?
C00E C00C C00G O1 176.8(5) . . . . ?
C00E C00C C00G C00F -1.4(8) . . . . ?
C00F C00N C00O C00E -1.3(9) . . . . ?
C00F C00N C00O C012 179.0(6) . . . . ?
C00G O1 Li1 Nd1 160.3(7) . . . . ?
C00G O1 Li1 O2 -132(8) . . . . ?
C00G O1 Li1 C00H -63(4) . . . . ?
C00G C00C C00E C00O 1.1(9) . . . . ?
C00G C00F C00N C00O 1.1(9) . . . . ?
C00H O2 Li1 Nd1 169.4(8) . . . . ?
C00H O2 Li1 O1 103(8) . . . . ?
C00H C00K C00S C010 0.3(10) . . . . ?
C00H C00T C00W C010 -0.1(10) . . . . ?
C00I N1 C00M C00Q -64.9(6) . . . . ?
C00I N1 C00M C00Z 60.8(7) . . . . ?
C00I N1 C00P C00V 151.5(5) . . . . ?
C00I C00K C00S C010 178.9(6) . . . . ?
C00J C00L C014 C01F -58.1(8) . . . . ?
C00J C00U C01B C01F 53.8(9) . . . . ?
C00K C00H C00T C00W 0.4(8) . . . . ?
C00K C00H C00T C013 178.1(6) . . . . ?
C00K C00S C010 C00W 0.0(10) . . . . ?
C00K C00S C010 C01H -178.0(7) . . . . ?
C00L N2 C00D C00F 173.1(5) . . . . ?
C00L N2 C00V C00P -82.9(6) . . . . ?
C00L C00J C00U C01B -57.0(8) . . . . ?
C00L C014 C01F C01B 55.7(9) . . . . ?
C00M N1 C00I C00K 173.5(5) . . . . ?
C00M N1 C00P C00V -81.2(6) . . . . ?
C00M C00Q C011 C01D -57.3(7) . . . . ?
C00M C00Z C016 C01D 59.4(8) . . . . ?
C00N C00F C00G O1 -177.8(5) . . . . ?
C00N C00F C00G C00C 0.4(8) . . . . ?
C00P N1 C00I C00K -59.0(6) . . . . ?
C00P N1 C00M C00Q 167.5(5) . . . . ?
C00P N1 C00M C00Z -66.8(7) . . . . ?
C00Q C00M C00Z C016 -58.1(7) . . . . ?
C00Q C011 C01D C016 57.5(8) . . . . ?
C00R C00C C00E C00O -176.9(6) . . . . ?
C00R C00C C00G O1 -5.3(8) . . . . ?
C00R C00C C00G C00F 176.5(6) . . . . ?
C00T C00H C00K C00I -179.1(5) . . . . ?
C00T C00H C00K C00S -0.5(9) . . . . ?
C00T C00W C010 C00S -0.1(10) . . . . ?
C00T C00W C010 C01H 177.9(7) . . . . ?
C00U C00J C00L N2 -172.9(5) . . . . ?
C00U C00J C00L C014 58.4(7) . . . . ?
C00U C01B C01F C014 -52.9(9) . . . . ?
C00V N2 C00D C00F -60.7(6) . . . . ?
C00V N2 C00L C00J 168.0(5) . . . . ?
C00V N2 C00L C014 -66.1(7) . . . . ?
C00X Si2 N4 Nd1 -13.0(4) . . . . ?
C00X Si2 N4 Si1 166.5(4) . . . . ?
C00Y Si1 N4 Nd1 107.3(4) . . . . ?
C00Y Si1 N4 Si2 -72.1(4) . . . . ?
C00Z C00M C00Q C011 57.4(7) . . . . ?
C00Z C016 C01D C011 -58.6(8) . . . . ?
C013 C00T C00W C010 -177.9(6) . . . . ?
C015 Si1 N4 Nd1 -11.9(4) . . . . ?
C015 Si1 N4 Si2 168.6(4) . . . . ?
C017 Si4 N3 Nd1 -5.3(4) . . . . ?
C017 Si4 N3 Si3 173.6(4) . . . . ?
C018 Si1 N4 Nd1 -131.9(3) . . . . ?
C018 Si1 N4 Si2 48.7(5) . . . . ?
C019 Si3 N3 Nd1 -129.2(3) . . . . ?
C019 Si3 N3 Si4 51.8(5) . . . . ?
C01A Si3 N3 Nd1 -7.9(4) . . . . ?
C01A Si3 N3 Si4 173.1(4) . . . . ?
C01C Si2 N4 Nd1 -133.9(3) . . . . ?
C01C Si2 N4 Si1 45.6(5) . . . . ?
C01E Si4 N3 Nd1 113.8(4) . . . . ?
C01E Si4 N3 Si3 -67.4(5) . . . . ?
C01G Si3 N3 Nd1 109.4(4) . . . . ?
C01G Si3 N3 Si4 -69.5(5) . . . . ?
C01I Si2 N4 Nd1 105.1(4) . . . . ?
C01I Si2 N4 Si1 -75.5(4) . . . . ?
C01J Si4 N3 Nd1 -123.6(5) . . . . ?
C01J Si4 N3 Si3 55.3(5) . . . . ?
Li1 O2 C00H C00K 51.3(18) . . . . ?
Li1 O2 C00H C00T -125.9(16) . . . . ?
Li1 O1 C00G C00C -106.2(13) . . . . ?
Li1 O1 C00G C00F 72.0(13) . . . . ?
Li1 C00H C00K C00I 18.6(8) . . . . ?
Li1 C00H C00K C00S -162.8(7) . . . . ?
Li1 C00H C00T C00W 158.6(8) . . . . ?
Li1 C00H C00T C013 -23.7(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.860 0.000 0.500 338.4 50.9 '1 Toluene'
2 -0.503 0.500 0.000 338.4 50.9 '1 Toluene'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_b171008c_0m
_database_code_depnum_ccdc_archive 'CCDC 2128627'
loop_
_audit_author_name
_audit_author_address
Nadia
;Soochow university
China
;
_audit_update_record             
;
2021-12-14 deposited with the CCDC.	2022-08-18 downloaded from the CCDC.
;
_audit_creation_date             2018-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '2(C40 H78 Li N4 O2 Si4 Yb), C7 H8'
_chemical_formula_sum            'C87 H164 Li2 N8 O4 Si8 Yb2'
_chemical_formula_weight         1970.96
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Yb -0.21013 5.79943 28.66410 15.43450 15.30870 2.98963 1.98890 0.25712 10.66470
100.41700 7.56672000885
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Si 0.08192 0.07060 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14069998264
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Li -0.00003 0.00005 1.12820 0.75080 0.61750 0.46530 3.95460 1.05240 85.39050
168.26100 0.0377000011504
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   13.8829
_cell_length_b                   15.8417
_cell_length_c                   23.6738
_cell_angle_alpha                90
_cell_angle_beta                 102.109
_cell_angle_gamma                90
_cell_volume                     5090.70477
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9513
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.30
_cell_measurement_theta_min      2.58
_exptl_absorpt_coefficient_mu    1.967
_exptl_absorpt_correction_T_max  0.5067
_exptl_absorpt_correction_T_min  0.3848
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.2857
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2064.9867
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            79324
_diffrn_reflns_theta_full        26.3711
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.76
_diffrn_ambient_temperature      119.98
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                9199
_reflns_number_total             10400
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.8057
_refine_diff_density_min         -0.7923
_refine_diff_density_rms         0.2145
_refine_ls_d_res_high            0.8000
_refine_ls_d_res_low             11.5735
_refine_ls_goodness_of_fit_ref   1.2333
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    124
_refine_ls_number_parameters     507
_refine_ls_number_reflns         10400
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0230
_refine_ls_restrained_S_all      1.2331
_refine_ls_shift/su_max          0.2055
_refine_ls_shift/su_mean         0.0029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0352P)²+2.5059P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0779
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C42-C43
 1.5 with sigma of 0.02
 C42-C44 \\sim C42-C48
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C42) = Uanis(C43) = Uanis(C44) = Uanis(C45) = Uanis(C46) = Uanis(C47) =
Uanis(C48)
4. Others
 Fixed Sof: C42(0.5) H42a(0.5) H42b(0.5) H42c(0.5) C43(0.5) C44(0.5) H44(0.5)
 C45(0.5) H45(0.5) C46(0.5) H46(0.5) C47(0.5) H47(0.5) C48(0.5) H48(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C2(H2a,H2b), C17(H17a,H17b), C26(H26a,H26b)
5.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C15(H15), C22(H22), C24(H24), C44(H44), C45(H45), C46(H46),
 C47(H47), C48(H48)
5.c Fitted hexagon refined as free rotating group:
 C43(C44,C45,C46,C47,C48)
5.d Idealised Me refined as rotating group:
 C4(H4a,H4b,H4c), C5(H5a,H5b,H5c), C6(H6a,H6b,H6c), C8(H8a,H8b,H8c), C9(H9a,
 H9b,H9c), C10(H10a,H10b,H10c), C18(H18a,H18b,H18c), C19(H19a,H19b,H19c),
 C27(H27a,H27b,H27c), C28(H28a,H28b,H28c), C30(H30a,H30b,H30c), C31(H31a,H31b,
 H31c), C32(H32a,H32b,H32c), C33(H33a,H33b,H33c), C34(H34a,H34b,H34c), C35(H35a,
 H35b,H35c), C36(H36a,H36b,H36c), C37(H37a,H37b,H37c), C38(H38a,H38b,H38c),
 C39(H39a,H39b,H39c), C40(H40a,H40b,H40c), C41(H41a,H41b,H41c), C42(H42a,H42b,
 H42c)
;
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_refinement_flags_posn
_atom_site_disorder_group
Yb1 Yb 0.220980(9) 0.517400(8) 0.838423(5) 0.01178(5) Uani 1.000000 . .
N3 N 0.16238(18) 0.62870(15) 0.87632(10) 0.0145(5) Uani 1.000000 . .
N4 N 0.23120(18) 0.40708(15) 0.89630(10) 0.0150(5) Uani 1.000000 . .
N1 N 0.31755(18) 0.60954(15) 0.67377(10) 0.0135(5) Uani 1.000000 . .
N2 N 0.28808(17) 0.42049(16) 0.66441(10) 0.0149(5) Uani 1.000000 . .
O1 O 0.34892(14) 0.53210(12) 0.80209(8) 0.0138(4) Uani 1.000000 . .
O2 O 0.15538(15) 0.49462(12) 0.74946(9) 0.0147(4) Uani 1.000000 . .
Si1 Si 0.21731(6) 0.72694(5) 0.87939(4) 0.01806(18) Uani 1.000000 . .
Si2 Si 0.05980(6) 0.61659(5) 0.90594(4) 0.01682(18) Uani 1.000000 . .
Si3 Si 0.29556(6) 0.42132(6) 0.96617(4) 0.01943(18) Uani 1.000000 . .
Si4 Si 0.17721(6) 0.31157(5) 0.87401(4) 0.01910(18) Uani 1.000000 . .
C1 C 0.3553(2) 0.55654(19) 0.63087(12) 0.0172(6) Uani 1.000000 . .
H1a H 0.3538(2) 0.59034(19) 0.59552(12) 0.0207(7) Uiso 1.000000 R .
H1b H 0.4249(2) 0.54165(19) 0.64713(12) 0.0207(7) Uiso 1.000000 R .
C2 C 0.2963(2) 0.47470(19) 0.61416(13) 0.0179(6) Uani 1.000000 . .
H2a H 0.3282(2) 0.44175(19) 0.58764(13) 0.0215(8) Uiso 1.000000 R .
H2b H 0.2292(2) 0.48968(19) 0.59294(13) 0.0215(8) Uiso 1.000000 R .
C3 C 0.2483(2) 0.67990(19) 0.64663(13) 0.0176(6) Uani 1.000000 . .
C4 C 0.1687(2) 0.6457(2) 0.59699(13) 0.0214(7) Uani 1.000000 . .
H4a H 0.1996(3) 0.6253(12) 0.5659(4) 0.0321(10) Uiso 1.000000 GR .
H4b H 0.1338(10) 0.5991(9) 0.6111(3) 0.0321(10) Uiso 1.000000 GR .
H4c H 0.1219(9) 0.6908(4) 0.5822(6) 0.0321(10) Uiso 1.000000 GR .
C5 C 0.3020(2) 0.7521(2) 0.62303(14) 0.0243(7) Uani 1.000000 . .
H5a H 0.3453(12) 0.7812(9) 0.65518(15) 0.0365(11) Uiso 1.000000 GR .
H5b H 0.3415(12) 0.7291(2) 0.5968(7) 0.0365(11) Uiso 1.000000 GR .
H5c H 0.2537(3) 0.7921(7) 0.6020(8) 0.0365(11) Uiso 1.000000 GR .
C6 C 0.1960(2) 0.7145(2) 0.69268(14) 0.0237(7) Uani 1.000000 . .
H6a H 0.1672(14) 0.6676(2) 0.7106(7) 0.0355(11) Uiso 1.000000 GR .
H6b H 0.2436(4) 0.7445(12) 0.7223(5) 0.0355(11) Uiso 1.000000 GR .
H6c H 0.1437(11) 0.7534(11) 0.6746(2) 0.0355(11) Uiso 1.000000 GR .
C7 C 0.3641(2) 0.34981(19) 0.67657(13) 0.0197(7) Uani 1.000000 . .
C8 C 0.4671(2) 0.3852(2) 0.67973(15) 0.0248(7) Uani 1.000000 . .
H8a H 0.4722(5) 0.4072(13) 0.6418(3) 0.0373(11) Uiso 1.000000 GR .
H8b H 0.4796(6) 0.4308(9) 0.7083(7) 0.0373(11) Uiso 1.000000 GR .
H8c H 0.5159(3) 0.3403(4) 0.6912(9) 0.0373(11) Uiso 1.000000 GR .
C9 C 0.3456(3) 0.2796(2) 0.63064(15) 0.0302(8) Uani 1.000000 . .
H9a H 0.2827(9) 0.2518(10) 0.6312(7) 0.0453(12) Uiso 1.000000 GR .
H9b H 0.3433(17) 0.3042(3) 0.59240(19) 0.0453(12) Uiso 1.000000 GR .
H9c H 0.3990(9) 0.2381(8) 0.6391(6) 0.0453(12) Uiso 1.000000 GR .
C10 C 0.3612(3) 0.3122(2) 0.73612(14) 0.0271(7) Uani 1.000000 . .
H10a H 0.3601(17) 0.3580(2) 0.7638(3) 0.0407(11) Uiso 1.000000 GR .
H10b H 0.3019(9) 0.2775(12) 0.7331(2) 0.0407(11) Uiso 1.000000 GR .
H10c H 0.4197(9) 0.2771(12) 0.7494(5) 0.0407(11) Uiso 1.000000 GR .
C11 C 0.4439(2) 0.53354(18) 0.79573(13) 0.0143(6) Uani 1.000000 . .
C12 C 0.5148(2) 0.48075(19) 0.82973(13) 0.0180(6) Uani 1.000000 . .
C13 C 0.6115(2) 0.4824(2) 0.82186(14) 0.0215(7) Uani 1.000000 . .
H13 H 0.6590(2) 0.4470(2) 0.84525(14) 0.0258(8) Uiso 1.000000 R .
C14 C 0.6409(2) 0.5338(2) 0.78104(15) 0.0232(7) Uani 1.000000 . .
C15 C 0.5698(2) 0.5841(2) 0.74719(13) 0.0192(6) Uani 1.000000 . .
H15 H 0.5883(2) 0.6191(2) 0.71864(13) 0.0231(8) Uiso 1.000000 R .
C16 C 0.4718(2) 0.58547(18) 0.75341(12) 0.0147(6) Uani 1.000000 . .
C17 C 0.4027(2) 0.64674(19) 0.71622(12) 0.0163(6) Uani 1.000000 . .
H17a H 0.4418(2) 0.68150(19) 0.69446(12) 0.0195(7) Uiso 1.000000 R .
H17b H 0.3759(2) 0.68522(19) 0.74207(12) 0.0195(7) Uiso 1.000000 R .
C18 C 0.4872(2) 0.4220(2) 0.87337(14) 0.0241(7) Uani 1.000000 . .
H18a H 0.5385(8) 0.3790(8) 0.8842(7) 0.0361(11) Uiso 1.000000 GR .
H18b H 0.4805(16) 0.4540(3) 0.9078(4) 0.0361(11) Uiso 1.000000 GR .
H18c H 0.4244(8) 0.3946(11) 0.8567(4) 0.0361(11) Uiso 1.000000 GR .
C19 C 0.7463(3) 0.5351(3) 0.77341(18) 0.0371(9) Uani 1.000000 . .
H19a H 0.7474(3) 0.5468(16) 0.7329(3) 0.0556(14) Uiso 1.000000 GR .
H19b H 0.7829(5) 0.5791(11) 0.7980(9) 0.0556(14) Uiso 1.000000 GR .
H19c H 0.7769(6) 0.4801(6) 0.7844(11) 0.0556(14) Uiso 1.000000 GR .
C20 C 0.0869(2) 0.49286(18) 0.69901(13) 0.0135(6) Uani 1.000000 . .
C21 C 0.0007(2) 0.54225(19) 0.69270(12) 0.0159(6) Uani 1.000000 . .
C22 C -0.0662(2) 0.54307(19) 0.64037(13) 0.0178(6) Uani 1.000000 . .
H22 H -0.1240(2) 0.57657(19) 0.63675(13) 0.0214(7) Uiso 1.000000 R .
C23 C -0.0521(2) 0.49666(19) 0.59288(13) 0.0187(7) Uani 1.000000 . .
C24 C 0.0316(2) 0.44699(19) 0.60004(12) 0.0174(6) Uani 1.000000 . .
H24 H 0.0418(2) 0.41356(19) 0.56849(12) 0.0209(7) Uiso 1.000000 R .
C25 C 0.1021(2) 0.44402(18) 0.65201(12) 0.0150(6) Uani 1.000000 . .
C26 C 0.1870(2) 0.38273(19) 0.65587(13) 0.0169(6) Uani 1.000000 . .
H26a H 0.1754(2) 0.34881(19) 0.61996(13) 0.0203(7) Uiso 1.000000 R .
H26b H 0.1860(2) 0.34347(19) 0.68826(13) 0.0203(7) Uiso 1.000000 R .
C27 C -0.0188(2) 0.5926(2) 0.74260(13) 0.0188(6) Uani 1.000000 . .
H27a H -0.0772(9) 0.6280(10) 0.7297(2) 0.0283(10) Uiso 1.000000 GR .
H27b H -0.0302(15) 0.5542(2) 0.7730(4) 0.0283(10) Uiso 1.000000 GR .
H27c H 0.0382(6) 0.6285(10) 0.7578(6) 0.0283(10) Uiso 1.000000 GR .
C28 C -0.1252(3) 0.5018(2) 0.53575(14) 0.0277(8) Uani 1.000000 . .
H28a H -0.0991(8) 0.4713(13) 0.5062(3) 0.0416(12) Uiso 1.000000 GR .
H28b H -0.1877(6) 0.4762(14) 0.5397(3) 0.0416(12) Uiso 1.000000 GR .
H28c H -0.1361(14) 0.5611(2) 0.5244(5) 0.0416(12) Uiso 1.000000 GR .
Li Li 0.2773(4) 0.5134(3) 0.7236(2) 0.0170(11) Uani 1.000000 . .
C30 C 0.1477(3) 0.8043(2) 0.82544(15) 0.0293(8) Uani 1.000000 . .
H30a H 0.1285(15) 0.7768(5) 0.7876(3) 0.0439(12) Uiso 1.000000 GR .
H30b H 0.0886(9) 0.8232(11) 0.8382(5) 0.0439(12) Uiso 1.000000 GR .
H30c H 0.1899(6) 0.8530(7) 0.8224(8) 0.0439(12) Uiso 1.000000 GR .
C31 C 0.3465(2) 0.7180(2) 0.86709(14) 0.0255(7) Uani 1.000000 . .
H31a H 0.3874(5) 0.6871(12) 0.8992(5) 0.0383(11) Uiso 1.000000 GR .
H31b H 0.3455(3) 0.6876(12) 0.8309(5) 0.0383(11) Uiso 1.000000 GR .
H31c H 0.3739(6) 0.7746(2) 0.8647(9) 0.0383(11) Uiso 1.000000 GR .
C32 C 0.2317(3) 0.7797(2) 0.95193(15) 0.0328(9) Uani 1.000000 . .
H32a H 0.1666(3) 0.7919(14) 0.9597(5) 0.0492(13) Uiso 1.000000 GR .
H32b H 0.2678(16) 0.7422(7) 0.98199(19) 0.0492(13) Uiso 1.000000 GR .
H32c H 0.2684(16) 0.8325(8) 0.9519(4) 0.0492(13) Uiso 1.000000 GR .
C33 C -0.0415(2) 0.6935(2) 0.87664(15) 0.0267(7) Uani 1.000000 . .
H33a H -0.0195(6) 0.7509(2) 0.8882(8) 0.0400(11) Uiso 1.000000 GR .
H33b H -0.0579(11) 0.6897(10) 0.83438(16) 0.0400(11) Uiso 1.000000 GR .
H33c H -0.0999(6) 0.6799(9) 0.8921(8) 0.0400(11) Uiso 1.000000 GR .
C34 C 0.0848(3) 0.6302(2) 0.98695(14) 0.0290(8) Uani 1.000000 . .
H34a H 0.1494(8) 0.6062(13) 1.00408(16) 0.0434(12) Uiso 1.000000 GR .
H34b H 0.0843(17) 0.6904(2) 0.99636(14) 0.0434(12) Uiso 1.000000 GR .
H34c H 0.0337(10) 0.6010(13) 1.00245(18) 0.0434(12) Uiso 1.000000 GR .
C35 C 0.0070(2) 0.5069(2) 0.89290(15) 0.0223(7) Uani 1.000000 . .
H35a H 0.0006(16) 0.4921(6) 0.8521(2) 0.0335(10) Uiso 1.000000 GR .
H35b H 0.0510(9) 0.4665(3) 0.9169(7) 0.0335(10) Uiso 1.000000 GR .
H35c H -0.0580(8) 0.5051(4) 0.9029(9) 0.0335(10) Uiso 1.000000 GR .
C36 C 0.3548(3) 0.5287(2) 0.97205(16) 0.0296(8) Uani 1.000000 . .
H36a H 0.3863(15) 0.5377(6) 0.9392(6) 0.0444(12) Uiso 1.000000 GR .
H36b H 0.3045(4) 0.5721(2) 0.9720(10) 0.0444(12) Uiso 1.000000 GR .
H36c H 0.4046(13) 0.5323(6) 1.0081(5) 0.0444(12) Uiso 1.000000 GR .
C37 C 0.2193(3) 0.4193(2) 1.02267(14) 0.0321(8) Uani 1.000000 . .
H37a H 0.1636(11) 0.4582(12) 1.0117(5) 0.0481(12) Uiso 1.000000 GR .
H37b H 0.1945(15) 0.3620(4) 1.0260(8) 0.0481(12) Uiso 1.000000 GR .
H37c H 0.2598(6) 0.4367(15) 1.0599(3) 0.0481(12) Uiso 1.000000 GR .
C38 C 0.3928(2) 0.3390(2) 0.99096(15) 0.0298(8) Uani 1.000000 . .
H38a H 0.3613(3) 0.2841(3) 0.9932(9) 0.0447(12) Uiso 1.000000 GR .
H38b H 0.4364(10) 0.3356(10) 0.9634(5) 0.0447(12) Uiso 1.000000 GR .
H38c H 0.4314(11) 0.3544(8) 1.0292(5) 0.0447(12) Uiso 1.000000 GR .
C39 C 0.0848(3) 0.3223(2) 0.80456(15) 0.0298(8) Uani 1.000000 . .
H39a H 0.0372(11) 0.3666(11) 0.8085(4) 0.0446(12) Uiso 1.000000 GR .
H39b H 0.1185(3) 0.3375(15) 0.7735(2) 0.0446(12) Uiso 1.000000 GR .
H39c H 0.0500(12) 0.2686(5) 0.7952(5) 0.0446(12) Uiso 1.000000 GR .
C40 C 0.2707(3) 0.2316(2) 0.86188(15) 0.0288(8) Uani 1.000000 . .
H40a H 0.3162(10) 0.2578(4) 0.8406(9) 0.0432(12) Uiso 1.000000 GR .
H40b H 0.3076(12) 0.2111(11) 0.89924(15) 0.0432(12) Uiso 1.000000 GR .
H40c H 0.2370(3) 0.1841(7) 0.8395(8) 0.0432(12) Uiso 1.000000 GR .
C41 C 0.1102(3) 0.2629(2) 0.92686(15) 0.0317(8) Uani 1.000000 . .
H41a H 0.1575(3) 0.2481(14) 0.9623(4) 0.0476(13) Uiso 1.000000 GR .
H41b H 0.0621(13) 0.3032(6) 0.9359(8) 0.0476(13) Uiso 1.000000 GR .
H41c H 0.0760(15) 0.2118(9) 0.9100(4) 0.0476(13) Uiso 1.000000 GR .
C42 C 0.6431(6) 0.4928(6) 0.6072(4) 0.0431(14) Uani 0.500000 D -1
H42a H 0.648(3) 0.4339(8) 0.6200(14) 0.065(2) Uiso 0.500000 GR -1
H42b H 0.7067(10) 0.511(3) 0.5995(7) 0.065(2) Uiso 0.500000 GR -1
H42c H 0.626(2) 0.529(3) 0.6374(8) 0.065(2) Uiso 0.500000 GR -1
C43 C 0.5647(13) 0.5009(13) 0.5527(7) 0.0431(14) Uani 0.500000 D -1
C44 C 0.5208(13) 0.4280(13) 0.5264(7) 0.0431(14) Uani 0.500000 DG -1
H44 H 0.5387(13) 0.3745(13) 0.5435(7) 0.0517(17) Uiso 0.500000 R -1
C45 C 0.4506(13) 0.4335(13) 0.4752(7) 0.0431(14) Uani 0.500000 G -1
H45 H 0.4206(13) 0.3837(13) 0.4572(7) 0.0517(17) Uiso 0.500000 R -1
C46 C 0.4244(13) 0.5119(13) 0.4502(7) 0.0431(14) Uani 0.500000 G -1
H46 H 0.3764(13) 0.5157(13) 0.4152(7) 0.0517(17) Uiso 0.500000 R -1
C47 C 0.4683(13) 0.5847(13) 0.4765(7) 0.0431(14) Uani 0.500000 G -1
H47 H 0.4504(13) 0.6383(13) 0.4594(7) 0.0517(17) Uiso 0.500000 R -1
C48 C 0.5385(13) 0.5792(13) 0.5277(7) 0.0431(14) Uani 0.500000 DG -1
H48 H 0.5685(13) 0.6290(13) 0.5457(7) 0.0517(17) Uiso 0.500000 R -1


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
Yb1 N3 2.209(2) . ?
Yb1 N4 2.207(2) . ?
Yb1 O1 2.142(2) . ?
Yb1 O2 2.143(2) . ?
Yb1 Si1 3.4616(8) . ?
Yb1 Si2 3.3959(8) . ?
Yb1 Si3 3.3498(8) . ?
Yb1 Si4 3.4534(8) . ?
Yb1 Li 2.984(5) . ?
N3 Si1 1.728(3) . ?
N3 Si2 1.725(2) . ?
N4 Si3 1.722(2) . ?
N4 Si4 1.721(3) . ?
N1 C1 1.495(4) . ?
N1 C3 1.523(4) . ?
N1 C17 1.502(4) . ?
N1 Li 2.073(6) . ?
N2 C2 1.491(4) . ?
N2 C7 1.524(4) . ?
N2 C26 1.499(4) . ?
N2 Li 2.058(5) . ?
O1 C11 1.358(3) . ?
O1 Li 1.938(5) . ?
O2 C20 1.362(3) . ?
O2 Li 1.941(6) . ?
Si1 C30 1.884(3) . ?
Si1 C31 1.882(3) . ?
Si1 C32 1.883(3) . ?
Si2 C33 1.880(3) . ?
Si2 C34 1.888(3) . ?
Si2 C35 1.886(3) . ?
Si3 C36 1.882(3) . ?
Si3 C37 1.873(3) . ?
Si3 C38 1.880(3) . ?
Si4 C39 1.869(3) . ?
Si4 C40 1.878(3) . ?
Si4 C41 1.875(3) . ?
C1 H1a 0.9900 . ?
C1 H1b 0.9900 . ?
C1 C2 1.540(4) . ?
C2 H2a 0.9900 . ?
C2 H2b 0.9900 . ?
C3 C4 1.533(4) . ?
C3 C5 1.534(4) . ?
C3 C6 1.532(4) . ?
C4 H4a 0.9800 . ?
C4 H4b 0.9800 . ?
C4 H4c 0.9800 . ?
C5 H5a 0.9800 . ?
C5 H5b 0.9800 . ?
C5 H5c 0.9800 . ?
C6 H6a 0.9800 . ?
C6 H6b 0.9800 . ?
C6 H6c 0.9800 . ?
C7 C8 1.523(4) . ?
C7 C9 1.539(4) . ?
C7 C10 1.539(4) . ?
C8 H8a 0.9800 . ?
C8 H8b 0.9800 . ?
C8 H8c 0.9800 . ?
C9 H9a 0.9800 . ?
C9 H9b 0.9800 . ?
C9 H9c 0.9800 . ?
C10 H10a 0.9800 . ?
C10 H10b 0.9800 . ?
C10 H10c 0.9800 . ?
C11 C12 1.409(4) . ?
C11 C16 1.412(4) . ?
C12 C13 1.393(4) . ?
C12 C18 1.499(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(5) . ?
C14 C15 1.385(4) . ?
C14 C19 1.512(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.399(4) . ?
C16 C17 1.511(4) . ?
C17 H17a 0.9900 . ?
C17 H17b 0.9900 . ?
C18 H18a 0.9800 . ?
C18 H18b 0.9800 . ?
C18 H18c 0.9800 . ?
C19 H19a 0.9800 . ?
C19 H19b 0.9800 . ?
C19 H19c 0.9800 . ?
C20 C21 1.411(4) . ?
C20 C25 1.407(4) . ?
C21 C22 1.384(4) . ?
C21 C27 1.496(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(4) . ?
C23 C24 1.385(4) . ?
C23 C28 1.513(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.403(4) . ?
C25 C26 1.515(4) . ?
C26 H26a 0.9900 . ?
C26 H26b 0.9900 . ?
C27 H27a 0.9800 . ?
C27 H27b 0.9800 . ?
C27 H27c 0.9800 . ?
C28 H28a 0.9800 . ?
C28 H28b 0.9800 . ?
C28 H28c 0.9800 . ?
C30 H30a 0.9800 . ?
C30 H30b 0.9800 . ?
C30 H30c 0.9800 . ?
C31 H31a 0.9800 . ?
C31 H31b 0.9800 . ?
C31 H31c 0.9800 . ?
C32 H32a 0.9800 . ?
C32 H32b 0.9800 . ?
C32 H32c 0.9800 . ?
C33 H33a 0.9800 . ?
C33 H33b 0.9800 . ?
C33 H33c 0.9800 . ?
C34 H34a 0.9800 . ?
C34 H34b 0.9800 . ?
C34 H34c 0.9800 . ?
C35 H35a 0.9800 . ?
C35 H35b 0.9800 . ?
C35 H35c 0.9800 . ?
C36 H36a 0.9800 . ?
C36 H36b 0.9800 . ?
C36 H36c 0.9800 . ?
C37 H37a 0.9800 . ?
C37 H37b 0.9800 . ?
C37 H37c 0.9800 . ?
C38 H38a 0.9800 . ?
C38 H38b 0.9800 . ?
C38 H38c 0.9800 . ?
C39 H39a 0.9800 . ?
C39 H39b 0.9800 . ?
C39 H39c 0.9800 . ?
C40 H40a 0.9800 . ?
C40 H40b 0.9800 . ?
C40 H40c 0.9800 . ?
C41 H41a 0.9800 . ?
C41 H41b 0.9800 . ?
C41 H41c 0.9800 . ?
C42 H42a 0.9800 . ?
C42 H42b 0.9800 . ?
C42 H42c 0.9800 . ?
C42 C43 1.509(14) . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 H46 0.9500 . ?
C46 C47 1.3900 . ?
C47 H47 0.9500 . ?
C47 C48 1.3900 . ?
C48 H48 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Yb1 N3 111.17(9) . . ?
O1 Yb1 N3 118.89(8) . . ?
O1 Yb1 N4 112.62(8) . . ?
O2 Yb1 N3 114.63(8) . . ?
O2 Yb1 N4 115.83(8) . . ?
O2 Yb1 O1 80.85(8) . . ?
Si1 Yb1 N3 24.86(6) . . ?
Si1 Yb1 N4 126.04(6) . . ?
Si1 Yb1 O1 94.04(5) . . ?
Si1 Yb1 O2 114.12(5) . . ?
Si2 Yb1 N3 26.43(6) . . ?
Si2 Yb1 N4 92.13(6) . . ?
Si2 Yb1 O1 145.32(5) . . ?
Si2 Yb1 O2 110.76(6) . . ?
Si2 Yb1 Si1 51.28(2) . . ?
Si3 Yb1 N3 93.81(6) . . ?
Si3 Yb1 N4 27.40(6) . . ?
Si3 Yb1 O1 106.65(5) . . ?
Si3 Yb1 O2 142.95(6) . . ?
Si3 Yb1 Si1 101.70(2) . . ?
Si3 Yb1 Si2 83.96(2) . . ?
Si4 Yb1 N3 123.77(6) . . ?
Si4 Yb1 N4 24.83(6) . . ?
Si4 Yb1 O1 113.81(5) . . ?
Si4 Yb1 O2 91.18(6) . . ?
Si4 Yb1 Si1 145.42(2) . . ?
Si4 Yb1 Si2 98.92(2) . . ?
Si4 Yb1 Si3 52.23(2) . . ?
Li Yb1 N3 125.19(11) . . ?
Li Yb1 N4 123.64(11) . . ?
Li Yb1 O1 40.40(11) . . ?
Li Yb1 O2 40.47(12) . . ?
Li Yb1 Si1 107.33(9) . . ?
Li Yb1 Si2 139.77(10) . . ?
Li Yb1 Si3 136.27(10) . . ?
Li Yb1 Si4 107.18(9) . . ?
Si1 N3 Yb1 122.62(13) . . ?
Si2 N3 Yb1 118.82(13) . . ?
Si2 N3 Si1 118.54(14) . . ?
Si3 N4 Yb1 116.45(12) . . ?
Si4 N4 Yb1 122.59(13) . . ?
Si4 N4 Si3 120.95(14) . . ?
C3 N1 C1 113.9(2) . . ?
C17 N1 C1 109.6(2) . . ?
C17 N1 C3 109.5(2) . . ?
Li N1 C1 98.5(2) . . ?
Li N1 C3 123.8(2) . . ?
Li N1 C17 100.1(2) . . ?
C7 N2 C2 114.1(2) . . ?
C26 N2 C2 110.4(2) . . ?
C26 N2 C7 108.9(2) . . ?
Li N2 C2 99.2(2) . . ?
Li N2 C7 122.9(2) . . ?
Li N2 C26 100.2(2) . . ?
C11 O1 Yb1 162.20(19) . . ?
Li O1 Yb1 93.84(17) . . ?
Li O1 C11 102.2(2) . . ?
C20 O2 Yb1 160.06(19) . . ?
Li O2 Yb1 93.77(17) . . ?
Li O2 C20 102.8(2) . . ?
N3 Si1 Yb1 32.52(8) . . ?
C30 Si1 Yb1 117.99(11) . . ?
C30 Si1 N3 113.47(14) . . ?
C31 Si1 Yb1 79.27(10) . . ?
C31 Si1 N3 110.61(14) . . ?
C31 Si1 C30 108.30(15) . . ?
C32 Si1 Yb1 132.57(12) . . ?
C32 Si1 N3 113.57(14) . . ?
C32 Si1 C30 105.73(17) . . ?
C32 Si1 C31 104.61(16) . . ?
N3 Si2 Yb1 34.75(8) . . ?
C33 Si2 Yb1 129.94(11) . . ?
C33 Si2 N3 113.29(14) . . ?
C34 Si2 Yb1 122.14(12) . . ?
C34 Si2 N3 114.12(14) . . ?
C34 Si2 C33 105.35(16) . . ?
C35 Si2 Yb1 76.61(11) . . ?
C35 Si2 N3 111.19(14) . . ?
C35 Si2 C33 107.57(15) . . ?
C35 Si2 C34 104.69(15) . . ?
N4 Si3 Yb1 36.14(8) . . ?
C36 Si3 Yb1 72.76(11) . . ?
C36 Si3 N4 108.67(14) . . ?
C37 Si3 Yb1 122.58(12) . . ?
C37 Si3 N4 115.26(14) . . ?
C37 Si3 C36 105.46(17) . . ?
C38 Si3 Yb1 131.51(11) . . ?
C38 Si3 N4 113.76(14) . . ?
C38 Si3 C36 109.25(16) . . ?
C38 Si3 C37 104.00(16) . . ?
N4 Si4 Yb1 32.57(8) . . ?
C39 Si4 Yb1 79.79(11) . . ?
C39 Si4 N4 111.33(14) . . ?
C40 Si4 Yb1 115.92(11) . . ?
C40 Si4 N4 111.68(14) . . ?
C40 Si4 C39 107.21(16) . . ?
C41 Si4 Yb1 133.54(11) . . ?
C41 Si4 N4 113.73(14) . . ?
C41 Si4 C39 106.22(17) . . ?
C41 Si4 C40 106.25(16) . . ?
H1a C1 N1 108.80(15) . . ?
H1b C1 N1 108.80(15) . . ?
H1b C1 H1a 107.7 . . ?
C2 C1 N1 113.8(2) . . ?
C2 C1 H1a 108.80(16) . . ?
C2 C1 H1b 108.80(17) . . ?
C1 C2 N2 113.9(2) . . ?
H2a C2 N2 108.77(15) . . ?
H2a C2 C1 108.77(16) . . ?
H2b C2 N2 108.77(15) . . ?
H2b C2 C1 108.77(17) . . ?
H2b C2 H2a 107.7 . . ?
C4 C3 N1 110.7(2) . . ?
C5 C3 N1 112.8(2) . . ?
C5 C3 C4 108.2(2) . . ?
C6 C3 N1 108.2(2) . . ?
C6 C3 C4 107.4(3) . . ?
C6 C3 C5 109.4(3) . . ?
H4a C4 C3 109.5 . . ?
H4b C4 C3 109.5 . . ?
H4b C4 H4a 109.5 . . ?
H4c C4 C3 109.5 . . ?
H4c C4 H4a 109.5 . . ?
H4c C4 H4b 109.5 . . ?
H5a C5 C3 109.5 . . ?
H5b C5 C3 109.5 . . ?
H5b C5 H5a 109.5 . . ?
H5c C5 C3 109.5 . . ?
H5c C5 H5a 109.5 . . ?
H5c C5 H5b 109.5 . . ?
H6a C6 C3 109.5 . . ?
H6b C6 C3 109.5 . . ?
H6b C6 H6a 109.5 . . ?
H6c C6 C3 109.5 . . ?
H6c C6 H6a 109.5 . . ?
H6c C6 H6b 109.5 . . ?
C8 C7 N2 110.2(2) . . ?
C9 C7 N2 113.0(2) . . ?
C9 C7 C8 108.4(3) . . ?
C10 C7 N2 107.9(2) . . ?
C10 C7 C8 107.6(3) . . ?
C10 C7 C9 109.6(3) . . ?
H8a C8 C7 109.5 . . ?
H8b C8 C7 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 C7 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
H9a C9 C7 109.5 . . ?
H9b C9 C7 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 C7 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
H10a C10 C7 109.5 . . ?
H10b C10 C7 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 C7 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
C12 C11 O1 120.4(3) . . ?
C16 C11 O1 120.4(3) . . ?
C16 C11 C12 119.2(3) . . ?
C13 C12 C11 119.4(3) . . ?
C18 C12 C11 120.8(3) . . ?
C18 C12 C13 119.8(3) . . ?
H13 C13 C12 118.81(19) . . ?
C14 C13 C12 122.4(3) . . ?
C14 C13 H13 118.81(19) . . ?
C15 C14 C13 117.5(3) . . ?
C19 C14 C13 121.6(3) . . ?
C19 C14 C15 120.9(3) . . ?
H15 C15 C14 118.72(19) . . ?
C16 C15 C14 122.6(3) . . ?
C16 C15 H15 118.72(18) . . ?
C15 C16 C11 118.9(3) . . ?
C17 C16 C11 123.5(3) . . ?
C17 C16 C15 117.4(3) . . ?
C16 C17 N1 116.9(2) . . ?
H17a C17 N1 108.07(14) . . ?
H17a C17 C16 108.07(16) . . ?
H17b C17 N1 108.07(15) . . ?
H17b C17 C16 108.07(15) . . ?
H17b C17 H17a 107.3 . . ?
H18a C18 C12 109.5 . . ?
H18b C18 C12 109.5 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C12 109.5 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.5 . . ?
H19a C19 C14 109.5 . . ?
H19b C19 C14 109.5 . . ?
H19b C19 H19a 109.5 . . ?
H19c C19 C14 109.5 . . ?
H19c C19 H19a 109.5 . . ?
H19c C19 H19b 109.5 . . ?
C21 C20 O2 120.1(3) . . ?
C25 C20 O2 120.8(3) . . ?
C25 C20 C21 119.1(3) . . ?
C22 C21 C20 119.7(3) . . ?
C27 C21 C20 120.1(3) . . ?
C27 C21 C22 120.2(3) . . ?
H22 C22 C21 118.78(19) . . ?
C23 C22 C21 122.4(3) . . ?
C23 C22 H22 118.78(18) . . ?
C24 C23 C22 117.3(3) . . ?
C28 C23 C22 120.8(3) . . ?
C28 C23 C24 121.9(3) . . ?
H24 C24 C23 118.66(17) . . ?
C25 C24 C23 122.7(3) . . ?
C25 C24 H24 118.66(18) . . ?
C24 C25 C20 118.8(3) . . ?
C26 C25 C20 123.3(3) . . ?
C26 C25 C24 117.7(3) . . ?
C25 C26 N2 116.5(2) . . ?
H26a C26 N2 108.16(14) . . ?
H26a C26 C25 108.16(15) . . ?
H26b C26 N2 108.16(15) . . ?
H26b C26 C25 108.16(16) . . ?
H26b C26 H26a 107.3 . . ?
H27a C27 C21 109.5 . . ?
H27b C27 C21 109.5 . . ?
H27b C27 H27a 109.5 . . ?
H27c C27 C21 109.5 . . ?
H27c C27 H27a 109.5 . . ?
H27c C27 H27b 109.5 . . ?
H28a C28 C23 109.5 . . ?
H28b C28 C23 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 C23 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?
N1 Li Yb1 131.0(2) . . ?
N2 Li Yb1 134.9(2) . . ?
N2 Li N1 94.1(2) . . ?
O1 Li Yb1 45.75(12) . . ?
O1 Li N1 106.7(2) . . ?
O1 Li N2 131.8(3) . . ?
O2 Li Yb1 45.77(12) . . ?
O2 Li N1 130.5(3) . . ?
O2 Li N2 107.3(2) . . ?
O2 Li O1 91.5(2) . . ?
H30a C30 Si1 109.5 . . ?
H30b C30 Si1 109.5 . . ?
H30b C30 H30a 109.5 . . ?
H30c C30 Si1 109.5 . . ?
H30c C30 H30a 109.5 . . ?
H30c C30 H30b 109.5 . . ?
H31a C31 Si1 109.5 . . ?
H31b C31 Si1 109.5 . . ?
H31b C31 H31a 109.5 . . ?
H31c C31 Si1 109.5 . . ?
H31c C31 H31a 109.5 . . ?
H31c C31 H31b 109.5 . . ?
H32a C32 Si1 109.5 . . ?
H32b C32 Si1 109.5 . . ?
H32b C32 H32a 109.5 . . ?
H32c C32 Si1 109.5 . . ?
H32c C32 H32a 109.5 . . ?
H32c C32 H32b 109.5 . . ?
H33a C33 Si2 109.5 . . ?
H33b C33 Si2 109.5 . . ?
H33b C33 H33a 109.5 . . ?
H33c C33 Si2 109.5 . . ?
H33c C33 H33a 109.5 . . ?
H33c C33 H33b 109.5 . . ?
H34a C34 Si2 109.5 . . ?
H34b C34 Si2 109.5 . . ?
H34b C34 H34a 109.5 . . ?
H34c C34 Si2 109.5 . . ?
H34c C34 H34a 109.5 . . ?
H34c C34 H34b 109.5 . . ?
H35a C35 Si2 109.5 . . ?
H35b C35 Si2 109.5 . . ?
H35b C35 H35a 109.5 . . ?
H35c C35 Si2 109.5 . . ?
H35c C35 H35a 109.5 . . ?
H35c C35 H35b 109.5 . . ?
H36a C36 Si3 109.5 . . ?
H36b C36 Si3 109.5 . . ?
H36b C36 H36a 109.5 . . ?
H36c C36 Si3 109.5 . . ?
H36c C36 H36a 109.5 . . ?
H36c C36 H36b 109.5 . . ?
H37a C37 Si3 109.5 . . ?
H37b C37 Si3 109.5 . . ?
H37b C37 H37a 109.5 . . ?
H37c C37 Si3 109.5 . . ?
H37c C37 H37a 109.5 . . ?
H37c C37 H37b 109.5 . . ?
H38a C38 Si3 109.5 . . ?
H38b C38 Si3 109.5 . . ?
H38b C38 H38a 109.5 . . ?
H38c C38 Si3 109.5 . . ?
H38c C38 H38a 109.5 . . ?
H38c C38 H38b 109.5 . . ?
H39a C39 Si4 109.5 . . ?
H39b C39 Si4 109.5 . . ?
H39b C39 H39a 109.5 . . ?
H39c C39 Si4 109.5 . . ?
H39c C39 H39a 109.5 . . ?
H39c C39 H39b 109.5 . . ?
H40a C40 Si4 109.5 . . ?
H40b C40 Si4 109.5 . . ?
H40b C40 H40a 109.5 . . ?
H40c C40 Si4 109.5 . . ?
H40c C40 H40a 109.5 . . ?
H40c C40 H40b 109.5 . . ?
H41a C41 Si4 109.5 . . ?
H41b C41 Si4 109.5 . . ?
H41b C41 H41a 109.5 . . ?
H41c C41 Si4 109.5 . . ?
H41c C41 H41a 109.5 . . ?
H41c C41 H41b 109.5 . . ?
H42b C42 H42a 109.5 . . ?
H42c C42 H42a 109.5 . . ?
H42c C42 H42b 109.5 . . ?
C43 C42 H42a 109.5 . . ?
C43 C42 H42b 109.5 . . ?
C43 C42 H42c 109.5 . . ?
C44 C43 C42 118.8 . . ?
C48 C43 C42 121.1 . . ?
C48 C43 C44 120.0 . . ?
H44 C44 C43 120.00(12) . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.00(12) . . ?
H45 C45 C44 120.00(12) . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.00(12) . . ?
H46 C46 C45 120.00(12) . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.00(12) . . ?
H47 C47 C46 120.00(12) . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.00(12) . . ?
C47 C48 C43 120.0 . . ?
H48 C48 C43 120.00(12) . . ?
H48 C48 C47 120.00(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C42 C43 1 1.5000 0.0200 -0.0088

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
C42 C44 1 1
C42 C48 1 1

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 2.5108 0.0144 0.0144

