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

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

data_sh3772
_database_code_depnum_ccdc_archive 'CCDC 1921153'
loop_
_audit_author_name
_audit_author_address
'Volker Huch'
;Uni des Saarlandes
Germany
;
_audit_update_record             
;
2019-06-05 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C75 H115 Ge2 Si4, C12 H30 O6 Li, C6 H14'
_chemical_formula_sum            'C93 H159 Ge2 Li O6 Si4'
_chemical_formula_weight         1637.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   16.0399(10)
_cell_length_b                   33.650(3)
_cell_length_c                   19.5422(14)
_cell_angle_alpha                90
_cell_angle_beta                 113.728(3)
_cell_angle_gamma                90
_cell_volume                     9656.1(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    142(2)
_cell_measurement_reflns_used    9957
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      26.59

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_F_000             3552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.399
_exptl_crystal_size_mid          0.354
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.719
_shelx_estimated_absorpt_T_min   0.762
_shelx_estimated_absorpt_T_max   0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6684
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      142(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            88152
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.210
_diffrn_reflns_theta_max         27.235
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             21451
_reflns_number_gt                15949
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0732P)²+11.7680P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21451
_refine_ls_number_parameters     1060
_refine_ls_number_restraints     286
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0699
_refine_ls_wR_factor_ref         0.1956
_refine_ls_wR_factor_gt          0.1800
_refine_ls_goodness_of_fit_ref   1.273
_refine_ls_restrained_S_all      1.284
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge2 Ge 0.68338(2) 0.43412(2) 0.69858(2) 0.02571(10) Uani 1 1 d D . . . .
Ge1A Ge 0.64852(15) 0.36001(7) 0.70026(18) 0.0263(3) Uani 0.549(2) 1 d D . P A
1
Si1A Si 0.7038(4) 0.4066(3) 0.8213(4) 0.0277(4) Uani 0.549(2) 1 d D . P A 1
Ge1B Ge 0.7078(2) 0.40988(14) 0.82783(18) 0.0277(4) Uani 0.451(2) 1 d D . P A 2
Si1B Si 0.6505(5) 0.3631(2) 0.7074(6) 0.0263(3) Uani 0.451(2) 1 d D . P A 2
Si3 Si 0.79905(6) 0.36004(3) 0.79959(5) 0.0256(2) Uani 1 1 d D . . . .
Si2 Si 0.56810(6) 0.37027(3) 0.78211(6) 0.0262(2) Uani 1 1 d D . . . .
Si4 Si 0.83935(6) 0.40803(3) 0.73140(5) 0.02265(19) Uani 1 1 d D . . . .
C1 C 0.8750(2) 0.32073(12) 0.8656(2) 0.0354(9) Uani 1 1 d . . . . .
C2 C 0.9470(3) 0.33352(14) 0.9328(2) 0.0437(11) Uani 1 1 d . . . . .
C3 C 1.0043(3) 0.30539(16) 0.9816(3) 0.0620(15) Uani 1 1 d . . . . .
H3 H 1.051379 0.314104 1.026932 0.074 Uiso 1 1 calc R U . . .
C4 C 0.9948(4) 0.26595(17) 0.9662(4) 0.0714(17) Uani 1 1 d . . . . .
C5 C 0.9257(3) 0.25374(15) 0.8991(4) 0.0681(16) Uani 1 1 d . . . . .
H5 H 0.919613 0.226178 0.887610 0.082 Uiso 1 1 calc R U . . .
C6 C 0.8654(3) 0.27993(12) 0.8485(3) 0.0441(10) Uani 1 1 d . . . . .
C7 C 0.9620(3) 0.37626(14) 0.9565(2) 0.0419(10) Uani 1 1 d . . . . .
H7 H 0.931260 0.392729 0.910563 0.050 Uiso 1 1 calc R U . . .
C8 C 0.9179(3) 0.38627(17) 1.0095(3) 0.0537(12) Uani 1 1 d . . . . .
H8A H 0.851840 0.382556 0.984119 0.081 Uiso 1 1 calc R U . . .
H8B H 0.931024 0.413987 1.025666 0.081 Uiso 1 1 calc R U . . .
H8C H 0.942064 0.368758 1.053233 0.081 Uiso 1 1 calc R U . . .
C9 C 1.0622(3) 0.38894(17) 0.9913(3) 0.0575(13) Uani 1 1 d . . . . .
H9A H 1.066102 0.418015 0.991864 0.086 Uiso 1 1 calc R U . . .
H9B H 1.093859 0.378063 0.961805 0.086 Uiso 1 1 calc R U . . .
H9C H 1.090812 0.378864 1.042647 0.086 Uiso 1 1 calc R U . . .
C10 C 1.0590(5) 0.2348(2) 1.0207(5) 0.099(2) Uani 1 1 d . U . . .
H10 H 1.022092 0.210486 1.018579 0.118 Uiso 1 1 calc R U . . .
C11 C 1.1269(8) 0.2243(4) 0.9886(6) 0.190(6) Uani 1 1 d . U . . .
H11A H 1.164898 0.247462 0.991069 0.286 Uiso 1 1 calc R U . . .
H11B H 1.094628 0.216027 0.936421 0.286 Uiso 1 1 calc R U . . .
H11C H 1.165469 0.202404 1.017460 0.286 Uiso 1 1 calc R U . . .
C12 C 1.1014(6) 0.2482(3) 1.1000(5) 0.143(4) Uani 1 1 d . U . . .
H12A H 1.124678 0.225120 1.132789 0.214 Uiso 1 1 calc R U . . .
H12B H 1.055662 0.261889 1.112889 0.214 Uiso 1 1 calc R U . . .
H12C H 1.151656 0.266451 1.106623 0.214 Uiso 1 1 calc R U . . .
C13 C 0.7887(3) 0.26468(12) 0.7787(3) 0.0458(10) Uani 1 1 d . . . . .
H13 H 0.775103 0.285785 0.739674 0.055 Uiso 1 1 calc R U . . .
C14 C 0.7022(3) 0.25849(14) 0.7926(3) 0.0505(11) Uani 1 1 d . . . . .
H14A H 0.713698 0.238548 0.831950 0.076 Uiso 1 1 calc R U . . .
H14B H 0.652819 0.249320 0.746501 0.076 Uiso 1 1 calc R U . . .
H14C H 0.684622 0.283659 0.808375 0.076 Uiso 1 1 calc R U . . .
C15 C 0.8110(5) 0.22676(14) 0.7466(4) 0.0710(16) Uani 1 1 d . . . . .
H15A H 0.870892 0.229407 0.744834 0.107 Uiso 1 1 calc R U . . .
H15B H 0.764666 0.222369 0.696023 0.107 Uiso 1 1 calc R U . . .
H15C H 0.811600 0.204144 0.778440 0.107 Uiso 1 1 calc R U . . .
C16 C 0.5396(2) 0.32832(10) 0.8366(2) 0.0274(7) Uani 1 1 d . . . . .
C17 C 0.5928(2) 0.31853(11) 0.9122(2) 0.0304(8) Uani 1 1 d . . . . .
C18 C 0.5577(3) 0.29395(12) 0.9513(2) 0.0351(8) Uani 1 1 d . . . . .
H18 H 0.594119 0.288392 1.002370 0.042 Uiso 1 1 calc R U . . .
C19 C 0.4719(3) 0.27732(12) 0.9187(2) 0.0372(9) Uani 1 1 d . . . . .
C20 C 0.4228(3) 0.28427(11) 0.8437(2) 0.0356(9) Uani 1 1 d . . . . .
H20 H 0.365149 0.271793 0.819479 0.043 Uiso 1 1 calc R U . . .
C21 C 0.4543(2) 0.30891(11) 0.8018(2) 0.0299(8) Uani 1 1 d . . . . .
C22 C 0.6885(3) 0.33385(13) 0.9565(2) 0.0374(9) Uani 1 1 d . . . . .
H22 H 0.708450 0.348607 0.921288 0.045 Uiso 1 1 calc R U . . .
C23 C 0.7557(3) 0.29974(15) 0.9906(3) 0.0474(11) Uani 1 1 d . . . . .
H23A H 0.741080 0.286372 1.028923 0.071 Uiso 1 1 calc R U . . .
H23B H 0.817781 0.310351 1.013269 0.071 Uiso 1 1 calc R U . . .
H23C H 0.751252 0.280677 0.951340 0.071 Uiso 1 1 calc R U . . .
C24 C 0.6915(3) 0.36256(15) 1.0177(3) 0.0522(12) Uani 1 1 d . . . . .
H24A H 0.649573 0.384674 0.995381 0.078 Uiso 1 1 calc R U . . .
H24B H 0.753559 0.372867 1.043430 0.078 Uiso 1 1 calc R U . . .
H24C H 0.673447 0.348627 1.053582 0.078 Uiso 1 1 calc R U . . .
C25 C 0.4295(3) 0.25411(15) 0.9638(3) 0.0505(11) Uani 1 1 d . . . . .
H25 H 0.385316 0.234712 0.929186 0.061 Uiso 1 1 calc R U . . .
C26 C 0.3761(5) 0.2824(2) 0.9918(4) 0.091(2) Uani 1 1 d . . . . .
H26A H 0.418390 0.300229 1.029540 0.137 Uiso 1 1 calc R U . . .
H26B H 0.341259 0.267127 1.013994 0.137 Uiso 1 1 calc R U . . .
H26C H 0.334191 0.298176 0.949857 0.137 Uiso 1 1 calc R U . . .
C27 C 0.4988(4) 0.2304(2) 1.0293(4) 0.086(2) Uani 1 1 d . . . . .
H27A H 0.537944 0.248863 1.067593 0.128 Uiso 1 1 calc R U . . .
H27B H 0.536310 0.214064 1.011249 0.128 Uiso 1 1 calc R U . . .
H27C H 0.466369 0.213229 1.050936 0.128 Uiso 1 1 calc R U . . .
C28 C 0.3940(3) 0.31312(12) 0.7195(2) 0.0366(9) Uani 1 1 d . . . . .
H28 H 0.424631 0.332005 0.697485 0.044 Uiso 1 1 calc R U . . .
C29 C 0.3010(3) 0.33060(14) 0.7068(3) 0.0450(10) Uani 1 1 d . . . . .
H29A H 0.266236 0.335274 0.653271 0.068 Uiso 1 1 calc R U . . .
H29B H 0.309297 0.355803 0.733899 0.068 Uiso 1 1 calc R U . . .
H29C H 0.267710 0.311937 0.725103 0.068 Uiso 1 1 calc R U . . .
C30 C 0.3845(4) 0.27344(15) 0.6795(3) 0.0579(13) Uani 1 1 d . . . . .
H30A H 0.444865 0.263814 0.686004 0.087 Uiso 1 1 calc R U . . .
H30B H 0.346623 0.276881 0.626157 0.087 Uiso 1 1 calc R U . . .
H30C H 0.355813 0.254080 0.700726 0.087 Uiso 1 1 calc R U . . .
C31 C 0.4615(2) 0.40395(11) 0.7444(2) 0.0330(8) Uani 1 1 d . . . . .
C32 C 0.4091(3) 0.41225(14) 0.6681(3) 0.0432(10) Uani 1 1 d . . . . .
C33 C 0.3322(3) 0.43620(15) 0.6484(3) 0.0576(14) Uani 1 1 d . . . . .
H33 H 0.298629 0.441777 0.596868 0.069 Uiso 1 1 calc R U . . .
C34 C 0.3021(3) 0.45219(17) 0.6986(4) 0.0739(19) Uani 1 1 d . . . . .
C35 C 0.3532(3) 0.44427(17) 0.7719(3) 0.0648(16) Uani 1 1 d . . . . .
H35 H 0.334445 0.455408 0.808115 0.078 Uiso 1 1 calc R U . . .
C36 C 0.4318(2) 0.42062(12) 0.7972(3) 0.0397(10) Uani 1 1 d . . . . .
C37 C 0.4266(3) 0.39569(19) 0.6020(3) 0.0630(16) Uani 1 1 d . . . . .
H37A H 0.484920 0.380339 0.620873 0.076 Uiso 0.29(2) 1 calc R U P B 1
H37B H 0.481044 0.377981 0.623969 0.076 Uiso 0.71(2) 1 calc R U P B 2
C38A C 0.4452(13) 0.4438(9) 0.5750(11) 0.044(4) Uani 0.29(2) 1 d . U P B 1
H38A H 0.386666 0.457503 0.550727 0.066 Uiso 0.29(2) 1 calc R U P B 1
H38B H 0.474772 0.441762 0.539968 0.066 Uiso 0.29(2) 1 calc R U P B 1
H38C H 0.484328 0.458769 0.619263 0.066 Uiso 0.29(2) 1 calc R U P B 1
C38B C 0.4469(5) 0.4242(4) 0.5518(5) 0.054(3) Uani 0.71(2) 1 d . U P B 2
H38D H 0.394305 0.441584 0.527151 0.082 Uiso 0.71(2) 1 calc R U P B 2
H38E H 0.459520 0.409273 0.513911 0.082 Uiso 0.71(2) 1 calc R U P B 2
H38F H 0.500167 0.440252 0.581445 0.082 Uiso 0.71(2) 1 calc R U P B 2
C39 C 0.3496(4) 0.3698(2) 0.5503(3) 0.0676(16) Uani 1 1 d . . . . .
H39A H 0.295303 0.386162 0.524907 0.101 Uiso 1 1 calc R U . . .
H39B H 0.335913 0.349073 0.579507 0.101 Uiso 1 1 calc R U . . .
H39C H 0.367800 0.357377 0.513048 0.101 Uiso 1 1 calc R U . . .
C40A C 0.2268(5) 0.4859(3) 0.6580(5) 0.0426(19) Uani 0.508(11) 1 d . U P C 1
H40A H 0.252185 0.504627 0.631495 0.051 Uiso 0.508(11) 1 calc R U P C 1
C40B C 0.2075(5) 0.4706(3) 0.6878(6) 0.0429(19) Uani 0.492(11) 1 d . U P C 2
H40B H 0.181019 0.452950 0.715011 0.051 Uiso 0.492(11) 1 calc R U P C 2
C41 C 0.1448(3) 0.46635(19) 0.6016(3) 0.0608(14) Uani 1 1 d . U . . .
H41A H 0.132000 0.441847 0.622723 0.091 Uiso 0.508(11) 1 calc R U P C 1
H41B H 0.155864 0.459961 0.557040 0.091 Uiso 0.508(11) 1 calc R U P C 1
H41C H 0.092575 0.484343 0.587925 0.091 Uiso 0.508(11) 1 calc R U P C 1
H41D H 0.141911 0.438356 0.586970 0.091 Uiso 0.492(11) 1 calc R U P C 2
H41E H 0.170337 0.482128 0.572504 0.091 Uiso 0.492(11) 1 calc R U P C 2
H41F H 0.083414 0.475905 0.592018 0.091 Uiso 0.492(11) 1 calc R U P C 2
C42 C 0.2118(5) 0.5078(2) 0.7165(4) 0.102(3) Uani 1 1 d . U . . .
H42A H 0.167049 0.528901 0.693825 0.153 Uiso 0.508(11) 1 calc R U P C 1
H42B H 0.269316 0.519540 0.750871 0.153 Uiso 0.508(11) 1 calc R U P C 1
H42C H 0.188863 0.489595 0.744122 0.153 Uiso 0.508(11) 1 calc R U P C 1
H42D H 0.150546 0.516358 0.709688 0.153 Uiso 0.492(11) 1 calc R U P C 2
H42E H 0.236421 0.526261 0.690598 0.153 Uiso 0.492(11) 1 calc R U P C 2
H42F H 0.251438 0.507478 0.769940 0.153 Uiso 0.492(11) 1 calc R U P C 2
C43 C 0.4808(3) 0.41462(13) 0.8802(3) 0.0439(10) Uani 1 1 d . . . . .
H43 H 0.537102 0.398937 0.888625 0.053 Uiso 1 1 calc R U . . .
C44 C 0.5112(3) 0.45345(16) 0.9232(3) 0.0641(15) Uani 1 1 d . . . . .
H44A H 0.549918 0.468190 0.903979 0.096 Uiso 1 1 calc R U . . .
H44B H 0.545617 0.447667 0.976362 0.096 Uiso 1 1 calc R U . . .
H44C H 0.457589 0.469475 0.916939 0.096 Uiso 1 1 calc R U . . .
C45 C 0.4242(3) 0.39029(16) 0.9129(3) 0.0568(13) Uani 1 1 d . . . . .
H45A H 0.369756 0.405355 0.907751 0.085 Uiso 1 1 calc R U . . .
H45B H 0.460867 0.384948 0.965855 0.085 Uiso 1 1 calc R U . . .
H45C H 0.406055 0.365080 0.885788 0.085 Uiso 1 1 calc R U . . .
C46 C 0.9548(2) 0.43230(11) 0.79213(19) 0.0265(7) Uani 1 1 d . . . . .
C47 C 1.0365(2) 0.41296(12) 0.7985(2) 0.0325(8) Uani 1 1 d . . . . .
C48 C 1.1202(3) 0.43057(13) 0.8385(2) 0.0393(9) Uani 1 1 d . . . . .
H48 H 1.173566 0.417716 0.839774 0.047 Uiso 1 1 calc R U . . .
C49 C 1.1294(2) 0.46543(14) 0.8761(2) 0.0414(10) Uani 1 1 d . . . . .
C50 C 1.0496(3) 0.48411(13) 0.8724(2) 0.0374(9) Uani 1 1 d . . . . .
H50 H 1.054120 0.508351 0.898558 0.045 Uiso 1 1 calc R U . . .
C51 C 0.9640(2) 0.46815(12) 0.8314(2) 0.0297(8) Uani 1 1 d . . . . .
C52 C 1.0381(3) 0.37334(12) 0.7617(2) 0.0385(9) Uani 1 1 d . . . . .
H52 H 0.973855 0.363643 0.737201 0.046 Uiso 1 1 calc R U . . .
C53 C 1.0748(3) 0.37789(14) 0.7005(3) 0.0489(11) Uani 1 1 d . . . . .
H53A H 1.037371 0.397147 0.663106 0.073 Uiso 1 1 calc R U . . .
H53B H 1.072496 0.352137 0.676359 0.073 Uiso 1 1 calc R U . . .
H53C H 1.137938 0.387296 0.722933 0.073 Uiso 1 1 calc R U . . .
C54 C 1.0932(3) 0.34171(15) 0.8183(3) 0.0563(13) Uani 1 1 d . . . . .
H54A H 1.156291 0.350750 0.844266 0.084 Uiso 1 1 calc R U . . .
H54B H 1.092139 0.316770 0.792107 0.084 Uiso 1 1 calc R U . . .
H54C H 1.066429 0.337406 0.854822 0.084 Uiso 1 1 calc R U . . .
C55 C 1.2248(3) 0.48166(17) 0.9204(3) 0.0561(13) Uani 1 1 d . . . . .
H55 H 1.260094 0.477093 0.888989 0.067 Uiso 1 1 calc R U . . .
C56 C 1.2720(3) 0.45791(19) 0.9914(3) 0.0626(15) Uani 1 1 d . . . . .
H56A H 1.336206 0.465779 1.015064 0.094 Uiso 1 1 calc R U . . .
H56B H 1.267902 0.429521 0.979304 0.094 Uiso 1 1 calc R U . . .
H56C H 1.242558 0.463071 1.025764 0.094 Uiso 1 1 calc R U . . .
C57 C 1.2299(4) 0.5240(2) 0.9361(4) 0.085(2) Uani 1 1 d . . . . .
H57A H 1.199486 0.529725 0.969628 0.128 Uiso 1 1 calc R U . . .
H57B H 1.199757 0.538727 0.889307 0.128 Uiso 1 1 calc R U . . .
H57C H 1.293880 0.532124 0.960081 0.128 Uiso 1 1 calc R U . . .
C58 C 0.8822(2) 0.49092(12) 0.8325(2) 0.0316(8) Uani 1 1 d . . . . .
H58 H 0.826154 0.478184 0.794963 0.038 Uiso 1 1 calc R U . . .
C59 C 0.8807(3) 0.53427(13) 0.8109(2) 0.0429(10) Uani 1 1 d . . . . .
H59A H 0.825120 0.546847 0.810028 0.064 Uiso 1 1 calc R U . . .
H59B H 0.881778 0.536157 0.761251 0.064 Uiso 1 1 calc R U . . .
H59C H 0.934063 0.547839 0.847499 0.064 Uiso 1 1 calc R U . . .
C60 C 0.8772(3) 0.48746(15) 0.9084(2) 0.0462(11) Uani 1 1 d . . . . .
H60A H 0.930446 0.500438 0.946446 0.069 Uiso 1 1 calc R U . . .
H60B H 0.876491 0.459340 0.921238 0.069 Uiso 1 1 calc R U . . .
H60C H 0.821588 0.500374 0.906541 0.069 Uiso 1 1 calc R U . . .
C61 C 0.8484(2) 0.40134(10) 0.6363(2) 0.0257(7) Uani 1 1 d . . . . .
C62 C 0.8453(3) 0.36522(11) 0.5987(2) 0.0339(8) Uani 1 1 d . . . . .
C63 C 0.8571(3) 0.36512(12) 0.5315(2) 0.0439(10) Uani 1 1 d . . . . .
H63 H 0.854822 0.340464 0.507161 0.053 Uiso 1 1 calc R U . . .
C64 C 0.8718(3) 0.39935(13) 0.4993(3) 0.0449(10) Uani 1 1 d . . . . .
C65 C 0.8714(3) 0.43470(12) 0.5349(2) 0.0369(9) Uani 1 1 d . . . . .
H65 H 0.880046 0.458773 0.513185 0.044 Uiso 1 1 calc R U . . .
C66 C 0.8589(2) 0.43652(10) 0.60111(19) 0.0259(7) Uani 1 1 d . . . . .
C67 C 0.8278(3) 0.32541(11) 0.6267(3) 0.0399(9) Uani 1 1 d . . . . .
H67 H 0.829500 0.329466 0.677960 0.048 Uiso 1 1 calc R U . . .
C68 C 0.8997(4) 0.29417(13) 0.6323(3) 0.0563(13) Uani 1 1 d . . . . .
H68A H 0.897944 0.288967 0.582359 0.084 Uiso 1 1 calc R U . . .
H68B H 0.886916 0.269533 0.652998 0.084 Uiso 1 1 calc R U . . .
H68C H 0.960161 0.304024 0.664944 0.084 Uiso 1 1 calc R U . . .
C69 C 0.7338(3) 0.31028(13) 0.5770(3) 0.0520(12) Uani 1 1 d . . . . .
H69A H 0.732060 0.303852 0.527506 0.078 Uiso 1 1 calc R U . . .
H69B H 0.688481 0.330826 0.572076 0.078 Uiso 1 1 calc R U . . .
H69C H 0.720191 0.286367 0.599218 0.078 Uiso 1 1 calc R U . . .
C70 C 0.8882(4) 0.39907(15) 0.4276(3) 0.0657(15) Uani 1 1 d D . . . .
H70A H 0.850591 0.421593 0.397423 0.079 Uiso 0.52(2) 1 calc R U P D 1
H70B H 0.883625 0.427044 0.409200 0.079 Uiso 0.48(2) 1 calc R U P D 2
C71A C 0.8507(16) 0.3634(6) 0.3808(15) 0.077(6) Uani 0.52(2) 1 d D U P D 1
H71A H 0.845078 0.368504 0.329806 0.116 Uiso 0.52(2) 1 calc R U P D 1
H71B H 0.790499 0.357270 0.379972 0.116 Uiso 0.52(2) 1 calc R U P D 1
H71C H 0.891563 0.340784 0.401796 0.116 Uiso 0.52(2) 1 calc R U P D 1
C72A C 0.9821(8) 0.4096(6) 0.4404(8) 0.083(4) Uani 0.52(2) 1 d D U P D 1
H72A H 0.999962 0.433769 0.470874 0.125 Uiso 0.52(2) 1 calc R U P D 1
H72B H 0.986022 0.414284 0.392306 0.125 Uiso 0.52(2) 1 calc R U P D 1
H72C H 1.022972 0.387797 0.466601 0.125 Uiso 0.52(2) 1 calc R U P D 1
C71B C 0.8217(18) 0.3747(9) 0.3672(17) 0.085(7) Uani 0.48(2) 1 d D U P D 2
H71D H 0.826090 0.346957 0.383663 0.127 Uiso 0.48(2) 1 calc R U P D 2
H71E H 0.835069 0.376341 0.322592 0.127 Uiso 0.48(2) 1 calc R U P D 2
H71F H 0.760052 0.384609 0.355488 0.127 Uiso 0.48(2) 1 calc R U P D 2
C72B C 0.9841(7) 0.3848(6) 0.4469(9) 0.093(4) Uani 0.48(2) 1 d D U P D 2
H72D H 1.026715 0.401129 0.487326 0.139 Uiso 0.48(2) 1 calc R U P D 2
H72E H 0.998364 0.386890 0.402787 0.139 Uiso 0.48(2) 1 calc R U P D 2
H72F H 0.989410 0.356978 0.463139 0.139 Uiso 0.48(2) 1 calc R U P D 2
C73 C 0.8570(2) 0.47790(10) 0.6320(2) 0.0254(7) Uani 1 1 d . . . . .
H73 H 0.848174 0.474647 0.679548 0.031 Uiso 1 1 calc R U . . .
C74 C 0.7766(3) 0.50209(12) 0.5782(2) 0.0356(8) Uani 1 1 d . . . . .
H74A H 0.780991 0.504108 0.529751 0.053 Uiso 1 1 calc R U . . .
H74B H 0.777961 0.528783 0.598720 0.053 Uiso 1 1 calc R U . . .
H74C H 0.719499 0.488892 0.571770 0.053 Uiso 1 1 calc R U . . .
C75 C 0.9464(3) 0.49980(12) 0.6508(2) 0.0370(9) Uani 1 1 d . . . . .
H75A H 0.996512 0.483929 0.686040 0.055 Uiso 1 1 calc R U . . .
H75B H 0.944015 0.525512 0.673532 0.055 Uiso 1 1 calc R U . . .
H75C H 0.956177 0.504082 0.605017 0.055 Uiso 1 1 calc R U . . .
Li Li 0.4772(5) 0.3984(2) 0.2787(5) 0.0508(19) Uani 1 1 d . . . . .
O1 O 0.3745(3) 0.37768(15) 0.1676(2) 0.0832(12) Uani 1 1 d . . . . .
O2 O 0.5545(3) 0.39300(14) 0.2123(2) 0.0833(13) Uani 1 1 d D . . . .
O3A O 0.4329(3) 0.45772(14) 0.2643(3) 0.0445(13) Uiso 0.670(9) 1 d D U P E 1
O3B O 0.4684(8) 0.4538(3) 0.2451(6) 0.055(3) Uiso 0.330(9) 1 d D U P E 2
O4 O 0.5795(3) 0.42344(14) 0.3748(2) 0.0891(14) Uani 1 1 d D . . . .
O6 O 0.3803(3) 0.39061(16) 0.3294(4) 0.1151(19) Uani 1 1 d D . . . .
O5 O 0.5074(2) 0.34078(10) 0.3205(2) 0.0591(9) Uani 1 1 d D . . . .
C76 C 0.4185(6) 0.3665(3) 0.1257(5) 0.124(3) Uani 1 1 d . . . . .
H76A H 0.376877 0.370196 0.072583 0.149 Uiso 1 1 calc R U . . .
H76B H 0.431318 0.337717 0.133589 0.149 Uiso 1 1 calc R U . . .
C77 C 0.5018(7) 0.3862(4) 0.1378(5) 0.144(4) Uani 1 1 d . . . . .
H77A H 0.536875 0.369925 0.116466 0.172 Uiso 1 1 calc R U . . .
H77B H 0.488099 0.411981 0.111019 0.172 Uiso 1 1 calc R U . . .
C78 C 0.2883(5) 0.3642(3) 0.1479(5) 0.116(3) Uani 1 1 d . . . . .
H78A H 0.263859 0.374482 0.182985 0.174 Uiso 1 1 calc R U . . .
H78B H 0.250164 0.373235 0.097248 0.174 Uiso 1 1 calc R U . . .
H78C H 0.288700 0.335070 0.149331 0.174 Uiso 1 1 calc R U . . .
C79A C 0.6226(8) 0.4225(4) 0.2253(8) 0.104(4) Uani 0.627(13) 1 d D U P F 1
H79A H 0.657326 0.425710 0.279237 0.156 Uiso 0.627(13) 1 calc R U P F 1
H79B H 0.663744 0.414275 0.202014 0.156 Uiso 0.627(13) 1 calc R U P F 1
H79C H 0.593716 0.447761 0.203639 0.156 Uiso 0.627(13) 1 calc R U P F 1
C79B C 0.6482(10) 0.3855(8) 0.2250(15) 0.116(5) Uani 0.373(13) 1 d D U P F 2
H79D H 0.687257 0.390115 0.277777 0.175 Uiso 0.373(13) 1 calc R U P F 2
H79E H 0.654710 0.357877 0.212013 0.175 Uiso 0.373(13) 1 calc R U P F 2
H79F H 0.666264 0.403406 0.193814 0.175 Uiso 0.373(13) 1 calc R U P F 2
C80A C 0.5095(9) 0.4856(3) 0.3065(7) 0.103(4) Uani 0.670(9) 1 d D U P E 1
H80A H 0.487762 0.513020 0.308042 0.124 Uiso 0.670(9) 1 calc R U P E 1
H80B H 0.557136 0.485908 0.286440 0.124 Uiso 0.670(9) 1 calc R U P E 1
C81A C 0.5432(7) 0.4636(2) 0.3870(7) 0.100(4) Uani 0.670(9) 1 d D U P E 1
H81A H 0.591682 0.479187 0.425864 0.120 Uiso 0.670(9) 1 calc R U P E 1
H81B H 0.491875 0.460094 0.402355 0.120 Uiso 0.670(9) 1 calc R U P E 1
C80B C 0.488(2) 0.4809(7) 0.3112(11) 0.102(4) Uani 0.330(9) 1 d D U P E 2
H80C H 0.434322 0.480792 0.324790 0.123 Uiso 0.330(9) 1 calc R U P E 2
H80D H 0.495526 0.508419 0.296790 0.123 Uiso 0.330(9) 1 calc R U P E 2
C81B C 0.5776(16) 0.4680(3) 0.3836(16) 0.105(4) Uani 0.330(9) 1 d D U P E 2
H81C H 0.633064 0.480572 0.382840 0.126 Uiso 0.330(9) 1 calc R U P E 2
H81D H 0.572024 0.475221 0.430715 0.126 Uiso 0.330(9) 1 calc R U P E 2
C82 C 0.3821(6) 0.4746(2) 0.1985(5) 0.114(3) Uani 1 1 d . . . . .
H82A H 0.331566 0.456807 0.169962 0.172 Uiso 0.670(9) 1 calc R U P E 1
H82B H 0.357746 0.499886 0.207189 0.172 Uiso 0.670(9) 1 calc R U P E 1
H82C H 0.419656 0.479295 0.170322 0.172 Uiso 0.670(9) 1 calc R U P E 1
H82D H 0.354480 0.461735 0.149443 0.172 Uiso 0.330(9) 1 calc R U P E 2
H82E H 0.339823 0.473156 0.223330 0.172 Uiso 0.330(9) 1 calc R U P E 2
H82F H 0.395090 0.502444 0.192205 0.172 Uiso 0.330(9) 1 calc R U P E 2
C83A C 0.6243(6) 0.4075(3) 0.4470(4) 0.071(2) Uani 0.670(9) 1 d D U P E 1
H83A H 0.649684 0.381473 0.443787 0.106 Uiso 0.670(9) 1 calc R U P E 1
H83B H 0.673564 0.425438 0.477231 0.106 Uiso 0.670(9) 1 calc R U P E 1
H83C H 0.580792 0.404649 0.470369 0.106 Uiso 0.670(9) 1 calc R U P E 1
C83B C 0.6144(13) 0.3836(5) 0.4196(11) 0.084(4) Uani 0.330(9) 1 d D U P E 2
H83D H 0.596282 0.361094 0.384883 0.126 Uiso 0.330(9) 1 calc R U P E 2
H83E H 0.680961 0.384369 0.445277 0.126 Uiso 0.330(9) 1 calc R U P E 2
H83F H 0.587768 0.380625 0.456463 0.126 Uiso 0.330(9) 1 calc R U P E 2
C84A C 0.4782(15) 0.3344(9) 0.3792(11) 0.106(4) Uani 0.319(12) 1 d D U P G 1
H84A H 0.519973 0.347937 0.425188 0.128 Uiso 0.319(12) 1 calc R U P G 1
H84B H 0.478768 0.305590 0.389876 0.128 Uiso 0.319(12) 1 calc R U P G 1
C84B C 0.4489(10) 0.3228(3) 0.3490(10) 0.111(4) Uani 0.681(12) 1 d D U P G 2
H84C H 0.485690 0.311462 0.398813 0.133 Uiso 0.681(12) 1 calc R U P G 2
H84D H 0.416069 0.300661 0.315641 0.133 Uiso 0.681(12) 1 calc R U P G 2
C85 C 0.3822(6) 0.3508(2) 0.3556(6) 0.115(3) Uani 1 1 d D . . . .
H85A H 0.338596 0.334058 0.315416 0.139 Uiso 0.319(12) 1 calc R U P G 1
H85B H 0.364458 0.350472 0.398595 0.139 Uiso 0.319(12) 1 calc R U P G 1
H85C H 0.320912 0.339196 0.328522 0.139 Uiso 0.681(12) 1 calc R U P G 2
H85D H 0.392740 0.352164 0.409055 0.139 Uiso 0.681(12) 1 calc R U P G 2
C86A C 0.4963(19) 0.3044(4) 0.2893(13) 0.096(4) Uani 0.319(12) 1 d D U P G 1
H86A H 0.514544 0.304921 0.247133 0.144 Uiso 0.319(12) 1 calc R U P G 1
H86B H 0.534071 0.285173 0.326620 0.144 Uiso 0.319(12) 1 calc R U P G 1
H86C H 0.432155 0.296545 0.271552 0.144 Uiso 0.319(12) 1 calc R U P G 1
C86B C 0.5729(7) 0.3166(2) 0.3168(6) 0.079(3) Uani 0.681(12) 1 d D U P G 2
H86D H 0.610418 0.331409 0.296497 0.118 Uiso 0.681(12) 1 calc R U P G 2
H86E H 0.611228 0.306994 0.367037 0.118 Uiso 0.681(12) 1 calc R U P G 2
H86F H 0.544445 0.293965 0.284278 0.118 Uiso 0.681(12) 1 calc R U P G 2
C87 C 0.3209(6) 0.4139(3) 0.3405(5) 0.119(3) Uani 1 1 d . . . . .
H87A H 0.323602 0.440537 0.321210 0.179 Uiso 1 1 calc R U . . .
H87B H 0.259537 0.402990 0.314506 0.179 Uiso 1 1 calc R U . . .
H87C H 0.335499 0.415520 0.394209 0.179 Uiso 1 1 calc R U . . .
C88_1 C 0.1854(14) 0.2663(6) 0.2969(12) 0.293(10) Uiso 1 1 d D U . . .
H88A_1 H 0.182560 0.238400 0.310084 0.440 Uiso 1 1 calc R U . . .
H88B_1 H 0.198064 0.267810 0.251913 0.440 Uiso 1 1 calc R U . . .
H88C_1 H 0.233914 0.279838 0.338262 0.440 Uiso 1 1 calc R U . . .
C89_1 C 0.0984(14) 0.2855(6) 0.2826(14) 0.316(11) Uiso 1 1 d D U . . .
H89A_1 H 0.049748 0.271112 0.241717 0.380 Uiso 1 1 calc R U . . .
H89B_1 H 0.085535 0.283119 0.327915 0.380 Uiso 1 1 calc R U . . .
C90_1 C 0.0944(10) 0.3256(5) 0.2632(10) 0.230(7) Uiso 1 1 d D U . . .
H90A_1 H 0.113971 0.328618 0.221479 0.275 Uiso 1 1 calc R U . . .
H90B_1 H 0.137144 0.340820 0.306367 0.275 Uiso 1 1 calc R U . . .
C91_1 C -0.0003(9) 0.3425(4) 0.2401(8) 0.180(5) Uiso 1 1 d D U . . .
H91A_1 H -0.040140 0.333434 0.189115 0.216 Uiso 1 1 calc R U . . .
H91B_1 H -0.027296 0.333886 0.275111 0.216 Uiso 1 1 calc R U . . .
C92_1 C 0.0095(8) 0.3831(3) 0.2417(7) 0.159(4) Uiso 1 1 d D U . . .
H92A_1 H 0.044252 0.390749 0.211873 0.190 Uiso 1 1 calc R U . . .
H92B_1 H 0.044617 0.391772 0.293914 0.190 Uiso 1 1 calc R U . . .
C93_1 C -0.0793(5) 0.4034(2) 0.2119(5) 0.102(2) Uiso 1 1 d D U . . .
H93A_1 H -0.069819 0.432221 0.213928 0.153 Uiso 1 1 calc R U . . .
H93B_1 H -0.113819 0.395240 0.159921 0.153 Uiso 1 1 calc R U . . .
H93C_1 H -0.113455 0.396263 0.241913 0.153 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
Ge2 Si1A 2.467(8) . ?
Ge2 Si1B 2.470(8) . ?
Ge2 Si4 2.4800(9) . ?
Ge2 Ge1B 2.530(4) . ?
Ge2 Ge1A 2.559(2) . ?
Ge1A Si3 2.414(3) . ?
Ge1A Si2 2.450(3) . ?
Ge1A Si1A 2.674(7) . ?
Si1A Si2 2.339(8) . ?
Si1A Si3 2.343(8) . ?
Ge1B Si3 2.430(4) . ?
Ge1B Si2 2.447(4) . ?
Ge1B Si1B 2.669(7) . ?
Si1B Si3 2.340(9) . ?
Si1B Si2 2.343(9) . ?
Si3 C1 1.906(4) . ?
Si3 Si4 2.3440(13) . ?
Si2 C16 1.931(4) . ?
Si2 C31 1.934(4) . ?
Si4 C46 1.933(4) . ?
Si4 C61 1.935(4) . ?
C1 C6 1.406(6) . ?
C1 C2 1.424(6) . ?
C2 C3 1.394(6) . ?
C2 C7 1.500(7) . ?
C3 C4 1.356(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(9) . ?
C4 C10 1.553(8) . ?
C5 C6 1.385(6) . ?
C5 H5 0.9500 . ?
C6 C13 1.512(7) . ?
C7 C8 1.510(6) . ?
C7 C9 1.533(6) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.491(12) . ?
C10 C11 1.502(13) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.526(7) . ?
C13 C14 1.533(6) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.416(5) . ?
C16 C21 1.417(5) . ?
C17 C18 1.390(5) . ?
C17 C22 1.517(5) . ?
C18 C19 1.381(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(6) . ?
C19 C25 1.526(5) . ?
C20 C21 1.395(5) . ?
C20 H20 0.9500 . ?
C21 C28 1.514(6) . ?
C22 C24 1.523(7) . ?
C22 C23 1.532(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.523(8) . ?
C25 C27 1.538(8) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.523(6) . ?
C28 C29 1.529(6) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.413(6) . ?
C31 C32 1.414(6) . ?
C32 C33 1.392(6) . ?
C32 C37 1.532(7) . ?
C33 C34 1.366(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.360(8) . ?
C34 C40B 1.573(9) . ?
C34 C40A 1.613(9) . ?
C35 C36 1.403(6) . ?
C35 H35 0.9500 . ?
C36 C43 1.504(6) . ?
C37 C38B 1.498(9) . ?
C37 C39 1.518(8) . ?
C37 C38A 1.76(3) . ?
C37 H37A 1.0000 . ?
C37 H37B 1.0000 . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40A C42 1.460(12) . ?
C40A C41 1.487(10) . ?
C40A H40A 1.0000 . ?
C40B C42 1.361(12) . ?
C40B C41 1.582(11) . ?
C40B H40B 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 H41D 0.9800 . ?
C41 H41E 0.9800 . ?
C41 H41F 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 H42D 0.9800 . ?
C42 H42E 0.9800 . ?
C42 H42F 0.9800 . ?
C43 C44 1.524(6) . ?
C43 C45 1.539(7) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C51 1.406(5) . ?
C46 C47 1.423(5) . ?
C47 C48 1.386(6) . ?
C47 C52 1.520(6) . ?
C48 C49 1.360(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.402(6) . ?
C49 C55 1.524(6) . ?
C50 C51 1.389(5) . ?
C50 H50 0.9500 . ?
C51 C58 1.527(5) . ?
C52 C54 1.534(6) . ?
C52 C53 1.540(6) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C57 1.453(8) . ?
C55 C56 1.514(7) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.516(6) . ?
C58 C60 1.522(5) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.411(5) . ?
C61 C66 1.413(5) . ?
C62 C63 1.399(5) . ?
C62 C67 1.516(5) . ?
C63 C64 1.378(6) . ?
C63 H63 0.9500 . ?
C64 C65 1.379(6) . ?
C64 C70 1.526(6) . ?
C65 C66 1.389(5) . ?
C65 H65 0.9500 . ?
C66 C73 1.523(5) . ?
C67 C69 1.516(6) . ?
C67 C68 1.531(6) . ?
C67 H67 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C72A 1.468(8) . ?
C70 C71B 1.480(9) . ?
C70 C71A 1.482(8) . ?
C70 C72B 1.507(9) . ?
C70 H70A 1.0000 . ?
C70 H70B 1.0000 . ?
C71A H71A 0.9800 . ?
C71A H71B 0.9800 . ?
C71A H71C 0.9800 . ?
C72A H72A 0.9800 . ?
C72A H72B 0.9800 . ?
C72A H72C 0.9800 . ?
C71B H71D 0.9800 . ?
C71B H71E 0.9800 . ?
C71B H71F 0.9800 . ?
C72B H72D 0.9800 . ?
C72B H72E 0.9800 . ?
C72B H72F 0.9800 . ?
C73 C75 1.519(5) . ?
C73 C74 1.529(5) . ?
C73 H73 1.0000 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
Li O3B 1.961(13) . ?
Li O5 2.085(8) . ?
Li O3A 2.099(9) . ?
Li O4 2.109(9) . ?
Li O2 2.133(10) . ?
Li O6 2.168(11) . ?
Li O1 2.244(9) . ?
O1 C76 1.332(8) . ?
O1 C78 1.355(8) . ?
O2 C77 1.377(9) . ?
O2 C79A 1.420(10) . ?
O2 C79B 1.443(12) . ?
O3A C82 1.339(9) . ?
O3A C80A 1.502(9) . ?
O3B C82 1.490(13) . ?
O3B C80B 1.511(11) . ?
O4 C83A 1.406(9) . ?
O4 C81B 1.512(10) . ?
O4 C81A 1.529(9) . ?
O4 C83B 1.575(16) . ?
O6 C87 1.318(8) . ?
O6 C85 1.432(8) . ?
O5 C86A 1.348(11) . ?
O5 C86B 1.353(8) . ?
O5 C84B 1.405(8) . ?
O5 C84A 1.419(10) . ?
C76 C77 1.424(12) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79A H79A 0.9800 . ?
C79A H79B 0.9800 . ?
C79A H79C 0.9800 . ?
C79B H79D 0.9800 . ?
C79B H79E 0.9800 . ?
C79B H79F 0.9800 . ?
C80A C81A 1.621(14) . ?
C80A H80A 0.9900 . ?
C80A H80B 0.9900 . ?
C81A H81A 0.9900 . ?
C81A H81B 0.9900 . ?
C80B C81B 1.623(16) . ?
C80B H80C 0.9900 . ?
C80B H80D 0.9900 . ?
C81B H81C 0.9900 . ?
C81B H81D 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C82 H82D 0.9800 . ?
C82 H82E 0.9800 . ?
C82 H82F 0.9800 . ?
C83A H83A 0.9800 . ?
C83A H83B 0.9800 . ?
C83A H83C 0.9800 . ?
C83B H83D 0.9800 . ?
C83B H83E 0.9800 . ?
C83B H83F 0.9800 . ?
C84A C85 1.521(18) . ?
C84A H84A 0.9900 . ?
C84A H84B 0.9900 . ?
C84B C85 1.469(12) . ?
C84B H84C 0.9900 . ?
C84B H84D 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 H85C 0.9900 . ?
C85 H85D 0.9900 . ?
C86A H86A 0.9800 . ?
C86A H86B 0.9800 . ?
C86A H86C 0.9800 . ?
C86B H86D 0.9800 . ?
C86B H86E 0.9800 . ?
C86B H86F 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88_1 C89_1 1.460(14) . ?
C88_1 H88A_1 0.9800 . ?
C88_1 H88B_1 0.9800 . ?
C88_1 H88C_1 0.9800 . ?
C89_1 C90_1 1.394(14) . ?
C89_1 H89A_1 0.9900 . ?
C89_1 H89B_1 0.9900 . ?
C90_1 C91_1 1.509(12) . ?
C90_1 H90A_1 0.9900 . ?
C90_1 H90B_1 0.9900 . ?
C91_1 C92_1 1.375(11) . ?
C91_1 H91A_1 0.9900 . ?
C91_1 H91B_1 0.9900 . ?
C92_1 C93_1 1.472(10) . ?
C92_1 H92A_1 0.9900 . ?
C92_1 H92B_1 0.9900 . ?
C93_1 H93A_1 0.9800 . ?
C93_1 H93B_1 0.9800 . ?
C93_1 H93C_1 0.9800 . ?

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
Si1A Ge2 Si4 83.71(16) . . ?
Si1B Ge2 Si4 81.98(16) . . ?
Si1B Ge2 Ge1B 64.51(19) . . ?
Si4 Ge2 Ge1B 83.84(7) . . ?
Si1A Ge2 Ge1A 64.25(19) . . ?
Si4 Ge2 Ge1A 81.63(5) . . ?
Si3 Ge1A Si2 95.39(11) . . ?
Si3 Ge1A Ge2 81.77(7) . . ?
Si2 Ge1A Ge2 92.64(8) . . ?
Si3 Ge1A Si1A 54.56(18) . . ?
Si2 Ge1A Si1A 54.11(17) . . ?
Ge2 Ge1A Si1A 56.2(2) . . ?
Si2 Si1A Si3 100.4(4) . . ?
Si2 Si1A Ge2 97.8(3) . . ?
Si3 Si1A Ge2 85.2(2) . . ?
Si2 Si1A Ge1A 58.0(2) . . ?
Si3 Si1A Ge1A 57.1(2) . . ?
Ge2 Si1A Ge1A 59.53(17) . . ?
Si3 Ge1B Si2 95.04(16) . . ?
Si3 Ge1B Ge2 82.04(10) . . ?
Si2 Ge1B Ge2 93.42(11) . . ?
Si3 Ge1B Si1B 54.39(19) . . ?
Si2 Ge1B Si1B 54.31(19) . . ?
Ge2 Ge1B Si1B 56.6(2) . . ?
Si3 Si1B Si2 100.4(4) . . ?
Si3 Si1B Ge2 85.2(2) . . ?
Si2 Si1B Ge2 97.6(3) . . ?
Si3 Si1B Ge1B 57.6(2) . . ?
Si2 Si1B Ge1B 58.0(2) . . ?
Ge2 Si1B Ge1B 58.84(19) . . ?
C1 Si3 Si1B 136.6(2) . . ?
C1 Si3 Si1A 128.8(2) . . ?
C1 Si3 Si4 127.99(12) . . ?
Si1B Si3 Si4 87.8(2) . . ?
Si1A Si3 Si4 89.5(2) . . ?
C1 Si3 Ge1A 134.73(14) . . ?
Si1A Si3 Ge1A 68.39(16) . . ?
Si4 Si3 Ge1A 87.63(8) . . ?
C1 Si3 Ge1B 127.19(16) . . ?
Si1B Si3 Ge1B 68.01(17) . . ?
Si4 Si3 Ge1B 89.01(10) . . ?
C16 Si2 C31 105.60(15) . . ?
C16 Si2 Si1A 126.6(2) . . ?
C31 Si2 Si1A 112.5(3) . . ?
C16 Si2 Si1B 125.9(2) . . ?
C31 Si2 Si1B 117.3(3) . . ?
C16 Si2 Ge1B 125.62(15) . . ?
C31 Si2 Ge1B 111.09(15) . . ?
Si1B Si2 Ge1B 67.68(16) . . ?
C16 Si2 Ge1A 124.10(13) . . ?
C31 Si2 Ge1A 116.84(15) . . ?
Si1A Si2 Ge1A 67.84(16) . . ?
C46 Si4 C61 102.45(15) . . ?
C46 Si4 Si3 110.92(11) . . ?
C61 Si4 Si3 127.63(11) . . ?
C46 Si4 Ge2 128.80(12) . . ?
C61 Si4 Ge2 104.50(11) . . ?
Si3 Si4 Ge2 84.87(4) . . ?
C6 C1 C2 119.0(4) . . ?
C6 C1 Si3 122.6(3) . . ?
C2 C1 Si3 118.4(3) . . ?
C3 C2 C1 119.5(5) . . ?
C3 C2 C7 117.4(4) . . ?
C1 C2 C7 123.0(3) . . ?
C4 C3 C2 121.9(5) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 118.2(5) . . ?
C3 C4 C10 121.6(6) . . ?
C5 C4 C10 120.2(6) . . ?
C6 C5 C4 123.1(5) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C5 C6 C1 118.3(5) . . ?
C5 C6 C13 120.6(4) . . ?
C1 C6 C13 121.1(4) . . ?
C2 C7 C8 111.4(4) . . ?
C2 C7 C9 114.4(4) . . ?
C8 C7 C9 109.3(4) . . ?
C2 C7 H7 107.1 . . ?
C8 C7 H7 107.1 . . ?
C9 C7 H7 107.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C11 113.7(8) . . ?
C12 C10 C4 114.1(7) . . ?
C11 C10 C4 105.4(7) . . ?
C12 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
C4 C10 H10 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 C15 114.5(4) . . ?
C6 C13 C14 110.6(4) . . ?
C15 C13 C14 109.7(4) . . ?
C6 C13 H13 107.2 . . ?
C15 C13 H13 107.2 . . ?
C14 C13 H13 107.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 116.9(3) . . ?
C17 C16 Si2 124.6(3) . . ?
C21 C16 Si2 118.0(3) . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 C22 115.4(3) . . ?
C16 C17 C22 124.3(3) . . ?
C19 C18 C17 122.4(4) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C20 C19 C18 117.3(3) . . ?
C20 C19 C25 120.3(4) . . ?
C18 C19 C25 122.3(4) . . ?
C19 C20 C21 122.6(4) . . ?
C19 C20 H20 118.7 . . ?
C21 C20 H20 118.7 . . ?
C20 C21 C16 120.0(4) . . ?
C20 C21 C28 116.8(3) . . ?
C16 C21 C28 123.1(3) . . ?
C17 C22 C24 111.7(3) . . ?
C17 C22 C23 111.6(4) . . ?
C24 C22 C23 109.8(4) . . ?
C17 C22 H22 107.9 . . ?
C24 C22 H22 107.9 . . ?
C23 C22 H22 107.9 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C19 109.4(4) . . ?
C26 C25 C27 110.4(5) . . ?
C19 C25 C27 113.9(4) . . ?
C26 C25 H25 107.6 . . ?
C19 C25 H25 107.6 . . ?
C27 C25 H25 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C21 C28 C30 110.6(4) . . ?
C21 C28 C29 111.9(3) . . ?
C30 C28 C29 111.4(4) . . ?
C21 C28 H28 107.6 . . ?
C30 C28 H28 107.6 . . ?
C29 C28 H28 107.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 117.4(4) . . ?
C36 C31 Si2 117.4(3) . . ?
C32 C31 Si2 125.2(3) . . ?
C33 C32 C31 119.4(4) . . ?
C33 C32 C37 114.8(4) . . ?
C31 C32 C37 125.8(4) . . ?
C34 C33 C32 124.0(5) . . ?
C34 C33 H33 118.0 . . ?
C32 C33 H33 118.0 . . ?
C35 C34 C33 116.3(4) . . ?
C35 C34 C40B 111.0(6) . . ?
C33 C34 C40B 131.2(6) . . ?
C35 C34 C40A 132.0(6) . . ?
C33 C34 C40A 109.6(6) . . ?
C34 C35 C36 123.8(5) . . ?
C34 C35 H35 118.1 . . ?
C36 C35 H35 118.1 . . ?
C35 C36 C31 119.2(4) . . ?
C35 C36 C43 117.5(4) . . ?
C31 C36 C43 123.4(4) . . ?
C38B C37 C39 105.3(6) . . ?
C38B C37 C32 118.8(7) . . ?
C39 C37 C32 113.2(4) . . ?
C39 C37 C38A 121.2(8) . . ?
C32 C37 C38A 91.7(9) . . ?
C39 C37 H37A 109.8 . . ?
C32 C37 H37A 109.8 . . ?
C38A C37 H37A 109.8 . . ?
C38B C37 H37B 106.2 . . ?
C39 C37 H37B 106.2 . . ?
C32 C37 H37B 106.2 . . ?
C37 C38A H38A 109.5 . . ?
C37 C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C37 C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C37 C38B H38D 109.5 . . ?
C37 C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37 C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C42 C40A C41 115.3(7) . . ?
C42 C40A C34 107.3(6) . . ?
C41 C40A C34 108.5(6) . . ?
C42 C40A H40A 108.5 . . ?
C41 C40A H40A 108.5 . . ?
C34 C40A H40A 108.5 . . ?
C42 C40B C34 114.9(7) . . ?
C42 C40B C41 115.3(7) . . ?
C34 C40B C41 105.8(7) . . ?
C42 C40B H40B 106.7 . . ?
C34 C40B H40B 106.7 . . ?
C41 C40B H40B 106.7 . . ?
C40A C41 H41A 109.5 . . ?
C40A C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40A C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40B C41 H41D 109.5 . . ?
C40B C41 H41E 109.5 . . ?
H41D C41 H41E 109.5 . . ?
C40B C41 H41F 109.5 . . ?
H41D C41 H41F 109.5 . . ?
H41E C41 H41F 109.5 . . ?
C40A C42 H42A 109.5 . . ?
C40A C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40A C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40B C42 H42D 109.5 . . ?
C40B C42 H42E 109.5 . . ?
H42D C42 H42E 109.5 . . ?
C40B C42 H42F 109.5 . . ?
H42D C42 H42F 109.5 . . ?
H42E C42 H42F 109.5 . . ?
C36 C43 C44 113.1(4) . . ?
C36 C43 C45 112.3(4) . . ?
C44 C43 C45 109.7(4) . . ?
C36 C43 H43 107.1 . . ?
C44 C43 H43 107.1 . . ?
C45 C43 H43 107.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C51 C46 C47 117.0(3) . . ?
C51 C46 Si4 124.2(3) . . ?
C47 C46 Si4 118.8(3) . . ?
C48 C47 C46 120.2(4) . . ?
C48 C47 C52 116.4(3) . . ?
C46 C47 C52 123.4(3) . . ?
C49 C48 C47 122.9(4) . . ?
C49 C48 H48 118.6 . . ?
C47 C48 H48 118.6 . . ?
C48 C49 C50 117.4(4) . . ?
C48 C49 C55 118.8(4) . . ?
C50 C49 C55 123.8(4) . . ?
C51 C50 C49 121.8(4) . . ?
C51 C50 H50 119.1 . . ?
C49 C50 H50 119.1 . . ?
C50 C51 C46 120.6(3) . . ?
C50 C51 C58 117.0(4) . . ?
C46 C51 C58 122.4(3) . . ?
C47 C52 C54 112.5(4) . . ?
C47 C52 C53 111.4(3) . . ?
C54 C52 C53 109.9(3) . . ?
C47 C52 H52 107.6 . . ?
C54 C52 H52 107.6 . . ?
C53 C52 H52 107.6 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C57 C55 C56 111.0(5) . . ?
C57 C55 C49 115.5(4) . . ?
C56 C55 C49 110.4(4) . . ?
C57 C55 H55 106.4 . . ?
C56 C55 H55 106.4 . . ?
C49 C55 H55 106.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C60 110.1(3) . . ?
C59 C58 C51 113.4(3) . . ?
C60 C58 C51 111.0(3) . . ?
C59 C58 H58 107.4 . . ?
C60 C58 H58 107.4 . . ?
C51 C58 H58 107.4 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C66 117.0(3) . . ?
C62 C61 Si4 126.9(3) . . ?
C66 C61 Si4 116.1(2) . . ?
C63 C62 C61 120.1(3) . . ?
C63 C62 C67 116.8(3) . . ?
C61 C62 C67 123.1(3) . . ?
C64 C63 C62 122.6(4) . . ?
C64 C63 H63 118.7 . . ?
C62 C63 H63 118.7 . . ?
C63 C64 C65 117.0(4) . . ?
C63 C64 C70 122.6(4) . . ?
C65 C64 C70 120.4(4) . . ?
C64 C65 C66 122.7(4) . . ?
C64 C65 H65 118.7 . . ?
C66 C65 H65 118.7 . . ?
C65 C66 C61 120.5(3) . . ?
C65 C66 C73 116.4(3) . . ?
C61 C66 C73 123.2(3) . . ?
C69 C67 C62 110.2(4) . . ?
C69 C67 C68 109.9(4) . . ?
C62 C67 C68 112.9(3) . . ?
C69 C67 H67 107.9 . . ?
C62 C67 H67 107.9 . . ?
C68 C67 H67 107.9 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C72A C70 C71A 115.8(12) . . ?
C71B C70 C72B 110.9(13) . . ?
C72A C70 C64 112.7(6) . . ?
C71B C70 C64 113.6(17) . . ?
C71A C70 C64 113.2(13) . . ?
C72B C70 C64 107.9(7) . . ?
C72A C70 H70A 104.5 . . ?
C71A C70 H70A 104.5 . . ?
C64 C70 H70A 104.5 . . ?
C71B C70 H70B 108.1 . . ?
C72B C70 H70B 108.1 . . ?
C64 C70 H70B 108.1 . . ?
C70 C71A H71A 109.5 . . ?
C70 C71A H71B 109.5 . . ?
H71A C71A H71B 109.5 . . ?
C70 C71A H71C 109.5 . . ?
H71A C71A H71C 109.5 . . ?
H71B C71A H71C 109.5 . . ?
C70 C72A H72A 109.5 . . ?
C70 C72A H72B 109.5 . . ?
H72A C72A H72B 109.5 . . ?
C70 C72A H72C 109.5 . . ?
H72A C72A H72C 109.5 . . ?
H72B C72A H72C 109.5 . . ?
C70 C71B H71D 109.5 . . ?
C70 C71B H71E 109.5 . . ?
H71D C71B H71E 109.5 . . ?
C70 C71B H71F 109.5 . . ?
H71D C71B H71F 109.5 . . ?
H71E C71B H71F 109.5 . . ?
C70 C72B H72D 109.5 . . ?
C70 C72B H72E 109.5 . . ?
H72D C72B H72E 109.5 . . ?
C70 C72B H72F 109.5 . . ?
H72D C72B H72F 109.5 . . ?
H72E C72B H72F 109.5 . . ?
C75 C73 C66 111.8(3) . . ?
C75 C73 C74 111.1(3) . . ?
C66 C73 C74 111.1(3) . . ?
C75 C73 H73 107.5 . . ?
C66 C73 H73 107.5 . . ?
C74 C73 H73 107.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O3B Li O5 171.5(6) . . ?
O5 Li O3A 161.8(5) . . ?
O3B Li O4 81.1(4) . . ?
O5 Li O4 92.7(3) . . ?
O3A Li O4 80.8(3) . . ?
O3B Li O2 81.9(5) . . ?
O5 Li O2 93.4(4) . . ?
O3A Li O2 104.4(4) . . ?
O4 Li O2 98.1(4) . . ?
O3B Li O6 107.4(6) . . ?
O5 Li O6 78.7(3) . . ?
O3A Li O6 84.9(4) . . ?
O4 Li O6 94.9(4) . . ?
O2 Li O6 165.1(5) . . ?
O3B Li O1 92.6(4) . . ?
O5 Li O1 93.1(3) . . ?
O3A Li O1 95.1(3) . . ?
O4 Li O1 172.2(5) . . ?
O2 Li O1 76.4(3) . . ?
O6 Li O1 91.3(4) . . ?
C76 O1 C78 117.6(6) . . ?
C76 O1 Li 108.5(5) . . ?
C78 O1 Li 130.2(5) . . ?
C77 O2 C79A 113.9(8) . . ?
C77 O2 C79B 107.9(12) . . ?
C77 O2 Li 113.4(5) . . ?
C79A O2 Li 115.1(6) . . ?
C79B O2 Li 136.9(11) . . ?
C82 O3A C80A 108.1(7) . . ?
C82 O3A Li 125.0(5) . . ?
C80A O3A Li 111.3(7) . . ?
C82 O3B C80B 93.3(11) . . ?
C82 O3B Li 125.0(8) . . ?
C80B O3B Li 109.0(13) . . ?
C83A O4 C81A 104.6(7) . . ?
C81B O4 C83B 143.1(13) . . ?
C83A O4 Li 129.9(6) . . ?
C81B O4 Li 117.0(8) . . ?
C81A O4 Li 106.5(5) . . ?
C83B O4 Li 97.5(8) . . ?
C87 O6 C85 114.2(7) . . ?
C87 O6 Li 134.6(6) . . ?
C85 O6 Li 111.2(4) . . ?
C86B O5 C84B 114.7(6) . . ?
C86A O5 C84A 101.6(16) . . ?
C86A O5 Li 134.5(11) . . ?
C86B O5 Li 126.9(5) . . ?
C84B O5 Li 118.0(6) . . ?
C84A O5 Li 111.0(11) . . ?
O1 C76 C77 117.4(8) . . ?
O1 C76 H76A 107.9 . . ?
C77 C76 H76A 107.9 . . ?
O1 C76 H76B 107.9 . . ?
C77 C76 H76B 107.9 . . ?
H76A C76 H76B 107.2 . . ?
O2 C77 C76 112.9(7) . . ?
O2 C77 H77A 109.0 . . ?
C76 C77 H77A 109.0 . . ?
O2 C77 H77B 109.0 . . ?
C76 C77 H77B 109.0 . . ?
H77A C77 H77B 107.8 . . ?
O1 C78 H78A 109.5 . . ?
O1 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
O1 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O2 C79A H79A 109.5 . . ?
O2 C79A H79B 109.5 . . ?
H79A C79A H79B 109.5 . . ?
O2 C79A H79C 109.5 . . ?
H79A C79A H79C 109.5 . . ?
H79B C79A H79C 109.5 . . ?
O2 C79B H79D 109.5 . . ?
O2 C79B H79E 109.5 . . ?
H79D C79B H79E 109.5 . . ?
O2 C79B H79F 109.5 . . ?
H79D C79B H79F 109.5 . . ?
H79E C79B H79F 109.5 . . ?
O3A C80A C81A 97.3(8) . . ?
O3A C80A H80A 112.3 . . ?
C81A C80A H80A 112.3 . . ?
O3A C80A H80B 112.3 . . ?
C81A C80A H80B 112.3 . . ?
H80A C80A H80B 109.9 . . ?
O4 C81A C80A 104.6(10) . . ?
O4 C81A H81A 110.8 . . ?
C80A C81A H81A 110.8 . . ?
O4 C81A H81B 110.8 . . ?
C80A C81A H81B 110.8 . . ?
H81A C81A H81B 108.9 . . ?
O3B C80B C81B 112.8(19) . . ?
O3B C80B H80C 109.0 . . ?
C81B C80B H80C 109.0 . . ?
O3B C80B H80D 109.0 . . ?
C81B C80B H80D 109.0 . . ?
H80C C80B H80D 107.8 . . ?
O4 C81B C80B 102.6(15) . . ?
O4 C81B H81C 111.2 . . ?
C80B C81B H81C 111.2 . . ?
O4 C81B H81D 111.2 . . ?
C80B C81B H81D 111.2 . . ?
H81C C81B H81D 109.2 . . ?
O3A C82 H82A 109.5 . . ?
O3A C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
O3A C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O3B C82 H82D 109.5 . . ?
O3B C82 H82E 109.5 . . ?
H82D C82 H82E 109.5 . . ?
O3B C82 H82F 109.5 . . ?
H82D C82 H82F 109.5 . . ?
H82E C82 H82F 109.5 . . ?
O4 C83A H83A 109.5 . . ?
O4 C83A H83B 109.5 . . ?
H83A C83A H83B 109.5 . . ?
O4 C83A H83C 109.5 . . ?
H83A C83A H83C 109.5 . . ?
H83B C83A H83C 109.5 . . ?
O4 C83B H83D 109.5 . . ?
O4 C83B H83E 109.5 . . ?
H83D C83B H83E 109.5 . . ?
O4 C83B H83F 109.5 . . ?
H83D C83B H83F 109.5 . . ?
H83E C83B H83F 109.5 . . ?
O5 C84A C85 108.8(11) . . ?
O5 C84A H84A 109.9 . . ?
C85 C84A H84A 109.9 . . ?
O5 C84A H84B 109.9 . . ?
C85 C84A H84B 109.9 . . ?
H84A C84A H84B 108.3 . . ?
O5 C84B C85 112.6(7) . . ?
O5 C84B H84C 109.1 . . ?
C85 C84B H84C 109.1 . . ?
O5 C84B H84D 109.1 . . ?
C85 C84B H84D 109.1 . . ?
H84C C84B H84D 107.8 . . ?
O6 C85 C84B 118.7(6) . . ?
O6 C85 C84A 108.7(11) . . ?
O6 C85 H85A 109.9 . . ?
C84A C85 H85A 109.9 . . ?
O6 C85 H85B 109.9 . . ?
C84A C85 H85B 109.9 . . ?
H85A C85 H85B 108.3 . . ?
O6 C85 H85C 107.6 . . ?
C84B C85 H85C 107.6 . . ?
O6 C85 H85D 107.6 . . ?
C84B C85 H85D 107.6 . . ?
H85C C85 H85D 107.1 . . ?
O5 C86A H86A 109.5 . . ?
O5 C86A H86B 109.5 . . ?
H86A C86A H86B 109.5 . . ?
O5 C86A H86C 109.5 . . ?
H86A C86A H86C 109.5 . . ?
H86B C86A H86C 109.5 . . ?
O5 C86B H86D 109.5 . . ?
O5 C86B H86E 109.5 . . ?
H86D C86B H86E 109.5 . . ?
O5 C86B H86F 109.5 . . ?
H86D C86B H86F 109.5 . . ?
H86E C86B H86F 109.5 . . ?
O6 C87 H87A 109.5 . . ?
O6 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
O6 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C89_1 C88_1 H88A_1 109.5 . . ?
C89_1 C88_1 H88B_1 109.5 . . ?
H88A_1 C88_1 H88B_1 109.5 . . ?
C89_1 C88_1 H88C_1 109.5 . . ?
H88A_1 C88_1 H88C_1 109.5 . . ?
H88B_1 C88_1 H88C_1 109.5 . . ?
C90_1 C89_1 C88_1 114.6(18) . . ?
C90_1 C89_1 H89A_1 108.6 . . ?
C88_1 C89_1 H89A_1 108.6 . . ?
C90_1 C89_1 H89B_1 108.6 . . ?
C88_1 C89_1 H89B_1 108.6 . . ?
H89A_1 C89_1 H89B_1 107.6 . . ?
C89_1 C90_1 C91_1 112.1(16) . . ?
C89_1 C90_1 H90A_1 109.2 . . ?
C91_1 C90_1 H90A_1 109.2 . . ?
C89_1 C90_1 H90B_1 109.2 . . ?
C91_1 C90_1 H90B_1 109.2 . . ?
H90A_1 C90_1 H90B_1 107.9 . . ?
C92_1 C91_1 C90_1 106.0(12) . . ?
C92_1 C91_1 H91A_1 110.5 . . ?
C90_1 C91_1 H91A_1 110.5 . . ?
C92_1 C91_1 H91B_1 110.5 . . ?
C90_1 C91_1 H91B_1 110.5 . . ?
H91A_1 C91_1 H91B_1 108.7 . . ?
C91_1 C92_1 C93_1 111.7(11) . . ?
C91_1 C92_1 H92A_1 109.3 . . ?
C93_1 C92_1 H92A_1 109.3 . . ?
C91_1 C92_1 H92B_1 109.3 . . ?
C93_1 C92_1 H92B_1 109.3 . . ?
H92A_1 C92_1 H92B_1 107.9 . . ?
C92_1 C93_1 H93A_1 109.5 . . ?
C92_1 C93_1 H93B_1 109.5 . . ?
H93A_1 C93_1 H93B_1 109.5 . . ?
C92_1 C93_1 H93C_1 109.5 . . ?
H93A_1 C93_1 H93C_1 109.5 . . ?
H93B_1 C93_1 H93C_1 109.5 . . ?

_refine_diff_density_max         1.753
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.096


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

data_sh3748
_database_code_depnum_ccdc_archive 'CCDC 1921154'
loop_
_audit_author_name
_audit_author_address
'Volker Huch'
;Uni des Saarlandes
Germany
;
_audit_update_record             
;
2019-06-05 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT602_sh3748              
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info
RESPONSE: No remarkable, interpretable electron density in void
;
_vrf_PLAT220_sh3748              
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        6.3 Ratio
RESPONSE: disordered i prop groups
;
# Added during the CSD deposition process: Wednesday 05 June 2019 03:49 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C83 H131 Ge2 Li O2 Si4, 0.75(C10 H8)'
_chemical_formula_sum            'C90.50 H137 Ge2 Li O2 Si4'
_chemical_formula_weight         1521.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   38.5015(14)
_cell_length_b                   25.0063(10)
_cell_length_c                   25.1216(9)
_cell_angle_alpha                90
_cell_angle_beta                 119.264(2)
_cell_angle_gamma                90
_cell_volume                     21099.8(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    152(2)
_cell_measurement_reflns_used    6608
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      24.75

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.958
_exptl_crystal_F_000             6552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.473
_exptl_crystal_size_mid          0.352
_exptl_crystal_size_min          0.264
_exptl_absorpt_coefficient_mu    0.652
_shelx_estimated_absorpt_T_min   0.748
_shelx_estimated_absorpt_T_max   0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7060
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      152(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            93773
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.015
_diffrn_reflns_theta_max         27.167
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             23385
_reflns_number_gt                14666
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0700P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23385
_refine_ls_number_parameters     998
_refine_ls_number_restraints     505
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0707
_refine_ls_wR_factor_ref         0.2217
_refine_ls_wR_factor_gt          0.2086
_refine_ls_goodness_of_fit_ref   1.732
_refine_ls_restrained_S_all      1.768
_refine_ls_shift/su_max          0.072
_refine_ls_shift/su_mean         0.001

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
Ge2 Ge 0.28046(2) 0.38957(2) 0.34734(2) 0.03228(14) Uani 1 1 d D . . . .
Ge1A Ge 0.34560(6) 0.43790(8) 0.37466(7) 0.0333(3) Uani 0.6349(19) 1 d D . P A
1
Si1A Si 0.3351(3) 0.3323(3) 0.3603(3) 0.0337(5) Uani 0.6349(19) 1 d D . P A 1
Ge1B Ge 0.33355(17) 0.3258(2) 0.35863(18) 0.0337(5) Uani 0.3651(19) 1 d D . P A
2
Si1B Si 0.3449(3) 0.4307(4) 0.3743(3) 0.0333(3) Uani 0.3651(19) 1 d D . P A 2
Si3 Si 0.33671(3) 0.38772(5) 0.28612(5) 0.0333(3) Uani 1 1 d D . . . .
Si4 Si 0.26792(3) 0.40221(5) 0.24237(5) 0.0353(3) Uani 1 1 d D . . . .
Si2 Si 0.38680(3) 0.36982(5) 0.44929(5) 0.0348(3) Uani 1 1 d D . . . .
C1 C 0.36680(12) 0.37676(17) 0.24513(17) 0.0380(10) Uani 1 1 d . . . . .
C2 C 0.36025(14) 0.33005(18) 0.2101(2) 0.0478(12) Uani 1 1 d . . . . .
C3 C 0.38194(15) 0.3218(2) 0.1794(2) 0.0593(14) Uani 1 1 d . . . . .
H3 H 0.377556 0.290155 0.156060 0.071 Uiso 1 1 calc R U . . .
C4 C 0.40970(15) 0.3589(2) 0.1821(2) 0.0604(14) Uani 1 1 d . . . . .
C5 C 0.41499(13) 0.4052(2) 0.21463(19) 0.0508(12) Uani 1 1 d . . . . .
H5 H 0.433272 0.431174 0.215551 0.061 Uiso 1 1 calc R U . . .
C6 C 0.39440(12) 0.41523(19) 0.24636(18) 0.0433(11) Uani 1 1 d . . . . .
C7 C 0.33150(16) 0.28573(19) 0.2054(2) 0.0593(14) Uani 1 1 d . . . . .
H7 H 0.313085 0.301603 0.218625 0.071 Uiso 1 1 calc R U . . .
C8 C 0.35281(18) 0.2405(2) 0.2482(3) 0.0727(16) Uani 1 1 d . . . . .
H8A H 0.374206 0.227495 0.241037 0.109 Uiso 1 1 calc R U . . .
H8B H 0.333988 0.211340 0.241043 0.109 Uiso 1 1 calc R U . . .
H8C H 0.364164 0.252941 0.290402 0.109 Uiso 1 1 calc R U . . .
C9 C 0.30551(18) 0.2649(2) 0.1403(2) 0.0800(19) Uani 1 1 d . . . . .
H9A H 0.321786 0.243198 0.128352 0.120 Uiso 1 1 calc R U . . .
H9B H 0.294241 0.295219 0.112225 0.120 Uiso 1 1 calc R U . . .
H9C H 0.283897 0.242988 0.138590 0.120 Uiso 1 1 calc R U . . .
C10 C 0.43183(17) 0.3492(3) 0.1461(3) 0.0819(18) Uani 1 1 d . U . . .
H10 H 0.410605 0.343994 0.102815 0.098 Uiso 1 1 calc R U . . .
C11 C 0.4565(3) 0.3916(3) 0.1447(4) 0.156(4) Uani 1 1 d . U . . .
H11A H 0.480687 0.394224 0.184495 0.234 Uiso 1 1 calc R U . . .
H11B H 0.441885 0.425515 0.135509 0.234 Uiso 1 1 calc R U . . .
H11C H 0.463780 0.384135 0.113123 0.234 Uiso 1 1 calc R U . . .
C12 C 0.4530(3) 0.2953(4) 0.1666(5) 0.169(4) Uani 1 1 d . U . . .
H12A H 0.455440 0.279191 0.132998 0.253 Uiso 1 1 calc R U . . .
H12B H 0.437634 0.271568 0.178257 0.253 Uiso 1 1 calc R U . . .
H12C H 0.479631 0.300688 0.201660 0.253 Uiso 1 1 calc R U . . .
C13 C 0.40327(13) 0.46636(18) 0.28360(18) 0.0437(11) Uani 1 1 d . . . . .
H13 H 0.378338 0.476596 0.284151 0.052 Uiso 1 1 calc R U . . .
C14 C 0.43544(14) 0.4566(2) 0.3501(2) 0.0597(14) Uani 1 1 d . . . . .
H14A H 0.426462 0.428709 0.367940 0.089 Uiso 1 1 calc R U . . .
H14B H 0.440253 0.489775 0.373452 0.089 Uiso 1 1 calc R U . . .
H14C H 0.460138 0.445179 0.351191 0.089 Uiso 1 1 calc R U . . .
C15 C 0.41453(15) 0.5133(2) 0.2563(2) 0.0612(14) Uani 1 1 d . . . . .
H15A H 0.441532 0.507923 0.262760 0.092 Uiso 1 1 calc R U . . .
H15B H 0.413563 0.546497 0.276236 0.092 Uiso 1 1 calc R U . . .
H15C H 0.395752 0.515502 0.212502 0.092 Uiso 1 1 calc R U . . .
C16 C 0.44234(12) 0.3679(2) 0.47388(19) 0.0465(12) Uani 1 1 d . . . . .
C17 C 0.46042(13) 0.3319(2) 0.4506(2) 0.0582(14) Uani 1 1 d . . . . .
C18 C 0.50234(16) 0.3272(3) 0.4805(3) 0.0796(18) Uani 1 1 d . U . . .
H18 H 0.514149 0.301836 0.466020 0.095 Uiso 1 1 calc R U . . .
C19 C 0.52691(16) 0.3591(3) 0.5310(3) 0.086(2) Uani 1 1 d . U . . .
C20 C 0.50879(15) 0.3963(3) 0.5498(2) 0.0775(19) Uani 1 1 d . . . . .
H20 H 0.525143 0.419449 0.582588 0.093 Uiso 1 1 calc R U . . .
C21 C 0.46767(13) 0.4017(2) 0.5229(2) 0.0566(14) Uani 1 1 d . . . . .
C22 C 0.43842(14) 0.2970(2) 0.3957(2) 0.0569(13) Uani 1 1 d . . . . .
H22 H 0.409564 0.306747 0.375659 0.068 Uiso 1 1 calc R U . . .
C23 C 0.45307(16) 0.3055(2) 0.3491(2) 0.0723(16) Uani 1 1 d . . . . .
H23A H 0.455414 0.343866 0.343638 0.108 Uiso 1 1 calc R U . . .
H23B H 0.433970 0.289536 0.309928 0.108 Uiso 1 1 calc R U . . .
H23C H 0.479112 0.288413 0.364097 0.108 Uiso 1 1 calc R U . . .
C24 C 0.44232(19) 0.2397(3) 0.4124(3) 0.092(2) Uani 1 1 d . . . . .
H24A H 0.470578 0.230214 0.436012 0.138 Uiso 1 1 calc R U . . .
H24B H 0.429576 0.217914 0.375244 0.138 Uiso 1 1 calc R U . . .
H24C H 0.429378 0.232884 0.437032 0.138 Uiso 1 1 calc R U . . .
C25A C 0.5705(5) 0.3630(8) 0.5677(8) 0.085(3) Uani 0.480(8) 1 d . U P B 1
H25A H 0.573981 0.395303 0.593240 0.102 Uiso 0.480(8) 1 calc R U P B 1
C26A C 0.5851(4) 0.3211(7) 0.6124(7) 0.094(3) Uani 0.480(8) 1 d . U P B 1
H26A H 0.566593 0.315689 0.628193 0.140 Uiso 0.480(8) 1 calc R U P B 1
H26B H 0.587434 0.287896 0.593644 0.140 Uiso 0.480(8) 1 calc R U P B 1
H26C H 0.611341 0.331050 0.646069 0.140 Uiso 0.480(8) 1 calc R U P B 1
C27A C 0.5936(3) 0.3765(6) 0.5396(7) 0.090(3) Uani 0.480(8) 1 d . U P B 1
H27A H 0.580460 0.405483 0.510166 0.134 Uiso 0.480(8) 1 calc R U P B 1
H27B H 0.620094 0.388333 0.570821 0.134 Uiso 0.480(8) 1 calc R U P B 1
H27C H 0.596187 0.345179 0.518396 0.134 Uiso 0.480(8) 1 calc R U P B 1
C25B C 0.5703(4) 0.3327(7) 0.5551(7) 0.087(3) Uani 0.520(8) 1 d . U P B 2
H25B H 0.575265 0.327672 0.519889 0.105 Uiso 0.520(8) 1 calc R U P B 2
C26B C 0.5780(4) 0.2783(6) 0.5908(6) 0.092(3) Uani 0.520(8) 1 d . U P B 2
H26D H 0.560927 0.250395 0.562809 0.138 Uiso 0.520(8) 1 calc R U P B 2
H26E H 0.605967 0.268056 0.607632 0.138 Uiso 0.520(8) 1 calc R U P B 2
H26F H 0.571818 0.282640 0.624033 0.138 Uiso 0.520(8) 1 calc R U P B 2
C27B C 0.5949(4) 0.3785(6) 0.5935(8) 0.111(3) Uani 0.520(8) 1 d . U P B 2
H27D H 0.588453 0.410809 0.568243 0.166 Uiso 0.520(8) 1 calc R U P B 2
H27E H 0.589028 0.384692 0.626826 0.166 Uiso 0.520(8) 1 calc R U P B 2
H27F H 0.623177 0.370108 0.610425 0.166 Uiso 0.520(8) 1 calc R U P B 2
C28 C 0.45153(14) 0.4459(2) 0.5459(2) 0.0607(15) Uani 1 1 d . . . . .
H28 H 0.421936 0.441604 0.524930 0.073 Uiso 1 1 calc R U . . .
C29 C 0.46017(16) 0.5011(2) 0.5281(2) 0.0775(18) Uani 1 1 d . . . . .
H29A H 0.488997 0.505907 0.546124 0.116 Uiso 1 1 calc R U . . .
H29B H 0.449385 0.529018 0.543354 0.116 Uiso 1 1 calc R U . . .
H29C H 0.447624 0.503608 0.483615 0.116 Uiso 1 1 calc R U . . .
C30 C 0.46674(16) 0.4427(3) 0.6154(2) 0.082(2) Uani 1 1 d . . . . .
H30A H 0.459583 0.407895 0.625325 0.124 Uiso 1 1 calc R U . . .
H30B H 0.454510 0.471258 0.627365 0.124 Uiso 1 1 calc R U . . .
H30C H 0.495750 0.446815 0.637623 0.124 Uiso 1 1 calc R U . . .
C31 C 0.38462(11) 0.35728(18) 0.52367(17) 0.0350(9) Uani 1 1 d . . . . .
C32 C 0.40488(12) 0.31227(19) 0.55880(18) 0.0418(11) Uani 1 1 d . . . . .
C33 C 0.41012(13) 0.3045(2) 0.6172(2) 0.0494(12) Uani 1 1 d . . . . .
H33 H 0.423999 0.273759 0.639782 0.059 Uiso 1 1 calc R U . . .
C34 C 0.39515(13) 0.3415(2) 0.64330(19) 0.0481(12) Uani 1 1 d . . . . .
C35 C 0.37381(12) 0.38425(19) 0.60803(18) 0.0427(11) Uani 1 1 d . . . . .
H35 H 0.362826 0.409029 0.624410 0.051 Uiso 1 1 calc R U . . .
C36 C 0.36761(12) 0.39273(17) 0.54866(17) 0.0362(10) Uani 1 1 d . . . . .
C37 C 0.42188(13) 0.26887(19) 0.5365(2) 0.0500(12) Uani 1 1 d . . . . .
H37 H 0.416420 0.279316 0.494682 0.060 Uiso 1 1 calc R U . . .
C38 C 0.46783(14) 0.2634(2) 0.5769(2) 0.0676(15) Uani 1 1 d . . . . .
H38A H 0.480591 0.297153 0.576252 0.101 Uiso 1 1 calc R U . . .
H38B H 0.477419 0.234652 0.560852 0.101 Uiso 1 1 calc R U . . .
H38C H 0.474409 0.255021 0.618854 0.101 Uiso 1 1 calc R U . . .
C39 C 0.40188(16) 0.2157(2) 0.5308(2) 0.0660(15) Uani 1 1 d . . . . .
H39A H 0.404546 0.205747 0.570374 0.099 Uiso 1 1 calc R U . . .
H39B H 0.414488 0.188409 0.517959 0.099 Uiso 1 1 calc R U . . .
H39C H 0.373598 0.218499 0.500445 0.099 Uiso 1 1 calc R U . . .
C40 C 0.40298(14) 0.3347(2) 0.70865(19) 0.0561(13) Uani 1 1 d . . . . .
H40 H 0.389077 0.364555 0.717124 0.067 Uiso 1 1 calc R U . . .
C41 C 0.44723(15) 0.3399(3) 0.7535(2) 0.0751(17) Uani 1 1 d . . . . .
H41A H 0.461389 0.309088 0.749230 0.113 Uiso 1 1 calc R U . . .
H41B H 0.451398 0.341223 0.795192 0.113 Uiso 1 1 calc R U . . .
H41C H 0.457425 0.372849 0.744915 0.113 Uiso 1 1 calc R U . . .
C42 C 0.38577(18) 0.2816(3) 0.7172(2) 0.089(2) Uani 1 1 d . . . . .
H42A H 0.357472 0.279239 0.686774 0.134 Uiso 1 1 calc R U . . .
H42B H 0.388807 0.280438 0.758223 0.134 Uiso 1 1 calc R U . . .
H42C H 0.400116 0.251526 0.711913 0.134 Uiso 1 1 calc R U . . .
C43 C 0.34264(12) 0.44077(18) 0.51644(18) 0.0422(11) Uani 1 1 d . . . . .
H43 H 0.339478 0.441472 0.474500 0.051 Uiso 1 1 calc R U . . .
C44 C 0.36056(15) 0.4940(2) 0.5463(2) 0.0629(14) Uani 1 1 d . . . . .
H44A H 0.363156 0.495228 0.587115 0.094 Uiso 1 1 calc R U . . .
H44B H 0.343207 0.523172 0.521444 0.094 Uiso 1 1 calc R U . . .
H44C H 0.386894 0.498024 0.549735 0.094 Uiso 1 1 calc R U . . .
C45 C 0.30068(13) 0.43543(19) 0.50926(19) 0.0478(11) Uani 1 1 d . . . . .
H45A H 0.288525 0.401903 0.488138 0.072 Uiso 1 1 calc R U . . .
H45B H 0.284193 0.465633 0.485420 0.072 Uiso 1 1 calc R U . . .
H45C H 0.302631 0.435340 0.549644 0.072 Uiso 1 1 calc R U . . .
C46 C 0.23922(13) 0.3556(2) 0.17303(18) 0.0466(12) Uani 1 1 d . . . . .
C47 C 0.23479(15) 0.3721(2) 0.1162(2) 0.0591(14) Uani 1 1 d . . . . .
C48 C 0.21219(17) 0.3412(3) 0.0641(2) 0.0754(18) Uani 1 1 d . . . . .
H48 H 0.209004 0.353225 0.026043 0.090 Uiso 1 1 calc R U . . .
C49 C 0.19481(19) 0.2951(3) 0.0658(2) 0.088(2) Uani 1 1 d . . . . .
C50 C 0.20019(17) 0.2776(2) 0.1219(2) 0.0786(19) Uani 1 1 d . . . . .
H50 H 0.188795 0.244458 0.123945 0.094 Uiso 1 1 calc R U . . .
C51 C 0.22158(14) 0.3069(2) 0.17485(19) 0.0535(13) Uani 1 1 d . . . . .
C52 C 0.25210(16) 0.4229(2) 0.1067(2) 0.0628(15) Uani 1 1 d . . . . .
H52 H 0.268425 0.439746 0.147652 0.075 Uiso 1 1 calc R U . . .
C53 C 0.21921(17) 0.4631(3) 0.0669(2) 0.086(2) Uani 1 1 d . . . . .
H53A H 0.203126 0.448346 0.025773 0.129 Uiso 1 1 calc R U . . .
H53B H 0.231433 0.496742 0.064444 0.129 Uiso 1 1 calc R U . . .
H53C H 0.202183 0.469802 0.085069 0.129 Uiso 1 1 calc R U . . .
C54 C 0.28022(17) 0.4119(2) 0.0803(2) 0.0736(17) Uani 1 1 d . . . . .
H54A H 0.301433 0.387489 0.107430 0.110 Uiso 1 1 calc R U . . .
H54B H 0.291981 0.445670 0.077017 0.110 Uiso 1 1 calc R U . . .
H54C H 0.265101 0.395688 0.039814 0.110 Uiso 1 1 calc R U . . .
C55 C 0.1709(3) 0.2614(4) 0.0086(3) 0.112(3) Uani 1 1 d . U . . .
H55 H 0.172740 0.281919 -0.024033 0.135 Uiso 1 1 calc R U . . .
C56 C 0.1286(3) 0.2647(5) -0.0091(5) 0.219(6) Uani 1 1 d . U . . .
H56A H 0.112564 0.249340 -0.049906 0.329 Uiso 1 1 calc R U . . .
H56B H 0.121150 0.302285 -0.009578 0.329 Uiso 1 1 calc R U . . .
H56C H 0.123746 0.244841 0.020234 0.329 Uiso 1 1 calc R U . . .
C57 C 0.1909(3) 0.2107(3) 0.0114(3) 0.160(4) Uani 1 1 d . U . . .
H57A H 0.190245 0.187429 0.042199 0.240 Uiso 1 1 calc R U . . .
H57B H 0.218685 0.217846 0.022329 0.240 Uiso 1 1 calc R U . . .
H57C H 0.177324 0.193136 -0.028534 0.240 Uiso 1 1 calc R U . . .
C58 C 0.22601(14) 0.2823(2) 0.2337(2) 0.0525(13) Uani 1 1 d . . . . .
H58 H 0.240373 0.309186 0.266826 0.063 Uiso 1 1 calc R U . . .
C59 C 0.18620(16) 0.2711(2) 0.2313(2) 0.0717(17) Uani 1 1 d . . . . .
H59A H 0.170242 0.303949 0.220119 0.108 Uiso 1 1 calc R U . . .
H59B H 0.191062 0.258968 0.271473 0.108 Uiso 1 1 calc R U . . .
H59C H 0.171805 0.243360 0.200887 0.108 Uiso 1 1 calc R U . . .
C60 C 0.25170(18) 0.2317(2) 0.2521(2) 0.0718(16) Uani 1 1 d . . . . .
H60A H 0.254827 0.218168 0.290815 0.108 Uiso 1 1 calc R U . . .
H60B H 0.277928 0.240142 0.256880 0.108 Uiso 1 1 calc R U . . .
H60C H 0.238762 0.204412 0.220391 0.108 Uiso 1 1 calc R U . . .
C61 C 0.23971(12) 0.47014(18) 0.21600(18) 0.0437(11) Uani 1 1 d . . . . .
C62 C 0.19913(14) 0.4693(2) 0.1996(2) 0.0561(13) Uani 1 1 d . . . . .
C63 C 0.17687(16) 0.5169(2) 0.1808(3) 0.0794(18) Uani 1 1 d . . . . .
H63 H 0.149147 0.515327 0.167299 0.095 Uiso 1 1 calc R U . . .
C64 C 0.19361(19) 0.5661(3) 0.1810(3) 0.091(2) Uani 1 1 d . . . . .
C65 C 0.23308(17) 0.5653(2) 0.1963(3) 0.0791(18) Uani 1 1 d . . . . .
H65 H 0.245082 0.598064 0.194742 0.095 Uiso 1 1 calc R U . . .
C66 C 0.25613(14) 0.5202(2) 0.2137(2) 0.0532(12) Uani 1 1 d . . . . .
C67 C 0.17721(13) 0.4183(2) 0.2007(2) 0.0563(13) Uani 1 1 d . . . . .
H67 H 0.197259 0.389038 0.219962 0.068 Uiso 1 1 calc R U . . .
C68 C 0.15591(16) 0.4266(3) 0.2389(3) 0.0761(17) Uani 1 1 d . . . . .
H68A H 0.175173 0.439384 0.279738 0.114 Uiso 1 1 calc R U . . .
H68B H 0.144469 0.392647 0.242295 0.114 Uiso 1 1 calc R U . . .
H68C H 0.134646 0.453135 0.218801 0.114 Uiso 1 1 calc R U . . .
C69 C 0.14648(16) 0.4008(3) 0.1345(3) 0.087(2) Uani 1 1 d . . . . .
H69A H 0.126388 0.428845 0.115043 0.130 Uiso 1 1 calc R U . . .
H69B H 0.133487 0.367538 0.135980 0.130 Uiso 1 1 calc R U . . .
H69C H 0.160251 0.394936 0.110934 0.130 Uiso 1 1 calc R U . . .
C70 C 0.1705(2) 0.6203(3) 0.1670(4) 0.115(3) Uani 1 1 d . U . . .
H70 H 0.187182 0.646301 0.199935 0.138 Uiso 1 1 calc R U . . .
C71 C 0.1307(3) 0.6159(3) 0.1641(5) 0.165(4) Uani 1 1 d . U . . .
H71A H 0.118139 0.651179 0.155958 0.248 Uiso 1 1 calc R U . . .
H71B H 0.134367 0.602325 0.203081 0.248 Uiso 1 1 calc R U . . .
H71C H 0.113753 0.591184 0.131286 0.248 Uiso 1 1 calc R U . . .
C72 C 0.1660(3) 0.6407(4) 0.1085(4) 0.170(4) Uani 1 1 d . U . . .
H72A H 0.148567 0.616599 0.075274 0.256 Uiso 1 1 calc R U . . .
H72B H 0.192131 0.642343 0.110887 0.256 Uiso 1 1 calc R U . . .
H72C H 0.154194 0.676504 0.100605 0.256 Uiso 1 1 calc R U . . .
C73 C 0.29967(14) 0.5276(2) 0.2307(2) 0.0560(13) Uani 1 1 d . . . . .
H73 H 0.312594 0.491572 0.240449 0.067 Uiso 1 1 calc R U . . .
C74 C 0.32186(17) 0.5626(2) 0.2862(3) 0.0707(16) Uani 1 1 d . . . . .
H74A H 0.310267 0.598535 0.277338 0.106 Uiso 1 1 calc R U . . .
H74B H 0.349938 0.564615 0.296829 0.106 Uiso 1 1 calc R U . . .
H74C H 0.319777 0.547283 0.320432 0.106 Uiso 1 1 calc R U . . .
C75 C 0.30436(17) 0.5513(2) 0.1783(3) 0.0749(17) Uani 1 1 d . . . . .
H75A H 0.290470 0.528610 0.142063 0.112 Uiso 1 1 calc R U . . .
H75B H 0.332686 0.553125 0.190327 0.112 Uiso 1 1 calc R U . . .
H75C H 0.292924 0.587355 0.168961 0.112 Uiso 1 1 calc R U . . .
Li Li 0.2393(3) 0.4367(3) 0.3902(4) 0.056(2) Uani 1 1 d . . . . .
O1 O 0.23165(11) 0.51177(14) 0.38050(16) 0.0688(10) Uani 1 1 d D . . . .
C76A C 0.2491(5) 0.5438(5) 0.3507(7) 0.094(3) Uani 0.512(14) 1 d D U P C 1
H76A H 0.231578 0.544895 0.305932 0.113 Uiso 0.512(14) 1 calc R U P C 1
H76B H 0.275662 0.530209 0.360176 0.113 Uiso 0.512(14) 1 calc R U P C 1
C77A C 0.2520(4) 0.5994(5) 0.3804(9) 0.107(3) Uani 0.512(14) 1 d D U P C 1
H77A H 0.257338 0.628774 0.358919 0.128 Uiso 0.512(14) 1 calc R U P C 1
H77B H 0.271711 0.600137 0.424432 0.128 Uiso 0.512(14) 1 calc R U P C 1
C76B C 0.2610(4) 0.5477(6) 0.3778(8) 0.096(3) Uani 0.488(14) 1 d D U P C 2
H76C H 0.273834 0.530365 0.356423 0.115 Uiso 0.488(14) 1 calc R U P C 2
H76D H 0.281811 0.558078 0.419296 0.115 Uiso 0.488(14) 1 calc R U P C 2
C77B C 0.2363(5) 0.5973(6) 0.3415(9) 0.103(3) Uani 0.488(14) 1 d D U P C 2
H77C H 0.252842 0.629967 0.351119 0.124 Uiso 0.488(14) 1 calc R U P C 2
H77D H 0.222083 0.591093 0.296915 0.124 Uiso 0.488(14) 1 calc R U P C 2
C78 C 0.2078(3) 0.5994(4) 0.3680(5) 0.165(3) Uani 1 1 d D U . . .
H78A H 0.204607 0.624203 0.395981 0.198 Uiso 1 1 calc R U . C 1
H78B H 0.189159 0.610018 0.325371 0.198 Uiso 1 1 calc R U . C 1
C79 C 0.2006(2) 0.5443(3) 0.3790(4) 0.111(2) Uani 1 1 d . U . . .
H79A H 0.200587 0.541741 0.418394 0.133 Uiso 1 1 calc R U . . .
H79B H 0.174328 0.532070 0.346147 0.133 Uiso 1 1 calc R U . . .
O2 O 0.20153(10) 0.40192(13) 0.40377(15) 0.0573(9) Uani 1 1 d . U . . .
C80 C 0.1882(2) 0.4172(3) 0.4453(3) 0.101(2) Uani 1 1 d . U . . .
H80A H 0.169153 0.447277 0.428451 0.122 Uiso 1 1 calc R U . . .
H80B H 0.211037 0.428598 0.484653 0.122 Uiso 1 1 calc R U . . .
C81 C 0.1688(2) 0.3699(3) 0.4541(3) 0.109(2) Uani 1 1 d . U . . .
H81A H 0.145597 0.380484 0.458607 0.130 Uiso 1 1 calc R U . . .
H81B H 0.187682 0.349629 0.490804 0.130 Uiso 1 1 calc R U . . .
C82 C 0.15600(19) 0.3374(3) 0.3981(3) 0.0908(19) Uani 1 1 d . U . . .
H82A H 0.129898 0.349496 0.364810 0.109 Uiso 1 1 calc R U . . .
H82B H 0.154322 0.298968 0.406150 0.109 Uiso 1 1 calc R U . . .
C83 C 0.18870(16) 0.3477(2) 0.3830(2) 0.0623(13) Uani 1 1 d . U . . .
H83A H 0.210890 0.322093 0.404612 0.075 Uiso 1 1 calc R U . . .
H83B H 0.178618 0.344527 0.338577 0.075 Uiso 1 1 calc R U . . .
C84 C 0.21372(15) 0.2291(2) 0.5247(2) 0.0577(13) Uani 1 1 d . . . . .
H84 H 0.191279 0.206220 0.511332 0.069 Uiso 1 1 calc R U . . .
C85 C 0.22607(16) 0.2573(2) 0.5768(3) 0.0653(15) Uani 1 1 d . . . . .
H85 H 0.212534 0.253962 0.599677 0.078 Uiso 1 1 calc R U . . .
C86 C 0.25881(17) 0.2913(2) 0.5967(2) 0.0665(15) Uani 1 1 d . . . . .
H86 H 0.267403 0.311369 0.633117 0.080 Uiso 1 1 calc R U . . .
C87 C 0.27886(15) 0.2960(2) 0.5639(2) 0.0574(13) Uani 1 1 d . . . . .
H87 H 0.301192 0.319200 0.578146 0.069 Uiso 1 1 calc R U . . .
C88 C 0.26673(13) 0.26734(18) 0.5105(2) 0.0459(11) Uani 1 1 d . . . . .
C1_2 C 0.1058(7) 0.5353(11) 0.4542(10) 0.138(11) Uiso 0.25 1 d D U P . .
H1_2 H 0.117772 0.559832 0.487241 0.165 Uiso 0.25 1 calc R U P . .
C2_2 C 0.0918(8) 0.4893(12) 0.4655(13) 0.176(15) Uiso 0.25 1 d D U P . .
H2_2 H 0.095195 0.479888 0.504367 0.211 Uiso 0.25 1 calc R U P . .
C3_2 C 0.0723(9) 0.4581(11) 0.4147(15) 0.25(2) Uiso 0.25 1 d D U P . .
H3_2 H 0.060542 0.425388 0.416952 0.303 Uiso 0.25 1 calc R U P . .
C4_2 C 0.0695(10) 0.4737(11) 0.3606(14) 0.201(17) Uiso 0.25 1 d D U P . .
H4_2 H 0.056570 0.450453 0.326537 0.242 Uiso 0.25 1 calc R U P . .
C4A_2 C 0.0843(9) 0.5209(10) 0.3528(10) 0.151(12) Uiso 0.25 1 d D U P . .
C5_2 C 0.0805(10) 0.5334(13) 0.2983(11) 0.169(14) Uiso 0.25 1 d D U P . .
H5_2 H 0.069382 0.509471 0.264605 0.202 Uiso 0.25 1 calc R U P . .
C6_2 C 0.0937(12) 0.5826(14) 0.2951(14) 0.234(19) Uiso 0.25 1 d D U P . .
H6_2 H 0.090726 0.594548 0.257184 0.281 Uiso 0.25 1 calc R U P . .
C7_2 C 0.1108(11) 0.6151(12) 0.3434(15) 0.200(17) Uiso 0.25 1 d D U P . .
H7_2 H 0.118001 0.650289 0.338455 0.240 Uiso 0.25 1 calc R U P . .
C8_2 C 0.1178(8) 0.5988(10) 0.3987(12) 0.133(11) Uiso 0.25 1 d D U P . .
H8_2 H 0.131672 0.621000 0.433597 0.159 Uiso 0.25 1 calc R U P . .
C8A_2 C 0.1048(8) 0.5502(9) 0.4031(9) 0.121(10) Uiso 0.25 1 d D U P . .


_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
Ge2 Si1A 2.432(8) . ?
Ge2 Si1B 2.456(8) . ?
Ge2 Si4 2.4582(11) . ?
Ge2 Ge1B 2.496(5) . ?
Ge2 Ge1A 2.5572(18) . ?
Ge2 Li 2.594(8) . ?
Ge1A Si3 2.428(2) . ?
Ge1A Si2 2.454(2) . ?
Ge1A Si1A 2.670(8) . ?
Si1A Si2 2.344(8) . ?
Si1A Si3 2.347(8) . ?
Ge1B Si3 2.438(6) . ?
Ge1B Si2 2.457(5) . ?
Ge1B Si1B 2.656(9) . ?
Si1B Si3 2.341(9) . ?
Si1B Si2 2.344(9) . ?
Si3 C1 1.909(4) . ?
Si3 Si4 2.3470(16) . ?
Si4 C46 1.932(4) . ?
Si4 C61 1.950(5) . ?
Si2 C16 1.914(4) . ?
Si2 C31 1.936(4) . ?
C1 C2 1.409(6) . ?
C1 C6 1.422(6) . ?
C2 C3 1.403(6) . ?
C2 C7 1.529(6) . ?
C3 C4 1.391(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(7) . ?
C4 C10 1.534(6) . ?
C5 C6 1.395(5) . ?
C5 H5 0.9500 . ?
C6 C13 1.521(6) . ?
C7 C8 1.499(7) . ?
C7 C9 1.533(6) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.436(9) . ?
C10 C12 1.529(10) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.524(6) . ?
C13 C14 1.536(6) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.418(7) . ?
C16 C17 1.425(7) . ?
C17 C18 1.413(7) . ?
C17 C22 1.496(7) . ?
C18 C19 1.403(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(9) . ?
C19 C25A 1.472(16) . ?
C19 C25B 1.613(15) . ?
C20 C21 1.391(7) . ?
C20 H20 0.9500 . ?
C21 C28 1.514(7) . ?
C22 C24 1.482(8) . ?
C22 C23 1.543(6) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25A C27A 1.419(19) . ?
C25A C26A 1.44(2) . ?
C25A H25A 1.0000 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C25B C27B 1.50(2) . ?
C25B C26B 1.575(18) . ?
C25B H25B 1.0000 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28 C29 1.537(7) . ?
C28 C30 1.549(6) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.408(6) . ?
C31 C36 1.418(5) . ?
C32 C33 1.393(5) . ?
C32 C37 1.509(6) . ?
C33 C34 1.410(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.375(6) . ?
C34 C40 1.527(6) . ?
C35 C36 1.406(5) . ?
C35 H35 0.9500 . ?
C36 C43 1.504(6) . ?
C37 C39 1.507(7) . ?
C37 C38 1.556(6) . ?
C37 H37 1.0000 . ?
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 C41 1.520(6) . ?
C40 C42 1.545(7) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.519(6) . ?
C43 C45 1.541(6) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C51 1.406(6) . ?
C46 C47 1.415(6) . ?
C47 C48 1.399(6) . ?
C47 C52 1.506(7) . ?
C48 C49 1.344(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.393(7) . ?
C49 C55 1.527(8) . ?
C50 C51 1.382(6) . ?
C50 H50 0.9500 . ?
C51 C58 1.530(6) . ?
C52 C53 1.542(8) . ?
C52 C54 1.545(7) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.466(12) . ?
C55 C57 1.467(11) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.531(6) . ?
C58 C60 1.532(7) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.408(6) . ?
C61 C66 1.416(6) . ?
C62 C63 1.408(7) . ?
C62 C67 1.536(7) . ?
C63 C64 1.387(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.373(8) . ?
C64 C70 1.563(9) . ?
C65 C66 1.369(7) . ?
C65 H65 0.9500 . ?
C66 C73 1.526(6) . ?
C67 C68 1.552(7) . ?
C67 C69 1.559(7) . ?
C67 H67 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C72 1.483(11) . ?
C70 C71 1.502(11) . ?
C70 H70 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.508(7) . ?
C73 C75 1.532(6) . ?
C73 H73 1.0000 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
Li O2 1.863(8) . ?
Li O1 1.898(9) . ?
O1 C79 1.433(7) . ?
O1 C76A 1.464(9) . ?
O1 C76B 1.471(9) . ?
C76A C77A 1.557(10) . ?
C76A H76A 0.9900 . ?
C76A H76B 0.9900 . ?
C77A C78 1.573(10) . ?
C77A H77A 0.9900 . ?
C77A H77B 0.9900 . ?
C76B C77B 1.558(10) . ?
C76B H76C 0.9900 . ?
C76B H76D 0.9900 . ?
C77B C78 1.537(10) . ?
C77B H77C 0.9900 . ?
C77B H77D 0.9900 . ?
C78 C79 1.458(10) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
O2 C80 1.421(6) . ?
O2 C83 1.451(6) . ?
C80 C81 1.474(9) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.484(8) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.504(7) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.351(7) . ?
C84 C88 1.417(6) 7_556 ?
C84 H84 0.9500 . ?
C85 C86 1.395(7) . ?
C85 H85 0.9500 . ?
C86 C87 1.382(7) . ?
C86 H86 0.9500 . ?
C87 C88 1.386(7) . ?
C87 H87 0.9500 . ?
C88 C88 1.424(8) 7_556 ?
C1_2 C8A_2 1.319(14) . ?
C1_2 C2_2 1.357(8) . ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.365(8) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.367(8) . ?
C3_2 H3_2 0.9500 . ?
C4_2 C4A_2 1.364(8) . ?
C4_2 H4_2 0.9500 . ?
C4A_2 C8A_2 1.336(14) . ?
C4A_2 C5_2 1.341(14) . ?
C5_2 C6_2 1.348(14) . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.336(14) . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.343(14) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C8A_2 1.340(13) . ?
C8_2 H8_2 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
Si1A Ge2 Si4 85.55(16) . . ?
Si1B Ge2 Si4 83.37(16) . . ?
Si1B Ge2 Ge1B 64.9(2) . . ?
Si4 Ge2 Ge1B 85.67(10) . . ?
Si1A Ge2 Ge1A 64.6(2) . . ?
Si4 Ge2 Ge1A 83.09(4) . . ?
Si1A Ge2 Li 151.2(2) . . ?
Si1B Ge2 Li 115.8(3) . . ?
Si4 Ge2 Li 123.21(19) . . ?
Ge1B Ge2 Li 151.1(2) . . ?
Ge1A Ge2 Li 113.1(2) . . ?
Si3 Ge1A Si2 95.19(9) . . ?
Si3 Ge1A Ge2 80.18(6) . . ?
Si2 Ge1A Ge2 93.44(6) . . ?
Si3 Ge1A Si1A 54.58(16) . . ?
Si2 Ge1A Si1A 54.25(15) . . ?
Ge2 Ge1A Si1A 55.41(19) . . ?
Si2 Si1A Si3 100.4(4) . . ?
Si2 Si1A Ge2 99.6(3) . . ?
Si3 Si1A Ge2 84.4(2) . . ?
Si2 Si1A Ge1A 58.2(2) . . ?
Si3 Si1A Ge1A 57.4(2) . . ?
Ge2 Si1A Ge1A 59.94(18) . . ?
Si3 Ge1B Si2 94.8(2) . . ?
Si3 Ge1B Ge2 81.20(15) . . ?
Si2 Ge1B Ge2 94.89(17) . . ?
Si3 Ge1B Si1B 54.5(2) . . ?
Si2 Ge1B Si1B 54.4(2) . . ?
Ge2 Ge1B Si1B 56.8(2) . . ?
Si3 Si1B Si2 100.6(5) . . ?
Si3 Si1B Ge2 84.0(3) . . ?
Si2 Si1B Ge2 99.0(3) . . ?
Si3 Si1B Ge1B 58.0(3) . . ?
Si2 Si1B Ge1B 58.5(3) . . ?
Ge2 Si1B Ge1B 58.3(2) . . ?
C1 Si3 Si1B 137.7(3) . . ?
C1 Si3 Si4 127.81(13) . . ?
Si1B Si3 Si4 88.4(2) . . ?
C1 Si3 Si1A 127.0(2) . . ?
Si4 Si3 Si1A 90.1(2) . . ?
C1 Si3 Ge1A 135.85(14) . . ?
Si4 Si3 Ge1A 88.32(6) . . ?
Si1A Si3 Ge1A 67.97(18) . . ?
C1 Si3 Ge1B 125.24(18) . . ?
Si1B Si3 Ge1B 67.5(2) . . ?
Si4 Si3 Ge1B 89.47(13) . . ?
C46 Si4 C61 104.0(2) . . ?
C46 Si4 Si3 110.25(15) . . ?
C61 Si4 Si3 127.40(14) . . ?
C46 Si4 Ge2 127.96(14) . . ?
C61 Si4 Ge2 105.14(13) . . ?
Si3 Si4 Ge2 83.85(4) . . ?
C16 Si2 C31 104.65(17) . . ?
C16 Si2 Si1B 119.8(3) . . ?
C31 Si2 Si1B 122.9(3) . . ?
C16 Si2 Si1A 126.2(3) . . ?
C31 Si2 Si1A 116.0(3) . . ?
C16 Si2 Ge1A 117.86(15) . . ?
C31 Si2 Ge1A 122.20(14) . . ?
Si1A Si2 Ge1A 67.58(18) . . ?
C16 Si2 Ge1B 125.6(2) . . ?
C31 Si2 Ge1B 114.32(18) . . ?
Si1B Si2 Ge1B 67.1(2) . . ?
C2 C1 C6 118.6(4) . . ?
C2 C1 Si3 119.0(3) . . ?
C6 C1 Si3 122.3(3) . . ?
C3 C2 C1 119.5(4) . . ?
C3 C2 C7 117.0(4) . . ?
C1 C2 C7 123.4(4) . . ?
C4 C3 C2 121.7(4) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 118.6(4) . . ?
C5 C4 C10 121.3(5) . . ?
C3 C4 C10 120.0(5) . . ?
C4 C5 C6 122.1(4) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 119.5(4) . . ?
C5 C6 C13 118.9(4) . . ?
C1 C6 C13 121.5(3) . . ?
C8 C7 C2 111.7(4) . . ?
C8 C7 C9 110.6(4) . . ?
C2 C7 C9 113.5(4) . . ?
C8 C7 H7 106.9 . . ?
C2 C7 H7 106.9 . . ?
C9 C7 H7 106.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C12 114.1(6) . . ?
C11 C10 C4 117.6(6) . . ?
C12 C10 C4 107.5(6) . . ?
C11 C10 H10 105.6 . . ?
C12 C10 H10 105.6 . . ?
C4 C10 H10 105.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C13 C15 113.5(3) . . ?
C6 C13 C14 110.8(4) . . ?
C15 C13 C14 110.8(4) . . ?
C6 C13 H13 107.2 . . ?
C15 C13 H13 107.2 . . ?
C14 C13 H13 107.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 117.8(4) . . ?
C21 C16 Si2 116.8(4) . . ?
C17 C16 Si2 125.2(4) . . ?
C18 C17 C16 119.7(5) . . ?
C18 C17 C22 115.2(5) . . ?
C16 C17 C22 125.1(4) . . ?
C19 C18 C17 121.5(6) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C20 C19 C18 117.6(5) . . ?
C20 C19 C25A 110.8(10) . . ?
C18 C19 C25A 131.5(10) . . ?
C20 C19 C25B 138.8(8) . . ?
C18 C19 C25B 102.9(8) . . ?
C19 C20 C21 123.1(6) . . ?
C19 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C20 C21 C16 120.0(5) . . ?
C20 C21 C28 117.9(5) . . ?
C16 C21 C28 122.1(4) . . ?
C24 C22 C17 111.8(5) . . ?
C24 C22 C23 108.9(5) . . ?
C17 C22 C23 111.5(4) . . ?
C24 C22 H22 108.2 . . ?
C17 C22 H22 108.2 . . ?
C23 C22 H22 108.2 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C27A C25A C26A 117.6(13) . . ?
C27A C25A C19 120.3(13) . . ?
C26A C25A C19 109.4(13) . . ?
C27A C25A H25A 102.0 . . ?
C26A C25A H25A 102.0 . . ?
C19 C25A H25A 102.0 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C27B C25B C26B 114.2(12) . . ?
C27B C25B C19 98.1(12) . . ?
C26B C25B C19 116.1(10) . . ?
C27B C25B H25B 109.3 . . ?
C26B C25B H25B 109.3 . . ?
C19 C25B H25B 109.3 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25B C27B H27D 109.5 . . ?
C25B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C21 C28 C29 110.9(4) . . ?
C21 C28 C30 113.1(5) . . ?
C29 C28 C30 111.0(4) . . ?
C21 C28 H28 107.2 . . ?
C29 C28 H28 107.2 . . ?
C30 C28 H28 107.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 117.2(3) . . ?
C32 C31 Si2 117.5(3) . . ?
C36 C31 Si2 125.0(3) . . ?
C33 C32 C31 121.5(4) . . ?
C33 C32 C37 115.1(4) . . ?
C31 C32 C37 123.4(4) . . ?
C32 C33 C34 121.1(4) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C35 C34 C33 117.5(4) . . ?
C35 C34 C40 121.4(4) . . ?
C33 C34 C40 121.1(4) . . ?
C34 C35 C36 122.6(4) . . ?
C34 C35 H35 118.7 . . ?
C36 C35 H35 118.7 . . ?
C35 C36 C31 120.0(4) . . ?
C35 C36 C43 115.1(4) . . ?
C31 C36 C43 125.0(3) . . ?
C39 C37 C32 112.0(4) . . ?
C39 C37 C38 110.5(4) . . ?
C32 C37 C38 112.5(4) . . ?
C39 C37 H37 107.2 . . ?
C32 C37 H37 107.2 . . ?
C38 C37 H37 107.2 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C34 110.4(4) . . ?
C41 C40 C42 111.9(4) . . ?
C34 C40 C42 111.8(4) . . ?
C41 C40 H40 107.5 . . ?
C34 C40 H40 107.5 . . ?
C42 C40 H40 107.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C36 C43 C44 114.7(4) . . ?
C36 C43 C45 110.6(3) . . ?
C44 C43 C45 109.3(4) . . ?
C36 C43 H43 107.3 . . ?
C44 C43 H43 107.3 . . ?
C45 C43 H43 107.3 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C51 C46 C47 117.7(4) . . ?
C51 C46 Si4 124.5(3) . . ?
C47 C46 Si4 117.8(3) . . ?
C48 C47 C46 119.7(5) . . ?
C48 C47 C52 116.0(4) . . ?
C46 C47 C52 124.3(4) . . ?
C49 C48 C47 122.4(5) . . ?
C49 C48 H48 118.8 . . ?
C47 C48 H48 118.8 . . ?
C48 C49 C50 118.3(5) . . ?
C48 C49 C55 121.7(5) . . ?
C50 C49 C55 120.0(6) . . ?
C51 C50 C49 122.0(5) . . ?
C51 C50 H50 119.0 . . ?
C49 C50 H50 119.0 . . ?
C50 C51 C46 119.9(4) . . ?
C50 C51 C58 116.7(4) . . ?
C46 C51 C58 123.4(4) . . ?
C47 C52 C53 111.5(4) . . ?
C47 C52 C54 112.1(5) . . ?
C53 C52 C54 111.3(4) . . ?
C47 C52 H52 107.2 . . ?
C53 C52 H52 107.2 . . ?
C54 C52 H52 107.2 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C57 123.0(8) . . ?
C56 C55 C49 108.9(7) . . ?
C57 C55 C49 111.8(7) . . ?
C56 C55 H55 103.6 . . ?
C57 C55 H55 103.6 . . ?
C49 C55 H55 103.6 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C51 C58 C59 113.5(4) . . ?
C51 C58 C60 111.9(4) . . ?
C59 C58 C60 110.3(4) . . ?
C51 C58 H58 106.9 . . ?
C59 C58 H58 106.9 . . ?
C60 C58 H58 106.9 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C66 117.1(4) . . ?
C62 C61 Si4 116.1(3) . . ?
C66 C61 Si4 126.8(3) . . ?
C61 C62 C63 119.4(5) . . ?
C61 C62 C67 123.3(4) . . ?
C63 C62 C67 117.3(4) . . ?
C64 C63 C62 123.0(5) . . ?
C64 C63 H63 118.5 . . ?
C62 C63 H63 118.5 . . ?
C65 C64 C63 115.9(5) . . ?
C65 C64 C70 120.3(6) . . ?
C63 C64 C70 123.8(6) . . ?
C66 C65 C64 123.8(5) . . ?
C66 C65 H65 118.1 . . ?
C64 C65 H65 118.1 . . ?
C65 C66 C61 120.6(4) . . ?
C65 C66 C73 116.2(5) . . ?
C61 C66 C73 123.2(4) . . ?
C62 C67 C68 111.1(5) . . ?
C62 C67 C69 110.6(4) . . ?
C68 C67 C69 110.0(4) . . ?
C62 C67 H67 108.4 . . ?
C68 C67 H67 108.4 . . ?
C69 C67 H67 108.4 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C72 C70 C71 110.7(8) . . ?
C72 C70 C64 107.4(7) . . ?
C71 C70 C64 113.6(7) . . ?
C72 C70 H70 108.3 . . ?
C71 C70 H70 108.3 . . ?
C64 C70 H70 108.3 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C74 C73 C66 112.2(4) . . ?
C74 C73 C75 108.6(4) . . ?
C66 C73 C75 112.4(4) . . ?
C74 C73 H73 107.8 . . ?
C66 C73 H73 107.8 . . ?
C75 C73 H73 107.8 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O2 Li O1 113.5(4) . . ?
O2 Li Ge2 123.6(4) . . ?
O1 Li Ge2 118.9(4) . . ?
C79 O1 C76A 105.2(8) . . ?
C79 O1 C76B 107.6(7) . . ?
C79 O1 Li 129.8(5) . . ?
C76A O1 Li 121.7(6) . . ?
C76B O1 Li 122.4(7) . . ?
O1 C76A C77A 100.8(9) . . ?
O1 C76A H76A 111.6 . . ?
C77A C76A H76A 111.6 . . ?
O1 C76A H76B 111.6 . . ?
C77A C76A H76B 111.6 . . ?
H76A C76A H76B 109.4 . . ?
C76A C77A C78 95.0(10) . . ?
C76A C77A H77A 112.7 . . ?
C78 C77A H77A 112.7 . . ?
C76A C77A H77B 112.7 . . ?
C78 C77A H77B 112.7 . . ?
H77A C77A H77B 110.2 . . ?
O1 C76B C77B 104.5(9) . . ?
O1 C76B H76C 110.8 . . ?
C77B C76B H76C 110.8 . . ?
O1 C76B H76D 110.8 . . ?
C77B C76B H76D 110.8 . . ?
H76C C76B H76D 108.9 . . ?
C78 C77B C76B 97.7(10) . . ?
C78 C77B H77C 112.2 . . ?
C76B C77B H77C 112.2 . . ?
C78 C77B H77D 112.2 . . ?
C76B C77B H77D 112.2 . . ?
H77C C77B H77D 109.8 . . ?
C79 C78 C77B 107.1(8) . . ?
C79 C78 C77A 104.6(8) . . ?
C79 C78 H78A 110.8 . . ?
C77A C78 H78A 110.8 . . ?
C79 C78 H78B 110.8 . . ?
C77A C78 H78B 110.8 . . ?
H78A C78 H78B 108.9 . . ?
O1 C79 C78 107.8(6) . . ?
O1 C79 H79A 110.1 . . ?
C78 C79 H79A 110.1 . . ?
O1 C79 H79B 110.1 . . ?
C78 C79 H79B 110.1 . . ?
H79A C79 H79B 108.5 . . ?
C80 O2 C83 109.5(4) . . ?
C80 O2 Li 127.0(4) . . ?
C83 O2 Li 122.0(4) . . ?
O2 C80 C81 106.6(5) . . ?
O2 C80 H80A 110.4 . . ?
C81 C80 H80A 110.4 . . ?
O2 C80 H80B 110.4 . . ?
C81 C80 H80B 110.4 . . ?
H80A C80 H80B 108.6 . . ?
C80 C81 C82 104.8(5) . . ?
C80 C81 H81A 110.8 . . ?
C82 C81 H81A 110.8 . . ?
C80 C81 H81B 110.8 . . ?
C82 C81 H81B 110.8 . . ?
H81A C81 H81B 108.9 . . ?
C81 C82 C83 102.4(5) . . ?
C81 C82 H82A 111.3 . . ?
C83 C82 H82A 111.3 . . ?
C81 C82 H82B 111.3 . . ?
C83 C82 H82B 111.3 . . ?
H82A C82 H82B 109.2 . . ?
O2 C83 C82 104.5(4) . . ?
O2 C83 H83A 110.9 . . ?
C82 C83 H83A 110.9 . . ?
O2 C83 H83B 110.9 . . ?
C82 C83 H83B 110.9 . . ?
H83A C83 H83B 108.9 . . ?
C85 C84 C88 121.9(5) . 7_556 ?
C85 C84 H84 119.1 . . ?
C88 C84 H84 119.1 7_556 . ?
C84 C85 C86 119.6(5) . . ?
C84 C85 H85 120.2 . . ?
C86 C85 H85 120.2 . . ?
C87 C86 C85 120.6(5) . . ?
C87 C86 H86 119.7 . . ?
C85 C86 H86 119.7 . . ?
C86 C87 C88 120.7(5) . . ?
C86 C87 H87 119.6 . . ?
C88 C87 H87 119.6 . . ?
C87 C88 C84 122.8(4) . 7_556 ?
C87 C88 C88 119.3(5) . 7_556 ?
C84 C88 C88 118.0(5) 7_556 7_556 ?
C8A_2 C1_2 C2_2 128.1(17) . . ?
C8A_2 C1_2 H1_2 115.9 . . ?
C2_2 C1_2 H1_2 116.0 . . ?
C1_2 C2_2 C3_2 112.5(16) . . ?
C1_2 C2_2 H2_2 123.7 . . ?
C3_2 C2_2 H2_2 123.8 . . ?
C2_2 C3_2 C4_2 120.4(17) . . ?
C2_2 C3_2 H3_2 119.8 . . ?
C4_2 C3_2 H3_2 119.8 . . ?
C4A_2 C4_2 C3_2 123.6(17) . . ?
C4A_2 C4_2 H4_2 118.2 . . ?
C3_2 C4_2 H4_2 118.2 . . ?
C8A_2 C4A_2 C5_2 123.9(15) . . ?
C8A_2 C4A_2 C4_2 115.7(14) . . ?
C5_2 C4A_2 C4_2 120.2(17) . . ?
C4A_2 C5_2 C6_2 114.7(17) . . ?
C4A_2 C5_2 H5_2 122.7 . . ?
C6_2 C5_2 H5_2 122.7 . . ?
C7_2 C6_2 C5_2 122.2(18) . . ?
C7_2 C6_2 H6_2 118.9 . . ?
C5_2 C6_2 H6_2 118.9 . . ?
C6_2 C7_2 C8_2 121.2(18) . . ?
C6_2 C7_2 H7_2 119.4 . . ?
C8_2 C7_2 H7_2 119.4 . . ?
C8A_2 C8_2 C7_2 117.7(17) . . ?
C8A_2 C8_2 H8_2 121.1 . . ?
C7_2 C8_2 H8_2 121.1 . . ?
C1_2 C8A_2 C4A_2 119.2(15) . . ?
C1_2 C8A_2 C8_2 120.2(17) . . ?
C4A_2 C8A_2 C8_2 119.5(15) . . ?

_refine_diff_density_max         1.077
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.141


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
