#------------------------------------------------------------------------------
#$Date: 2019-07-25 03:06:09 +0300 (Thu, 25 Jul 2019) $
#$Revision: 217245 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/39/7123906.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7123906
loop_
_publ_author_name
'Klemmer, Lukas'
'Huch, Volker'
'Jana, Anukul'
'Scheschkewitz, David'
_publ_section_title
;
 An Anionic Heterosiliconoid with two Germanium Vertices
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC04576G
_journal_year                    2019
_chemical_formula_moiety         'C83 H131 Ge2 Li O2 Si4, 0.75(C10 H8)'
_chemical_formula_sum            'C90.5 H137 Ge2 Li O2 Si4'
_chemical_formula_weight         1521.47
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-06-05 deposited with the CCDC.    2019-07-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.264(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.5015(14)
_cell_length_b                   25.0063(10)
_cell_length_c                   25.1216(9)
_cell_measurement_reflns_used    6608
_cell_measurement_temperature    152(2)
_cell_measurement_theta_max      24.75
_cell_measurement_theta_min      2.32
_cell_volume                     21099.8(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      152(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            93773
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.167
_diffrn_reflns_theta_min         1.015
_exptl_absorpt_coefficient_mu    0.652
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.7060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.958
_exptl_crystal_description       block
_exptl_crystal_F_000             6552
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: pentane'
_exptl_crystal_size_max          0.473
_exptl_crystal_size_mid          0.352
_exptl_crystal_size_min          0.264
_refine_diff_density_max         1.077
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.732
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     998
_refine_ls_number_reflns         23385
_refine_ls_number_restraints     505
_refine_ls_restrained_S_all      1.768
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0707
_refine_ls_shift/su_max          0.072
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0700P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2086
_refine_ls_wR_factor_ref         0.2217
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14666
_reflns_number_total             23385
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc04576g2.cif
_cod_data_source_block           sh3748
_cod_original_formula_sum        'C90.50 H137 Ge2 Li O2 Si4'
_cod_database_code               7123906
_shelx_shelxl_version_number     2018/3
_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. 
;
_shelx_estimated_absorpt_t_min   0.748
_shelx_estimated_absorpt_t_max   0.847
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'
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 . .
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'
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
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) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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 .
