#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/56/4105673.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_4105673
loop_
_publ_author_name
'Christian Schenk'
'Andreas Kracke'
'Karin Fink'
'Adam Kubas'
'Wim Klopper'
'Marco Neumaier'
'Hansgeorg Schnöckel'
'Andreas Schnepf'
_publ_section_title
;
 The Formal Combination of Three Singlet Biradicaloid Entities to a
 Singlet Hexaradicaloid Metalloid Ge14[Si(SiMe3)3]5[Li(THF)2]3 Cluster
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2518
_journal_page_last               2524
_journal_paper_doi               10.1021/ja107446z
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C81.5 H219.5 Ge14 Li3 O7 Si25'
_chemical_formula_weight         3051.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   20.1775(6)
_cell_length_b                   20.1775(6)
_cell_length_c                   21.9148(7)
_cell_measurement_reflns_used    40898
_cell_measurement_temperature    149(2)
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      2.45
_cell_volume                     7726.9(4)
_computing_cell_refinement       'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_data_collection       'WinXpose 1.6.8 (Stoe & Cie GmbH, 2004)'
_computing_data_reduction        'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_molecular_graphics    'SHELXTL 6.12 (BrukerAXS Inc., 2003)'
_computing_publication_material  'SHELXTL 6.12 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.12 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.12 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21115
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    2.909
_exptl_absorpt_correction_T_max  0.5992
_exptl_absorpt_correction_T_min  0.4403
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       rod
_exptl_crystal_F_000             3143
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         3611
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0348P)²+5.3449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                3389
_reflns_number_total             3611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja107446z_si_001.cif
_cod_data_source_block           ak10p63m
_cod_original_formula_sum        'C81.50 H219.50 Ge14 Li3 O7 Si25'
_cod_database_code               4105673
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.3333 0.6667 0.65560(3) 0.0491(2) Uani 1 3 d S . .
Ge15 Ge 0.1927(3) 0.4962(3) 0.7500 0.0645(10) Uani 0.4210(15) 2 d SPU . 1
Ge11 Ge 0.19823(7) 0.59921(8) 0.68550(5) 0.0592(5) Uani 0.4210(15) 1 d P . 1
Ge12 Ge 0.17229(13) 0.68509(17) 0.7500 0.0710(7) Uani 0.4210(15) 2 d SP . 1
Ge16 Ge 0.17343(18) 0.5117(2) 0.7500 0.0573(7) Uani 0.5790(15) 2 d SPU . 2
Ge10 Ge 0.24975(5) 0.71695(5) 0.68528(4) 0.0553(3) Uani 0.5790(15) 1 d P . 2
Ge13 Ge 0.14341(8) 0.62093(10) 0.7500 0.0616(4) Uani 0.5790(15) 2 d SP . 2
Si1 Si 0.3333 0.6667 0.54531(10) 0.0662(6) Uani 1 3 d S . .
Si2 Si 0.06943(15) 0.38000(14) 0.7500 0.0899(9) Uani 1 2 d S . .
Si10 Si 0.4249(6) 0.7855(6) 0.5027(4) 0.097(2) Uani 0.50 1 d PU A 1
C10A C 0.534(2) 0.788(3) 0.511(2) 0.26(3) Uani 0.50 1 d P A 1
H10A H 0.5749 0.8360 0.4940 0.388 Uiso 0.50 1 calc PR A 1
H10B H 0.5313 0.7447 0.4882 0.388 Uiso 0.50 1 calc PR A 1
H10C H 0.5443 0.7839 0.5539 0.388 Uiso 0.50 1 calc PR A 1
C10B C 0.4267(16) 0.8657(12) 0.5469(8) 0.128(7) Uani 0.50 1 d P A 1
H10D H 0.4647 0.9147 0.5290 0.193 Uiso 0.50 1 calc PR A 1
H10E H 0.4403 0.8632 0.5894 0.193 Uiso 0.50 1 calc PR A 1
H10F H 0.3761 0.8612 0.5453 0.193 Uiso 0.50 1 calc PR A 1
C10C C 0.4038(14) 0.7943(12) 0.4213(7) 0.162(8) Uani 0.50 1 d P A 1
H10G H 0.4425 0.8444 0.4055 0.243 Uiso 0.50 1 calc PR A 1
H10H H 0.3531 0.7895 0.4183 0.243 Uiso 0.50 1 calc PR A 1
H10I H 0.4046 0.7538 0.3973 0.243 Uiso 0.50 1 calc PR A 1
Si11 Si 0.4461(5) 0.7687(5) 0.5066(4) 0.0872(18) Uani 0.50 1 d PU B 2
C10D C 0.5279(13) 0.7870(19) 0.5366(17) 0.19(2) Uani 0.50 1 d P B 2
H10J H 0.5698 0.8314 0.5161 0.282 Uiso 0.50 1 calc PR B 2
H10K H 0.5347 0.7425 0.5315 0.282 Uiso 0.50 1 calc PR B 2
H10L H 0.5283 0.7981 0.5802 0.282 Uiso 0.50 1 calc PR B 2
C10E C 0.4448(16) 0.8617(13) 0.5129(9) 0.150(10) Uani 0.50 1 d P B 2
H10M H 0.4926 0.9036 0.4964 0.226 Uiso 0.50 1 calc PR B 2
H10N H 0.4398 0.8720 0.5559 0.226 Uiso 0.50 1 calc PR B 2
H10O H 0.4014 0.8577 0.4897 0.226 Uiso 0.50 1 calc PR B 2
C10F C 0.4543(10) 0.7579(11) 0.4219(7) 0.138(8) Uani 0.50 1 d P B 2
H10P H 0.5020 0.8013 0.4068 0.207 Uiso 0.50 1 calc PR B 2
H10Q H 0.4107 0.7565 0.4010 0.207 Uiso 0.50 1 calc PR B 2
H10R H 0.4545 0.7102 0.4139 0.207 Uiso 0.50 1 calc PR B 2
Si20 Si 0.0197(2) 0.3456(3) 0.65152(18) 0.1027(13) Uani 0.50 1 d P . 2
Si21 Si -0.0235(4) 0.3748(5) 0.6874(4) 0.184(4) Uani 0.50 1 d P . 1
Si30 Si 0.1006(5) 0.2856(3) 0.7205(3) 0.171(3) Uani 0.50 1 d P . .
Si97 Si 0.0303(3) 0.1217(3) 0.4734(2) 0.1109(14) Uani 0.50 1 d P . .
Si98 Si 0.0000 0.0000 0.6155(4) 0.118(2) Uani 0.50 3 d SP . .
Si99 Si 0.0000 0.0000 0.5000 0.1095(15) Uani 1 6 d S . .
Li1 Li 0.0213(12) 0.6331(19) 0.7500 0.157(12) Uani 1 2 d S . .
O1 O -0.0218(4) 0.6400(6) 0.6757(3) 0.181(3) Uani 1 1 d . . 1
C103 C -0.0823(8) 0.6525(13) 0.6621(7) 0.282(11) Uani 1 1 d . . 1
H10S H -0.0722 0.7024 0.6786 0.339 Uiso 1 1 calc R . 1
H10T H -0.1307 0.6115 0.6800 0.339 Uiso 1 1 calc R . 1
C102 C -0.0874(9) 0.6518(11) 0.5962(7) 0.228(8) Uani 1 1 d . . 1
H10U H -0.0836 0.6999 0.5813 0.274 Uiso 1 1 calc R . 1
H10V H -0.1366 0.6082 0.5823 0.274 Uiso 1 1 calc R . 1
C100 C 0.0085(8) 0.6312(11) 0.6192(6) 0.241(9) Uani 1 1 d . . 1
H10W H 0.0644 0.6671 0.6181 0.289 Uiso 1 1 calc R . 1
H10$ H -0.0002 0.5785 0.6163 0.289 Uiso 1 1 calc R . 1
C101 C -0.0231(8) 0.6444(11) 0.5737(5) 0.215(7) Uani 1 1 d . . 1
H10$ H -0.0416 0.6017 0.5441 0.258 Uiso 1 1 calc R . 1
H10 H 0.0145 0.6921 0.5529 0.258 Uiso 1 1 calc R . 1
C99A C -0.0468(8) 0.1440(6) 0.5063(6) 0.196(5) Uani 1 1 d . . .
H99A H -0.0338 0.1961 0.4948 0.295 Uiso 1 1 calc R . .
H99B H -0.0481 0.1396 0.5508 0.295 Uiso 1 1 calc R . .
H99C H -0.0972 0.1075 0.4896 0.295 Uiso 1 1 calc R . .
C99B C -0.0145(10) -0.1049(9) 0.6304(8) 0.280(9) Uani 1 1 d . . .
H99D H -0.0159 -0.1140 0.6744 0.421 Uiso 1 1 calc R . .
H99E H 0.0281 -0.1081 0.6121 0.421 Uiso 1 1 calc R . .
H99F H -0.0627 -0.1435 0.6119 0.421 Uiso 1 1 calc R . .
C24 C -0.0880(10) 0.2596(8) 0.6583(10) 0.406(18) Uani 1 1 d . . .
H24A H -0.0534 0.2429 0.6423 0.609 Uiso 1 1 calc R . 1
H24B H -0.1238 0.2553 0.6263 0.609 Uiso 1 1 calc R . 1
H24C H -0.1166 0.2272 0.6930 0.609 Uiso 1 1 calc R . 1
C20 C -0.015(2) 0.4213(13) 0.629(2) 0.23(3) Uani 0.50 1 d P . 2
H20A H -0.0364 0.4099 0.5873 0.347 Uiso 0.50 1 calc PR . 2
H20B H 0.0293 0.4734 0.6297 0.347 Uiso 0.50 1 calc PR . 2
H20C H -0.0536 0.4170 0.6575 0.347 Uiso 0.50 1 calc PR . 2
C22 C 0.0853(16) 0.340(2) 0.5990(9) 0.218(16) Uani 0.50 1 d P . 2
H22A H 0.0617 0.3263 0.5585 0.327 Uiso 0.50 1 calc PR . 2
H22B H 0.0978 0.3019 0.6131 0.327 Uiso 0.50 1 calc PR . 2
H22C H 0.1322 0.3904 0.5968 0.327 Uiso 0.50 1 calc PR . 2
C25 C -0.0459(18) 0.446(2) 0.715(3) 0.41(5) Uani 0.50 1 d P . 1
H25A H -0.0661 0.4334 0.7561 0.613 Uiso 0.50 1 calc PR . 1
H25B H -0.0843 0.4472 0.6877 0.613 Uiso 0.50 1 calc PR . 1
H25C H 0.0006 0.4965 0.7143 0.613 Uiso 0.50 1 calc PR . 1
C23 C 0.016(2) 0.400(3) 0.6083(16) 0.29(3) Uani 0.50 1 d P . 1
H23A H -0.0228 0.3977 0.5806 0.428 Uiso 0.50 1 calc PR . 1
H23B H 0.0319 0.3635 0.5948 0.428 Uiso 0.50 1 calc PR . 1
H23C H 0.0608 0.4518 0.6082 0.428 Uiso 0.50 1 calc PR . 1
C32 C 0.1293(19) 0.3023(13) 0.6455(13) 0.234(19) Uani 0.50 1 d P . 1
H32A H 0.1422 0.2639 0.6319 0.351 Uiso 0.50 1 calc PR . 1
H32B H 0.1744 0.3534 0.6416 0.351 Uiso 0.50 1 calc PR . 1
H32C H 0.0877 0.2991 0.6203 0.351 Uiso 0.50 1 calc PR . 1
C33 C 0.1903(16) 0.3024(17) 0.7500 0.23(2) Uani 0.50 2 d SP . 1
H33A H 0.1999 0.2619 0.7360 0.340 Uiso 0.25 1 calc PR . 1
H33B H 0.1888 0.3025 0.7947 0.340 Uiso 0.25 1 calc PR . 1
H33C H 0.2313 0.3521 0.7355 0.340 Uiso 0.25 1 calc PR . 1
C31 C 0.034(2) 0.188(2) 0.7500 0.158(19) Uani 0.50 2 d SP . 1
H31A H 0.0226 0.1909 0.7931 0.237 Uiso 0.25 1 calc PR . 1
H31B H 0.0573 0.1557 0.7458 0.237 Uiso 0.25 1 calc PR . 1
H31C H -0.0140 0.1652 0.7265 0.237 Uiso 0.25 1 calc PR . 1
C34 C -0.005(2) 0.1954(16) 0.7139(18) 0.15(2) Uani 0.25 1 d P . 2
H34A H -0.0185 0.1835 0.6708 0.222 Uiso 0.25 1 calc PR . 2
H34B H -0.0413 0.2072 0.7337 0.222 Uiso 0.25 1 calc PR . 2
H34C H -0.0066 0.1512 0.7340 0.222 Uiso 0.25 1 calc PR . 2
O200 O 0.371(2) 0.707(2) 0.2500 0.205(15) Uiso 0.33 2 d SP . .
C200 C 0.434(3) 0.677(3) 0.2500 0.168(17) Uiso 0.33 2 d SP . .
H20D H 0.4438 0.7111 0.2144 0.202 Uiso 0.17 1 calc PR . .
H20E H 0.4438 0.7111 0.2856 0.202 Uiso 0.17 1 calc PR . .
C201 C 0.504(6) 0.674(5) 0.2500 0.35(5) Uiso 0.33 2 d SP . .
H20F H 0.5482 0.7258 0.2500 0.519 Uiso 0.33 2 calc SPR . .
H20G H 0.5056 0.6465 0.2135 0.519 Uiso 0.17 1 calc PR . .
H20H H 0.5056 0.6465 0.2865 0.519 Uiso 0.17 1 calc PR . .
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 0.1011 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -0.0550 2.2114 '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
Si1 Ge1 Ge11 105.51(3) . 3_565
Si1 Ge1 Ge11 105.51(3) . .
Ge11 Ge1 Ge11 113.13(3) 3_565 .
Si1 Ge1 Ge11 105.51(3) . 2_665
Ge11 Ge1 Ge11 113.13(3) 3_565 2_665
Ge11 Ge1 Ge11 113.13(3) . 2_665
Si1 Ge1 Ge10 105.39(3) . .
Ge11 Ge1 Ge10 65.44(4) 3_565 .
Ge11 Ge1 Ge10 49.78(4) . .
Ge11 Ge1 Ge10 148.05(5) 2_665 .
Si1 Ge1 Ge10 105.39(3) . 3_565
Ge11 Ge1 Ge10 49.78(4) 3_565 3_565
Ge11 Ge1 Ge10 148.05(5) . 3_565
Ge11 Ge1 Ge10 65.44(4) 2_665 3_565
Ge10 Ge1 Ge10 113.23(2) . 3_565
Si1 Ge1 Ge10 105.39(3) . 2_665
Ge11 Ge1 Ge10 148.05(5) 3_565 2_665
Ge11 Ge1 Ge10 65.44(4) . 2_665
Ge11 Ge1 Ge10 49.78(4) 2_665 2_665
Ge10 Ge1 Ge10 113.23(2) . 2_665
Ge10 Ge1 Ge10 113.23(2) 3_565 2_665
Si2 Ge15 Ge11 114.07(15) . 10_557
Si2 Ge15 Ge11 114.07(15) . .
Ge11 Ge15 Ge11 69.83(13) 10_557 .
Si2 Ge15 Ge12 119.41(19) . 2_665
Ge11 Ge15 Ge12 114.80(16) 10_557 2_665
Ge11 Ge15 Ge12 114.80(16) . 2_665
Ge1 Ge11 Ge15 100.97(11) . .
Ge1 Ge11 Ge12 109.17(8) . .
Ge15 Ge11 Ge12 108.93(8) . .
Ge1 Ge11 Ge11 105.51(3) . 10_557
Ge15 Ge11 Ge11 55.08(6) . 10_557
Ge12 Ge11 Ge11 55.35(5) . 10_557
Ge11 Ge12 Ge11 69.29(9) . 10_557
Ge11 Ge12 Ge15 101.22(11) . 3_565
Ge11 Ge12 Ge15 101.22(11) 10_557 3_565
Ge11 Ge12 Li1 108.8(6) . .
Ge11 Ge12 Li1 108.8(6) 10_557 .
Ge15 Ge12 Li1 143.3(7) 3_565 .
Si2 Ge16 Ge10 113.38(11) . 11_667
Si2 Ge16 Ge10 113.38(11) . 2_665
Ge10 Ge16 Ge10 69.81(9) 11_667 2_665
Si2 Ge16 Ge13 119.69(14) . .
Ge10 Ge16 Ge13 115.27(12) 11_667 .
Ge10 Ge16 Ge13 115.27(12) 2_665 .
Ge1 Ge10 Ge16 100.56(8) . 3_565
Ge1 Ge10 Ge13 109.41(5) . .
Ge16 Ge10 Ge13 108.92(5) 3_565 .
Ge1 Ge10 Ge10 105.39(3) . 10_557
Ge16 Ge10 Ge10 55.09(4) 3_565 10_557
Ge13 Ge10 Ge10 55.32(3) . 10_557
Ge10 Ge13 Ge10 69.37(6) 10_557 .
Ge10 Ge13 Ge16 100.77(8) 10_557 .
Ge10 Ge13 Ge16 100.77(8) . .
Ge10 Ge13 Li1 114.5(6) 10_557 .
Ge10 Ge13 Li1 114.5(6) . .
Ge16 Ge13 Li1 136.5(7) . .
Si11 Si1 Si11 107.6(2) 2_665 .
Si11 Si1 Si11 107.6(2) 2_665 3_565
Si11 Si1 Si11 107.6(2) . 3_565
Si11 Si1 Si10 16.40(18) 2_665 2_665
Si11 Si1 Si10 119.26(19) . 2_665
Si11 Si1 Si10 92.31(18) 3_565 2_665
Si11 Si1 Si10 92.31(18) 2_665 .
Si11 Si1 Si10 16.40(18) . .
Si11 Si1 Si10 119.26(19) 3_565 .
Si10 Si1 Si10 105.5(3) 2_665 .
Si11 Si1 Si10 119.26(19) 2_665 3_565
Si11 Si1 Si10 92.31(18) . 3_565
Si11 Si1 Si10 16.40(18) 3_565 3_565
Si10 Si1 Si10 105.5(3) 2_665 3_565
Si10 Si1 Si10 105.5(3) . 3_565
Si11 Si1 Ge1 111.3(2) 2_665 .
Si11 Si1 Ge1 111.3(2) . .
Si11 Si1 Ge1 111.3(2) 3_565 .
Si10 Si1 Ge1 113.2(2) 2_665 .
Si10 Si1 Ge1 113.2(2) . .
Si10 Si1 Ge1 113.2(2) 3_565 .
Si21 Si2 Si21 73.9(5) . 10_557
Si21 Si2 Si20 37.8(3) . .
Si21 Si2 Si20 108.7(3) 10_557 .
Si21 Si2 Si20 108.7(3) . 10_557
Si21 Si2 Si20 37.8(3) 10_557 10_557
Si20 Si2 Si20 135.2(2) . 10_557
Si21 Si2 Si30 109.9(4) . .
Si21 Si2 Si30 131.9(3) 10_557 .
Si20 Si2 Si30 75.9(3) . .
Si20 Si2 Si30 105.0(2) 10_557 .
Si21 Si2 Si30 131.9(3) . 10_557
Si21 Si2 Si30 109.9(4) 10_557 10_557
Si20 Si2 Si30 105.0(2) . 10_557
Si20 Si2 Si30 75.9(3) 10_557 10_557
Si30 Si2 Si30 31.6(3) . 10_557
Si21 Si2 Ge15 117.9(2) . .
Si21 Si2 Ge15 117.9(2) 10_557 .
Si20 Si2 Ge15 111.65(11) . .
Si20 Si2 Ge15 111.65(11) 10_557 .
Si30 Si2 Ge15 102.8(2) . .
Si30 Si2 Ge15 102.8(2) 10_557 .
Si21 Si2 Ge16 106.9(2) . .
Si21 Si2 Ge16 106.9(2) 10_557 .
Si20 Si2 Ge16 109.48(12) . .
Si20 Si2 Ge16 109.48(12) 10_557 .
Si30 Si2 Ge16 116.6(2) . .
Si30 Si2 Ge16 116.6(2) 10_557 .
Ge15 Si2 Ge16 14.43(9) . .
C10C Si10 C10B 108.6(10) . .
C10C Si10 C10A 110.6(15) . .
C10B Si10 C10A 110.8(15) . .
C10C Si10 Si1 112.0(8) . .
C10B Si10 Si1 109.9(7) . .
C10A Si10 Si1 104.9(14) . .
C10D Si11 C10F 106.5(12) . .
C10D Si11 C10E 104.9(16) . .
C10F Si11 C10E 103.4(10) . .
C10D Si11 Si1 118.8(15) . .
C10F Si11 Si1 111.1(7) . .
C10E Si11 Si1 110.9(8) . .
C22 Si20 C24 120.8(13) . .
C22 Si20 C20 115.0(19) . .
C24 Si20 C20 92.2(11) . .
C22 Si20 Si2 113.0(9) . .
C24 Si20 Si2 108.0(6) . .
C20 Si20 Si2 105.2(11) . .
C25 Si21 C23 109(2) . .
C25 Si21 C24 135.4(14) . .
C23 Si21 C24 88.0(18) . .
C25 Si21 Si2 106.9(14) . .
C23 Si21 Si2 108.2(12) . .
C24 Si21 Si2 105.7(6) . .
C25 Si21 Si21 70.8(17) . 10_557
C23 Si21 Si21 157.9(12) . 10_557
C24 Si21 Si21 107.5(6) . 10_557
Si2 Si21 Si21 53.1(3) . 10_557
Si30 Si30 C32 163.0(12) 10_557 .
Si30 Si30 C33 68.8(3) 10_557 .
C32 Si30 C33 95.6(14) . .
Si30 Si30 C31 69.7(5) 10_557 .
C32 Si30 C31 122.2(8) . .
C33 Si30 C31 101.8(14) . .
Si30 Si30 C34 94.2(11) 10_557 .
C32 Si30 C34 102.1(15) . .
C33 Si30 C34 135.7(18) . .
C31 Si30 C34 35.1(16) . .
Si30 Si30 Si2 74.21(16) 10_557 .
C32 Si30 Si2 107.6(11) . .
C33 Si30 Si2 113.5(8) . .
C31 Si30 Si2 114.4(9) . .
C34 Si30 Si2 99.3(13) . .
C99A Si97 C99A 120.6(3) . 8_556
C99A Si97 Si99 109.6(4) . .
C99A Si97 Si99 106.4(4) 8_556 .
C99A Si97 C99B 109.3(6) . 7_556
C99A Si97 C99B 109.9(6) 8_556 7_556
Si99 Si97 C99B 98.7(4) . 7_556
C99A Si97 Si97 130.6(5) . 8_556
C99A Si97 Si97 49.8(4) 8_556 8_556
Si99 Si97 Si97 56.87(5) . 8_556
C99B Si97 Si97 119.4(5) 7_556 8_556
C99A Si97 Si97 53.1(4) . 9_556
C99A Si97 Si97 138.7(5) 8_556 9_556
Si99 Si97 Si97 56.87(5) . 9_556
C99B Si97 Si97 109.9(5) 7_556 9_556
Si97 Si97 Si97 100.0(3) 8_556 9_556
C99B Si98 C99B 117.4(3) 2 .
C99B Si98 C99B 117.4(3) 2 3
C99B Si98 C99B 117.4(3) . 3
C99B Si98 Si99 99.3(6) 2 .
C99B Si98 Si99 99.3(6) . .
C99B Si98 Si99 99.3(6) 3 .
Si97 Si99 Si97 180.0 8_556 2
Si97 Si99 Si97 66.26(10) 8_556 .
Si97 Si99 Si97 113.74(10) 2 .
Si97 Si99 Si97 113.74(10) 8_556 7_556
Si97 Si99 Si97 66.26(10) 2 7_556
Si97 Si99 Si97 180.0 . 7_556
Si97 Si99 Si97 66.26(10) 8_556 3
Si97 Si99 Si97 113.74(10) 2 3
Si97 Si99 Si97 113.74(10) . 3
Si97 Si99 Si97 66.26(10) 7_556 3
Si97 Si99 Si97 113.74(10) 8_556 9_556
Si97 Si99 Si97 66.26(10) 2 9_556
Si97 Si99 Si97 66.26(10) . 9_556
Si97 Si99 Si97 113.74(10) 7_556 9_556
Si97 Si99 Si97 180.0(2) 3 9_556
Si97 Si99 Si98 75.23(13) 8_556 .
Si97 Si99 Si98 104.77(13) 2 .
Si97 Si99 Si98 104.77(13) . .
Si97 Si99 Si98 75.23(13) 7_556 .
Si97 Si99 Si98 104.77(13) 3 .
Si97 Si99 Si98 75.23(13) 9_556 .
Si97 Si99 Si98 104.77(13) 8_556 7_556
Si97 Si99 Si98 75.23(13) 2 7_556
Si97 Si99 Si98 75.23(13) . 7_556
Si97 Si99 Si98 104.77(13) 7_556 7_556
Si97 Si99 Si98 75.23(13) 3 7_556
Si97 Si99 Si98 104.77(13) 9_556 7_556
Si98 Si99 Si98 180.0 . 7_556
O1 Li1 O1 119.7(10) 10_557 .
O1 Li1 Ge13 120.1(5) 10_557 .
O1 Li1 Ge13 120.1(5) . .
O1 Li1 Ge12 116.6(7) 10_557 .
O1 Li1 Ge12 116.6(7) . .
Ge13 Li1 Ge12 24.51(16) . .
C103 O1 C100 107.7(9) . .
C103 O1 Li1 132.4(9) . .
C100 O1 Li1 119.8(8) . .
O1 C103 C102 105.9(11) . .
C103 C102 C101 106.0(10) . .
C101 C100 O1 111.1(12) . .
C100 C101 C102 108.5(12) . .
Si20 C24 Si21 42.6(4) . .
O200 O200 O200 60.000(3) 3_565 2_665
O200 O200 C200 123(4) 3_565 2_665
O200 O200 C200 63(4) 2_665 2_665
C201 C200 O200 148(6) . 3_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ge1 Si1 2.417(2) .
Ge1 Ge11 2.4500(12) 3_565
Ge1 Ge11 2.4500(12) .
Ge1 Ge11 2.4500(12) 2_665
Ge1 Ge10 2.4512(9) .
Ge1 Ge10 2.4512(9) 3_565
Ge1 Ge10 2.4512(9) 2_665
Ge15 Si2 2.419(5) .
Ge15 Ge11 2.470(4) 10_557
Ge15 Ge11 2.470(4) .
Ge15 Ge12 2.562(5) 2_665
Ge11 Ge12 2.486(3) .
Ge11 Ge11 2.827(2) 10_557
Ge12 Ge11 2.486(3) 10_557
Ge12 Ge15 2.562(5) 3_565
Ge12 Li1 2.681(18) .
Ge16 Si2 2.427(4) .
Ge16 Ge10 2.479(2) 11_667
Ge16 Ge10 2.479(2) 2_665
Ge16 Ge13 2.561(3) .
Ge10 Ge16 2.479(2) 3_565
Ge10 Ge13 2.4923(16) .
Ge10 Ge10 2.8366(17) 10_557
Ge13 Ge10 2.4923(16) 10_557
Ge13 Li1 2.596(16) .
Si1 Si11 2.334(9) 2_665
Si1 Si11 2.334(9) .
Si1 Si11 2.334(9) 3_565
Si1 Si10 2.367(10) 2_665
Si1 Si10 2.367(10) .
Si1 Si10 2.367(10) 3_565
Si2 Si21 2.285(7) .
Si2 Si21 2.285(7) 10_557
Si2 Si20 2.334(4) .
Si2 Si20 2.334(4) 10_557
Si2 Si30 2.374(8) .
Si2 Si30 2.374(8) 10_557
Si10 C10C 1.863(18) .
Si10 C10B 1.87(2) .
Si10 C10A 2.18(5) .
Si11 C10D 1.64(4) .
Si11 C10F 1.887(17) .
Si11 C10E 1.90(2) .
Si20 C22 1.80(3) .
Si20 C24 1.996(14) .
Si20 C20 2.03(3) .
Si21 C25 1.81(4) .
Si21 C23 1.87(4) .
Si21 C24 2.116(18) .
Si21 Si21 2.746(16) 10_557
Si30 Si30 1.292(12) 10_557
Si30 C32 1.72(3) .
Si30 C33 1.79(2) .
Si30 C31 1.86(4) .
Si30 C34 2.00(3) .
Si97 C99A 1.962(12) .
Si97 C99A 2.051(11) 8_556
Si97 Si99 2.289(4) .
Si97 C99B 2.298(19) 7_556
Si97 Si97 2.502(6) 8_556
Si97 Si97 2.502(6) 9_556
Si98 C99B 2.012(15) 2
Si98 C99B 2.012(15) .
Si98 C99B 2.012(15) 3
Si98 Si99 2.531(8) .
Si99 Si97 2.289(5) 8_556
Si99 Si97 2.289(5) 2
Si99 Si97 2.289(4) 7_556
Si99 Si97 2.289(4) 3
Si99 Si97 2.289(4) 9_556
Si99 Si98 2.531(8) 7_556
Li1 O1 1.884(10) 10_557
Li1 O1 1.884(10) .
O1 C103 1.396(11) .
O1 C100 1.430(12) .
C103 C102 1.447(17) .
C102 C101 1.464(15) .
C100 C101 1.281(14) .
O200 O200 1.37(5) 3_565
O200 O200 1.37(5) 2_665
O200 C200 1.72(7) 2_665
C200 C201 1.45(9) .
C200 O200 1.72(7) 3_565
