# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

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

data_53
_database_code_depnum_ccdc_archive 'CCDC 2049717'
loop_
_audit_author_name
_audit_author_address
'Andreas Schnepf'
;University Tuebingen
Germany
;
_audit_update_record             
;
2020-12-11 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;
_audit_creation_date             2019-02-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H56 Ge2 Si6 Te4'
_chemical_formula_sum            'C20 H56 Ge2 Si6 Te4'
_chemical_formula_weight         1120.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.4299(11)
_cell_length_b                   11.7318(9)
_cell_length_c                   23.8209(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3753.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    150
_cell_measurement_theta_max      23.727
_cell_measurement_theta_min      2.458
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.852
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1281 before and 0.0634 after correction. The Ratio of minimum to maximum transmission is 0.8460. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.099
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.067
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            118532
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.459
_diffrn_reflns_theta_min         2.286
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3226
_reflns_number_total             3873
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.938
_refine_diff_density_min         -1.229
_refine_diff_density_rms         0.165
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3873
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0608P)²+33.6464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1342
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All Te(H) groups
2. Uiso/Uaniso restraints and constraints
C121 \\sim C221: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C231) \\sim Ueq, Uanis(C131) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C221) \\sim Ueq, Uanis(C121) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C222) = Uanis(Te11)
Uanis(C132) = Uanis(Te12)
3. Others
 Fixed Sof: Te11(0.5) H11(0.5) Te12(0.5) H12(0.5) Ge1(0.5) Ge2(0.5) Si1(0.5)
 Si12(0.5) Si13(0.5) Si22(0.5) C121(0.5) H12A(0.5) H12B(0.5) H12C(0.5)
 C122(0.5) H12D(0.5) H12E(0.5) H12F(0.5) H12J(0.5) H12K(0.5) H12L(0.5)
 H12G(0.5) H12H(0.5) H12I(0.5) C131(0.5) H13A(0.5) H13B(0.5) H13C(0.5)
 C132(0.5) H13D(0.5) H13E(0.5) H13F(0.5) H13J(0.5) H13K(0.5) H13L(0.5)
 H13G(0.5) H13H(0.5) H13I(0.5) C221(0.5) H22A(0.5) H22B(0.5) H22C(0.5)
 C222(0.5) H22D(0.5) H22E(0.5) H22F(0.5) C231(0.5) H23A(0.5) H23B(0.5)
 H23C(0.5) C232(0.5) H23D(0.5) H23E(0.5) H23F(0.5)
4.a Me refined with riding coordinates:
 C111(H11A,H11B,H11C), C112(H11D,H11E,H11F), C113(H11G,H11H,H11I), C121(H12A,
 H12B,H12C), C122(H12D,H12E,H12F), C123(H12J,H12K,H12L), C123(H12G,H12H,H12I),
 C131(H13A,H13B,H13C), C132(H13D,H13E,H13F), C133(H13J,H13K,H13L), C133(H13G,
 H13H,H13I), C221(H22A,H22B,H22C), C222(H22D,H22E,H22F), C231(H23A,H23B,H23C),
 C232(H23D,H23E,H23F)
4.b Idealised tetrahedral OH refined as rotating group:
 Te11(H11), Te12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.36459(3) 0.54507(4) 0.51262(2) 0.03367(16) Uani 1 1 d . . . . .
Te11 Te 0.42142(8) 0.22366(8) 0.46882(4) 0.0404(3) Uani 0.5 1 d . . P A 1
H11 H 0.4122 0.1620 0.4860 0.061 Uiso 0.5 1 calc GR . P A 1
Te12 Te 0.56270(8) 0.63886(9) 0.62369(4) 0.0412(3) Uani 0.5 1 d . . P B 2
H12 H 0.5808 0.6191 0.6560 0.062 Uiso 0.5 1 calc GR . P B 2
Ge1 Ge 0.48471(9) 0.37781(11) 0.53898(5) 0.0225(3) Uani 0.5 1 d . . P A 1
Ge2 Ge 0.50520(9) 0.45973(10) 0.56750(5) 0.0199(3) Uani 0.5 1 d . . P B 2
Si1 Si 0.4847(3) 0.1897(3) 0.56577(14) 0.0264(7) Uani 0.5 1 d . . P A 2
Si11 Si 0.36176(13) 0.33636(16) 0.65135(8) 0.0304(4) Uani 1 1 d . . . . .
Si12 Si 0.5394(3) 0.1666(3) 0.61412(17) 0.0349(8) Uani 0.5 1 d . . P A 1
Si13 Si 0.5881(3) 0.4159(3) 0.65746(17) 0.0358(8) Uani 0.5 1 d . . P A 1
Si22 Si 0.5932(3) 0.3128(3) 0.66650(15) 0.0298(7) Uani 0.5 1 d . . P A 2
C1 C 0.4900(4) 0.3227(5) 0.6159(2) 0.0240(12) Uani 1 1 d . . . . .
C111 C 0.3521(6) 0.2407(7) 0.7148(3) 0.0410(16) Uani 1 1 d . . . . .
H11A H 0.4065 0.2579 0.7409 0.062 Uiso 1 1 calc R . . . .
H11B H 0.2881 0.2536 0.7336 0.062 Uiso 1 1 calc R . . . .
H11C H 0.3566 0.1609 0.7030 0.062 Uiso 1 1 calc R . . . .
C112 C 0.3361(5) 0.4859(6) 0.6763(3) 0.0373(15) Uani 1 1 d . . . . .
H11D H 0.3897 0.5105 0.7015 0.056 Uiso 1 1 calc R . . . .
H11E H 0.3327 0.5373 0.6439 0.056 Uiso 1 1 calc R . . . .
H11F H 0.2726 0.4876 0.6965 0.056 Uiso 1 1 calc R . . . .
C113 C 0.2563(5) 0.2984(6) 0.6043(3) 0.0386(16) Uani 1 1 d . . . . .
H11G H 0.2658 0.2208 0.5899 0.058 Uiso 1 1 calc R . . . .
H11H H 0.1937 0.3023 0.6253 0.058 Uiso 1 1 calc R . . . .
H11I H 0.2538 0.3520 0.5727 0.058 Uiso 1 1 calc R . . . .
C121 C 0.6411(18) 0.144(2) 0.5632(8) 0.040(5) Uani 0.5 1 d . U P A 1
H12A H 0.6187 0.1671 0.5257 0.060 Uiso 0.5 1 calc R . P A 1
H12B H 0.6988 0.1906 0.5740 0.060 Uiso 0.5 1 calc R . P A 1
H12C H 0.6600 0.0637 0.5628 0.060 Uiso 0.5 1 calc R . P A 1
C122 C 0.5923(18) 0.1199(18) 0.6839(9) 0.044(5) Uani 0.5 1 d . . P A 1
H12D H 0.5418 0.1295 0.7132 0.066 Uiso 0.5 1 calc R . P A 1
H12E H 0.6119 0.0396 0.6818 0.066 Uiso 0.5 1 calc R . P A 1
H12F H 0.6507 0.1665 0.6930 0.066 Uiso 0.5 1 calc R . P A 1
C123 C 0.4307(6) 0.0643(6) 0.5996(3) 0.0403(17) Uani 1 1 d . . . . .
H12J H 0.4689 0.0458 0.6334 0.061 Uiso 0.5 1 calc R . P A 2
H12K H 0.3615 0.0803 0.6099 0.061 Uiso 0.5 1 calc R . P A 2
H12L H 0.4328 -0.0003 0.5736 0.061 Uiso 0.5 1 calc R . P A 2
H12G H 0.3777 0.0776 0.6270 0.061 Uiso 0.5 1 calc R . P A 1
H12H H 0.4050 0.0778 0.5617 0.061 Uiso 0.5 1 calc R . P A 1
H12I H 0.4541 -0.0146 0.6026 0.061 Uiso 0.5 1 calc R . P A 1
C131 C 0.719(3) 0.382(2) 0.6382(15) 0.035(6) Uani 0.5 1 d . U P A 1
H13A H 0.7318 0.3011 0.6446 0.052 Uiso 0.5 1 calc R . P A 1
H13B H 0.7298 0.4004 0.5985 0.052 Uiso 0.5 1 calc R . P A 1
H13C H 0.7643 0.4279 0.6614 0.052 Uiso 0.5 1 calc R . P A 1
C132 C 0.5756(13) 0.5653(13) 0.6438(6) 0.0412(3) Uani 0.5 1 d . . P A 1
H13D H 0.5820 0.5792 0.6034 0.062 Uiso 0.5 1 calc R . P A 1
H13E H 0.5102 0.5914 0.6566 0.062 Uiso 0.5 1 calc R . P A 1
H13F H 0.6279 0.6070 0.6638 0.062 Uiso 0.5 1 calc R . P A 1
C133 C 0.5747(6) 0.4061(7) 0.7322(3) 0.0451(18) Uani 1 1 d . . . . .
H13J H 0.6319 0.3970 0.7574 0.068 Uiso 0.5 1 calc R . P A 2
H13K H 0.5689 0.4862 0.7210 0.068 Uiso 0.5 1 calc R . P A 2
H13L H 0.5139 0.3825 0.7518 0.068 Uiso 0.5 1 calc R . P A 2
H13G H 0.5805 0.3263 0.7439 0.068 Uiso 0.5 1 calc R . P A 1
H13H H 0.6270 0.4512 0.7505 0.068 Uiso 0.5 1 calc R . P A 1
H13I H 0.5093 0.4356 0.7432 0.068 Uiso 0.5 1 calc R . P A 1
C221 C 0.6164(17) 0.143(2) 0.5447(8) 0.037(4) Uani 0.5 1 d . U P A 2
H22A H 0.6565 0.1311 0.5785 0.055 Uiso 0.5 1 calc R . P A 2
H22B H 0.6128 0.0724 0.5231 0.055 Uiso 0.5 1 calc R . P A 2
H22C H 0.6472 0.2030 0.5217 0.055 Uiso 0.5 1 calc R . P A 2
C222 C 0.4093(13) 0.2130(12) 0.5061(7) 0.0404(3) Uani 0.5 1 d . . P A 2
H22D H 0.4338 0.2797 0.4856 0.061 Uiso 0.5 1 calc R . P A 2
H22E H 0.4118 0.1458 0.4817 0.061 Uiso 0.5 1 calc R . P A 2
H22F H 0.3404 0.2264 0.5180 0.061 Uiso 0.5 1 calc R . P A 2
C231 C 0.720(3) 0.3477(19) 0.6349(17) 0.037(6) Uani 0.5 1 d . U P A 2
H23A H 0.7714 0.3409 0.6640 0.055 Uiso 0.5 1 calc R . P A 2
H23B H 0.7345 0.2944 0.6043 0.055 Uiso 0.5 1 calc R . P A 2
H23C H 0.7194 0.4257 0.6203 0.055 Uiso 0.5 1 calc R . P A 2
C232 C 0.6077(19) 0.1655(17) 0.6951(11) 0.045(6) Uani 0.5 1 d . . P A 2
H23D H 0.6632 0.1640 0.7218 0.067 Uiso 0.5 1 calc R . P A 2
H23E H 0.5462 0.1429 0.7143 0.067 Uiso 0.5 1 calc R . P A 2
H23F H 0.6212 0.1125 0.6643 0.067 Uiso 0.5 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 Ge1 2.6168(13) . ?
Te1 Ge1 2.5349(13) 5_666 ?
Te1 Ge2 2.5891(13) 5_666 ?
Te1 Ge2 2.5056(12) . ?
Te11 Ge1 2.6051(15) . ?
Te12 Ge2 2.6084(15) . ?
Ge1 Te1 2.5349(13) 5_666 ?
Ge1 C1 1.943(6) . ?
Ge2 Te1 2.5891(13) 5_666 ?
Ge2 C1 1.989(6) . ?
Si1 C1 1.965(7) . ?
Si1 C123 1.827(8) . ?
Si1 C221 1.92(2) . ?
Si1 C222 1.766(16) . ?
Si11 C1 1.925(6) . ?
Si11 C111 1.888(7) . ?
Si11 C112 1.884(7) . ?
Si11 C113 1.861(7) . ?
Si12 C1 1.948(7) . ?
Si12 C121 1.85(2) . ?
Si12 C122 1.89(2) . ?
Si12 C123 1.921(8) . ?
Si13 C1 1.979(7) . ?
Si13 C131 1.86(4) . ?
Si13 C132 1.791(16) . ?
Si13 C133 1.794(8) . ?
Si22 C1 1.842(7) . ?
Si22 C133 1.927(8) . ?
Si22 C231 1.91(4) . ?
Si22 C232 1.87(2) . ?

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
Ge1 Te1 Ge1 83.79(4) 5_666 . ?
Ge2 Te1 Ge2 82.35(4) . 5_666 ?
Te1 Ge1 Te1 96.21(4) 5_666 . ?
Te1 Ge1 Te11 101.37(5) 5_666 . ?
Te11 Ge1 Te1 99.52(5) . . ?
C1 Ge1 Te1 119.89(18) . . ?
C1 Ge1 Te1 123.14(19) . 5_666 ?
C1 Ge1 Te11 112.66(18) . . ?
Te1 Ge2 Te1 97.65(4) . 5_666 ?
Te1 Ge2 Te12 99.73(5) . . ?
Te1 Ge2 Te12 101.29(5) 5_666 . ?
C1 Ge2 Te1 123.22(18) . . ?
C1 Ge2 Te1 118.60(18) . 5_666 ?
C1 Ge2 Te12 112.63(18) . . ?
C123 Si1 C1 112.7(3) . . ?
C123 Si1 C221 104.7(8) . . ?
C221 Si1 C1 110.5(7) . . ?
C222 Si1 C1 112.7(6) . . ?
C222 Si1 C123 104.6(6) . . ?
C222 Si1 C221 111.2(8) . . ?
C111 Si11 C1 111.3(3) . . ?
C112 Si11 C1 112.3(3) . . ?
C112 Si11 C111 106.7(3) . . ?
C113 Si11 C1 113.3(3) . . ?
C113 Si11 C111 106.8(3) . . ?
C113 Si11 C112 105.9(3) . . ?
C121 Si12 C1 113.5(9) . . ?
C121 Si12 C122 105.0(10) . . ?
C121 Si12 C123 110.8(8) . . ?
C122 Si12 C1 112.4(7) . . ?
C122 Si12 C123 105.3(7) . . ?
C123 Si12 C1 109.4(3) . . ?
C131 Si13 C1 112.9(10) . . ?
C132 Si13 C1 112.8(6) . . ?
C132 Si13 C131 104.5(10) . . ?
C132 Si13 C133 103.5(6) . . ?
C133 Si13 C1 113.3(4) . . ?
C133 Si13 C131 109.1(11) . . ?
C1 Si22 C133 113.5(3) . . ?
C1 Si22 C231 113.6(12) . . ?
C1 Si22 C232 112.0(7) . . ?
C231 Si22 C133 108.3(10) . . ?
C232 Si22 C133 104.0(9) . . ?
C232 Si22 C231 104.5(12) . . ?
Ge1 C1 Si12 107.8(3) . . ?
Ge1 C1 Si13 108.2(3) . . ?
Si1 C1 Ge2 107.1(3) . . ?
Si11 C1 Ge1 110.7(3) . . ?
Si11 C1 Ge2 106.2(3) . . ?
Si11 C1 Si1 107.5(3) . . ?
Si11 C1 Si12 113.1(3) . . ?
Si11 C1 Si13 109.2(3) . . ?
Si12 C1 Si13 107.6(3) . . ?
Si22 C1 Ge2 110.7(3) . . ?
Si22 C1 Si1 112.0(3) . . ?
Si22 C1 Si11 113.0(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_92_sq
_database_code_depnum_ccdc_archive 'CCDC 2049718'
loop_
_audit_author_name
_audit_author_address
'Andreas Schnepf'
;University Tuebingen
Germany
;
_audit_update_record             
;
2020-12-11 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;
_audit_creation_date             2020-08-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H108 Ge6 Se10 Si12'
_chemical_formula_sum            'C40 H108 Ge6 Se10 Si12'
_chemical_formula_weight         2151.48
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_H-M_alt        'C 1 m 1'
_space_group_name_Hall           'C -2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'

_cell_length_a                   17.9129(14)
_cell_length_b                   20.5298(17)
_cell_length_c                   13.9220(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.402(2)
_cell_angle_gamma                90
_cell_volume                     5035.6(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5510
_cell_measurement_temperature    150
_cell_measurement_theta_max      25.346
_cell_measurement_theta_min      2.270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.546
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0936 before and 0.0377 after correction. The Ratio of minimum to maximum transmission is 0.7686. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.407
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.046
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26377
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.455
_diffrn_reflns_theta_min         1.487
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                7218
_reflns_number_total             10533
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.478
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         10533
_refine_ls_number_restraints     254
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0731P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1264
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.93(2)
 0.07(2)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
3. Restrained distances
 Si24-C211 = Si21-C211
 1.98 with sigma of 0.02
 Si26-C217
 1.98 with sigma of 0.02
 Si26-C2 \\sim Si22-C2 \\sim Si25-C2 \\sim Si21-C2 \\sim Si24-C2 \\sim Si23-C2
\\sim Si36-C3 \\sim Si31-C3
 \\sim Si33-C3 \\sim Si35-C3 \\sim Si32-C3 \\sim Si34-C3
 with sigma of 0.02
 Si23-Si22 \\sim Si22-Si21 \\sim Si21-Si23 \\sim Si26-Si24 \\sim Si24-Si25
\\sim Si25-Si26
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Si32 \\sim Si35: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
Si33 \\sim Si36: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
Si21 \\sim Si25: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Si23) \\sim Ueq, Uanis(Si24) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Si21) \\sim Ueq, Uanis(Si25) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C220) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C318) \\sim Ueq, Uanis(C316) \\sim Ueq, Uanis(C317) \\sim Ueq,
Uanis(C314) \\sim Ueq, Uanis(C311) \\sim Ueq, Uanis(C313) \\sim Ueq,
Uanis(C312) \\sim Ueq, Uanis(C319) \\sim Ueq, Uanis(C315) \\sim Ueq: with sigma
of 0.03 and sigma for terminal atoms of 0.06
Uanis(C215) \\sim Ueq, Uanis(C216) \\sim Ueq, Uanis(C212) \\sim Ueq,
Uanis(C213) \\sim Ueq, Uanis(C214) \\sim Ueq, Uanis(C219) \\sim Ueq,
Uanis(C218) \\sim Ueq: with sigma of 0.03 and sigma for terminal atoms of 0.06
Uanis(C218) \\sim Ueq, Uanis(C217) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.005
Uanis(C211) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C214) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(Si24)=Sof(Si25)=Sof(Si26)=Sof(Si34)=Sof(Si35)=Sof(Si36)=Sof(H6BA)=
 Sof(H7BA)=Sof(H8BA)=Sof(H21P)=Sof(H21Q)=Sof(H21R)=Sof(H21V)=Sof(H21W)=
 Sof(H21X)=Sof(HB)=Sof(HC)=Sof(HD)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(H21J)=
 Sof(H21K)=Sof(H21L)=Sof(C217)=Sof(H3AA)=Sof(H9BA)=Sof(H0CA)=Sof(HE)=Sof(HF)=
 Sof(HG)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(H31J)=Sof(H31K)=Sof(H31L)=Sof(H31P)=
 Sof(H31Q)=Sof(H31R)=Sof(HX)=Sof(HY)=Sof(HZ)=Sof(HS)=Sof(HT)=Sof(HU)=Sof(H31D)=
 Sof(H31E)=Sof(H31F)=Sof(H1BA)=Sof(H2BA)=Sof(H3BA)=Sof(H6AA)=Sof(H7AA)=
 Sof(H8AA)=Sof(H31V)=Sof(H31W)=Sof(H31X)=Sof(HN)=Sof(HO)=Sof(HP)=1-FVAR(1)
 Sof(Si21)=Sof(Si22)=Sof(Si23)=Sof(Si31)=Sof(Si32)=Sof(Si33)=Sof(H2AA)=
 Sof(H4BA)=Sof(H5BA)=Sof(H21M)=Sof(H21N)=Sof(H21O)=Sof(H21S)=Sof(H21T)=
 Sof(H21U)=Sof(H21Y)=Sof(H)=Sof(HA)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(H21G)=
 Sof(H21H)=Sof(H21I)=Sof(C218)=Sof(H21)=Sof(HJ)=Sof(HK)=Sof(H21Z)=Sof(HH)=
 Sof(HI)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(H31G)=Sof(H31H)=Sof(H31I)=Sof(H31M)=
 Sof(H31N)=Sof(H31O)=Sof(H31)=Sof(HV)=Sof(HW)=Sof(H31Z)=Sof(HQ)=Sof(HR)=
 Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(H1AA)=Sof(H9AA)=Sof(H0BA)=Sof(H0AA)=
 Sof(H4AA)=Sof(H5AA)=Sof(H31S)=Sof(H31T)=Sof(H31U)=Sof(H31Y)=Sof(HL)=Sof(HM)=
 FVAR(1)
6.a Me refined with riding coordinates:
 C211(H2AA,H4BA,H5BA), C211(H6BA,H7BA,H8BA), C212(H21M,H21N,H21O), C212(H21P,
 H21Q,H21R), C213(H21S,H21T,H21U), C213(H21V,H21W,H21X), C214(H21Y,H,HA),
 C214(HB,HC,HD), C215(H21A,H21B,H21C), C215(H21D,H21E,H21F), C216(H21G,H21H,
 H21I), C216(H21J,H21K,H21L), C217(H3AA,H9BA,H0CA), C218(H21,HJ,HK), C219(HE,HF,
 HG), C219(H21Z,HH,HI), C220(H22A,H22B,H22C), C220(H22D,H22E,H22F), C311(H31G,
 H31H,H31I), C311(H31J,H31K,H31L), C312(H31M,H31N,H31O), C312(H31P,H31Q,H31R),
 C313(H31,HV,HW), C313(HX,HY,HZ), C314(H31Z,HQ,HR), C314(HS,HT,HU), C315(H31A,
 H31B,H31C), C315(H31D,H31E,H31F), C316(H1AA,H9AA,H0BA), C316(H1BA,H2BA,H3BA),
 C317(H0AA,H4AA,H5AA), C317(H6AA,H7AA,H8AA), C318(H31S,H31T,H31U), C318(H31V,
 H31W,H31X), C319(H31Y,HL,HM), C319(HN,HO,HP)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.47459(9) 1.0000 0.54583(13) 0.0598(5) Uani 1 2 d S T P . .
Se2 Se 0.30489(11) 1.0000 0.64564(16) 0.0695(6) Uani 1 2 d S T P . .
Se3 Se 0.31807(7) 0.86314(8) 0.47130(8) 0.0599(4) Uani 1 1 d . . . . .
Se4 Se 0.43671(7) 0.86136(7) 0.73230(8) 0.0560(4) Uani 1 1 d . . . . .
Se5 Se 0.53280(6) 0.83404(7) 0.51181(7) 0.0521(3) Uani 1 1 d . . . . .
Se6 Se 0.42222(7) 0.70642(7) 0.57403(9) 0.0583(4) Uani 1 1 d . . . . .
Ge1 Ge 0.38976(7) 0.92414(7) 0.59514(9) 0.0526(3) Uani 1 1 d . . . . .
Ge2 Ge 0.50823(6) 0.78383(7) 0.65878(8) 0.0520(4) Uani 1 1 d . . . . .
Ge3 Ge 0.41269(6) 0.78611(7) 0.44691(8) 0.0490(3) Uani 1 1 d . . . . .
Si21 Si 0.6734(3) 0.8159(4) 0.7717(3) 0.0776(18) Uani 0.734(5) 1 d D U . A 1
Si22 Si 0.5562(3) 0.7427(4) 0.8792(3) 0.0590(16) Uani 0.734(5) 1 d D . . A 1
Si23 Si 0.6310(4) 0.6713(4) 0.7210(4) 0.090(2) Uani 0.734(5) 1 d D U . A 1
Si24 Si 0.6679(10) 0.7132(8) 0.7086(14) 0.087(6) Uani 0.266(5) 1 d D U . A 2
Si25 Si 0.6316(10) 0.8306(8) 0.8333(13) 0.096(5) Uani 0.266(5) 1 d D U . A 2
Si26 Si 0.5454(7) 0.6980(9) 0.8472(10) 0.065(5) Uani 0.266(5) 1 d D . . A 2
Si31 Si 0.4223(3) 0.8220(3) 0.2292(3) 0.0670(16) Uani 0.734(5) 1 d D . . A 1
Si32 Si 0.2812(3) 0.7426(4) 0.2774(4) 0.0722(18) Uani 0.734(5) 1 d D U . A 1
Si33 Si 0.4418(3) 0.6762(3) 0.2952(4) 0.0757(18) Uani 0.734(5) 1 d D U . A 1
Si34 Si 0.3451(8) 0.8287(7) 0.2300(9) 0.065(4) Uani 0.266(5) 1 d D . . A 2
Si35 Si 0.3135(8) 0.6878(8) 0.3070(9) 0.057(4) Uani 0.266(5) 1 d D U . A 2
Si36 Si 0.4795(8) 0.7299(9) 0.2667(10) 0.069(4) Uani 0.266(5) 1 d D U . A 2
C2 C 0.5919(6) 0.7527(5) 0.7604(7) 0.056(3) Uani 1 1 d D U . . .
C3 C 0.3879(5) 0.7550(5) 0.3088(7) 0.052(3) Uani 1 1 d D U . . .
C211 C 0.7281(10) 0.7944(9) 0.6661(13) 0.116(7) Uani 1 1 d D U . . .
H2AA H 0.7463 0.7493 0.6737 0.174 Uiso 0.734(5) 1 calc R . . A 1
H4BA H 0.6940 0.7992 0.6031 0.174 Uiso 0.734(5) 1 calc R . . A 1
H5BA H 0.7715 0.8239 0.6687 0.174 Uiso 0.734(5) 1 calc R . . A 1
H6BA H 0.7708 0.7789 0.6370 0.174 Uiso 0.266(5) 1 calc R . . A 2
H7BA H 0.6940 0.8205 0.6182 0.174 Uiso 0.266(5) 1 calc R . . A 2
H8BA H 0.7474 0.8211 0.7235 0.174 Uiso 0.266(5) 1 calc R . . A 2
C212 C 0.7374(9) 0.8096(10) 0.8893(12) 0.096(5) Uani 1 1 d . U . . .
H21M H 0.7585 0.7655 0.8973 0.144 Uiso 0.734(5) 1 calc R . . A 1
H21N H 0.7788 0.8412 0.8918 0.144 Uiso 0.734(5) 1 calc R . . A 1
H21O H 0.7093 0.8188 0.9420 0.144 Uiso 0.734(5) 1 calc R . . A 1
H21P H 0.7389 0.7708 0.9306 0.144 Uiso 0.266(5) 1 calc R . . A 2
H21Q H 0.7657 0.8012 0.8365 0.144 Uiso 0.266(5) 1 calc R . . A 2
H21R H 0.7605 0.8464 0.9287 0.144 Uiso 0.266(5) 1 calc R . . A 2
C213 C 0.6376(7) 0.8985(9) 0.7636(10) 0.086(5) Uani 1 1 d . U . . .
H21S H 0.6027 0.9044 0.7014 0.129 Uiso 0.734(5) 1 calc R . . A 1
H21T H 0.6105 0.9067 0.8177 0.129 Uiso 0.734(5) 1 calc R . . A 1
H21U H 0.6800 0.9291 0.7675 0.129 Uiso 0.734(5) 1 calc R . . A 1
H21V H 0.6579 0.9348 0.8060 0.129 Uiso 0.266(5) 1 calc R . . A 2
H21W H 0.6712 0.8897 0.7169 0.129 Uiso 0.266(5) 1 calc R . . A 2
H21X H 0.5869 0.9098 0.7281 0.129 Uiso 0.266(5) 1 calc R . . A 2
C214 C 0.5579(10) 0.8316(11) 0.9463(13) 0.114(6) Uani 1 1 d . U . . .
H21Y H 0.5395 0.8269 1.0081 0.172 Uiso 0.734(5) 1 calc R . . A 1
H H 0.6100 0.8484 0.9593 0.172 Uiso 0.734(5) 1 calc R . . A 1
HA H 0.5251 0.8620 0.9037 0.172 Uiso 0.734(5) 1 calc R . . A 1
HB H 0.5609 0.7892 0.9793 0.172 Uiso 0.266(5) 1 calc R . . A 2
HC H 0.5751 0.8658 0.9942 0.172 Uiso 0.266(5) 1 calc R . . A 2
HD H 0.5053 0.8400 0.9151 0.172 Uiso 0.266(5) 1 calc R . . A 2
C215 C 0.6142(9) 0.6841(9) 0.9696(11) 0.093(5) Uani 1 1 d . U . . .
H21A H 0.5920 0.6817 1.0290 0.140 Uiso 0.734(5) 1 calc R . . A 1
H21B H 0.6137 0.6407 0.9401 0.140 Uiso 0.734(5) 1 calc R . . A 1
H21C H 0.6666 0.6998 0.9863 0.140 Uiso 0.734(5) 1 calc R . . A 1
H21D H 0.6659 0.6786 0.9572 0.140 Uiso 0.266(5) 1 calc R . . A 2
H21E H 0.6124 0.7218 1.0124 0.140 Uiso 0.266(5) 1 calc R . . A 2
H21F H 0.5990 0.6449 1.0013 0.140 Uiso 0.266(5) 1 calc R . . A 2
C216 C 0.4539(7) 0.7083(8) 0.8571(11) 0.072(4) Uani 1 1 d . U . . .
H21G H 0.4368 0.7036 0.9197 0.108 Uiso 0.734(5) 1 calc R . . A 1
H21H H 0.4200 0.7383 0.8151 0.108 Uiso 0.734(5) 1 calc R . . A 1
H21I H 0.4531 0.6657 0.8252 0.108 Uiso 0.734(5) 1 calc R . . A 1
H21J H 0.4232 0.7150 0.7920 0.108 Uiso 0.266(5) 1 calc R . . A 2
H21K H 0.4358 0.6695 0.8869 0.108 Uiso 0.266(5) 1 calc R . . A 2
H21L H 0.4492 0.7464 0.8980 0.108 Uiso 0.266(5) 1 calc R . . A 2
C217 C 0.529(5) 0.606(2) 0.803(7) 0.14(3) Uani 0.266(5) 1 d D U . A 2
H3AA H 0.5776 0.5875 0.7920 0.213 Uiso 0.266(5) 1 calc R . . A 2
H9BA H 0.5110 0.5805 0.8540 0.213 Uiso 0.266(5) 1 calc R . . A 2
H0CA H 0.4920 0.6043 0.7428 0.213 Uiso 0.266(5) 1 calc R . . A 2
C218 C 0.5653(13) 0.6046(11) 0.7347(17) 0.092(7) Uani 0.734(5) 1 d . U . A 1
H21 H 0.5519 0.6065 0.7999 0.138 Uiso 0.734(5) 1 calc R . . A 1
HJ H 0.5192 0.6089 0.6851 0.138 Uiso 0.734(5) 1 calc R . . A 1
HK H 0.5897 0.5627 0.7265 0.138 Uiso 0.734(5) 1 calc R . . A 1
C219 C 0.7292(10) 0.6509(11) 0.7994(13) 0.119(7) Uani 1 1 d . U . . .
HE H 0.7685 0.6316 0.7677 0.179 Uiso 0.266(5) 1 calc R . . A 2
HF H 0.7532 0.6739 0.8587 0.179 Uiso 0.266(5) 1 calc R . . A 2
HG H 0.6962 0.6164 0.8167 0.179 Uiso 0.266(5) 1 calc R . . A 2
H21Z H 0.7282 0.6602 0.8682 0.179 Uiso 0.734(5) 1 calc R . . A 1
HH H 0.7405 0.6046 0.7919 0.179 Uiso 0.734(5) 1 calc R . . A 1
HI H 0.7684 0.6775 0.7777 0.179 Uiso 0.734(5) 1 calc R . . A 1
C220 C 0.6415(10) 0.6521(9) 0.5988(11) 0.095(5) Uani 1 1 d . U . . .
H22A H 0.6760 0.6835 0.5768 0.142 Uiso 0.734(5) 1 calc R . . A 1
H22B H 0.6623 0.6081 0.5971 0.142 Uiso 0.734(5) 1 calc R . . A 1
H22C H 0.5918 0.6542 0.5557 0.142 Uiso 0.734(5) 1 calc R . . A 1
H22D H 0.6880 0.6354 0.5800 0.142 Uiso 0.266(5) 1 calc R . . A 2
H22E H 0.6122 0.6157 0.6186 0.142 Uiso 0.266(5) 1 calc R . . A 2
H22F H 0.6110 0.6747 0.5432 0.142 Uiso 0.266(5) 1 calc R . . A 2
C311 C 0.3745(11) 0.8120(9) 0.0993(11) 0.101(6) Uani 1 1 d . U . . .
H31G H 0.3848 0.7683 0.0766 0.152 Uiso 0.734(5) 1 calc R . . A 1
H31H H 0.3196 0.8178 0.0944 0.152 Uiso 0.734(5) 1 calc R . . A 1
H31I H 0.3940 0.8447 0.0589 0.152 Uiso 0.734(5) 1 calc R . . A 1
H31J H 0.3491 0.7725 0.0705 0.152 Uiso 0.266(5) 1 calc R . . A 2
H31K H 0.3591 0.8491 0.0560 0.152 Uiso 0.266(5) 1 calc R . . A 2
H31L H 0.4296 0.8063 0.1079 0.152 Uiso 0.266(5) 1 calc R . . A 2
C312 C 0.4003(8) 0.9048(8) 0.2664(9) 0.076(4) Uani 1 1 d . U . . .
H31M H 0.4245 0.9120 0.3346 0.114 Uiso 0.734(5) 1 calc R . . A 1
H31N H 0.4196 0.9366 0.2246 0.114 Uiso 0.734(5) 1 calc R . . A 1
H31O H 0.3452 0.9097 0.2601 0.114 Uiso 0.734(5) 1 calc R . . A 1
H31P H 0.3776 0.9411 0.2257 0.114 Uiso 0.266(5) 1 calc R . . A 2
H31Q H 0.3994 0.9144 0.3352 0.114 Uiso 0.266(5) 1 calc R . . A 2
H31R H 0.4529 0.8987 0.2576 0.114 Uiso 0.266(5) 1 calc R . . A 2
C313 C 0.2280(8) 0.8229(10) 0.2409(11) 0.099(6) Uani 1 1 d . U . . .
H31 H 0.1733 0.8144 0.2253 0.149 Uiso 0.734(5) 1 calc R . . A 1
HV H 0.2387 0.8539 0.2952 0.149 Uiso 0.734(5) 1 calc R . . A 1
HW H 0.2450 0.8413 0.1835 0.149 Uiso 0.734(5) 1 calc R . . A 1
HX H 0.2082 0.7799 0.2188 0.149 Uiso 0.266(5) 1 calc R . . A 2
HY H 0.2225 0.8295 0.3089 0.149 Uiso 0.266(5) 1 calc R . . A 2
HZ H 0.1996 0.8566 0.1998 0.149 Uiso 0.266(5) 1 calc R . . A 2
C314 C 0.2569(9) 0.6781(11) 0.1742(11) 0.113(7) Uani 1 1 d . U . . .
H31Z H 0.2018 0.6720 0.1585 0.169 Uiso 0.734(5) 1 calc R . . A 1
HQ H 0.2754 0.6932 0.1159 0.169 Uiso 0.734(5) 1 calc R . . A 1
HR H 0.2814 0.6366 0.1961 0.169 Uiso 0.734(5) 1 calc R . . A 1
HS H 0.2925 0.6706 0.1294 0.169 Uiso 0.266(5) 1 calc R . . A 2
HT H 0.2223 0.6409 0.1715 0.169 Uiso 0.266(5) 1 calc R . . A 2
HU H 0.2277 0.7178 0.1550 0.169 Uiso 0.266(5) 1 calc R . . A 2
C315 C 0.2466(8) 0.7016(9) 0.3886(10) 0.087(5) Uani 1 1 d . U . . .
H31A H 0.1916 0.6950 0.3729 0.131 Uiso 0.734(5) 1 calc R . . A 1
H31B H 0.2720 0.6595 0.4024 0.131 Uiso 0.734(5) 1 calc R . . A 1
H31C H 0.2590 0.7299 0.4460 0.131 Uiso 0.734(5) 1 calc R . . A 1
H31D H 0.2107 0.6652 0.3833 0.131 Uiso 0.266(5) 1 calc R . . A 2
H31E H 0.2742 0.7048 0.4559 0.131 Uiso 0.266(5) 1 calc R . . A 2
H31F H 0.2189 0.7422 0.3705 0.131 Uiso 0.266(5) 1 calc R . . A 2
C316 C 0.3940(12) 0.6068(8) 0.3492(13) 0.115(7) Uani 1 1 d . U . . .
H1AA H 0.3399 0.6064 0.3207 0.172 Uiso 0.734(5) 1 calc R . . A 1
H9AA H 0.4172 0.5655 0.3349 0.172 Uiso 0.734(5) 1 calc R . . A 1
H0BA H 0.4003 0.6126 0.4201 0.172 Uiso 0.734(5) 1 calc R . . A 1
H1BA H 0.4278 0.6030 0.3013 0.172 Uiso 0.266(5) 1 calc R . . A 2
H2BA H 0.4243 0.6155 0.4139 0.172 Uiso 0.266(5) 1 calc R . . A 2
H3BA H 0.3658 0.5661 0.3510 0.172 Uiso 0.266(5) 1 calc R . . A 2
C317 C 0.4455(12) 0.6619(11) 0.1561(12) 0.119(7) Uani 1 1 d . U . . .
H0AA H 0.3940 0.6638 0.1177 0.178 Uiso 0.734(5) 1 calc R . . A 1
H4AA H 0.4768 0.6957 0.1334 0.178 Uiso 0.734(5) 1 calc R . . A 1
H5AA H 0.4676 0.6190 0.1480 0.178 Uiso 0.734(5) 1 calc R . . A 1
H6AA H 0.4900 0.6466 0.1306 0.178 Uiso 0.266(5) 1 calc R . . A 2
H7AA H 0.4211 0.6249 0.1824 0.178 Uiso 0.266(5) 1 calc R . . A 2
H8AA H 0.4095 0.6822 0.1033 0.178 Uiso 0.266(5) 1 calc R . . A 2
C318 C 0.5406(8) 0.6711(10) 0.3540(10) 0.096(6) Uani 1 1 d . U . . .
H31S H 0.5694 0.7059 0.3294 0.144 Uiso 0.734(5) 1 calc R . . A 1
H31T H 0.5444 0.6758 0.4247 0.144 Uiso 0.734(5) 1 calc R . . A 1
H31U H 0.5613 0.6287 0.3395 0.144 Uiso 0.734(5) 1 calc R . . A 1
H31V H 0.5865 0.6602 0.3282 0.144 Uiso 0.266(5) 1 calc R . . A 2
H31W H 0.5549 0.6916 0.4182 0.144 Uiso 0.266(5) 1 calc R . . A 2
H31X H 0.5117 0.6312 0.3602 0.144 Uiso 0.266(5) 1 calc R . . A 2
C319 C 0.5294(8) 0.8133(9) 0.2334(10) 0.087(5) Uani 1 1 d . U . . .
H31Y H 0.5407 0.7691 0.2135 0.130 Uiso 0.734(5) 1 calc R . . A 1
HL H 0.5459 0.8449 0.1888 0.130 Uiso 0.734(5) 1 calc R . . A 1
HM H 0.5564 0.8214 0.3001 0.130 Uiso 0.734(5) 1 calc R . . A 1
HN H 0.5770 0.8029 0.2113 0.130 Uiso 0.266(5) 1 calc R . . A 2
HO H 0.4953 0.8362 0.1814 0.130 Uiso 0.266(5) 1 calc R . . A 2
HP H 0.5402 0.8411 0.2915 0.130 Uiso 0.266(5) 1 calc R . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 Ge1 2.3626(17) 2_575 ?
Se1 Ge1 2.3626(17) . ?
Se2 Ge1 2.3700(17) . ?
Se2 Ge1 2.3700(17) 2_575 ?
Se3 Ge1 2.3218(18) . ?
Se3 Ge3 2.3868(18) . ?
Se4 Ge1 2.3313(18) . ?
Se4 Ge2 2.3865(18) . ?
Se5 Ge2 2.4016(16) . ?
Se5 Ge3 2.3898(16) . ?
Se6 Ge2 2.3739(18) . ?
Se6 Ge3 2.3935(18) . ?
Ge2 C2 1.972(11) . ?
Ge3 C3 1.998(10) . ?
Si21 C2 1.939(11) . ?
Si21 C211 1.958(16) . ?
Si21 C212 1.826(16) . ?
Si21 C213 1.810(19) . ?
Si22 C2 1.889(10) . ?
Si22 C214 2.05(2) . ?
Si22 C215 1.908(15) . ?
Si22 C216 1.935(15) . ?
Si23 C2 1.929(11) . ?
Si23 C218 1.84(2) . ?
Si23 C219 1.942(18) . ?
Si23 C220 1.789(17) . ?
Si24 C2 1.840(14) . ?
Si24 C211 2.13(2) . ?
Si24 C219 1.98(3) . ?
Si24 C220 1.97(3) . ?
Si25 C2 1.958(14) . ?
Si25 C212 1.96(2) . ?
Si25 C213 1.71(2) . ?
Si25 C214 2.23(2) . ?
Si26 C2 1.943(13) . ?
Si26 C215 1.93(2) . ?
Si26 C216 1.684(18) . ?
Si26 C217 1.99(3) . ?
Si31 C3 1.934(10) . ?
Si31 C311 1.867(17) . ?
Si31 C312 1.840(17) . ?
Si31 C319 1.918(14) . ?
Si32 C3 1.899(10) . ?
Si32 C313 1.93(2) . ?
Si32 C314 1.944(18) . ?
Si32 C315 1.957(15) . ?
Si33 C3 1.912(11) . ?
Si33 C316 1.885(19) . ?
Si33 C317 1.971(15) . ?
Si33 C318 1.814(15) . ?
Si34 C3 1.943(14) . ?
Si34 C311 2.01(2) . ?
Si34 C312 1.87(2) . ?
Si34 C313 2.13(2) . ?
Si35 C3 1.915(13) . ?
Si35 C314 1.95(2) . ?
Si35 C315 1.82(2) . ?
Si35 C316 2.21(3) . ?
Si36 C3 1.911(13) . ?
Si36 C317 2.09(2) . ?
Si36 C318 1.91(2) . ?
Si36 C319 2.02(2) . ?
C211 H2AA 0.9800 . ?
C211 H4BA 0.9800 . ?
C211 H5BA 0.9800 . ?
C211 H6BA 0.9800 . ?
C211 H7BA 0.9800 . ?
C211 H8BA 0.9800 . ?
C212 H21M 0.9800 . ?
C212 H21N 0.9800 . ?
C212 H21O 0.9800 . ?
C212 H21P 0.9800 . ?
C212 H21Q 0.9800 . ?
C212 H21R 0.9800 . ?
C213 H21S 0.9800 . ?
C213 H21T 0.9800 . ?
C213 H21U 0.9800 . ?
C213 H21V 0.9800 . ?
C213 H21W 0.9800 . ?
C213 H21X 0.9800 . ?
C214 H21Y 0.9800 . ?
C214 H 0.9800 . ?
C214 HA 0.9800 . ?
C214 HB 0.9800 . ?
C214 HC 0.9800 . ?
C214 HD 0.9800 . ?
C215 H21A 0.9800 . ?
C215 H21B 0.9800 . ?
C215 H21C 0.9800 . ?
C215 H21D 0.9800 . ?
C215 H21E 0.9800 . ?
C215 H21F 0.9800 . ?
C216 H21G 0.9800 . ?
C216 H21H 0.9800 . ?
C216 H21I 0.9800 . ?
C216 H21J 0.9800 . ?
C216 H21K 0.9800 . ?
C216 H21L 0.9800 . ?
C217 H3AA 0.9800 . ?
C217 H9BA 0.9800 . ?
C217 H0CA 0.9800 . ?
C218 H21 0.9800 . ?
C218 HJ 0.9800 . ?
C218 HK 0.9800 . ?
C219 HE 0.9800 . ?
C219 HF 0.9800 . ?
C219 HG 0.9800 . ?
C219 H21Z 0.9800 . ?
C219 HH 0.9800 . ?
C219 HI 0.9800 . ?
C220 H22A 0.9800 . ?
C220 H22B 0.9800 . ?
C220 H22C 0.9800 . ?
C220 H22D 0.9800 . ?
C220 H22E 0.9800 . ?
C220 H22F 0.9800 . ?
C311 H31G 0.9800 . ?
C311 H31H 0.9800 . ?
C311 H31I 0.9800 . ?
C311 H31J 0.9800 . ?
C311 H31K 0.9800 . ?
C311 H31L 0.9800 . ?
C312 H31M 0.9800 . ?
C312 H31N 0.9800 . ?
C312 H31O 0.9800 . ?
C312 H31P 0.9800 . ?
C312 H31Q 0.9800 . ?
C312 H31R 0.9800 . ?
C313 H31 0.9800 . ?
C313 HV 0.9800 . ?
C313 HW 0.9800 . ?
C313 HX 0.9800 . ?
C313 HY 0.9800 . ?
C313 HZ 0.9800 . ?
C314 H31Z 0.9800 . ?
C314 HQ 0.9800 . ?
C314 HR 0.9800 . ?
C314 HS 0.9800 . ?
C314 HT 0.9800 . ?
C314 HU 0.9800 . ?
C315 H31A 0.9800 . ?
C315 H31B 0.9800 . ?
C315 H31C 0.9800 . ?
C315 H31D 0.9800 . ?
C315 H31E 0.9800 . ?
C315 H31F 0.9800 . ?
C316 H1AA 0.9800 . ?
C316 H9AA 0.9800 . ?
C316 H0BA 0.9800 . ?
C316 H1BA 0.9800 . ?
C316 H2BA 0.9800 . ?
C316 H3BA 0.9800 . ?
C317 H0AA 0.9800 . ?
C317 H4AA 0.9800 . ?
C317 H5AA 0.9800 . ?
C317 H6AA 0.9800 . ?
C317 H7AA 0.9800 . ?
C317 H8AA 0.9800 . ?
C318 H31S 0.9800 . ?
C318 H31T 0.9800 . ?
C318 H31U 0.9800 . ?
C318 H31V 0.9800 . ?
C318 H31W 0.9800 . ?
C318 H31X 0.9800 . ?
C319 H31Y 0.9800 . ?
C319 HL 0.9800 . ?
C319 HM 0.9800 . ?
C319 HN 0.9800 . ?
C319 HO 0.9800 . ?
C319 HP 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
Ge1 Se1 Ge1 82.47(8) 2_575 . ?
Ge1 Se2 Ge1 82.16(8) . 2_575 ?
Ge1 Se3 Ge3 98.70(6) . . ?
Ge1 Se4 Ge2 99.18(6) . . ?
Ge3 Se5 Ge2 81.63(5) . . ?
Ge2 Se6 Ge3 82.13(6) . . ?
Se1 Ge1 Se2 97.68(6) . . ?
Se3 Ge1 Se1 115.99(7) . . ?
Se3 Ge1 Se2 106.04(8) . . ?
Se3 Ge1 Se4 112.30(7) . . ?
Se4 Ge1 Se1 116.53(7) . . ?
Se4 Ge1 Se2 106.03(7) . . ?
Se4 Ge2 Se5 105.92(7) . . ?
Se6 Ge2 Se4 108.01(6) . . ?
Se6 Ge2 Se5 93.80(6) . . ?
C2 Ge2 Se4 107.8(3) . . ?
C2 Ge2 Se5 121.2(3) . . ?
C2 Ge2 Se6 118.7(3) . . ?
Se3 Ge3 Se5 106.70(7) . . ?
Se3 Ge3 Se6 107.78(6) . . ?
Se5 Ge3 Se6 93.60(6) . . ?
C3 Ge3 Se3 107.9(3) . . ?
C3 Ge3 Se5 121.6(2) . . ?
C3 Ge3 Se6 117.8(3) . . ?
C2 Si21 C211 105.1(7) . . ?
C212 Si21 C2 111.5(7) . . ?
C212 Si21 C211 109.8(8) . . ?
C213 Si21 C2 111.6(6) . . ?
C213 Si21 C211 112.6(8) . . ?
C213 Si21 C212 106.2(9) . . ?
C2 Si22 C214 108.8(7) . . ?
C2 Si22 C215 114.6(6) . . ?
C2 Si22 C216 111.2(6) . . ?
C215 Si22 C214 107.4(8) . . ?
C215 Si22 C216 105.2(8) . . ?
C216 Si22 C214 109.5(8) . . ?
C2 Si23 C219 111.5(8) . . ?
C218 Si23 C2 110.1(8) . . ?
C218 Si23 C219 108.2(10) . . ?
C220 Si23 C2 124.6(8) . . ?
C220 Si23 C218 96.5(10) . . ?
C220 Si23 C219 104.3(8) . . ?
C2 Si24 C211 102.3(9) . . ?
C2 Si24 C219 113.5(10) . . ?
C2 Si24 C220 119.6(12) . . ?
C219 Si24 C211 115.6(12) . . ?
C220 Si24 C211 110.2(11) . . ?
C220 Si24 C219 96.4(11) . . ?
C2 Si25 C212 105.2(10) . . ?
C2 Si25 C214 99.6(9) . . ?
C212 Si25 C214 112.0(11) . . ?
C213 Si25 C2 115.2(11) . . ?
C213 Si25 C212 104.5(11) . . ?
C213 Si25 C214 119.8(12) . . ?
C2 Si26 C217 114(3) . . ?
C215 Si26 C2 111.0(9) . . ?
C215 Si26 C217 99(3) . . ?
C216 Si26 C2 120.7(11) . . ?
C216 Si26 C215 114.9(10) . . ?
C216 Si26 C217 93(3) . . ?
C311 Si31 C3 109.8(7) . . ?
C311 Si31 C319 107.5(7) . . ?
C312 Si31 C3 112.9(6) . . ?
C312 Si31 C311 106.9(8) . . ?
C312 Si31 C319 109.9(7) . . ?
C319 Si31 C3 109.7(6) . . ?
C3 Si32 C313 112.0(7) . . ?
C3 Si32 C314 110.1(7) . . ?
C3 Si32 C315 109.0(6) . . ?
C313 Si32 C314 110.7(8) . . ?
C313 Si32 C315 111.4(8) . . ?
C314 Si32 C315 103.4(7) . . ?
C3 Si33 C317 109.3(8) . . ?
C316 Si33 C3 109.0(7) . . ?
C316 Si33 C317 112.2(9) . . ?
C318 Si33 C3 118.2(8) . . ?
C318 Si33 C316 104.6(9) . . ?
C318 Si33 C317 103.4(8) . . ?
C3 Si34 C311 103.7(9) . . ?
C3 Si34 C313 102.1(9) . . ?
C311 Si34 C313 118.4(10) . . ?
C312 Si34 C3 111.2(9) . . ?
C312 Si34 C311 100.1(9) . . ?
C312 Si34 C313 120.5(10) . . ?
C3 Si35 C314 109.1(9) . . ?
C3 Si35 C316 96.8(8) . . ?
C314 Si35 C316 112.1(11) . . ?
C315 Si35 C3 114.6(10) . . ?
C315 Si35 C314 108.7(9) . . ?
C315 Si35 C316 115.1(10) . . ?
C3 Si36 C317 104.7(9) . . ?
C3 Si36 C318 113.6(9) . . ?
C3 Si36 C319 106.4(9) . . ?
C318 Si36 C317 95.9(11) . . ?
C318 Si36 C319 117.0(10) . . ?
C319 Si36 C317 118.7(10) . . ?
Si21 C2 Ge2 107.7(5) . . ?
Si22 C2 Ge2 109.3(5) . . ?
Si22 C2 Si21 111.8(6) . . ?
Si22 C2 Si23 110.7(6) . . ?
Si23 C2 Ge2 110.2(5) . . ?
Si23 C2 Si21 107.2(6) . . ?
Si24 C2 Ge2 112.5(8) . . ?
Si24 C2 Si25 109.7(8) . . ?
Si24 C2 Si26 114.8(9) . . ?
Si25 C2 Ge2 105.4(7) . . ?
Si26 C2 Ge2 106.2(6) . . ?
Si26 C2 Si25 107.8(8) . . ?
Si31 C3 Ge3 106.6(5) . . ?
Si32 C3 Ge3 107.7(5) . . ?
Si32 C3 Si31 112.1(5) . . ?
Si32 C3 Si33 111.6(6) . . ?
Si33 C3 Ge3 109.7(5) . . ?
Si33 C3 Si31 109.0(5) . . ?
Si34 C3 Ge3 106.9(6) . . ?
Si35 C3 Ge3 106.0(6) . . ?
Si35 C3 Si34 110.5(8) . . ?
Si36 C3 Ge3 109.1(6) . . ?
Si36 C3 Si34 108.1(8) . . ?
Si36 C3 Si35 115.8(9) . . ?
Si21 C211 H2AA 109.5 . . ?
Si21 C211 H4BA 109.5 . . ?
Si21 C211 H5BA 109.5 . . ?
Si24 C211 H6BA 109.5 . . ?
Si24 C211 H7BA 109.5 . . ?
Si24 C211 H8BA 109.5 . . ?
H2AA C211 H4BA 109.5 . . ?
H2AA C211 H5BA 109.5 . . ?
H4BA C211 H5BA 109.5 . . ?
H6BA C211 H7BA 109.5 . . ?
H6BA C211 H8BA 109.5 . . ?
H7BA C211 H8BA 109.5 . . ?
Si21 C212 H21M 109.5 . . ?
Si21 C212 H21N 109.5 . . ?
Si21 C212 H21O 109.5 . . ?
Si25 C212 H21P 109.5 . . ?
Si25 C212 H21Q 109.5 . . ?
Si25 C212 H21R 109.5 . . ?
H21M C212 H21N 109.5 . . ?
H21M C212 H21O 109.5 . . ?
H21N C212 H21O 109.5 . . ?
H21P C212 H21Q 109.5 . . ?
H21P C212 H21R 109.5 . . ?
H21Q C212 H21R 109.5 . . ?
Si21 C213 H21S 109.5 . . ?
Si21 C213 H21T 109.5 . . ?
Si21 C213 H21U 109.5 . . ?
Si25 C213 H21V 109.5 . . ?
Si25 C213 H21W 109.5 . . ?
Si25 C213 H21X 109.5 . . ?
H21S C213 H21T 109.5 . . ?
H21S C213 H21U 109.5 . . ?
H21T C213 H21U 109.5 . . ?
H21V C213 H21W 109.5 . . ?
H21V C213 H21X 109.5 . . ?
H21W C213 H21X 109.5 . . ?
Si22 C214 H21Y 109.5 . . ?
Si22 C214 H 109.5 . . ?
Si22 C214 HA 109.5 . . ?
Si25 C214 HB 109.5 . . ?
Si25 C214 HC 109.5 . . ?
Si25 C214 HD 109.5 . . ?
H21Y C214 H 109.5 . . ?
H21Y C214 HA 109.5 . . ?
H C214 HA 109.5 . . ?
HB C214 HC 109.5 . . ?
HB C214 HD 109.5 . . ?
HC C214 HD 109.5 . . ?
Si22 C215 H21A 109.5 . . ?
Si22 C215 H21B 109.5 . . ?
Si22 C215 H21C 109.5 . . ?
Si26 C215 H21D 109.5 . . ?
Si26 C215 H21E 109.5 . . ?
Si26 C215 H21F 109.5 . . ?
H21A C215 H21B 109.5 . . ?
H21A C215 H21C 109.5 . . ?
H21B C215 H21C 109.5 . . ?
H21D C215 H21E 109.5 . . ?
H21D C215 H21F 109.5 . . ?
H21E C215 H21F 109.5 . . ?
Si22 C216 H21G 109.5 . . ?
Si22 C216 H21H 109.5 . . ?
Si22 C216 H21I 109.5 . . ?
Si26 C216 H21J 109.5 . . ?
Si26 C216 H21K 109.5 . . ?
Si26 C216 H21L 109.5 . . ?
H21G C216 H21H 109.5 . . ?
H21G C216 H21I 109.5 . . ?
H21H C216 H21I 109.5 . . ?
H21J C216 H21K 109.5 . . ?
H21J C216 H21L 109.5 . . ?
H21K C216 H21L 109.5 . . ?
Si26 C217 H3AA 109.5 . . ?
Si26 C217 H9BA 109.5 . . ?
Si26 C217 H0CA 109.5 . . ?
H3AA C217 H9BA 109.5 . . ?
H3AA C217 H0CA 109.5 . . ?
H9BA C217 H0CA 109.5 . . ?
Si23 C218 H21 109.5 . . ?
Si23 C218 HJ 109.5 . . ?
Si23 C218 HK 109.5 . . ?
H21 C218 HJ 109.5 . . ?
H21 C218 HK 109.5 . . ?
HJ C218 HK 109.5 . . ?
Si23 C219 H21Z 109.5 . . ?
Si23 C219 HH 109.5 . . ?
Si23 C219 HI 109.5 . . ?
Si24 C219 HE 109.5 . . ?
Si24 C219 HF 109.5 . . ?
Si24 C219 HG 109.5 . . ?
HE C219 HF 109.5 . . ?
HE C219 HG 109.5 . . ?
HF C219 HG 109.5 . . ?
H21Z C219 HH 109.5 . . ?
H21Z C219 HI 109.5 . . ?
HH C219 HI 109.5 . . ?
Si23 C220 H22A 109.5 . . ?
Si23 C220 H22B 109.5 . . ?
Si23 C220 H22C 109.5 . . ?
Si24 C220 H22D 109.5 . . ?
Si24 C220 H22E 109.5 . . ?
Si24 C220 H22F 109.5 . . ?
H22A C220 H22B 109.5 . . ?
H22A C220 H22C 109.5 . . ?
H22B C220 H22C 109.5 . . ?
H22D C220 H22E 109.5 . . ?
H22D C220 H22F 109.5 . . ?
H22E C220 H22F 109.5 . . ?
Si31 C311 H31G 109.5 . . ?
Si31 C311 H31H 109.5 . . ?
Si31 C311 H31I 109.5 . . ?
Si34 C311 H31J 109.5 . . ?
Si34 C311 H31K 109.5 . . ?
Si34 C311 H31L 109.5 . . ?
H31G C311 H31H 109.5 . . ?
H31G C311 H31I 109.5 . . ?
H31H C311 H31I 109.5 . . ?
H31J C311 H31K 109.5 . . ?
H31J C311 H31L 109.5 . . ?
H31K C311 H31L 109.5 . . ?
Si31 C312 H31M 109.5 . . ?
Si31 C312 H31N 109.5 . . ?
Si31 C312 H31O 109.5 . . ?
Si34 C312 H31P 109.5 . . ?
Si34 C312 H31Q 109.5 . . ?
Si34 C312 H31R 109.5 . . ?
H31M C312 H31N 109.5 . . ?
H31M C312 H31O 109.5 . . ?
H31N C312 H31O 109.5 . . ?
H31P C312 H31Q 109.5 . . ?
H31P C312 H31R 109.5 . . ?
H31Q C312 H31R 109.5 . . ?
Si32 C313 H31 109.5 . . ?
Si32 C313 HV 109.5 . . ?
Si32 C313 HW 109.5 . . ?
Si34 C313 HX 109.5 . . ?
Si34 C313 HY 109.5 . . ?
Si34 C313 HZ 109.5 . . ?
H31 C313 HV 109.5 . . ?
H31 C313 HW 109.5 . . ?
HV C313 HW 109.5 . . ?
HX C313 HY 109.5 . . ?
HX C313 HZ 109.5 . . ?
HY C313 HZ 109.5 . . ?
Si32 C314 H31Z 109.5 . . ?
Si32 C314 HQ 109.5 . . ?
Si32 C314 HR 109.5 . . ?
Si35 C314 HS 109.5 . . ?
Si35 C314 HT 109.5 . . ?
Si35 C314 HU 109.5 . . ?
H31Z C314 HQ 109.5 . . ?
H31Z C314 HR 109.5 . . ?
HQ C314 HR 109.5 . . ?
HS C314 HT 109.5 . . ?
HS C314 HU 109.5 . . ?
HT C314 HU 109.5 . . ?
Si32 C315 H31A 109.5 . . ?
Si32 C315 H31B 109.5 . . ?
Si32 C315 H31C 109.5 . . ?
Si35 C315 H31D 109.5 . . ?
Si35 C315 H31E 109.5 . . ?
Si35 C315 H31F 109.5 . . ?
H31A C315 H31B 109.5 . . ?
H31A C315 H31C 109.5 . . ?
H31B C315 H31C 109.5 . . ?
H31D C315 H31E 109.5 . . ?
H31D C315 H31F 109.5 . . ?
H31E C315 H31F 109.5 . . ?
Si33 C316 H1AA 109.5 . . ?
Si33 C316 H9AA 109.5 . . ?
Si33 C316 H0BA 109.5 . . ?
Si35 C316 H1BA 109.5 . . ?
Si35 C316 H2BA 109.5 . . ?
Si35 C316 H3BA 109.5 . . ?
H1AA C316 H9AA 109.5 . . ?
H1AA C316 H0BA 109.5 . . ?
H9AA C316 H0BA 109.5 . . ?
H1BA C316 H2BA 109.5 . . ?
H1BA C316 H3BA 109.5 . . ?
H2BA C316 H3BA 109.5 . . ?
Si33 C317 H0AA 109.5 . . ?
Si33 C317 H4AA 109.5 . . ?
Si33 C317 H5AA 109.5 . . ?
Si36 C317 H6AA 109.5 . . ?
Si36 C317 H7AA 109.5 . . ?
Si36 C317 H8AA 109.5 . . ?
H0AA C317 H4AA 109.5 . . ?
H0AA C317 H5AA 109.5 . . ?
H4AA C317 H5AA 109.5 . . ?
H6AA C317 H7AA 109.5 . . ?
H6AA C317 H8AA 109.5 . . ?
H7AA C317 H8AA 109.5 . . ?
Si33 C318 H31S 109.5 . . ?
Si33 C318 H31T 109.5 . . ?
Si33 C318 H31U 109.5 . . ?
Si36 C318 H31V 109.5 . . ?
Si36 C318 H31W 109.5 . . ?
Si36 C318 H31X 109.5 . . ?
H31S C318 H31T 109.5 . . ?
H31S C318 H31U 109.5 . . ?
H31T C318 H31U 109.5 . . ?
H31V C318 H31W 109.5 . . ?
H31V C318 H31X 109.5 . . ?
H31W C318 H31X 109.5 . . ?
Si31 C319 H31Y 109.5 . . ?
Si31 C319 HL 109.5 . . ?
Si31 C319 HM 109.5 . . ?
Si36 C319 HN 109.5 . . ?
Si36 C319 HO 109.5 . . ?
Si36 C319 HP 109.5 . . ?
H31Y C319 HL 109.5 . . ?
H31Y C319 HM 109.5 . . ?
HL C319 HM 109.5 . . ?
HN C319 HO 109.5 . . ?
HN C319 HP 109.5 . . ?
HO C319 HP 109.5 . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.063 0.000 -0.025 756 204 ' '
2 0.055 0.500 0.142 756 204 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.93(2)
2 0.07(2)

####################################################################### 
# 
# 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_78
_database_code_depnum_ccdc_archive 'CCDC 2049719'
loop_
_audit_author_name
_audit_author_address
'Andreas Schnepf'
;University Tuebingen
Germany
;
_audit_update_record             
;
2020-12-11 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;
_audit_creation_date             2020-02-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H142 Ge6 Li2 O4 Si12 Te8'
_chemical_formula_sum            'C56 H142 Ge6 Li2 O4 Si12 Te8'
_chemical_formula_weight         2686.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 '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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.4374(12)
_cell_length_b                   21.327(3)
_cell_length_c                   25.337(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.818(4)
_cell_angle_gamma                90
_cell_volume                     5024.8(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2363
_cell_measurement_temperature    150
_cell_measurement_theta_max      19.891
_cell_measurement_theta_min      2.389
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.225
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1173 before and 0.0652 after correction. The Ratio of minimum to maximum transmission is 0.8177. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.035
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0994
_diffrn_reflns_av_unetI/netI     0.1075
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33747
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.890
_diffrn_ambient_temperature      150.01
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5967
_reflns_number_total             9865
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.804
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         9865
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0281P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.1099
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C402 \\sim C406: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02
C405 \\sim C408: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C406) \\sim Ueq, Uanis(C402) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C404) \\sim Ueq, Uanis(C407) \\sim Ueq, Uanis(C408) \\sim Ueq,
Uanis(C405) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(C402)=Sof(H40A)=Sof(H40B)=Sof(H40F)=Sof(H40G)=Sof(H40H)=Sof(C404)=
 Sof(H40I)=Sof(H40J)=Sof(C405)=Sof(H40K)=Sof(H40L)=Sof(H40M)=1-FVAR(1)
 Sof(H40C)=Sof(H40D)=Sof(H40E)=Sof(C406)=Sof(H40N)=Sof(H40O)=Sof(C407)=
 Sof(H40P)=Sof(H40Q)=Sof(C408)=Sof(H40R)=Sof(H40S)=Sof(H40T)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C32(H32)
4.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C402(H40A,H40B), C404(H40I,
 H40J), C406(H40N,H40O), C407(H40P,H40Q)
4.c Idealised Me refined as rotating group:
 C111(H11A,H11B,H11C), C112(H11D,H11E,H11F), C113(H11G,H11H,H11I), C121(H12A,
 H12B,H12C), C122(H12D,H12E,H12F), C123(H12G,H12H,H12I), C131(H13A,H13B,H13C),
 C132(H13D,H13E,H13F), C133(H13G,H13H,H13I), C211(H21A,H21B,H21C), C212(H21D,
 H21E,H21F), C213(H21G,H21H,H21I), C221(H22A,H22B,H22C), C222(H22D,H22E,H22F),
 C223(H22G,H22H,H22I), C231(H23A,H23B,H23C), C232(H23D,H23E,H23F), C233(H23G,
 H23H,H23I), C403(H40C,H40D,H40E), C403(H40F,H40G,H40H), C405(H40K,H40L,H40M),
 C408(H40R,H40S,H40T)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.46101(6) 0.29662(3) 0.29595(2) 0.03307(16) Uani 1 1 d . . . . .
Te2 Te 0.11950(6) 0.24102(3) 0.34287(2) 0.02769(15) Uani 1 1 d . . . . .
Te3 Te 0.22615(7) 0.42548(3) 0.36072(3) 0.03949(18) Uani 1 1 d . . . . .
Te4 Te 0.60945(6) 0.41589(3) 0.46795(2) 0.03363(16) Uani 1 1 d . . . . .
Ge1 Ge 0.19863(9) 0.33592(4) 0.29084(4) 0.0291(2) Uani 1 1 d . . . . .
Ge2 Ge 0.39082(9) 0.25561(4) 0.38489(3) 0.0231(2) Uani 1 1 d . . . . .
Ge3 Ge 0.38065(9) 0.35800(4) 0.43399(4) 0.0264(2) Uani 1 1 d . . . . .
Si11 Si 0.1398(3) 0.43968(15) 0.20049(12) 0.0530(9) Uani 1 1 d . . . . .
Si12 Si -0.1129(3) 0.35185(13) 0.22442(11) 0.0395(7) Uani 1 1 d . . . . .
Si13 Si 0.1364(3) 0.29704(15) 0.16782(11) 0.0472(8) Uani 1 1 d . . . . .
Si21 Si 0.4052(3) 0.10448(11) 0.37839(10) 0.0328(6) Uani 1 1 d . . . . .
Si22 Si 0.6893(2) 0.18291(11) 0.40700(10) 0.0314(6) Uani 1 1 d . . . . .
Si23 Si 0.4689(3) 0.17475(11) 0.48827(9) 0.0312(6) Uani 1 1 d . . . . .
O31 O 0.2773(5) 0.4174(3) 0.5179(2) 0.0336(15) Uani 1 1 d . . . . .
O401 O 0.5175(9) 0.4115(3) 0.6189(3) 0.064(2) Uani 1 1 d . . . . .
C1 C 0.0870(9) 0.3558(4) 0.2187(3) 0.037(2) Uani 1 1 d . . . . .
C2 C 0.4907(8) 0.1773(3) 0.4158(3) 0.0205(18) Uani 1 1 d . . . . .
C32 C 0.2644(8) 0.3559(4) 0.4939(3) 0.026(2) Uani 1 1 d . . . . .
H32 H 0.3094 0.3248 0.5213 0.032 Uiso 1 1 calc R . . . .
C33 C 0.1056(8) 0.3418(4) 0.4802(4) 0.039(2) Uani 1 1 d . . . . .
H33A H 0.0852 0.2978 0.4889 0.046 Uiso 1 1 calc R . . . .
H33B H 0.0689 0.3495 0.4418 0.046 Uiso 1 1 calc R . . . .
C34 C 0.0403(10) 0.3870(5) 0.5151(5) 0.067(4) Uani 1 1 d . . . . .
H34A H -0.0592 0.3982 0.4986 0.080 Uiso 1 1 calc R . . . .
H34B H 0.0393 0.3690 0.5511 0.080 Uiso 1 1 calc R . . . .
C35 C 0.1366(10) 0.4426(5) 0.5185(5) 0.065(3) Uani 1 1 d . . . . .
H35A H 0.1073 0.4709 0.4876 0.078 Uiso 1 1 calc R . . . .
H35B H 0.1345 0.4663 0.5520 0.078 Uiso 1 1 calc R . . . .
C111 C 0.0928(11) 0.4553(5) 0.1261(4) 0.069(4) Uani 1 1 d . . . . .
H11A H 0.1578 0.4315 0.1073 0.103 Uiso 1 1 calc GR . . . .
H11B H 0.1028 0.5001 0.1193 0.103 Uiso 1 1 calc GR . . . .
H11C H -0.0066 0.4422 0.1131 0.103 Uiso 1 1 calc GR . . . .
C112 C 0.3366(10) 0.4535(5) 0.2205(4) 0.060(3) Uani 1 1 d . . . . .
H11D H 0.3653 0.4446 0.2588 0.090 Uiso 1 1 calc GR . . . .
H11E H 0.3585 0.4973 0.2135 0.090 Uiso 1 1 calc GR . . . .
H11F H 0.3894 0.4259 0.1998 0.090 Uiso 1 1 calc GR . . . .
C113 C 0.0477(11) 0.5030(5) 0.2340(4) 0.061(3) Uani 1 1 d . . . . .
H11G H -0.0568 0.4977 0.2248 0.091 Uiso 1 1 calc GR . . . .
H11H H 0.0748 0.5442 0.2218 0.091 Uiso 1 1 calc GR . . . .
H11I H 0.0771 0.5000 0.2730 0.091 Uiso 1 1 calc GR . . . .
C121 C -0.2296(9) 0.3951(5) 0.1685(4) 0.058(3) Uani 1 1 d . . . . .
H12A H -0.2064 0.4399 0.1710 0.087 Uiso 1 1 calc GR . . . .
H12B H -0.3310 0.3891 0.1713 0.087 Uiso 1 1 calc GR . . . .
H12C H -0.2122 0.3789 0.1340 0.087 Uiso 1 1 calc GR . . . .
C122 C -0.1530(9) 0.3847(5) 0.2883(4) 0.049(3) Uani 1 1 d . . . . .
H12D H -0.1047 0.3595 0.3184 0.073 Uiso 1 1 calc GR . . . .
H12E H -0.2571 0.3839 0.2878 0.073 Uiso 1 1 calc GR . . . .
H12F H -0.1184 0.4281 0.2924 0.073 Uiso 1 1 calc GR . . . .
C123 C -0.1839(9) 0.2694(4) 0.2196(4) 0.042(3) Uani 1 1 d . . . . .
H12G H -0.1756 0.2519 0.1845 0.063 Uiso 1 1 calc GR . . . .
H12H H -0.2851 0.2696 0.2239 0.063 Uiso 1 1 calc GR . . . .
H12I H -0.1280 0.2438 0.2478 0.063 Uiso 1 1 calc GR . . . .
C131 C 0.0019(10) 0.2969(6) 0.1038(3) 0.065(4) Uani 1 1 d . . . . .
H13A H -0.0937 0.2870 0.1118 0.097 Uiso 1 1 calc GR . . . .
H13B H 0.0293 0.2653 0.0794 0.097 Uiso 1 1 calc GR . . . .
H13C H 0.0000 0.3383 0.0870 0.097 Uiso 1 1 calc GR . . . .
C132 C 0.3153(10) 0.3127(6) 0.1477(4) 0.070(4) Uani 1 1 d . . . . .
H13D H 0.3066 0.3480 0.1227 0.106 Uiso 1 1 calc GR . . . .
H13E H 0.3468 0.2753 0.1304 0.106 Uiso 1 1 calc GR . . . .
H13F H 0.3859 0.3228 0.1796 0.106 Uiso 1 1 calc GR . . . .
C133 C 0.1447(9) 0.2144(4) 0.1914(3) 0.047(3) Uani 1 1 d . . . . .
H13G H 0.2221 0.2100 0.2223 0.071 Uiso 1 1 calc GR . . . .
H13H H 0.1635 0.1868 0.1625 0.071 Uiso 1 1 calc GR . . . .
H13I H 0.0528 0.2029 0.2018 0.071 Uiso 1 1 calc GR . . . .
C211 C 0.2307(9) 0.0810(4) 0.3999(4) 0.045(3) Uani 1 1 d . . . . .
H21A H 0.2501 0.0661 0.4371 0.067 Uiso 1 1 calc GR . . . .
H21B H 0.1852 0.0474 0.3766 0.067 Uiso 1 1 calc GR . . . .
H21C H 0.1661 0.1173 0.3973 0.067 Uiso 1 1 calc GR . . . .
C212 C 0.5253(10) 0.0350(4) 0.3935(4) 0.048(3) Uani 1 1 d . . . . .
H21D H 0.6137 0.0418 0.3788 0.073 Uiso 1 1 calc GR . . . .
H21E H 0.4760 -0.0024 0.3772 0.073 Uiso 1 1 calc GR . . . .
H21F H 0.5492 0.0293 0.4323 0.073 Uiso 1 1 calc GR . . . .
C213 C 0.3673(9) 0.1112(4) 0.3031(3) 0.038(2) Uani 1 1 d . . . . .
H21G H 0.2887 0.1410 0.2923 0.057 Uiso 1 1 calc GR . . . .
H21H H 0.3397 0.0700 0.2874 0.057 Uiso 1 1 calc GR . . . .
H21I H 0.4538 0.1260 0.2903 0.057 Uiso 1 1 calc GR . . . .
C221 C 0.7625(8) 0.2640(4) 0.4175(4) 0.038(2) Uani 1 1 d . . . . .
H22A H 0.7069 0.2924 0.3914 0.057 Uiso 1 1 calc GR . . . .
H22B H 0.8634 0.2643 0.4128 0.057 Uiso 1 1 calc GR . . . .
H22C H 0.7556 0.2779 0.4538 0.057 Uiso 1 1 calc GR . . . .
C222 C 0.8096(9) 0.1315(4) 0.4557(4) 0.044(3) Uani 1 1 d . . . . .
H22D H 0.8180 0.1492 0.4918 0.066 Uiso 1 1 calc GR . . . .
H22E H 0.9051 0.1294 0.4455 0.066 Uiso 1 1 calc GR . . . .
H22F H 0.7685 0.0893 0.4552 0.066 Uiso 1 1 calc GR . . . .
C223 C 0.7206(9) 0.1586(4) 0.3384(3) 0.038(2) Uani 1 1 d . . . . .
H22G H 0.6953 0.1143 0.3326 0.057 Uiso 1 1 calc GR . . . .
H22H H 0.8221 0.1647 0.3359 0.057 Uiso 1 1 calc GR . . . .
H22I H 0.6606 0.1842 0.3112 0.057 Uiso 1 1 calc GR . . . .
C231 C 0.2759(9) 0.1902(4) 0.4958(3) 0.035(2) Uani 1 1 d . . . . .
H23A H 0.2281 0.2146 0.4650 0.053 Uiso 1 1 calc GR . . . .
H23B H 0.2741 0.2139 0.5288 0.053 Uiso 1 1 calc GR . . . .
H23C H 0.2257 0.1502 0.4974 0.053 Uiso 1 1 calc GR . . . .
C232 C 0.5837(9) 0.2342(4) 0.5303(3) 0.036(2) Uani 1 1 d . . . . .
H23D H 0.6851 0.2264 0.5286 0.054 Uiso 1 1 calc GR . . . .
H23E H 0.5686 0.2310 0.5675 0.054 Uiso 1 1 calc GR . . . .
H23F H 0.5572 0.2764 0.5167 0.054 Uiso 1 1 calc GR . . . .
C233 C 0.5154(10) 0.0972(4) 0.5216(3) 0.045(3) Uani 1 1 d . . . . .
H23G H 0.5012 0.0993 0.5590 0.068 Uiso 1 1 calc GR . . . .
H23H H 0.6162 0.0871 0.5204 0.068 Uiso 1 1 calc GR . . . .
H23I H 0.4533 0.0645 0.5028 0.068 Uiso 1 1 calc GR . . . .
C402 C 0.389(5) 0.406(2) 0.6433(18) 0.090(7) Uani 0.331(17) 1 d . U P A 2
H40A H 0.4045 0.3753 0.6729 0.108 Uiso 0.331(17) 1 calc R . P A 2
H40B H 0.3065 0.3919 0.6164 0.108 Uiso 0.331(17) 1 calc R . P A 2
C403 C 0.3582(15) 0.4682(7) 0.6639(5) 0.105(5) Uani 1 1 d . . . . .
H40C H 0.3660 0.5012 0.6376 0.158 Uiso 0.669(17) 1 calc GR . P A 1
H40D H 0.3493 0.4874 0.6984 0.158 Uiso 0.669(17) 1 calc GR . P A 1
H40E H 0.2731 0.4425 0.6514 0.158 Uiso 0.669(17) 1 calc GR . P A 1
H40F H 0.3412 0.4983 0.6343 0.158 Uiso 0.331(17) 1 calc GR . P A 2
H40G H 0.4405 0.4820 0.6904 0.158 Uiso 0.331(17) 1 calc GR . P A 2
H40H H 0.2726 0.4657 0.6810 0.158 Uiso 0.331(17) 1 calc GR . P A 2
C404 C 0.636(4) 0.399(2) 0.6555(16) 0.073(13) Uani 0.331(17) 1 d . U P A 2
H40I H 0.6207 0.3633 0.6784 0.088 Uiso 0.331(17) 1 calc R . P A 2
H40J H 0.6649 0.4365 0.6784 0.088 Uiso 0.331(17) 1 calc R . P A 2
C405 C 0.746(7) 0.385(3) 0.620(2) 0.083(11) Uani 0.331(17) 1 d . U P A 2
H40K H 0.7796 0.3412 0.6260 0.125 Uiso 0.331(17) 1 calc GR . P A 2
H40L H 0.8279 0.4132 0.6280 0.125 Uiso 0.331(17) 1 calc GR . P A 2
H40M H 0.7015 0.3895 0.5820 0.125 Uiso 0.331(17) 1 calc GR . P A 2
C406 C 0.491(2) 0.4277(10) 0.6708(8) 0.086(6) Uani 0.669(17) 1 d . U P A 1
H40N H 0.5737 0.4507 0.6909 0.103 Uiso 0.669(17) 1 calc R . P A 1
H40O H 0.4753 0.3893 0.6911 0.103 Uiso 0.669(17) 1 calc R . P A 1
C407 C 0.627(2) 0.3639(8) 0.6239(8) 0.065(6) Uani 0.669(17) 1 d . U P A 1
H40P H 0.6210 0.3425 0.5889 0.078 Uiso 0.669(17) 1 calc R . P A 1
H40Q H 0.6061 0.3323 0.6502 0.078 Uiso 0.669(17) 1 calc R . P A 1
C408 C 0.784(3) 0.3888(13) 0.6418(10) 0.085(8) Uani 0.669(17) 1 d . U P A 1
H40R H 0.7950 0.4291 0.6244 0.127 Uiso 0.669(17) 1 calc GR . P A 1
H40S H 0.8524 0.3585 0.6315 0.127 Uiso 0.669(17) 1 calc GR . P A 1
H40T H 0.8028 0.3944 0.6808 0.127 Uiso 0.669(17) 1 calc GR . P A 1
Li1 Li 0.4599(17) 0.4538(7) 0.5504(6) 0.042(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 Ge1 2.5964(11) . ?
Te1 Ge2 2.6058(10) . ?
Te2 Ge1 2.5939(11) . ?
Te2 Ge2 2.6186(10) . ?
Te3 Ge1 2.5872(12) . ?
Te3 Ge3 2.5923(11) . ?
Te4 Ge3 2.5086(10) . ?
Te4 Li1 2.874(15) 3_666 ?
Te4 Li1 2.831(17) . ?
Ge1 C1 1.993(8) . ?
Ge2 Ge3 2.5231(12) . ?
Ge2 C2 2.011(7) . ?
Ge3 C32 2.020(8) . ?
Si11 C1 1.935(10) . ?
Si11 C111 1.890(9) . ?
Si11 C112 1.863(9) . ?
Si11 C113 1.885(10) . ?
Si12 C1 1.919(9) . ?
Si12 C121 1.881(9) . ?
Si12 C122 1.861(9) . ?
Si12 C123 1.877(9) . ?
Si13 C1 1.911(10) . ?
Si13 C131 1.881(9) . ?
Si13 C132 1.874(10) . ?
Si13 C133 1.858(10) . ?
Si21 C2 1.923(7) . ?
Si21 C211 1.889(9) . ?
Si21 C212 1.865(9) . ?
Si21 C213 1.886(8) . ?
Si22 C2 1.929(8) . ?
Si22 C221 1.865(8) . ?
Si22 C222 1.880(8) . ?
Si22 C223 1.883(9) . ?
Si23 C2 1.882(8) . ?
Si23 C231 1.892(8) . ?
Si23 C232 1.877(8) . ?
Si23 C233 1.875(8) . ?
O31 C32 1.442(9) . ?
O31 C35 1.435(10) . ?
O31 Li1 1.941(16) . ?
O401 C402 1.46(4) . ?
O401 C404 1.35(4) . ?
O401 C406 1.42(2) . ?
O401 C407 1.436(18) . ?
O401 Li1 1.949(17) . ?
C32 H32 1.0000 . ?
C32 C33 1.510(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.511(12) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.487(13) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C211 H21A 0.9800 . ?
C211 H21B 0.9800 . ?
C211 H21C 0.9800 . ?
C212 H21D 0.9800 . ?
C212 H21E 0.9800 . ?
C212 H21F 0.9800 . ?
C213 H21G 0.9800 . ?
C213 H21H 0.9800 . ?
C213 H21I 0.9800 . ?
C221 H22A 0.9800 . ?
C221 H22B 0.9800 . ?
C221 H22C 0.9800 . ?
C222 H22D 0.9800 . ?
C222 H22E 0.9800 . ?
C222 H22F 0.9800 . ?
C223 H22G 0.9800 . ?
C223 H22H 0.9800 . ?
C223 H22I 0.9800 . ?
C231 H23A 0.9800 . ?
C231 H23B 0.9800 . ?
C231 H23C 0.9800 . ?
C232 H23D 0.9800 . ?
C232 H23E 0.9800 . ?
C232 H23F 0.9800 . ?
C233 H23G 0.9800 . ?
C233 H23H 0.9800 . ?
C233 H23I 0.9800 . ?
C402 H40A 0.9900 . ?
C402 H40B 0.9900 . ?
C402 C403 1.47(4) . ?
C402 Li1 2.75(5) . ?
C403 H40C 0.9800 . ?
C403 H40D 0.9800 . ?
C403 H40E 0.9800 . ?
C403 H40F 0.9800 . ?
C403 H40G 0.9800 . ?
C403 H40H 0.9800 . ?
C403 C406 1.50(2) . ?
C404 H40I 0.9900 . ?
C404 H40J 0.9900 . ?
C404 C405 1.53(7) . ?
C405 H40K 0.9800 . ?
C405 H40L 0.9800 . ?
C405 H40M 0.9800 . ?
C406 H40N 0.9900 . ?
C406 H40O 0.9900 . ?
C407 H40P 0.9900 . ?
C407 H40Q 0.9900 . ?
C407 C408 1.57(3) . ?
C408 H40R 0.9800 . ?
C408 H40S 0.9800 . ?
C408 H40T 0.9800 . ?
Li1 Te4 2.874(15) 3_666 ?
Li1 Li1 3.41(3) 3_666 ?

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
Ge1 Te1 Ge2 76.74(3) . . ?
Ge1 Te2 Ge2 76.56(3) . . ?
Ge1 Te3 Ge3 93.38(3) . . ?
Ge3 Te4 Li1 105.1(3) . 3_666 ?
Ge3 Te4 Li1 83.4(3) . . ?
Li1 Te4 Li1 73.4(5) . 3_666 ?
Te2 Ge1 Te1 94.45(3) . . ?
Te3 Ge1 Te1 102.74(4) . . ?
Te3 Ge1 Te2 103.42(4) . . ?
C1 Ge1 Te1 117.7(3) . . ?
C1 Ge1 Te2 118.6(3) . . ?
C1 Ge1 Te3 116.5(3) . . ?
Te1 Ge2 Te2 93.64(3) . . ?
Ge3 Ge2 Te1 99.93(4) . . ?
Ge3 Ge2 Te2 100.75(4) . . ?
C2 Ge2 Te1 116.4(2) . . ?
C2 Ge2 Te2 114.9(2) . . ?
C2 Ge2 Ge3 125.6(2) . . ?
Te4 Ge3 Te3 108.58(4) . . ?
Te4 Ge3 Ge2 119.48(4) . . ?
Ge2 Ge3 Te3 101.03(4) . . ?
C32 Ge3 Te3 103.9(2) . . ?
C32 Ge3 Te4 107.4(2) . . ?
C32 Ge3 Ge2 115.0(2) . . ?
C111 Si11 C1 112.0(4) . . ?
C112 Si11 C1 111.5(4) . . ?
C112 Si11 C111 107.3(4) . . ?
C112 Si11 C113 106.2(5) . . ?
C113 Si11 C1 113.4(4) . . ?
C113 Si11 C111 106.0(5) . . ?
C121 Si12 C1 112.2(4) . . ?
C122 Si12 C1 113.4(4) . . ?
C122 Si12 C121 106.9(5) . . ?
C122 Si12 C123 106.6(4) . . ?
C123 Si12 C1 112.3(4) . . ?
C123 Si12 C121 104.7(4) . . ?
C131 Si13 C1 112.1(4) . . ?
C132 Si13 C1 113.6(5) . . ?
C132 Si13 C131 105.9(4) . . ?
C133 Si13 C1 114.0(4) . . ?
C133 Si13 C131 105.1(5) . . ?
C133 Si13 C132 105.4(5) . . ?
C211 Si21 C2 112.6(4) . . ?
C212 Si21 C2 110.5(4) . . ?
C212 Si21 C211 105.0(4) . . ?
C212 Si21 C213 105.7(4) . . ?
C213 Si21 C2 115.4(4) . . ?
C213 Si21 C211 106.8(4) . . ?
C221 Si22 C2 112.6(4) . . ?
C221 Si22 C222 106.2(4) . . ?
C221 Si22 C223 105.9(4) . . ?
C222 Si22 C2 112.2(4) . . ?
C222 Si22 C223 105.8(4) . . ?
C223 Si22 C2 113.4(3) . . ?
C2 Si23 C231 111.1(4) . . ?
C232 Si23 C2 112.7(4) . . ?
C232 Si23 C231 107.3(4) . . ?
C233 Si23 C2 114.1(4) . . ?
C233 Si23 C231 105.3(4) . . ?
C233 Si23 C232 105.8(4) . . ?
C32 O31 Li1 123.2(6) . . ?
C35 O31 C32 109.5(6) . . ?
C35 O31 Li1 127.0(7) . . ?
C402 O401 Li1 106.7(19) . . ?
C404 O401 C402 110(2) . . ?
C404 O401 Li1 140.6(18) . . ?
C406 O401 C407 109.2(12) . . ?
C406 O401 Li1 130.1(11) . . ?
C407 O401 Li1 119.4(11) . . ?
Si11 C1 Ge1 107.3(4) . . ?
Si12 C1 Ge1 107.1(4) . . ?
Si12 C1 Si11 110.8(4) . . ?
Si13 C1 Ge1 109.2(4) . . ?
Si13 C1 Si11 110.1(4) . . ?
Si13 C1 Si12 112.2(4) . . ?
Si21 C2 Ge2 110.4(3) . . ?
Si21 C2 Si22 109.1(4) . . ?
Si22 C2 Ge2 107.6(4) . . ?
Si23 C2 Ge2 106.4(4) . . ?
Si23 C2 Si21 110.6(4) . . ?
Si23 C2 Si22 112.6(4) . . ?
Ge3 C32 H32 108.4 . . ?
O31 C32 Ge3 106.2(5) . . ?
O31 C32 H32 108.4 . . ?
O31 C32 C33 106.7(6) . . ?
C33 C32 Ge3 118.4(6) . . ?
C33 C32 H32 108.4 . . ?
C32 C33 H33A 111.2 . . ?
C32 C33 H33B 111.2 . . ?
C32 C33 C34 103.0(7) . . ?
H33A C33 H33B 109.1 . . ?
C34 C33 H33A 111.2 . . ?
C34 C33 H33B 111.2 . . ?
C33 C34 H34A 111.0 . . ?
C33 C34 H34B 111.0 . . ?
H34A C34 H34B 109.0 . . ?
C35 C34 C33 103.7(8) . . ?
C35 C34 H34A 111.0 . . ?
C35 C34 H34B 111.0 . . ?
O31 C35 C34 105.0(8) . . ?
O31 C35 H35A 110.7 . . ?
O31 C35 H35B 110.7 . . ?
C34 C35 H35A 110.7 . . ?
C34 C35 H35B 110.7 . . ?
H35A C35 H35B 108.8 . . ?
Si11 C111 H11A 109.5 . . ?
Si11 C111 H11B 109.5 . . ?
Si11 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
Si11 C112 H11D 109.5 . . ?
Si11 C112 H11E 109.5 . . ?
Si11 C112 H11F 109.5 . . ?
H11D C112 H11E 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
Si11 C113 H11G 109.5 . . ?
Si11 C113 H11H 109.5 . . ?
Si11 C113 H11I 109.5 . . ?
H11G C113 H11H 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
Si12 C121 H12A 109.5 . . ?
Si12 C121 H12B 109.5 . . ?
Si12 C121 H12C 109.5 . . ?
H12A C121 H12B 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
Si12 C122 H12D 109.5 . . ?
Si12 C122 H12E 109.5 . . ?
Si12 C122 H12F 109.5 . . ?
H12D C122 H12E 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
Si12 C123 H12G 109.5 . . ?
Si12 C123 H12H 109.5 . . ?
Si12 C123 H12I 109.5 . . ?
H12G C123 H12H 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
Si13 C131 H13A 109.5 . . ?
Si13 C131 H13B 109.5 . . ?
Si13 C131 H13C 109.5 . . ?
H13A C131 H13B 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
Si13 C132 H13D 109.5 . . ?
Si13 C132 H13E 109.5 . . ?
Si13 C132 H13F 109.5 . . ?
H13D C132 H13E 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
Si13 C133 H13G 109.5 . . ?
Si13 C133 H13H 109.5 . . ?
Si13 C133 H13I 109.5 . . ?
H13G C133 H13H 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
Si21 C211 H21A 109.5 . . ?
Si21 C211 H21B 109.5 . . ?
Si21 C211 H21C 109.5 . . ?
H21A C211 H21B 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
Si21 C212 H21D 109.5 . . ?
Si21 C212 H21E 109.5 . . ?
Si21 C212 H21F 109.5 . . ?
H21D C212 H21E 109.5 . . ?
H21D C212 H21F 109.5 . . ?
H21E C212 H21F 109.5 . . ?
Si21 C213 H21G 109.5 . . ?
Si21 C213 H21H 109.5 . . ?
Si21 C213 H21I 109.5 . . ?
H21G C213 H21H 109.5 . . ?
H21G C213 H21I 109.5 . . ?
H21H C213 H21I 109.5 . . ?
Si22 C221 H22A 109.5 . . ?
Si22 C221 H22B 109.5 . . ?
Si22 C221 H22C 109.5 . . ?
H22A C221 H22B 109.5 . . ?
H22A C221 H22C 109.5 . . ?
H22B C221 H22C 109.5 . . ?
Si22 C222 H22D 109.5 . . ?
Si22 C222 H22E 109.5 . . ?
Si22 C222 H22F 109.5 . . ?
H22D C222 H22E 109.5 . . ?
H22D C222 H22F 109.5 . . ?
H22E C222 H22F 109.5 . . ?
Si22 C223 H22G 109.5 . . ?
Si22 C223 H22H 109.5 . . ?
Si22 C223 H22I 109.5 . . ?
H22G C223 H22H 109.5 . . ?
H22G C223 H22I 109.5 . . ?
H22H C223 H22I 109.5 . . ?
Si23 C231 H23A 109.5 . . ?
Si23 C231 H23B 109.5 . . ?
Si23 C231 H23C 109.5 . . ?
H23A C231 H23B 109.5 . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.5 . . ?
Si23 C232 H23D 109.5 . . ?
Si23 C232 H23E 109.5 . . ?
Si23 C232 H23F 109.5 . . ?
H23D C232 H23E 109.5 . . ?
H23D C232 H23F 109.5 . . ?
H23E C232 H23F 109.5 . . ?
Si23 C233 H23G 109.5 . . ?
Si23 C233 H23H 109.5 . . ?
Si23 C233 H23I 109.5 . . ?
H23G C233 H23H 109.5 . . ?
H23G C233 H23I 109.5 . . ?
H23H C233 H23I 109.5 . . ?
O401 C402 H40A 110.1 . . ?
O401 C402 H40B 110.1 . . ?
O401 C402 C403 108(3) . . ?
O401 C402 Li1 42.8(13) . . ?
H40A C402 H40B 108.4 . . ?
C403 C402 H40A 110.1 . . ?
C403 C402 H40B 110.1 . . ?
C403 C402 Li1 94(2) . . ?
Li1 C402 H40A 150.1 . . ?
Li1 C402 H40B 78.5 . . ?
C402 C403 H40F 109.5 . . ?
C402 C403 H40G 109.5 . . ?
C402 C403 H40H 109.5 . . ?
H40C C403 H40D 109.5 . . ?
H40C C403 H40E 109.5 . . ?
H40D C403 H40E 109.5 . . ?
H40F C403 H40G 109.5 . . ?
H40F C403 H40H 109.5 . . ?
H40G C403 H40H 109.5 . . ?
C406 C403 H40C 109.5 . . ?
C406 C403 H40D 109.5 . . ?
C406 C403 H40E 109.5 . . ?
O401 C404 H40I 111.5 . . ?
O401 C404 H40J 111.5 . . ?
O401 C404 C405 101(3) . . ?
H40I C404 H40J 109.3 . . ?
C405 C404 H40I 111.5 . . ?
C405 C404 H40J 111.5 . . ?
C404 C405 H40K 109.5 . . ?
C404 C405 H40L 109.5 . . ?
C404 C405 H40M 109.5 . . ?
H40K C405 H40L 109.5 . . ?
H40K C405 H40M 109.5 . . ?
H40L C405 H40M 109.5 . . ?
O401 C406 C403 107.9(15) . . ?
O401 C406 H40N 110.1 . . ?
O401 C406 H40O 110.1 . . ?
C403 C406 H40N 110.1 . . ?
C403 C406 H40O 110.1 . . ?
H40N C406 H40O 108.4 . . ?
O401 C407 H40P 108.6 . . ?
O401 C407 H40Q 108.6 . . ?
O401 C407 C408 114.6(16) . . ?
H40P C407 H40Q 107.6 . . ?
C408 C407 H40P 108.6 . . ?
C408 C407 H40Q 108.6 . . ?
C407 C408 H40R 109.5 . . ?
C407 C408 H40S 109.5 . . ?
C407 C408 H40T 109.5 . . ?
H40R C408 H40S 109.5 . . ?
H40R C408 H40T 109.5 . . ?
H40S C408 H40T 109.5 . . ?
Te4 Li1 Te4 106.6(5) . 3_666 ?
Te4 Li1 Li1 53.9(4) . 3_666 ?
Te4 Li1 Li1 52.7(4) 3_666 3_666 ?
O31 Li1 Te4 99.0(6) . 3_666 ?
O31 Li1 Te4 95.2(6) . . ?
O31 Li1 O401 106.5(8) . . ?
O31 Li1 C402 83.5(12) . . ?
O31 Li1 Li1 102.0(7) . 3_666 ?
O401 Li1 Te4 115.2(7) . . ?
O401 Li1 Te4 127.8(7) . 3_666 ?
O401 Li1 C402 30.5(10) . . ?
O401 Li1 Li1 150.5(10) . 3_666 ?
C402 Li1 Te4 138.7(11) . . ?
C402 Li1 Te4 114.4(10) . 3_666 ?
C402 Li1 Li1 166.4(12) . 3_666 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_55
_database_code_depnum_ccdc_archive 'CCDC 2049720'
loop_
_audit_author_name
_audit_author_address
'Andreas Schnepf'
;University Tuebingen
Germany
;
_audit_update_record             
;
2020-12-11 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;
_audit_creation_date             2019-02-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H54 Si6 Te2'
_chemical_formula_sum            'C20 H54 Si6 Te2'
_chemical_formula_weight         718.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   16.1891(11)
_cell_length_b                   8.9321(5)
_cell_length_c                   23.1404(14)
_cell_angle_alpha                90
_cell_angle_beta                 98.483(2)
_cell_angle_gamma                90
_cell_volume                     3309.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.326
_cell_measurement_theta_min      2.611
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.987
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1457 before and 0.0568 after correction. The Ratio of minimum to maximum transmission is 0.9086. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.037
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            46797
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.474
_diffrn_reflns_theta_min         2.544
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3027
_reflns_number_total             3433
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         3433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0266
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0291P)²+6.6627P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0619
_refine_ls_wR_factor_ref         0.0644
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.41400(2) 0.52040(2) 0.49026(2) 0.02582(7) Uani 1 1 d . . . . .
Si1 Si 0.26293(4) 0.42445(9) 0.39450(3) 0.02330(16) Uani 1 1 d . . . . .
Si2 Si 0.39549(5) 0.65015(8) 0.35535(3) 0.02415(17) Uani 1 1 d . . . . .
Si3 Si 0.43903(5) 0.30149(8) 0.37378(3) 0.02302(16) Uani 1 1 d . . . . .
C1 C 0.37938(16) 0.4706(3) 0.39662(11) 0.0194(5) Uani 1 1 d . . . . .
C11 C 0.24599(18) 0.2272(3) 0.41759(13) 0.0318(6) Uani 1 1 d . . . . .
H11A H 0.2601 0.1579 0.3877 0.048 Uiso 1 1 calc GR . . . .
H11B H 0.1873 0.2137 0.4224 0.048 Uiso 1 1 calc GR . . . .
H11C H 0.2817 0.2068 0.4548 0.048 Uiso 1 1 calc GR . . . .
C12 C 0.20971(18) 0.5463(4) 0.44390(14) 0.0336(7) Uani 1 1 d . . . . .
H12A H 0.2335 0.5269 0.4847 0.050 Uiso 1 1 calc GR . . . .
H12B H 0.1498 0.5239 0.4382 0.050 Uiso 1 1 calc GR . . . .
H12C H 0.2181 0.6518 0.4346 0.050 Uiso 1 1 calc GR . . . .
C13 C 0.20372(19) 0.4515(4) 0.31903(13) 0.0340(7) Uani 1 1 d . . . . .
H13A H 0.2040 0.5578 0.3086 0.051 Uiso 1 1 calc GR . . . .
H13B H 0.1460 0.4176 0.3182 0.051 Uiso 1 1 calc GR . . . .
H13C H 0.2303 0.3932 0.2910 0.051 Uiso 1 1 calc GR . . . .
C21 C 0.3195(2) 0.8008(3) 0.36783(15) 0.0366(7) Uani 1 1 d . . . . .
H21A H 0.2624 0.7658 0.3547 0.055 Uiso 1 1 calc GR . . . .
H21B H 0.3304 0.8904 0.3457 0.055 Uiso 1 1 calc GR . . . .
H21C H 0.3259 0.8250 0.4096 0.055 Uiso 1 1 calc GR . . . .
C22 C 0.3836(2) 0.6144(4) 0.27440(13) 0.0363(7) Uani 1 1 d . . . . .
H22A H 0.4242 0.5386 0.2664 0.054 Uiso 1 1 calc GR . . . .
H22B H 0.3936 0.7075 0.2541 0.054 Uiso 1 1 calc GR . . . .
H22C H 0.3269 0.5786 0.2606 0.054 Uiso 1 1 calc GR . . . .
C23 C 0.50148(18) 0.7344(3) 0.37608(15) 0.0354(7) Uani 1 1 d . . . . .
H23A H 0.5109 0.7551 0.4181 0.053 Uiso 1 1 calc GR . . . .
H23B H 0.5050 0.8280 0.3545 0.053 Uiso 1 1 calc GR . . . .
H23C H 0.5440 0.6643 0.3665 0.053 Uiso 1 1 calc GR . . . .
C31 C 0.3828(2) 0.2150(3) 0.30485(13) 0.0362(7) Uani 1 1 d . . . . .
H31A H 0.3287 0.1761 0.3121 0.054 Uiso 1 1 calc GR . . . .
H31B H 0.4164 0.1329 0.2926 0.054 Uiso 1 1 calc GR . . . .
H31C H 0.3741 0.2909 0.2740 0.054 Uiso 1 1 calc GR . . . .
C32 C 0.54500(18) 0.3507(3) 0.35578(13) 0.0318(6) Uani 1 1 d . . . . .
H32A H 0.5391 0.4224 0.3234 0.048 Uiso 1 1 calc GR . . . .
H32B H 0.5726 0.2599 0.3445 0.048 Uiso 1 1 calc GR . . . .
H32C H 0.5787 0.3955 0.3901 0.048 Uiso 1 1 calc GR . . . .
C33 C 0.45612(19) 0.1517(3) 0.43072(13) 0.0321(7) Uani 1 1 d . . . . .
H33A H 0.4887 0.1923 0.4663 0.048 Uiso 1 1 calc GR . . . .
H33B H 0.4866 0.0682 0.4162 0.048 Uiso 1 1 calc GR . . . .
H33C H 0.4020 0.1161 0.4394 0.048 Uiso 1 1 calc GR . . . .


_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
Te1 Te1 2.7784(4) 5_666 ?
Te1 C1 2.202(2) . ?
Si1 C1 1.923(3) . ?
Si1 C11 1.873(3) . ?
Si1 C12 1.878(3) . ?
Si1 C13 1.880(3) . ?
Si2 C1 1.904(3) . ?
Si2 C21 1.874(3) . ?
Si2 C22 1.882(3) . ?
Si2 C23 1.870(3) . ?
Si3 C1 1.909(3) . ?
Si3 C31 1.882(3) . ?
Si3 C32 1.876(3) . ?
Si3 C33 1.869(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Te1 Te1 103.69(7) . 5_666 ?
C11 Si1 C1 112.25(12) . . ?
C11 Si1 C12 105.79(14) . . ?
C11 Si1 C13 108.06(14) . . ?
C12 Si1 C1 113.34(13) . . ?
C12 Si1 C13 105.92(14) . . ?
C13 Si1 C1 111.08(13) . . ?
C21 Si2 C1 112.70(13) . . ?
C21 Si2 C22 107.60(15) . . ?
C22 Si2 C1 110.80(13) . . ?
C23 Si2 C1 113.49(13) . . ?
C23 Si2 C21 105.65(14) . . ?
C23 Si2 C22 106.17(15) . . ?
C31 Si3 C1 111.01(13) . . ?
C32 Si3 C1 113.11(13) . . ?
C32 Si3 C31 104.58(14) . . ?
C33 Si3 C1 113.55(13) . . ?
C33 Si3 C31 107.84(14) . . ?
C33 Si3 C32 106.20(14) . . ?
Si1 C1 Te1 100.06(11) . . ?
Si2 C1 Te1 106.85(12) . . ?
Si2 C1 Si1 111.96(13) . . ?
Si2 C1 Si3 114.54(14) . . ?
Si3 C1 Te1 111.50(12) . . ?
Si3 C1 Si1 110.92(13) . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C22 H22A 109.5 . . ?
Si2 C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si3 C31 H31A 109.5 . . ?
Si3 C31 H31B 109.5 . . ?
Si3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si3 C32 H32A 109.5 . . ?
Si3 C32 H32B 109.5 . . ?
Si3 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si3 C33 H33A 109.5 . . ?
Si3 C33 H33B 109.5 . . ?
Si3 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
