# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_wa3101_AV
_database_code_depnum_ccdc_archive 'CCDC 2223399'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2023-01-10 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H24 Cl16 Si10 Sn4, Cl4 Si'
_chemical_formula_sum            'C8 H24 Cl20 Si11 Sn4'
_chemical_formula_weight         1613.02

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'
Cl Cl 0.1484 0.1585 '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'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           119
_space_group_name_H-M_alt        'I -4 m 2'
_space_group_name_Hall           'I -4 -2'

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

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

_cell_length_a                   15.4337(3)
_cell_length_b                   15.4337(3)
_cell_length_c                   10.8282(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2579.26(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3474
_cell_measurement_theta_min      4.2500
_cell_measurement_theta_max      25.6470

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.077
_exptl_crystal_F_000             1532
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.219
_shelx_estimated_absorpt_T_min   0.551
_shelx_estimated_absorpt_T_max   0.699
_exptl_absorpt_correction_T_min  0.58755
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_detector                 'image plate'
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_method       ω
_diffrn_reflns_number            6111
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.176
_diffrn_reflns_theta_max         25.677
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             1288
_reflns_number_gt                1251
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.772
_reflns_Friedel_fraction_max     0.951
_reflns_Friedel_fraction_full    0.952

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

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'IUCr PublCIF online service'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0115P)²+9.6398P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00081(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 491 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1288
_refine_ls_number_parameters     65
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0684
_refine_ls_wR_factor_gt          0.0677
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_restrained_S_all      1.187
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.63767(3) 0.86233(3) 0.250000 0.0190(2) Uani 0.171(2) 2 d S T P A 1
Cl1 Cl 0.6329(4) 0.7554(4) 0.3615(6) 0.0428(16) Uani 0.171(2) 1 d . . P A 1
Sn1 Sn 0.63767(3) 0.86233(3) 0.250000 0.0190(2) Uani 0.829(2) 2 d S T P A 2
C1 C 0.6329(4) 0.7554(4) 0.3615(6) 0.0428(16) Uani 0.829(2) 1 d . . P A 2
H1A H 0.683984 0.754419 0.415175 0.064 Uiso 0.829(2) 1 calc R U P A 2
H1B H 0.631944 0.702993 0.310445 0.064 Uiso 0.829(2) 1 calc R U P A 2
H1C H 0.580362 0.757610 0.412315 0.064 Uiso 0.829(2) 1 calc R U P A 2
Si2 Si 0.500000 1.000000 -0.01689(17) 0.0237(6) Uani 0.657(4) 4 d S T P A 1
Cl2 Cl 0.3904(3) 1.000000 -0.1127(4) 0.0336(10) Uani 0.657(4) 2 d S T P A 1
Sn2 Sn 0.500000 1.000000 -0.01689(17) 0.0237(6) Uani 0.343(4) 4 d S T P A 2
C2 C 0.3904(3) 1.000000 -0.1127(4) 0.0336(10) Uani 0.343(4) 2 d S T P A 2
H2A H 0.401059 0.976104 -0.195138 0.050 Uiso 0.171(2) 1 calc R U P A 2
H2B H 0.368838 1.059484 -0.120241 0.050 Uiso 0.171(2) 1 calc R U P A 2
H2C H 0.347202 0.964412 -0.069949 0.050 Uiso 0.171(2) 1 calc R U P A 2
Si3 Si 0.500000 0.87080(19) 0.1186(2) 0.0173(6) Uani 1 2 d S T P . .
Si4 Si 0.500000 0.75051(19) -0.0097(3) 0.0245(7) Uani 1 2 d S T P A .
Cl41 Cl 0.39361(16) 0.74671(16) -0.1222(2) 0.0431(6) Uani 1 1 d . . . . .
Cl45 Cl 0.500000 0.64095(19) 0.0958(3) 0.0378(7) Uani 1 2 d S T P . .
Si5 Si 0.500000 0.500000 0.500000 0.0375(17) Uani 1 8 d S T P . .
Cl51 Cl 0.500000 0.6063(3) 0.6076(4) 0.0606(10) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 Cl1 2.046(6) . ?
Si1 Cl1 2.046(6) 16_665 ?
Si1 Si3 2.5605(15) . ?
Si1 Si3 2.5605(15) 12_655 ?
Sn1 C1 2.046(6) . ?
Sn1 Si3 2.5605(15) . ?
Sn1 Si3 2.5605(15) 12_655 ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
Si2 Cl2 1.984(4) 2_675 ?
Si2 Cl2 1.984(4) . ?
Si2 Si3 2.476(3) 2_675 ?
Si2 Si3 2.476(3) . ?
Cl2 H2A 0.98(14) 5_575 ?
Cl2 H2B 0.98(5) 5_575 ?
Cl2 H2C 1.0(3) 5_575 ?
Sn2 C2 1.984(4) . ?
Sn2 Si3 2.476(3) 2_675 ?
Sn2 Si3 2.476(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C2 H2A 0.98(14) 5_575 ?
C2 H2B 0.98(5) 5_575 ?
C2 H2C 1.0(3) 5_575 ?
Si3 Si4 2.319(4) . ?
Si4 Cl45 2.040(4) . ?
Si4 Cl41 2.045(3) 6_655 ?
Si4 Cl41 2.045(3) . ?
Si5 Cl51 2.012(4) 4_656 ?
Si5 Cl51 2.012(4) 3_566 ?
Si5 Cl51 2.012(4) 2_665 ?
Si5 Cl51 2.012(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Si1 Cl1 114.0(4) . 16_665 ?
Cl1 Si1 Si3 109.8(2) . . ?
Cl1 Si1 Si3 109.85(18) 16_665 . ?
Cl1 Si1 Si3 109.85(18) . 12_655 ?
Cl1 Si1 Si3 109.8(2) 16_665 12_655 ?
Si3 Si1 Si3 102.94(13) . 12_655 ?
C1 Sn1 Si3 109.8(2) . . ?
Si3 Sn1 Si3 102.94(13) . 12_655 ?
Sn1 C1 H1A 109.5 . . ?
Sn1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Sn1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Cl2 Si2 Cl2 117.0(2) 2_675 . ?
Cl2 Si2 Si3 108.05(7) 2_675 2_675 ?
Cl2 Si2 Si3 108.05(7) . 2_675 ?
Cl2 Si2 Si3 108.05(7) 2_675 . ?
Cl2 Si2 Si3 108.05(7) . . ?
Si3 Si2 Si3 107.31(14) 2_675 . ?
Si2 Cl2 H2A 109(10) . 5_575 ?
Si2 Cl2 H2B 109(10) . 5_575 ?
Si2 Cl2 H2C 109(6) . 5_575 ?
C2 Sn2 Si3 108.05(7) . 2_675 ?
C2 Sn2 Si3 108.05(7) . . ?
Si3 Sn2 Si3 107.31(14) 2_675 . ?
Sn2 C2 H2A 109.5 . . ?
Sn2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Sn2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si4 Si3 Sn2 106.85(13) . . ?
Si4 Si3 Si2 106.85(13) . . ?
Si4 Si3 Si1 106.98(9) . 11_465 ?
Sn2 Si3 Si1 111.74(8) . 11_465 ?
Si2 Si3 Si1 111.74(8) . 11_465 ?
Si4 Si3 Sn1 106.98(9) . . ?
Sn2 Si3 Sn1 111.74(8) . . ?
Si4 Si3 Si1 106.98(9) . . ?
Si2 Si3 Si1 111.74(8) . . ?
Si1 Si3 Si1 112.17(10) 11_465 . ?
Cl45 Si4 Cl41 108.04(13) . 6_655 ?
Cl45 Si4 Cl41 108.04(13) . . ?
Cl41 Si4 Cl41 106.79(19) 6_655 . ?
Cl45 Si4 Si3 109.16(17) . . ?
Cl41 Si4 Si3 112.32(12) 6_655 . ?
Cl41 Si4 Si3 112.32(12) . . ?
Cl51 Si5 Cl51 109.2(3) 4_656 3_566 ?
Cl51 Si5 Cl51 109.61(13) 4_656 2_665 ?
Cl51 Si5 Cl51 109.61(13) 3_566 2_665 ?
Cl51 Si5 Cl51 109.61(13) 4_656 . ?
Cl51 Si5 Cl51 109.61(13) 3_566 . ?
Cl51 Si5 Cl51 109.2(3) 2_665 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Sn2 Si3 Si4 63.72(12) . . . . ?
Si3 Sn2 Si3 Si4 180.000(0) 2_675 . . . ?
C2 Sn2 Si3 Sn1 -179.59(12) . . . . ?
Si3 Sn2 Si3 Sn1 -63.30(8) 2_675 . . . ?
Cl2 Si2 Si3 Si4 -63.72(12) 2_675 . . . ?
Cl2 Si2 Si3 Si4 63.72(12) . . . . ?
Si3 Si2 Si3 Si4 180.000(0) 2_675 . . . ?
Cl2 Si2 Si3 Si1 179.59(12) 2_675 . . 11_465 ?
Cl2 Si2 Si3 Si1 -52.98(16) . . . 11_465 ?
Si3 Si2 Si3 Si1 63.30(8) 2_675 . . 11_465 ?
Cl2 Si2 Si3 Si1 52.98(16) 2_675 . . . ?
Cl2 Si2 Si3 Si1 -179.59(12) . . . . ?
Si3 Si2 Si3 Si1 -63.30(8) 2_675 . . . ?
C1 Sn1 Si3 Si4 -64.2(2) . . . . ?
Si3 Sn1 Si3 Si4 178.83(14) 12_655 . . . ?
C1 Sn1 Si3 Sn2 179.2(2) . . . . ?
Si3 Sn1 Si3 Sn2 62.21(9) 12_655 . . . ?
Cl1 Si1 Si3 Si4 -64.2(2) . . . . ?
Cl1 Si1 Si3 Si4 61.9(2) 16_665 . . . ?
Si3 Si1 Si3 Si4 178.83(14) 12_655 . . . ?
Cl1 Si1 Si3 Si2 179.2(2) . . . . ?
Cl1 Si1 Si3 Si2 -54.7(2) 16_665 . . . ?
Si3 Si1 Si3 Si2 62.21(9) 12_655 . . . ?
Cl1 Si1 Si3 Si1 52.8(2) . . . 11_465 ?
Cl1 Si1 Si3 Si1 178.9(2) 16_665 . . 11_465 ?
Si3 Si1 Si3 Si1 -64.17(9) 12_655 . . 11_465 ?
Sn2 Si3 Si4 Cl45 180.000(1) . . . . ?
Si2 Si3 Si4 Cl45 180.000(1) . . . . ?
Si1 Si3 Si4 Cl45 -60.19(8) 11_465 . . . ?
Sn1 Si3 Si4 Cl45 60.19(8) . . . . ?
Si1 Si3 Si4 Cl45 60.19(8) . . . . ?
Sn2 Si3 Si4 Cl41 60.20(13) . . . 6_655 ?
Si2 Si3 Si4 Cl41 60.20(13) . . . 6_655 ?
Si1 Si3 Si4 Cl41 -179.99(12) 11_465 . . 6_655 ?
Sn1 Si3 Si4 Cl41 -59.61(18) . . . 6_655 ?
Si1 Si3 Si4 Cl41 -59.61(18) . . . 6_655 ?
Sn2 Si3 Si4 Cl41 -60.20(13) . . . . ?
Si2 Si3 Si4 Cl41 -60.20(13) . . . . ?
Si1 Si3 Si4 Cl41 59.61(18) 11_465 . . . ?
Sn1 Si3 Si4 Cl41 179.99(12) . . . . ?
Si1 Si3 Si4 Cl41 179.99(12) . . . . ?

_refine_diff_density_max         0.434
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.089



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

data_wa3012_AV
_database_code_depnum_ccdc_archive 'CCDC 2223402'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2023-01-10 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_wa3012_AV           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note  
RESPONSE: These reflections are hidden by the beamstop.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C20 H60 Cl4 Ge4 Si10)0.142 (C22 H66 Cl2 Ge5 Si9)0.858'
_chemical_formula_sum            'C21.72 H65.15 Cl2.28 Ge4.86 Si9.14'
_chemical_formula_weight         1016.83

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'

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

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

_cell_length_a                   17.1568(11)
_cell_length_b                   18.8562(10)
_cell_length_c                   15.1154(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4890.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1952
_cell_measurement_theta_min      4.4060
_cell_measurement_theta_max      25.5350

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_F_000             2071
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.315
_shelx_estimated_absorpt_T_min   0.587
_shelx_estimated_absorpt_T_max   0.852
_exptl_absorpt_correction_T_min  0.74725
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_detector                 'image plate'
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_method       ω
_diffrn_reflns_number            9822
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.960
_diffrn_reflns_theta_max         25.700
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             2490
_reflns_number_gt                1674
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'IUCr PublCIF online service'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0342P)²+1.0401P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2490
_refine_ls_number_parameters     111
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.0995
_refine_ls_wR_factor_gt          0.0864
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.000000 0.45020(5) 0.250000 0.0325(3) Uani 0.889(5) 4 d S T P A 1
C11 C 0.000000 0.5120(3) 0.3553(4) 0.064(2) Uani 0.889(5) 2 d S T P A 1
H11A H -0.033541 0.553209 0.344461 0.097 Uiso 0.444(3) 1 calc R U P A 1
H11B H 0.053259 0.528143 0.367372 0.097 Uiso 0.444(3) 1 calc R U P A 1
H11C H -0.019718 0.485504 0.406345 0.097 Uiso 0.444(3) 1 calc R U P A 1
Si1G Si 0.000000 0.45020(5) 0.250000 0.0325(3) Uani 0.111(5) 4 d S T P A 2
Cl11 Cl 0.000000 0.5120(3) 0.3553(4) 0.064(2) Uani 0.111(5) 2 d S T P A 2
Ge2 Ge 0.11463(3) 0.30462(2) 0.12237(3) 0.03323(17) Uani 0.889(3) 1 d . . P A 1
C21 C 0.1188(3) 0.36343(19) 0.0134(2) 0.0612(13) Uani 0.889(3) 1 d . . P A 1
H21A H 0.167626 0.390345 0.012372 0.092 Uiso 0.889(3) 1 calc R U P A 1
H21B H 0.074585 0.396363 0.012872 0.092 Uiso 0.889(3) 1 calc R U P A 1
H21C H 0.116145 0.332597 -0.038667 0.092 Uiso 0.889(3) 1 calc R U P A 1
C22 C 0.2083(2) 0.24405(19) 0.1223(3) 0.0562(12) Uani 0.889(3) 1 d . . P A 1
H22A H 0.209637 0.215933 0.067810 0.084 Uiso 0.889(3) 1 calc R U P A 1
H22B H 0.206767 0.212204 0.173532 0.084 Uiso 0.889(3) 1 calc R U P A 1
H22C H 0.254946 0.273883 0.125589 0.084 Uiso 0.889(3) 1 calc R U P A 1
Si2G Si 0.11463(3) 0.30462(2) 0.12237(3) 0.03323(17) Uani 0.111(3) 1 d . . P A
2
Cl21 Cl 0.1188(3) 0.36343(19) 0.0134(2) 0.0612(13) Uani 0.111(3) 1 d . . P A 2
Cl22 Cl 0.2083(2) 0.24405(19) 0.1223(3) 0.0562(12) Uani 0.111(3) 1 d . . P A 2
Ge3 Ge 0.000000 0.16301(7) 0.250000 0.0331(5) Uani 0.414(5) 4 d S T P A 1
C31 C 0.09434(18) 0.09883(13) 0.250000 0.0606(9) Uani 0.414(5) 2 d S T P A 1
H31A H 0.141839 0.127706 0.250000 0.091 Uiso 0.414(5) 2 calc R U P A 1
H31B H 0.093470 0.068839 0.302937 0.091 Uiso 0.207(2) 1 calc R U P A 1
H31C H 0.093470 0.068839 0.197063 0.091 Uiso 0.207(2) 1 calc R U P A 1
Si3G Si 0.000000 0.16301(7) 0.250000 0.0331(5) Uani 0.586(5) 4 d S T P A 2
Cl31 Cl 0.09434(18) 0.09883(13) 0.250000 0.0606(9) Uani 0.586(5) 2 d S T P A 2
Si1 Si 0.11558(10) 0.37962(8) 0.250000 0.0313(4) Uani 1 2 d S T P . .
Si3 Si 0.22646(11) 0.45340(9) 0.250000 0.0416(5) Uani 1 2 d S T P A .
C311 C 0.3176(5) 0.3994(4) 0.250000 0.083(3) Uani 1 2 d S T P . .
H31D H 0.360379 0.427518 0.225168 0.124 Uiso 0.5 1 calc R U P A .
H31E H 0.309781 0.356779 0.214044 0.124 Uiso 0.5 1 calc R U P . .
H31F H 0.330450 0.385677 0.310788 0.124 Uiso 0.5 1 calc R U P . .
C312 C 0.2274(4) 0.5092(3) 0.3517(4) 0.096(2) Uani 1 1 d . . . . .
H31G H 0.275505 0.537274 0.353278 0.144 Uiso 1 1 calc R U . A .
H31H H 0.225017 0.478634 0.404013 0.144 Uiso 1 1 calc R U . . .
H31I H 0.182341 0.541095 0.351177 0.144 Uiso 1 1 calc R U . . .
Si2 Si 0.000000 0.23236(8) 0.11857(11) 0.0331(4) Uani 1 2 d S T P . .
Si4 Si 0.000000 0.15855(10) -0.00734(12) 0.0517(5) Uani 1 2 d S T P A .
C411 C 0.0875(5) 0.1016(4) -0.0081(5) 0.127(3) Uani 1 1 d . . . . .
H41A H 0.088049 0.072005 0.045185 0.191 Uiso 1 1 calc R U . A .
H41B H 0.134322 0.131317 -0.009369 0.191 Uiso 1 1 calc R U . . .
H41C H 0.086589 0.071104 -0.060670 0.191 Uiso 1 1 calc R U . . .
C412 C 0.000000 0.2116(5) -0.1104(5) 0.122(5) Uani 1 2 d S T P . .
H41D H 0.046046 0.242364 -0.111436 0.183 Uiso 0.5 1 calc R U P A .
H41E H 0.001164 0.179770 -0.161605 0.183 Uiso 1 2 calc R U P . .
H41F H -0.047209 0.240821 -0.112673 0.183 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 C11 1.973(5) . ?
Ge1 C11 1.973(5) 10_556 ?
Ge1 Si1 2.3882(18) . ?
Ge1 Si1 2.3883(18) 3 ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 H11A 0.98(6) 12 ?
C11 H11B 0.980(17) 12 ?
C11 H11C 0.98(4) 12 ?
Si1G Cl11 1.973(5) . ?
Si1G Si1 2.3882(18) . ?
Si1G Si1 2.3883(18) 3 ?
Ge2 C22 1.971(4) . ?
Ge2 C21 1.986(3) . ?
Ge2 Si1 2.3921(10) . ?
Ge2 Si2 2.3933(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Si2G Cl22 1.971(4) . ?
Si2G Cl21 1.986(3) . ?
Si2G Si1 2.3921(10) . ?
Si2G Si2 2.3933(10) . ?
Ge3 C31 2.021(3) . ?
Ge3 C31 2.021(3) 3 ?
Ge3 Si2 2.3784(17) . ?
Ge3 Si2 2.3784(17) 10_556 ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
Si3G Cl31 2.021(3) . ?
Si3G Si2 2.3784(17) . ?
Si3G Si2 2.3784(17) 10_556 ?
Si1 Si3 2.357(2) . ?
Si3 C312 1.863(5) 10_556 ?
Si3 C312 1.863(5) . ?
Si3 C311 1.865(8) . ?
C311 H31D 0.9800 . ?
C311 H31E 0.9800 . ?
C311 H31F 0.9800 . ?
C311 H31D 0.98(4) 10_556 ?
C311 H31E 0.98(6) 10_556 ?
C311 H31F 0.980(12) 10_556 ?
C312 H31G 0.9800 . ?
C312 H31H 0.9800 . ?
C312 H31I 0.9800 . ?
Si2 Si4 2.358(2) . ?
Si4 C411 1.846(7) 12 ?
Si4 C411 1.846(7) . ?
Si4 C412 1.851(9) . ?
C411 H41A 0.9800 . ?
C411 H41B 0.9800 . ?
C411 H41C 0.9800 . ?
C412 H41D 0.9800 . ?
C412 H41E 0.9800 . ?
C412 H41F 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
C11 Ge1 C11 107.5(4) . 10_556 ?
C11 Ge1 Si1 109.23(9) . . ?
C11 Ge1 Si1 109.23(9) 10_556 . ?
C11 Ge1 Si1 109.23(9) . 3 ?
C11 Ge1 Si1 109.23(9) 10_556 3 ?
Si1 Ge1 Si1 112.27(8) . 3 ?
Ge1 C11 H11A 109.5 . . ?
Ge1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Ge1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Ge1 C11 H11A 109.5(12) . 12 ?
H11A C11 H11A 71.9 . 12 ?
H11B C11 H11A 40.4 . 12 ?
H11C C11 H11A 137.6 . 12 ?
Ge1 C11 H11B 109.5(4) . 12 ?
H11A C11 H11B 40.4 . 12 ?
H11B C11 H11B 137.6 . 12 ?
H11C C11 H11B 71.9 . 12 ?
H11A C11 H11B 109.5 12 12 ?
Ge1 C11 H11C 109.5(9) . 12 ?
H11A C11 H11C 137.6 . 12 ?
H11B C11 H11C 71.9 . 12 ?
H11C C11 H11C 40.4 . 12 ?
H11A C11 H11C 109.5 12 12 ?
H11B C11 H11C 109.5 12 12 ?
Cl11 Si1G Si1 109.23(9) . . ?
Si1 Si1G Si1 112.27(8) . 3 ?
H11A Cl11 H11B 109.5 12 12 ?
H11A Cl11 H11C 109.5 12 12 ?
H11B Cl11 H11C 109.5 12 12 ?
C22 Ge2 C21 107.10(18) . . ?
C22 Ge2 Si1 109.72(12) . . ?
C21 Ge2 Si1 109.77(11) . . ?
C22 Ge2 Si2 109.86(12) . . ?
C21 Ge2 Si2 109.11(13) . . ?
Si1 Ge2 Si2 111.20(6) . . ?
Ge2 C21 H21A 109.5 . . ?
Ge2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Ge2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Ge2 C22 H22A 109.5 . . ?
Ge2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Ge2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Cl22 Si2G Cl21 107.10(18) . . ?
Cl22 Si2G Si1 109.72(12) . . ?
Cl21 Si2G Si1 109.77(11) . . ?
Cl22 Si2G Si2 109.86(12) . . ?
Cl21 Si2G Si2 109.11(13) . . ?
Si1 Si2G Si2 111.20(6) . . ?
C31 Ge3 C31 106.43(18) . 3 ?
C31 Ge3 Si2 109.22(4) . . ?
C31 Ge3 Si2 109.22(4) 3 . ?
C31 Ge3 Si2 109.22(4) . 10_556 ?
C31 Ge3 Si2 109.22(4) 3 10_556 ?
Si2 Ge3 Si2 113.29(9) . 10_556 ?
Ge3 C31 H31A 109.5 . . ?
Ge3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Ge3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Cl31 Si3G Si2 109.22(4) . . ?
Si2 Si3G Si2 113.29(9) . 10_556 ?
H31B Cl31 H31C 109.5 10_556 10_556 ?
Si3 Si1 Ge1 109.96(8) . . ?
Si3 Si1 Si1G 109.96(8) . . ?
Si3 Si1 Ge2 110.76(6) . . ?
Ge1 Si1 Ge2 108.89(5) . . ?
Si3 Si1 Si2G 110.76(6) . . ?
Si1G Si1 Si2G 108.89(5) . . ?
Si3 Si1 Ge2 110.76(6) . 10_556 ?
Ge1 Si1 Ge2 108.89(5) . 10_556 ?
Ge2 Si1 Ge2 107.51(6) . 10_556 ?
C312 Si3 C312 111.2(5) 10_556 . ?
C312 Si3 C311 107.5(3) 10_556 . ?
C312 Si3 C311 107.5(3) . . ?
C312 Si3 Si1 109.93(19) 10_556 . ?
C312 Si3 Si1 109.93(19) . . ?
C311 Si3 Si1 110.8(3) . . ?
Si3 C311 H31D 109.5 . . ?
Si3 C311 H31E 109.5 . . ?
H31D C311 H31E 109.5 . . ?
Si3 C311 H31F 109.5 . . ?
H31D C311 H31F 109.5 . . ?
H31E C311 H31F 109.5 . . ?
Si3 C311 H31D 109.5(9) . 10_556 ?
H31D C311 H31D 45.0 . 10_556 ?
H31E C311 H31D 139.3 . 10_556 ?
H31F C311 H31D 67.4 . 10_556 ?
Si3 C311 H31E 109.5(12) . 10_556 ?
H31D C311 H31E 139.3 . 10_556 ?
H31E C311 H31E 67.4 . 10_556 ?
H31F C311 H31E 45.0 . 10_556 ?
H31D C311 H31E 109.5 10_556 10_556 ?
Si3 C311 H31F 109.5(2) . 10_556 ?
H31D C311 H31F 67.4 . 10_556 ?
H31E C311 H31F 45.0 . 10_556 ?
H31F C311 H31F 139.3 . 10_556 ?
H31D C311 H31F 109.5 10_556 10_556 ?
H31E C311 H31F 109.5 10_556 10_556 ?
Si3 C312 H31G 109.5 . . ?
Si3 C312 H31H 109.5 . . ?
H31G C312 H31H 109.5 . . ?
Si3 C312 H31I 109.5 . . ?
H31G C312 H31I 109.5 . . ?
H31H C312 H31I 109.5 . . ?
Si4 Si2 Si3G 110.47(8) . . ?
Si4 Si2 Ge3 110.47(8) . . ?
Si4 Si2 Ge2 110.82(5) . 12 ?
Ge3 Si2 Ge2 107.04(5) . 12 ?
Si4 Si2 Si2G 110.82(5) . . ?
Si3G Si2 Si2G 107.04(5) . . ?
Si4 Si2 Ge2 110.82(5) . . ?
Ge3 Si2 Ge2 107.04(5) . . ?
Ge2 Si2 Ge2 110.52(6) 12 . ?
C411 Si4 C411 108.8(5) 12 . ?
C411 Si4 C412 108.0(3) 12 . ?
C411 Si4 C412 108.0(3) . . ?
C411 Si4 Si2 110.4(2) 12 . ?
C411 Si4 Si2 110.4(2) . . ?
C412 Si4 Si2 111.1(3) . . ?
Si4 C411 H41A 109.5 . . ?
Si4 C411 H41B 109.5 . . ?
H41A C411 H41B 109.5 . . ?
Si4 C411 H41C 109.5 . . ?
H41A C411 H41C 109.5 . . ?
H41B C411 H41C 109.5 . . ?
Si4 C412 H41D 109.5 . . ?
Si4 C412 H41E 109.5 . . ?
H41D C412 H41E 109.5 . . ?
Si4 C412 H41F 109.5 . . ?
H41D C412 H41F 109.5 . . ?
H41E C412 H41F 109.5 . . ?


_refine_diff_density_max         0.507
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.087



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

data_wa3189_AV
_database_code_depnum_ccdc_archive 'CCDC 2223403'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2023-01-10 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_wa3189_AV           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         16 Note  
RESPONSE: These reflections are hidden by the beamstop.
;
_vrf_PLAT242_wa3189_AV           
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Si4 Check 
RESPONSE: This atom belongs to Si-SiMe3 group that is a kind of analog of
a termnat tBu group. It suffers from the orientational disorder that
we failed to solve via splitting positions of C atoms.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H72 Ge6 Si8'
_chemical_formula_sum            'C24 H72 Ge6 Si8'
_chemical_formula_weight         1021.07

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'

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

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

_cell_length_a                   17.4656(5)
_cell_length_b                   18.7853(6)
_cell_length_c                   15.0222(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4928.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    10037
_cell_measurement_theta_min      4.3750
_cell_measurement_theta_max      25.6040

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_F_000             2080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.821
_shelx_estimated_absorpt_T_min   0.546
_shelx_estimated_absorpt_T_max   0.657
_exptl_absorpt_correction_T_min  0.40376
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 6.67
_diffrn_reflns_number            35724
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.340
_diffrn_reflns_theta_max         25.697
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             2511
_reflns_number_gt                2129
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'IUCr PublCIF online service'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0144P)²+13.2050P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2512
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0656
_refine_ls_wR_factor_gt          0.0632
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.000000 0.44854(3) 0.250000 0.03080(14) Uani 1 4 d S T P . .
C11 C 0.000000 0.5114(3) 0.3550(3) 0.0517(12) Uani 1 2 d S T P . .
H11A H -0.036320 0.550493 0.345580 0.078 Uiso 0.5 1 calc R U P . .
H11B H 0.051470 0.530969 0.363874 0.078 Uiso 0.5 1 calc R U P . .
H11C H -0.015150 0.484162 0.407732 0.078 Uiso 0.5 1 calc R U P . .
Ge2 Ge 0.11235(2) 0.30220(2) 0.12138(2) 0.03119(10) Uani 1 1 d . . . . .
C21 C 0.1182(2) 0.36020(18) 0.0124(2) 0.0519(8) Uani 1 1 d . . . . .
H21A H 0.167707 0.384617 0.010112 0.078 Uiso 1 1 calc R U . . .
H21B H 0.076857 0.395504 0.012626 0.078 Uiso 1 1 calc R U . . .
H21C H 0.112815 0.329328 -0.039843 0.078 Uiso 1 1 calc R U . . .
C22 C 0.20450(17) 0.24153(17) 0.1205(2) 0.0461(8) Uani 1 1 d . . . . .
H22A H 0.202383 0.209119 0.069482 0.069 Uiso 1 1 calc R U . . .
H22B H 0.206665 0.213802 0.175736 0.069 Uiso 1 1 calc R U . . .
H22C H 0.250235 0.271533 0.115979 0.069 Uiso 1 1 calc R U . . .
Ge3 Ge 0.000000 0.15732(3) 0.250000 0.03248(15) Uani 1 4 d S T P . .
C31 C 0.0896(2) 0.0929(2) 0.250000 0.0413(10) Uani 1 2 d S T P . .
H31A H 0.097643 0.074122 0.310157 0.062 Uiso 0.5 1 calc R U P A -1
H31B H 0.135178 0.119225 0.231016 0.062 Uiso 0.5 1 calc R U P A -1
H31C H 0.080336 0.053325 0.208827 0.062 Uiso 0.5 1 calc R U P A -1
Si1 Si 0.11340(6) 0.37721(5) 0.250000 0.0283(2) Uani 1 2 d S T P C .
Si3 Si 0.22246(6) 0.45114(6) 0.250000 0.0384(3) Uani 1 2 d S T P . .
Si2 Si 0.000000 0.22916(6) 0.11870(7) 0.0294(2) Uani 1 2 d S T P B .
Si4 Si 0.000000 0.15824(7) -0.01067(8) 0.0464(3) Uani 1 2 d S T P . .
C411 C 0.0711(5) 0.0847(5) -0.0024(7) 0.067(2) Uani 0.5 1 d . . P B -1
H41A H 0.077970 0.062797 -0.061062 0.100 Uiso 0.5 1 calc R U P B -1
H41B H 0.052487 0.048783 0.039755 0.100 Uiso 0.5 1 calc R U P B -1
H41C H 0.120107 0.103705 0.018512 0.100 Uiso 0.5 1 calc R U P B -1
C412 C 0.0247(7) 0.2132(5) -0.1121(4) 0.088(5) Uani 0.5 1 d . . P B -1
H41D H 0.079456 0.224522 -0.111458 0.132 Uiso 0.5 1 calc R U P B -1
H41E H -0.005054 0.257442 -0.111364 0.132 Uiso 0.5 1 calc R U P B -1
H41F H 0.012449 0.186152 -0.166022 0.132 Uiso 0.5 1 calc R U P B -1
C413 C 0.0976(6) 0.1182(5) -0.0280(7) 0.076(3) Uani 0.5 1 d . . P B -2
H41G H 0.135174 0.156285 -0.037006 0.114 Uiso 0.5 1 calc R U P B -2
H41H H 0.096684 0.087268 -0.080565 0.114 Uiso 0.5 1 calc R U P B -2
H41I H 0.111865 0.090149 0.024432 0.114 Uiso 0.5 1 calc R U P B -2
C311 C 0.2137(9) 0.5206(9) 0.3363(12) 0.079(5) Uani 0.5 1 d . . P C -1
H31D H 0.260949 0.548663 0.338448 0.118 Uiso 0.5 1 calc R U P C -1
H31E H 0.204846 0.498222 0.394265 0.118 Uiso 0.5 1 calc R U P C -1
H31F H 0.170508 0.551935 0.321854 0.118 Uiso 0.5 1 calc R U P C -1
C312 C 0.3107(3) 0.3979(4) 0.2677(14) 0.066(6) Uani 0.5 1 d . . P C -1
H31G H 0.355571 0.429006 0.263571 0.099 Uiso 0.5 1 calc R U P C -1
H31H H 0.314019 0.360690 0.222138 0.099 Uiso 0.5 1 calc R U P C -1
H31I H 0.309037 0.375829 0.326814 0.099 Uiso 0.5 1 calc R U P C -1
C313 C 0.2325(8) 0.4968(8) 0.3608(11) 0.054(3) Uani 0.5 1 d . . P C -2
H31J H 0.276955 0.528618 0.359376 0.081 Uiso 0.5 1 calc R U P C -2
H31K H 0.239698 0.460976 0.407518 0.081 Uiso 0.5 1 calc R U P C -2
H31L H 0.186212 0.524472 0.373207 0.081 Uiso 0.5 1 calc R U P C -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
Ge1 C11 1.971(4) . ?
Ge1 C11 1.971(4) 10_556 ?
Ge1 Si1 2.3912(11) 3 ?
Ge1 Si1 2.3912(11) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 H11A 0.98(4) 12 ?
C11 H11B 0.980(18) 12 ?
C11 H11C 0.98(2) 12 ?
Ge2 C21 1.969(3) . ?
Ge2 C22 1.972(3) . ?
Ge2 Si1 2.3915(7) . ?
Ge2 Si2 2.3948(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Ge3 C31 1.978(4) 3 ?
Ge3 C31 1.978(4) . ?
Ge3 Si2 2.3899(11) 10_556 ?
Ge3 Si2 2.3900(11) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
Si1 Si3 2.3573(15) . ?
Si3 C311 1.846(18) . ?
Si3 C312 1.856(7) . ?
Si3 C313 1.880(17) . ?
Si2 Si4 2.3561(15) . ?
Si4 C411 1.862(9) . ?
Si4 C413 1.882(10) . ?
Si4 C412 1.890(8) . ?
C411 H41A 0.9800 . ?
C411 H41B 0.9800 . ?
C411 H41C 0.9800 . ?
C412 H41D 0.9800 . ?
C412 H41E 0.9800 . ?
C412 H41F 0.9800 . ?
C413 H41G 0.9800 . ?
C413 H41H 0.9800 . ?
C413 H41I 0.9800 . ?
C311 H31D 0.9800 . ?
C311 H31E 0.9800 . ?
C311 H31F 0.9800 . ?
C312 H31G 0.9800 . ?
C312 H31H 0.9800 . ?
C312 H31I 0.9800 . ?
C313 H31J 0.9800 . ?
C313 H31K 0.9800 . ?
C313 H31L 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
C11 Ge1 C11 106.3(3) . 10_556 ?
C11 Ge1 Si1 109.63(8) . 3 ?
C11 Ge1 Si1 109.63(8) 10_556 3 ?
C11 Ge1 Si1 109.63(8) . . ?
C11 Ge1 Si1 109.63(8) 10_556 . ?
Si1 Ge1 Si1 111.84(5) 3 . ?
Ge1 C11 H11A 109.5 . . ?
Ge1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Ge1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Ge1 C11 H11A 109.5(8) . 12 ?
H11A C11 H11A 80.7 . 12 ?
H11B C11 H11A 31.3 . 12 ?
H11C C11 H11A 133.1 . 12 ?
Ge1 C11 H11B 109.5(4) . 12 ?
H11A C11 H11B 31.3 . 12 ?
H11B C11 H11B 133.1 . 12 ?
H11C C11 H11B 80.7 . 12 ?
H11A C11 H11B 109.5 12 12 ?
Ge1 C11 H11C 109.5(5) . 12 ?
H11A C11 H11C 133.1 . 12 ?
H11B C11 H11C 80.7 . 12 ?
H11C C11 H11C 31.3 . 12 ?
H11A C11 H11C 109.5 12 12 ?
H11B C11 H11C 109.5 12 12 ?
C21 Ge2 C22 105.80(15) . . ?
C21 Ge2 Si1 110.21(11) . . ?
C22 Ge2 Si1 109.84(10) . . ?
C21 Ge2 Si2 110.19(11) . . ?
C22 Ge2 Si2 109.72(10) . . ?
Si1 Ge2 Si2 110.94(3) . . ?
Ge2 C21 H21A 109.5 . . ?
Ge2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Ge2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Ge2 C22 H22A 109.5 . . ?
Ge2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Ge2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C31 Ge3 C31 104.5(3) 3 . ?
C31 Ge3 Si2 110.22(7) 3 10_556 ?
C31 Ge3 Si2 110.22(7) . 10_556 ?
C31 Ge3 Si2 110.22(7) 3 . ?
C31 Ge3 Si2 110.22(7) . . ?
Si2 Ge3 Si2 111.24(5) 10_556 . ?
Ge3 C31 H31A 109.5 . . ?
Ge3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Ge3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si3 Si1 Ge1 109.83(5) . . ?
Si3 Si1 Ge2 110.69(3) . . ?
Ge1 Si1 Ge2 108.89(3) . . ?
Si3 Si1 Ge2 110.69(3) . 10_556 ?
Ge1 Si1 Ge2 108.90(3) . 10_556 ?
Ge2 Si1 Ge2 107.79(4) . 10_556 ?
C311 Si3 C312 110.5(7) . . ?
C311 Si3 Si1 110.5(5) . . ?
C312 Si3 Si1 110.7(2) . . ?
C313 Si3 Si1 110.1(5) . . ?
Si4 Si2 Ge3 111.19(6) . . ?
Si4 Si2 Ge2 109.74(3) . . ?
Ge3 Si2 Ge2 108.04(3) . . ?
Si4 Si2 Ge2 109.74(3) . 12 ?
Ge3 Si2 Ge2 108.04(3) . 12 ?
Ge2 Si2 Ge2 110.05(4) . 12 ?
C411 Si4 C412 107.9(4) . . ?
C411 Si4 Si2 111.4(3) . . ?
C413 Si4 Si2 109.9(3) . . ?
C412 Si4 Si2 110.9(3) . . ?
Si4 C411 H41A 109.5 . . ?
Si4 C411 H41B 109.5 . . ?
H41A C411 H41B 109.5 . . ?
Si4 C411 H41C 109.5 . . ?
H41A C411 H41C 109.5 . . ?
H41B C411 H41C 109.5 . . ?
Si4 C412 H41D 109.5 . . ?
Si4 C412 H41E 109.5 . . ?
H41D C412 H41E 109.5 . . ?
Si4 C412 H41F 109.5 . . ?
H41D C412 H41F 109.5 . . ?
H41E C412 H41F 109.5 . . ?
Si4 C413 H41G 109.5 . . ?
Si4 C413 H41H 109.5 . . ?
H41G C413 H41H 109.5 . . ?
Si4 C413 H41I 109.5 . . ?
H41G C413 H41I 109.5 . . ?
H41H C413 H41I 109.5 . . ?
Si3 C311 H31D 109.5 . . ?
Si3 C311 H31E 109.5 . . ?
H31D C311 H31E 109.5 . . ?
Si3 C311 H31F 109.5 . . ?
H31D C311 H31F 109.5 . . ?
H31E C311 H31F 109.5 . . ?
Si3 C312 H31G 109.5 . . ?
Si3 C312 H31H 109.5 . . ?
H31G C312 H31H 109.5 . . ?
Si3 C312 H31I 109.5 . . ?
H31G C312 H31I 109.5 . . ?
H31H C312 H31I 109.5 . . ?
Si3 C313 H31J 109.5 . . ?
Si3 C313 H31K 109.5 . . ?
H31J C313 H31K 109.5 . . ?
Si3 C313 H31L 109.5 . . ?
H31J C313 H31L 109.5 . . ?
H31K C313 H31L 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 Ge1 Si1 Si3 -58.17(15) . . . . ?
C11 Ge1 Si1 Si3 58.18(15) 10_556 . . . ?
Si1 Ge1 Si1 Si3 180.0 3 . . . ?
C11 Ge1 Si1 Ge2 -179.53(15) . . . . ?
C11 Ge1 Si1 Ge2 -63.18(16) 10_556 . . . ?
Si1 Ge1 Si1 Ge2 58.65(3) 3 . . . ?
C11 Ge1 Si1 Ge2 63.18(16) . . . 10_556 ?
C11 Ge1 Si1 Ge2 179.53(15) 10_556 . . 10_556 ?
Si1 Ge1 Si1 Ge2 -58.65(3) 3 . . 10_556 ?
C21 Ge2 Si1 Si3 -56.11(12) . . . . ?
C22 Ge2 Si1 Si3 60.08(12) . . . . ?
Si2 Ge2 Si1 Si3 -178.43(4) . . . . ?
C21 Ge2 Si1 Ge1 64.72(12) . . . . ?
C22 Ge2 Si1 Ge1 -179.09(11) . . . . ?
Si2 Ge2 Si1 Ge1 -57.61(4) . . . . ?
C21 Ge2 Si1 Ge2 -177.29(11) . . . 10_556 ?
C22 Ge2 Si1 Ge2 -61.10(11) . . . 10_556 ?
Si2 Ge2 Si1 Ge2 60.39(5) . . . 10_556 ?
Ge1 Si1 Si3 C311 48.5(5) . . . . ?
Ge2 Si1 Si3 C311 168.8(5) . . . . ?
Ge2 Si1 Si3 C311 -71.8(5) 10_556 . . . ?
Ge1 Si1 Si3 C312 171.2(7) . . . . ?
Ge2 Si1 Si3 C312 -68.5(7) . . . . ?
Ge2 Si1 Si3 C312 50.9(7) 10_556 . . . ?
Ge1 Si1 Si3 C313 70.5(4) . . . . ?
Ge2 Si1 Si3 C313 -169.2(4) . . . . ?
Ge2 Si1 Si3 C313 -49.8(4) 10_556 . . . ?
C31 Ge3 Si2 Si4 -57.44(13) 3 . . . ?
C31 Ge3 Si2 Si4 57.44(13) . . . . ?
Si2 Ge3 Si2 Si4 180.0 10_556 . . . ?
C31 Ge3 Si2 Ge2 -177.92(13) 3 . . . ?
C31 Ge3 Si2 Ge2 -63.05(13) . . . . ?
Si2 Ge3 Si2 Ge2 59.52(3) 10_556 . . . ?
C31 Ge3 Si2 Ge2 63.04(13) 3 . . 12 ?
C31 Ge3 Si2 Ge2 177.92(13) . . . 12 ?
Si2 Ge3 Si2 Ge2 -59.52(3) 10_556 . . 12 ?
C21 Ge2 Si2 Si4 56.34(12) . . . . ?
C22 Ge2 Si2 Si4 -59.77(12) . . . . ?
Si1 Ge2 Si2 Si4 178.67(5) . . . . ?
C21 Ge2 Si2 Ge3 177.72(11) . . . . ?
C22 Ge2 Si2 Ge3 61.61(11) . . . . ?
Si1 Ge2 Si2 Ge3 -59.94(4) . . . . ?
C21 Ge2 Si2 Ge2 -64.53(12) . . . 12 ?
C22 Ge2 Si2 Ge2 179.36(11) . . . 12 ?
Si1 Ge2 Si2 Ge2 57.80(5) . . . 12 ?
Ge3 Si2 Si4 C411 -45.7(4) . . . . ?
Ge2 Si2 Si4 C411 73.8(4) . . . . ?
Ge2 Si2 Si4 C411 -165.2(4) 12 . . . ?
Ge3 Si2 Si4 C413 -74.5(4) . . . . ?
Ge2 Si2 Si4 C413 45.0(4) . . . . ?
Ge2 Si2 Si4 C413 166.0(4) 12 . . . ?
Ge3 Si2 Si4 C412 -165.9(4) . . . . ?
Ge2 Si2 Si4 C412 -46.4(4) . . . . ?
Ge2 Si2 Si4 C412 74.7(4) 12 . . . ?

_refine_diff_density_max         0.337
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.065



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

data_wa2994_AV
_database_code_depnum_ccdc_archive 'CCDC 2223401'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2023-01-10 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_wa2994              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         20 Note  
RESPONSE: These reflections are hidden by the beamstop.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H60 Cl4 Ge4 Si10, 0.4(C H2 Cl2)'
_chemical_formula_sum            'C20.40 H60.80 Cl4.80 Ge4 Si10'
_chemical_formula_weight         1047.71

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

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

_cell_length_a                   25.2179(4)
_cell_length_b                   15.3306(2)
_cell_length_c                   12.6825(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4903.14(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    14988
_cell_measurement_theta_min      4.1850
_cell_measurement_theta_max      26.2180

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_F_000             2131
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.949
_shelx_estimated_absorpt_T_min   0.604
_shelx_estimated_absorpt_T_max   0.917
_exptl_absorpt_correction_T_min  0.60654
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_detector                 'image plate'
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_method       ω
_diffrn_reflns_number            83027
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.834
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4829
_reflns_number_gt                4159
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'IUCr PublCIF online service'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0341P)²+7.9391P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4829
_refine_ls_number_parameters     225
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0856
_refine_ls_wR_factor_gt          0.0817
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.59289(2) 0.62342(2) 0.53955(3) 0.03099(12) Uani 0.9127(17) 1 d . . P A
1
C11 C 0.62011(13) 0.51659(17) 0.4712(2) 0.0515(8) Uani 0.9127(17) 1 d . . P A 1
H11A H 0.608440 0.465340 0.511127 0.077 Uiso 0.9127(17) 1 calc R U P A 1
H11B H 0.658946 0.518369 0.469556 0.077 Uiso 0.9127(17) 1 calc R U P A 1
H11C H 0.606439 0.513074 0.398979 0.077 Uiso 0.9127(17) 1 calc R U P A 1
C12 C 0.51508(10) 0.62609(18) 0.5206(2) 0.0470(7) Uani 0.9127(17) 1 d . . P A 1
H12A H 0.506737 0.634652 0.445837 0.071 Uiso 0.9127(17) 1 calc R U P A 1
H12B H 0.500089 0.674176 0.561876 0.071 Uiso 0.9127(17) 1 calc R U P A 1
H12C H 0.499836 0.570763 0.544680 0.071 Uiso 0.9127(17) 1 calc R U P A 1
Si1G Si 0.59289(2) 0.62342(2) 0.53955(3) 0.03099(12) Uani 0.0873(17) 1 d . . P
A 2
Cl11 Cl 0.62011(13) 0.51659(17) 0.4712(2) 0.0515(8) Uani 0.0873(17) 1 d . . P A
2
Cl12 Cl 0.51508(10) 0.62609(18) 0.5206(2) 0.0470(7) Uani 0.0873(17) 1 d . . P A
2
Ge2 Ge 0.70834(2) 0.62104(2) 0.74590(3) 0.03422(12) Uani 0.9408(18) 1 d . . P A
1
C21 C 0.72583(14) 0.6154(2) 0.8977(3) 0.0592(10) Uani 0.9408(18) 1 d . . P A 1
H21A H 0.713276 0.559937 0.926838 0.089 Uiso 0.9408(18) 1 calc R U P A 1
H21B H 0.708560 0.663838 0.934614 0.089 Uiso 0.9408(18) 1 calc R U P A 1
H21C H 0.764334 0.619673 0.906804 0.089 Uiso 0.9408(18) 1 calc R U P A 1
C22 C 0.73813(13) 0.51682(19) 0.6780(3) 0.0564(9) Uani 0.9408(18) 1 d . . P A 1
H22A H 0.776462 0.514723 0.690452 0.085 Uiso 0.9408(18) 1 calc R U P A 1
H22B H 0.731293 0.519231 0.601985 0.085 Uiso 0.9408(18) 1 calc R U P A 1
H22C H 0.721499 0.464527 0.707675 0.085 Uiso 0.9408(18) 1 calc R U P A 1
Si2G Si 0.70834(2) 0.62104(2) 0.74590(3) 0.03422(12) Uani 0.0592(18) 1 d . . P
A 2
Cl21 Cl 0.72583(14) 0.6154(2) 0.8977(3) 0.0592(10) Uani 0.0592(18) 1 d . . P A
2
Cl22 Cl 0.73813(13) 0.51682(19) 0.6780(3) 0.0564(9) Uani 0.0592(18) 1 d . . P A
2
Ge3 Ge 0.72182(4) 0.750000 0.49243(8) 0.0329(3) Uani 0.180(3) 2 d S T P A 1
C31 C 0.75407(4) 0.64250(7) 0.41951(8) 0.0494(3) Uani 0.180(3) 1 d . . P A 1
H31A H 0.746358 0.644777 0.343822 0.074 Uiso 0.180(3) 1 calc R U P A 1
H31B H 0.738670 0.589390 0.449681 0.074 Uiso 0.180(3) 1 calc R U P A 1
H31C H 0.792554 0.642143 0.430278 0.074 Uiso 0.180(3) 1 calc R U P A 1
Si3G Si 0.72182(4) 0.750000 0.49243(8) 0.0329(3) Uani 0.820(3) 2 d S T P A 2
Cl31 Cl 0.75407(4) 0.64250(7) 0.41951(8) 0.0494(3) Uani 0.820(3) 1 d . . P A 2
Ge4 Ge 0.58223(4) 0.750000 0.79540(8) 0.0352(4) Uani 0.112(3) 2 d S T P A 1
C41 C 0.50078(5) 0.750000 0.78617(15) 0.0602(4) Uani 0.112(3) 2 d S T P A 1
H41A H 0.489937 0.750000 0.711969 0.090 Uiso 0.112(3) 2 calc R U P A 1
H41B H 0.486810 0.697806 0.821071 0.090 Uiso 0.0562(14) 1 calc R U P A 1
H41C H 0.486810 0.802194 0.821071 0.090 Uiso 0.0562(14) 1 calc R U P A 1
C42 C 0.59949(8) 0.750000 0.95447(11) 0.0667(5) Uani 0.112(3) 2 d S T P A 1
H42A H 0.638037 0.750000 0.964284 0.100 Uiso 0.112(3) 2 calc R U P A 1
H42B H 0.584315 0.802194 0.987334 0.100 Uiso 0.0562(14) 1 calc R U P A 1
H42C H 0.584315 0.697806 0.987334 0.100 Uiso 0.0562(14) 1 calc R U P A 1
Si4G Si 0.58223(4) 0.750000 0.79540(8) 0.0352(4) Uani 0.888(3) 2 d S T P A 2
Cl41 Cl 0.50078(5) 0.750000 0.78617(15) 0.0602(4) Uani 0.888(3) 2 d S T P A 2
Cl42 Cl 0.59949(8) 0.750000 0.95447(11) 0.0667(5) Uani 0.888(3) 2 d S T P A 2
Si1 Si 0.61404(3) 0.61923(5) 0.72346(7) 0.03079(19) Uani 1 1 d . . . . .
Si4 Si 0.57360(4) 0.49993(7) 0.80984(8) 0.0481(3) Uani 1 1 d . . . . .
C411 C 0.5857(3) 0.5060(4) 0.9551(4) 0.109(2) Uani 1 1 d . . . . .
H41J H 0.623970 0.508304 0.968522 0.164 Uiso 1 1 calc R U . . .
H41K H 0.570657 0.454380 0.989411 0.164 Uiso 1 1 calc R U . . .
H41L H 0.568886 0.558617 0.983597 0.164 Uiso 1 1 calc R U . . .
C412 C 0.6010(2) 0.3960(3) 0.7576(5) 0.0808(15) Uani 1 1 d . . . . .
H41D H 0.594163 0.392401 0.681680 0.121 Uiso 1 1 calc R U . . .
H41E H 0.583904 0.346724 0.793294 0.121 Uiso 1 1 calc R U . . .
H41F H 0.639282 0.394052 0.770393 0.121 Uiso 1 1 calc R U . . .
C413 C 0.50052(16) 0.5010(3) 0.7846(4) 0.0719(12) Uani 1 1 d . . . . .
H41G H 0.485633 0.556827 0.807867 0.108 Uiso 1 1 calc R U . . .
H41H H 0.483688 0.453303 0.823603 0.108 Uiso 1 1 calc R U . . .
H41I H 0.493942 0.493484 0.708940 0.108 Uiso 1 1 calc R U . . .
Si2 Si 0.74637(4) 0.750000 0.67046(10) 0.0314(3) Uani 1 2 d S T P . .
Si5 Si 0.84035(5) 0.750000 0.68237(13) 0.0491(4) Uani 1 2 d DS T P A .
C511 C 0.8705(4) 0.7716(8) 0.5477(6) 0.093(4) Uiso 0.5 1 d D . P A -3
H51A H 0.909236 0.769140 0.552756 0.140 Uiso 0.5 1 calc R U P A -3
H51B H 0.859681 0.829553 0.523085 0.140 Uiso 0.5 1 calc R U P A -3
H51C H 0.858101 0.727331 0.497709 0.140 Uiso 0.5 1 calc R U P A -3
C51A C 0.8638(4) 0.6372(5) 0.7129(9) 0.073(3) Uiso 0.5 1 d D . P A -3
H51D H 0.901835 0.638441 0.728368 0.110 Uiso 0.5 1 calc R U P A -3
H51E H 0.857227 0.599248 0.652142 0.110 Uiso 0.5 1 calc R U P A -3
H51F H 0.844515 0.614768 0.774337 0.110 Uiso 0.5 1 calc R U P A -3
C51B C 0.8641(4) 0.6594(6) 0.7660(8) 0.082(3) Uiso 0.5 1 d D . P A -4
H51G H 0.846280 0.605302 0.745300 0.124 Uiso 0.5 1 calc R U P A -4
H51H H 0.856173 0.672263 0.840084 0.124 Uiso 0.5 1 calc R U P A -4
H51I H 0.902501 0.652718 0.757148 0.124 Uiso 0.5 1 calc R U P A -4
Si3 Si 0.62986(5) 0.750000 0.45681(9) 0.0284(2) Uani 1 2 d S T P . .
Si6 Si 0.61488(5) 0.750000 0.27278(10) 0.0361(3) Uani 1 2 d S T P A .
C611 C 0.64403(18) 0.6500(3) 0.2131(3) 0.0608(11) Uani 1 1 d . . . . .
H61A H 0.682317 0.648974 0.226217 0.091 Uiso 1 1 calc R U . A .
H61B H 0.637496 0.650124 0.136898 0.091 Uiso 1 1 calc R U . . .
H61C H 0.627618 0.598294 0.244654 0.091 Uiso 1 1 calc R U . . .
C612 C 0.5421(2) 0.750000 0.2482(4) 0.0542(13) Uani 1 2 d S T P . .
H61D H 0.535411 0.760545 0.173183 0.081 Uiso 0.5 1 calc R U P A -1
H61E H 0.525421 0.796116 0.290140 0.081 Uiso 0.5 1 calc R U P A -1
H61F H 0.527280 0.693338 0.268373 0.081 Uiso 0.5 1 calc R U P A -1
C1S C 0.8252(8) 0.722(2) 0.039(2) 0.063(11) Uiso 0.1 1 d D . P B -5
H1SA H 0.819875 0.658729 0.024741 0.075 Uiso 0.1 1 calc R U P B -5
H1SB H 0.808044 0.754023 -0.019638 0.075 Uiso 0.1 1 calc R U P B -5
Cl1S Cl 0.8916(4) 0.7422(17) 0.0333(7) 0.054(3) Uiso 0.1 1 d D . P B -5
Cl2S Cl 0.7929(4) 0.747(5) 0.1524(8) 0.077(3) Uiso 0.1 1 d D . P B -5
C2S C 0.8275(13) 0.716(2) 0.113(3) 0.093(17) Uiso 0.1 1 d D . P C -6
H2SA H 0.813756 0.656568 0.098127 0.112 Uiso 0.1 1 calc R U P C -6
H2SB H 0.843975 0.714834 0.183556 0.112 Uiso 0.1 1 calc R U P C -6
Cl3S Cl 0.7760(5) 0.7864(9) 0.1144(11) 0.079(3) Uiso 0.1 1 d D . P C -6
Cl4S Cl 0.8755(6) 0.740(3) 0.0217(12) 0.099(6) Uiso 0.1 1 d D . P C -6


_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
Ge1 C11 1.976(3) . ?
Ge1 C12 1.977(3) . ?
Ge1 Si1 2.3935(9) . ?
Ge1 Si3 2.3951(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
Si1G Cl11 1.976(3) . ?
Si1G Cl12 1.977(3) . ?
Si1G Si1 2.3935(9) . ?
Si1G Si3 2.3951(7) . ?
Ge2 C22 1.964(3) . ?
Ge2 C21 1.977(3) . ?
Ge2 Si1 2.3952(9) . ?
Ge2 Si2 2.3967(8) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Si2G Cl22 1.964(3) . ?
Si2G Cl21 1.977(3) . ?
Si2G Si1 2.3952(9) . ?
Si2G Si2 2.3967(8) . ?
Ge3 C31 2.0573(11) . ?
Ge3 C31 2.0574(11) 7_575 ?
Ge3 Si2 2.3412(16) . ?
Ge3 Si3 2.3626(15) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
Si3G Cl31 2.0573(11) . ?
Si3G Si2 2.3412(16) . ?
Si3G Si3 2.3626(15) . ?
Ge4 C41 2.0571(18) . ?
Ge4 C42 2.0639(18) . ?
Ge4 Si1 2.3441(10) . ?
Ge4 Si1 2.3441(10) 7_575 ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
Si4G Cl41 2.0571(18) . ?
Si4G Cl42 2.0639(18) . ?
Si4G Si1 2.3441(10) . ?
Si4G Si1 2.3441(10) 7_575 ?
Si1 Si4 2.3632(12) . ?
Si4 C412 1.858(5) . ?
Si4 C411 1.870(5) . ?
Si4 C413 1.871(4) . ?
C411 H41J 0.9800 . ?
C411 H41K 0.9800 . ?
C411 H41L 0.9800 . ?
C412 H41D 0.9800 . ?
C412 H41E 0.9800 . ?
C412 H41F 0.9800 . ?
C413 H41G 0.9800 . ?
C413 H41H 0.9800 . ?
C413 H41I 0.9800 . ?
Si2 Si5 2.3749(17) . ?
Si5 C51B 1.847(7) . ?
Si5 C51A 1.868(7) . ?
Si5 C511 1.899(7) . ?
C511 H51A 0.9800 . ?
C511 H51B 0.9800 . ?
C511 H51C 0.9800 . ?
C51A H51D 0.9800 . ?
C51A H51E 0.9800 . ?
C51A H51F 0.9800 . ?
C51B H51G 0.9800 . ?
C51B H51H 0.9800 . ?
C51B H51I 0.9800 . ?
Si3 Si6 2.3644(16) . ?
Si6 C612 1.861(5) . ?
Si6 C611 1.861(4) 7_575 ?
Si6 C611 1.861(4) . ?
C611 H61A 0.9800 . ?
C611 H61B 0.9800 . ?
C611 H61C 0.9800 . ?
C612 H61D 0.9800 . ?
C612 H61E 0.9800 . ?
C612 H61F 0.9800 . ?
C1S Cl1S 1.703(18) . ?
C1S Cl2S 1.703(19) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S Cl3S 1.692(19) . ?
C2S Cl4S 1.711(19) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 Ge1 C12 107.97(13) . . ?
C11 Ge1 Si1 109.14(9) . . ?
C12 Ge1 Si1 109.89(9) . . ?
C11 Ge1 Si3 110.12(9) . . ?
C12 Ge1 Si3 108.44(9) . . ?
Si1 Ge1 Si3 111.22(3) . . ?
Ge1 C11 H11A 109.5 . . ?
Ge1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Ge1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Ge1 C12 H12A 109.5 . . ?
Ge1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Ge1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Cl11 Si1G Cl12 107.97(13) . . ?
Cl11 Si1G Si1 109.14(9) . . ?
Cl12 Si1G Si1 109.89(9) . . ?
Cl11 Si1G Si3 110.12(9) . . ?
Cl12 Si1G Si3 108.44(9) . . ?
Si1 Si1G Si3 111.22(3) . . ?
C22 Ge2 C21 107.82(15) . . ?
C22 Ge2 Si1 108.56(10) . . ?
C21 Ge2 Si1 109.68(11) . . ?
C22 Ge2 Si2 110.05(10) . . ?
C21 Ge2 Si2 109.60(11) . . ?
Si1 Ge2 Si2 111.06(3) . . ?
Ge2 C21 H21A 109.5 . . ?
Ge2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Ge2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Ge2 C22 H22A 109.5 . . ?
Ge2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Ge2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Cl22 Si2G Cl21 107.82(15) . . ?
Cl22 Si2G Si1 108.56(10) . . ?
Cl21 Si2G Si1 109.68(11) . . ?
Cl22 Si2G Si2 110.05(10) . . ?
Cl21 Si2G Si2 109.60(11) . . ?
Si1 Si2G Si2 111.06(3) . . ?
C31 Ge3 C31 106.46(7) . 7_575 ?
C31 Ge3 Si2 109.21(5) . . ?
C31 Ge3 Si2 109.21(5) 7_575 . ?
C31 Ge3 Si3 107.58(5) . . ?
C31 Ge3 Si3 107.58(5) 7_575 . ?
Si2 Ge3 Si3 116.35(5) . . ?
Ge3 C31 H31A 109.5 . . ?
Ge3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Ge3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Cl31 Si3G Si2 109.21(5) . . ?
Cl31 Si3G Si3 107.58(5) . . ?
Si2 Si3G Si3 116.35(5) . . ?
C41 Ge4 C42 105.44(9) . . ?
C41 Ge4 Si1 108.63(4) . . ?
C42 Ge4 Si1 107.95(4) . . ?
C41 Ge4 Si1 108.63(4) . 7_575 ?
C42 Ge4 Si1 107.95(4) . 7_575 ?
Si1 Ge4 Si1 117.57(6) . 7_575 ?
Ge4 C41 H41A 109.5 . . ?
Ge4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Ge4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Ge4 C42 H42A 109.5 . . ?
Ge4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Ge4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Cl41 Si4G Cl42 105.44(9) . . ?
Cl41 Si4G Si1 108.63(4) . . ?
Cl42 Si4G Si1 107.95(4) . . ?
Si1 Si4G Si1 117.57(6) . 7_575 ?
H41B Cl41 H41C 109.5 7_575 7_575 ?
H42B Cl42 H42C 109.5 7_575 7_575 ?
Si4G Si1 Si4 109.50(5) . . ?
Ge4 Si1 Si4 109.50(5) . . ?
Ge4 Si1 Ge1 106.27(4) . . ?
Si4 Si1 Ge1 112.11(4) . . ?
Si4G Si1 Si1G 106.27(4) . . ?
Si4 Si1 Si1G 112.11(4) . . ?
Ge4 Si1 Ge2 106.48(4) . . ?
Si4 Si1 Ge2 112.47(4) . . ?
Ge1 Si1 Ge2 109.67(3) . . ?
Si4G Si1 Si2G 106.48(4) . . ?
Si4 Si1 Si2G 112.47(4) . . ?
Si1G Si1 Si2G 109.67(3) . . ?
C412 Si4 C411 109.5(3) . . ?
C412 Si4 C413 108.2(2) . . ?
C411 Si4 C413 109.2(3) . . ?
C412 Si4 Si1 109.77(15) . . ?
C411 Si4 Si1 110.34(16) . . ?
C413 Si4 Si1 109.80(15) . . ?
Si4 C411 H41J 109.5 . . ?
Si4 C411 H41K 109.5 . . ?
H41J C411 H41K 109.5 . . ?
Si4 C411 H41L 109.5 . . ?
H41J C411 H41L 109.5 . . ?
H41K C411 H41L 109.5 . . ?
Si4 C412 H41D 109.5 . . ?
Si4 C412 H41E 109.5 . . ?
H41D C412 H41E 109.5 . . ?
Si4 C412 H41F 109.5 . . ?
H41D C412 H41F 109.5 . . ?
H41E C412 H41F 109.5 . . ?
Si4 C413 H41G 109.5 . . ?
Si4 C413 H41H 109.5 . . ?
H41G C413 H41H 109.5 . . ?
Si4 C413 H41I 109.5 . . ?
H41G C413 H41I 109.5 . . ?
H41H C413 H41I 109.5 . . ?
Si3G Si2 Si5 108.98(7) . . ?
Ge3 Si2 Si5 108.98(7) . . ?
Ge3 Si2 Ge2 106.21(3) . 7_575 ?
Si5 Si2 Ge2 111.96(4) . 7_575 ?
Ge3 Si2 Ge2 106.21(3) . . ?
Si5 Si2 Ge2 111.96(4) . . ?
Ge2 Si2 Ge2 111.16(5) 7_575 . ?
Si3G Si2 Si2G 106.21(3) . . ?
Si5 Si2 Si2G 111.96(4) . . ?
C51A Si5 C511 102.8(5) . . ?
C51B Si5 Si2 111.1(4) . . ?
C51A Si5 Si2 109.2(3) . . ?
C511 Si5 Si2 110.0(3) . . ?
Si5 C511 H51A 109.5 . . ?
Si5 C511 H51B 109.5 . . ?
H51A C511 H51B 109.5 . . ?
Si5 C511 H51C 109.5 . . ?
H51A C511 H51C 109.5 . . ?
H51B C511 H51C 109.5 . . ?
Si5 C51A H51D 109.5 . . ?
Si5 C51A H51E 109.5 . . ?
H51D C51A H51E 109.5 . . ?
Si5 C51A H51F 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
Si5 C51B H51G 109.5 . . ?
Si5 C51B H51H 109.5 . . ?
H51G C51B H51H 109.5 . . ?
Si5 C51B H51I 109.5 . . ?
H51G C51B H51I 109.5 . . ?
H51H C51B H51I 109.5 . . ?
Si3G Si3 Si6 110.21(6) . . ?
Ge3 Si3 Si6 110.21(6) . . ?
Ge3 Si3 Ge1 107.36(4) . 7_575 ?
Si6 Si3 Ge1 111.73(4) . 7_575 ?
Ge3 Si3 Ge1 107.36(4) . . ?
Si6 Si3 Ge1 111.73(4) . . ?
Ge1 Si3 Ge1 108.24(5) 7_575 . ?
Si3G Si3 Si1G 107.36(4) . . ?
Si6 Si3 Si1G 111.73(4) . . ?
C612 Si6 C611 108.74(17) . 7_575 ?
C612 Si6 C611 108.74(17) . . ?
C611 Si6 C611 110.9(3) 7_575 . ?
C612 Si6 Si3 108.83(18) . . ?
C611 Si6 Si3 109.79(13) 7_575 . ?
C611 Si6 Si3 109.79(13) . . ?
Si6 C611 H61A 109.5 . . ?
Si6 C611 H61B 109.5 . . ?
H61A C611 H61B 109.5 . . ?
Si6 C611 H61C 109.5 . . ?
H61A C611 H61C 109.5 . . ?
H61B C611 H61C 109.5 . . ?
Si6 C612 H61D 109.5 . . ?
Si6 C612 H61E 109.5 . . ?
H61D C612 H61E 109.5 . . ?
Si6 C612 H61F 109.5 . . ?
H61D C612 H61F 109.5 . . ?
H61E C612 H61F 109.5 . . ?
Cl1S C1S Cl2S 117.5(15) . . ?
Cl1S C1S H1SA 107.9 . . ?
Cl2S C1S H1SA 107.9 . . ?
Cl1S C1S H1SB 107.9 . . ?
Cl2S C1S H1SB 107.9 . . ?
H1SA C1S H1SB 107.2 . . ?
Cl3S C2S Cl4S 114.5(19) . . ?
Cl3S C2S H2SA 108.6 . . ?
Cl4S C2S H2SA 108.6 . . ?
Cl3S C2S H2SB 108.6 . . ?
Cl4S C2S H2SB 108.6 . . ?
H2SA C2S H2SB 107.6 . . ?


_refine_diff_density_max         0.894
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.077



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

data_wa2981_AV
_database_code_depnum_ccdc_archive 'CCDC 2223400'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2023-01-10 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_wa2981_AV           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         29 Note  
RESPONSE: These reflections are hidden by the beamstop.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H60 Cl4 Ge4 Si10'
_chemical_formula_sum            'C20 H60 Cl4 Ge4 Si10'
_chemical_formula_weight         1013.74

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'
Cl Cl 0.1484 0.1585 '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'

_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'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+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                   20.2374(4)
_cell_length_b                   12.5486(3)
_cell_length_c                   37.1944(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9445.5(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    10135
_cell_measurement_theta_min      3.7830
_cell_measurement_theta_max      25.3140

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_F_000             4128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    3.015
_shelx_estimated_absorpt_T_min   0.628
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_T_min  0.36940
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.43a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_detector                 'image plate'
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_method       ω
_diffrn_reflns_number            74122
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_av_R_equivalents  0.1241
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         3.767
_diffrn_reflns_theta_max         25.361
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8626
_reflns_number_gt                5703
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'IUCr PublCIF online service'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0402P)²+14.0828P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8626
_refine_ls_number_parameters     373
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1208
_refine_ls_wR_factor_gt          0.1076
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.52260(3) 0.16247(6) 0.32497(2) 0.0306(2) Uani 0.767(3) 1 d . . P A 1
C11 C 0.52225(17) 0.0015(3) 0.32563(10) 0.0493(10) Uani 0.767(3) 1 d . . P A 1
H11A H 0.498679 -0.025180 0.304448 0.074 Uiso 0.767(3) 1 calc R U P A 1
H11B H 0.500071 -0.023638 0.347464 0.074 Uiso 0.767(3) 1 calc R U P A 1
H11C H 0.567848 -0.024810 0.325301 0.074 Uiso 0.767(3) 1 calc R U P A 1
C12 C 0.57318(16) 0.2117(3) 0.28299(8) 0.0453(10) Uani 0.767(3) 1 d . . P A 1
H12A H 0.615568 0.174063 0.282022 0.068 Uiso 0.767(3) 1 calc R U P A 1
H12B H 0.581120 0.288515 0.285013 0.068 Uiso 0.767(3) 1 calc R U P A 1
H12C H 0.548051 0.197087 0.261012 0.068 Uiso 0.767(3) 1 calc R U P A 1
Si1G Si 0.52260(3) 0.16247(6) 0.32497(2) 0.0306(2) Uani 0.233(3) 1 d . . P A 2
Cl11 Cl 0.52225(17) 0.0015(3) 0.32563(10) 0.0493(10) Uani 0.233(3) 1 d . . P A
2
Cl12 Cl 0.57318(16) 0.2117(3) 0.28299(8) 0.0453(10) Uani 0.233(3) 1 d . . P A 2
Ge2 Ge 0.41558(3) 0.41449(6) 0.32228(2) 0.0306(2) Uani 0.656(3) 1 d . . P A 1
C21 C 0.46810(16) 0.4662(3) 0.28004(8) 0.0511(9) Uani 0.656(3) 1 d . . P A 1
H21A H 0.444413 0.449397 0.257771 0.077 Uiso 0.656(3) 1 calc R U P A 1
H21B H 0.511331 0.431036 0.279844 0.077 Uiso 0.656(3) 1 calc R U P A 1
H21C H 0.474224 0.543497 0.281859 0.077 Uiso 0.656(3) 1 calc R U P A 1
C22 C 0.32399(14) 0.4741(3) 0.31877(9) 0.0520(9) Uani 0.656(3) 1 d . . P A 1
H22A H 0.324753 0.550026 0.324917 0.078 Uiso 0.656(3) 1 calc R U P A 1
H22B H 0.294892 0.436175 0.335495 0.078 Uiso 0.656(3) 1 calc R U P A 1
H22C H 0.307525 0.465253 0.294169 0.078 Uiso 0.656(3) 1 calc R U P A 1
Si2G Si 0.41558(3) 0.41449(6) 0.32228(2) 0.0306(2) Uani 0.344(3) 1 d . . P A 2
Cl21 Cl 0.46810(16) 0.4662(3) 0.28004(8) 0.0511(9) Uani 0.344(3) 1 d . . P A 2
Cl22 Cl 0.32399(14) 0.4741(3) 0.31877(9) 0.0520(9) Uani 0.344(3) 1 d . . P A 2
Ge3 Ge 0.35375(3) 0.16540(6) 0.37389(2) 0.0285(2) Uani 0.591(3) 1 d . . P A 1
C31 C 0.26112(11) 0.2163(2) 0.37169(7) 0.0406(7) Uani 0.591(3) 1 d . . P A 1
H31A H 0.238706 0.183264 0.351176 0.061 Uiso 0.591(3) 1 calc R U P A 1
H31B H 0.260696 0.293975 0.368866 0.061 Uiso 0.591(3) 1 calc R U P A 1
H31C H 0.238172 0.196940 0.393953 0.061 Uiso 0.591(3) 1 calc R U P A 1
C32 C 0.35491(13) 0.0037(2) 0.37424(7) 0.0446(7) Uani 0.591(3) 1 d . . P A 1
H32A H 0.323546 -0.022580 0.392249 0.067 Uiso 0.591(3) 1 calc R U P A 1
H32B H 0.399450 -0.021393 0.380188 0.067 Uiso 0.591(3) 1 calc R U P A 1
H32C H 0.342307 -0.023026 0.350451 0.067 Uiso 0.591(3) 1 calc R U P A 1
Si3G Si 0.35375(3) 0.16540(6) 0.37389(2) 0.0285(2) Uani 0.409(3) 1 d . . P A 2
Cl31 Cl 0.26112(11) 0.2163(2) 0.37169(7) 0.0406(7) Uani 0.409(3) 1 d . . P A 2
Cl32 Cl 0.35491(13) 0.0037(2) 0.37424(7) 0.0446(7) Uani 0.409(3) 1 d . . P A 2
Ge4 Ge 0.57496(3) 0.41126(6) 0.37945(2) 0.0318(3) Uani 0.564(3) 1 d . . P A 1
C41 C 0.62710(12) 0.4650(2) 0.33689(7) 0.0484(7) Uani 0.564(3) 1 d . . P A 1
H41A H 0.619679 0.541711 0.334021 0.073 Uiso 0.564(3) 1 calc R U P A 1
H41B H 0.612697 0.427723 0.315103 0.073 Uiso 0.564(3) 1 calc R U P A 1
H41C H 0.674252 0.451681 0.340874 0.073 Uiso 0.564(3) 1 calc R U P A 1
C42 C 0.61697(13) 0.4669(2) 0.42447(7) 0.0497(7) Uani 0.564(3) 1 d . . P A 1
H42A H 0.659867 0.432241 0.428005 0.075 Uiso 0.564(3) 1 calc R U P A 1
H42B H 0.588266 0.451664 0.445052 0.075 Uiso 0.564(3) 1 calc R U P A 1
H42C H 0.623324 0.544093 0.422359 0.075 Uiso 0.564(3) 1 calc R U P A 1
Si4G Si 0.57496(3) 0.41126(6) 0.37945(2) 0.0318(3) Uani 0.436(3) 1 d . . P A 2
Cl41 Cl 0.62710(12) 0.4650(2) 0.33689(7) 0.0484(7) Uani 0.436(3) 1 d . . P A 2
Cl42 Cl 0.61697(13) 0.4669(2) 0.42447(7) 0.0497(7) Uani 0.436(3) 1 d . . P A 2
Ge5 Ge 0.40268(3) 0.41750(6) 0.42517(2) 0.0300(2) Uani 0.738(3) 1 d . . P A 1
C51 C 0.31035(15) 0.4677(3) 0.41920(10) 0.0475(9) Uani 0.738(3) 1 d . . P A 1
H51A H 0.288400 0.469189 0.442683 0.071 Uiso 0.738(3) 1 calc R U P A 1
H51B H 0.286571 0.419073 0.403131 0.071 Uiso 0.738(3) 1 calc R U P A 1
H51C H 0.310463 0.539459 0.408844 0.071 Uiso 0.738(3) 1 calc R U P A 1
C52 C 0.43937(19) 0.4766(3) 0.47043(8) 0.0530(10) Uani 0.738(3) 1 d . . P A 1
H52A H 0.434816 0.554314 0.470329 0.080 Uiso 0.738(3) 1 calc R U P A 1
H52B H 0.486209 0.457576 0.472361 0.080 Uiso 0.738(3) 1 calc R U P A 1
H52C H 0.415217 0.446980 0.490973 0.080 Uiso 0.738(3) 1 calc R U P A 1
Si5G Si 0.40268(3) 0.41750(6) 0.42517(2) 0.0300(2) Uani 0.262(3) 1 d . . P A 2
Cl51 Cl 0.31035(15) 0.4677(3) 0.41920(10) 0.0475(9) Uani 0.262(3) 1 d . . P A 2
Cl52 Cl 0.43937(19) 0.4766(3) 0.47043(8) 0.0530(10) Uani 0.262(3) 1 d . . P A 2
Ge6 Ge 0.51467(3) 0.16615(6) 0.43075(2) 0.0316(2) Uani 0.684(3) 1 d . . P A 1
C61 C 0.51317(16) 0.0049(3) 0.43214(10) 0.0535(9) Uani 0.684(3) 1 d . . P A 1
H61A H 0.557627 -0.021835 0.437422 0.080 Uiso 0.684(3) 1 calc R U P A 1
H61B H 0.498629 -0.022579 0.408774 0.080 Uiso 0.684(3) 1 calc R U P A 1
H61C H 0.482539 -0.019010 0.450883 0.080 Uiso 0.684(3) 1 calc R U P A 1
C62 C 0.55687(15) 0.2208(3) 0.47444(8) 0.0492(9) Uani 0.684(3) 1 d . . P A 1
H62A H 0.534007 0.192382 0.495607 0.074 Uiso 0.684(3) 1 calc R U P A 1
H62B H 0.554447 0.298747 0.474635 0.074 Uiso 0.684(3) 1 calc R U P A 1
H62C H 0.603266 0.198425 0.474943 0.074 Uiso 0.684(3) 1 calc R U P A 1
Si6G Si 0.51467(3) 0.16615(6) 0.43075(2) 0.0316(2) Uani 0.316(3) 1 d . . P A 2
Cl61 Cl 0.51317(16) 0.0049(3) 0.43214(10) 0.0535(9) Uani 0.316(3) 1 d . . P A 2
Cl62 Cl 0.55687(15) 0.2208(3) 0.47444(8) 0.0492(9) Uani 0.316(3) 1 d . . P A 2
Si1 Si 0.41117(6) 0.22491(12) 0.32171(4) 0.0274(3) Uani 1 1 d . . . . .
Si5 Si 0.35558(8) 0.16588(16) 0.26951(4) 0.0427(4) Uani 1 1 d . . . . .
C511 C 0.3536(3) 0.0166(6) 0.26863(19) 0.069(2) Uani 1 1 d . . . . .
H51D H 0.330347 -0.007537 0.246996 0.104 Uiso 1 1 calc R U . . .
H51E H 0.330519 -0.009768 0.290016 0.104 Uiso 1 1 calc R U . . .
H51F H 0.398901 -0.011006 0.268411 0.104 Uiso 1 1 calc R U . . .
C512 C 0.3997(3) 0.2154(7) 0.22842(15) 0.066(2) Uani 1 1 d . . . . .
H51G H 0.375330 0.193444 0.206884 0.099 Uiso 1 1 calc R U . . .
H51H H 0.444351 0.185345 0.227705 0.099 Uiso 1 1 calc R U . . .
H51I H 0.402400 0.293361 0.229200 0.099 Uiso 1 1 calc R U . . .
C513 C 0.2681(3) 0.2187(7) 0.26900(18) 0.067(2) Uani 1 1 d . . . . .
H51K H 0.269056 0.296787 0.268742 0.100 Uiso 1 1 calc R U . . .
H51L H 0.244754 0.194006 0.290514 0.100 Uiso 1 1 calc R U . . .
H51M H 0.245295 0.192729 0.247491 0.100 Uiso 1 1 calc R U . . .
Si2 Si 0.57590(6) 0.22149(12) 0.37893(4) 0.0291(3) Uani 1 1 d . . . . .
Si6 Si 0.68492(7) 0.15519(16) 0.38129(5) 0.0472(4) Uani 1 1 d . . . . .
C611 C 0.6843(4) 0.0076(7) 0.3839(3) 0.122(4) Uani 1 1 d . . . . .
H61D H 0.665618 -0.021687 0.361709 0.182 Uiso 1 1 calc R U . . .
H61E H 0.657307 -0.014909 0.404435 0.182 Uiso 1 1 calc R U . . .
H61F H 0.729565 -0.018458 0.386997 0.182 Uiso 1 1 calc R U . . .
C612 C 0.7327(4) 0.1986(9) 0.3417(2) 0.118(4) Uani 1 1 d . . . . .
H61G H 0.730642 0.276408 0.339615 0.177 Uiso 1 1 calc R U . . .
H61H H 0.714095 0.166158 0.319952 0.177 Uiso 1 1 calc R U . . .
H61I H 0.778892 0.176357 0.344373 0.177 Uiso 1 1 calc R U . . .
C613 C 0.7281(4) 0.2092(10) 0.4217(2) 0.119(4) Uani 1 1 d . . . . .
H61J H 0.774242 0.185616 0.421584 0.178 Uiso 1 1 calc R U . . .
H61K H 0.706191 0.183144 0.443484 0.178 Uiso 1 1 calc R U . . .
H61L H 0.726482 0.287254 0.421220 0.178 Uiso 1 1 calc R U . . .
Si3 Si 0.46569(7) 0.48470(11) 0.37564(4) 0.0291(3) Uani 1 1 d . . . . .
Si7 Si 0.46793(7) 0.67433(12) 0.37579(4) 0.0351(3) Uani 1 1 d . . . . .
C711 C 0.4262(3) 0.7264(5) 0.33459(15) 0.0477(15) Uani 1 1 d . . . . .
H71A H 0.426964 0.804451 0.334884 0.072 Uiso 1 1 calc R U . . .
H71B H 0.380302 0.701517 0.334075 0.072 Uiso 1 1 calc R U . . .
H71C H 0.449438 0.700447 0.313192 0.072 Uiso 1 1 calc R U . . .
C712 C 0.4231(3) 0.7278(5) 0.41577(16) 0.0533(17) Uani 1 1 d . . . . .
H71D H 0.418604 0.805254 0.413516 0.080 Uiso 1 1 calc R U . . .
H71E H 0.448008 0.710890 0.437636 0.080 Uiso 1 1 calc R U . . .
H71F H 0.379142 0.695264 0.417154 0.080 Uiso 1 1 calc R U . . .
C713 C 0.5551(3) 0.7233(5) 0.37717(17) 0.0490(15) Uani 1 1 d . . . . .
H71G H 0.579131 0.696617 0.356134 0.074 Uiso 1 1 calc R U . . .
H71H H 0.576612 0.697627 0.399137 0.074 Uiso 1 1 calc R U . . .
H71I H 0.555377 0.801420 0.376967 0.074 Uiso 1 1 calc R U . . .
Si4 Si 0.40272(7) 0.22746(12) 0.42839(4) 0.0275(3) Uani 1 1 d . . . . .
Si8 Si 0.34356(7) 0.17010(14) 0.47966(4) 0.0383(4) Uani 1 1 d . . . . .
C811 C 0.3445(3) 0.0213(6) 0.48213(18) 0.0617(19) Uani 1 1 d . . . . .
H81A H 0.389858 -0.003484 0.485859 0.092 Uiso 1 1 calc R U . . .
H81B H 0.327272 -0.008286 0.459610 0.092 Uiso 1 1 calc R U . . .
H81C H 0.316711 -0.002246 0.502202 0.092 Uiso 1 1 calc R U . . .
C812 C 0.2560(3) 0.2194(6) 0.47712(16) 0.0550(18) Uani 1 1 d . . . . .
H81D H 0.230171 0.187915 0.496719 0.083 Uiso 1 1 calc R U . . .
H81E H 0.236681 0.198676 0.453993 0.083 Uiso 1 1 calc R U . . .
H81F H 0.255509 0.297176 0.479330 0.083 Uiso 1 1 calc R U . . .
C813 C 0.3829(3) 0.2256(6) 0.52139(15) 0.0555(17) Uani 1 1 d . . . . .
H81G H 0.375314 0.302704 0.522453 0.083 Uiso 1 1 calc R U . . .
H81H H 0.430481 0.211450 0.520892 0.083 Uiso 1 1 calc R U . . .
H81I H 0.363321 0.191704 0.542608 0.083 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 C12 1.967(3) . ?
Ge1 C11 2.020(4) . ?
Ge1 Si1 2.3903(15) . ?
Ge1 Si2 2.3960(15) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
Si1G Cl12 1.967(3) . ?
Si1G Cl11 2.020(4) . ?
Si1G Si1 2.3903(15) . ?
Si1G Si2 2.3960(15) . ?
Ge2 C22 2.003(3) . ?
Ge2 C21 2.005(3) . ?
Ge2 Si1 2.3807(18) . ?
Ge2 Si3 2.3966(16) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Si2G Cl22 2.003(3) . ?
Si2G Cl21 2.005(3) . ?
Si2G Si1 2.3807(18) . ?
Si2G Si3 2.3966(16) . ?
Ge3 C31 1.982(2) . ?
Ge3 C32 2.029(3) . ?
Ge3 Si1 2.3822(15) . ?
Ge3 Si4 2.3871(15) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
Si3G Cl31 1.982(2) . ?
Si3G Cl32 2.029(3) . ?
Si3G Si1 2.3822(15) . ?
Si3G Si4 2.3871(15) . ?
Ge4 C42 2.004(3) . ?
Ge4 C41 2.018(3) . ?
Ge4 Si2 2.3815(18) . ?
Ge4 Si3 2.3998(16) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
Si4G Cl42 2.004(3) . ?
Si4G Cl41 2.018(3) . ?
Si4G Si2 2.3815(18) . ?
Si4G Si3 2.3998(16) . ?
Ge5 C52 1.984(3) . ?
Ge5 C51 1.984(3) . ?
Ge5 Si4 2.3878(17) . ?
Ge5 Si3 2.3940(15) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
Si5G Cl52 1.984(3) . ?
Si5G Cl51 1.984(3) . ?
Si5G Si4 2.3878(17) . ?
Si5G Si3 2.3940(15) . ?
Ge6 C62 1.960(3) . ?
Ge6 C61 2.025(3) . ?
Ge6 Si2 2.3941(16) . ?
Ge6 Si4 2.3942(15) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
Si6G Cl62 1.960(3) . ?
Si6G Cl61 2.025(3) . ?
Si6G Si2 2.3941(16) . ?
Si6G Si4 2.3942(15) . ?
Si1 Si5 2.363(2) . ?
Si5 C511 1.874(8) . ?
Si5 C512 1.876(6) . ?
Si5 C513 1.890(6) . ?
C511 H51D 0.9800 . ?
C511 H51E 0.9800 . ?
C511 H51F 0.9800 . ?
C512 H51G 0.9800 . ?
C512 H51H 0.9800 . ?
C512 H51I 0.9800 . ?
C513 H51K 0.9800 . ?
C513 H51L 0.9800 . ?
C513 H51M 0.9800 . ?
Si2 Si6 2.360(2) . ?
Si6 C612 1.846(7) . ?
Si6 C611 1.854(9) . ?
Si6 C613 1.866(8) . ?
C611 H61D 0.9800 . ?
C611 H61E 0.9800 . ?
C611 H61F 0.9800 . ?
C612 H61G 0.9800 . ?
C612 H61H 0.9800 . ?
C612 H61I 0.9800 . ?
C613 H61J 0.9800 . ?
C613 H61K 0.9800 . ?
C613 H61L 0.9800 . ?
Si3 Si7 2.380(2) . ?
Si7 C712 1.867(6) . ?
Si7 C711 1.868(6) . ?
Si7 C713 1.870(6) . ?
C711 H71A 0.9800 . ?
C711 H71B 0.9800 . ?
C711 H71C 0.9800 . ?
C712 H71D 0.9800 . ?
C712 H71E 0.9800 . ?
C712 H71F 0.9800 . ?
C713 H71G 0.9800 . ?
C713 H71H 0.9800 . ?
C713 H71I 0.9800 . ?
Si4 Si8 2.364(2) . ?
Si8 C811 1.869(7) . ?
Si8 C813 1.878(6) . ?
Si8 C812 1.879(6) . ?
C811 H81A 0.9800 . ?
C811 H81B 0.9800 . ?
C811 H81C 0.9800 . ?
C812 H81D 0.9800 . ?
C812 H81E 0.9800 . ?
C812 H81F 0.9800 . ?
C813 H81G 0.9800 . ?
C813 H81H 0.9800 . ?
C813 H81I 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
C12 Ge1 C11 109.00(16) . . ?
C12 Ge1 Si1 110.35(11) . . ?
C11 Ge1 Si1 108.98(11) . . ?
C12 Ge1 Si2 109.49(11) . . ?
C11 Ge1 Si2 107.48(12) . . ?
Si1 Ge1 Si2 111.47(5) . . ?
Ge1 C11 H11A 109.5 . . ?
Ge1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Ge1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Ge1 C12 H12A 109.5 . . ?
Ge1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Ge1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Cl12 Si1G Cl11 109.00(16) . . ?
Cl12 Si1G Si1 110.35(11) . . ?
Cl11 Si1G Si1 108.98(11) . . ?
Cl12 Si1G Si2 109.49(11) . . ?
Cl11 Si1G Si2 107.48(12) . . ?
Si1 Si1G Si2 111.47(5) . . ?
C22 Ge2 C21 108.58(14) . . ?
C22 Ge2 Si1 109.75(11) . . ?
C21 Ge2 Si1 109.65(11) . . ?
C22 Ge2 Si3 107.96(10) . . ?
C21 Ge2 Si3 107.79(10) . . ?
Si1 Ge2 Si3 112.99(5) . . ?
Ge2 C21 H21A 109.5 . . ?
Ge2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Ge2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Ge2 C22 H22A 109.5 . . ?
Ge2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Ge2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Cl22 Si2G Cl21 108.58(14) . . ?
Cl22 Si2G Si1 109.75(11) . . ?
Cl21 Si2G Si1 109.65(11) . . ?
Cl22 Si2G Si3 107.96(10) . . ?
Cl21 Si2G Si3 107.79(10) . . ?
Si1 Si2G Si3 112.99(5) . . ?
C31 Ge3 C32 109.49(12) . . ?
C31 Ge3 Si1 109.06(9) . . ?
C32 Ge3 Si1 108.24(9) . . ?
C31 Ge3 Si4 108.81(9) . . ?
C32 Ge3 Si4 108.42(9) . . ?
Si1 Ge3 Si4 112.78(5) . . ?
Ge3 C31 H31A 109.5 . . ?
Ge3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Ge3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Ge3 C32 H32A 109.5 . . ?
Ge3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Ge3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Cl31 Si3G Cl32 109.49(12) . . ?
Cl31 Si3G Si1 109.06(9) . . ?
Cl32 Si3G Si1 108.24(9) . . ?
Cl31 Si3G Si4 108.81(9) . . ?
Cl32 Si3G Si4 108.42(9) . . ?
Si1 Si3G Si4 112.78(5) . . ?
C42 Ge4 C41 108.49(12) . . ?
C42 Ge4 Si2 110.60(10) . . ?
C41 Ge4 Si2 108.88(10) . . ?
C42 Ge4 Si3 107.84(9) . . ?
C41 Ge4 Si3 107.89(9) . . ?
Si2 Ge4 Si3 113.01(5) . . ?
Ge4 C41 H41A 109.5 . . ?
Ge4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Ge4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Ge4 C42 H42A 109.5 . . ?
Ge4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Ge4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Cl42 Si4G Cl41 108.49(12) . . ?
Cl42 Si4G Si2 110.60(10) . . ?
Cl41 Si4G Si2 108.88(10) . . ?
Cl42 Si4G Si3 107.84(9) . . ?
Cl41 Si4G Si3 107.89(9) . . ?
Si2 Si4G Si3 113.01(5) . . ?
C52 Ge5 C51 109.21(16) . . ?
C52 Ge5 Si4 109.29(12) . . ?
C51 Ge5 Si4 108.83(11) . . ?
C52 Ge5 Si3 108.79(12) . . ?
C51 Ge5 Si3 107.69(11) . . ?
Si4 Ge5 Si3 112.97(5) . . ?
Ge5 C51 H51A 109.5 . . ?
Ge5 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Ge5 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Ge5 C52 H52A 109.5 . . ?
Ge5 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Ge5 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Cl52 Si5G Cl51 109.21(16) . . ?
Cl52 Si5G Si4 109.29(12) . . ?
Cl51 Si5G Si4 108.83(11) . . ?
Cl52 Si5G Si3 108.79(12) . . ?
Cl51 Si5G Si3 107.69(11) . . ?
Si4 Si5G Si3 112.97(5) . . ?
C62 Ge6 C61 109.56(15) . . ?
C62 Ge6 Si2 109.91(11) . . ?
C61 Ge6 Si2 108.55(11) . . ?
C62 Ge6 Si4 109.30(10) . . ?
C61 Ge6 Si4 107.94(10) . . ?
Si2 Ge6 Si4 111.54(5) . . ?
Ge6 C61 H61A 109.5 . . ?
Ge6 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
Ge6 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Ge6 C62 H62A 109.5 . . ?
Ge6 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
Ge6 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Cl62 Si6G Cl61 109.56(15) . . ?
Cl62 Si6G Si2 109.91(11) . . ?
Cl61 Si6G Si2 108.55(11) . . ?
Cl62 Si6G Si4 109.30(10) . . ?
Cl61 Si6G Si4 107.94(10) . . ?
Si2 Si6G Si4 111.54(5) . . ?
Si5 Si1 Si2G 109.78(8) . . ?
Si5 Si1 Ge2 109.78(8) . . ?
Si5 Si1 Si3G 109.81(7) . . ?
Si2G Si1 Si3G 108.92(6) . . ?
Si5 Si1 Ge3 109.81(7) . . ?
Ge2 Si1 Ge3 108.92(6) . . ?
Si5 Si1 Ge1 112.84(7) . . ?
Ge2 Si1 Ge1 106.96(6) . . ?
Ge3 Si1 Ge1 108.42(6) . . ?
Si5 Si1 Si1G 112.84(7) . . ?
Si2G Si1 Si1G 106.96(6) . . ?
Si3G Si1 Si1G 108.42(6) . . ?
C511 Si5 C512 109.1(3) . . ?
C511 Si5 C513 109.3(4) . . ?
C512 Si5 C513 108.7(3) . . ?
C511 Si5 Si1 109.7(2) . . ?
C512 Si5 Si1 109.8(2) . . ?
C513 Si5 Si1 110.1(2) . . ?
Si5 C511 H51D 109.5 . . ?
Si5 C511 H51E 109.5 . . ?
H51D C511 H51E 109.5 . . ?
Si5 C511 H51F 109.5 . . ?
H51D C511 H51F 109.5 . . ?
H51E C511 H51F 109.5 . . ?
Si5 C512 H51G 109.5 . . ?
Si5 C512 H51H 109.5 . . ?
H51G C512 H51H 109.5 . . ?
Si5 C512 H51I 109.5 . . ?
H51G C512 H51I 109.5 . . ?
H51H C512 H51I 109.5 . . ?
Si5 C513 H51K 109.5 . . ?
Si5 C513 H51L 109.5 . . ?
H51K C513 H51L 109.5 . . ?
Si5 C513 H51M 109.5 . . ?
H51K C513 H51M 109.5 . . ?
H51L C513 H51M 109.5 . . ?
Si6 Si2 Si4G 111.08(8) . . ?
Si6 Si2 Ge4 111.08(8) . . ?
Si6 Si2 Si6G 110.60(7) . . ?
Si4G Si2 Si6G 106.23(6) . . ?
Si6 Si2 Ge6 110.60(7) . . ?
Ge4 Si2 Ge6 106.23(6) . . ?
Si6 Si2 Ge1 110.07(7) . . ?
Ge4 Si2 Ge1 108.19(6) . . ?
Ge6 Si2 Ge1 110.59(6) . . ?
Si6 Si2 Si1G 110.07(7) . . ?
Si4G Si2 Si1G 108.19(6) . . ?
Si6G Si2 Si1G 110.59(6) . . ?
C612 Si6 C611 109.9(5) . . ?
C612 Si6 C613 106.9(5) . . ?
C611 Si6 C613 108.9(5) . . ?
C612 Si6 Si2 110.9(3) . . ?
C611 Si6 Si2 110.3(3) . . ?
C613 Si6 Si2 109.9(3) . . ?
Si6 C611 H61D 109.5 . . ?
Si6 C611 H61E 109.5 . . ?
H61D C611 H61E 109.5 . . ?
Si6 C611 H61F 109.5 . . ?
H61D C611 H61F 109.5 . . ?
H61E C611 H61F 109.5 . . ?
Si6 C612 H61G 109.5 . . ?
Si6 C612 H61H 109.5 . . ?
H61G C612 H61H 109.5 . . ?
Si6 C612 H61I 109.5 . . ?
H61G C612 H61I 109.5 . . ?
H61H C612 H61I 109.5 . . ?
Si6 C613 H61J 109.5 . . ?
Si6 C613 H61K 109.5 . . ?
H61J C613 H61K 109.5 . . ?
Si6 C613 H61L 109.5 . . ?
H61J C613 H61L 109.5 . . ?
H61K C613 H61L 109.5 . . ?
Si7 Si3 Si5G 111.13(7) . . ?
Si7 Si3 Ge5 111.13(7) . . ?
Si7 Si3 Ge2 112.18(7) . . ?
Ge5 Si3 Ge2 106.40(6) . . ?
Si7 Si3 Si2G 112.18(7) . . ?
Si5G Si3 Si2G 106.40(6) . . ?
Si7 Si3 Si4G 111.49(7) . . ?
Si5G Si3 Si4G 108.07(6) . . ?
Si2G Si3 Si4G 107.31(6) . . ?
Si7 Si3 Ge4 111.49(7) . . ?
Ge5 Si3 Ge4 108.07(6) . . ?
Ge2 Si3 Ge4 107.31(6) . . ?
C712 Si7 C711 108.0(3) . . ?
C712 Si7 C713 108.6(3) . . ?
C711 Si7 C713 109.5(3) . . ?
C712 Si7 Si3 110.6(2) . . ?
C711 Si7 Si3 109.8(2) . . ?
C713 Si7 Si3 110.3(2) . . ?
Si7 C711 H71A 109.5 . . ?
Si7 C711 H71B 109.5 . . ?
H71A C711 H71B 109.5 . . ?
Si7 C711 H71C 109.5 . . ?
H71A C711 H71C 109.5 . . ?
H71B C711 H71C 109.5 . . ?
Si7 C712 H71D 109.5 . . ?
Si7 C712 H71E 109.5 . . ?
H71D C712 H71E 109.5 . . ?
Si7 C712 H71F 109.5 . . ?
H71D C712 H71F 109.5 . . ?
H71E C712 H71F 109.5 . . ?
Si7 C713 H71G 109.5 . . ?
Si7 C713 H71H 109.5 . . ?
H71G C713 H71H 109.5 . . ?
Si7 C713 H71I 109.5 . . ?
H71G C713 H71I 109.5 . . ?
H71H C713 H71I 109.5 . . ?
Si8 Si4 Ge3 112.06(7) . . ?
Si8 Si4 Si3G 112.06(7) . . ?
Si8 Si4 Ge5 110.15(7) . . ?
Ge3 Si4 Ge5 106.44(6) . . ?
Si8 Si4 Si5G 110.15(7) . . ?
Si3G Si4 Si5G 106.44(6) . . ?
Si8 Si4 Ge6 110.60(7) . . ?
Ge3 Si4 Ge6 108.61(6) . . ?
Ge5 Si4 Ge6 108.85(6) . . ?
Si8 Si4 Si6G 110.60(7) . . ?
Si3G Si4 Si6G 108.61(6) . . ?
Si5G Si4 Si6G 108.85(6) . . ?
C811 Si8 C813 109.0(3) . . ?
C811 Si8 C812 109.9(3) . . ?
C813 Si8 C812 108.6(3) . . ?
C811 Si8 Si4 109.8(2) . . ?
C813 Si8 Si4 109.8(2) . . ?
C812 Si8 Si4 109.7(2) . . ?
Si8 C811 H81A 109.5 . . ?
Si8 C811 H81B 109.5 . . ?
H81A C811 H81B 109.5 . . ?
Si8 C811 H81C 109.5 . . ?
H81A C811 H81C 109.5 . . ?
H81B C811 H81C 109.5 . . ?
Si8 C812 H81D 109.5 . . ?
Si8 C812 H81E 109.5 . . ?
H81D C812 H81E 109.5 . . ?
Si8 C812 H81F 109.5 . . ?
H81D C812 H81F 109.5 . . ?
H81E C812 H81F 109.5 . . ?
Si8 C813 H81G 109.5 . . ?
Si8 C813 H81H 109.5 . . ?
H81G C813 H81H 109.5 . . ?
Si8 C813 H81I 109.5 . . ?
H81G C813 H81I 109.5 . . ?
H81H C813 H81I 109.5 . . ?


_refine_diff_density_max         1.149
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.109



_chemical_properties_physical    Air-sensitive,Moisture-sensitive
