# 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_wa3300
_database_code_depnum_ccdc_archive 'CCDC 2217223'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2022-12-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_wa3300              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         23 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         'C2 H6 Cl10 Ge Si5, 2(C16 H36 N), 2(Cl)'
_chemical_formula_sum            'C34 H78 Cl12 Ge N2 Si5'
_chemical_formula_weight         1153.42

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'
N N 0.0061 0.0033 '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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   11.2040(6)
_cell_length_b                   11.7302(6)
_cell_length_c                   12.2936(8)
_cell_angle_alpha                90.116(5)
_cell_angle_beta                 108.521(6)
_cell_angle_gamma                111.813(5)
_cell_volume                     1409.03(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7014
_cell_measurement_theta_min      4.4220
_cell_measurement_theta_max      26.3300

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_F_000             602
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.245
_shelx_estimated_absorpt_T_min   0.642
_shelx_estimated_absorpt_T_max   0.865
_exptl_absorpt_correction_T_min  0.58513
_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            14828
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.032
_diffrn_reflns_theta_max         26.393
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994

_reflns_number_total             5733
_reflns_number_gt                4998
_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    ?
_computing_publication_material  ?

_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)+(0.0388P)²+0.2981P] 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         5733
_refine_ls_number_parameters     249
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0860
_refine_ls_wR_factor_gt          0.0816
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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
Cl1 Cl 0.08320(5) 0.59286(5) 0.89293(4) 0.03265(13) Uani 1 1 d . . . . .
Si1 Si 0.02729(3) 0.31278(3) 0.93084(3) 0.03123(10) Uani 0.5 1 d . . P A 1
Cl11 Cl 0.10532(10) 0.30838(9) 0.80855(8) 0.0424(2) Uani 0.5 1 d . . P A 1
Cl12 Cl -0.02457(10) 0.14802(8) 0.98715(10) 0.0456(2) Uani 0.5 1 d . . P A 1
Ge1 Ge 0.02729(3) 0.31278(3) 0.93084(3) 0.03123(10) Uani 0.5 1 d . . P A 2
C1 C 0.10532(10) 0.30838(9) 0.80855(8) 0.0424(2) Uani 0.5 1 d . . P A 2
H1A H 0.205422 0.347224 0.841563 0.064 Uiso 0.5 1 calc R U P A 2
H1B H 0.072417 0.353615 0.746967 0.064 Uiso 0.5 1 calc R U P A 2
H1C H 0.076882 0.222114 0.776412 0.064 Uiso 0.5 1 calc R U P A 2
C2 C -0.02457(10) 0.14802(8) 0.98715(10) 0.0456(2) Uani 0.5 1 d . . P A 2
H2A H -0.105303 0.087365 0.927494 0.068 Uiso 0.5 1 calc R U P A 2
H2B H -0.045530 0.154661 1.057882 0.068 Uiso 0.5 1 calc R U P A 2
H2C H 0.051630 0.121097 1.003731 0.068 Uiso 0.5 1 calc R U P A 2
Si2 Si 0.19257(5) 0.46756(5) 1.08573(5) 0.02678(13) Uani 1 1 d . . . . .
Cl21 Cl 0.37656(5) 0.52362(5) 1.05137(5) 0.03755(13) Uani 1 1 d . . . . .
Cl22 Cl 0.23660(6) 0.37762(6) 1.23226(5) 0.03998(14) Uani 1 1 d . . . . .
Si3 Si 0.17411(6) 0.64669(5) 1.14603(5) 0.02752(13) Uani 1 1 d . . . . .
Cl31 Cl 0.34034(6) 0.80182(5) 1.13877(5) 0.04367(15) Uani 1 1 d . . . . .
Cl32 Cl 0.21777(7) 0.65526(6) 1.32604(4) 0.04550(15) Uani 1 1 d . . . . .
N1 N 0.41600(17) 0.71873(17) 0.70800(14) 0.0300(4) Uani 1 1 d . . . . .
C111 C 0.4106(2) 0.6106(2) 0.63578(18) 0.0326(5) Uani 1 1 d . . . . .
H11A H 0.357983 0.610290 0.554001 0.039 Uiso 1 1 calc R U . . .
H11B H 0.505117 0.625608 0.640264 0.039 Uiso 1 1 calc R U . . .
C112 C 0.3485(2) 0.4829(2) 0.66823(18) 0.0353(5) Uani 1 1 d . . . . .
H11C H 0.250154 0.460987 0.654481 0.042 Uiso 1 1 calc R U . . .
H11D H 0.394526 0.482532 0.751505 0.042 Uiso 1 1 calc R U . . .
C113 C 0.3650(3) 0.3877(2) 0.5959(2) 0.0487(6) Uani 1 1 d . . . . .
H11E H 0.313063 0.384353 0.513221 0.058 Uiso 1 1 calc R U . . .
H11F H 0.462815 0.414508 0.604545 0.058 Uiso 1 1 calc R U . . .
C114 C 0.3153(4) 0.2595(3) 0.6310(3) 0.0672(9) Uani 1 1 d . . . . .
H11G H 0.329370 0.201985 0.583282 0.101 Uiso 1 1 calc R U . . .
H11H H 0.217585 0.231163 0.619734 0.101 Uiso 1 1 calc R U . . .
H11I H 0.366600 0.262226 0.712746 0.101 Uiso 1 1 calc R U . . .
C121 C 0.2740(2) 0.7025(2) 0.70695(18) 0.0349(5) Uani 1 1 d . . . . .
H12A H 0.240509 0.631113 0.747654 0.042 Uiso 1 1 calc R U . . .
H12B H 0.282248 0.777263 0.751249 0.042 Uiso 1 1 calc R U . . .
C122 C 0.1678(2) 0.6816(2) 0.58716(19) 0.0399(5) Uani 1 1 d . . . . .
H12C H 0.153996 0.603781 0.544022 0.048 Uiso 1 1 calc R U . . .
H12D H 0.202360 0.750526 0.544239 0.048 Uiso 1 1 calc R U . . .
C123 C 0.0300(2) 0.6738(2) 0.5929(2) 0.0410(5) Uani 1 1 d . . . . .
H12E H -0.037888 0.650967 0.513461 0.049 Uiso 1 1 calc R U . . .
H12F H -0.002257 0.606655 0.638305 0.049 Uiso 1 1 calc R U . . .
C124 C 0.0348(3) 0.7911(3) 0.6459(2) 0.0497(6) Uani 1 1 d . . . . .
H12G H -0.058626 0.784323 0.633100 0.075 Uiso 1 1 calc R U . . .
H12H H 0.080635 0.860803 0.610061 0.075 Uiso 1 1 calc R U . . .
H12I H 0.085530 0.804850 0.729269 0.075 Uiso 1 1 calc R U . . .
C131 C 0.5053(2) 0.7262(2) 0.83312(17) 0.0319(5) Uani 1 1 d . . . . .
H13A H 0.459192 0.650833 0.864112 0.038 Uiso 1 1 calc R U . . .
H13B H 0.592892 0.724546 0.832823 0.038 Uiso 1 1 calc R U . . .
C132 C 0.5374(2) 0.8382(2) 0.91551(19) 0.0371(5) Uani 1 1 d . . . . .
H13C H 0.454078 0.832041 0.931362 0.045 Uiso 1 1 calc R U . . .
H13D H 0.568691 0.914648 0.880167 0.045 Uiso 1 1 calc R U . . .
C133 C 0.6490(2) 0.8439(2) 1.0281(2) 0.0410(5) Uani 1 1 d . . . . .
H13E H 0.615995 0.767057 1.062419 0.049 Uiso 1 1 calc R U . . .
H13F H 0.730253 0.846779 1.010362 0.049 Uiso 1 1 calc R U . . .
C134 C 0.6914(3) 0.9542(2) 1.1162(2) 0.0469(6) Uani 1 1 d . . . . .
H13G H 0.724304 1.030760 1.082976 0.070 Uiso 1 1 calc R U . . .
H13H H 0.764670 0.953405 1.185395 0.070 Uiso 1 1 calc R U . . .
H13I H 0.612627 0.949890 1.137232 0.070 Uiso 1 1 calc R U . . .
C141 C 0.4759(2) 0.8360(2) 0.65711(19) 0.0344(5) Uani 1 1 d . . . . .
H14A H 0.464595 0.904568 0.694033 0.041 Uiso 1 1 calc R U . . .
H14B H 0.422506 0.823014 0.573437 0.041 Uiso 1 1 calc R U . . .
C142 C 0.6267(2) 0.8757(2) 0.6716(2) 0.0399(5) Uani 1 1 d . . . . .
H14C H 0.682627 0.898388 0.754935 0.048 Uiso 1 1 calc R U . . .
H14D H 0.641014 0.805505 0.640998 0.048 Uiso 1 1 calc R U . . .
C143 C 0.6727(3) 0.9856(2) 0.6078(2) 0.0423(5) Uani 1 1 d . . . . .
H14E H 0.617111 0.962480 0.524452 0.051 Uiso 1 1 calc R U . . .
H14F H 0.657250 1.055314 0.637932 0.051 Uiso 1 1 calc R U . . .
C144 C 0.8228(3) 1.0267(3) 0.6226(3) 0.0551(7) Uani 1 1 d . . . . .
H14G H 0.850288 1.099465 0.583047 0.083 Uiso 1 1 calc R U . . .
H14H H 0.837381 0.959273 0.588991 0.083 Uiso 1 1 calc R U . . .
H14I H 0.877822 1.048015 0.705167 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
Cl1 Si3 2.9356(8) . ?
Cl1 Si2 2.9642(7) . ?
Cl1 Si2 3.0010(7) 2_567 ?
Cl1 Si3 3.0877(8) 2_567 ?
Cl1 Si1 3.1726(6) . ?
Cl1 Ge1 3.1726(6) . ?
Cl1 Si1 3.1880(6) 2_567 ?
Si1 Cl11 1.9737(9) . ?
Si1 Cl12 1.9946(9) . ?
Si1 Si2 2.3661(7) . ?
Si1 Si3 2.3780(7) 2_567 ?
Ge1 C1 1.9737(9) . ?
Ge1 C2 1.9946(9) . ?
Ge1 Si2 2.3661(7) . ?
Ge1 Si3 2.3780(7) 2_567 ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
Si2 Cl21 2.0994(7) . ?
Si2 Cl22 2.1051(7) . ?
Si2 Si3 2.3284(8) . ?
Si3 Cl31 2.0918(8) . ?
Si3 Cl32 2.1028(8) . ?
N1 C111 1.518(3) . ?
N1 C141 1.523(3) . ?
N1 C121 1.526(3) . ?
N1 C131 1.527(2) . ?
C111 C112 1.514(3) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C112 C113 1.525(3) . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
C113 C114 1.515(4) . ?
C113 H11E 0.9900 . ?
C113 H11F 0.9900 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C121 C122 1.521(3) . ?
C121 H12A 0.9900 . ?
C121 H12B 0.9900 . ?
C122 C123 1.537(3) . ?
C122 H12C 0.9900 . ?
C122 H12D 0.9900 . ?
C123 C124 1.496(4) . ?
C123 H12E 0.9900 . ?
C123 H12F 0.9900 . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C131 C132 1.515(3) . ?
C131 H13A 0.9900 . ?
C131 H13B 0.9900 . ?
C132 C133 1.524(3) . ?
C132 H13C 0.9900 . ?
C132 H13D 0.9900 . ?
C133 C134 1.511(4) . ?
C133 H13E 0.9900 . ?
C133 H13F 0.9900 . ?
C134 H13G 0.9800 . ?
C134 H13H 0.9800 . ?
C134 H13I 0.9800 . ?
C141 C142 1.525(3) . ?
C141 H14A 0.9900 . ?
C141 H14B 0.9900 . ?
C142 C143 1.520(3) . ?
C142 H14C 0.9900 . ?
C142 H14D 0.9900 . ?
C143 C144 1.516(4) . ?
C143 H14E 0.9900 . ?
C143 H14F 0.9900 . ?
C144 H14G 0.9800 . ?
C144 H14H 0.9800 . ?
C144 H14I 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
Si3 Cl1 Si2 46.486(18) . . ?
Si3 Cl1 Si2 82.25(2) . 2_567 ?
Si2 Cl1 Si2 98.136(19) . 2_567 ?
Si3 Cl1 Si3 99.13(2) . 2_567 ?
Si2 Cl1 Si3 80.34(2) . 2_567 ?
Si2 Cl1 Si3 44.939(17) 2_567 2_567 ?
Si3 Cl1 Si1 86.207(18) . . ?
Si2 Cl1 Si1 45.199(16) . . ?
Si2 Cl1 Si1 84.204(18) 2_567 . ?
Si3 Cl1 Si1 44.624(14) 2_567 . ?
Si3 Cl1 Ge1 86.207(18) . . ?
Si2 Cl1 Ge1 45.199(16) . . ?
Si2 Cl1 Ge1 84.204(18) 2_567 . ?
Si3 Cl1 Ge1 44.624(14) 2_567 . ?
Si3 Cl1 Si1 45.469(15) . 2_567 ?
Si2 Cl1 Si1 84.529(17) . 2_567 ?
Si2 Cl1 Si1 44.827(16) 2_567 2_567 ?
Si3 Cl1 Si1 83.448(17) 2_567 2_567 ?
Si1 Cl1 Si1 104.177(15) . 2_567 ?
Cl11 Si1 Cl12 109.40(5) . . ?
Cl11 Si1 Si2 109.13(4) . . ?
Cl12 Si1 Si2 109.76(4) . . ?
Cl11 Si1 Si3 109.78(4) . 2_567 ?
Cl12 Si1 Si3 107.96(3) . 2_567 ?
Si2 Si1 Si3 110.79(2) . 2_567 ?
Cl11 Si1 Cl1 85.77(3) . . ?
Cl12 Si1 Cl1 164.81(4) . . ?
Si2 Si1 Cl1 62.737(18) . . ?
Si3 Si1 Cl1 65.794(19) 2_567 . ?
Cl11 Si1 Cl1 161.56(3) . 2_567 ?
Cl12 Si1 Cl1 89.02(3) . 2_567 ?
Si2 Si1 Cl1 63.395(18) . 2_567 ?
Si3 Si1 Cl1 61.648(18) 2_567 2_567 ?
Cl1 Si1 Cl1 75.823(15) . 2_567 ?
C1 Ge1 C2 109.40(5) . . ?
C1 Ge1 Si2 109.13(4) . . ?
C2 Ge1 Si2 109.76(4) . . ?
C1 Ge1 Si3 109.78(4) . 2_567 ?
C2 Ge1 Si3 107.96(3) . 2_567 ?
Si2 Ge1 Si3 110.79(2) . 2_567 ?
C1 Ge1 Cl1 85.77(3) . . ?
C2 Ge1 Cl1 164.81(4) . . ?
Si2 Ge1 Cl1 62.737(18) . . ?
Si3 Ge1 Cl1 65.794(19) 2_567 . ?
Si2 Ge1 Cl1 63.395(18) . 2_567 ?
Si3 Ge1 Cl1 61.648(18) 2_567 2_567 ?
Cl1 Ge1 Cl1 75.823(15) . 2_567 ?
Ge1 C1 H1A 109.5 . . ?
Ge1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Ge1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Ge1 C2 H2A 109.5 . . ?
Ge1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Ge1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Cl21 Si2 Cl22 101.31(3) . . ?
Cl21 Si2 Si3 107.00(3) . . ?
Cl22 Si2 Si3 107.25(3) . . ?
Cl21 Si2 Ge1 105.95(3) . . ?
Cl22 Si2 Ge1 107.05(3) . . ?
Si3 Si2 Ge1 125.71(3) . . ?
Cl21 Si2 Si1 105.95(3) . . ?
Cl22 Si2 Si1 107.05(3) . . ?
Si3 Si2 Si1 125.71(3) . . ?
Cl21 Si2 Cl1 89.93(2) . . ?
Cl22 Si2 Cl1 168.39(3) . . ?
Si3 Si2 Cl1 66.11(2) . . ?
Ge1 Si2 Cl1 72.06(2) . . ?
Si1 Si2 Cl1 72.06(2) . . ?
Cl21 Si2 Cl1 171.80(3) . 2_567 ?
Cl22 Si2 Cl1 86.87(2) . 2_567 ?
Si3 Si2 Cl1 69.50(2) . 2_567 ?
Si1 Si2 Cl1 71.78(2) . 2_567 ?
Cl1 Si2 Cl1 81.864(19) . 2_567 ?
Cl31 Si3 Cl32 100.58(4) . . ?
Cl31 Si3 Si2 109.32(3) . . ?
Cl32 Si3 Si2 106.58(3) . . ?
Cl31 Si3 Si1 108.25(3) . 2_567 ?
Cl32 Si3 Si1 106.48(3) . 2_567 ?
Si2 Si3 Si1 123.25(3) . 2_567 ?
Cl31 Si3 Cl1 88.31(3) . . ?
Cl32 Si3 Cl1 170.69(3) . . ?
Si2 Si3 Cl1 67.40(2) . . ?
Si1 Si3 Cl1 72.88(2) 2_567 . ?
Cl31 Si3 Cl1 169.14(3) . 2_567 ?
Cl32 Si3 Cl1 90.18(3) . 2_567 ?
Si2 Si3 Cl1 65.56(2) . 2_567 ?
Si1 Si3 Cl1 69.582(19) 2_567 2_567 ?
Cl1 Si3 Cl1 80.87(2) . 2_567 ?
C111 N1 C141 107.74(15) . . ?
C111 N1 C121 111.63(17) . . ?
C141 N1 C121 109.48(15) . . ?
C111 N1 C131 108.82(15) . . ?
C141 N1 C131 111.10(17) . . ?
C121 N1 C131 108.09(15) . . ?
C112 C111 N1 116.82(17) . . ?
C112 C111 H11A 108.1 . . ?
N1 C111 H11A 108.1 . . ?
C112 C111 H11B 108.1 . . ?
N1 C111 H11B 108.1 . . ?
H11A C111 H11B 107.3 . . ?
C111 C112 C113 109.78(18) . . ?
C111 C112 H11C 109.7 . . ?
C113 C112 H11C 109.7 . . ?
C111 C112 H11D 109.7 . . ?
C113 C112 H11D 109.7 . . ?
H11C C112 H11D 108.2 . . ?
C114 C113 C112 112.4(2) . . ?
C114 C113 H11E 109.1 . . ?
C112 C113 H11E 109.1 . . ?
C114 C113 H11F 109.1 . . ?
C112 C113 H11F 109.1 . . ?
H11E C113 H11F 107.9 . . ?
C113 C114 H11G 109.5 . . ?
C113 C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
C113 C114 H11I 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C122 C121 N1 114.97(17) . . ?
C122 C121 H12A 108.5 . . ?
N1 C121 H12A 108.5 . . ?
C122 C121 H12B 108.5 . . ?
N1 C121 H12B 108.5 . . ?
H12A C121 H12B 107.5 . . ?
C121 C122 C123 112.07(18) . . ?
C121 C122 H12C 109.2 . . ?
C123 C122 H12C 109.2 . . ?
C121 C122 H12D 109.2 . . ?
C123 C122 H12D 109.2 . . ?
H12C C122 H12D 107.9 . . ?
C124 C123 C122 114.3(2) . . ?
C124 C123 H12E 108.7 . . ?
C122 C123 H12E 108.7 . . ?
C124 C123 H12F 108.7 . . ?
C122 C123 H12F 108.7 . . ?
H12E C123 H12F 107.6 . . ?
C123 C124 H12G 109.5 . . ?
C123 C124 H12H 109.5 . . ?
H12G C124 H12H 109.5 . . ?
C123 C124 H12I 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
C132 C131 N1 116.46(17) . . ?
C132 C131 H13A 108.2 . . ?
N1 C131 H13A 108.2 . . ?
C132 C131 H13B 108.2 . . ?
N1 C131 H13B 108.2 . . ?
H13A C131 H13B 107.3 . . ?
C131 C132 C133 109.09(18) . . ?
C131 C132 H13C 109.9 . . ?
C133 C132 H13C 109.9 . . ?
C131 C132 H13D 109.9 . . ?
C133 C132 H13D 109.9 . . ?
H13C C132 H13D 108.3 . . ?
C134 C133 C132 113.6(2) . . ?
C134 C133 H13E 108.8 . . ?
C132 C133 H13E 108.8 . . ?
C134 C133 H13F 108.8 . . ?
C132 C133 H13F 108.8 . . ?
H13E C133 H13F 107.7 . . ?
C133 C134 H13G 109.5 . . ?
C133 C134 H13H 109.5 . . ?
H13G C134 H13H 109.5 . . ?
C133 C134 H13I 109.5 . . ?
H13G C134 H13I 109.5 . . ?
H13H C134 H13I 109.5 . . ?
N1 C141 C142 114.99(16) . . ?
N1 C141 H14A 108.5 . . ?
C142 C141 H14A 108.5 . . ?
N1 C141 H14B 108.5 . . ?
C142 C141 H14B 108.5 . . ?
H14A C141 H14B 107.5 . . ?
C143 C142 C141 110.82(18) . . ?
C143 C142 H14C 109.5 . . ?
C141 C142 H14C 109.5 . . ?
C143 C142 H14D 109.5 . . ?
C141 C142 H14D 109.5 . . ?
H14C C142 H14D 108.1 . . ?
C144 C143 C142 111.3(2) . . ?
C144 C143 H14E 109.4 . . ?
C142 C143 H14E 109.4 . . ?
C144 C143 H14F 109.4 . . ?
C142 C143 H14F 109.4 . . ?
H14E C143 H14F 108.0 . . ?
C143 C144 H14G 109.5 . . ?
C143 C144 H14H 109.5 . . ?
H14G C144 H14H 109.5 . . ?
C143 C144 H14I 109.5 . . ?
H14G C144 H14I 109.5 . . ?
H14H C144 H14I 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
C141 N1 C111 C112 -177.57(18) . . . . ?
C121 N1 C111 C112 -57.3(2) . . . . ?
C131 N1 C111 C112 61.9(2) . . . . ?
N1 C111 C112 C113 -174.01(18) . . . . ?
C111 C112 C113 C114 175.3(2) . . . . ?
C111 N1 C121 C122 -55.0(2) . . . . ?
C141 N1 C121 C122 64.2(2) . . . . ?
C131 N1 C121 C122 -174.68(19) . . . . ?
N1 C121 C122 C123 -176.6(2) . . . . ?
C121 C122 C123 C124 64.7(3) . . . . ?
C111 N1 C131 C132 172.61(18) . . . . ?
C141 N1 C131 C132 54.1(2) . . . . ?
C121 N1 C131 C132 -66.0(2) . . . . ?
N1 C131 C132 C133 -168.67(18) . . . . ?
C131 C132 C133 C134 178.8(2) . . . . ?
C111 N1 C141 C142 -68.4(2) . . . . ?
C121 N1 C141 C142 170.0(2) . . . . ?
C131 N1 C141 C142 50.7(2) . . . . ?
N1 C141 C142 C143 174.4(2) . . . . ?
C141 C142 C143 C144 179.4(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C111 H11A Cl32 0.99 2.90 3.881(2) 170.0 1_554 yes
C111 H11B Cl22 0.99 2.83 3.714(2) 148.5 2_667 yes
C112 H11D Cl21 0.99 2.94 3.848(2) 152.9 2_667 yes
C121 H12A Cl1 0.99 2.81 3.539(2) 130.7 . yes
C122 H12D Cl32 0.99 2.98 3.461(2) 110.8 1_554 yes
C131 H13A Cl21 0.99 2.95 3.855(2) 151.9 . yes
C131 H13B Cl22 0.99 2.90 3.819(2) 155.2 2_667 yes

_refine_diff_density_max         0.414
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.054


_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_wa3306
_database_code_depnum_ccdc_archive 'CCDC 2217225'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2022-12-13 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         '(C12 H36 Ge Si5)0.95 (C12 H36 Si6)0.05'
_chemical_formula_sum            'C12 H36 Ge0.95 Si5.05'
_chemical_formula_weight         391.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   17.9958(15)
_cell_length_b                   10.1115(7)
_cell_length_c                   13.9227(13)
_cell_angle_alpha                90
_cell_angle_beta                 108.936(10)
_cell_angle_gamma                90
_cell_volume                     2396.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2171
_cell_measurement_theta_min      4.5410
_cell_measurement_theta_max      26.2950

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_F_000             836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.458
_shelx_estimated_absorpt_T_min   0.653
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_T_min  0.34534
_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            6560
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.031
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             2430
_reflns_number_gt                2006
_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    ?
_computing_publication_material  ?

_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)+(0.0299P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2430
_refine_ls_number_parameters     91
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0783
_refine_ls_wR_factor_gt          0.0729
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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 0.62410(2) 0.70713(4) 0.49346(3) 0.03369(18) Uani 0.841(3) 1 d . . P A 1
Ge1 Ge 0.62410(2) 0.70713(4) 0.49346(3) 0.03369(18) Uani 0.159(3) 1 d . . P A 2
C1 C 0.62113(17) 0.7434(3) 0.62581(19) 0.0624(8) Uani 1 1 d . . . . .
H1A H 0.583368 0.814514 0.622453 0.094 Uiso 1 1 calc R U . A 1
H1B H 0.673417 0.770836 0.669464 0.094 Uiso 1 1 calc R U . A 1
H1C H 0.605089 0.663629 0.653898 0.094 Uiso 1 1 calc R U . A 1
C2 C 0.52207(14) 0.6519(3) 0.4129(2) 0.0722(9) Uani 1 1 d . . . . .
H2A H 0.507842 0.571266 0.441909 0.108 Uiso 1 1 calc R U . A 1
H2B H 0.521614 0.634114 0.343545 0.108 Uiso 1 1 calc R U . A 1
H2C H 0.484084 0.721851 0.411746 0.108 Uiso 1 1 calc R U . A 1
Si2 Si 0.71337(3) 0.53632(4) 0.49803(3) 0.02967(17) Uani 0.853(3) 1 d . . P A 1
Ge2 Ge 0.71337(3) 0.53632(4) 0.49803(3) 0.02967(17) Uani 0.147(3) 1 d . . P A 2
C3 C 0.69089(15) 0.3880(2) 0.5676(2) 0.0529(7) Uani 1 1 d . . . . .
H3A H 0.638436 0.354143 0.530258 0.079 Uiso 1 1 calc R U . A 1
H3B H 0.692615 0.414720 0.635983 0.079 Uiso 1 1 calc R U . A 1
H3C H 0.730011 0.318712 0.572548 0.079 Uiso 1 1 calc R U . A 1
C4 C 0.69851(17) 0.4849(3) 0.36159(18) 0.0612(7) Uani 1 1 d . . . . .
H4A H 0.735865 0.414702 0.360874 0.092 Uiso 1 1 calc R U . A 1
H4B H 0.707237 0.561264 0.323231 0.092 Uiso 1 1 calc R U . A 1
H4C H 0.644756 0.452286 0.330382 0.092 Uiso 1 1 calc R U . A 1
Si3 Si 0.84441(2) 0.59889(4) 0.57780(3) 0.03117(16) Uani 0.831(3) 1 d . . P A 1
Ge3 Ge 0.84441(2) 0.59889(4) 0.57780(3) 0.03117(16) Uani 0.169(3) 1 d . . P A 2
C5 C 0.86174(15) 0.6230(2) 0.71881(17) 0.0534(7) Uani 1 1 d . . . . .
H5A H 0.916773 0.647082 0.752892 0.080 Uiso 1 1 calc R U . A 1
H5B H 0.849853 0.540554 0.747899 0.080 Uiso 1 1 calc R U . A 1
H5C H 0.827538 0.693655 0.728327 0.080 Uiso 1 1 calc R U . A 1
C6 C 0.91203(15) 0.4591(2) 0.5651(3) 0.0632(8) Uani 1 1 d . . . . .
H6A H 0.901589 0.438776 0.493078 0.095 Uiso 1 1 calc R U . A 1
H6B H 0.902264 0.380230 0.600149 0.095 Uiso 1 1 calc R U . A 1
H6C H 0.966912 0.486509 0.595526 0.095 Uiso 1 1 calc R U . A 1


_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 C1 1.896(3) . ?
Si1 C2 1.898(2) . ?
Si1 Si2 2.3456(6) . ?
Si1 Si3 2.3490(6) 7_666 ?
Ge1 C1 1.896(3) . ?
Ge1 C2 1.898(2) . ?
Ge1 Ge2 2.3456(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
Si2 C3 1.899(2) . ?
Si2 C4 1.903(2) . ?
Si2 Si3 2.3441(6) . ?
Ge2 C3 1.899(2) . ?
Ge2 C4 1.903(2) . ?
Ge2 Ge3 2.3441(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
Si3 C5 1.901(2) . ?
Si3 C6 1.911(2) . ?
Ge3 C5 1.901(2) . ?
Ge3 C6 1.911(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Si1 C2 107.70(14) . . ?
C1 Si1 Si2 110.55(8) . . ?
C2 Si1 Si2 108.79(10) . . ?
C1 Si1 Si3 109.61(9) . 7_666 ?
C2 Si1 Si3 108.41(8) . 7_666 ?
Si2 Si1 Si3 111.67(2) . 7_666 ?
C1 Ge1 C2 107.70(14) . . ?
C1 Ge1 Ge2 110.55(8) . . ?
C2 Ge1 Ge2 108.79(10) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 Si2 C4 108.03(12) . . ?
C3 Si2 Si3 108.64(8) . . ?
C4 Si2 Si3 109.92(9) . . ?
C3 Si2 Si1 109.74(8) . . ?
C4 Si2 Si1 107.51(9) . . ?
Si3 Si2 Si1 112.89(2) . . ?
C3 Ge2 C4 108.03(12) . . ?
C3 Ge2 Ge3 108.64(8) . . ?
C4 Ge2 Ge3 109.92(9) . . ?
C3 Ge2 Ge1 109.74(8) . . ?
C4 Ge2 Ge1 107.51(9) . . ?
Ge3 Ge2 Ge1 112.89(2) . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 Si3 C6 107.12(13) . . ?
C5 Si3 Si2 109.06(8) . . ?
C6 Si3 Si2 109.23(9) . . ?
C5 Si3 Si1 110.37(8) . 7_666 ?
C6 Si3 Si1 109.30(9) . 7_666 ?
Si2 Si3 Si1 111.64(2) . 7_666 ?
C5 Ge3 C6 107.12(13) . . ?
C5 Ge3 Ge2 109.06(8) . . ?
C6 Ge3 Ge2 109.23(9) . . ?
Si3 C5 H5A 109.5 . . ?
Si3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si3 C6 H6A 109.5 . . ?
Si3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?


_refine_diff_density_max         0.311
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.053



_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_wa3298
_database_code_depnum_ccdc_archive 'CCDC 2217224'
loop_
_audit_author_name
_audit_author_address
'Alexander Virovets'
;Goethe University of Frankfurt
Germany
;
_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2022-12-13 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         '(C2 H6 Ge1 Si5 Cl10)0.917 (Si6 Cl12)0.083'
_chemical_formula_sum            'C1.84 H5.51 Cl10.16 Ge0.92 Si5.08'
_chemical_formula_weight         597.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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

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

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

_cell_length_a                   17.6683(16)
_cell_length_b                   9.7739(6)
_cell_length_c                   13.5067(11)
_cell_angle_alpha                90
_cell_angle_beta                 109.595(10)
_cell_angle_gamma                90
_cell_volume                     2197.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1598
_cell_measurement_theta_min      4.5470
_cell_measurement_theta_max      26.2720

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_F_000             1159
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.778
_shelx_estimated_absorpt_T_min   0.732
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_T_min  0.55492
_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            6227
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.057
_diffrn_reflns_theta_max         26.391
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2245
_reflns_number_gt                1744
_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    ?
_computing_publication_material  ?

_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)+(0.0233P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2245
_refine_ls_number_parameters     85
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0768
_refine_ls_wR_factor_gt          0.0708
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
Si1 Si 0.35065(4) 0.09332(5) 0.08602(4) 0.0285(2) Uani 0.7762(19) 1 d . . P A 1
Cl1 Cl 0.36508(7) 0.13066(10) 0.23772(7) 0.0512(3) Uani 0.7762(19) 1 d . . P A
1
Cl2 Cl 0.42299(7) -0.05747(10) 0.07116(10) 0.0596(4) Uani 0.7762(19) 1 d . . P
A 1
Si2 Si 0.21480(4) 0.02855(6) 0.00227(5) 0.0275(2) Uani 0.9053(17) 1 d . . P A 1
Cl3 Cl 0.19240(6) -0.13339(8) 0.08167(7) 0.0489(3) Uani 0.9053(17) 1 d . . P A
1
Cl4 Cl 0.20071(7) -0.02227(10) -0.14841(6) 0.0572(3) Uani 0.9053(17) 1 d . . P
A 1
Si3 Si 0.37976(4) 0.29696(6) 0.00815(5) 0.0314(2) Uani 0.8600(17) 1 d . . P A 1
Cl5 Cl 0.37819(8) 0.24894(11) -0.13795(8) 0.0629(4) Uani 0.8600(17) 1 d . . P A
1
Cl6 Cl 0.48876(6) 0.36804(12) 0.09699(9) 0.0672(4) Uani 0.8600(17) 1 d . . P A
1
Ge1S Ge 0.35065(4) 0.09332(5) 0.08602(4) 0.0285(2) Uani 0.2238(19) 1 d . . P A
2
C1 C 0.36508(7) 0.13066(10) 0.23772(7) 0.0512(3) Uani 0.2238(19) 1 d . . P A 2
H1A H 0.338215 0.216629 0.243198 0.077 Uiso 0.2238(19) 1 calc R U P A 2
H1B H 0.422499 0.137905 0.278058 0.077 Uiso 0.2238(19) 1 calc R U P A 2
H1C H 0.341549 0.055625 0.265813 0.077 Uiso 0.2238(19) 1 calc R U P A 2
C2 C 0.42299(7) -0.05747(10) 0.07116(10) 0.0596(4) Uani 0.2238(19) 1 d . . P A
2
H2A H 0.423054 -0.131646 0.120010 0.089 Uiso 0.2238(19) 1 calc R U P A 2
H2B H 0.477707 -0.022119 0.087236 0.089 Uiso 0.2238(19) 1 calc R U P A 2
H2C H 0.403571 -0.092375 -0.001029 0.089 Uiso 0.2238(19) 1 calc R U P A 2
Ge2S Ge 0.21480(4) 0.02855(6) 0.00227(5) 0.0275(2) Uani 0.0947(17) 1 d . . P A
2
C3 C 0.19240(6) -0.13339(8) 0.08167(7) 0.0489(3) Uani 0.0947(17) 1 d . . P A 2
H3A H 0.243333 -0.174784 0.124697 0.073 Uiso 0.0947(17) 1 calc R U P A 2
H3B H 0.160350 -0.201175 0.031584 0.073 Uiso 0.0947(17) 1 calc R U P A 2
H3C H 0.162688 -0.102605 0.127175 0.073 Uiso 0.0947(17) 1 calc R U P A 2
C4 C 0.20071(7) -0.02227(10) -0.14841(6) 0.0572(3) Uani 0.0947(17) 1 d . . P A
2
H4A H 0.211879 0.057734 -0.185019 0.086 Uiso 0.0947(17) 1 calc R U P A 2
H4B H 0.145417 -0.052962 -0.183952 0.086 Uiso 0.0947(17) 1 calc R U P A 2
H4C H 0.238039 -0.096153 -0.149074 0.086 Uiso 0.0947(17) 1 calc R U P A 2
Ge3S Ge 0.37976(4) 0.29696(6) 0.00815(5) 0.0314(2) Uani 0.1400(17) 1 d . . P A
2
C5 C 0.37819(8) 0.24894(11) -0.13795(8) 0.0629(4) Uani 0.1400(17) 1 d . . P A 2
H5A H 0.357310 0.155927 -0.155559 0.094 Uiso 0.1400(17) 1 calc R U P A 2
H5B H 0.432881 0.253977 -0.140599 0.094 Uiso 0.1400(17) 1 calc R U P A 2
H5C H 0.343632 0.313628 -0.188604 0.094 Uiso 0.1400(17) 1 calc R U P A 2
C6 C 0.48876(6) 0.36804(12) 0.09699(9) 0.0672(4) Uani 0.1400(17) 1 d . . P A 2
H6A H 0.488021 0.390591 0.167358 0.101 Uiso 0.1400(17) 1 calc R U P A 2
H6B H 0.501628 0.450278 0.064278 0.101 Uiso 0.1400(17) 1 calc R U P A 2
H6C H 0.529503 0.297727 0.102434 0.101 Uiso 0.1400(17) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 Cl2 2.0045(12) . ?
Si1 Cl1 2.0115(11) . ?
Si1 Si2 2.3708(10) . ?
Si1 Si3 2.3865(8) . ?
Si2 Cl3 2.0239(11) . ?
Si2 Cl4 2.0274(11) . ?
Si2 Si3 2.3585(10) 7 ?
Si3 Cl5 2.0195(12) . ?
Si3 Cl6 2.0202(12) . ?
Ge1S C2 2.0045(12) . ?
Ge1S C1 2.0115(11) . ?
Ge1S Ge2S 2.3708(10) . ?
Ge1S Ge3S 2.3865(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
Ge2S C3 2.0239(11) . ?
Ge2S C4 2.0274(11) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
Ge3S C5 2.0195(12) . ?
Ge3S C6 2.0202(12) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 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
Cl2 Si1 Cl1 111.60(6) . . ?
Cl2 Si1 Si2 109.48(5) . . ?
Cl1 Si1 Si2 107.26(5) . . ?
Cl2 Si1 Si3 109.28(5) . . ?
Cl1 Si1 Si3 108.98(4) . . ?
Si2 Si1 Si3 110.23(3) . . ?
Cl3 Si2 Cl4 111.12(5) . . ?
Cl3 Si2 Si3 109.67(5) . 7 ?
Cl4 Si2 Si3 105.74(4) . 7 ?
Cl3 Si2 Si1 107.61(4) . . ?
Cl4 Si2 Si1 107.95(5) . . ?
Si3 Si2 Si1 114.77(3) 7 . ?
Cl5 Si3 Cl6 111.00(7) . . ?
Cl5 Si3 Si2 109.42(4) . 7 ?
Cl6 Si3 Si2 107.57(5) . 7 ?
Cl5 Si3 Si1 107.61(4) . . ?
Cl6 Si3 Si1 109.17(4) . . ?
Si2 Si3 Si1 112.11(4) 7 . ?
C2 Ge1S C1 111.60(6) . . ?
C2 Ge1S Ge2S 109.48(5) . . ?
C1 Ge1S Ge2S 107.26(5) . . ?
C2 Ge1S Ge3S 109.28(5) . . ?
C1 Ge1S Ge3S 108.98(4) . . ?
Ge2S Ge1S Ge3S 110.23(3) . . ?
Ge1S C1 H1A 109.5 . . ?
Ge1S C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Ge1S C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Ge1S C2 H2A 109.5 . . ?
Ge1S C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Ge1S C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 Ge2S C4 111.12(5) . . ?
C3 Ge2S Ge1S 107.61(4) . . ?
C4 Ge2S Ge1S 107.95(5) . . ?
Ge2S C3 H3A 109.5 . . ?
Ge2S C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Ge2S C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Ge2S C4 H4A 109.5 . . ?
Ge2S C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Ge2S C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 Ge3S C6 111.00(7) . . ?
C5 Ge3S Ge1S 107.61(4) . . ?
C6 Ge3S Ge1S 109.17(4) . . ?
Ge3S C5 H5A 109.5 . . ?
Ge3S C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Ge3S C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Ge3S C6 H6A 109.5 . . ?
Ge3S C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Ge3S C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?


_refine_diff_density_max         0.389
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.077


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
