# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_ed044x
_database_code_depnum_ccdc_archive 'CCDC 1891726'
loop_
_audit_author_name
_audit_author_address
'Eike Dornsiepen'
;Philipps-Universit?t Marburg
Germany
;
_audit_update_record             
;
2019-01-18 deposited with the CCDC.	2019-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H22 Cl2 Ge2 O2 S2 Sn0'
_chemical_formula_weight         478.49

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Sn Sn -0.6537 1.4246 '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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.6877(2)
_cell_length_b                   8.3778(3)
_cell_length_c                   14.7178(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.275(2)
_cell_angle_gamma                90
_cell_volume                     945.28(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21343
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      30.94

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_F_000             480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    3.681
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.3167
_exptl_absorpt_correction_T_max  0.8295
_exptl_absorpt_process_details   X-Shape
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21585
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.776
_diffrn_reflns_theta_max         30.502
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2873
_reflns_number_gt                2545
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0236P)²+0.1538P] 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         2873
_refine_ls_number_parameters     99
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0478
_refine_ls_wR_factor_gt          0.0456
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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
C1 C 0.56414(19) 0.24748(16) 0.65906(9) 0.0200(3) Uani 1 1 d . . . . .
Ge1 Ge 0.43865(2) 0.40503(2) 0.57852(2) 0.01693(5) Uani 0.9856(8) 1 d . . P A 1
Ge2 Ge 0.5453(16) 0.3942(11) 0.5901(7) 0.016(3) Uiso 0.0144(8) 1 d . . P A 2
C2 C 0.5557(3) 0.08640(17) 0.61029(11) 0.0299(3) Uani 1 1 d . . . . .
H2A H 0.435993 0.056487 0.596922 0.045 Uiso 1 1 calc R U . . .
H2B H 0.613350 0.007020 0.648751 0.045 Uiso 1 1 calc R U . . .
H2C H 0.612501 0.094463 0.554549 0.045 Uiso 1 1 calc R U . . .
C3 C 0.7535(2) 0.3059(2) 0.67186(11) 0.0284(3) Uani 1 1 d . . . . .
H3A H 0.800444 0.315595 0.613458 0.043 Uiso 1 1 calc R U . . .
H3B H 0.821772 0.230730 0.708567 0.043 Uiso 1 1 calc R U . . .
H3C H 0.756914 0.408016 0.701562 0.043 Uiso 1 1 calc R U . . .
C6 C 0.4308(3) 0.3903(2) 0.89450(11) 0.0355(4) Uani 1 1 d . . . . .
H6A H 0.407024 0.496769 0.914237 0.053 Uiso 1 1 calc R U . . .
H6B H 0.538420 0.353705 0.924762 0.053 Uiso 1 1 calc R U . . .
H6C H 0.337674 0.320785 0.909176 0.053 Uiso 1 1 calc R U . . .
Cl1 Cl 0.16046(5) 0.38134(5) 0.58881(3) 0.03143(9) Uani 1 1 d . . . . .
S1 S 0.52270(5) 0.65570(4) 0.56823(2) 0.02308(8) Uani 1 1 d . . . . .
C4 C 0.4806(2) 0.23253(17) 0.74964(10) 0.0249(3) Uani 1 1 d . . . . .
H4A H 0.371429 0.174929 0.739451 0.030 Uiso 1 1 calc R U . . .
H4B H 0.556845 0.169759 0.791200 0.030 Uiso 1 1 calc R U . . .
C5 C 0.4454(2) 0.38968(17) 0.79398(10) 0.0224(3) Uani 1 1 d . . . . .
O1 O 0.42683(15) 0.51021(12) 0.74809(7) 0.0262(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C4 1.527(2) . ?
C1 C2 1.5277(19) . ?
C1 C3 1.534(2) . ?
C1 Ge2 1.594(10) . ?
C1 Ge1 1.9768(14) . ?
Ge1 Cl1 2.1644(4) . ?
Ge1 S1 2.2057(4) . ?
Ge1 S1 2.2600(4) 3_666 ?
Ge2 S1 2.219(10) . ?
Ge2 S1 2.386(10) 3_666 ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C6 C5 1.492(2) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C4 C5 1.503(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 O1 1.2173(18) . ?

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
C4 C1 C2 109.38(12) . . ?
C4 C1 C3 112.08(12) . . ?
C2 C1 C3 110.25(13) . . ?
C4 C1 Ge2 126.5(4) . . ?
C2 C1 Ge2 112.5(4) . . ?
C3 C1 Ge2 82.7(4) . . ?
C4 C1 Ge1 111.10(10) . . ?
C2 C1 Ge1 107.84(10) . . ?
C3 C1 Ge1 106.07(10) . . ?
C1 Ge1 Cl1 109.72(5) . . ?
C1 Ge1 S1 122.99(4) . . ?
Cl1 Ge1 S1 112.839(17) . . ?
C1 Ge1 S1 109.25(4) . 3_666 ?
Cl1 Ge1 S1 104.315(17) . 3_666 ?
S1 Ge1 S1 95.089(13) . 3_666 ?
C1 Ge2 S1 148.9(6) . . ?
C1 Ge2 S1 119.3(5) . 3_666 ?
S1 Ge2 S1 91.3(4) . 3_666 ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Ge1 S1 Ge1 84.911(13) . 3_666 ?
Ge1 S1 Ge2 81.7(2) . 3_666 ?
Ge1 S1 Ge2 20.3(3) 3_666 3_666 ?
C5 C4 C1 114.09(12) . . ?
C5 C4 H4A 108.7 . . ?
C1 C4 H4A 108.7 . . ?
C5 C4 H4B 108.7 . . ?
C1 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
O1 C5 C6 122.20(14) . . ?
O1 C5 C4 120.21(13) . . ?
C6 C5 C4 117.57(13) . . ?

_refine_diff_density_max         0.489
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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_platon_tw
_database_code_depnum_ccdc_archive 'CCDC 1891728'
loop_
_audit_author_name
_audit_author_address
'Eike Dornsiepen'
;Philipps-Universit?t Marburg
Germany
;
_audit_update_record             
;
2019-01-18 deposited with the CCDC.	2019-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H22 Cl2 Ge2 O2 Te2'
_chemical_formula_weight         669.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.2073(3)
_cell_length_b                   11.4851(4)
_cell_length_c                   10.9961(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.500(3)
_cell_angle_gamma                90
_cell_volume                     1003.50(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    24895
_cell_measurement_theta_min      3.85
_cell_measurement_theta_max      75.27

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.216
_exptl_crystal_F_000             624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_rad          0.094
_exptl_absorpt_coefficient_mu    28.612
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_correction_T_min  0.0000
_exptl_absorpt_correction_T_max  0.2519
_exptl_absorpt_process_details   'STOE LANA'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2037
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         5.666
_diffrn_reflns_theta_max         74.860
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2037
_reflns_number_gt                1846
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1091P)²+1.6360P] 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         2037
_refine_ls_number_parameters     95
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1608
_refine_ls_wR_factor_gt          0.1492
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_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
Te1 Te 0.72515(6) 0.43465(4) 0.53993(4) 0.0451(2) Uani 1 1 d . . . . .
C1 C 0.5882(9) 0.6891(7) 0.2915(8) 0.0464(16) Uani 1 1 d . . . . .
O1 O 0.8259(7) 0.5108(5) 0.2882(5) 0.0514(13) Uani 1 1 d . . . . .
Cl1 Cl 0.4330(3) 0.42397(18) 0.1938(2) 0.0527(5) Uani 1 1 d . . . . .
Ge1 Ge 0.52441(10) 0.53833(8) 0.35784(8) 0.0431(3) Uani 1 1 d . . . . .
C6 C 0.9370(11) 0.5960(9) 0.1299(9) 0.058(2) Uani 1 1 d . . . . .
H6A H 0.878891 0.597425 0.042509 0.086 Uiso 1 1 calc R U . . .
H6B H 1.013413 0.531264 0.145755 0.086 Uiso 1 1 calc R U . . .
H6C H 0.998868 0.667144 0.151569 0.086 Uiso 1 1 calc R U . . .
C5 C 0.8119(9) 0.5838(7) 0.2077(8) 0.0452(16) Uani 1 1 d . . . . .
C4 C 0.6692(10) 0.6698(7) 0.1824(7) 0.0483(16) Uani 1 1 d . . . . .
H4A H 0.583171 0.643174 0.110270 0.058 Uiso 1 1 calc R U . . .
H4B H 0.710560 0.743965 0.160393 0.058 Uiso 1 1 calc R U . . .
C3 C 0.7029(10) 0.7526(7) 0.4013(8) 0.0495(17) Uani 1 1 d . . . . .
H3A H 0.738460 0.824999 0.372547 0.074 Uiso 1 1 calc R U . . .
H3B H 0.799727 0.705333 0.436374 0.074 Uiso 1 1 calc R U . . .
H3C H 0.643129 0.767749 0.464295 0.074 Uiso 1 1 calc R U . . .
C2 C 0.4226(11) 0.7576(8) 0.2427(9) 0.0541(19) Uani 1 1 d . . . . .
H2A H 0.447140 0.832609 0.213194 0.081 Uiso 1 1 calc R U . . .
H2B H 0.367723 0.767224 0.309563 0.081 Uiso 1 1 calc R U . . .
H2C H 0.349985 0.715369 0.174995 0.081 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
Te1 Ge1 2.5475(10) . ?
Te1 Ge1 2.5901(10) 3_666 ?
C1 C3 1.519(11) . ?
C1 C4 1.526(11) . ?
C1 C2 1.546(11) . ?
C1 Ge1 1.999(8) . ?
O1 C5 1.204(10) . ?
Cl1 Ge1 2.205(2) . ?
C6 C5 1.498(12) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C5 C4 1.504(11) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ge1 Te1 Ge1 81.90(3) . 3_666 ?
C3 C1 C4 112.9(6) . . ?
C3 C1 C2 110.3(7) . . ?
C4 C1 C2 108.6(6) . . ?
C3 C1 Ge1 107.0(5) . . ?
C4 C1 Ge1 111.5(6) . . ?
C2 C1 Ge1 106.2(5) . . ?
C1 Ge1 Cl1 106.5(2) . . ?
C1 Ge1 Te1 121.0(2) . . ?
Cl1 Ge1 Te1 112.65(7) . . ?
C1 Ge1 Te1 111.3(2) . 3_666 ?
Cl1 Ge1 Te1 106.40(7) . 3_666 ?
Te1 Ge1 Te1 98.10(3) . 3_666 ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 C5 C6 122.2(8) . . ?
O1 C5 C4 121.3(7) . . ?
C6 C5 C4 116.5(7) . . ?
C5 C4 C1 115.0(7) . . ?
C5 C4 H4A 108.5 . . ?
C1 C4 H4A 108.5 . . ?
C5 C4 H4B 108.5 . . ?
C1 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

_refine_diff_density_max         2.097
_refine_diff_density_min         -1.273
_refine_diff_density_rms         0.209

####################################################################### 
# 
# 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_ed043x
_database_code_depnum_ccdc_archive 'CCDC 1891727'
loop_
_audit_author_name
_audit_author_address
'Eike Dornsiepen'
;Philipps-Universit?t Marburg
Germany
;
_audit_update_record             
;
2019-01-18 deposited with the CCDC.	2019-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H22 Cl2 Ge2 O2 Se2'
_chemical_formula_weight         572.29

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.1795(5)
_cell_length_b                   11.2847(6)
_cell_length_c                   10.6812(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.226(5)
_cell_angle_gamma                90
_cell_volume                     955.67(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7351
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      27.20

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_F_000             552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    7.231
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.2254
_exptl_absorpt_correction_T_max  0.3910
_exptl_absorpt_process_details   X-Shape
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7041
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.670
_diffrn_reflns_theta_max         26.731
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2019
_reflns_number_gt                1838
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0318P)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         2019
_refine_ls_number_parameters     94
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0236
_refine_ls_wR_factor_ref         0.0557
_refine_ls_wR_factor_gt          0.0544
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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
C1 C 0.4089(3) 0.3078(2) 0.6992(2) 0.0216(5) Uani 1 1 d . . . . .
C2 C 0.2888(3) 0.2464(2) 0.5855(3) 0.0249(5) Uani 1 1 d . . . . .
H00A H 0.188153 0.292916 0.557604 0.037 Uiso 1 1 calc R U . . .
H00B H 0.260073 0.169397 0.611899 0.037 Uiso 1 1 calc R U . . .
H00C H 0.342666 0.238208 0.515651 0.037 Uiso 1 1 calc R U . . .
C3 C 0.5723(3) 0.2379(2) 0.7447(3) 0.0266(5) Uani 1 1 d . . . . .
H00D H 0.618958 0.221601 0.672385 0.040 Uiso 1 1 calc R U . . .
H00E H 0.549396 0.164648 0.782803 0.040 Uiso 1 1 calc R U . . .
H00F H 0.651450 0.283513 0.807655 0.040 Uiso 1 1 calc R U . . .
C4 C 0.3255(3) 0.3252(2) 0.8109(3) 0.0243(5) Uani 1 1 d . . . . .
H00G H 0.282774 0.249370 0.831570 0.029 Uiso 1 1 calc R U . . .
H00H H 0.410619 0.351032 0.886230 0.029 Uiso 1 1 calc R U . . .
C5 C 0.1829(3) 0.4136(2) 0.7848(3) 0.0230(5) Uani 1 1 d . . . . .
C6 C 0.0535(3) 0.4016(3) 0.8621(3) 0.0330(6) Uani 1 1 d . . . . .
H00I H -0.026224 0.465376 0.840888 0.050 Uiso 1 1 calc R U . . .
H00J H 0.108202 0.404531 0.952511 0.050 Uiso 1 1 calc R U . . .
H00K H -0.004262 0.327339 0.842347 0.050 Uiso 1 1 calc R U . . .
O1 O 0.1769(2) 0.49138(15) 0.70567(18) 0.0265(4) Uani 1 1 d . . . . .
Ge1 Ge 0.46996(3) 0.46202(2) 0.63390(3) 0.02022(9) Uani 1 1 d . . . . .
Se1 Se 0.29714(3) 0.56423(2) 0.46106(2) 0.02384(9) Uani 1 1 d . . . . .
Cl1 Cl 0.56586(8) 0.57554(6) 0.80289(7) 0.02893(15) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C4 1.525(3) . ?
C1 C3 1.525(3) . ?
C1 C2 1.528(4) . ?
C1 Ge1 1.984(2) . ?
C2 H00A 0.9600 . ?
C2 H00B 0.9600 . ?
C2 H00C 0.9600 . ?
C3 H00D 0.9600 . ?
C3 H00E 0.9600 . ?
C3 H00F 0.9600 . ?
C4 C5 1.508(3) . ?
C4 H00G 0.9700 . ?
C4 H00H 0.9700 . ?
C5 O1 1.212(3) . ?
C5 C6 1.500(3) . ?
C6 H00I 0.9600 . ?
C6 H00J 0.9600 . ?
C6 H00K 0.9600 . ?
Ge1 Cl1 2.1951(7) . ?
Ge1 Se1 2.3354(4) . ?
Ge1 Se1 2.3866(3) 3_666 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 C1 C3 110.0(2) . . ?
C4 C1 C2 110.9(2) . . ?
C3 C1 C2 111.1(2) . . ?
C4 C1 Ge1 111.23(16) . . ?
C3 C1 Ge1 106.79(16) . . ?
C2 C1 Ge1 106.67(16) . . ?
C1 C2 H00A 109.5 . . ?
C1 C2 H00B 109.5 . . ?
H00A C2 H00B 109.5 . . ?
C1 C2 H00C 109.5 . . ?
H00A C2 H00C 109.5 . . ?
H00B C2 H00C 109.5 . . ?
C1 C3 H00D 109.5 . . ?
C1 C3 H00E 109.5 . . ?
H00D C3 H00E 109.5 . . ?
C1 C3 H00F 109.5 . . ?
H00D C3 H00F 109.5 . . ?
H00E C3 H00F 109.5 . . ?
C5 C4 C1 114.5(2) . . ?
C5 C4 H00G 108.6 . . ?
C1 C4 H00G 108.6 . . ?
C5 C4 H00H 108.6 . . ?
C1 C4 H00H 108.6 . . ?
H00G C4 H00H 107.6 . . ?
O1 C5 C6 122.4(2) . . ?
O1 C5 C4 120.4(2) . . ?
C6 C5 C4 117.2(2) . . ?
C5 C6 H00I 109.5 . . ?
C5 C6 H00J 109.5 . . ?
H00I C6 H00J 109.5 . . ?
C5 C6 H00K 109.5 . . ?
H00I C6 H00K 109.5 . . ?
H00J C6 H00K 109.5 . . ?
C1 Ge1 Cl1 107.02(8) . . ?
C1 Ge1 Se1 123.73(7) . . ?
Cl1 Ge1 Se1 112.73(2) . . ?
C1 Ge1 Se1 109.70(7) . 3_666 ?
Cl1 Ge1 Se1 105.11(2) . 3_666 ?
Se1 Ge1 Se1 96.696(13) . 3_666 ?
Ge1 Se1 Ge1 83.304(13) . 3_666 ?

_refine_diff_density_max         0.500
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.089

