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#$Date: 2023-05-05 03:10:39 +0300 (Fri, 05 May 2023) $
#$Revision: 283040 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/10/7131098.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7131098
loop_
_publ_author_name
'Köstler, Benedikt'
'Bae, Hyunwoo'
'Gilmer, Jannik'
'Virovets, Alexander'
'Lerner, Hans-Wolfram'
'Albert, Philipp'
'Fantuzzi, Felipe'
'Wagner, Matthias'
_publ_section_title
;
 Dope it with germanium: selective access to functionalized
 Si₅Ge heterocycles.
;
_journal_issue                   6
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              716
_journal_page_last               719
_journal_paper_doi               10.1039/d2cc06060d
_journal_volume                  59
_journal_year                    2023
_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
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-11-03 deposited with the CCDC.	2022-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.116(5)
_cell_angle_beta                 108.521(6)
_cell_angle_gamma                111.813(5)
_cell_formula_units_Z            1
_cell_length_a                   11.2040(6)
_cell_length_b                   11.7302(6)
_cell_length_c                   12.2936(8)
_cell_measurement_reflns_used    7014
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.3300
_cell_measurement_theta_min      4.4220
_cell_volume                     1409.03(16)
_computing_cell_refinement       'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'CrysAlisPro 1.171.42.43a (Rigaku OD, 2022)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (G. M. Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'image plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE image plate (34 cm diameter)'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14828
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.393
_diffrn_reflns_theta_min         4.032
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    1.245
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58513
_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.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       prism
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         5733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0388P)²+0.2981P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0860
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4998
_reflns_number_total             5733
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc06060d3.cif
_cod_data_source_block           wa3300
_cod_depositor_comments
'Adding full bibliography for 7131098--7131100.cif.'
_cod_original_cell_volume        1409.03(15)
_cod_database_code               7131098
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.642
_shelx_estimated_absorpt_t_max   0.865
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 . . .
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'
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_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_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
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) . . . . ?
