#------------------------------------------------------------------------------
#$Date: 2023-05-02 01:53:52 +0300 (Tue, 02 May 2023) $
#$Revision: 282935 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/29/7712910.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_7712910
loop_
_publ_author_name
'Lentz, Nicolas'
'Sodreau, Alexandre'
'Acuña, Alejandra'
'Ladeira, Sonia'
'Maerten, Eddy'
'Sotiropoulos, Jean-Marc'
'Rojas, Rene S.'
'Madec, David'
_publ_section_title
;
 Synthesis and Structures of Homoleptic Germylenes and Stannylenes with
 Sulfonimidamide Ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01072D
_journal_year                    2023
_chemical_formula_moiety         'C36 H46 Ge N4 O2 S2, C6 H6'
_chemical_formula_sum            'C42 H52 Ge N4 O2 S2'
_chemical_formula_weight         781.61
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2023-04-07 deposited with the CCDC.	2023-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.717(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4414(5)
_cell_length_b                   7.9913(3)
_cell_length_c                   33.5748(10)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      31.45
_cell_measurement_theta_min      2.62
_cell_volume                     4129.0(2)
_computing_cell_refinement       SAINT
_computing_data_collection       APEX2
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker Kappa APEX II Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            113581
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.99
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         38.427
_diffrn_reflns_theta_min         1.323
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  0.7475
_exptl_absorpt_correction_T_min  0.6706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         22870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.094
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0438P)²+1.3197P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1174
_reflns_Friedel_coverage         0
_reflns_number_gt                14349
_reflns_number_total             22870
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01072d2.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7712910
_shelx_shelxl_version_number     2018/3
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.54186(10) 0.3796(3) 0.32760(5) 0.0435(4) Uani 1 1 d . . . . .
H1 H 0.493138 0.348816 0.344048 0.052 Uiso 1 1 calc R U . . .
C2 C 0.51320(13) 0.5288(4) 0.30173(7) 0.0754(8) Uani 1 1 d . . . . .
H2A H 0.497486 0.621553 0.318812 0.113 Uiso 1 1 calc R U . . .
H2B H 0.462749 0.497466 0.283644 0.113 Uiso 1 1 calc R U . . .
H2C H 0.560875 0.563536 0.286038 0.113 Uiso 1 1 calc R U . . .
C3 C 0.56397(13) 0.2271(4) 0.30320(6) 0.0709(7) Uani 1 1 d . . . . .
H3A H 0.610923 0.255391 0.286439 0.106 Uiso 1 1 calc R U . . .
H3B H 0.512501 0.192389 0.286176 0.106 Uiso 1 1 calc R U . . .
H3C H 0.582708 0.135372 0.32127 0.106 Uiso 1 1 calc R U . . .
C4 C 0.54041(8) 0.34804(18) 0.42228(4) 0.0285(2) Uani 1 1 d . . . . .
C5 C 0.54974(10) 0.17789(19) 0.41478(5) 0.0370(3) Uani 1 1 d . . . . .
H5 H 0.588284 0.141161 0.395939 0.044 Uiso 1 1 calc R U . . .
C6 C 0.50255(11) 0.0623(2) 0.43491(5) 0.0449(4) Uani 1 1 d . . . . .
H6 H 0.508507 -0.053969 0.429893 0.054 Uiso 1 1 calc R U . . .
C7 C 0.44670(10) 0.1172(3) 0.46236(5) 0.0455(4) Uani 1 1 d . . . . .
H7 H 0.414061 0.038181 0.476047 0.055 Uiso 1 1 calc R U . . .
C8 C 0.43803(10) 0.2851(3) 0.46998(5) 0.0436(4) Uani 1 1 d . . . . .
H8 H 0.400097 0.32118 0.489149 0.052 Uiso 1 1 calc R U . . .
C9 C 0.48446(9) 0.4025(2) 0.44979(4) 0.0352(3) Uani 1 1 d . . . . .
H9 H 0.477903 0.518649 0.454803 0.042 Uiso 1 1 calc R U . . .
C10 C 0.73097(8) 0.55306(16) 0.45240(4) 0.0252(2) Uani 1 1 d . . . . .
C11 C 0.73926(9) 0.45163(17) 0.48651(4) 0.0287(2) Uani 1 1 d . . . . .
C12 C 0.76912(9) 0.52363(19) 0.52305(4) 0.0329(3) Uani 1 1 d . . . . .
H12 H 0.775364 0.454975 0.546209 0.039 Uiso 1 1 calc R U . . .
C13 C 0.78988(9) 0.69203(19) 0.52655(4) 0.0343(3) Uani 1 1 d . . . . .
C14 C 0.78332(9) 0.78814(19) 0.49218(5) 0.0351(3) Uani 1 1 d . . . . .
H14 H 0.798681 0.90315 0.49405 0.042 Uiso 1 1 calc R U . . .
C15 C 0.75498(9) 0.72247(18) 0.45488(4) 0.0297(2) Uani 1 1 d . . . . .
C16 C 0.71755(12) 0.2678(2) 0.48544(5) 0.0408(3) Uani 1 1 d . . . . .
H16A H 0.656126 0.252641 0.489922 0.061 Uiso 1 1 calc R U . . .
H16B H 0.753772 0.209564 0.506409 0.061 Uiso 1 1 calc R U . . .
H16C H 0.728627 0.221686 0.459297 0.061 Uiso 1 1 calc R U . . .
C17 C 0.81693(12) 0.7679(3) 0.56682(5) 0.0496(4) Uani 1 1 d . . . . .
H17A H 0.765506 0.81024 0.578821 0.074 Uiso 1 1 calc R U . . .
H17B H 0.857493 0.860184 0.563514 0.074 Uiso 1 1 calc R U . . .
H17C H 0.845367 0.68238 0.58427 0.074 Uiso 1 1 calc R U . . .
C18 C 0.75416(12) 0.83139(19) 0.41833(5) 0.0411(3) Uani 1 1 d . . . . .
H18A H 0.777845 0.941791 0.42583 0.062 Uiso 1 1 calc R U . . .
H18B H 0.694342 0.843685 0.406492 0.062 Uiso 1 1 calc R U . . .
H18C H 0.789764 0.779676 0.398836 0.062 Uiso 1 1 calc R U . . .
C19 C 0.95945(10) 0.4334(3) 0.41796(5) 0.0472(4) Uani 1 1 d . . . . .
H19 H 1.010362 0.403192 0.402826 0.057 Uiso 1 1 calc R U . . .
C20 C 0.97931(13) 0.5971(4) 0.43941(6) 0.0706(7) Uani 1 1 d . . . . .
H20A H 0.98674 0.685547 0.419749 0.106 Uiso 1 1 calc R U . . .
H20B H 1.032886 0.585622 0.456975 0.106 Uiso 1 1 calc R U . . .
H20C H 0.931184 0.626318 0.455394 0.106 Uiso 1 1 calc R U . . .
C21 C 0.94402(14) 0.2911(4) 0.44682(6) 0.0705(7) Uani 1 1 d . . . . .
H21A H 0.893604 0.317568 0.461602 0.106 Uiso 1 1 calc R U . . .
H21B H 0.995468 0.27728 0.465646 0.106 Uiso 1 1 calc R U . . .
H21C H 0.933061 0.187186 0.43176 0.106 Uiso 1 1 calc R U . . .
C22 C 0.96535(8) 0.3603(2) 0.32431(4) 0.0319(3) Uani 1 1 d . . . . .
C23 C 0.96667(11) 0.1945(2) 0.33654(5) 0.0447(4) Uani 1 1 d . . . . .
H23 H 0.931454 0.158124 0.356777 0.054 Uiso 1 1 calc R U . . .
C24 C 1.02027(13) 0.0825(3) 0.31872(6) 0.0580(5) Uani 1 1 d . . . . .
H24 H 1.021966 -0.03154 0.32672 0.07 Uiso 1 1 calc R U . . .
C25 C 1.07122(12) 0.1370(3) 0.28930(7) 0.0662(7) Uani 1 1 d . . . . .
H25 H 1.108425 0.06025 0.277453 0.079 Uiso 1 1 calc R U . . .
C26 C 1.06862(12) 0.3005(3) 0.27706(6) 0.0625(6) Uani 1 1 d . . . . .
H26 H 1.102828 0.335578 0.256338 0.075 Uiso 1 1 calc R U . . .
C27 C 1.01641(10) 0.4148(3) 0.29472(5) 0.0435(4) Uani 1 1 d . . . . .
H27 H 1.015525 0.528893 0.286725 0.052 Uiso 1 1 calc R U . . .
C28 C 0.76490(7) 0.50099(16) 0.28852(4) 0.0241(2) Uani 1 1 d . . . . .
C29 C 0.76236(8) 0.37637(17) 0.25908(4) 0.0266(2) Uani 1 1 d . . . . .
C30 C 0.72763(9) 0.41576(19) 0.22052(4) 0.0312(3) Uani 1 1 d . . . . .
H30 H 0.724897 0.331282 0.200554 0.037 Uiso 1 1 calc R U . . .
C31 C 0.69702(9) 0.5746(2) 0.21054(4) 0.0342(3) Uani 1 1 d . . . . .
C32 C 0.69894(9) 0.69511(18) 0.24025(4) 0.0333(3) Uani 1 1 d . . . . .
H32 H 0.677466 0.803991 0.233768 0.04 Uiso 1 1 calc R U . . .
C33 C 0.73147(8) 0.66125(17) 0.27943(4) 0.0279(2) Uani 1 1 d . . . . .
C34 C 0.79500(11) 0.20137(18) 0.26712(5) 0.0373(3) Uani 1 1 d . . . . .
H34A H 0.856761 0.195356 0.26249 0.056 Uiso 1 1 calc R U . . .
H34B H 0.762099 0.123201 0.249195 0.056 Uiso 1 1 calc R U . . .
H34C H 0.787421 0.171472 0.294932 0.056 Uiso 1 1 calc R U . . .
C35 C 0.66274(13) 0.6148(3) 0.16820(5) 0.0538(5) Uani 1 1 d . . . . .
H35A H 0.634053 0.724219 0.167554 0.081 Uiso 1 1 calc R U . . .
H35B H 0.620866 0.528823 0.158542 0.081 Uiso 1 1 calc R U . . .
H35C H 0.711068 0.617273 0.151028 0.081 Uiso 1 1 calc R U . . .
C36 C 0.72616(11) 0.79232(19) 0.31122(5) 0.0374(3) Uani 1 1 d . . . . .
H36A H 0.692701 0.888183 0.300145 0.056 Uiso 1 1 calc R U . . .
H36B H 0.784894 0.82897 0.320592 0.056 Uiso 1 1 calc R U . . .
H36C H 0.697421 0.745304 0.333651 0.056 Uiso 1 1 calc R U . . .
C37 C 0.30976(14) 0.5694(3) 0.36744(8) 0.0675(6) Uani 1 1 d . . . . .
H37 H 0.352158 0.490481 0.360671 0.081 Uiso 1 1 calc R U . . .
C38 C 0.33440(12) 0.7029(3) 0.39131(7) 0.0577(5) Uani 1 1 d . . . . .
H38 H 0.393489 0.716636 0.401057 0.069 Uiso 1 1 calc R U . . .
C39 C 0.27334(12) 0.8163(2) 0.40099(6) 0.0497(4) Uani 1 1 d . . . . .
H39 H 0.289893 0.909075 0.417587 0.06 Uiso 1 1 calc R U . . .
C40 C 0.18757(12) 0.7960(2) 0.38669(6) 0.0497(4) Uani 1 1 d . . . . .
H40 H 0.145341 0.875252 0.393475 0.06 Uiso 1 1 calc R U . . .
C41 C 0.16287(11) 0.6625(2) 0.36277(6) 0.0491(4) Uani 1 1 d . . . . .
H41 H 0.103782 0.649324 0.35296 0.059 Uiso 1 1 calc R U . . .
C42 C 0.22390(13) 0.5480(3) 0.35305(7) 0.0563(5) Uani 1 1 d . . . . .
H42 H 0.207355 0.454776 0.336591 0.068 Uiso 1 1 calc R U . . .
N1 N 0.61828(7) 0.42339(16) 0.35507(3) 0.0305(2) Uani 1 1 d . . . . .
N2 N 0.70218(7) 0.48371(14) 0.41413(3) 0.0255(2) Uani 1 1 d . . . . .
N3 N 0.79694(6) 0.46444(14) 0.32889(3) 0.0252(2) Uani 1 1 d . . . . .
N4 N 0.88218(7) 0.44859(17) 0.38915(3) 0.0329(2) Uani 1 1 d . . . . .
O1 O 0.56148(7) 0.65352(13) 0.40151(4) 0.0385(2) Uani 1 1 d . . . . .
O2 O 0.92655(7) 0.66675(14) 0.33673(4) 0.0419(3) Uani 1 1 d . . . . .
S1 S 0.60364(2) 0.49452(4) 0.39695(2) 0.02615(6) Uani 1 1 d . . . . .
S2 S 0.89383(2) 0.50306(4) 0.34557(2) 0.02739(6) Uani 1 1 d . . . . .
Ge1 Ge 0.75349(2) 0.32873(2) 0.37421(2) 0.02446(4) Uani 1 1 d . . . . .
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 0 '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'
O O 0.0106 0.006 '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'
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
N1 C1 C2 110.56(15) . . ?
N1 C1 C3 108.79(14) . . ?
C2 C1 C3 112.82(18) . . ?
N1 C1 H1 108.2 . . ?
C2 C1 H1 108.2 . . ?
C3 C1 H1 108.2 . . ?
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 . . ?
C9 C4 C5 120.44(13) . . ?
C9 C4 S1 120.48(12) . . ?
C5 C4 S1 119.06(10) . . ?
C6 C5 C4 119.75(14) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C7 C6 C5 119.62(17) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C8 C7 C6 120.60(15) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 120.39(15) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C4 C9 C8 119.18(16) . . ?
C4 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C11 C10 C15 120.23(12) . . ?
C11 C10 N2 120.61(12) . . ?
C15 C10 N2 119.08(12) . . ?
C12 C11 C10 118.73(13) . . ?
C12 C11 C16 118.61(13) . . ?
C10 C11 C16 122.66(12) . . ?
C13 C12 C11 122.07(14) . . ?
C13 C12 H12 119 . . ?
C11 C12 H12 119 . . ?
C14 C13 C12 117.91(13) . . ?
C14 C13 C17 121.37(15) . . ?
C12 C13 C17 120.71(15) . . ?
C13 C14 C15 122.43(14) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C14 C15 C10 118.54(13) . . ?
C14 C15 C18 119.74(13) . . ?
C10 C15 C18 121.67(12) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 C20 111.20(16) . . ?
N4 C19 C21 108.49(15) . . ?
C20 C19 C21 112.23(17) . . ?
N4 C19 H19 108.3 . . ?
C20 C19 H19 108.3 . . ?
C21 C19 H19 108.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 121.09(15) . . ?
C23 C22 S2 119.27(11) . . ?
C27 C22 S2 119.59(13) . . ?
C22 C23 C24 118.90(18) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C25 C24 C23 120.0(2) . . ?
C25 C24 H24 120 . . ?
C23 C24 H24 120 . . ?
C26 C25 C24 120.71(18) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 120.35(19) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C22 119.0(2) . . ?
C26 C27 H27 120.5 . . ?
C22 C27 H27 120.5 . . ?
C29 C28 C33 120.41(12) . . ?
C29 C28 N3 120.61(11) . . ?
C33 C28 N3 118.88(12) . . ?
C30 C29 C28 118.69(12) . . ?
C30 C29 C34 118.29(13) . . ?
C28 C29 C34 123.01(12) . . ?
C31 C30 C29 121.89(13) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C32 C31 C30 118.42(13) . . ?
C32 C31 C35 121.02(14) . . ?
C30 C31 C35 120.56(15) . . ?
C31 C32 C33 121.92(13) . . ?
C31 C32 H32 119 . . ?
C33 C32 H32 119 . . ?
C32 C33 C28 118.61(13) . . ?
C32 C33 C36 119.87(12) . . ?
C28 C33 C36 121.45(12) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 120.84(19) . . ?
C38 C37 H37 119.6 . . ?
C42 C37 H37 119.6 . . ?
C39 C38 C37 119.47(18) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C38 C39 C40 120.05(19) . . ?
C38 C39 H39 120 . . ?
C40 C39 H39 120 . . ?
C41 C40 C39 120.52(18) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C42 119.67(17) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C41 C42 C37 119.4(2) . . ?
C41 C42 H42 120.3 . . ?
C37 C42 H42 120.3 . . ?
C1 N1 S1 118.94(10) . . ?
C1 N1 Ge1 140.20(11) . . ?
S1 N1 Ge1 93.71(5) . . ?
C10 N2 S1 121.47(8) . . ?
C10 N2 Ge1 135.75(8) . . ?
S1 N2 Ge1 102.00(5) . . ?
C28 N3 S2 122.46(8) . . ?
C28 N3 Ge1 135.13(8) . . ?
S2 N3 Ge1 101.54(5) . . ?
C19 N4 S2 119.37(10) . . ?
C19 N4 Ge1 140.34(11) . . ?
S2 N4 Ge1 94.53(5) . . ?
O1 S1 N1 121.34(7) . . ?
O1 S1 N2 115.98(6) . . ?
N1 S1 N2 95.90(6) . . ?
O1 S1 C4 104.96(6) . . ?
N1 S1 C4 108.55(7) . . ?
N2 S1 C4 109.72(6) . . ?
O2 S2 N4 121.24(8) . . ?
O2 S2 N3 116.15(6) . . ?
N4 S2 N3 95.70(6) . . ?
O2 S2 C22 105.06(7) . . ?
N4 S2 C22 108.82(7) . . ?
N3 S2 C22 109.44(6) . . ?
N3 Ge1 N2 109.87(5) . . ?
N3 Ge1 N4 66.08(4) . . ?
N2 Ge1 N4 88.77(4) . . ?
N3 Ge1 N1 87.85(4) . . ?
N2 Ge1 N1 65.37(4) . . ?
N4 Ge1 N1 134.89(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
C1 N1 1.4786(18) . ?
C1 C2 1.519(3) . ?
C1 C3 1.523(3) . ?
C1 H1 1 . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 C9 1.3859(18) . ?
C4 C5 1.392(2) . ?
C4 S1 1.7841(13) . ?
C5 C6 1.386(2) . ?
C5 H5 0.95 . ?
C6 C7 1.384(3) . ?
C6 H6 0.95 . ?
C7 C8 1.374(3) . ?
C7 H7 0.95 . ?
C8 C9 1.390(2) . ?
C8 H8 0.95 . ?
C9 H9 0.95 . ?
C10 C11 1.4005(18) . ?
C10 C15 1.4043(19) . ?
C10 N2 1.4359(16) . ?
C11 C12 1.3985(19) . ?
C11 C16 1.506(2) . ?
C12 C13 1.386(2) . ?
C12 H12 0.95 . ?
C13 C14 1.383(2) . ?
C13 C17 1.509(2) . ?
C14 C15 1.395(2) . ?
C14 H14 0.95 . ?
C15 C18 1.504(2) . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 N4 1.4779(18) . ?
C19 C20 1.513(3) . ?
C19 C21 1.525(3) . ?
C19 H19 1 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C23 1.387(2) . ?
C22 C27 1.388(2) . ?
C22 S2 1.7778(14) . ?
C23 C24 1.387(2) . ?
C23 H23 0.95 . ?
C24 C25 1.383(3) . ?
C24 H24 0.95 . ?
C25 C26 1.369(4) . ?
C25 H25 0.95 . ?
C26 C27 1.384(3) . ?
C26 H26 0.95 . ?
C27 H27 0.95 . ?
C28 C29 1.4014(18) . ?
C28 C33 1.4049(18) . ?
C28 N3 1.4342(16) . ?
C29 C30 1.3958(19) . ?
C29 C34 1.5034(19) . ?
C30 C31 1.386(2) . ?
C30 H30 0.95 . ?
C31 C32 1.385(2) . ?
C31 C35 1.510(2) . ?
C32 C33 1.3954(19) . ?
C32 H32 0.95 . ?
C33 C36 1.502(2) . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 C38 1.370(3) . ?
C37 C42 1.384(3) . ?
C37 H37 0.95 . ?
C38 C39 1.366(3) . ?
C38 H38 0.95 . ?
C39 C40 1.381(2) . ?
C39 H39 0.95 . ?
C40 C41 1.370(3) . ?
C40 H40 0.95 . ?
C41 C42 1.372(3) . ?
C41 H41 0.95 . ?
C42 H42 0.95 . ?
N1 S1 1.5505(12) . ?
N1 Ge1 2.2635(11) . ?
N2 S1 1.5845(11) . ?
N2 Ge1 2.0328(10) . ?
N3 S2 1.5842(11) . ?
N3 Ge1 2.0273(10) . ?
N4 S2 1.5512(12) . ?
N4 Ge1 2.2257(12) . ?
O1 S1 1.4415(11) . ?
O2 S2 1.4419(11) . ?
