# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_compound3
_audit_block_doi                 10.5517/ccdc.csd.cc220v43
_database_code_depnum_ccdc_archive 'CCDC 1907434'
loop_
_audit_author_name
_audit_author_address
'Takahiro Sasamori'
;Nagoya City University
Japan
;
_audit_update_record             
;
2019-04-02 deposited with the CCDC.	2020-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        compound3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H59 Br Ge Si4'
_chemical_formula_sum            'C30 H59 Br Ge Si4'
_chemical_formula_weight         684.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   8.9646(2)
_cell_length_b                   20.5099(3)
_cell_length_c                   19.7286(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.3450(10)
_cell_angle_gamma                90
_cell_volume                     3627.30(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    43290
_cell_measurement_theta_min      3.061
_cell_measurement_theta_max      27.000

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    2.095
_shelx_estimated_absorpt_T_min   0.770
_shelx_estimated_absorpt_T_max   1.238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_T_max  1.238
_exptl_absorpt_process_details   
;
 MULABS - Empirical Correction for Absorption Anisotropy.
 Blessing, R. H., Acta Cryst., A51, 33-38 (1995).
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            43290
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.061
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.896
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.896
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.896
_reflns_number_total             7537
_reflns_number_gt                7074
_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       CrystalClear
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    SIR2004
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_publication_material  
;Yadokari-XG 2011 (Wakita,Nemoto et al., 2011)
;
_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/[?s²(Fo²)+(0.0168P)²+3.3515P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7537
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0607
_refine_ls_wR_factor_gt          0.0597
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.138
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.08753(2) 0.59906(2) 0.17157(2) 0.01316(5) Uani 1 1 d . . . . .
Br1 Br -0.04549(2) 0.65600(2) 0.08297(2) 0.02328(6) Uani 1 1 d . . . . .
C1 C 0.28939(18) 0.63640(7) 0.15903(8) 0.0114(3) Uani 1 1 d . . . . .
C2 C 0.39169(17) 0.60627(7) 0.19814(8) 0.0102(3) Uani 1 1 d . . . . .
C3 C 0.32769(19) 0.68862(8) 0.10821(8) 0.0153(3) Uani 1 1 d . . . . .
H54 H 0.2780 0.6783 0.0646 0.018 Uiso 1 1 calc R U . . .
H55 H 0.4367 0.6882 0.1005 0.018 Uiso 1 1 calc R U . . .
C4 C 0.2813(2) 0.75686(8) 0.13049(9) 0.0203(4) Uani 1 1 d . . . . .
H1 H 0.1727 0.7584 0.1358 0.030 Uiso 1 1 calc R U . . .
H2 H 0.3117 0.7886 0.0962 0.030 Uiso 1 1 calc R U . . .
H3 H 0.3295 0.7674 0.1738 0.030 Uiso 1 1 calc R U . . .
C5 C 0.55764(18) 0.62060(8) 0.19553(8) 0.0139(3) Uani 1 1 d . . . . .
H56 H 0.5886 0.6223 0.1475 0.017 Uiso 1 1 calc R U . . .
H57 H 0.6121 0.5841 0.2173 0.017 Uiso 1 1 calc R U . . .
C6 C 0.6040(2) 0.68401(9) 0.22990(10) 0.0221(4) Uani 1 1 d . . . . .
H4 H 0.5493 0.7205 0.2094 0.033 Uiso 1 1 calc R U . . .
H5 H 0.7114 0.6907 0.2241 0.033 Uiso 1 1 calc R U . . .
H6 H 0.5811 0.6816 0.2783 0.033 Uiso 1 1 calc R U . . .
C7 C 0.34368(16) 0.55163(7) 0.24392(8) 0.0092(3) Uani 1 1 d . . . . .
C8 C 0.27868(16) 0.56319(7) 0.30751(8) 0.0098(3) Uani 1 1 d . . . . .
C9 C 0.21985(17) 0.51026(8) 0.34317(8) 0.0120(3) Uani 1 1 d . . . . .
H58 H 0.1695 0.5184 0.3846 0.014 Uiso 1 1 calc R U . . .
C10 C 0.23191(18) 0.44663(8) 0.32070(8) 0.0123(3) Uani 1 1 d . . . . .
C11 C 0.30712(18) 0.43610(7) 0.26042(8) 0.0123(3) Uani 1 1 d . . . . .
H59 H 0.3210 0.3926 0.2452 0.015 Uiso 1 1 calc R U . . .
C12 C 0.36283(17) 0.48675(7) 0.22150(7) 0.0100(3) Uani 1 1 d . . . . .
C13 C 0.28406(17) 0.62857(7) 0.34308(7) 0.0103(3) Uani 1 1 d . . . . .
H7 H 0.3358 0.6587 0.3111 0.012 Uiso 1 1 calc R U . . .
Si1 Si 0.41465(5) 0.61979(2) 0.41886(2) 0.01288(9) Uani 1 1 d . . . . .
C14 C 0.5026(2) 0.69981(9) 0.43986(9) 0.0217(4) Uani 1 1 d . . . . .
H8 H 0.5754 0.6939 0.4766 0.033 Uiso 1 1 calc R U . . .
H9 H 0.4255 0.7306 0.4543 0.033 Uiso 1 1 calc R U . . .
H10 H 0.5532 0.7170 0.3997 0.033 Uiso 1 1 calc R U . . .
C15 C 0.3191(2) 0.58724(9) 0.49542(9) 0.0214(4) Uani 1 1 d . . . . .
H11 H 0.2877 0.5422 0.4870 0.032 Uiso 1 1 calc R U . . .
H12 H 0.2314 0.6141 0.5053 0.032 Uiso 1 1 calc R U . . .
H13 H 0.3879 0.5884 0.5342 0.032 Uiso 1 1 calc R U . . .
C16 C 0.5659(2) 0.56190(9) 0.39665(10) 0.0219(4) Uani 1 1 d . . . . .
H14 H 0.6168 0.5772 0.3558 0.033 Uiso 1 1 calc R U . . .
H15 H 0.5232 0.5187 0.3882 0.033 Uiso 1 1 calc R U . . .
H16 H 0.6376 0.5593 0.4342 0.033 Uiso 1 1 calc R U . . .
Si2 Si 0.10019(5) 0.66906(2) 0.36315(2) 0.01296(9) Uani 1 1 d . . . . .
C17 C 0.0265(2) 0.71250(10) 0.28673(9) 0.0230(4) Uani 1 1 d . . . . .
H17 H -0.0193 0.6809 0.2557 0.034 Uiso 1 1 calc R U . . .
H18 H 0.1085 0.7349 0.2638 0.034 Uiso 1 1 calc R U . . .
H19 H -0.0485 0.7445 0.3006 0.034 Uiso 1 1 calc R U . . .
C18 C 0.1202(2) 0.73296(9) 0.42976(9) 0.0246(4) Uani 1 1 d . . . . .
H20 H 0.0227 0.7527 0.4385 0.037 Uiso 1 1 calc R U . . .
H21 H 0.1897 0.7666 0.4142 0.037 Uiso 1 1 calc R U . . .
H22 H 0.1587 0.7131 0.4715 0.037 Uiso 1 1 calc R U . . .
C19 C -0.0458(2) 0.61096(10) 0.39076(11) 0.0286(4) Uani 1 1 d . . . . .
H23 H -0.1387 0.6347 0.3993 0.043 Uiso 1 1 calc R U . . .
H24 H -0.0132 0.5891 0.4324 0.043 Uiso 1 1 calc R U . . .
H25 H -0.0627 0.5784 0.3551 0.043 Uiso 1 1 calc R U . . .
C20 C 0.44785(18) 0.46935(7) 0.15783(8) 0.0114(3) Uani 1 1 d . . . . .
H26 H 0.4789 0.5120 0.1378 0.014 Uiso 1 1 calc R U . . .
Si3 Si 0.62843(5) 0.42540(2) 0.17910(2) 0.01555(10) Uani 1 1 d . . . . .
C21 C 0.7690(2) 0.44304(11) 0.11265(12) 0.0324(5) Uani 1 1 d . . . . .
H27 H 0.7832 0.4903 0.1090 0.049 Uiso 1 1 calc R U . . .
H28 H 0.7340 0.4257 0.0691 0.049 Uiso 1 1 calc R U . . .
H29 H 0.8640 0.4224 0.1249 0.049 Uiso 1 1 calc R U . . .
C22 C 0.7070(2) 0.45190(11) 0.26215(11) 0.0330(5) Uani 1 1 d . . . . .
H30 H 0.7961 0.4261 0.2727 0.050 Uiso 1 1 calc R U . . .
H31 H 0.6324 0.4454 0.2976 0.050 Uiso 1 1 calc R U . . .
H32 H 0.7338 0.4982 0.2598 0.050 Uiso 1 1 calc R U . . .
C23 C 0.6031(2) 0.33548(9) 0.18514(11) 0.0263(4) Uani 1 1 d . . . . .
H33 H 0.6989 0.3149 0.1961 0.040 Uiso 1 1 calc R U . . .
H34 H 0.5660 0.3187 0.1417 0.040 Uiso 1 1 calc R U . . .
H35 H 0.5310 0.3255 0.2208 0.040 Uiso 1 1 calc R U . . .
Si4 Si 0.32613(5) 0.42949(2) 0.09085(2) 0.01244(9) Uani 1 1 d . . . . .
C24 C 0.1816(2) 0.48931(9) 0.06336(9) 0.0200(4) Uani 1 1 d . . . . .
H36 H 0.1307 0.4730 0.0227 0.030 Uiso 1 1 calc R U . . .
H37 H 0.2292 0.5312 0.0532 0.030 Uiso 1 1 calc R U . . .
H38 H 0.1088 0.4952 0.0997 0.030 Uiso 1 1 calc R U . . .
C25 C 0.2227(2) 0.35547(9) 0.11898(9) 0.0222(4) Uani 1 1 d . . . . .
H39 H 0.1509 0.3676 0.1540 0.033 Uiso 1 1 calc R U . . .
H40 H 0.2934 0.3235 0.1374 0.033 Uiso 1 1 calc R U . . .
H41 H 0.1696 0.3364 0.0802 0.033 Uiso 1 1 calc R U . . .
C26 C 0.4386(2) 0.40571(9) 0.01582(9) 0.0211(4) Uani 1 1 d . . . . .
H42 H 0.5045 0.3694 0.0280 0.032 Uiso 1 1 calc R U . . .
H43 H 0.4988 0.4429 0.0011 0.032 Uiso 1 1 calc R U . . .
H44 H 0.3718 0.3923 -0.0211 0.032 Uiso 1 1 calc R U . . .
C27 C 0.1751(2) 0.38872(8) 0.36192(8) 0.0172(3) Uani 1 1 d . . . . .
C28 C 0.3067(3) 0.35853(14) 0.39877(16) 0.0592(9) Uani 1 1 d . . . . .
H45 H 0.3490 0.3903 0.4306 0.089 Uiso 1 1 calc R U . . .
H46 H 0.3827 0.3458 0.3658 0.089 Uiso 1 1 calc R U . . .
H47 H 0.2734 0.3199 0.4237 0.089 Uiso 1 1 calc R U . . .
C29 C 0.0552(4) 0.40927(12) 0.41191(14) 0.0562(9) Uani 1 1 d . . . . .
H48 H 0.0152 0.3706 0.4346 0.084 Uiso 1 1 calc R U . . .
H49 H -0.0254 0.4317 0.3875 0.084 Uiso 1 1 calc R U . . .
H50 H 0.0986 0.4388 0.4457 0.084 Uiso 1 1 calc R U . . .
C30 C 0.1064(2) 0.33716(9) 0.31635(9) 0.0229(4) Uani 1 1 d . . . . .
H51 H 0.1821 0.3206 0.2851 0.034 Uiso 1 1 calc R U . . .
H52 H 0.0239 0.3563 0.2903 0.034 Uiso 1 1 calc R U . . .
H53 H 0.0687 0.3012 0.3441 0.034 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 C1 1.9819(16) . ?
Ge1 Br1 2.4117(2) . ?
C1 C2 1.345(2) . ?
C1 C3 1.508(2) . ?
C2 C7 1.504(2) . ?
C2 C5 1.518(2) . ?
C3 C4 1.526(2) . ?
C3 H54 0.9900 . ?
C3 H55 0.9900 . ?
C4 H1 0.9800 . ?
C4 H2 0.9800 . ?
C4 H3 0.9800 . ?
C5 C6 1.523(2) . ?
C5 H56 0.9900 . ?
C5 H57 0.9900 . ?
C6 H4 0.9800 . ?
C6 H5 0.9800 . ?
C6 H6 0.9800 . ?
C7 C8 1.407(2) . ?
C7 C12 1.413(2) . ?
C8 C9 1.399(2) . ?
C8 C13 1.514(2) . ?
C9 C10 1.383(2) . ?
C9 H58 0.9500 . ?
C10 C11 1.388(2) . ?
C10 C27 1.529(2) . ?
C11 C12 1.387(2) . ?
C11 H59 0.9500 . ?
C12 C20 1.516(2) . ?
C13 Si2 1.8898(16) . ?
C13 Si1 1.9019(16) . ?
C13 H7 1.0000 . ?
Si1 C16 1.8569(19) . ?
Si1 C15 1.8647(18) . ?
Si1 C14 1.8662(18) . ?
C14 H8 0.9800 . ?
C14 H9 0.9800 . ?
C14 H10 0.9800 . ?
C15 H11 0.9800 . ?
C15 H12 0.9800 . ?
C15 H13 0.9800 . ?
C16 H14 0.9800 . ?
C16 H15 0.9800 . ?
C16 H16 0.9800 . ?
Si2 C19 1.854(2) . ?
Si2 C18 1.8639(18) . ?
Si2 C17 1.8686(18) . ?
C17 H17 0.9800 . ?
C17 H18 0.9800 . ?
C17 H19 0.9800 . ?
C18 H20 0.9800 . ?
C18 H21 0.9800 . ?
C18 H22 0.9800 . ?
C19 H23 0.9800 . ?
C19 H24 0.9800 . ?
C19 H25 0.9800 . ?
C20 Si4 1.8940(16) . ?
C20 Si3 1.8976(16) . ?
C20 H26 1.0000 . ?
Si3 C21 1.859(2) . ?
Si3 C22 1.861(2) . ?
Si3 C23 1.8621(19) . ?
C21 H27 0.9800 . ?
C21 H28 0.9800 . ?
C21 H29 0.9800 . ?
C22 H30 0.9800 . ?
C22 H31 0.9800 . ?
C22 H32 0.9800 . ?
C23 H33 0.9800 . ?
C23 H34 0.9800 . ?
C23 H35 0.9800 . ?
Si4 C26 1.8611(17) . ?
Si4 C24 1.8627(18) . ?
Si4 C25 1.8651(18) . ?
C24 H36 0.9800 . ?
C24 H37 0.9800 . ?
C24 H38 0.9800 . ?
C25 H39 0.9800 . ?
C25 H40 0.9800 . ?
C25 H41 0.9800 . ?
C26 H42 0.9800 . ?
C26 H43 0.9800 . ?
C26 H44 0.9800 . ?
C27 C28 1.514(3) . ?
C27 C30 1.516(2) . ?
C27 C29 1.523(3) . ?
C28 H45 0.9800 . ?
C28 H46 0.9800 . ?
C28 H47 0.9800 . ?
C29 H48 0.9800 . ?
C29 H49 0.9800 . ?
C29 H50 0.9800 . ?
C30 H51 0.9800 . ?
C30 H52 0.9800 . ?
C30 H53 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 Ge1 Br1 99.80(5) . . ?
C2 C1 C3 123.39(15) . . ?
C2 C1 Ge1 111.76(11) . . ?
C3 C1 Ge1 124.69(12) . . ?
C1 C2 C7 119.36(14) . . ?
C1 C2 C5 123.82(14) . . ?
C7 C2 C5 116.67(13) . . ?
C1 C3 C4 113.35(14) . . ?
C1 C3 H54 108.9 . . ?
C4 C3 H54 108.9 . . ?
C1 C3 H55 108.9 . . ?
C4 C3 H55 108.9 . . ?
H54 C3 H55 107.7 . . ?
C3 C4 H1 109.5 . . ?
C3 C4 H2 109.5 . . ?
H1 C4 H2 109.5 . . ?
C3 C4 H3 109.5 . . ?
H1 C4 H3 109.5 . . ?
H2 C4 H3 109.5 . . ?
C2 C5 C6 114.52(14) . . ?
C2 C5 H56 108.6 . . ?
C6 C5 H56 108.6 . . ?
C2 C5 H57 108.6 . . ?
C6 C5 H57 108.6 . . ?
H56 C5 H57 107.6 . . ?
C5 C6 H4 109.5 . . ?
C5 C6 H5 109.5 . . ?
H4 C6 H5 109.5 . . ?
C5 C6 H6 109.5 . . ?
H4 C6 H6 109.5 . . ?
H5 C6 H6 109.5 . . ?
C8 C7 C12 119.32(14) . . ?
C8 C7 C2 122.11(13) . . ?
C12 C7 C2 118.57(13) . . ?
C9 C8 C7 118.50(14) . . ?
C9 C8 C13 117.74(13) . . ?
C7 C8 C13 123.40(13) . . ?
C10 C9 C8 122.75(14) . . ?
C10 C9 H58 118.6 . . ?
C8 C9 H58 118.6 . . ?
C9 C10 C11 117.45(14) . . ?
C9 C10 C27 122.40(14) . . ?
C11 C10 C27 120.02(14) . . ?
C12 C11 C10 122.45(14) . . ?
C12 C11 H59 118.8 . . ?
C10 C11 H59 118.8 . . ?
C11 C12 C7 119.17(14) . . ?
C11 C12 C20 117.84(14) . . ?
C7 C12 C20 122.94(13) . . ?
C8 C13 Si2 117.45(11) . . ?
C8 C13 Si1 107.35(10) . . ?
Si2 C13 Si1 114.23(8) . . ?
C8 C13 H7 105.6 . . ?
Si2 C13 H7 105.6 . . ?
Si1 C13 H7 105.6 . . ?
C16 Si1 C15 107.58(9) . . ?
C16 Si1 C14 107.85(9) . . ?
C15 Si1 C14 109.31(8) . . ?
C16 Si1 C13 108.78(8) . . ?
C15 Si1 C13 112.76(8) . . ?
C14 Si1 C13 110.39(7) . . ?
Si1 C14 H8 109.5 . . ?
Si1 C14 H9 109.5 . . ?
H8 C14 H9 109.5 . . ?
Si1 C14 H10 109.5 . . ?
H8 C14 H10 109.5 . . ?
H9 C14 H10 109.5 . . ?
Si1 C15 H11 109.5 . . ?
Si1 C15 H12 109.5 . . ?
H11 C15 H12 109.5 . . ?
Si1 C15 H13 109.5 . . ?
H11 C15 H13 109.5 . . ?
H12 C15 H13 109.5 . . ?
Si1 C16 H14 109.5 . . ?
Si1 C16 H15 109.5 . . ?
H14 C16 H15 109.5 . . ?
Si1 C16 H16 109.5 . . ?
H14 C16 H16 109.5 . . ?
H15 C16 H16 109.5 . . ?
C19 Si2 C18 108.05(10) . . ?
C19 Si2 C17 107.25(10) . . ?
C18 Si2 C17 105.40(9) . . ?
C19 Si2 C13 113.41(8) . . ?
C18 Si2 C13 112.12(8) . . ?
C17 Si2 C13 110.19(8) . . ?
Si2 C17 H17 109.5 . . ?
Si2 C17 H18 109.5 . . ?
H17 C17 H18 109.5 . . ?
Si2 C17 H19 109.5 . . ?
H17 C17 H19 109.5 . . ?
H18 C17 H19 109.5 . . ?
Si2 C18 H20 109.5 . . ?
Si2 C18 H21 109.5 . . ?
H20 C18 H21 109.5 . . ?
Si2 C18 H22 109.5 . . ?
H20 C18 H22 109.5 . . ?
H21 C18 H22 109.5 . . ?
Si2 C19 H23 109.5 . . ?
Si2 C19 H24 109.5 . . ?
H23 C19 H24 109.5 . . ?
Si2 C19 H25 109.5 . . ?
H23 C19 H25 109.5 . . ?
H24 C19 H25 109.5 . . ?
C12 C20 Si4 112.92(11) . . ?
C12 C20 Si3 111.16(10) . . ?
Si4 C20 Si3 115.88(8) . . ?
C12 C20 H26 105.3 . . ?
Si4 C20 H26 105.3 . . ?
Si3 C20 H26 105.3 . . ?
C21 Si3 C22 108.03(11) . . ?
C21 Si3 C23 108.73(10) . . ?
C22 Si3 C23 106.18(10) . . ?
C21 Si3 C20 109.43(8) . . ?
C22 Si3 C20 111.95(8) . . ?
C23 Si3 C20 112.36(8) . . ?
Si3 C21 H27 109.5 . . ?
Si3 C21 H28 109.5 . . ?
H27 C21 H28 109.5 . . ?
Si3 C21 H29 109.5 . . ?
H27 C21 H29 109.5 . . ?
H28 C21 H29 109.5 . . ?
Si3 C22 H30 109.5 . . ?
Si3 C22 H31 109.5 . . ?
H30 C22 H31 109.5 . . ?
Si3 C22 H32 109.5 . . ?
H30 C22 H32 109.5 . . ?
H31 C22 H32 109.5 . . ?
Si3 C23 H33 109.5 . . ?
Si3 C23 H34 109.5 . . ?
H33 C23 H34 109.5 . . ?
Si3 C23 H35 109.5 . . ?
H33 C23 H35 109.5 . . ?
H34 C23 H35 109.5 . . ?
C26 Si4 C24 108.68(8) . . ?
C26 Si4 C25 107.21(8) . . ?
C24 Si4 C25 106.06(9) . . ?
C26 Si4 C20 110.82(8) . . ?
C24 Si4 C20 108.40(7) . . ?
C25 Si4 C20 115.40(8) . . ?
Si4 C24 H36 109.5 . . ?
Si4 C24 H37 109.5 . . ?
H36 C24 H37 109.5 . . ?
Si4 C24 H38 109.5 . . ?
H36 C24 H38 109.5 . . ?
H37 C24 H38 109.5 . . ?
Si4 C25 H39 109.5 . . ?
Si4 C25 H40 109.5 . . ?
H39 C25 H40 109.5 . . ?
Si4 C25 H41 109.5 . . ?
H39 C25 H41 109.5 . . ?
H40 C25 H41 109.5 . . ?
Si4 C26 H42 109.5 . . ?
Si4 C26 H43 109.5 . . ?
H42 C26 H43 109.5 . . ?
Si4 C26 H44 109.5 . . ?
H42 C26 H44 109.5 . . ?
H43 C26 H44 109.5 . . ?
C28 C27 C30 108.18(18) . . ?
C28 C27 C29 110.7(2) . . ?
C30 C27 C29 106.93(17) . . ?
C28 C27 C10 108.20(15) . . ?
C30 C27 C10 111.21(14) . . ?
C29 C27 C10 111.60(15) . . ?
C27 C28 H45 109.5 . . ?
C27 C28 H46 109.5 . . ?
H45 C28 H46 109.5 . . ?
C27 C28 H47 109.5 . . ?
H45 C28 H47 109.5 . . ?
H46 C28 H47 109.5 . . ?
C27 C29 H48 109.5 . . ?
C27 C29 H49 109.5 . . ?
H48 C29 H49 109.5 . . ?
C27 C29 H50 109.5 . . ?
H48 C29 H50 109.5 . . ?
H49 C29 H50 109.5 . . ?
C27 C30 H51 109.5 . . ?
C27 C30 H52 109.5 . . ?
H51 C30 H52 109.5 . . ?
C27 C30 H53 109.5 . . ?
H51 C30 H53 109.5 . . ?
H52 C30 H53 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
C3 C1 C2 C7 -175.87(14) . . . . ?
Ge1 C1 C2 C7 -0.24(18) . . . . ?
C3 C1 C2 C5 -0.6(2) . . . . ?
Ge1 C1 C2 C5 175.06(12) . . . . ?
C2 C1 C3 C4 -107.01(18) . . . . ?
Ge1 C1 C3 C4 77.92(18) . . . . ?
C1 C2 C5 C6 75.9(2) . . . . ?
C7 C2 C5 C6 -108.72(16) . . . . ?
C1 C2 C7 C8 -81.35(19) . . . . ?
C5 C2 C7 C8 103.02(17) . . . . ?
C1 C2 C7 C12 97.68(18) . . . . ?
C5 C2 C7 C12 -77.95(18) . . . . ?
C12 C7 C8 C9 -7.1(2) . . . . ?
C2 C7 C8 C9 171.95(14) . . . . ?
C12 C7 C8 C13 165.89(14) . . . . ?
C2 C7 C8 C13 -15.1(2) . . . . ?
C7 C8 C9 C10 4.5(2) . . . . ?
C13 C8 C9 C10 -168.86(14) . . . . ?
C8 C9 C10 C11 0.6(2) . . . . ?
C8 C9 C10 C27 176.45(15) . . . . ?
C9 C10 C11 C12 -3.1(2) . . . . ?
C27 C10 C11 C12 -179.08(15) . . . . ?
C10 C11 C12 C7 0.4(2) . . . . ?
C10 C11 C12 C20 177.90(14) . . . . ?
C8 C7 C12 C11 4.7(2) . . . . ?
C2 C7 C12 C11 -174.32(14) . . . . ?
C8 C7 C12 C20 -172.58(14) . . . . ?
C2 C7 C12 C20 8.4(2) . . . . ?
C9 C8 C13 Si2 -66.68(17) . . . . ?
C7 C8 C13 Si2 120.30(14) . . . . ?
C9 C8 C13 Si1 63.62(16) . . . . ?
C7 C8 C13 Si1 -109.40(14) . . . . ?
C8 C13 Si2 C19 38.57(15) . . . . ?
Si1 C13 Si2 C19 -88.46(11) . . . . ?
C8 C13 Si2 C18 161.29(12) . . . . ?
Si1 C13 Si2 C18 34.25(11) . . . . ?
C8 C13 Si2 C17 -81.66(13) . . . . ?
Si1 C13 Si2 C17 151.31(9) . . . . ?
C11 C12 C20 Si4 66.35(16) . . . . ?
C7 C12 C20 Si4 -116.29(14) . . . . ?
C11 C12 C20 Si3 -65.86(16) . . . . ?
C7 C12 C20 Si3 111.50(14) . . . . ?
C12 C20 Si3 C21 -150.39(12) . . . . ?
Si4 C20 Si3 C21 78.92(11) . . . . ?
C12 C20 Si3 C22 -30.65(15) . . . . ?
Si4 C20 Si3 C22 -161.34(10) . . . . ?
C12 C20 Si3 C23 88.72(13) . . . . ?
Si4 C20 Si3 C23 -41.96(12) . . . . ?
C12 C20 Si4 C26 -177.25(11) . . . . ?
Si3 C20 Si4 C26 -47.40(11) . . . . ?
C12 C20 Si4 C24 63.56(13) . . . . ?
Si3 C20 Si4 C24 -166.59(9) . . . . ?
C12 C20 Si4 C25 -55.17(14) . . . . ?
Si3 C20 Si4 C25 74.68(11) . . . . ?
C9 C10 C27 C28 -99.1(2) . . . . ?
C11 C10 C27 C28 76.7(2) . . . . ?
C9 C10 C27 C30 142.22(17) . . . . ?
C11 C10 C27 C30 -42.0(2) . . . . ?
C9 C10 C27 C29 22.9(3) . . . . ?
C11 C10 C27 C29 -161.30(19) . . . . ?

_refine_diff_density_max         0.492
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_compound6b
_audit_block_doi                 10.5517/ccdc.csd.cc220v54
_database_code_depnum_ccdc_archive 'CCDC 1907435'
loop_
_audit_author_name
_audit_author_address
'Takahiro Sasamori'
;Nagoya City University
Japan
;
_audit_update_record             
;
2020-05-02 deposited with the CCDC.	2020-05-05 downloaded from the CCDC.
;
_audit_creation_date             2020-05-01
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2020.04.27 svn.r7e0b91c7 for OlexSys, GUI svn.r5830)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H77 Br Ge N2 O4 S2 Si4, 2.408(C3 H3)'
_chemical_formula_sum            'C54.22 H84.22 Br Ge N2 O4 S2 Si4'
_chemical_formula_weight         1157.07
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8162(2)
_cell_length_b                   12.9307(3)
_cell_length_c                   23.7235(6)
_cell_angle_alpha                74.247(2)
_cell_angle_beta                 88.954(2)
_cell_angle_gamma                65.242(2)
_cell_volume                     3149.01(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22677
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      30.7110
_cell_measurement_theta_min      2.1820
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.903
_exptl_absorpt_coefficient_mu    1.304
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1221
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            55460
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.148
_diffrn_ambient_temperature      103.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku VariMax Saturn 724+'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8689
_reflns_number_total             11710
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       CrystalClear
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_refine_diff_density_max         1.233
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     753
_refine_ls_number_reflns         11710
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0674
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0735P)²+7.2411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1788
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 C1-C7 \\sim C1A-C7A
 with sigma of 0.02
 S1-C13 \\sim S1A-C13A
 with sigma of 0.04
 S2-C22 \\sim S2A-C22A
 with sigma of 0.04
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C3-N1 \\sim C3A-N1A
 with sigma of 0.02
 O1-C8 \\sim O1A-C8A
 with sigma of 0.04
 N1-C4 \\sim N1A-C4A
 with sigma of 0.02
 C8-C12 \\sim C8A-C12A
 with sigma of 0.04
 N1-S1 \\sim N1A-S1A
 with sigma of 0.02
 C15-C16 \\sim C15A-C16A
 with sigma of 0.04
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C6-C15 \\sim C6A-C15A
 with sigma of 0.04
 C5-C6 \\sim C5A-C6A
 with sigma of 0.02
 C5-C15 \\sim C5A-C15A
 with sigma of 0.02
 C5-C16 \\sim C5A-C16A
 with sigma of 0.02
 C6-N2 \\sim C6A-N2A
 with sigma of 0.02
 N2-C7 \\sim N2A-C7A
 with sigma of 0.02
 N2-S2 \\sim N2A-S2A
 with sigma of 0.02
 C17-C19 \\sim C17A-C19A
 with sigma of 0.04
 C19-C21 \\sim C19A-C21A
 with sigma of 0.04
 S1-O1 \\sim S1A-O1A
 with sigma of 0.02
 S1-O2 \\sim S1A-O2A
 with sigma of 0.02
 S1-C8 \\sim S1A-C8A
 with sigma of 0.02
 C6-S2 \\sim C6A-S2A
 with sigma of 0.04
 N2-O4 \\sim N2A-O4A
 with sigma of 0.04
 C8-C9 \\sim C8A-C9A
 with sigma of 0.02
 C8-C13 \\sim C8A-C13A
 with sigma of 0.02
 C9-C10 \\sim C9A-C10A
 with sigma of 0.02
 C10-C11 \\sim C10A-C11A
 with sigma of 0.02
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 C9-C13 \\sim C9A-C13A
 with sigma of 0.04
 C11-C14 \\sim C11A-C14A
 with sigma of 0.02
 C10-C12 \\sim C10A-C12A
 with sigma of 0.04
 C11-C13 \\sim C11A-C13A
 with sigma of 0.04
 C12-C13 \\sim C12A-C13A
 with sigma of 0.02
 O3-O4 \\sim O3A-O4A
 with sigma of 0.04
 S2-O3 \\sim S2A-O3A
 with sigma of 0.02
 C18-C20 \\sim C18A-C20A
 with sigma of 0.04
 S2-O4 \\sim S2A-O4A
 with sigma of 0.02
 S2-C17 \\sim S2A-C17A
 with sigma of 0.02
 C21-C23 \\sim C21A-C23A
 with sigma of 0.04
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 C6-C7 \\sim C6A-C7A
 with sigma of 0.04
 C17-C22 \\sim C17A-C22A
 with sigma of 0.02
 C6-C16 \\sim C6A-C16A
 with sigma of 0.04
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 N2-O3 \\sim N2A-O3A
 with sigma of 0.04
 N2-C17 \\sim N2A-C17A
 with sigma of 0.04
 C20-C21 \\sim C20A-C21A
 with sigma of 0.02
 C20-C23 \\sim C20A-C23A
 with sigma of 0.02
 C7-S2 \\sim C7A-S2A
 with sigma of 0.04
 C21-C22 \\sim C21A-C22A
 with sigma of 0.02
 S1-C9 \\sim S1A-C9A
 with sigma of 0.04
 O1-O2 \\sim O1A-O2A
 with sigma of 0.04
 C1-C3 \\sim C1A-C3A
 with sigma of 0.04
 C1-N2 \\sim C1A-N2A
 with sigma of 0.04
 O2-C8 \\sim O2A-C8A
 with sigma of 0.04
 C8-C10 \\sim C8A-C10A
 with sigma of 0.04
 C9-C11 \\sim C9A-C11A
 with sigma of 0.04
 C2-N1 \\sim C2A-N1A
 with sigma of 0.04
 C2-C7 \\sim C2A-C7A
 with sigma of 0.04
 C10-C14 \\sim C10A-C14A
 with sigma of 0.04
 C12-C14 \\sim C12A-C14A
 with sigma of 0.04
 C3-C4 \\sim C3A-C4A
 with sigma of 0.04
 C3-S1 \\sim C3A-S1A
 with sigma of 0.04
 S2-C18 \\sim S2A-C18A
 with sigma of 0.04
 O3-C17 \\sim O3A-C17A
 with sigma of 0.04
 O4-C17 \\sim O4A-C17A
 with sigma of 0.04
 N1-C5 \\sim N1A-C5A
 with sigma of 0.04
 N1-O1 \\sim N1A-O1A
 with sigma of 0.04
 C17-C21 \\sim C17A-C21A
 with sigma of 0.04
 N1-O2 \\sim N1A-O2A
 with sigma of 0.04
 N1-C8 \\sim N1A-C8A
 with sigma of 0.04
 C18-C22 \\sim C18A-C22A
 with sigma of 0.04
 C19-C23 \\sim C19A-C23A
 with sigma of 0.04
 C4-C6 \\sim C4A-C6A
 with sigma of 0.04
 C4-S1 \\sim C4A-S1A
 with sigma of 0.04
 C4-C15 \\sim C4A-C15A
 with sigma of 0.04
 C20-C22 \\sim C20A-C22A
 with sigma of 0.04
 C4-C16 \\sim C4A-C16A
 with sigma of 0.04
 C5-N2 \\sim C5A-N2A
 with sigma of 0.04
3. Restrained planarity
 C17A, C22A, C21A, C20A, C19A, C23A, C18A
 with sigma of 0.001
 C9A, C8A, C13A, C10A, C11A, C12A, C14A
 with sigma of 0.001
 S2A, C17A, C22A, C21A, C20A, C18A, C19A, C23A
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
C40: within 3A with sigma of 0.01 and sigma for terminal atoms of 0.01 within 3A
Uanis(S2) = Uanis(S2A)
Uanis(S1) = Uanis(S1A)
Uanis(Ge1) = Uanis(Ge2)
5. Others
 Sof(C51)=Sof(H51)=FVAR(1)
 Sof(C56)=Sof(H56)=FVAR(2)
 Sof(C55)=Sof(H55)=FVAR(3)
 Sof(C54)=Sof(H54)=FVAR(4)
 Sof(C53)=Sof(H53)=FVAR(5)
 Sof(C52)=Sof(H52)=FVAR(6)
 Fixed Sof: Ge1(0.9) Br1(0.9) C1(0.9) C2(0.9) C3(0.9) H3A(0.9) H3B(0.9)
 N1(0.9) C4(0.9) H4A(0.9) H4B(0.9) C5(0.9) C6(0.9) H6A(0.9) H6B(0.9) N2(0.9)
 C7(0.9) H7A(0.9) H7B(0.9) S1(0.9) O1(0.9) O2(0.9) C8(0.9) C9(0.9) H9(0.9)
 C10(0.9) H10(0.9) C11(0.9) C12(0.9) H12(0.9) C13(0.9) H13(0.9) C14(0.9)
 H14A(0.9) H14B(0.9) H14C(0.9) C15(0.9) H15A(0.9) H15B(0.9) H15C(0.9) C16(0.9)
 H16A(0.9) H16B(0.9) H16C(0.9) S2(0.9) O3(0.9) O4(0.9) C17(0.9) C18(0.9)
 H18(0.9) C19(0.9) H19(0.9) C20(0.9) C21(0.9) H21(0.9) C22(0.9) H22(0.9)
 C23(0.9) H23A(0.9) H23B(0.9) H23C(0.9) Ge2(0.1) Br2(0.1) C16A(0.1) H16D(0.1)
 H16E(0.1) H16F(0.1) C1A(0.1) C2A(0.1) C7A(0.1) H7AA(0.1) H7AB(0.1) C3A(0.1)
 H3AA(0.1) H3AB(0.1) N2A(0.1) N1A(0.1) C6A(0.1) H6AA(0.1) H6AB(0.1) S2A(0.1)
 C4A(0.1) H4AA(0.1) H4AB(0.1) S1A(0.1) C5A(0.1) O3A(0.1) O4A(0.1) C17A(0.1)
 C18A(0.1) H18A(0.1) C19A(0.1) H19A(0.1) C20A(0.1) C21A(0.1) H21A(0.1)
 C22A(0.1) H22A(0.1) O1A(0.1) O2A(0.1) C8A(0.1) C15A(0.1) H15D(0.1) H15E(0.1)
 H15F(0.1) C9A(0.1) H9A(0.1) C13A(0.1) H13A(0.1) C10A(0.1) H10A(0.1) C12A(0.1)
 H12A(0.1) C11A(0.1) C23A(0.1) H23D(0.1) H23E(0.1) H23F(0.1) C14A(0.1)
 H14D(0.1) H14E(0.1) H14F(0.1)
 Fixed Uiso: C16A(0.04) H16D(0.04) H16E(0.04) H16F(0.04) C1A(0.04) C2A(0.04)
 C7A(0.04) H7AA(0.04) H7AB(0.04) C3A(0.04) H3AA(0.04) H3AB(0.04) N2A(0.04)
 N1A(0.04) C6A(0.04) H6AA(0.04) H6AB(0.04) C4A(0.04) H4AA(0.04) H4AB(0.04)
 C5A(0.04) O3A(0.04) O4A(0.04) C17A(0.04) C18A(0.04) H18A(0.04) C19A(0.04)
 H19A(0.04) C20A(0.04) C21A(0.04) H21A(0.04) C22A(0.04) H22A(0.04) O1A(0.04)
 O2A(0.04) C8A(0.04) C15A(0.04) H15D(0.04) H15E(0.04) H15F(0.04) C9A(0.04)
 H9A(0.04) C13A(0.04) H13A(0.04) C10A(0.04) H10A(0.04) C12A(0.04) H12A(0.04)
 C11A(0.04) C23A(0.04) H23D(0.04) H23E(0.04) H23F(0.04) C14A(0.04) H14D(0.04)
 H14E(0.04) H14F(0.04)
6.a Ternary CH refined with riding coordinates:
 C30(H30), C41(H41)
6.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C7A(H7AA,H7AB), C3A(H3AA,
 H3AB), C6A(H6AA,H6AB), C4A(H4AA,H4AB)
6.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C12(H12), C13(H13), C18(H18), C19(H19), C21(H21), C22(H22),
 C26(H26), C28(H28), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53),
  C54(H54), C55(H55), C56(H56), C18A(H18A), C19A(H19A), C21A(H21A), C22A(H22A),
 C9A(H9A), C13A(H13A), C10A(H10A), C12A(H12A)
6.d Fitted hexagon refined as free rotating group:
 C17A(C18A,C19A,C20A,C21A,C22A)
6.e Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C23(H23A,H23B,
 H23C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C43(H43A,H43B,
 H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,
 H47B,H47C), C16A(H16D,H16E,H16F), C15A(H15D,H15E,H15F), C23A(H23D,H23E,H23F),
 C14A(H14D,H14E,H14F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.69806(5) 0.45956(4) 0.24152(2) 0.02995(13) Uani 0.9 1 d . . P A 1
Br1 Br 0.82693(7) 0.29880(6) 0.20942(3) 0.05607(19) Uani 0.9 1 d . . P A 1
C1 C 0.7836(4) 0.4959(4) 0.2949(2) 0.0316(11) Uani 0.9 1 d D . P A 1
C2 C 0.7197(4) 0.4379(4) 0.3240(2) 0.0311(11) Uani 0.9 1 d D . P A 1
C3 C 0.7135(4) 0.3827(4) 0.3874(2) 0.0304(11) Uani 0.9 1 d D . P A 1
H3A H 0.705355 0.439081 0.410006 0.037 Uiso 0.9 1 calc R U P A 1
H3B H 0.638161 0.366919 0.391066 0.037 Uiso 0.9 1 calc R U P A 1
N1 N 0.8261(3) 0.2701(3) 0.41275(18) 0.0304(9) Uani 0.9 1 d D . P A 1
C4 C 0.9271(4) 0.2643(4) 0.4510(2) 0.0334(11) Uani 0.9 1 d D . P A 1
H4A H 0.962697 0.185319 0.480804 0.040 Uiso 0.9 1 calc R U P A 1
H4B H 0.888973 0.324688 0.472327 0.040 Uiso 0.9 1 calc R U P A 1
C5 C 1.0370(4) 0.2841(4) 0.4205(2) 0.0321(11) Uani 0.9 1 d D . P A 1
C6 C 1.0193(4) 0.4132(4) 0.4087(2) 0.0343(12) Uani 0.9 1 d D . P A 1
H6A H 1.031385 0.426456 0.446900 0.041 Uiso 0.9 1 calc R U P A 1
H6B H 1.085832 0.423156 0.385016 0.041 Uiso 0.9 1 calc R U P A 1
N2 N 0.8960(4) 0.5067(3) 0.37771(17) 0.0327(9) Uani 0.9 1 d D . P A 1
C7 C 0.8776(4) 0.5328(4) 0.3130(2) 0.0340(12) Uani 0.9 1 d D . P A 1
H7A H 0.958576 0.490414 0.298718 0.041 Uiso 0.9 1 calc R U P A 1
H7B H 0.849204 0.619211 0.294378 0.041 Uiso 0.9 1 calc R U P A 1
S1 S 0.81250(13) 0.14935(11) 0.41422(6) 0.0361(3) Uani 0.9 1 d D . P A 1
O1 O 0.9342(3) 0.0526(3) 0.43240(16) 0.0398(10) Uani 0.9 1 d D . P A 1
O2 O 0.7441(4) 0.1725(3) 0.35949(18) 0.0501(10) Uani 0.9 1 d D . P A 1
C8 C 0.7163(4) 0.1294(4) 0.4705(2) 0.0399(13) Uani 0.9 1 d D . P A 1
C9 C 0.5988(5) 0.1388(5) 0.4552(3) 0.0592(18) Uani 0.9 1 d D . P A 1
H9 H 0.569202 0.156983 0.415175 0.071 Uiso 0.9 1 calc R U P A 1
C10 C 0.5259(6) 0.1210(5) 0.4996(4) 0.075(2) Uani 0.9 1 d D . P A 1
H10 H 0.444788 0.128866 0.489373 0.090 Uiso 0.9 1 calc R U P A 1
C11 C 0.5663(6) 0.0924(5) 0.5579(4) 0.068(2) Uani 0.9 1 d D . P A 1
C12 C 0.6847(6) 0.0831(5) 0.5719(3) 0.0569(17) Uani 0.9 1 d D . P A 1
H12 H 0.714549 0.063707 0.612063 0.068 Uiso 0.9 1 calc R U P A 1
C13 C 0.7595(5) 0.1013(5) 0.5287(2) 0.0448(13) Uani 0.9 1 d D . P A 1
H13 H 0.840155 0.094685 0.538943 0.054 Uiso 0.9 1 calc R U P A 1
C14 C 0.4896(8) 0.0676(7) 0.6086(5) 0.121(4) Uani 0.9 1 d D . P A 1
H14A H 0.415747 0.063595 0.593021 0.181 Uiso 0.9 1 calc R U P A 1
H14B H 0.462621 0.131744 0.627340 0.181 Uiso 0.9 1 calc R U P A 1
H14C H 0.541430 -0.008312 0.637745 0.181 Uiso 0.9 1 calc R U P A 1
C15 C 1.1554(5) 0.2108(5) 0.4654(2) 0.0408(15) Uani 0.9 1 d D . P A 1
H15A H 1.139563 0.234464 0.501745 0.061 Uiso 0.9 1 calc R U P A 1
H15B H 1.225588 0.225617 0.448749 0.061 Uiso 0.9 1 calc R U P A 1
H15C H 1.176221 0.125931 0.474233 0.061 Uiso 0.9 1 calc R U P A 1
C16 C 1.0610(5) 0.2420(5) 0.3658(2) 0.0375(12) Uani 0.9 1 d D . P A 1
H16A H 1.076335 0.158195 0.376065 0.056 Uiso 0.9 1 calc R U P A 1
H16B H 1.134478 0.250652 0.349534 0.056 Uiso 0.9 1 calc R U P A 1
H16C H 0.987641 0.290052 0.336316 0.056 Uiso 0.9 1 calc R U P A 1
S2 S 0.82163(11) 0.61847(10) 0.40342(6) 0.0337(3) Uani 0.9 1 d D . P A 1
O3 O 0.8445(4) 0.5742(3) 0.46625(16) 0.0382(9) Uani 0.9 1 d D . P A 1
O4 O 0.6959(3) 0.6752(3) 0.37473(17) 0.0388(10) Uani 0.9 1 d D . P A 1
C17 C 0.8890(4) 0.7191(4) 0.3784(2) 0.0342(11) Uani 0.9 1 d D . P A 1
C18 C 1.0064(4) 0.6930(4) 0.4039(2) 0.0346(11) Uani 0.9 1 d D . P A 1
H18 H 1.049433 0.622483 0.435355 0.042 Uiso 0.9 1 calc R U P A 1
C19 C 1.0594(5) 0.7709(4) 0.3829(2) 0.0387(12) Uani 0.9 1 d D . P A 1
H19 H 1.139977 0.752833 0.400011 0.046 Uiso 0.9 1 calc R U P A 1
C20 C 0.9983(5) 0.8747(4) 0.3374(2) 0.0383(12) Uani 0.9 1 d D . P A 1
C21 C 0.8809(5) 0.9001(4) 0.3140(2) 0.0415(13) Uani 0.9 1 d D . P A 1
H21 H 0.836656 0.972305 0.283724 0.050 Uiso 0.9 1 calc R U P A 1
C22 C 0.8249(5) 0.8225(4) 0.3336(2) 0.0397(12) Uani 0.9 1 d D . P A 1
H22 H 0.744313 0.840640 0.316433 0.048 Uiso 0.9 1 calc R U P A 1
C23 C 1.0567(6) 0.9602(5) 0.3158(3) 0.0513(14) Uani 0.9 1 d D . P A 1
H23A H 1.055161 1.000580 0.345478 0.077 Uiso 0.9 1 calc R U P A 1
H23B H 1.009210 1.019390 0.278896 0.077 Uiso 0.9 1 calc R U P A 1
H23C H 1.143669 0.916235 0.308911 0.077 Uiso 0.9 1 calc R U P A 1
C24 C 0.5608(4) 0.5636(4) 0.1801(2) 0.0359(10) Uani 1 1 d . . . . .
C25 C 0.4528(4) 0.5429(4) 0.1806(2) 0.0365(10) Uani 1 1 d . . . . .
C26 C 0.3555(4) 0.6163(4) 0.1345(2) 0.0405(11) Uani 1 1 d . . . . .
H26 H 0.281796 0.603755 0.134619 0.049 Uiso 1 1 calc R U . . .
C27 C 0.3628(4) 0.7062(4) 0.0890(2) 0.0388(11) Uani 1 1 d . . . . .
C28 C 0.4720(4) 0.7235(4) 0.0900(2) 0.0395(11) Uani 1 1 d . . . . .
H28 H 0.478699 0.784751 0.059229 0.047 Uiso 1 1 calc R U . . .
C29 C 0.5715(4) 0.6537(4) 0.1346(2) 0.0370(10) Uani 1 1 d . . . . .
C30 C 0.4366(5) 0.4472(4) 0.2290(2) 0.0462(12) Uani 1 1 d . . . . .
H30 H 0.519190 0.405010 0.253892 0.055 Uiso 1 1 calc R U . . .
Si1 Si 0.32328(13) 0.51573(14) 0.27967(7) 0.0518(4) Uani 1 1 d . . . . .
C31 C 0.3672(5) 0.6250(5) 0.2992(3) 0.0596(15) Uani 1 1 d . . . . .
H31A H 0.306540 0.665110 0.323810 0.089 Uiso 1 1 calc R U . . .
H31B H 0.367198 0.684076 0.263176 0.089 Uiso 1 1 calc R U . . .
H31C H 0.451117 0.583377 0.321044 0.089 Uiso 1 1 calc R U . . .
C32 C 0.3385(5) 0.3955(5) 0.3480(3) 0.0604(16) Uani 1 1 d . . . . .
H32A H 0.425589 0.354608 0.366088 0.091 Uiso 1 1 calc R U . . .
H32B H 0.314157 0.338342 0.338028 0.091 Uiso 1 1 calc R U . . .
H32C H 0.283591 0.430468 0.375819 0.091 Uiso 1 1 calc R U . . .
C33 C 0.1557(5) 0.5954(6) 0.2467(3) 0.0701(19) Uani 1 1 d . . . . .
H33A H 0.128759 0.538347 0.238401 0.105 Uiso 1 1 calc R U . . .
H33B H 0.147504 0.656600 0.209909 0.105 Uiso 1 1 calc R U . . .
H33C H 0.103019 0.632874 0.274386 0.105 Uiso 1 1 calc R U . . .
Si2 Si 0.42456(15) 0.32701(14) 0.20186(8) 0.0599(4) Uani 1 1 d . . . . .
C34 C 0.5038(8) 0.1847(6) 0.2602(4) 0.100(3) Uani 1 1 d . . . . .
H34A H 0.505790 0.119641 0.245976 0.149 Uiso 1 1 calc R U . . .
H34B H 0.457971 0.187586 0.295034 0.149 Uiso 1 1 calc R U . . .
H34C H 0.589691 0.171356 0.270634 0.149 Uiso 1 1 calc R U . . .
C35 C 0.2601(7) 0.3518(7) 0.1843(5) 0.125(4) Uani 1 1 d . . . . .
H35A H 0.211625 0.433738 0.159647 0.188 Uiso 1 1 calc R U . . .
H35B H 0.221803 0.338180 0.220923 0.188 Uiso 1 1 calc R U . . .
H35C H 0.260494 0.296346 0.163033 0.188 Uiso 1 1 calc R U . . .
C36 C 0.4996(8) 0.3192(6) 0.1354(4) 0.109(3) Uani 1 1 d . . . . .
H36A H 0.588572 0.298771 0.143644 0.163 Uiso 1 1 calc R U . . .
H36B H 0.459514 0.396497 0.105344 0.163 Uiso 1 1 calc R U . . .
H36C H 0.491510 0.258095 0.121022 0.163 Uiso 1 1 calc R U . . .
C37 C 0.2594(5) 0.7819(5) 0.0370(2) 0.0496(13) Uani 1 1 d . . . . .
C38 C 0.1473(6) 0.7593(6) 0.0447(3) 0.0751(19) Uani 1 1 d . . . . .
H38A H 0.170795 0.674763 0.049871 0.113 Uiso 1 1 calc R U . . .
H38B H 0.086188 0.807465 0.009743 0.113 Uiso 1 1 calc R U . . .
H38C H 0.110056 0.780535 0.079497 0.113 Uiso 1 1 calc R U . . .
C39 C 0.3176(7) 0.7435(9) -0.0183(3) 0.099(3) Uani 1 1 d . . . . .
H39A H 0.398709 0.747199 -0.021373 0.148 Uiso 1 1 calc R U . . .
H39B H 0.260832 0.797457 -0.053976 0.148 Uiso 1 1 calc R U . . .
H39C H 0.329439 0.661970 -0.014051 0.148 Uiso 1 1 calc R U . . .
C40 C 0.2310(6) 0.9106(6) 0.0228(3) 0.086(2) Uani 1 1 d . . . . .
H40A H 0.198930 0.939464 0.056606 0.129 Uiso 1 1 calc R U . . .
H40B H 0.167672 0.955967 -0.011501 0.129 Uiso 1 1 calc R U . . .
H40C H 0.307618 0.920762 0.013872 0.129 Uiso 1 1 calc R U . . .
C41 C 0.6882(4) 0.6758(4) 0.1306(2) 0.0446(12) Uani 1 1 d . . . . .
H41 H 0.746013 0.613067 0.165487 0.054 Uiso 1 1 calc R U . . .
Si3 Si 0.65764(13) 0.81941(12) 0.14765(7) 0.0486(4) Uani 1 1 d . . . . .
C42 C 0.5820(5) 0.8196(5) 0.2174(2) 0.0519(14) Uani 1 1 d . . . . .
H42A H 0.566506 0.893035 0.227086 0.078 Uiso 1 1 calc R U . . .
H42B H 0.637506 0.750822 0.249357 0.078 Uiso 1 1 calc R U . . .
H42C H 0.502274 0.815033 0.212245 0.078 Uiso 1 1 calc R U . . .
C43 C 0.5495(5) 0.9557(5) 0.0896(3) 0.0579(15) Uani 1 1 d . . . . .
H43A H 0.467416 0.954854 0.086235 0.087 Uiso 1 1 calc R U . . .
H43B H 0.584391 0.957066 0.051714 0.087 Uiso 1 1 calc R U . . .
H43C H 0.540148 1.026703 0.100316 0.087 Uiso 1 1 calc R U . . .
C44 C 0.8104(5) 0.8278(5) 0.1566(3) 0.0674(17) Uani 1 1 d . . . . .
H44A H 0.795507 0.901102 0.166323 0.101 Uiso 1 1 calc R U . . .
H44B H 0.849266 0.827778 0.119764 0.101 Uiso 1 1 calc R U . . .
H44C H 0.866321 0.758869 0.188421 0.101 Uiso 1 1 calc R U . . .
Si4 Si 0.77589(14) 0.63936(14) 0.06597(7) 0.0559(4) Uani 1 1 d . . . . .
C45 C 0.7370(6) 0.5310(6) 0.0422(3) 0.0704(17) Uani 1 1 d . . . . .
H45A H 0.785377 0.509739 0.009802 0.106 Uiso 1 1 calc R U . . .
H45B H 0.647246 0.566953 0.028927 0.106 Uiso 1 1 calc R U . . .
H45C H 0.757997 0.459234 0.075420 0.106 Uiso 1 1 calc R U . . .
C46 C 0.7401(7) 0.7719(6) 0.0005(3) 0.089(2) Uani 1 1 d . . . . .
H46A H 0.791569 0.747232 -0.030452 0.133 Uiso 1 1 calc R U . . .
H46B H 0.758852 0.830848 0.012022 0.133 Uiso 1 1 calc R U . . .
H46C H 0.651198 0.807087 -0.014243 0.133 Uiso 1 1 calc R U . . .
C47 C 0.9474(6) 0.5680(7) 0.0914(3) 0.083(2) Uani 1 1 d . . . . .
H47A H 0.965832 0.500996 0.126961 0.125 Uiso 1 1 calc R U . . .
H47B H 0.970986 0.626503 0.100356 0.125 Uiso 1 1 calc R U . . .
H47C H 0.995211 0.539115 0.060350 0.125 Uiso 1 1 calc R U . . .
C48 C 0.3958(6) 0.5251(5) 0.4655(3) 0.0717(19) Uani 1 1 d . . . . .
H48 H 0.322830 0.543142 0.441347 0.086 Uiso 1 1 calc R U . . .
C49 C 0.4497(7) 0.6026(5) 0.4552(3) 0.0685(18) Uani 1 1 d . . . . .
H49 H 0.414239 0.674176 0.423676 0.082 Uiso 1 1 calc R U . . .
C50 C 0.5532(5) 0.5782(5) 0.4894(3) 0.0576(15) Uani 1 1 d . . . . .
H50 H 0.590112 0.632613 0.482205 0.069 Uiso 1 1 calc R U . . .
C51 C 1.0797(15) -0.0600(10) 0.1661(5) 0.092(5) Uani 0.69(2) 1 d . . P . .
H51 H 1.066471 -0.130082 0.177746 0.110 Uiso 0.69(2) 1 calc R U P . .
C52 C 0.9897(9) 0.0392(10) 0.1382(4) 0.070(3) Uani 0.700(19) 1 d . . P . .
H52 H 0.910714 0.041400 0.128800 0.084 Uiso 0.700(19) 1 calc R U P . .
C53 C 1.0047(9) 0.1411(8) 0.1219(4) 0.059(3) Uani 0.673(18) 1 d . . P . .
H53 H 0.937180 0.213454 0.100445 0.071 Uiso 0.673(18) 1 calc R U P . .
C54 C 1.1154(10) 0.1400(9) 0.1360(4) 0.069(3) Uani 0.699(19) 1 d . . P . .
H54 H 1.123369 0.212757 0.125756 0.082 Uiso 0.699(19) 1 calc R U P . .
C55 C 1.2136(9) 0.0394(14) 0.1639(5) 0.092(5) Uani 0.72(2) 1 d . . P . .
H55 H 1.291953 0.038765 0.172966 0.110 Uiso 0.72(2) 1 calc R U P . .
C56 C 1.1967(17) -0.0660(13) 0.1793(5) 0.135(9) Uani 0.74(3) 1 d . . P . .
H56 H 1.264516 -0.140185 0.198599 0.163 Uiso 0.74(3) 1 calc R U P . .
Ge2 Ge 0.7210(5) 0.4334(4) 0.2179(2) 0.02995(13) Uani 0.1 1 d . . P A 2
Br2 Br 0.8458(6) 0.2794(7) 0.1786(3) 0.0609(17) Uani 0.1 1 d . . P A 2
C16A C 1.084(4) 0.222(3) 0.3508(13) 0.040 Uiso 0.1 1 d D U P A 2
H16D H 1.007634 0.255084 0.323659 0.040 Uiso 0.1 1 calc R U P A 2
H16E H 1.118864 0.134718 0.362900 0.040 Uiso 0.1 1 calc R U P A 2
H16F H 1.145782 0.246896 0.330909 0.040 Uiso 0.1 1 calc R U P A 2
C1A C 0.804(3) 0.475(3) 0.2760(13) 0.040 Uiso 0.1 1 d D U P A 2
C2A C 0.738(3) 0.416(3) 0.3028(13) 0.040 Uiso 0.1 1 d D U P A 2
C7A C 0.893(3) 0.512(3) 0.2984(10) 0.040 Uiso 0.1 1 d D U P A 2
H7AA H 0.975951 0.471833 0.284932 0.040 Uiso 0.1 1 calc R U P A 2
H7AB H 0.864030 0.598926 0.280370 0.040 Uiso 0.1 1 calc R U P A 2
C3A C 0.728(3) 0.363(2) 0.3658(12) 0.040 Uiso 0.1 1 d D U P A 2
H3AA H 0.716052 0.421692 0.387754 0.040 Uiso 0.1 1 calc R U P A 2
H3AB H 0.653965 0.345858 0.368532 0.040 Uiso 0.1 1 calc R U P A 2
N2A N 0.910(2) 0.4862(17) 0.3630(9) 0.040 Uiso 0.1 1 d D U P A 2
N1A N 0.842(2) 0.2526(15) 0.3931(12) 0.040 Uiso 0.1 1 d D U P A 2
C6A C 1.036(2) 0.3952(18) 0.3932(16) 0.040 Uiso 0.1 1 d D U P A 2
H6AA H 1.048660 0.408227 0.431351 0.040 Uiso 0.1 1 calc R U P A 2
H6AB H 1.100817 0.406628 0.368788 0.040 Uiso 0.1 1 calc R U P A 2
S2A S 0.83616(16) 0.59319(6) 0.39188(2) 0.0337(3) Uani 0.1 1 d D . P A 2
C4A C 0.940(2) 0.249(3) 0.4318(13) 0.040 Uiso 0.1 1 d D U P A 2
H4AA H 0.973292 0.171405 0.462614 0.040 Uiso 0.1 1 calc R U P A 2
H4AB H 0.899404 0.311299 0.451821 0.040 Uiso 0.1 1 calc R U P A 2
S1A S 0.8282(11) 0.1301(11) 0.3965(5) 0.0361(3) Uani 0.1 1 d D . P A 2
C5A C 1.053(2) 0.2661(19) 0.4045(12) 0.040 Uiso 0.1 1 d D U P A 2
O3A O 0.861(3) 0.550(3) 0.4544(7) 0.040 Uiso 0.1 1 d D U P A 2
O4A O 0.7106(17) 0.650(3) 0.3630(15) 0.040 Uiso 0.1 1 d D U P A 2
C17A C 0.90245(13) 0.69484(5) 0.36461(2) 0.040 Uiso 0.1 1 d DG U P A 2
C18A C 1.02129(14) 0.66872(7) 0.38838(4) 0.040 Uiso 0.1 1 d DG U P A 2
H18A H 1.066077 0.597019 0.418905 0.040 Uiso 0.1 1 calc R U P A 2
C19A C 1.07460(15) 0.74750(10) 0.36749(6) 0.040 Uiso 0.1 1 d DG U P A 2
H19A H 1.155820 0.729643 0.383731 0.040 Uiso 0.1 1 calc R U P A 2
C20A C 1.00907(17) 0.85240(10) 0.32282(5) 0.040 Uiso 0.1 1 d DG U P A 2
C21A C 0.89023(18) 0.87853(7) 0.29906(4) 0.040 Uiso 0.1 1 d DG U P A 2
H21A H 0.845443 0.950229 0.268532 0.040 Uiso 0.1 1 calc R U P A 2
C22A C 0.83692(15) 0.79975(6) 0.31995(2) 0.040 Uiso 0.1 1 d DG U P A 2
H22A H 0.755698 0.817607 0.303704 0.040 Uiso 0.1 1 calc R U P A 2
O1A O 0.952(2) 0.038(3) 0.4169(15) 0.040 Uiso 0.1 1 d D U P A 2
O2A O 0.768(3) 0.147(3) 0.3408(9) 0.040 Uiso 0.1 1 d D U P A 2
C8A C 0.7283(4) 0.12006(2) 0.45206(10) 0.040 Uiso 0.1 1 d D U P A 2
C15A C 1.168(3) 0.195(4) 0.4517(16) 0.040 Uiso 0.1 1 d D U P A 2
H15D H 1.199475 0.109680 0.455526 0.040 Uiso 0.1 1 calc R U P A 2
H15E H 1.143132 0.208497 0.489656 0.040 Uiso 0.1 1 calc R U P A 2
H15F H 1.234057 0.220670 0.440009 0.040 Uiso 0.1 1 calc R U P A 2
C9A C 0.6155(6) 0.11725(4) 0.43870(16) 0.040 Uiso 0.1 1 d D U P A 2
H9A H 0.589065 0.125299 0.399524 0.040 Uiso 0.1 1 calc R U P A 2
C13A C 0.7631(7) 0.10809(4) 0.50935(15) 0.040 Uiso 0.1 1 d D U P A 2
H13A H 0.839966 0.109948 0.518683 0.040 Uiso 0.1 1 calc R U P A 2
C10A C 0.5429(15) 0.10247(12) 0.4838(5) 0.040 Uiso 0.1 1 d D U P A 2
H10A H 0.466025 0.100589 0.474536 0.040 Uiso 0.1 1 calc R U P A 2
C12A C 0.6890(14) 0.09349(12) 0.5533(5) 0.040 Uiso 0.1 1 d D U P A 2
H12A H 0.715248 0.085427 0.592541 0.040 Uiso 0.1 1 calc R U P A 2
C11A C 0.5757(14) 0.09040(12) 0.5410(5) 0.040 Uiso 0.1 1 d D U P A 2
C23A C 1.0634(4) 0.94075(15) 0.29872(5) 0.040 Uiso 0.1 1 d D U P A 2
H23D H 1.122110 0.934951 0.329347 0.040 Uiso 0.1 1 calc R U P A 2
H23E H 0.995511 1.021507 0.286445 0.040 Uiso 0.1 1 calc R U P A 2
H23F H 1.107692 0.923003 0.264756 0.040 Uiso 0.1 1 calc R U P A 2
C14A C 0.4967(19) 0.07385(14) 0.5920(6) 0.040 Uiso 0.1 1 d D U P A 2
H14D H 0.533145 -0.009928 0.615548 0.040 Uiso 0.1 1 calc R U P A 2
H14E H 0.410733 0.097588 0.576043 0.040 Uiso 0.1 1 calc R U P A 2
H14F H 0.496041 0.123353 0.616943 0.040 Uiso 0.1 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
Ge1 Br1 2.3207(9) . y
Ge1 C1 1.901(5) . y
Ge1 C2 1.906(5) . y
Ge1 C24 1.939(4) . y
C1 C2 1.336(6) . ?
C1 C7 1.488(6) . ?
C2 C3 1.496(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 N1 1.477(5) . ?
N1 C4 1.477(6) . ?
N1 S1 1.627(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.554(7) . ?
C5 C6 1.539(6) . ?
C5 C15 1.545(6) . ?
C5 C16 1.519(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 N2 1.485(5) . ?
N2 C7 1.480(6) . ?
N2 S2 1.622(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
S1 O1 1.429(3) . ?
S1 O2 1.433(4) . ?
S1 C8 1.773(5) . ?
C8 C9 1.389(7) . ?
C8 C13 1.377(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.370(10) . ?
C11 C12 1.391(9) . ?
C11 C14 1.538(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(7) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
S2 O3 1.430(4) . ?
S2 O4 1.436(3) . ?
S2 C17 1.763(5) . ?
C17 C18 1.389(6) . ?
C17 C22 1.379(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.379(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(7) . ?
C20 C21 1.374(7) . ?
C20 C23 1.509(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.398(7) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.409(6) . ?
C24 C29 1.405(6) . ?
C24 Ge2 1.948(6) . y
C25 C26 1.410(6) . ?
C25 C30 1.518(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(6) . ?
C27 C28 1.400(6) . ?
C27 C37 1.540(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.398(6) . ?
C29 C41 1.517(6) . ?
C30 H30 1.0000 . ?
C30 Si1 1.884(6) . ?
C30 Si2 1.892(5) . ?
Si1 C31 1.861(6) . ?
Si1 C32 1.867(5) . ?
Si1 C33 1.873(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
Si2 C34 1.844(6) . ?
Si2 C35 1.868(7) . ?
Si2 C36 1.801(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.470(8) . ?
C37 C39 1.574(9) . ?
C37 C40 1.492(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41 1.0000 . ?
C41 Si3 1.893(5) . ?
C41 Si4 1.891(6) . ?
Si3 C42 1.865(6) . ?
Si3 C43 1.870(5) . ?
Si3 C44 1.872(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
Si4 C45 1.863(7) . ?
Si4 C46 1.870(6) . ?
Si4 C47 1.871(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C49 1.365(9) . ?
C48 C50 1.366(8) 2_666 ?
C49 H49 0.9500 . ?
C49 C50 1.353(9) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.279(16) . ?
C51 C56 1.39(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.354(13) . ?
C53 H53 0.9500 . ?
C53 C54 1.349(13) . ?
C54 H54 0.9500 . ?
C54 C55 1.332(15) . ?
C55 H55 0.9500 . ?
C55 C56 1.41(2) . ?
C56 H56 0.9500 . ?
Ge2 Br2 2.348(10) . y
Ge2 C1A 2.01(3) . y
Ge2 C2A 1.97(3) . y
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C16A C5A 1.514(19) . ?
C1A C2A 1.342(19) . ?
C1A C7A 1.488(19) . ?
C2A C3A 1.49(2) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A N2A 1.477(18) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A N1A 1.480(18) . ?
N2A C6A 1.491(18) . ?
N2A S2A 1.620(15) . ?
N1A C4A 1.472(18) . ?
N1A S1A 1.637(16) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C5A 1.539(18) . ?
S2A O3A 1.424(15) . ?
S2A O4A 1.436(16) . ?
S2A C17A 1.773(2) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.548(18) . ?
S1A O1A 1.431(16) . ?
S1A O2A 1.430(16) . ?
S1A C8A 1.769(12) . ?
C5A C15A 1.546(18) . ?
C17A C18A 1.3900 . ?
C17A C22A 1.3900 . ?
C18A H18A 0.9500 . ?
C18A C19A 1.3900 . ?
C19A H19A 0.9500 . ?
C19A C20A 1.3900 . ?
C20A C21A 1.3900 . ?
C20A C23A 1.513(4) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.3900 . ?
C22A H22A 0.9500 . ?
C8A C9A 1.393(9) . ?
C8A C13A 1.376(5) . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C9A H9A 0.9500 . ?
C9A C10A 1.381(12) . ?
C13A H13A 0.9500 . ?
C13A C12A 1.375(12) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.368(14) . ?
C12A H12A 0.9500 . ?
C12A C11A 1.394(17) . ?
C11A C14A 1.538(15) . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 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 Ge1 Br1 113.68(15) . . y
C1 Ge1 C2 41.09(19) . . y
C1 Ge1 C24 130.43(19) . . y
C2 Ge1 Br1 115.65(14) . . y
C2 Ge1 C24 133.6(2) . . y
C24 Ge1 Br1 107.59(15) . . y
C2 C1 Ge1 69.7(3) . . ?
C2 C1 C7 134.3(5) . . ?
C7 C1 Ge1 154.9(4) . . ?
C1 C2 Ge1 69.3(3) . . ?
C1 C2 C3 135.2(4) . . ?
C3 C2 Ge1 154.3(4) . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
N1 C3 C2 111.7(4) . . ?
N1 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
C3 N1 S1 115.6(3) . . ?
C4 N1 C3 121.5(4) . . ?
C4 N1 S1 120.1(3) . . ?
N1 C4 H4A 108.0 . . ?
N1 C4 H4B 108.0 . . ?
N1 C4 C5 117.1(4) . . ?
H4A C4 H4B 107.3 . . ?
C5 C4 H4A 108.0 . . ?
C5 C4 H4B 108.0 . . ?
C6 C5 C4 111.9(4) . . ?
C6 C5 C15 103.8(4) . . ?
C15 C5 C4 107.1(4) . . ?
C16 C5 C4 112.0(4) . . ?
C16 C5 C6 112.7(4) . . ?
C16 C5 C15 108.7(4) . . ?
C5 C6 H6A 108.4 . . ?
C5 C6 H6B 108.4 . . ?
H6A C6 H6B 107.4 . . ?
N2 C6 C5 115.7(4) . . ?
N2 C6 H6A 108.4 . . ?
N2 C6 H6B 108.4 . . ?
C6 N2 S2 118.8(3) . . ?
C7 N2 C6 117.4(4) . . ?
C7 N2 S2 115.6(3) . . ?
C1 C7 H7A 109.2 . . ?
C1 C7 H7B 109.2 . . ?
N2 C7 C1 111.9(4) . . ?
N2 C7 H7A 109.2 . . ?
N2 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
N1 S1 C8 106.5(2) . . ?
O1 S1 N1 107.1(2) . . ?
O1 S1 O2 121.1(2) . . ?
O1 S1 C8 107.3(2) . . ?
O2 S1 N1 107.0(2) . . ?
O2 S1 C8 106.9(3) . . ?
C9 C8 S1 119.1(5) . . ?
C13 C8 S1 120.2(4) . . ?
C13 C8 C9 120.6(5) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.4(6) . . ?
C10 C9 H9 120.8 . . ?
C9 C10 H10 118.8 . . ?
C11 C10 C9 122.5(6) . . ?
C11 C10 H10 118.8 . . ?
C10 C11 C12 117.8(6) . . ?
C10 C11 C14 123.8(7) . . ?
C12 C11 C14 118.3(8) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.3(6) . . ?
C13 C12 H12 119.4 . . ?
C8 C13 C12 119.4(5) . . ?
C8 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 C15 H15A 109.5 . . ?
C5 C15 H15B 109.5 . . ?
C5 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C5 C16 H16A 109.5 . . ?
C5 C16 H16B 109.5 . . ?
C5 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 S2 C17 106.7(2) . . ?
O3 S2 N2 107.3(2) . . ?
O3 S2 O4 120.4(2) . . ?
O3 S2 C17 109.0(2) . . ?
O4 S2 N2 105.7(2) . . ?
O4 S2 C17 107.0(2) . . ?
C18 C17 S2 119.6(3) . . ?
C22 C17 S2 119.6(4) . . ?
C22 C17 C18 120.7(4) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.0(4) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 119.1 . . ?
C18 C19 C20 121.7(5) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 C23 121.0(5) . . ?
C21 C20 C19 118.1(4) . . ?
C21 C20 C23 120.9(5) . . ?
C20 C21 H21 119.1 . . ?
C20 C21 C22 121.8(5) . . ?
C22 C21 H21 119.1 . . ?
C17 C22 C21 118.6(5) . . ?
C17 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 Ge1 118.4(3) . . ?
C25 C24 Ge2 119.6(4) . . ?
C29 C24 Ge1 120.6(3) . . ?
C29 C24 C25 120.9(4) . . ?
C29 C24 Ge2 114.0(3) . . ?
C24 C25 C26 117.9(4) . . ?
C24 C25 C30 122.8(4) . . ?
C26 C25 C30 119.3(4) . . ?
C25 C26 H26 118.6 . . ?
C27 C26 C25 122.7(4) . . ?
C27 C26 H26 118.6 . . ?
C26 C27 C28 117.6(4) . . ?
C26 C27 C37 122.6(4) . . ?
C28 C27 C37 119.7(4) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 C27 122.3(4) . . ?
C29 C28 H28 118.9 . . ?
C24 C29 C41 122.8(4) . . ?
C28 C29 C24 118.6(4) . . ?
C28 C29 C41 118.6(4) . . ?
C25 C30 H30 103.5 . . ?
C25 C30 Si1 110.5(3) . . ?
C25 C30 Si2 113.4(4) . . ?
Si1 C30 H30 103.5 . . ?
Si1 C30 Si2 120.2(3) . . ?
Si2 C30 H30 103.5 . . ?
C31 Si1 C30 108.1(2) . . ?
C31 Si1 C32 109.2(3) . . ?
C31 Si1 C33 108.1(3) . . ?
C32 Si1 C30 108.5(3) . . ?
C32 Si1 C33 109.0(3) . . ?
C33 Si1 C30 114.0(3) . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 Si2 C30 107.7(3) . . ?
C34 Si2 C35 108.5(4) . . ?
C35 Si2 C30 114.0(3) . . ?
C36 Si2 C30 109.7(3) . . ?
C36 Si2 C34 110.2(4) . . ?
C36 Si2 C35 106.8(5) . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C27 C37 C39 105.8(5) . . ?
C38 C37 C27 113.1(4) . . ?
C38 C37 C39 107.6(5) . . ?
C38 C37 C40 113.3(5) . . ?
C40 C37 C27 111.3(4) . . ?
C40 C37 C39 105.0(6) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C29 C41 H41 103.4 . . ?
C29 C41 Si3 110.8(3) . . ?
C29 C41 Si4 113.4(4) . . ?
Si3 C41 H41 103.4 . . ?
Si4 C41 H41 103.4 . . ?
Si4 C41 Si3 120.2(2) . . ?
C42 Si3 C41 108.4(2) . . ?
C42 Si3 C43 107.0(3) . . ?
C42 Si3 C44 110.1(3) . . ?
C43 Si3 C41 113.6(3) . . ?
C43 Si3 C44 108.7(3) . . ?
C44 Si3 C41 109.0(3) . . ?
Si3 C42 H42A 109.5 . . ?
Si3 C42 H42B 109.5 . . ?
Si3 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si3 C43 H43A 109.5 . . ?
Si3 C43 H43B 109.5 . . ?
Si3 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si3 C44 H44A 109.5 . . ?
Si3 C44 H44B 109.5 . . ?
Si3 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 Si4 C41 109.7(3) . . ?
C45 Si4 C46 107.9(4) . . ?
C45 Si4 C47 108.5(3) . . ?
C46 Si4 C41 113.9(3) . . ?
C46 Si4 C47 109.2(3) . . ?
C47 Si4 C41 107.6(3) . . ?
Si4 C45 H45A 109.5 . . ?
Si4 C45 H45B 109.5 . . ?
Si4 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si4 C46 H46A 109.5 . . ?
Si4 C46 H46B 109.5 . . ?
Si4 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si4 C47 H47A 109.5 . . ?
Si4 C47 H47B 109.5 . . ?
Si4 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 H48 120.0 . . ?
C49 C48 C50 119.9(6) . 2_666 ?
C50 C48 H48 120.0 2_666 . ?
C48 C49 H49 119.7 . . ?
C50 C49 C48 120.6(5) . . ?
C50 C49 H49 119.7 . . ?
C48 C50 H50 120.3 2_666 . ?
C49 C50 C48 119.5(5) . 2_666 ?
C49 C50 H50 120.3 . . ?
C52 C51 H51 119.8 . . ?
C52 C51 C56 120.4(12) . . ?
C56 C51 H51 119.8 . . ?
C51 C52 H52 119.4 . . ?
C51 C52 C53 121.3(11) . . ?
C53 C52 H52 119.4 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.2(9) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 119.2 . . ?
C55 C54 C53 121.6(11) . . ?
C55 C54 H54 119.2 . . ?
C54 C55 H55 121.4 . . ?
C54 C55 C56 117.3(11) . . ?
C56 C55 H55 121.4 . . ?
C51 C56 C55 119.2(10) . . ?
C51 C56 H56 120.4 . . ?
C55 C56 H56 120.4 . . ?
C24 Ge2 Br2 124.9(3) . . y
C24 Ge2 C1A 112.3(10) . . y
C24 Ge2 C2A 110.6(11) . . y
C1A Ge2 Br2 118.7(10) . . y
C2A Ge2 Br2 121.6(11) . . y
C2A Ge2 C1A 39.4(7) . . y
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C5A C16A H16D 109.5 . . ?
C5A C16A H16E 109.5 . . ?
C5A C16A H16F 109.5 . . ?
C2A C1A Ge2 68.7(16) . . ?
C2A C1A C7A 133(2) . . ?
C7A C1A Ge2 157(2) . . ?
C1A C2A Ge2 71.9(17) . . ?
C1A C2A C3A 133(3) . . ?
C3A C2A Ge2 154(3) . . ?
C1A C7A H7AA 108.5 . . ?
C1A C7A H7AB 108.5 . . ?
H7AA C7A H7AB 107.5 . . ?
N2A C7A C1A 115(2) . . ?
N2A C7A H7AA 108.5 . . ?
N2A C7A H7AB 108.5 . . ?
C2A C3A H3AA 109.3 . . ?
C2A C3A H3AB 109.3 . . ?
H3AA C3A H3AB 108.0 . . ?
N1A C3A C2A 111(2) . . ?
N1A C3A H3AA 109.3 . . ?
N1A C3A H3AB 109.3 . . ?
C7A N2A C6A 116(2) . . ?
C7A N2A S2A 118.5(17) . . ?
C6A N2A S2A 116.7(17) . . ?
C3A N1A S1A 114.5(18) . . ?
C4A N1A C3A 122(2) . . ?
C4A N1A S1A 120.0(16) . . ?
N2A C6A H6AA 108.8 . . ?
N2A C6A H6AB 108.8 . . ?
N2A C6A C5A 113.7(19) . . ?
H6AA C6A H6AB 107.7 . . ?
C5A C6A H6AA 108.8 . . ?
C5A C6A H6AB 108.8 . . ?
N2A S2A C17A 103.9(11) . . ?
O3A S2A N2A 110.3(15) . . ?
O3A S2A O4A 121.6(19) . . ?
O3A S2A C17A 109.2(16) . . ?
O4A S2A N2A 104.4(15) . . ?
O4A S2A C17A 106.0(14) . . ?
N1A C4A H4AA 107.6 . . ?
N1A C4A H4AB 107.6 . . ?
N1A C4A C5A 119(2) . . ?
H4AA C4A H4AB 107.0 . . ?
C5A C4A H4AA 107.6 . . ?
C5A C4A H4AB 107.6 . . ?
N1A S1A C8A 104.3(12) . . ?
O1A S1A N1A 104.3(17) . . ?
O1A S1A C8A 109.4(15) . . ?
O2A S1A N1A 107.2(15) . . ?
O2A S1A O1A 120.4(19) . . ?
O2A S1A C8A 109.9(14) . . ?
C16A C5A C6A 113(2) . . ?
C16A C5A C4A 112(2) . . ?
C16A C5A C15A 109(2) . . ?
C6A C5A C4A 111.3(19) . . ?
C6A C5A C15A 103(2) . . ?
C15A C5A C4A 108(2) . . ?
C18A C17A S2A 119.29(6) . . ?
C18A C17A C22A 120.0 . . ?
C22A C17A S2A 120.71(6) . . ?
C17A C18A H18A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C19A C20A C23A 121.83(16) . . ?
C21A C20A C23A 118.17(16) . . ?
C20A C21A H21A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C17A C22A H22A 120.0 . . ?
C21A C22A C17A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C9A C8A S1A 119.8(5) . . ?
C13A C8A S1A 121.1(6) . . ?
C13A C8A C9A 119.0(4) . . ?
C5A C15A H15D 109.5 . . ?
C5A C15A H15E 109.5 . . ?
C5A C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C8A C9A H9A 120.8 . . ?
C10A C9A C8A 118.4(8) . . ?
C10A C9A H9A 120.8 . . ?
C8A C13A H13A 119.3 . . ?
C12A C13A C8A 121.3(9) . . ?
C12A C13A H13A 119.3 . . ?
C9A C10A H10A 118.2 . . ?
C11A C10A C9A 123.6(14) . . ?
C11A C10A H10A 118.2 . . ?
C13A C12A H12A 119.7 . . ?
C13A C12A C11A 120.7(11) . . ?
C11A C12A H12A 119.7 . . ?
C10A C11A C12A 117.0(12) . . ?
C10A C11A C14A 124.6(14) . . ?
C12A C11A C14A 118.4(12) . . ?
C20A C23A H23D 109.5 . . ?
C20A C23A H23E 109.5 . . ?
C20A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C11A C14A H14D 109.5 . . ?
C11A C14A H14E 109.5 . . ?
C11A C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 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
Ge1 C1 C2 C3 170.4(6) . . . . ?
Ge1 C1 C7 N2 -165.5(7) . . . . ?
Ge1 C2 C3 N1 85.2(8) . . . . ?
Ge1 C24 C25 C26 -177.7(4) . . . . ?
Ge1 C24 C25 C30 3.5(7) . . . . ?
Ge1 C24 C29 C28 177.5(4) . . . . ?
Ge1 C24 C29 C41 -0.4(7) . . . . ?
C1 C2 C3 N1 -73.7(7) . . . . ?
C2 C1 C7 N2 -5.5(8) . . . . ?
C2 C3 N1 C4 102.4(5) . . . . ?
C2 C3 N1 S1 -96.7(4) . . . . ?
C3 N1 C4 C5 -91.7(5) . . . . ?
C3 N1 S1 O1 172.3(3) . . . . ?
C3 N1 S1 O2 41.0(4) . . . . ?
C3 N1 S1 C8 -73.1(4) . . . . ?
N1 C4 C5 C6 97.1(5) . . . . ?
N1 C4 C5 C15 -149.7(4) . . . . ?
N1 C4 C5 C16 -30.5(6) . . . . ?
N1 S1 C8 C9 113.8(4) . . . . ?
N1 S1 C8 C13 -68.1(4) . . . . ?
C4 N1 S1 O1 -26.5(4) . . . . ?
C4 N1 S1 O2 -157.8(4) . . . . ?
C4 N1 S1 C8 88.1(4) . . . . ?
C4 C5 C6 N2 -51.2(6) . . . . ?
C5 C6 N2 C7 -80.2(5) . . . . ?
C5 C6 N2 S2 132.6(4) . . . . ?
C6 N2 C7 C1 112.2(5) . . . . ?
C6 N2 S2 O3 -36.0(4) . . . . ?
C6 N2 S2 O4 -165.5(4) . . . . ?
C6 N2 S2 C17 80.7(4) . . . . ?
N2 S2 C17 C18 -74.3(4) . . . . ?
N2 S2 C17 C22 105.4(4) . . . . ?
C7 C1 C2 Ge1 -171.1(6) . . . . ?
C7 C1 C2 C3 -0.7(10) . . . . ?
C7 N2 S2 O3 176.3(3) . . . . ?
C7 N2 S2 O4 46.7(4) . . . . ?
C7 N2 S2 C17 -67.1(4) . . . . ?
S1 N1 C4 C5 108.2(4) . . . . ?
S1 C8 C9 C10 178.9(5) . . . . ?
S1 C8 C13 C12 -178.3(4) . . . . ?
O1 S1 C8 C9 -131.7(4) . . . . ?
O1 S1 C8 C13 46.4(5) . . . . ?
O2 S1 C8 C9 -0.4(5) . . . . ?
O2 S1 C8 C13 177.7(4) . . . . ?
C8 C9 C10 C11 -1.2(10) . . . . ?
C9 C8 C13 C12 -0.3(8) . . . . ?
C9 C10 C11 C12 0.9(10) . . . . ?
C9 C10 C11 C14 -177.7(6) . . . . ?
C10 C11 C12 C13 -0.3(9) . . . . ?
C11 C12 C13 C8 0.0(8) . . . . ?
C13 C8 C9 C10 0.9(8) . . . . ?
C14 C11 C12 C13 178.4(6) . . . . ?
C15 C5 C6 N2 -166.4(4) . . . . ?
C16 C5 C6 N2 76.1(5) . . . . ?
S2 N2 C7 C1 -99.6(4) . . . . ?
S2 C17 C18 C19 178.3(4) . . . . ?
S2 C17 C22 C21 -179.1(4) . . . . ?
O3 S2 C17 C18 41.3(5) . . . . ?
O3 S2 C17 C22 -139.1(4) . . . . ?
O4 S2 C17 C18 172.9(4) . . . . ?
O4 S2 C17 C22 -7.4(5) . . . . ?
C17 C18 C19 C20 0.5(8) . . . . ?
C18 C17 C22 C21 0.5(8) . . . . ?
C18 C19 C20 C21 1.2(8) . . . . ?
C18 C19 C20 C23 178.7(5) . . . . ?
C19 C20 C21 C22 -2.1(8) . . . . ?
C20 C21 C22 C17 1.3(8) . . . . ?
C22 C17 C18 C19 -1.4(8) . . . . ?
C23 C20 C21 C22 -179.6(5) . . . . ?
C24 C25 C26 C27 0.7(8) . . . . ?
C24 C25 C30 Si1 105.1(5) . . . . ?
C24 C25 C30 Si2 -116.6(5) . . . . ?
C24 C29 C41 Si3 -109.1(5) . . . . ?
C24 C29 C41 Si4 112.3(5) . . . . ?
C25 C24 C29 C28 0.7(7) . . . . ?
C25 C24 C29 C41 -177.2(5) . . . . ?
C25 C26 C27 C28 -0.3(8) . . . . ?
C25 C26 C27 C37 176.6(5) . . . . ?
C25 C30 Si1 C31 -47.1(4) . . . . ?
C25 C30 Si1 C32 -165.4(3) . . . . ?
C25 C30 Si1 C33 73.0(4) . . . . ?
C25 C30 Si2 C34 144.3(4) . . . . ?
C25 C30 Si2 C35 -95.3(5) . . . . ?
C25 C30 Si2 C36 24.4(5) . . . . ?
C26 C25 C30 Si1 -73.6(5) . . . . ?
C26 C25 C30 Si2 64.7(5) . . . . ?
C26 C27 C28 C29 0.1(8) . . . . ?
C26 C27 C37 C38 7.3(8) . . . . ?
C26 C27 C37 C39 -110.2(6) . . . . ?
C26 C27 C37 C40 136.3(6) . . . . ?
C27 C28 C29 C24 -0.3(8) . . . . ?
C27 C28 C29 C41 177.7(5) . . . . ?
C28 C27 C37 C38 -175.8(5) . . . . ?
C28 C27 C37 C39 66.7(7) . . . . ?
C28 C27 C37 C40 -46.8(7) . . . . ?
C28 C29 C41 Si3 73.0(5) . . . . ?
C28 C29 C41 Si4 -65.6(5) . . . . ?
C29 C24 C25 C26 -0.8(7) . . . . ?
C29 C24 C25 C30 -179.6(5) . . . . ?
C29 C41 Si3 C42 49.3(4) . . . . ?
C29 C41 Si3 C43 -69.5(4) . . . . ?
C29 C41 Si3 C44 169.1(4) . . . . ?
C29 C41 Si4 C45 -23.0(4) . . . . ?
C29 C41 Si4 C46 98.0(4) . . . . ?
C29 C41 Si4 C47 -140.8(4) . . . . ?
C30 C25 C26 C27 179.5(5) . . . . ?
Si1 C30 Si2 C34 -81.8(4) . . . . ?
Si1 C30 Si2 C35 38.6(5) . . . . ?
Si1 C30 Si2 C36 158.3(3) . . . . ?
Si2 C30 Si1 C31 177.8(3) . . . . ?
Si2 C30 Si1 C32 59.5(3) . . . . ?
Si2 C30 Si1 C33 -62.1(4) . . . . ?
C37 C27 C28 C29 -176.9(5) . . . . ?
Si3 C41 Si4 C45 -157.4(3) . . . . ?
Si3 C41 Si4 C46 -36.4(4) . . . . ?
Si3 C41 Si4 C47 84.8(4) . . . . ?
Si4 C41 Si3 C42 -175.2(3) . . . . ?
Si4 C41 Si3 C43 66.0(4) . . . . ?
Si4 C41 Si3 C44 -55.4(4) . . . . ?
C48 C49 C50 C48 0.3(11) . . . 2_666 ?
C50 C48 C49 C50 -0.3(11) 2_666 . . . ?
C51 C52 C53 C54 -1.4(14) . . . . ?
C52 C51 C56 C55 2.6(18) . . . . ?
C52 C53 C54 C55 2.8(14) . . . . ?
C53 C54 C55 C56 -1.4(15) . . . . ?
C54 C55 C56 C51 -1.2(17) . . . . ?
C56 C51 C52 C53 -1.2(17) . . . . ?
Ge2 C24 C25 C26 -153.3(4) . . . . ?
Ge2 C24 C25 C30 28.0(7) . . . . ?
Ge2 C24 C29 C28 154.6(4) . . . . ?
Ge2 C24 C29 C41 -23.3(6) . . . . ?
Ge2 C1A C2A C3A 171(4) . . . . ?
Ge2 C1A C7A N2A -162(5) . . . . ?
Ge2 C2A C3A N1A 86(6) . . . . ?
C1A C2A C3A N1A -74(5) . . . . ?
C1A C7A N2A C6A 113(3) . . . . ?
C1A C7A N2A S2A -100(3) . . . . ?
C2A C1A C7A N2A -4(6) . . . . ?
C2A C3A N1A C4A 102(3) . . . . ?
C2A C3A N1A S1A -99(3) . . . . ?
C7A C1A C2A Ge2 -171(4) . . . . ?
C7A C1A C2A C3A 0(7) . . . . ?
C7A N2A C6A C5A -82(3) . . . . ?
C7A N2A S2A O3A 178(3) . . . . ?
C7A N2A S2A O4A 46(3) . . . . ?
C7A N2A S2A C17A -65(2) . . . . ?
C3A N1A C4A C5A -93(3) . . . . ?
C3A N1A S1A O1A 173(2) . . . . ?
C3A N1A S1A O2A 44(3) . . . . ?
C3A N1A S1A C8A -72(2) . . . . ?
N2A C6A C5A C16A 80(3) . . . . ?
N2A C6A C5A C4A -47(3) . . . . ?
N2A C6A C5A C15A -163(3) . . . . ?
N2A S2A C17A C18A -75.6(8) . . . . ?
N2A S2A C17A C22A 104.4(8) . . . . ?
N1A C4A C5A C16A -30(3) . . . . ?
N1A C4A C5A C6A 98(3) . . . . ?
N1A C4A C5A C15A -150(3) . . . . ?
N1A S1A C8A C9A 120.9(8) . . . . ?
N1A S1A C8A C13A -62.8(9) . . . . ?
C6A N2A S2A O3A -35(3) . . . . ?
C6A N2A S2A O4A -167(2) . . . . ?
C6A N2A S2A C17A 82(2) . . . . ?
S2A N2A C6A C5A 131(2) . . . . ?
S2A C17A C18A C19A 180.0 . . . . ?
S2A C17A C22A C21A 180.0 . . . . ?
C4A N1A S1A O1A -27(3) . . . . ?
C4A N1A S1A O2A -156(2) . . . . ?
C4A N1A S1A C8A 88(2) . . . . ?
S1A N1A C4A C5A 109(3) . . . . ?
S1A C8A C9A C10A 176.3(4) . . . . ?
S1A C8A C13A C12A -176.3(5) . . . . ?
O3A S2A C17A C18A 42.1(15) . . . . ?
O3A S2A C17A C22A -137.9(15) . . . . ?
O4A S2A C17A C18A 174.7(15) . . . . ?
O4A S2A C17A C22A -5.3(15) . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C18A C17A C22A C21A 0.0 . . . . ?
C18A C19A C20A C21A 0.0 . . . . ?
C18A C19A C20A C23A 180.0 . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C20A C21A C22A C17A 0.0 . . . . ?
C22A C17A C18A C19A 0.0 . . . . ?
O1A S1A C8A C9A -128.0(17) . . . . ?
O1A S1A C8A C13A 48.2(18) . . . . ?
O2A S1A C8A C9A 6.3(15) . . . . ?
O2A S1A C8A C13A -177.5(14) . . . . ?
C8A C9A C10A C11A 0.00(7) . . . . ?
C8A C13A C12A C11A 0.00(7) . . . . ?
C9A C8A C13A C12A 0.00(3) . . . . ?
C9A C10A C11A C12A 0.00(9) . . . . ?
C9A C10A C11A C14A 180.00(5) . . . . ?
C13A C8A C9A C10A 0.00(3) . . . . ?
C13A C12A C11A C10A 0.00(8) . . . . ?
C13A C12A C11A C14A 180.00(5) . . . . ?
C23A C20A C21A C22A 180.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_compound16
_audit_block_doi                 10.5517/ccdc.csd.cc220v98
_database_code_depnum_ccdc_archive 'CCDC 1907439'
loop_
_audit_author_name
_audit_author_address
'Takahiro Sasamori'
;Nagoya City University
Japan
;
_audit_update_record             
;
2020-04-29 deposited with the CCDC.	2020-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H73 Br N2 O4 S2 Si5'
_chemical_formula_sum            'C45 H73 Br N2 O4 S2 Si5'
_chemical_formula_weight         990.53

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'
Br Br -0.2901 2.4595 '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 0.0060 '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'
Si Si 0.0817 0.0704 '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                   10.5503(5)
_cell_length_b                   20.8083(7)
_cell_length_c                   24.3847(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.320(3)
_cell_angle_gamma                90
_cell_volume                     5344.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    39270
_cell_measurement_theta_min      1.938
_cell_measurement_theta_max      25.498

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_F_000             2104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.999
_shelx_estimated_absorpt_T_min   0.907
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   
;
 MULABS - Empirical Correction for Absorption Anisotropy.
 Blessing, R. H., Acta Cryst., A51, 33-38 (1995).
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            39270
_diffrn_reflns_av_unetI/netI     0.0868
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.938
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             9827
_reflns_number_gt                6613
_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.

This compound is very sensitive towards air and moisture. Because of the difficulty in handling of the single crystal, some part of the single crystal would be decayed, which would be a reason for some alerts of the analysis.
;

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    SHEKXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_publication_material  
;Yadokari-XG 2011 (Wakita,Nemoto et al., 2011)
;
_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/[?s²(Fo²)+(0.0746P)²+7.0406P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difman
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9827
_refine_ls_number_parameters     549
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1655
_refine_ls_wR_factor_gt          0.1464
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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 0.56824(12) 0.30045(6) 0.54965(5) 0.0194(3) Uani 1 1 d . . . . .
Br1 Br 0.70958(5) 0.35288(2) 0.60418(2) 0.03097(16) Uani 1 1 d . . . . .
C1 C 0.4137(4) 0.3342(2) 0.53581(18) 0.0209(10) Uani 1 1 d . . . . .
C2 C 0.2819(4) 0.3519(2) 0.54740(18) 0.0233(10) Uani 1 1 d . . . . .
H11 H 0.2232 0.3344 0.5179 0.028 Uiso 1 1 calc R U . . .
H12 H 0.2603 0.3317 0.5824 0.028 Uiso 1 1 calc R U . . .
N1 N 0.2628(4) 0.42166(18) 0.55120(14) 0.0227(9) Uani 1 1 d . . . . .
C3 C 0.1717(5) 0.4546(2) 0.51283(19) 0.0263(11) Uani 1 1 d . . . . .
H13 H 0.1107 0.4790 0.5341 0.032 Uiso 1 1 calc R U . . .
H14 H 0.1233 0.4220 0.4907 0.032 Uiso 1 1 calc R U . . .
C4 C 0.2355(5) 0.5002(2) 0.47453(19) 0.0273(11) Uani 1 1 d . . . . .
H15 H 0.2546 0.5410 0.4942 0.033 Uiso 1 1 calc R U . . .
H16 H 0.1755 0.5101 0.4429 0.033 Uiso 1 1 calc R U . . .
C5 C 0.3576(5) 0.4738(2) 0.45313(18) 0.0261(11) Uani 1 1 d . . . . .
H17 H 0.3846 0.5026 0.4237 0.031 Uiso 1 1 calc R U . . .
H18 H 0.4244 0.4753 0.4833 0.031 Uiso 1 1 calc R U . . .
N2 N 0.3513(4) 0.40751(17) 0.43132(14) 0.0225(9) Uani 1 1 d . . . . .
C6 C 0.4735(5) 0.3729(2) 0.43900(18) 0.0256(11) Uani 1 1 d . . . . .
H19 H 0.4779 0.3392 0.4105 0.031 Uiso 1 1 calc R U . . .
H20 H 0.5442 0.4034 0.4345 0.031 Uiso 1 1 calc R U . . .
C7 C 0.4882(4) 0.3430(2) 0.49403(18) 0.0212(10) Uani 1 1 d . . . . .
S1 S 0.30552(12) 0.45516(6) 0.60913(5) 0.0284(3) Uani 1 1 d . . . . .
O1 O 0.3040(3) 0.52217(17) 0.60024(14) 0.0371(9) Uani 1 1 d . . . . .
O2 O 0.4179(3) 0.42301(19) 0.62880(14) 0.0400(9) Uani 1 1 d . . . . .
C8 C 0.1881(5) 0.4375(2) 0.65491(18) 0.0276(11) Uani 1 1 d . . . . .
C9 C 0.1942(5) 0.3797(3) 0.6827(2) 0.0377(14) Uani 1 1 d . . . . .
H1 H 0.2638 0.3515 0.6788 0.045 Uiso 1 1 calc R U . . .
C10 C 0.0990(6) 0.3634(3) 0.7160(2) 0.0432(15) Uani 1 1 d . . . . .
H2 H 0.1025 0.3231 0.7344 0.052 Uiso 1 1 calc R U . . .
C11 C -0.0027(5) 0.4043(3) 0.72361(19) 0.0345(13) Uani 1 1 d . . . . .
C12 C -0.0030(5) 0.4628(2) 0.69681(19) 0.0313(12) Uani 1 1 d . . . . .
H3 H -0.0692 0.4925 0.7026 0.038 Uiso 1 1 calc R U . . .
C13 C 0.0890(5) 0.4793(2) 0.66218(18) 0.0260(11) Uani 1 1 d . . . . .
H4 H 0.0848 0.5192 0.6433 0.031 Uiso 1 1 calc R U . . .
S2 S 0.27454(12) 0.39564(6) 0.37187(4) 0.0252(3) Uani 1 1 d . . . . .
O3 O 0.1566(3) 0.42908(16) 0.37416(12) 0.0284(8) Uani 1 1 d . . . . .
O4 O 0.2761(4) 0.32813(16) 0.36192(13) 0.0362(9) Uani 1 1 d . . . . .
C14 C -0.1062(6) 0.3858(3) 0.7597(2) 0.0517(16) Uani 1 1 d . . . . .
H66 H -0.1288 0.4229 0.7819 0.077 Uiso 1 1 calc R U . . .
H67 H -0.0771 0.3505 0.7839 0.077 Uiso 1 1 calc R U . . .
H68 H -0.1808 0.3719 0.7369 0.077 Uiso 1 1 calc R U . . .
C15 C 0.3633(5) 0.4334(2) 0.32238(17) 0.0254(11) Uani 1 1 d . . . . .
C16 C 0.3453(5) 0.4974(2) 0.31148(18) 0.0250(11) Uani 1 1 d . . . . .
H5 H 0.2810 0.5204 0.3289 0.030 Uiso 1 1 calc R U . . .
C17 C 0.4200(5) 0.5285(3) 0.27538(19) 0.0346(13) Uani 1 1 d . . . . .
H6 H 0.4064 0.5728 0.2680 0.042 Uiso 1 1 calc R U . . .
C18 C 0.5135(5) 0.4964(3) 0.24994(19) 0.0383(14) Uani 1 1 d . . . . .
C19 C 0.5301(6) 0.4321(3) 0.2610(2) 0.0457(15) Uani 1 1 d . . . . .
H7 H 0.5945 0.4093 0.2435 0.055 Uiso 1 1 calc R U . . .
C20 C 0.4558(5) 0.3996(3) 0.29682(19) 0.0367(13) Uani 1 1 d . . . . .
H8 H 0.4681 0.3550 0.3037 0.044 Uiso 1 1 calc R U . . .
C21 C 0.5987(6) 0.5325(4) 0.2123(2) 0.0573(18) Uani 1 1 d . . . . .
H69 H 0.5615 0.5746 0.2033 0.086 Uiso 1 1 calc R U . . .
H70 H 0.6068 0.5078 0.1784 0.086 Uiso 1 1 calc R U . . .
H71 H 0.6828 0.5383 0.2309 0.086 Uiso 1 1 calc R U . . .
C22 C 0.6184(4) 0.2157(2) 0.55255(17) 0.0201(10) Uani 1 1 d . . . . .
C23 C 0.6999(4) 0.1908(2) 0.51372(18) 0.0223(10) Uani 1 1 d . . . . .
C24 C 0.7487(5) 0.1291(2) 0.52134(19) 0.0282(11) Uani 1 1 d . . . . .
H9 H 0.8017 0.1118 0.4948 0.034 Uiso 1 1 calc R U . . .
C25 C 0.7222(5) 0.0918(2) 0.56668(19) 0.0302(12) Uani 1 1 d . . . . .
C26 C 0.6408(5) 0.1169(2) 0.60329(19) 0.0287(12) Uani 1 1 d . . . . .
H10 H 0.6205 0.0916 0.6340 0.034 Uiso 1 1 calc R U . . .
C27 C 0.5875(4) 0.1773(2) 0.59726(17) 0.0215(10) Uani 1 1 d . . . . .
C28 C 0.7337(5) 0.2287(2) 0.46398(18) 0.0265(11) Uani 1 1 d . . . . .
H72 H 0.6941 0.2717 0.4695 0.032 Uiso 1 1 calc R U . . .
Si2 Si 0.90947(15) 0.24673(8) 0.46378(7) 0.0407(4) Uani 1 1 d . . . . .
C29 C 0.9276(6) 0.3254(3) 0.4294(3) 0.066(2) Uani 1 1 d . . . . .
H21 H 0.8803 0.3583 0.4485 0.099 Uiso 1 1 calc R U . . .
H22 H 0.8943 0.3224 0.3912 0.099 Uiso 1 1 calc R U . . .
H23 H 1.0176 0.3371 0.4305 0.099 Uiso 1 1 calc R U . . .
C30 C 1.0026(6) 0.1850(4) 0.4271(3) 0.0634(19) Uani 1 1 d . . . . .
H24 H 1.0929 0.1963 0.4301 0.095 Uiso 1 1 calc R U . . .
H25 H 0.9730 0.1838 0.3882 0.095 Uiso 1 1 calc R U . . .
H26 H 0.9905 0.1427 0.4437 0.095 Uiso 1 1 calc R U . . .
C31 C 0.9735(6) 0.2518(3) 0.5357(3) 0.0549(17) Uani 1 1 d . . . . .
H27 H 1.0654 0.2589 0.5365 0.082 Uiso 1 1 calc R U . . .
H28 H 0.9559 0.2116 0.5548 0.082 Uiso 1 1 calc R U . . .
H29 H 0.9331 0.2877 0.5541 0.082 Uiso 1 1 calc R U . . .
Si3 Si 0.64725(15) 0.19686(7) 0.40021(5) 0.0320(4) Uani 1 1 d . . . . .
C32 C 0.4760(5) 0.1910(3) 0.4129(2) 0.0382(13) Uani 1 1 d . . . . .
H30 H 0.4642 0.1608 0.4430 0.057 Uiso 1 1 calc R U . . .
H31 H 0.4290 0.1758 0.3796 0.057 Uiso 1 1 calc R U . . .
H32 H 0.4442 0.2335 0.4229 0.057 Uiso 1 1 calc R U . . .
C33 C 0.6704(6) 0.2542(3) 0.3432(2) 0.0430(15) Uani 1 1 d . . . . .
H33 H 0.6584 0.2982 0.3562 0.065 Uiso 1 1 calc R U . . .
H34 H 0.6085 0.2451 0.3127 0.065 Uiso 1 1 calc R U . . .
H35 H 0.7565 0.2495 0.3307 0.065 Uiso 1 1 calc R U . . .
C34 C 0.6997(7) 0.1154(3) 0.3797(2) 0.0500(16) Uani 1 1 d . . . . .
H36 H 0.7920 0.1152 0.3771 0.075 Uiso 1 1 calc R U . . .
H37 H 0.6584 0.1041 0.3440 0.075 Uiso 1 1 calc R U . . .
H38 H 0.6762 0.0840 0.4073 0.075 Uiso 1 1 calc R U . . .
C35 C 0.4953(4) 0.1999(2) 0.63810(18) 0.0233(10) Uani 1 1 d . . . . .
H73 H 0.4773 0.2456 0.6277 0.028 Uiso 1 1 calc R U . . .
Si4 Si 0.56141(14) 0.20412(7) 0.71152(5) 0.0294(3) Uani 1 1 d . . . . .
C36 C 0.7364(5) 0.2113(3) 0.7141(2) 0.0402(14) Uani 1 1 d . . . . .
H39 H 0.7605 0.2470 0.6907 0.060 Uiso 1 1 calc R U . . .
H40 H 0.7732 0.1713 0.7010 0.060 Uiso 1 1 calc R U . . .
H41 H 0.7682 0.2194 0.7520 0.060 Uiso 1 1 calc R U . . .
C37 C 0.5181(6) 0.1328(3) 0.7524(2) 0.0494(16) Uani 1 1 d . . . . .
H42 H 0.5567 0.0943 0.7375 0.074 Uiso 1 1 calc R U . . .
H43 H 0.4256 0.1280 0.7507 0.074 Uiso 1 1 calc R U . . .
H44 H 0.5493 0.1387 0.7908 0.074 Uiso 1 1 calc R U . . .
C38 C 0.4924(6) 0.2767(3) 0.7427(2) 0.0431(15) Uani 1 1 d . . . . .
H45 H 0.5280 0.2818 0.7804 0.065 Uiso 1 1 calc R U . . .
H46 H 0.4000 0.2720 0.7429 0.065 Uiso 1 1 calc R U . . .
H47 H 0.5129 0.3147 0.7211 0.065 Uiso 1 1 calc R U . . .
Si5 Si 0.33870(14) 0.15702(7) 0.62349(6) 0.0311(3) Uani 1 1 d . . . . .
C39 C 0.3454(6) 0.0688(3) 0.6348(2) 0.0461(15) Uani 1 1 d . . . . .
H48 H 0.2612 0.0501 0.6263 0.069 Uiso 1 1 calc R U . . .
H49 H 0.3719 0.0600 0.6732 0.069 Uiso 1 1 calc R U . . .
H50 H 0.4066 0.0497 0.6108 0.069 Uiso 1 1 calc R U . . .
C40 C 0.2155(5) 0.1920(3) 0.6660(2) 0.0420(14) Uani 1 1 d . . . . .
H51 H 0.2044 0.2376 0.6571 0.063 Uiso 1 1 calc R U . . .
H52 H 0.2421 0.1874 0.7050 0.063 Uiso 1 1 calc R U . . .
H53 H 0.1349 0.1693 0.6584 0.063 Uiso 1 1 calc R U . . .
C41 C 0.2900(5) 0.1690(3) 0.5499(2) 0.0374(13) Uani 1 1 d . . . . .
H54 H 0.3513 0.1478 0.5271 0.056 Uiso 1 1 calc R U . . .
H55 H 0.2876 0.2151 0.5416 0.056 Uiso 1 1 calc R U . . .
H56 H 0.2056 0.1504 0.5421 0.056 Uiso 1 1 calc R U . . .
C42 C 0.7863(6) 0.0264(2) 0.5739(2) 0.0406(14) Uani 1 1 d . . . . .
C43 C 0.9305(7) 0.0357(3) 0.5783(3) 0.063(2) Uani 1 1 d . . . . .
H57 H 0.9573 0.0574 0.5452 0.095 Uiso 1 1 calc R U . . .
H58 H 0.9723 -0.0063 0.5819 0.095 Uiso 1 1 calc R U . . .
H59 H 0.9542 0.0620 0.6107 0.095 Uiso 1 1 calc R U . . .
C44 C 0.7508(7) -0.0078(3) 0.6257(3) 0.062(2) Uani 1 1 d . . . . .
H60 H 0.7831 0.0167 0.6579 0.093 Uiso 1 1 calc R U . . .
H61 H 0.7881 -0.0509 0.6268 0.093 Uiso 1 1 calc R U . . .
H62 H 0.6582 -0.0112 0.6260 0.093 Uiso 1 1 calc R U . . .
C45 C 0.7512(8) -0.0159(3) 0.5254(3) 0.071(2) Uani 1 1 d . . . . .
H63 H 0.6588 -0.0215 0.5221 0.106 Uiso 1 1 calc R U . . .
H64 H 0.7920 -0.0580 0.5307 0.106 Uiso 1 1 calc R U . . .
H65 H 0.7799 0.0041 0.4919 0.106 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
Si1 C1 1.789(5) . ?
Si1 C7 1.790(4) . ?
Si1 C22 1.841(4) . ?
Si1 Br1 2.2254(13) . ?
C1 C7 1.335(6) . ?
C1 C2 1.481(7) . ?
C2 N1 1.470(6) . ?
C2 H11 0.9900 . ?
C2 H12 0.9900 . ?
N1 C3 1.471(6) . ?
N1 S1 1.616(4) . ?
C3 C4 1.516(7) . ?
C3 H13 0.9900 . ?
C3 H14 0.9900 . ?
C4 C5 1.522(7) . ?
C4 H15 0.9900 . ?
C4 H16 0.9900 . ?
C5 N2 1.478(6) . ?
C5 H17 0.9900 . ?
C5 H18 0.9900 . ?
N2 C6 1.480(6) . ?
N2 S2 1.637(4) . ?
C6 C7 1.479(6) . ?
C6 H19 0.9900 . ?
C6 H20 0.9900 . ?
S1 O1 1.411(4) . ?
S1 O2 1.420(4) . ?
S1 C8 1.754(5) . ?
C8 C13 1.379(7) . ?
C8 C9 1.379(7) . ?
C9 C10 1.370(8) . ?
C9 H1 0.9500 . ?
C10 C11 1.390(8) . ?
C10 H2 0.9500 . ?
C11 C12 1.381(7) . ?
C11 C14 1.492(8) . ?
C12 C13 1.367(7) . ?
C12 H3 0.9500 . ?
C13 H4 0.9500 . ?
S2 O4 1.426(4) . ?
S2 O3 1.430(4) . ?
S2 C15 1.756(5) . ?
C14 H66 0.9800 . ?
C14 H67 0.9800 . ?
C14 H68 0.9800 . ?
C15 C16 1.368(7) . ?
C15 C20 1.380(7) . ?
C16 C17 1.377(7) . ?
C16 H5 0.9500 . ?
C17 C18 1.369(8) . ?
C17 H6 0.9500 . ?
C18 C19 1.374(8) . ?
C18 C21 1.519(8) . ?
C19 C20 1.385(8) . ?
C19 H7 0.9500 . ?
C20 H8 0.9500 . ?
C21 H69 0.9800 . ?
C21 H70 0.9800 . ?
C21 H71 0.9800 . ?
C22 C27 1.405(6) . ?
C22 C23 1.413(6) . ?
C23 C24 1.393(6) . ?
C23 C28 1.506(6) . ?
C24 C25 1.392(7) . ?
C24 H9 0.9500 . ?
C25 C26 1.377(7) . ?
C25 C42 1.526(7) . ?
C26 C27 1.382(6) . ?
C26 H10 0.9500 . ?
C27 C35 1.507(6) . ?
C28 Si3 1.877(5) . ?
C28 Si2 1.892(5) . ?
C28 H72 1.0000 . ?
Si2 C31 1.846(6) . ?
Si2 C29 1.854(7) . ?
Si2 C30 1.875(7) . ?
C29 H21 0.9800 . ?
C29 H22 0.9800 . ?
C29 H23 0.9800 . ?
C30 H24 0.9800 . ?
C30 H25 0.9800 . ?
C30 H26 0.9800 . ?
C31 H27 0.9800 . ?
C31 H28 0.9800 . ?
C31 H29 0.9800 . ?
Si3 C32 1.855(6) . ?
Si3 C33 1.859(5) . ?
Si3 C34 1.860(5) . ?
C32 H30 0.9800 . ?
C32 H31 0.9800 . ?
C32 H32 0.9800 . ?
C33 H33 0.9800 . ?
C33 H34 0.9800 . ?
C33 H35 0.9800 . ?
C34 H36 0.9800 . ?
C34 H37 0.9800 . ?
C34 H38 0.9800 . ?
C35 Si4 1.885(5) . ?
C35 Si5 1.893(5) . ?
C35 H73 1.0000 . ?
Si4 C36 1.850(6) . ?
Si4 C38 1.859(5) . ?
Si4 C37 1.859(6) . ?
C36 H39 0.9800 . ?
C36 H40 0.9800 . ?
C36 H41 0.9800 . ?
C37 H42 0.9800 . ?
C37 H43 0.9800 . ?
C37 H44 0.9800 . ?
C38 H45 0.9800 . ?
C38 H46 0.9800 . ?
C38 H47 0.9800 . ?
Si5 C41 1.854(5) . ?
Si5 C39 1.858(5) . ?
Si5 C40 1.858(6) . ?
C39 H48 0.9800 . ?
C39 H49 0.9800 . ?
C39 H50 0.9800 . ?
C40 H51 0.9800 . ?
C40 H52 0.9800 . ?
C40 H53 0.9800 . ?
C41 H54 0.9800 . ?
C41 H55 0.9800 . ?
C41 H56 0.9800 . ?
C42 C45 1.503(8) . ?
C42 C44 1.516(8) . ?
C42 C43 1.532(9) . ?
C43 H57 0.9800 . ?
C43 H58 0.9800 . ?
C43 H59 0.9800 . ?
C44 H60 0.9800 . ?
C44 H61 0.9800 . ?
C44 H62 0.9800 . ?
C45 H63 0.9800 . ?
C45 H64 0.9800 . ?
C45 H65 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 C7 43.8(2) . . ?
C1 Si1 C22 129.8(2) . . ?
C7 Si1 C22 128.7(2) . . ?
C1 Si1 Br1 119.49(15) . . ?
C7 Si1 Br1 118.75(15) . . ?
C22 Si1 Br1 105.38(15) . . ?
C7 C1 C2 135.4(4) . . ?
C7 C1 Si1 68.1(3) . . ?
C2 C1 Si1 156.5(3) . . ?
N1 C2 C1 113.1(4) . . ?
N1 C2 H11 109.0 . . ?
C1 C2 H11 109.0 . . ?
N1 C2 H12 109.0 . . ?
C1 C2 H12 109.0 . . ?
H11 C2 H12 107.8 . . ?
C2 N1 C3 120.5(4) . . ?
C2 N1 S1 116.7(3) . . ?
C3 N1 S1 119.6(3) . . ?
N1 C3 C4 112.8(4) . . ?
N1 C3 H13 109.0 . . ?
C4 C3 H13 109.0 . . ?
N1 C3 H14 109.0 . . ?
C4 C3 H14 109.0 . . ?
H13 C3 H14 107.8 . . ?
C3 C4 C5 113.5(4) . . ?
C3 C4 H15 108.9 . . ?
C5 C4 H15 108.9 . . ?
C3 C4 H16 108.9 . . ?
C5 C4 H16 108.9 . . ?
H15 C4 H16 107.7 . . ?
N2 C5 C4 116.1(4) . . ?
N2 C5 H17 108.3 . . ?
C4 C5 H17 108.3 . . ?
N2 C5 H18 108.3 . . ?
C4 C5 H18 108.3 . . ?
H17 C5 H18 107.4 . . ?
C5 N2 C6 112.8(4) . . ?
C5 N2 S2 118.0(3) . . ?
C6 N2 S2 114.9(3) . . ?
C7 C6 N2 111.4(4) . . ?
C7 C6 H19 109.4 . . ?
N2 C6 H19 109.4 . . ?
C7 C6 H20 109.4 . . ?
N2 C6 H20 109.4 . . ?
H19 C6 H20 108.0 . . ?
C1 C7 C6 135.6(4) . . ?
C1 C7 Si1 68.1(3) . . ?
C6 C7 Si1 156.3(4) . . ?
O1 S1 O2 121.3(2) . . ?
O1 S1 N1 107.0(2) . . ?
O2 S1 N1 106.1(2) . . ?
O1 S1 C8 107.6(2) . . ?
O2 S1 C8 107.0(2) . . ?
N1 S1 C8 107.1(2) . . ?
C13 C8 C9 120.0(5) . . ?
C13 C8 S1 121.2(4) . . ?
C9 C8 S1 118.8(4) . . ?
C10 C9 C8 119.5(5) . . ?
C10 C9 H1 120.3 . . ?
C8 C9 H1 120.3 . . ?
C9 C10 C11 121.7(5) . . ?
C9 C10 H2 119.1 . . ?
C11 C10 H2 119.1 . . ?
C12 C11 C10 117.2(5) . . ?
C12 C11 C14 121.6(5) . . ?
C10 C11 C14 121.2(5) . . ?
C13 C12 C11 122.1(5) . . ?
C13 C12 H3 118.9 . . ?
C11 C12 H3 118.9 . . ?
C12 C13 C8 119.5(5) . . ?
C12 C13 H4 120.3 . . ?
C8 C13 H4 120.3 . . ?
O4 S2 O3 120.3(2) . . ?
O4 S2 N2 106.83(19) . . ?
O3 S2 N2 106.19(19) . . ?
O4 S2 C15 108.2(2) . . ?
O3 S2 C15 108.0(2) . . ?
N2 S2 C15 106.6(2) . . ?
C11 C14 H66 109.5 . . ?
C11 C14 H67 109.5 . . ?
H66 C14 H67 109.5 . . ?
C11 C14 H68 109.5 . . ?
H66 C14 H68 109.5 . . ?
H67 C14 H68 109.5 . . ?
C16 C15 C20 120.1(5) . . ?
C16 C15 S2 119.7(4) . . ?
C20 C15 S2 120.1(4) . . ?
C15 C16 C17 120.2(5) . . ?
C15 C16 H5 119.9 . . ?
C17 C16 H5 119.9 . . ?
C18 C17 C16 121.0(5) . . ?
C18 C17 H6 119.5 . . ?
C16 C17 H6 119.5 . . ?
C17 C18 C19 118.2(5) . . ?
C17 C18 C21 120.0(6) . . ?
C19 C18 C21 121.7(6) . . ?
C18 C19 C20 121.9(5) . . ?
C18 C19 H7 119.0 . . ?
C20 C19 H7 119.0 . . ?
C15 C20 C19 118.5(5) . . ?
C15 C20 H8 120.7 . . ?
C19 C20 H8 120.7 . . ?
C18 C21 H69 109.5 . . ?
C18 C21 H70 109.5 . . ?
H69 C21 H70 109.5 . . ?
C18 C21 H71 109.5 . . ?
H69 C21 H71 109.5 . . ?
H70 C21 H71 109.5 . . ?
C27 C22 C23 119.3(4) . . ?
C27 C22 Si1 119.6(3) . . ?
C23 C22 Si1 120.7(3) . . ?
C24 C23 C22 118.9(4) . . ?
C24 C23 C28 119.1(4) . . ?
C22 C23 C28 122.0(4) . . ?
C25 C24 C23 122.0(4) . . ?
C25 C24 H9 119.0 . . ?
C23 C24 H9 119.0 . . ?
C26 C25 C24 117.7(4) . . ?
C26 C25 C42 123.5(4) . . ?
C24 C25 C42 118.7(5) . . ?
C25 C26 C27 122.8(4) . . ?
C25 C26 H10 118.6 . . ?
C27 C26 H10 118.6 . . ?
C26 C27 C22 119.2(4) . . ?
C26 C27 C35 119.2(4) . . ?
C22 C27 C35 121.6(4) . . ?
C23 C28 Si3 110.9(3) . . ?
C23 C28 Si2 112.6(3) . . ?
Si3 C28 Si2 119.8(2) . . ?
C23 C28 H72 103.9 . . ?
Si3 C28 H72 103.9 . . ?
Si2 C28 H72 103.9 . . ?
C31 Si2 C29 109.7(3) . . ?
C31 Si2 C30 108.7(3) . . ?
C29 Si2 C30 108.6(3) . . ?
C31 Si2 C28 108.3(3) . . ?
C29 Si2 C28 107.6(3) . . ?
C30 Si2 C28 114.0(3) . . ?
Si2 C29 H21 109.5 . . ?
Si2 C29 H22 109.5 . . ?
H21 C29 H22 109.5 . . ?
Si2 C29 H23 109.5 . . ?
H21 C29 H23 109.5 . . ?
H22 C29 H23 109.5 . . ?
Si2 C30 H24 109.5 . . ?
Si2 C30 H25 109.5 . . ?
H24 C30 H25 109.5 . . ?
Si2 C30 H26 109.5 . . ?
H24 C30 H26 109.5 . . ?
H25 C30 H26 109.5 . . ?
Si2 C31 H27 109.5 . . ?
Si2 C31 H28 109.5 . . ?
H27 C31 H28 109.5 . . ?
Si2 C31 H29 109.5 . . ?
H27 C31 H29 109.5 . . ?
H28 C31 H29 109.5 . . ?
C32 Si3 C33 109.8(3) . . ?
C32 Si3 C34 107.0(3) . . ?
C33 Si3 C34 109.3(3) . . ?
C32 Si3 C28 108.4(2) . . ?
C33 Si3 C28 108.3(2) . . ?
C34 Si3 C28 114.0(2) . . ?
Si3 C32 H30 109.5 . . ?
Si3 C32 H31 109.5 . . ?
H30 C32 H31 109.5 . . ?
Si3 C32 H32 109.5 . . ?
H30 C32 H32 109.5 . . ?
H31 C32 H32 109.5 . . ?
Si3 C33 H33 109.5 . . ?
Si3 C33 H34 109.5 . . ?
H33 C33 H34 109.5 . . ?
Si3 C33 H35 109.5 . . ?
H33 C33 H35 109.5 . . ?
H34 C33 H35 109.5 . . ?
Si3 C34 H36 109.5 . . ?
Si3 C34 H37 109.5 . . ?
H36 C34 H37 109.5 . . ?
Si3 C34 H38 109.5 . . ?
H36 C34 H38 109.5 . . ?
H37 C34 H38 109.5 . . ?
C27 C35 Si4 115.1(3) . . ?
C27 C35 Si5 108.6(3) . . ?
Si4 C35 Si5 118.1(2) . . ?
C27 C35 H73 104.5 . . ?
Si4 C35 H73 104.5 . . ?
Si5 C35 H73 104.5 . . ?
C36 Si4 C38 109.5(3) . . ?
C36 Si4 C37 108.8(3) . . ?
C38 Si4 C37 108.4(3) . . ?
C36 Si4 C35 110.5(2) . . ?
C38 Si4 C35 107.1(2) . . ?
C37 Si4 C35 112.5(2) . . ?
Si4 C36 H39 109.5 . . ?
Si4 C36 H40 109.5 . . ?
H39 C36 H40 109.5 . . ?
Si4 C36 H41 109.5 . . ?
H39 C36 H41 109.5 . . ?
H40 C36 H41 109.5 . . ?
Si4 C37 H42 109.5 . . ?
Si4 C37 H43 109.5 . . ?
H42 C37 H43 109.5 . . ?
Si4 C37 H44 109.5 . . ?
H42 C37 H44 109.5 . . ?
H43 C37 H44 109.5 . . ?
Si4 C38 H45 109.5 . . ?
Si4 C38 H46 109.5 . . ?
H45 C38 H46 109.5 . . ?
Si4 C38 H47 109.5 . . ?
H45 C38 H47 109.5 . . ?
H46 C38 H47 109.5 . . ?
C41 Si5 C39 106.4(3) . . ?
C41 Si5 C40 108.9(3) . . ?
C39 Si5 C40 109.0(3) . . ?
C41 Si5 C35 108.0(2) . . ?
C39 Si5 C35 114.4(2) . . ?
C40 Si5 C35 110.0(2) . . ?
Si5 C39 H48 109.5 . . ?
Si5 C39 H49 109.5 . . ?
H48 C39 H49 109.5 . . ?
Si5 C39 H50 109.5 . . ?
H48 C39 H50 109.5 . . ?
H49 C39 H50 109.5 . . ?
Si5 C40 H51 109.5 . . ?
Si5 C40 H52 109.5 . . ?
H51 C40 H52 109.5 . . ?
Si5 C40 H53 109.5 . . ?
H51 C40 H53 109.5 . . ?
H52 C40 H53 109.5 . . ?
Si5 C41 H54 109.5 . . ?
Si5 C41 H55 109.5 . . ?
H54 C41 H55 109.5 . . ?
Si5 C41 H56 109.5 . . ?
H54 C41 H56 109.5 . . ?
H55 C41 H56 109.5 . . ?
C45 C42 C44 108.6(5) . . ?
C45 C42 C25 110.2(4) . . ?
C44 C42 C25 112.7(5) . . ?
C45 C42 C43 109.1(5) . . ?
C44 C42 C43 107.0(5) . . ?
C25 C42 C43 109.1(5) . . ?
C42 C43 H57 109.5 . . ?
C42 C43 H58 109.5 . . ?
H57 C43 H58 109.5 . . ?
C42 C43 H59 109.5 . . ?
H57 C43 H59 109.5 . . ?
H58 C43 H59 109.5 . . ?
C42 C44 H60 109.5 . . ?
C42 C44 H61 109.5 . . ?
H60 C44 H61 109.5 . . ?
C42 C44 H62 109.5 . . ?
H60 C44 H62 109.5 . . ?
H61 C44 H62 109.5 . . ?
C42 C45 H63 109.5 . . ?
C42 C45 H64 109.5 . . ?
H63 C45 H64 109.5 . . ?
C42 C45 H65 109.5 . . ?
H63 C45 H65 109.5 . . ?
H64 C45 H65 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
C22 Si1 C1 C7 -107.8(3) . . . . ?
Br1 Si1 C1 C7 102.0(3) . . . . ?
C7 Si1 C1 C2 -178.1(10) . . . . ?
C22 Si1 C1 C2 74.0(9) . . . . ?
Br1 Si1 C1 C2 -76.1(9) . . . . ?
C7 C1 C2 N1 -64.6(7) . . . . ?
Si1 C1 C2 N1 113.0(8) . . . . ?
C1 C2 N1 C3 118.7(4) . . . . ?
C1 C2 N1 S1 -81.7(4) . . . . ?
C2 N1 C3 C4 -113.5(5) . . . . ?
S1 N1 C3 C4 87.5(4) . . . . ?
N1 C3 C4 C5 40.8(5) . . . . ?
C3 C4 C5 N2 48.0(5) . . . . ?
C4 C5 N2 C6 -149.3(4) . . . . ?
C4 C5 N2 S2 72.9(5) . . . . ?
C5 N2 C6 C7 85.0(5) . . . . ?
S2 N2 C6 C7 -135.9(3) . . . . ?
C2 C1 C7 C6 -2.1(9) . . . . ?
Si1 C1 C7 C6 179.0(6) . . . . ?
C2 C1 C7 Si1 178.9(6) . . . . ?
N2 C6 C7 C1 8.3(8) . . . . ?
N2 C6 C7 Si1 -174.1(7) . . . . ?
C22 Si1 C7 C1 110.4(3) . . . . ?
Br1 Si1 C7 C1 -103.8(3) . . . . ?
C1 Si1 C7 C6 -178.2(10) . . . . ?
C22 Si1 C7 C6 -67.7(9) . . . . ?
Br1 Si1 C7 C6 78.0(9) . . . . ?
C2 N1 S1 O1 168.0(3) . . . . ?
C3 N1 S1 O1 -32.2(4) . . . . ?
C2 N1 S1 O2 37.2(4) . . . . ?
C3 N1 S1 O2 -163.0(3) . . . . ?
C2 N1 S1 C8 -76.8(4) . . . . ?
C3 N1 S1 C8 82.9(4) . . . . ?
O1 S1 C8 C13 20.8(5) . . . . ?
O2 S1 C8 C13 152.6(4) . . . . ?
N1 S1 C8 C13 -94.0(4) . . . . ?
O1 S1 C8 C9 -161.1(4) . . . . ?
O2 S1 C8 C9 -29.3(5) . . . . ?
N1 S1 C8 C9 84.1(4) . . . . ?
C13 C8 C9 C10 2.2(8) . . . . ?
S1 C8 C9 C10 -176.0(4) . . . . ?
C8 C9 C10 C11 -1.5(9) . . . . ?
C9 C10 C11 C12 -1.0(8) . . . . ?
C9 C10 C11 C14 179.6(6) . . . . ?
C10 C11 C12 C13 2.9(8) . . . . ?
C14 C11 C12 C13 -177.7(5) . . . . ?
C11 C12 C13 C8 -2.3(7) . . . . ?
C9 C8 C13 C12 -0.3(7) . . . . ?
S1 C8 C13 C12 177.8(4) . . . . ?
C5 N2 S2 O4 -176.7(3) . . . . ?
C6 N2 S2 O4 46.4(4) . . . . ?
C5 N2 S2 O3 -47.1(4) . . . . ?
C6 N2 S2 O3 176.0(3) . . . . ?
C5 N2 S2 C15 67.9(4) . . . . ?
C6 N2 S2 C15 -69.0(4) . . . . ?
O4 S2 C15 C16 159.6(4) . . . . ?
O3 S2 C15 C16 27.9(4) . . . . ?
N2 S2 C15 C16 -85.9(4) . . . . ?
O4 S2 C15 C20 -24.0(5) . . . . ?
O3 S2 C15 C20 -155.7(4) . . . . ?
N2 S2 C15 C20 90.5(4) . . . . ?
C20 C15 C16 C17 -0.6(7) . . . . ?
S2 C15 C16 C17 175.8(4) . . . . ?
C15 C16 C17 C18 -0.3(7) . . . . ?
C16 C17 C18 C19 0.7(7) . . . . ?
C16 C17 C18 C21 -177.2(5) . . . . ?
C17 C18 C19 C20 -0.2(8) . . . . ?
C21 C18 C19 C20 177.6(5) . . . . ?
C16 C15 C20 C19 1.0(7) . . . . ?
S2 C15 C20 C19 -175.4(4) . . . . ?
C18 C19 C20 C15 -0.6(8) . . . . ?
C1 Si1 C22 C27 -72.8(4) . . . . ?
C7 Si1 C22 C27 -130.3(4) . . . . ?
Br1 Si1 C22 C27 80.5(4) . . . . ?
C1 Si1 C22 C23 114.5(4) . . . . ?
C7 Si1 C22 C23 57.0(5) . . . . ?
Br1 Si1 C22 C23 -92.2(4) . . . . ?
C27 C22 C23 C24 -0.9(7) . . . . ?
Si1 C22 C23 C24 171.9(4) . . . . ?
C27 C22 C23 C28 178.2(4) . . . . ?
Si1 C22 C23 C28 -9.1(6) . . . . ?
C22 C23 C24 C25 -1.6(7) . . . . ?
C28 C23 C24 C25 179.3(5) . . . . ?
C23 C24 C25 C26 2.7(7) . . . . ?
C23 C24 C25 C42 -176.1(5) . . . . ?
C24 C25 C26 C27 -1.3(7) . . . . ?
C42 C25 C26 C27 177.4(5) . . . . ?
C25 C26 C27 C22 -1.1(7) . . . . ?
C25 C26 C27 C35 177.6(4) . . . . ?
C23 C22 C27 C26 2.2(7) . . . . ?
Si1 C22 C27 C26 -170.6(4) . . . . ?
C23 C22 C27 C35 -176.4(4) . . . . ?
Si1 C22 C27 C35 10.7(6) . . . . ?
C24 C23 C28 Si3 73.6(5) . . . . ?
C22 C23 C28 Si3 -105.4(4) . . . . ?
C24 C23 C28 Si2 -63.6(5) . . . . ?
C22 C23 C28 Si2 117.3(4) . . . . ?
C23 C28 Si2 C31 -29.3(4) . . . . ?
Si3 C28 Si2 C31 -162.3(3) . . . . ?
C23 C28 Si2 C29 -147.8(4) . . . . ?
Si3 C28 Si2 C29 79.2(4) . . . . ?
C23 C28 Si2 C30 91.7(4) . . . . ?
Si3 C28 Si2 C30 -41.3(4) . . . . ?
C23 C28 Si3 C32 50.9(4) . . . . ?
Si2 C28 Si3 C32 -175.4(3) . . . . ?
C23 C28 Si3 C33 169.9(3) . . . . ?
Si2 C28 Si3 C33 -56.3(4) . . . . ?
C23 C28 Si3 C34 -68.2(4) . . . . ?
Si2 C28 Si3 C34 65.5(4) . . . . ?
C26 C27 C35 Si4 60.3(5) . . . . ?
C22 C27 C35 Si4 -121.1(4) . . . . ?
C26 C27 C35 Si5 -74.7(5) . . . . ?
C22 C27 C35 Si5 103.9(4) . . . . ?
C27 C35 Si4 C36 22.7(4) . . . . ?
Si5 C35 Si4 C36 153.3(3) . . . . ?
C27 C35 Si4 C38 141.9(4) . . . . ?
Si5 C35 Si4 C38 -87.5(3) . . . . ?
C27 C35 Si4 C37 -99.1(4) . . . . ?
Si5 C35 Si4 C37 31.5(4) . . . . ?
C27 C35 Si5 C41 -53.0(4) . . . . ?
Si4 C35 Si5 C41 173.6(3) . . . . ?
C27 C35 Si5 C39 65.3(4) . . . . ?
Si4 C35 Si5 C39 -68.2(4) . . . . ?
C27 C35 Si5 C40 -171.7(3) . . . . ?
Si4 C35 Si5 C40 54.8(3) . . . . ?
C26 C25 C42 C45 121.4(6) . . . . ?
C24 C25 C42 C45 -59.9(7) . . . . ?
C26 C25 C42 C44 -0.1(8) . . . . ?
C24 C25 C42 C44 178.6(5) . . . . ?
C26 C25 C42 C43 -118.8(6) . . . . ?
C24 C25 C42 C43 59.8(6) . . . . ?

_refine_diff_density_max         0.866
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_compound14
_audit_block_doi                 10.5517/ccdc.csd.cc220v87
_database_code_depnum_ccdc_archive 'CCDC 1907438'
loop_
_audit_author_name
_audit_author_address
'Takahiro Sasamori'
;Nagoya City University
Japan
;
_audit_update_record             
;
2020-04-29 deposited with the CCDC.	2020-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H59 Br Si5'
_chemical_formula_sum            'C30 H59 Br Si5'
_chemical_formula_weight         640.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   10.1417(2)
_cell_length_b                   16.7487(3)
_cell_length_c                   22.3189(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.750(2)
_cell_angle_gamma                90
_cell_volume                     3786.73(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    43678
_cell_measurement_theta_min      2.350
_cell_measurement_theta_max      25.499

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_F_000             1376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.260
_shelx_estimated_absorpt_T_min   0.906
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_process_details   
;
 MULABS - Empirical Correction for Absorption Anisotropy.
 Blessing, R. H., Acta Cryst., A51, 33-38 (1995).
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            48856
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.350
_diffrn_reflns_theta_max         28.366
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             8790
_reflns_number_gt                7460
_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       CrystalClear
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_publication_material  
;Yadokari-XG 2011 (Wakita,Nemoto et al., 2011)
;
_refine_special_details          
;
This compound is very sensitive towards air and moisture. Because of the difficulty in handling of the single crystal, some part of the simgle crystal would be decayed, which would be a reason for some alerts of the analysis.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0477P)²+2.5581P] 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         8790
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.0956
_refine_ls_wR_factor_gt          0.0910
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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
Br1 Br 0.23874(2) 0.46300(2) 0.50939(2) 0.02885(7) Uani 1 1 d . . . . .
Si1 Si 0.15803(5) 0.36916(3) 0.56858(2) 0.01472(11) Uani 1 1 d . . . . .
Si2 Si 0.18631(5) 0.11894(3) 0.51800(2) 0.01974(12) Uani 1 1 d . . . . .
Si3 Si 0.37309(6) 0.23060(3) 0.43703(2) 0.02399(13) Uani 1 1 d . . . . .
Si4 Si 0.25860(6) 0.36572(4) 0.76023(2) 0.02536(13) Uani 1 1 d . . . . .
Si5 Si 0.46144(7) 0.48056(4) 0.69215(3) 0.03060(14) Uani 1 1 d . . . . .
C1 C 0.30075(16) 0.30839(10) 0.59699(7) 0.0126(3) Uani 1 1 d . . . . .
C2 C 0.27270(17) 0.21701(11) 0.50568(7) 0.0149(3) Uani 1 1 d . . . . .
H31 H 0.199002 0.256329 0.499839 0.018 Uiso 1 1 calc R U . . .
C3 C 0.34437(16) 0.24358(10) 0.56306(8) 0.0136(3) Uani 1 1 d . . . . .
C4 C 0.52637(17) 0.22092(11) 0.63602(8) 0.0183(4) Uani 1 1 d . . . . .
C5 C 0.45698(17) 0.20153(11) 0.58317(8) 0.0168(3) Uani 1 1 d . . . . .
H1 H 0.486770 0.158288 0.559820 0.020 Uiso 1 1 calc R U . . .
C6 C 0.37099(17) 0.32932(10) 0.65079(8) 0.0146(3) Uani 1 1 d . . . . .
C7 C 0.33142(18) 0.39964(11) 0.68840(8) 0.0176(4) Uani 1 1 d . . . . .
H32 H 0.255416 0.424182 0.664864 0.021 Uiso 1 1 calc R U . . .
C8 C 0.48097(17) 0.28459(11) 0.66926(8) 0.0185(4) Uani 1 1 d . . . . .
H2 H 0.526849 0.298028 0.705986 0.022 Uiso 1 1 calc R U . . .
C9 C 0.00406(18) 0.39140(12) 0.60129(9) 0.0224(4) Uani 1 1 d . . . . .
C10 C -0.01186(18) 0.34269(12) 0.55429(9) 0.0218(4) Uani 1 1 d . . . . .
C11 C 0.0927(2) 0.12817(13) 0.58770(10) 0.0285(4) Uani 1 1 d . . . . .
H13 H 0.034481 0.174837 0.584473 0.043 Uiso 1 1 calc R U . . .
H14 H 0.154824 0.134558 0.622371 0.043 Uiso 1 1 calc R U . . .
H15 H 0.039625 0.079974 0.592847 0.043 Uiso 1 1 calc R U . . .
C12 C 0.5482(2) 0.48175(14) 0.62120(11) 0.0319(5) Uani 1 1 d . . . . .
H51 H 0.617662 0.522473 0.623486 0.048 Uiso 1 1 calc R U . . .
H52 H 0.485195 0.494122 0.587829 0.048 Uiso 1 1 calc R U . . .
H53 H 0.587809 0.429280 0.614653 0.048 Uiso 1 1 calc R U . . .
C13 C 0.64704(19) 0.17378(13) 0.65977(9) 0.0254(4) Uani 1 1 d . . . . .
C14 C -0.1259(2) 0.30777(14) 0.51891(10) 0.0293(5) Uani 1 1 d . . . . .
H3 H -0.208649 0.331631 0.532474 0.035 Uiso 1 1 calc R U . . .
H4 H -0.129345 0.249613 0.526588 0.035 Uiso 1 1 calc R U . . .
C15 C -0.0844(2) 0.43594(14) 0.64142(10) 0.0322(5) Uani 1 1 d . . . . .
H5 H -0.077538 0.412043 0.682025 0.039 Uiso 1 1 calc R U . . .
H6 H -0.177017 0.430309 0.625852 0.039 Uiso 1 1 calc R U . . .
C16 C 0.1235(2) 0.29360(14) 0.74186(10) 0.0325(5) Uani 1 1 d . . . . .
H42 H 0.159483 0.246789 0.721980 0.049 Uiso 1 1 calc R U . . .
H43 H 0.056643 0.319051 0.715051 0.049 Uiso 1 1 calc R U . . .
H44 H 0.083068 0.276920 0.778856 0.049 Uiso 1 1 calc R U . . .
C17 C -0.1173(2) 0.32182(15) 0.45235(10) 0.0346(5) Uani 1 1 d . . . . .
H7 H -0.121757 0.379250 0.444096 0.052 Uiso 1 1 calc R U . . .
H8 H -0.190951 0.294814 0.430746 0.052 Uiso 1 1 calc R U . . .
H9 H -0.033614 0.300504 0.439025 0.052 Uiso 1 1 calc R U . . .
C18 C 0.2987(2) 0.03144(12) 0.52862(10) 0.0304(5) Uani 1 1 d . . . . .
H16 H 0.246218 -0.017072 0.533358 0.046 Uiso 1 1 calc R U . . .
H17 H 0.356540 0.039547 0.564552 0.046 Uiso 1 1 calc R U . . .
H18 H 0.352468 0.025878 0.493522 0.046 Uiso 1 1 calc R U . . .
C19 C 0.0703(3) 0.09976(14) 0.45224(11) 0.0383(6) Uani 1 1 d . . . . .
H19 H 0.017452 0.052161 0.459856 0.057 Uiso 1 1 calc R U . . .
H20 H 0.120710 0.091180 0.416418 0.057 Uiso 1 1 calc R U . . .
H21 H 0.011769 0.145847 0.445878 0.057 Uiso 1 1 calc R U . . .
C20 C 0.2603(2) 0.26791(16) 0.37467(10) 0.0379(5) Uani 1 1 d . . . . .
H33 H 0.309348 0.273101 0.338092 0.057 Uiso 1 1 calc R U . . .
H34 H 0.224873 0.320113 0.385511 0.057 Uiso 1 1 calc R U . . .
H35 H 0.187420 0.230109 0.367651 0.057 Uiso 1 1 calc R U . . .
C21 C 0.6909(2) 0.11186(15) 0.61543(12) 0.0384(6) Uani 1 1 d . . . . .
H22 H 0.620009 0.072867 0.607830 0.058 Uiso 1 1 calc R U . . .
H23 H 0.769873 0.084500 0.632036 0.058 Uiso 1 1 calc R U . . .
H24 H 0.711177 0.138153 0.577742 0.058 Uiso 1 1 calc R U . . .
C22 C 0.6123(2) 0.13312(17) 0.71819(12) 0.0446(7) Uani 1 1 d . . . . .
H25 H 0.540161 0.095080 0.710101 0.067 Uiso 1 1 calc R U . . .
H26 H 0.584479 0.173490 0.746767 0.067 Uiso 1 1 calc R U . . .
H27 H 0.689790 0.104703 0.735203 0.067 Uiso 1 1 calc R U . . .
C23 C -0.0501(3) 0.52288(15) 0.64572(11) 0.0412(6) Uani 1 1 d . . . . .
H10 H 0.041702 0.528762 0.660797 0.062 Uiso 1 1 calc R U . . .
H11 H -0.108639 0.549314 0.673246 0.062 Uiso 1 1 calc R U . . .
H12 H -0.061061 0.547403 0.605924 0.062 Uiso 1 1 calc R U . . .
C24 C 0.7635(2) 0.23064(15) 0.67366(11) 0.0357(5) Uani 1 1 d . . . . .
H28 H 0.840546 0.199786 0.688303 0.054 Uiso 1 1 calc R U . . .
H29 H 0.739439 0.269018 0.704435 0.054 Uiso 1 1 calc R U . . .
H30 H 0.784660 0.259373 0.637100 0.054 Uiso 1 1 calc R U . . .
C25 C 0.5038(2) 0.30611(18) 0.45289(12) 0.0441(6) Uani 1 1 d . . . . .
H36 H 0.566871 0.285730 0.483848 0.066 Uiso 1 1 calc R U . . .
H37 H 0.463782 0.355478 0.467023 0.066 Uiso 1 1 calc R U . . .
H38 H 0.549939 0.317043 0.416173 0.066 Uiso 1 1 calc R U . . .
C26 C 0.3785(4) 0.57908(15) 0.69998(16) 0.0666(10) Uani 1 1 d . . . . .
H54 H 0.444341 0.621829 0.698780 0.100 Uiso 1 1 calc R U . . .
H55 H 0.335362 0.580999 0.738308 0.100 Uiso 1 1 calc R U . . .
H56 H 0.312320 0.586217 0.666978 0.100 Uiso 1 1 calc R U . . .
C27 C 0.4514(4) 0.13749(19) 0.41173(14) 0.0692(11) Uani 1 1 d . . . . .
H39 H 0.498668 0.148186 0.375290 0.104 Uiso 1 1 calc R U . . .
H40 H 0.383316 0.097012 0.403197 0.104 Uiso 1 1 calc R U . . .
H41 H 0.513771 0.117973 0.443297 0.104 Uiso 1 1 calc R U . . .
C28 C 0.1924(4) 0.45542(17) 0.79850(14) 0.0606(9) Uani 1 1 d . . . . .
H45 H 0.143382 0.438423 0.833083 0.091 Uiso 1 1 calc R U . . .
H46 H 0.133268 0.484830 0.770352 0.091 Uiso 1 1 calc R U . . .
H47 H 0.265717 0.490038 0.812127 0.091 Uiso 1 1 calc R U . . .
C29 C 0.3776(3) 0.3126(2) 0.81209(12) 0.0594(9) Uani 1 1 d . . . . .
H48 H 0.338691 0.305688 0.851114 0.089 Uiso 1 1 calc R U . . .
H49 H 0.458922 0.343991 0.817167 0.089 Uiso 1 1 calc R U . . .
H50 H 0.397871 0.260197 0.795356 0.089 Uiso 1 1 calc R U . . .
C30 C 0.5870(4) 0.4666(2) 0.75543(14) 0.0759(12) Uani 1 1 d . . . . .
H57 H 0.624316 0.412768 0.753601 0.114 Uiso 1 1 calc R U . . .
H58 H 0.544918 0.473749 0.793686 0.114 Uiso 1 1 calc R U . . .
H59 H 0.657641 0.506124 0.752172 0.114 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
Br1 Si1 2.2336(5) . ?
Si1 C10 1.793(2) . ?
Si1 C9 1.7942(19) . ?
Si1 C1 1.8561(17) . ?
Si2 C19 1.864(2) . ?
Si2 C18 1.865(2) . ?
Si2 C11 1.867(2) . ?
Si2 C2 1.8879(19) . ?
Si3 C27 1.851(3) . ?
Si3 C25 1.854(3) . ?
Si3 C20 1.866(2) . ?
Si3 C2 1.8936(18) . ?
Si4 C16 1.858(2) . ?
Si4 C29 1.858(3) . ?
Si4 C28 1.869(3) . ?
Si4 C7 1.8848(18) . ?
Si5 C12 1.848(2) . ?
Si5 C26 1.864(3) . ?
Si5 C30 1.871(3) . ?
Si5 C7 1.8900(19) . ?
C1 C3 1.407(2) . ?
C1 C6 1.411(2) . ?
C2 C3 1.509(2) . ?
C2 H31 1.0000 . ?
C3 C5 1.397(2) . ?
C4 C5 1.383(3) . ?
C4 C8 1.390(3) . ?
C4 C13 1.530(2) . ?
C5 H1 0.9500 . ?
C6 C8 1.390(2) . ?
C6 C7 1.512(2) . ?
C7 H32 1.0000 . ?
C8 H2 0.9500 . ?
C9 C10 1.333(3) . ?
C9 C15 1.497(3) . ?
C10 C14 1.488(3) . ?
C11 H13 0.9800 . ?
C11 H14 0.9800 . ?
C11 H15 0.9800 . ?
C12 H51 0.9800 . ?
C12 H52 0.9800 . ?
C12 H53 0.9800 . ?
C13 C21 1.515(3) . ?
C13 C22 1.527(3) . ?
C13 C24 1.537(3) . ?
C14 C17 1.511(3) . ?
C14 H3 0.9900 . ?
C14 H4 0.9900 . ?
C15 C23 1.499(3) . ?
C15 H5 0.9900 . ?
C15 H6 0.9900 . ?
C16 H42 0.9800 . ?
C16 H43 0.9800 . ?
C16 H44 0.9800 . ?
C17 H7 0.9800 . ?
C17 H8 0.9800 . ?
C17 H9 0.9800 . ?
C18 H16 0.9800 . ?
C18 H17 0.9800 . ?
C18 H18 0.9800 . ?
C19 H19 0.9800 . ?
C19 H20 0.9800 . ?
C19 H21 0.9800 . ?
C20 H33 0.9800 . ?
C20 H34 0.9800 . ?
C20 H35 0.9800 . ?
C21 H22 0.9800 . ?
C21 H23 0.9800 . ?
C21 H24 0.9800 . ?
C22 H25 0.9800 . ?
C22 H26 0.9800 . ?
C22 H27 0.9800 . ?
C23 H10 0.9800 . ?
C23 H11 0.9800 . ?
C23 H12 0.9800 . ?
C24 H28 0.9800 . ?
C24 H29 0.9800 . ?
C24 H30 0.9800 . ?
C25 H36 0.9800 . ?
C25 H37 0.9800 . ?
C25 H38 0.9800 . ?
C26 H54 0.9800 . ?
C26 H55 0.9800 . ?
C26 H56 0.9800 . ?
C27 H39 0.9800 . ?
C27 H40 0.9800 . ?
C27 H41 0.9800 . ?
C28 H45 0.9800 . ?
C28 H46 0.9800 . ?
C28 H47 0.9800 . ?
C29 H48 0.9800 . ?
C29 H49 0.9800 . ?
C29 H50 0.9800 . ?
C30 H57 0.9800 . ?
C30 H58 0.9800 . ?
C30 H59 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
C10 Si1 C9 43.61(9) . . ?
C10 Si1 C1 130.70(9) . . ?
C9 Si1 C1 130.88(8) . . ?
C10 Si1 Br1 116.43(7) . . ?
C9 Si1 Br1 116.45(7) . . ?
C1 Si1 Br1 106.62(6) . . ?
C19 Si2 C18 108.87(11) . . ?
C19 Si2 C11 110.07(11) . . ?
C18 Si2 C11 106.95(10) . . ?
C19 Si2 C2 108.35(9) . . ?
C18 Si2 C2 114.65(9) . . ?
C11 Si2 C2 107.90(9) . . ?
C27 Si3 C25 108.63(16) . . ?
C27 Si3 C20 108.14(15) . . ?
C25 Si3 C20 108.73(12) . . ?
C27 Si3 C2 113.64(11) . . ?
C25 Si3 C2 109.56(10) . . ?
C20 Si3 C2 108.03(10) . . ?
C16 Si4 C29 106.05(13) . . ?
C16 Si4 C28 110.25(13) . . ?
C29 Si4 C28 109.69(17) . . ?
C16 Si4 C7 108.86(9) . . ?
C29 Si4 C7 113.89(11) . . ?
C28 Si4 C7 108.09(11) . . ?
C12 Si5 C26 107.84(12) . . ?
C12 Si5 C30 108.26(15) . . ?
C26 Si5 C30 109.47(18) . . ?
C12 Si5 C7 109.25(9) . . ?
C26 Si5 C7 108.79(12) . . ?
C30 Si5 C7 113.11(11) . . ?
C3 C1 C6 119.39(15) . . ?
C3 C1 Si1 119.96(12) . . ?
C6 C1 Si1 120.55(13) . . ?
C3 C2 Si2 109.93(12) . . ?
C3 C2 Si3 113.29(12) . . ?
Si2 C2 Si3 119.59(9) . . ?
C3 C2 H31 104.1 . . ?
Si2 C2 H31 104.1 . . ?
Si3 C2 H31 104.1 . . ?
C5 C3 C1 119.30(16) . . ?
C5 C3 C2 118.48(15) . . ?
C1 C3 C2 122.22(15) . . ?
C5 C4 C8 117.86(16) . . ?
C5 C4 C13 122.71(17) . . ?
C8 C4 C13 119.41(17) . . ?
C4 C5 C3 122.02(17) . . ?
C4 C5 H1 119.0 . . ?
C3 C5 H1 119.0 . . ?
C8 C6 C1 118.94(16) . . ?
C8 C6 C7 119.08(16) . . ?
C1 C6 C7 121.97(15) . . ?
C6 C7 Si4 111.27(12) . . ?
C6 C7 Si5 112.33(12) . . ?
Si4 C7 Si5 118.65(9) . . ?
C6 C7 H32 104.3 . . ?
Si4 C7 H32 104.3 . . ?
Si5 C7 H32 104.3 . . ?
C6 C8 C4 122.48(16) . . ?
C6 C8 H2 118.8 . . ?
C4 C8 H2 118.8 . . ?
C10 C9 C15 136.27(19) . . ?
C10 C9 Si1 68.14(12) . . ?
C15 C9 Si1 154.85(17) . . ?
C9 C10 C14 136.04(19) . . ?
C9 C10 Si1 68.25(12) . . ?
C14 C10 Si1 155.12(16) . . ?
Si2 C11 H13 109.5 . . ?
Si2 C11 H14 109.5 . . ?
H13 C11 H14 109.5 . . ?
Si2 C11 H15 109.5 . . ?
H13 C11 H15 109.5 . . ?
H14 C11 H15 109.5 . . ?
Si5 C12 H51 109.5 . . ?
Si5 C12 H52 109.5 . . ?
H51 C12 H52 109.5 . . ?
Si5 C12 H53 109.5 . . ?
H51 C12 H53 109.5 . . ?
H52 C12 H53 109.5 . . ?
C21 C13 C22 109.9(2) . . ?
C21 C13 C4 112.46(17) . . ?
C22 C13 C4 108.20(16) . . ?
C21 C13 C24 108.01(18) . . ?
C22 C13 C24 108.10(19) . . ?
C4 C13 C24 110.13(17) . . ?
C10 C14 C17 112.37(18) . . ?
C10 C14 H3 109.1 . . ?
C17 C14 H3 109.1 . . ?
C10 C14 H4 109.1 . . ?
C17 C14 H4 109.1 . . ?
H3 C14 H4 107.9 . . ?
C9 C15 C23 112.24(19) . . ?
C9 C15 H5 109.2 . . ?
C23 C15 H5 109.2 . . ?
C9 C15 H6 109.2 . . ?
C23 C15 H6 109.2 . . ?
H5 C15 H6 107.9 . . ?
Si4 C16 H42 109.5 . . ?
Si4 C16 H43 109.5 . . ?
H42 C16 H43 109.5 . . ?
Si4 C16 H44 109.5 . . ?
H42 C16 H44 109.5 . . ?
H43 C16 H44 109.5 . . ?
C14 C17 H7 109.5 . . ?
C14 C17 H8 109.5 . . ?
H7 C17 H8 109.5 . . ?
C14 C17 H9 109.5 . . ?
H7 C17 H9 109.5 . . ?
H8 C17 H9 109.5 . . ?
Si2 C18 H16 109.5 . . ?
Si2 C18 H17 109.5 . . ?
H16 C18 H17 109.5 . . ?
Si2 C18 H18 109.5 . . ?
H16 C18 H18 109.5 . . ?
H17 C18 H18 109.5 . . ?
Si2 C19 H19 109.5 . . ?
Si2 C19 H20 109.5 . . ?
H19 C19 H20 109.5 . . ?
Si2 C19 H21 109.5 . . ?
H19 C19 H21 109.5 . . ?
H20 C19 H21 109.5 . . ?
Si3 C20 H33 109.5 . . ?
Si3 C20 H34 109.5 . . ?
H33 C20 H34 109.5 . . ?
Si3 C20 H35 109.5 . . ?
H33 C20 H35 109.5 . . ?
H34 C20 H35 109.5 . . ?
C13 C21 H22 109.5 . . ?
C13 C21 H23 109.5 . . ?
H22 C21 H23 109.5 . . ?
C13 C21 H24 109.5 . . ?
H22 C21 H24 109.5 . . ?
H23 C21 H24 109.5 . . ?
C13 C22 H25 109.5 . . ?
C13 C22 H26 109.5 . . ?
H25 C22 H26 109.5 . . ?
C13 C22 H27 109.5 . . ?
H25 C22 H27 109.5 . . ?
H26 C22 H27 109.5 . . ?
C15 C23 H10 109.5 . . ?
C15 C23 H11 109.5 . . ?
H10 C23 H11 109.5 . . ?
C15 C23 H12 109.5 . . ?
H10 C23 H12 109.5 . . ?
H11 C23 H12 109.5 . . ?
C13 C24 H28 109.5 . . ?
C13 C24 H29 109.5 . . ?
H28 C24 H29 109.5 . . ?
C13 C24 H30 109.5 . . ?
H28 C24 H30 109.5 . . ?
H29 C24 H30 109.5 . . ?
Si3 C25 H36 109.5 . . ?
Si3 C25 H37 109.5 . . ?
H36 C25 H37 109.5 . . ?
Si3 C25 H38 109.5 . . ?
H36 C25 H38 109.5 . . ?
H37 C25 H38 109.5 . . ?
Si5 C26 H54 109.5 . . ?
Si5 C26 H55 109.5 . . ?
H54 C26 H55 109.5 . . ?
Si5 C26 H56 109.5 . . ?
H54 C26 H56 109.5 . . ?
H55 C26 H56 109.5 . . ?
Si3 C27 H39 109.5 . . ?
Si3 C27 H40 109.5 . . ?
H39 C27 H40 109.5 . . ?
Si3 C27 H41 109.5 . . ?
H39 C27 H41 109.5 . . ?
H40 C27 H41 109.5 . . ?
Si4 C28 H45 109.5 . . ?
Si4 C28 H46 109.5 . . ?
H45 C28 H46 109.5 . . ?
Si4 C28 H47 109.5 . . ?
H45 C28 H47 109.5 . . ?
H46 C28 H47 109.5 . . ?
Si4 C29 H48 109.5 . . ?
Si4 C29 H49 109.5 . . ?
H48 C29 H49 109.5 . . ?
Si4 C29 H50 109.5 . . ?
H48 C29 H50 109.5 . . ?
H49 C29 H50 109.5 . . ?
Si5 C30 H57 109.5 . . ?
Si5 C30 H58 109.5 . . ?
H57 C30 H58 109.5 . . ?
Si5 C30 H59 109.5 . . ?
H57 C30 H59 109.5 . . ?
H58 C30 H59 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
C10 Si1 C1 C3 64.00(18) . . . . ?
C9 Si1 C1 C3 122.77(15) . . . . ?
Br1 Si1 C1 C3 -86.41(14) . . . . ?
C10 Si1 C1 C6 -119.67(15) . . . . ?
C9 Si1 C1 C6 -60.91(18) . . . . ?
Br1 Si1 C1 C6 89.92(13) . . . . ?
C19 Si2 C2 C3 167.66(14) . . . . ?
C18 Si2 C2 C3 -70.52(15) . . . . ?
C11 Si2 C2 C3 48.50(14) . . . . ?
C19 Si2 C2 Si3 -58.74(14) . . . . ?
C18 Si2 C2 Si3 63.08(13) . . . . ?
C11 Si2 C2 Si3 -177.89(10) . . . . ?
C27 Si3 C2 C3 100.45(19) . . . . ?
C25 Si3 C2 C3 -21.27(16) . . . . ?
C20 Si3 C2 C3 -139.56(14) . . . . ?
C27 Si3 C2 Si2 -31.72(19) . . . . ?
C25 Si3 C2 Si2 -153.44(12) . . . . ?
C20 Si3 C2 Si2 88.27(13) . . . . ?
C6 C1 C3 C5 -0.4(2) . . . . ?
Si1 C1 C3 C5 175.98(13) . . . . ?
C6 C1 C3 C2 178.91(15) . . . . ?
Si1 C1 C3 C2 -4.7(2) . . . . ?
Si2 C2 C3 C5 70.92(18) . . . . ?
Si3 C2 C3 C5 -65.80(19) . . . . ?
Si2 C2 C3 C1 -108.39(16) . . . . ?
Si3 C2 C3 C1 114.89(16) . . . . ?
C8 C4 C5 C3 -0.2(3) . . . . ?
C13 C4 C5 C3 177.87(17) . . . . ?
C1 C3 C5 C4 0.9(3) . . . . ?
C2 C3 C5 C4 -178.45(16) . . . . ?
C3 C1 C6 C8 -0.7(2) . . . . ?
Si1 C1 C6 C8 -177.09(13) . . . . ?
C3 C1 C6 C7 178.31(15) . . . . ?
Si1 C1 C6 C7 2.0(2) . . . . ?
C8 C6 C7 Si4 -72.16(18) . . . . ?
C1 C6 C7 Si4 108.79(16) . . . . ?
C8 C6 C7 Si5 63.58(19) . . . . ?
C1 C6 C7 Si5 -115.47(16) . . . . ?
C16 Si4 C7 C6 -52.76(15) . . . . ?
C29 Si4 C7 C6 65.33(18) . . . . ?
C28 Si4 C7 C6 -172.51(16) . . . . ?
C16 Si4 C7 Si5 174.60(11) . . . . ?
C29 Si4 C7 Si5 -67.31(17) . . . . ?
C28 Si4 C7 Si5 54.85(17) . . . . ?
C12 Si5 C7 C6 31.75(16) . . . . ?
C26 Si5 C7 C6 149.23(16) . . . . ?
C30 Si5 C7 C6 -88.91(19) . . . . ?
C12 Si5 C7 Si4 163.92(11) . . . . ?
C26 Si5 C7 Si4 -78.60(16) . . . . ?
C30 Si5 C7 Si4 43.3(2) . . . . ?
C1 C6 C8 C4 1.5(3) . . . . ?
C7 C6 C8 C4 -177.61(16) . . . . ?
C5 C4 C8 C6 -1.0(3) . . . . ?
C13 C4 C8 C6 -179.14(17) . . . . ?
C1 Si1 C9 C10 -109.99(14) . . . . ?
Br1 Si1 C9 C10 101.46(12) . . . . ?
C10 Si1 C9 C15 -167.8(4) . . . . ?
C1 Si1 C9 C15 82.2(4) . . . . ?
Br1 Si1 C9 C15 -66.3(4) . . . . ?
C15 C9 C10 C14 -0.9(4) . . . . ?
Si1 C9 C10 C14 -173.4(3) . . . . ?
C15 C9 C10 Si1 172.5(3) . . . . ?
C1 Si1 C10 C9 110.40(14) . . . . ?
Br1 Si1 C10 C9 -101.50(11) . . . . ?
C9 Si1 C10 C14 169.1(4) . . . . ?
C1 Si1 C10 C14 -80.5(4) . . . . ?
Br1 Si1 C10 C14 67.6(4) . . . . ?
C5 C4 C13 C21 7.5(3) . . . . ?
C8 C4 C13 C21 -174.50(18) . . . . ?
C5 C4 C13 C22 -114.1(2) . . . . ?
C8 C4 C13 C22 64.0(2) . . . . ?
C5 C4 C13 C24 128.0(2) . . . . ?
C8 C4 C13 C24 -54.0(2) . . . . ?
C9 C10 C14 C17 127.9(3) . . . . ?
Si1 C10 C14 C17 -37.4(5) . . . . ?
C10 C9 C15 C23 -127.6(3) . . . . ?
Si1 C9 C15 C23 35.9(5) . . . . ?

_refine_diff_density_max         0.956
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_7brev3
_audit_block_doi                 10.5517/ccdc.csd.cc220v76
_database_code_depnum_ccdc_archive 'CCDC 1907437'
loop_
_audit_author_name
_audit_author_address
'Takahiro Sasamori'
;Nagoya City University
Japan
;
_audit_update_record             
;
2020-05-02 deposited with the CCDC.	2020-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C47 H77.06 Br0.94 Ge N2 O4.06 S2 Si4, 0.5(C6H6)'
_chemical_formula_sum            'C50 H80.06 Br0.94 Ge N2 O4.06 S2 Si4'
_chemical_formula_weight         1098.36

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'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Si Si 0.0817 0.0704 '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                   10.73850(10)
_cell_length_b                   20.7088(2)
_cell_length_c                   26.3913(3)
_cell_angle_alpha                76.8720(10)
_cell_angle_beta                 88.0890(10)
_cell_angle_gamma                78.7730(10)
_cell_volume                     5605.81(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    103940
_cell_measurement_theta_min      1.585
_cell_measurement_theta_max      25.999

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_F_000             2318
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.419
_shelx_estimated_absorpt_T_min   0.871
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_process_details   
;
 MULABS - Empirical Correction for Absorption Anisotropy.
 Blessing, R. H., Acta Cryst., A51, 33-38 (1995).
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            111649
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.585
_diffrn_reflns_theta_max         28.348
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             25803
_reflns_number_gt                19913
_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.
 
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C96-C95
 1.39 with sigma of 0.005
 C96-C97
 1.39 with sigma of 0.005
 C98-C100
 1.39 with sigma of 0.005
 C100-C99
 1.39 with sigma of 0.005
 C97-C98
 1.39 with sigma of 0.005
 C99-C95
 1.39 with sigma of 0.005
 C46-C47 ∼ C46A-C47A
 with sigma of 0.04
 C44-C45 ∼ C44-C45A
 with sigma of 0.04
 C44-C46 ∼ C44-C46A
 with sigma of 0.04
 C44-C47 ∼ C44-C47A
 with sigma of 0.04
 C45-C46 ∼ C45A-C46A
 with sigma of 0.04
 C45-C47 ∼ C45A-C47A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(Br1) = Uanis(O9)
Uanis(Br2) = Uanis(O10)
4. Others
 Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=Sof(C46A)=Sof(H46D)=Sof(H46E)=
 Sof(H46F)=Sof(C47A)=Sof(H47D)=Sof(H47E)=Sof(H47F)=1-FVAR(1)
 Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(H47C)=FVAR(1)
 Fixed Sof: C95(0.5) H95(0.5) C96(0.5) H96(0.5) C97(0.5) H97(0.5) C98(0.5)
 H98(0.5) C99(0.5) H99(0.5) C100(0.5) H100(0.5) C101(0.5) H101(0.5) C102(0.5)
 H102(0.5) C103(0.5) H103(0.5) C104(0.5) H104(0.5) C105(0.5) H105(0.5)
 C106(0.5) H106(0.5) Br1(0.94) Br2(0.94) O9(0.06) H107(0.06) O10(0.06) H108(0.06)
5.a Ternary CH refined with riding coordinates:
 C30(H30), C37(H37), C77(H77), C84(H84)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C8(H8A,H8B), C9(H9A,H9B), C49(H49A,H49B), C50(H50A,
 H50B), C54(H54A,H54B), C55(H55A,H55B)
5.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C14(H14), C15(H15), C18(H18), C19(H19), C21(H21),
 C22(H22), C26(H26), C28(H28), C58(H58), C59(H59), C61(H61), C62(H62), C65(H65),
  C66(H66), C68(H68), C69(H69), C73(H73), C75(H75), C95(H95), C96(H96),
 C97(H97), C98(H98), C99(H99), C100(H100), C101(H101), C102(H102), C103(H103),
 C104(H104), C105(H105), C106(H106)
5.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C16(H16A,H16B,H16C), C23(H23A,H23B,H23C),
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,
 H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,
 H47C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C63(H63A,H63B,H63C), C70(H70A,
 H70B,H70C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C),
 C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C85(H85A,H85B,
 H85C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C89(H89A,
 H89B,H89C), C90(H90A,H90B,H90C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C),
 C94(H94A,H94B,H94C), C45A(H45D,H45E,H45F), C46A(H46D,H46E,H46F), C47A(H47D,
 H47E,H47F)
;

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_publication_material  
;Yadokari-XG 2011 (Wakita,Nemoto et al., 2011)
;
_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)+(0.0404P)²+2.5349P] 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         25803
_refine_ls_number_parameters     1268
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0893
_refine_ls_wR_factor_gt          0.0819
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.37548(2) 0.75788(2) 0.17493(2) 0.02679(6) Uani 1 1 d . . . . .
Br1 Br 0.33245(4) 0.83661(2) 0.23204(2) 0.03597(8) Uani 0.94 1 d . . P A 1
C1 C 0.23483(19) 0.80388(10) 0.12350(7) 0.0196(4) Uani 1 1 d . . . . .
C2 C 0.15974(19) 0.76703(10) 0.10882(7) 0.0185(4) Uani 1 1 d . . . . .
C3 C 0.05843(19) 0.79223(10) 0.06580(7) 0.0200(4) Uani 1 1 d . . . . .
H3A H 0.050522 0.753751 0.050492 0.024 Uiso 1 1 calc R U . . .
H3B H -0.023879 0.806360 0.081973 0.024 Uiso 1 1 calc R U . . .
N1 N 0.07999(16) 0.84922(8) 0.02272(6) 0.0208(4) Uani 1 1 d . . . . .
C4 C 0.1916(2) 0.83054(11) -0.00967(8) 0.0248(5) Uani 1 1 d . . . . .
H4A H 0.158987 0.819236 -0.040575 0.030 Uiso 1 1 calc R U . . .
H4B H 0.243885 0.788424 0.010617 0.030 Uiso 1 1 calc R U . . .
C5 C 0.2817(2) 0.88041(11) -0.02949(8) 0.0259(5) Uani 1 1 d . . . . .
C6 C 0.2458(3) 0.92672(13) -0.08307(9) 0.0380(6) Uani 1 1 d . . . . .
H6A H 0.168181 0.959556 -0.080328 0.057 Uiso 1 1 calc R U . . .
H6B H 0.231381 0.899558 -0.107472 0.057 Uiso 1 1 calc R U . . .
H6C H 0.314959 0.950683 -0.095698 0.057 Uiso 1 1 calc R U . . .
C7 C 0.4104(2) 0.83492(12) -0.03500(9) 0.0345(6) Uani 1 1 d . . . . .
H7A H 0.472415 0.863078 -0.049326 0.052 Uiso 1 1 calc R U . . .
H7B H 0.401011 0.805583 -0.058430 0.052 Uiso 1 1 calc R U . . .
H7C H 0.439918 0.807100 -0.000762 0.052 Uiso 1 1 calc R U . . .
C8 C 0.2918(2) 0.92608(11) 0.00740(8) 0.0247(5) Uani 1 1 d . . . . .
H8A H 0.355049 0.954384 -0.006455 0.030 Uiso 1 1 calc R U . . .
H8B H 0.208802 0.956726 0.007940 0.030 Uiso 1 1 calc R U . . .
N2 N 0.32848(16) 0.88993(9) 0.06137(6) 0.0232(4) Uani 1 1 d . . . . .
C9 C 0.2289(2) 0.87862(10) 0.10082(8) 0.0211(4) Uani 1 1 d . . . . .
H9A H 0.144353 0.898925 0.084581 0.025 Uiso 1 1 calc R U . . .
H9B H 0.239979 0.901314 0.129121 0.025 Uiso 1 1 calc R U . . .
S1 S -0.05286(5) 0.89293(3) -0.00739(2) 0.02448(12) Uani 1 1 d . . . . .
O1 O -0.14066(14) 0.90768(8) 0.03209(6) 0.0309(4) Uani 1 1 d . . . . .
O2 O -0.02017(15) 0.94679(8) -0.04629(6) 0.0339(4) Uani 1 1 d . . . . .
C10 C -0.1111(2) 0.83850(11) -0.03900(8) 0.0243(5) Uani 1 1 d . . . . .
C11 C -0.0705(2) 0.83375(12) -0.08882(8) 0.0307(5) Uani 1 1 d . . . . .
H11 H -0.013540 0.860945 -0.106384 0.037 Uiso 1 1 calc R U . . .
C12 C -0.1136(2) 0.78919(13) -0.11255(9) 0.0359(6) Uani 1 1 d . . . . .
H12 H -0.085259 0.785810 -0.146509 0.043 Uiso 1 1 calc R U . . .
C13 C -0.1968(2) 0.74947(12) -0.08797(9) 0.0346(6) Uani 1 1 d . . . . .
C14 C -0.2385(2) 0.75596(12) -0.03865(9) 0.0332(5) Uani 1 1 d . . . . .
H14 H -0.297070 0.729497 -0.021529 0.040 Uiso 1 1 calc R U . . .
C15 C -0.1968(2) 0.79998(11) -0.01397(8) 0.0284(5) Uani 1 1 d . . . . .
H15 H -0.226414 0.803871 0.019741 0.034 Uiso 1 1 calc R U . . .
C16 C -0.2422(3) 0.70063(15) -0.11438(12) 0.0564(8) Uani 1 1 d . . . . .
H16A H -0.244309 0.718280 -0.152143 0.085 Uiso 1 1 calc R U . . .
H16B H -0.327658 0.695133 -0.102337 0.085 Uiso 1 1 calc R U . . .
H16C H -0.184146 0.656775 -0.105783 0.085 Uiso 1 1 calc R U . . .
S2 S 0.46653(5) 0.88597(3) 0.08449(2) 0.02636(12) Uani 1 1 d . . . . .
O3 O 0.49377(14) 0.82398(8) 0.12510(6) 0.0300(4) Uani 1 1 d . . . . .
O4 O 0.55505(15) 0.89318(9) 0.04314(7) 0.0396(4) Uani 1 1 d . . . . .
C17 C 0.4573(2) 0.95257(11) 0.11667(8) 0.0258(5) Uani 1 1 d . . . . .
C18 C 0.5237(2) 0.94197(12) 0.16269(9) 0.0314(5) Uani 1 1 d . . . . .
H18 H 0.571363 0.898539 0.177883 0.038 Uiso 1 1 calc R U . . .
C19 C 0.5197(2) 0.99533(12) 0.18630(9) 0.0336(5) Uani 1 1 d . . . . .
H19 H 0.566824 0.988402 0.217553 0.040 Uiso 1 1 calc R U . . .
C20 C 0.4489(2) 1.05868(12) 0.16551(9) 0.0321(5) Uani 1 1 d . . . . .
C21 C 0.3824(2) 1.06750(12) 0.11933(10) 0.0351(6) Uani 1 1 d . . . . .
H21 H 0.332732 1.110558 0.104562 0.042 Uiso 1 1 calc R U . . .
C22 C 0.3869(2) 1.01560(12) 0.09455(9) 0.0323(5) Uani 1 1 d . . . . .
H22 H 0.342208 1.022825 0.062659 0.039 Uiso 1 1 calc R U . . .
C23 C 0.4449(3) 1.11650(14) 0.19102(11) 0.0486(7) Uani 1 1 d . . . . .
H23A H 0.472798 1.153868 0.166362 0.073 Uiso 1 1 calc R U . . .
H23B H 0.501471 1.102023 0.221571 0.073 Uiso 1 1 calc R U . . .
H23C H 0.357962 1.131519 0.201866 0.073 Uiso 1 1 calc R U . . .
C24 C 0.16015(19) 0.69532(10) 0.13871(7) 0.0183(4) Uani 1 1 d . . . . .
C25 C 0.2105(2) 0.63944(10) 0.11707(7) 0.0213(4) Uani 1 1 d . . . . .
C26 C 0.2083(2) 0.57433(10) 0.14583(8) 0.0252(5) Uani 1 1 d . . . . .
H26 H 0.246772 0.537232 0.131465 0.030 Uiso 1 1 calc R U . . .
C27 C 0.1534(2) 0.56101(10) 0.19402(8) 0.0228(4) Uani 1 1 d . . . . .
C28 C 0.1010(2) 0.61677(10) 0.21407(8) 0.0229(4) Uani 1 1 d . . . . .
H28 H 0.061174 0.609026 0.247006 0.027 Uiso 1 1 calc R U . . .
C29 C 0.10342(19) 0.68335(10) 0.18870(7) 0.0195(4) Uani 1 1 d . . . . .
C30 C 0.2598(2) 0.64480(11) 0.06202(8) 0.0263(5) Uani 1 1 d . . . . .
H30 H 0.243891 0.694329 0.045969 0.032 Uiso 1 1 calc R U . . .
Si1 Si 0.15689(7) 0.60808(3) 0.02266(3) 0.03611(17) Uani 1 1 d . . . . .
C31 C -0.0077(3) 0.61343(14) 0.04857(11) 0.0479(7) Uani 1 1 d . . . . .
H31A H -0.044763 0.660576 0.048605 0.072 Uiso 1 1 calc R U . . .
H31B H -0.005279 0.585962 0.084173 0.072 Uiso 1 1 calc R U . . .
H31C H -0.059639 0.596577 0.026526 0.072 Uiso 1 1 calc R U . . .
C32 C 0.2190(3) 0.51746(13) 0.02143(11) 0.0529(8) Uani 1 1 d . . . . .
H32A H 0.162922 0.502511 -0.000225 0.079 Uiso 1 1 calc R U . . .
H32B H 0.221854 0.489621 0.056918 0.079 Uiso 1 1 calc R U . . .
H32C H 0.304635 0.512816 0.006938 0.079 Uiso 1 1 calc R U . . .
C33 C 0.1461(3) 0.65807(16) -0.04582(10) 0.0573(8) Uani 1 1 d . . . . .
H33A H 0.095304 0.638787 -0.066558 0.086 Uiso 1 1 calc R U . . .
H33B H 0.231547 0.656711 -0.060295 0.086 Uiso 1 1 calc R U . . .
H33C H 0.105726 0.705011 -0.046635 0.086 Uiso 1 1 calc R U . . .
Si2 Si 0.43717(7) 0.61544(3) 0.05697(2) 0.03043(15) Uani 1 1 d . . . . .
C34 C 0.4795(3) 0.62684(13) -0.01327(9) 0.0436(7) Uani 1 1 d . . . . .
H34A H 0.448854 0.673935 -0.031280 0.065 Uiso 1 1 calc R U . . .
H34B H 0.439965 0.597059 -0.028910 0.065 Uiso 1 1 calc R U . . .
H34C H 0.571956 0.615504 -0.016487 0.065 Uiso 1 1 calc R U . . .
C35 C 0.4957(3) 0.52599(12) 0.09124(10) 0.0407(6) Uani 1 1 d . . . . .
H35A H 0.587124 0.513645 0.085700 0.061 Uiso 1 1 calc R U . . .
H35B H 0.451278 0.496417 0.077495 0.061 Uiso 1 1 calc R U . . .
H35C H 0.479475 0.520831 0.128575 0.061 Uiso 1 1 calc R U . . .
C36 C 0.5254(3) 0.66696(13) 0.08587(10) 0.0431(6) Uani 1 1 d . . . . .
H36A H 0.513595 0.657505 0.123638 0.065 Uiso 1 1 calc R U . . .
H36B H 0.493349 0.715000 0.071028 0.065 Uiso 1 1 calc R U . . .
H36C H 0.615936 0.655626 0.078246 0.065 Uiso 1 1 calc R U . . .
C37 C 0.0404(2) 0.73888(10) 0.21537(8) 0.0215(4) Uani 1 1 d . . . . .
H37 H 0.085442 0.776960 0.201042 0.026 Uiso 1 1 calc R U . . .
Si3 Si 0.07003(6) 0.72048(3) 0.28821(2) 0.02591(13) Uani 1 1 d . . . . .
C38 C 0.2383(2) 0.67700(13) 0.30325(9) 0.0352(6) Uani 1 1 d . . . . .
H38A H 0.294268 0.699200 0.277947 0.053 Uiso 1 1 calc R U . . .
H38B H 0.247997 0.629574 0.301333 0.053 Uiso 1 1 calc R U . . .
H38C H 0.260815 0.679410 0.338356 0.053 Uiso 1 1 calc R U . . .
C39 C -0.0296(2) 0.66483(13) 0.33014(9) 0.0366(6) Uani 1 1 d . . . . .
H39A H -0.033041 0.626142 0.315015 0.055 Uiso 1 1 calc R U . . .
H39B H -0.115662 0.690618 0.332158 0.055 Uiso 1 1 calc R U . . .
H39C H 0.007995 0.648640 0.365154 0.055 Uiso 1 1 calc R U . . .
C40 C 0.0378(3) 0.80223(13) 0.30927(10) 0.0408(6) Uani 1 1 d . . . . .
H40A H 0.064747 0.794448 0.345624 0.061 Uiso 1 1 calc R U . . .
H40B H -0.053307 0.821310 0.305972 0.061 Uiso 1 1 calc R U . . .
H40C H 0.085027 0.833865 0.287273 0.061 Uiso 1 1 calc R U . . .
Si4 Si -0.13206(6) 0.77469(3) 0.19330(2) 0.02747(14) Uani 1 1 d . . . . .
C41 C -0.2509(2) 0.77197(14) 0.24688(10) 0.0445(7) Uani 1 1 d . . . . .
H41A H -0.335332 0.794162 0.232375 0.067 Uiso 1 1 calc R U . . .
H41B H -0.227590 0.795491 0.272378 0.067 Uiso 1 1 calc R U . . .
H41C H -0.252081 0.724838 0.263948 0.067 Uiso 1 1 calc R U . . .
C42 C -0.1407(3) 0.86569(12) 0.16153(10) 0.0422(6) Uani 1 1 d . . . . .
H42A H -0.063585 0.871023 0.141348 0.063 Uiso 1 1 calc R U . . .
H42B H -0.147886 0.892206 0.188245 0.063 Uiso 1 1 calc R U . . .
H42C H -0.215028 0.881621 0.138306 0.063 Uiso 1 1 calc R U . . .
C43 C -0.1837(2) 0.72563(14) 0.14940(10) 0.0402(6) Uani 1 1 d . . . . .
H43A H -0.267154 0.748667 0.134269 0.060 Uiso 1 1 calc R U . . .
H43B H -0.189247 0.680214 0.169373 0.060 Uiso 1 1 calc R U . . .
H43C H -0.121949 0.722242 0.121491 0.060 Uiso 1 1 calc R U . . .
C44 C 0.1483(2) 0.48908(11) 0.22420(9) 0.0302(5) Uani 1 1 d D . . . .
C45 C 0.0146(3) 0.48374(15) 0.24418(14) 0.0448(9) Uani 0.847(4) 1 d D . P B 1
H45A H -0.044936 0.495823 0.214683 0.067 Uiso 0.847(4) 1 calc R U P B 1
H45B H -0.010802 0.514648 0.267439 0.067 Uiso 0.847(4) 1 calc R U P B 1
H45C H 0.013960 0.437306 0.263243 0.067 Uiso 0.847(4) 1 calc R U P B 1
C46 C 0.1894(4) 0.43602(14) 0.19251(13) 0.0520(11) Uani 0.847(4) 1 d D . P B 1
H46A H 0.185585 0.391238 0.214130 0.078 Uiso 0.847(4) 1 calc R U P B 1
H46B H 0.276636 0.437097 0.180660 0.078 Uiso 0.847(4) 1 calc R U P B 1
H46C H 0.132703 0.445489 0.162299 0.078 Uiso 0.847(4) 1 calc R U P B 1
C47 C 0.2356(4) 0.47111(17) 0.27244(13) 0.0543(11) Uani 0.847(4) 1 d D . P B 1
H47A H 0.208616 0.503875 0.294115 0.081 Uiso 0.847(4) 1 calc R U P B 1
H47B H 0.323305 0.472305 0.261411 0.081 Uiso 0.847(4) 1 calc R U P B 1
H47C H 0.230421 0.425688 0.292515 0.081 Uiso 0.847(4) 1 calc R U P B 1
Ge2 Ge 1.07478(2) 0.25910(2) 0.31532(2) 0.02337(6) Uani 1 1 d . . . . .
Br2 Br 1.08811(3) 0.18050(2) 0.25864(2) 0.03159(8) Uani 0.94 1 d . . P C 1
C48 C 0.97548(19) 0.20875(10) 0.37073(7) 0.0176(4) Uani 1 1 d . . . . .
C49 C 1.03461(19) 0.13539(10) 0.39275(7) 0.0192(4) Uani 1 1 d . . . . .
H49A H 0.968934 0.110926 0.410345 0.023 Uiso 1 1 calc R U . . .
H49B H 1.070136 0.113844 0.364183 0.023 Uiso 1 1 calc R U . . .
N3 N 1.13715(16) 0.13127(8) 0.43054(6) 0.0201(4) Uani 1 1 d . . . . .
C50 C 1.1313(2) 0.09008(10) 0.48383(7) 0.0218(4) Uani 1 1 d . . . . .
H50A H 1.218300 0.066254 0.495291 0.026 Uiso 1 1 calc R U . . .
H50B H 1.080263 0.055327 0.482954 0.026 Uiso 1 1 calc R U . . .
C51 C 1.0744(2) 0.12977(10) 0.52415(8) 0.0224(4) Uani 1 1 d . . . . .
C52 C 1.1579(2) 0.17864(11) 0.53298(8) 0.0278(5) Uani 1 1 d . . . . .
H52A H 1.242479 0.153150 0.544925 0.042 Uiso 1 1 calc R U . . .
H52B H 1.119231 0.202591 0.559364 0.042 Uiso 1 1 calc R U . . .
H52C H 1.165142 0.211377 0.500297 0.042 Uiso 1 1 calc R U . . .
C53 C 1.0726(2) 0.07797(12) 0.57566(8) 0.0317(5) Uani 1 1 d . . . . .
H53A H 1.028900 0.042525 0.570582 0.048 Uiso 1 1 calc R U . . .
H53B H 1.027851 0.100448 0.601805 0.048 Uiso 1 1 calc R U . . .
H53C H 1.159950 0.057781 0.587578 0.048 Uiso 1 1 calc R U . . .
C54 C 0.94494(19) 0.17589(10) 0.50639(8) 0.0208(4) Uani 1 1 d . . . . .
H54A H 0.899673 0.184628 0.538176 0.025 Uiso 1 1 calc R U . . .
H54B H 0.962729 0.219718 0.486518 0.025 Uiso 1 1 calc R U . . .
N4 N 0.85422(16) 0.15531(8) 0.47458(6) 0.0193(4) Uani 1 1 d . . . . .
C55 C 0.78867(19) 0.21220(10) 0.43314(7) 0.0194(4) Uani 1 1 d . . . . .
H55A H 0.747713 0.249090 0.449827 0.023 Uiso 1 1 calc R U . . .
H55B H 0.720176 0.196413 0.418002 0.023 Uiso 1 1 calc R U . . .
C56 C 0.87001(19) 0.24198(9) 0.38845(7) 0.0165(4) Uani 1 1 d . . . . .
S3 S 1.27276(5) 0.14297(3) 0.40669(2) 0.02246(11) Uani 1 1 d . . . . .
O5 O 1.24381(13) 0.19288(7) 0.35768(5) 0.0248(3) Uani 1 1 d . . . . .
O6 O 1.34453(14) 0.15856(8) 0.44529(6) 0.0308(4) Uani 1 1 d . . . . .
C57 C 1.3609(2) 0.07016(11) 0.38960(8) 0.0235(4) Uani 1 1 d . . . . .
C58 C 1.4548(2) 0.02947(12) 0.42330(9) 0.0301(5) Uani 1 1 d . . . . .
H58 H 1.467016 0.038664 0.456262 0.036 Uiso 1 1 calc R U . . .
C59 C 1.5305(2) -0.02464(12) 0.40837(9) 0.0344(6) Uani 1 1 d . . . . .
H59 H 1.594326 -0.053133 0.431695 0.041 Uiso 1 1 calc R U . . .
C60 C 1.5161(2) -0.03864(11) 0.36025(9) 0.0308(5) Uani 1 1 d . . . . .
C61 C 1.4192(2) 0.00222(12) 0.32798(9) 0.0341(5) Uani 1 1 d . . . . .
H61 H 1.405888 -0.007426 0.295287 0.041 Uiso 1 1 calc R U . . .
C62 C 1.3414(2) 0.05655(12) 0.34191(9) 0.0311(5) Uani 1 1 d . . . . .
H62 H 1.275594 0.084130 0.319130 0.037 Uiso 1 1 calc R U . . .
C63 C 1.6052(2) -0.09424(13) 0.34231(11) 0.0421(6) Uani 1 1 d . . . . .
H63A H 1.561716 -0.110123 0.316824 0.063 Uiso 1 1 calc R U . . .
H63B H 1.632713 -0.131757 0.372192 0.063 Uiso 1 1 calc R U . . .
H63C H 1.679478 -0.077143 0.326210 0.063 Uiso 1 1 calc R U . . .
S4 S 0.75641(5) 0.10777(3) 0.50639(2) 0.02394(12) Uani 1 1 d . . . . .
O7 O 0.68513(16) 0.09163(8) 0.46785(6) 0.0337(4) Uani 1 1 d . . . . .
O8 O 0.83176(16) 0.05478(8) 0.54342(6) 0.0333(4) Uani 1 1 d . . . . .
C64 C 0.6531(2) 0.15877(11) 0.54085(8) 0.0246(5) Uani 1 1 d . . . . .
C65 C 0.5427(2) 0.19874(12) 0.51727(9) 0.0311(5) Uani 1 1 d . . . . .
H65 H 0.519402 0.196791 0.483310 0.037 Uiso 1 1 calc R U . . .
C66 C 0.4669(2) 0.24153(13) 0.54390(10) 0.0399(6) Uani 1 1 d . . . . .
H66 H 0.390511 0.268719 0.527932 0.048 Uiso 1 1 calc R U . . .
C67 C 0.4989(3) 0.24596(14) 0.59315(10) 0.0429(7) Uani 1 1 d . . . . .
C68 C 0.6081(3) 0.20414(14) 0.61640(10) 0.0420(6) Uani 1 1 d . . . . .
H68 H 0.630540 0.205632 0.650581 0.050 Uiso 1 1 calc R U . . .
C69 C 0.6852(2) 0.16033(12) 0.59105(8) 0.0318(5) Uani 1 1 d . . . . .
H69 H 0.759323 0.131552 0.607728 0.038 Uiso 1 1 calc R U . . .
C70 C 0.4176(3) 0.29383(18) 0.62142(14) 0.0737(11) Uani 1 1 d . . . . .
H70A H 0.446377 0.337094 0.613585 0.111 Uiso 1 1 calc R U . . .
H70B H 0.424456 0.274589 0.658969 0.111 Uiso 1 1 calc R U . . .
H70C H 0.328973 0.301021 0.610135 0.111 Uiso 1 1 calc R U . . .
C71 C 0.81398(18) 0.31412(9) 0.36105(7) 0.0169(4) Uani 1 1 d . . . . .
C72 C 0.81874(19) 0.36869(10) 0.38442(7) 0.0196(4) Uani 1 1 d . . . . .
C73 C 0.7655(2) 0.43443(10) 0.35855(8) 0.0234(4) Uani 1 1 d . . . . .
H73 H 0.773336 0.470617 0.374070 0.028 Uiso 1 1 calc R U . . .
C74 C 0.7021(2) 0.44932(10) 0.31146(8) 0.0232(4) Uani 1 1 d . . . . .
C75 C 0.6964(2) 0.39539(10) 0.28938(8) 0.0227(4) Uani 1 1 d . . . . .
H75 H 0.653030 0.404406 0.257004 0.027 Uiso 1 1 calc R U . . .
C76 C 0.75101(19) 0.32835(10) 0.31200(7) 0.0181(4) Uani 1 1 d . . . . .
C77 C 0.8702(2) 0.36106(10) 0.43874(8) 0.0221(4) Uani 1 1 d . . . . .
H77 H 0.891780 0.311191 0.453246 0.027 Uiso 1 1 calc R U . . .
Si5 Si 1.02525(6) 0.39138(3) 0.44042(2) 0.02508(13) Uani 1 1 d . . . . .
C78 C 1.1516(2) 0.34131(13) 0.40773(10) 0.0386(6) Uani 1 1 d . . . . .
H78A H 1.233489 0.353220 0.412964 0.058 Uiso 1 1 calc R U . . .
H78B H 1.132419 0.351220 0.370406 0.058 Uiso 1 1 calc R U . . .
H78C H 1.155771 0.293045 0.422563 0.058 Uiso 1 1 calc R U . . .
C79 C 1.0159(2) 0.48166(11) 0.40664(9) 0.0352(6) Uani 1 1 d . . . . .
H79A H 1.098034 0.494531 0.409560 0.053 Uiso 1 1 calc R U . . .
H79B H 0.950202 0.510213 0.422777 0.053 Uiso 1 1 calc R U . . .
H79C H 0.994517 0.487702 0.369836 0.053 Uiso 1 1 calc R U . . .
C80 C 1.0756(3) 0.37801(12) 0.50971(9) 0.0364(6) Uani 1 1 d . . . . .
H80A H 1.076537 0.330943 0.527603 0.055 Uiso 1 1 calc R U . . .
H80B H 1.015736 0.408098 0.526922 0.055 Uiso 1 1 calc R U . . .
H80C H 1.160810 0.387980 0.510967 0.055 Uiso 1 1 calc R U . . .
Si6 Si 0.74006(7) 0.39366(3) 0.48239(2) 0.03139(15) Uani 1 1 d . . . . .
C81 C 0.5808(2) 0.38667(13) 0.46038(11) 0.0421(6) Uani 1 1 d . . . . .
H81A H 0.580435 0.339523 0.459912 0.063 Uiso 1 1 calc R U . . .
H81B H 0.562373 0.415023 0.425317 0.063 Uiso 1 1 calc R U . . .
H81C H 0.515853 0.401802 0.484372 0.063 Uiso 1 1 calc R U . . .
C82 C 0.7312(3) 0.48382(13) 0.48530(11) 0.0473(7) Uani 1 1 d . . . . .
H82A H 0.664170 0.496517 0.509307 0.071 Uiso 1 1 calc R U . . .
H82B H 0.712024 0.512893 0.450530 0.071 Uiso 1 1 calc R U . . .
H82C H 0.812817 0.489302 0.497594 0.071 Uiso 1 1 calc R U . . .
C83 C 0.7682(3) 0.34142(15) 0.54993(9) 0.0503(7) Uani 1 1 d . . . . .
H83A H 0.853617 0.341961 0.561619 0.076 Uiso 1 1 calc R U . . .
H83B H 0.760726 0.294837 0.550536 0.076 Uiso 1 1 calc R U . . .
H83C H 0.705166 0.359969 0.573172 0.076 Uiso 1 1 calc R U . . .
C84 C 0.73026(19) 0.27502(10) 0.28382(7) 0.0192(4) Uani 1 1 d . . . . .
H84 H 0.801447 0.236002 0.296184 0.023 Uiso 1 1 calc R U . . .
Si7 Si 0.74860(6) 0.29779(3) 0.21032(2) 0.02399(13) Uani 1 1 d . . . . .
C85 C 0.7735(2) 0.21783(12) 0.18653(9) 0.0337(5) Uani 1 1 d . . . . .
H85A H 0.791040 0.227680 0.149171 0.051 Uiso 1 1 calc R U . . .
H85B H 0.696987 0.198138 0.192759 0.051 Uiso 1 1 calc R U . . .
H85C H 0.845694 0.185770 0.205205 0.051 Uiso 1 1 calc R U . . .
C86 C 0.6094(2) 0.35630(13) 0.17251(9) 0.0394(6) Uani 1 1 d . . . . .
H86A H 0.564396 0.386090 0.193994 0.059 Uiso 1 1 calc R U . . .
H86B H 0.551629 0.329684 0.162915 0.059 Uiso 1 1 calc R U . . .
H86C H 0.639819 0.383600 0.140926 0.059 Uiso 1 1 calc R U . . .
C87 C 0.8857(2) 0.34175(12) 0.19242(9) 0.0332(5) Uani 1 1 d . . . . .
H87A H 0.961660 0.314648 0.211730 0.050 Uiso 1 1 calc R U . . .
H87B H 0.866221 0.386147 0.201160 0.050 Uiso 1 1 calc R U . . .
H87C H 0.900891 0.347499 0.154983 0.050 Uiso 1 1 calc R U . . .
Si8 Si 0.57987(6) 0.24090(3) 0.30668(2) 0.02553(13) Uani 1 1 d . . . . .
C88 C 0.4553(2) 0.25425(15) 0.25564(10) 0.0421(6) Uani 1 1 d . . . . .
H88A H 0.389710 0.228235 0.269389 0.063 Uiso 1 1 calc R U . . .
H88B H 0.493960 0.239154 0.225113 0.063 Uiso 1 1 calc R U . . .
H88C H 0.416949 0.302369 0.245623 0.063 Uiso 1 1 calc R U . . .
C89 C 0.4999(2) 0.28348(13) 0.35755(9) 0.0337(5) Uani 1 1 d . . . . .
H89A H 0.427894 0.262517 0.371451 0.051 Uiso 1 1 calc R U . . .
H89B H 0.469396 0.331515 0.342159 0.051 Uiso 1 1 calc R U . . .
H89C H 0.560437 0.278754 0.385748 0.051 Uiso 1 1 calc R U . . .
C90 C 0.6309(3) 0.14785(12) 0.33043(10) 0.0416(6) Uani 1 1 d . . . . .
H90A H 0.690924 0.138527 0.359559 0.062 Uiso 1 1 calc R U . . .
H90B H 0.672126 0.128353 0.302169 0.062 Uiso 1 1 calc R U . . .
H90C H 0.556596 0.127715 0.342069 0.062 Uiso 1 1 calc R U . . .
C91 C 0.6310(2) 0.52136(11) 0.28858(10) 0.0346(6) Uani 1 1 d . . . . .
C92 C 0.5877(4) 0.53111(14) 0.23364(12) 0.0670(10) Uani 1 1 d . . . . .
H92A H 0.661667 0.522952 0.211543 0.101 Uiso 1 1 calc R U . . .
H92B H 0.541032 0.577469 0.221368 0.101 Uiso 1 1 calc R U . . .
H92C H 0.532148 0.499289 0.231993 0.101 Uiso 1 1 calc R U . . .
C93 C 0.7104(3) 0.57385(13) 0.29139(14) 0.0609(9) Uani 1 1 d . . . . .
H93A H 0.782818 0.569415 0.268002 0.091 Uiso 1 1 calc R U . . .
H93B H 0.741299 0.566746 0.327132 0.091 Uiso 1 1 calc R U . . .
H93C H 0.658141 0.619187 0.280853 0.091 Uiso 1 1 calc R U . . .
C94 C 0.5154(3) 0.53518(16) 0.32374(13) 0.0634(9) Uani 1 1 d . . . . .
H94A H 0.467418 0.581054 0.310501 0.095 Uiso 1 1 calc R U . . .
H94B H 0.544815 0.530759 0.359333 0.095 Uiso 1 1 calc R U . . .
H94C H 0.460573 0.502492 0.323653 0.095 Uiso 1 1 calc R U . . .
C95 C 0.9022(13) -0.0007(7) 0.7904(3) 0.058(3) Uani 0.5 1 d D . P D 1
H95 H 0.839598 -0.000749 0.816743 0.070 Uiso 0.5 1 calc R U P D 1
C96 C 1.0307(15) -0.0159(10) 0.8029(6) 0.074(7) Uani 0.5 1 d D . P D 1
H96 H 1.058043 -0.022172 0.837799 0.089 Uiso 0.5 1 calc R U P D 1
C97 C 1.1191(12) -0.0220(7) 0.7637(10) 0.091(8) Uani 0.5 1 d D . P D 1
H97 H 1.206961 -0.030262 0.772196 0.110 Uiso 0.5 1 calc R U P D 1
C98 C 1.0829(16) -0.0162(12) 0.7127(9) 0.085(9) Uani 0.5 1 d D . P D 1
H98 H 1.144554 -0.025544 0.687357 0.102 Uiso 0.5 1 calc R U P D 1
C99 C 0.8684(14) 0.0145(5) 0.7382(4) 0.054(3) Uani 0.5 1 d D . P D 1
H99 H 0.782229 0.033315 0.728599 0.065 Uiso 0.5 1 calc R U P D 1
C100 C 0.9547(18) 0.0034(8) 0.6993(5) 0.052(4) Uani 0.5 1 d D . P D 1
H100 H 0.927042 0.009125 0.664424 0.063 Uiso 0.5 1 calc R U P D 1
C101 C 1.103(2) -0.0144(8) 0.7877(5) 0.071(5) Uani 0.5 1 d . . P E 2
H101 H 1.161550 -0.017729 0.814756 0.085 Uiso 0.5 1 calc R U P E 2
C102 C 0.984(3) -0.0018(11) 0.7975(8) 0.106(8) Uani 0.5 1 d . . P E 2
H102 H 0.957205 0.004669 0.830899 0.127 Uiso 0.5 1 calc R U P E 2
C103 C 1.1505(12) -0.0235(6) 0.7401(5) 0.054(3) Uani 0.5 1 d . . P E 2
H103 H 1.238692 -0.034093 0.733436 0.064 Uiso 0.5 1 calc R U P E 2
C104 C 1.057(3) -0.0158(13) 0.7030(6) 0.071(6) Uani 0.5 1 d . . P E 2
H104 H 1.081527 -0.019948 0.668811 0.085 Uiso 0.5 1 calc R U P E 2
C105 C 0.897(2) 0.0023(8) 0.7607(12) 0.124(8) Uani 0.5 1 d . . P E 2
H105 H 0.809470 0.008730 0.768969 0.148 Uiso 0.5 1 calc R U P E 2
C106 C 0.932(2) -0.0024(10) 0.7141(9) 0.091(8) Uani 0.5 1 d . . P E 2
H106 H 0.870316 0.003478 0.687755 0.109 Uiso 0.5 1 calc R U P E 2
C45A C 0.1229(19) 0.4845(10) 0.2767(6) 0.048(5) Uiso 0.153(4) 1 d D . P B 2
H45D H 0.040484 0.513022 0.280545 0.072 Uiso 0.153(4) 1 calc R U P B 2
H45E H 0.189433 0.499745 0.292778 0.072 Uiso 0.153(4) 1 calc R U P B 2
H45F H 0.120827 0.437460 0.293738 0.072 Uiso 0.153(4) 1 calc R U P B 2
C46A C 0.050(2) 0.4718(13) 0.1907(9) 0.079(8) Uiso 0.153(4) 1 d D . P B 2
H46D H 0.038335 0.425493 0.205065 0.118 Uiso 0.153(4) 1 calc R U P B 2
H46E H 0.081110 0.475711 0.154975 0.118 Uiso 0.153(4) 1 calc R U P B 2
H46F H -0.030630 0.503234 0.190794 0.118 Uiso 0.153(4) 1 calc R U P B 2
C47A C 0.2784(18) 0.4435(11) 0.2147(9) 0.065(6) Uiso 0.153(4) 1 d D . P B 2
H47D H 0.277327 0.396282 0.231373 0.098 Uiso 0.153(4) 1 calc R U P B 2
H47E H 0.347770 0.458130 0.229492 0.098 Uiso 0.153(4) 1 calc R U P B 2
H47F H 0.291095 0.447854 0.177188 0.098 Uiso 0.153(4) 1 calc R U P B 2
O9 O 0.351(4) 0.8122(19) 0.2339(16) 0.03597(8) Uani 0.06 1 d . . P A 2
H107 H 0.355222 0.852720 0.221147 0.054 Uiso 0.06 1 calc R U P A 2
O10 O 1.100(4) 0.2014(19) 0.2589(16) 0.03159(8) Uani 0.06 1 d . . P C 2
H108 H 1.028827 0.196808 0.249484 0.047 Uiso 0.06 1 calc R U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 C1 2.005(2) . ?
Ge1 O9 2.10(4) . ?
Ge1 O3 2.2281(16) . ?
Ge1 Br1 2.4331(4) . ?
C1 C2 1.333(3) . ?
C1 C9 1.517(3) . ?
C2 C24 1.514(3) . ?
C2 C3 1.529(3) . ?
C3 N1 1.489(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N1 C4 1.489(3) . ?
N1 S1 1.6528(17) . ?
C4 C5 1.545(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C8 1.523(3) . ?
C5 C6 1.531(3) . ?
C5 C7 1.537(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N2 1.477(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N2 C9 1.482(3) . ?
N2 S2 1.6022(18) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
S1 O2 1.4246(16) . ?
S1 O1 1.4264(16) . ?
S1 C10 1.759(2) . ?
C10 C15 1.388(3) . ?
C10 C11 1.390(3) . ?
C11 C12 1.381(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(3) . ?
C13 C16 1.510(3) . ?
C14 C15 1.380(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
S2 O4 1.4243(17) . ?
S2 O3 1.4601(16) . ?
S2 C17 1.763(2) . ?
C17 C18 1.381(3) . ?
C17 C22 1.384(3) . ?
C18 C19 1.380(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(3) . ?
C20 C23 1.495(3) . ?
C21 C22 1.372(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.412(3) . ?
C24 C29 1.425(3) . ?
C25 C26 1.393(3) . ?
C25 C30 1.517(3) . ?
C26 C27 1.377(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(3) . ?
C27 C44 1.532(3) . ?
C28 C29 1.394(3) . ?
C28 H28 0.9500 . ?
C29 C37 1.519(3) . ?
C30 Si2 1.893(2) . ?
C30 Si1 1.908(2) . ?
C30 H30 1.0000 . ?
Si1 C33 1.862(3) . ?
Si1 C31 1.866(3) . ?
Si1 C32 1.873(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
Si2 C36 1.852(3) . ?
Si2 C35 1.862(2) . ?
Si2 C34 1.867(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 Si3 1.898(2) . ?
C37 Si4 1.913(2) . ?
C37 H37 1.0000 . ?
Si3 C40 1.866(2) . ?
Si3 C38 1.866(2) . ?
Si3 C39 1.876(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
Si4 C43 1.865(3) . ?
Si4 C42 1.866(2) . ?
Si4 C41 1.872(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45A 1.388(15) . ?
C44 C46 1.518(4) . ?
C44 C45 1.528(4) . ?
C44 C46A 1.538(19) . ?
C44 C47 1.539(4) . ?
C44 C47A 1.574(18) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
Ge2 C48 1.9998(19) . ?
Ge2 O10 2.09(4) . ?
Ge2 O5 2.2123(14) . ?
Ge2 Br2 2.4307(3) . ?
C48 C56 1.335(3) . ?
C48 C49 1.516(3) . ?
C49 N3 1.488(2) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
N3 C50 1.476(2) . ?
N3 S3 1.6069(17) . ?
C50 C51 1.529(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C53 1.531(3) . ?
C51 C52 1.535(3) . ?
C51 C54 1.546(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 N4 1.488(3) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
N4 C55 1.491(2) . ?
N4 S4 1.6568(17) . ?
C55 C56 1.531(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C71 1.518(3) . ?
S3 O6 1.4264(15) . ?
S3 O5 1.4603(15) . ?
S3 C57 1.760(2) . ?
C57 C58 1.381(3) . ?
C57 C62 1.382(3) . ?
C58 C59 1.377(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.385(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.383(3) . ?
C60 C63 1.501(3) . ?
C61 C62 1.378(3) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
S4 O8 1.4263(16) . ?
S4 O7 1.4277(16) . ?
S4 C64 1.757(2) . ?
C64 C65 1.382(3) . ?
C64 C69 1.389(3) . ?
C65 C66 1.381(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.383(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.383(4) . ?
C67 C70 1.502(4) . ?
C68 C69 1.379(3) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.415(3) . ?
C71 C76 1.424(3) . ?
C72 C73 1.395(3) . ?
C72 C77 1.517(3) . ?
C73 C74 1.380(3) . ?
C73 H73 0.9500 . ?
C74 C75 1.384(3) . ?
C74 C91 1.533(3) . ?
C75 C76 1.399(3) . ?
C75 H75 0.9500 . ?
C76 C84 1.518(3) . ?
C77 Si5 1.895(2) . ?
C77 Si6 1.901(2) . ?
C77 H77 1.0000 . ?
Si5 C78 1.855(2) . ?
Si5 C79 1.864(2) . ?
Si5 C80 1.868(2) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
Si6 C83 1.863(3) . ?
Si6 C81 1.867(3) . ?
Si6 C82 1.870(2) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 Si7 1.902(2) . ?
C84 Si8 1.912(2) . ?
C84 H84 1.0000 . ?
Si7 C85 1.870(2) . ?
Si7 C87 1.870(2) . ?
Si7 C86 1.882(2) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
Si8 C90 1.863(3) . ?
Si8 C89 1.866(2) . ?
Si8 C88 1.867(2) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C92 1.495(4) . ?
C91 C93 1.521(4) . ?
C91 C94 1.546(4) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C99 1.387(5) . ?
C95 C96 1.388(5) . ?
C95 H95 0.9500 . ?
C96 C97 1.389(5) . ?
C96 H96 0.9500 . ?
C97 C98 1.387(5) . ?
C97 H97 0.9500 . ?
C98 C100 1.391(5) . ?
C98 H98 0.9500 . ?
C99 C100 1.389(5) . ?
C99 H99 0.9500 . ?
C100 H100 0.9500 . ?
C101 C102 1.28(3) . ?
C101 C103 1.377(16) . ?
C101 H101 0.9500 . ?
C102 C105 1.35(2) . ?
C102 H102 0.9500 . ?
C103 C104 1.39(2) . ?
C103 H103 0.9500 . ?
C104 C106 1.35(2) . ?
C104 H104 0.9500 . ?
C105 C106 1.29(2) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 0.9800 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C47A H47D 0.9800 . ?
C47A H47E 0.9800 . ?
C47A H47F 0.9800 . ?
O9 H107 0.8400 . ?
O10 H108 0.8400 . ?

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 Ge1 O9 105.0(12) . . ?
C1 Ge1 O3 86.08(7) . . ?
O9 Ge1 O3 95.1(12) . . ?
C1 Ge1 Br1 96.96(6) . . ?
O3 Ge1 Br1 89.91(4) . . ?
C2 C1 C9 124.55(18) . . ?
C2 C1 Ge1 119.08(15) . . ?
C9 C1 Ge1 116.19(14) . . ?
C1 C2 C24 120.65(17) . . ?
C1 C2 C3 125.87(18) . . ?
C24 C2 C3 113.21(17) . . ?
N1 C3 C2 116.66(17) . . ?
N1 C3 H3A 108.1 . . ?
C2 C3 H3A 108.1 . . ?
N1 C3 H3B 108.1 . . ?
C2 C3 H3B 108.1 . . ?
H3A C3 H3B 107.3 . . ?
C4 N1 C3 113.07(15) . . ?
C4 N1 S1 118.09(13) . . ?
C3 N1 S1 112.84(13) . . ?
N1 C4 C5 120.63(17) . . ?
N1 C4 H4A 107.2 . . ?
C5 C4 H4A 107.2 . . ?
N1 C4 H4B 107.2 . . ?
C5 C4 H4B 107.2 . . ?
H4A C4 H4B 106.8 . . ?
C8 C5 C6 106.74(18) . . ?
C8 C5 C7 111.11(19) . . ?
C6 C5 C7 107.15(18) . . ?
C8 C5 C4 112.96(17) . . ?
C6 C5 C4 114.38(19) . . ?
C7 C5 C4 104.41(18) . . ?
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 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C5 114.60(17) . . ?
N2 C8 H8A 108.6 . . ?
C5 C8 H8A 108.6 . . ?
N2 C8 H8B 108.6 . . ?
C5 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C8 N2 C9 119.71(17) . . ?
C8 N2 S2 121.61(14) . . ?
C9 N2 S2 115.00(13) . . ?
N2 C9 C1 111.40(16) . . ?
N2 C9 H9A 109.3 . . ?
C1 C9 H9A 109.3 . . ?
N2 C9 H9B 109.3 . . ?
C1 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
O2 S1 O1 119.70(10) . . ?
O2 S1 N1 107.40(9) . . ?
O1 S1 N1 106.70(9) . . ?
O2 S1 C10 107.89(10) . . ?
O1 S1 C10 107.96(10) . . ?
N1 S1 C10 106.51(9) . . ?
C15 C10 C11 120.1(2) . . ?
C15 C10 S1 119.90(16) . . ?
C11 C10 S1 119.96(18) . . ?
C12 C11 C10 119.4(2) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C13 C12 C11 121.4(2) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 118.4(2) . . ?
C12 C13 C16 120.6(2) . . ?
C14 C13 C16 121.0(2) . . ?
C15 C14 C13 121.5(2) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C10 119.2(2) . . ?
C14 C15 H15 120.4 . . ?
C10 C15 H15 120.4 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 S2 O3 116.70(10) . . ?
O4 S2 N2 109.60(10) . . ?
O3 S2 N2 106.87(9) . . ?
O4 S2 C17 109.68(10) . . ?
O3 S2 C17 105.63(10) . . ?
N2 S2 C17 108.00(10) . . ?
S2 O3 Ge1 134.63(9) . . ?
C18 C17 C22 120.7(2) . . ?
C18 C17 S2 119.75(17) . . ?
C22 C17 S2 119.49(17) . . ?
C19 C18 C17 119.1(2) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 121.5(2) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C19 C20 C21 117.9(2) . . ?
C19 C20 C23 121.5(2) . . ?
C21 C20 C23 120.6(2) . . ?
C22 C21 C20 121.7(2) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C17 119.1(2) . . ?
C21 C22 H22 120.5 . . ?
C17 C22 H22 120.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C29 118.63(18) . . ?
C25 C24 C2 121.36(17) . . ?
C29 C24 C2 119.94(17) . . ?
C26 C25 C24 119.46(18) . . ?
C26 C25 C30 115.96(17) . . ?
C24 C25 C30 124.42(18) . . ?
C27 C26 C25 123.33(19) . . ?
C27 C26 H26 118.3 . . ?
C25 C26 H26 118.3 . . ?
C26 C27 C28 116.35(19) . . ?
C26 C27 C44 122.46(19) . . ?
C28 C27 C44 121.19(18) . . ?
C27 C28 C29 123.89(19) . . ?
C27 C28 H28 118.1 . . ?
C29 C28 H28 118.1 . . ?
C28 C29 C24 118.25(18) . . ?
C28 C29 C37 117.62(17) . . ?
C24 C29 C37 124.08(18) . . ?
C25 C30 Si2 115.04(15) . . ?
C25 C30 Si1 110.17(15) . . ?
Si2 C30 Si1 115.40(10) . . ?
C25 C30 H30 105.0 . . ?
Si2 C30 H30 105.0 . . ?
Si1 C30 H30 105.0 . . ?
C33 Si1 C31 107.68(14) . . ?
C33 Si1 C32 107.73(13) . . ?
C31 Si1 C32 107.03(14) . . ?
C33 Si1 C30 108.91(13) . . ?
C31 Si1 C30 111.21(11) . . ?
C32 Si1 C30 114.04(12) . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 Si2 C35 106.15(13) . . ?
C36 Si2 C34 107.66(13) . . ?
C35 Si2 C34 109.50(12) . . ?
C36 Si2 C30 110.79(11) . . ?
C35 Si2 C30 113.87(11) . . ?
C34 Si2 C30 108.69(11) . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C29 C37 Si3 115.15(14) . . ?
C29 C37 Si4 112.68(14) . . ?
Si3 C37 Si4 115.42(10) . . ?
C29 C37 H37 103.9 . . ?
Si3 C37 H37 103.9 . . ?
Si4 C37 H37 103.9 . . ?
C40 Si3 C38 110.24(12) . . ?
C40 Si3 C39 106.49(11) . . ?
C38 Si3 C39 105.75(11) . . ?
C40 Si3 C37 108.42(11) . . ?
C38 Si3 C37 109.52(10) . . ?
C39 Si3 C37 116.31(10) . . ?
Si3 C38 H38A 109.5 . . ?
Si3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si3 C39 H39A 109.5 . . ?
Si3 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si3 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si3 C40 H40A 109.5 . . ?
Si3 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si3 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C43 Si4 C42 113.00(13) . . ?
C43 Si4 C41 104.98(13) . . ?
C42 Si4 C41 106.54(12) . . ?
C43 Si4 C37 110.61(10) . . ?
C42 Si4 C37 106.72(11) . . ?
C41 Si4 C37 115.08(11) . . ?
Si4 C41 H41A 109.5 . . ?
Si4 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si4 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si4 C42 H42A 109.5 . . ?
Si4 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si4 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si4 C43 H43A 109.5 . . ?
Si4 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si4 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C46 C44 C45 108.1(2) . . ?
C45A C44 C27 113.4(8) . . ?
C46 C44 C27 113.5(2) . . ?
C45 C44 C27 111.1(2) . . ?
C45A C44 C46A 117.9(12) . . ?
C27 C44 C46A 99.9(10) . . ?
C46 C44 C47 108.2(3) . . ?
C45 C44 C47 106.6(2) . . ?
C27 C44 C47 109.2(2) . . ?
C45A C44 C47A 112.6(11) . . ?
C27 C44 C47A 106.5(9) . . ?
C46A C44 C47A 105.2(12) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C48 Ge2 O10 103.9(11) . . ?
C48 Ge2 O5 85.15(7) . . ?
O10 Ge2 O5 89.4(12) . . ?
C48 Ge2 Br2 95.43(5) . . ?
O5 Ge2 Br2 88.15(4) . . ?
C56 C48 C49 124.82(18) . . ?
C56 C48 Ge2 119.31(14) . . ?
C49 C48 Ge2 115.64(14) . . ?
N3 C49 C48 109.67(15) . . ?
N3 C49 H49A 109.7 . . ?
C48 C49 H49A 109.7 . . ?
N3 C49 H49B 109.7 . . ?
C48 C49 H49B 109.7 . . ?
H49A C49 H49B 108.2 . . ?
C50 N3 C49 118.65(16) . . ?
C50 N3 S3 119.27(13) . . ?
C49 N3 S3 116.73(13) . . ?
N3 C50 C51 114.90(16) . . ?
N3 C50 H50A 108.5 . . ?
C51 C50 H50A 108.5 . . ?
N3 C50 H50B 108.5 . . ?
C51 C50 H50B 108.5 . . ?
H50A C50 H50B 107.5 . . ?
C50 C51 C53 106.56(17) . . ?
C50 C51 C52 111.80(18) . . ?
C53 C51 C52 106.86(17) . . ?
C50 C51 C54 112.44(16) . . ?
C53 C51 C54 115.04(18) . . ?
C52 C51 C54 104.10(17) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N4 C54 C51 121.25(16) . . ?
N4 C54 H54A 107.0 . . ?
C51 C54 H54A 107.0 . . ?
N4 C54 H54B 107.0 . . ?
C51 C54 H54B 107.0 . . ?
H54A C54 H54B 106.8 . . ?
C54 N4 C55 113.18(15) . . ?
C54 N4 S4 117.03(13) . . ?
C55 N4 S4 112.79(13) . . ?
N4 C55 C56 117.23(16) . . ?
N4 C55 H55A 108.0 . . ?
C56 C55 H55A 108.0 . . ?
N4 C55 H55B 108.0 . . ?
C56 C55 H55B 108.0 . . ?
H55A C55 H55B 107.2 . . ?
C48 C56 C71 120.37(17) . . ?
C48 C56 C55 125.80(18) . . ?
C71 C56 C55 113.62(16) . . ?
O6 S3 O5 118.30(9) . . ?
O6 S3 N3 108.59(9) . . ?
O5 S3 N3 105.19(9) . . ?
O6 S3 C57 107.27(10) . . ?
O5 S3 C57 105.50(9) . . ?
N3 S3 C57 112.06(10) . . ?
S3 O5 Ge2 138.08(9) . . ?
C58 C57 C62 120.8(2) . . ?
C58 C57 S3 118.69(17) . . ?
C62 C57 S3 120.33(17) . . ?
C59 C58 C57 118.9(2) . . ?
C59 C58 H58 120.5 . . ?
C57 C58 H58 120.5 . . ?
C58 C59 C60 121.8(2) . . ?
C58 C59 H59 119.1 . . ?
C60 C59 H59 119.1 . . ?
C61 C60 C59 117.7(2) . . ?
C61 C60 C63 120.5(2) . . ?
C59 C60 C63 121.7(2) . . ?
C62 C61 C60 121.9(2) . . ?
C62 C61 H61 119.1 . . ?
C60 C61 H61 119.1 . . ?
C61 C62 C57 118.8(2) . . ?
C61 C62 H62 120.6 . . ?
C57 C62 H62 120.6 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O8 S4 O7 119.70(10) . . ?
O8 S4 N4 106.75(9) . . ?
O7 S4 N4 106.51(9) . . ?
O8 S4 C64 107.85(10) . . ?
O7 S4 C64 108.90(10) . . ?
N4 S4 C64 106.38(9) . . ?
C65 C64 C69 120.5(2) . . ?
C65 C64 S4 119.87(17) . . ?
C69 C64 S4 119.64(18) . . ?
C66 C65 C64 118.9(2) . . ?
C66 C65 H65 120.6 . . ?
C64 C65 H65 120.6 . . ?
C65 C66 C67 121.9(2) . . ?
C65 C66 H66 119.1 . . ?
C67 C66 H66 119.1 . . ?
C66 C67 C68 118.1(2) . . ?
C66 C67 C70 121.6(3) . . ?
C68 C67 C70 120.3(3) . . ?
C69 C68 C67 121.4(2) . . ?
C69 C68 H68 119.3 . . ?
C67 C68 H68 119.3 . . ?
C68 C69 C64 119.2(2) . . ?
C68 C69 H69 120.4 . . ?
C64 C69 H69 120.4 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 C76 118.22(17) . . ?
C72 C71 C56 120.93(17) . . ?
C76 C71 C56 120.81(16) . . ?
C73 C72 C71 119.72(18) . . ?
C73 C72 C77 115.69(17) . . ?
C71 C72 C77 124.43(18) . . ?
C74 C73 C72 123.04(19) . . ?
C74 C73 H73 118.5 . . ?
C72 C73 H73 118.5 . . ?
C73 C74 C75 116.62(19) . . ?
C73 C74 C91 120.33(19) . . ?
C75 C74 C91 122.77(19) . . ?
C74 C75 C76 123.76(19) . . ?
C74 C75 H75 118.1 . . ?
C76 C75 H75 118.1 . . ?
C75 C76 C71 118.57(18) . . ?
C75 C76 C84 116.85(17) . . ?
C71 C76 C84 124.43(17) . . ?
C72 C77 Si5 114.33(14) . . ?
C72 C77 Si6 110.71(14) . . ?
Si5 C77 Si6 115.85(10) . . ?
C72 C77 H77 104.9 . . ?
Si5 C77 H77 104.9 . . ?
Si6 C77 H77 104.9 . . ?
C78 Si5 C79 106.55(12) . . ?
C78 Si5 C80 107.61(12) . . ?
C79 Si5 C80 109.97(11) . . ?
C78 Si5 C77 110.31(10) . . ?
C79 Si5 C77 113.39(11) . . ?
C80 Si5 C77 108.84(11) . . ?
Si5 C78 H78A 109.5 . . ?
Si5 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
Si5 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
Si5 C79 H79A 109.5 . . ?
Si5 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
Si5 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
Si5 C80 H80A 109.5 . . ?
Si5 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
Si5 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C83 Si6 C81 107.87(13) . . ?
C83 Si6 C82 107.53(13) . . ?
C81 Si6 C82 107.04(13) . . ?
C83 Si6 C77 109.00(12) . . ?
C81 Si6 C77 111.02(10) . . ?
C82 Si6 C77 114.15(11) . . ?
Si6 C81 H81A 109.5 . . ?
Si6 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
Si6 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
Si6 C82 H82A 109.5 . . ?
Si6 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
Si6 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
Si6 C83 H83A 109.5 . . ?
Si6 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
Si6 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C76 C84 Si7 115.25(14) . . ?
C76 C84 Si8 111.70(13) . . ?
Si7 C84 Si8 114.57(10) . . ?
C76 C84 H84 104.6 . . ?
Si7 C84 H84 104.6 . . ?
Si8 C84 H84 104.6 . . ?
C85 Si7 C87 110.61(11) . . ?
C85 Si7 C86 106.68(11) . . ?
C87 Si7 C86 104.88(11) . . ?
C85 Si7 C84 107.87(10) . . ?
C87 Si7 C84 110.67(10) . . ?
C86 Si7 C84 116.03(10) . . ?
Si7 C85 H85A 109.5 . . ?
Si7 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
Si7 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
Si7 C86 H86A 109.5 . . ?
Si7 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
Si7 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
Si7 C87 H87A 109.5 . . ?
Si7 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
Si7 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C90 Si8 C89 113.16(12) . . ?
C90 Si8 C88 106.76(13) . . ?
C89 Si8 C88 104.94(12) . . ?
C90 Si8 C84 106.26(11) . . ?
C89 Si8 C84 110.16(10) . . ?
C88 Si8 C84 115.70(11) . . ?
Si8 C88 H88A 109.5 . . ?
Si8 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
Si8 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
Si8 C89 H89A 109.5 . . ?
Si8 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
Si8 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
Si8 C90 H90A 109.5 . . ?
Si8 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
Si8 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C92 C91 C93 109.2(2) . . ?
C92 C91 C74 113.0(2) . . ?
C93 C91 C74 111.9(2) . . ?
C92 C91 C94 110.0(3) . . ?
C93 C91 C94 105.7(2) . . ?
C74 C91 C94 106.9(2) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C99 C95 C96 117.6(11) . . ?
C99 C95 H95 121.2 . . ?
C96 C95 H95 121.2 . . ?
C95 C96 C97 119.4(11) . . ?
C95 C96 H96 120.3 . . ?
C97 C96 H96 120.3 . . ?
C98 C97 C96 121.9(12) . . ?
C98 C97 H97 119.0 . . ?
C96 C97 H97 119.0 . . ?
C97 C98 C100 118.9(13) . . ?
C97 C98 H98 120.6 . . ?
C100 C98 H98 120.6 . . ?
C95 C99 C100 123.0(13) . . ?
C95 C99 H99 118.5 . . ?
C100 C99 H99 118.5 . . ?
C99 C100 C98 118.1(14) . . ?
C99 C100 H100 120.9 . . ?
C98 C100 H100 120.9 . . ?
C102 C101 C103 123.7(17) . . ?
C102 C101 H101 118.2 . . ?
C103 C101 H101 118.2 . . ?
C101 C102 C105 120.5(15) . . ?
C101 C102 H102 119.8 . . ?
C105 C102 H102 119.8 . . ?
C101 C103 C104 113.5(16) . . ?
C101 C103 H103 123.3 . . ?
C104 C103 H103 123.3 . . ?
C106 C104 C103 121.9(16) . . ?
C106 C104 H104 119.1 . . ?
C103 C104 H104 119.1 . . ?
C106 C105 C102 120.4(15) . . ?
C106 C105 H105 119.8 . . ?
C102 C105 H105 119.8 . . ?
C105 C106 C104 120.0(14) . . ?
C105 C106 H106 120.0 . . ?
C104 C106 H106 120.0 . . ?
C44 C45A H45D 109.5 . . ?
C44 C45A H45E 109.5 . . ?
H45D C45A H45E 109.5 . . ?
C44 C45A H45F 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C44 C46A H46D 109.5 . . ?
C44 C46A H46E 109.5 . . ?
H46D C46A H46E 109.5 . . ?
C44 C46A H46F 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C44 C47A H47D 109.5 . . ?
C44 C47A H47E 109.5 . . ?
H47D C47A H47E 109.5 . . ?
C44 C47A H47F 109.5 . . ?
H47D C47A H47F 109.5 . . ?
H47E C47A H47F 109.5 . . ?
Ge1 O9 H107 109.5 . . ?
Ge2 O10 H108 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
C9 C1 C2 C24 -171.44(17) . . . . ?
Ge1 C1 C2 C24 13.7(2) . . . . ?
C9 C1 C2 C3 2.2(3) . . . . ?
Ge1 C1 C2 C3 -172.67(14) . . . . ?
C1 C2 C3 N1 28.2(3) . . . . ?
C24 C2 C3 N1 -157.76(16) . . . . ?
C2 C3 N1 C4 66.5(2) . . . . ?
C2 C3 N1 S1 -156.25(14) . . . . ?
C3 N1 C4 C5 -140.20(18) . . . . ?
S1 N1 C4 C5 84.9(2) . . . . ?
N1 C4 C5 C8 31.0(3) . . . . ?
N1 C4 C5 C6 -91.3(2) . . . . ?
N1 C4 C5 C7 151.86(18) . . . . ?
C6 C5 C8 N2 -178.86(18) . . . . ?
C7 C5 C8 N2 -62.4(2) . . . . ?
C4 C5 C8 N2 54.6(2) . . . . ?
C5 C8 N2 C9 -94.8(2) . . . . ?
C5 C8 N2 S2 107.86(19) . . . . ?
C8 N2 C9 C1 120.19(19) . . . . ?
S2 N2 C9 C1 -81.05(19) . . . . ?
C2 C1 C9 N2 -99.5(2) . . . . ?
Ge1 C1 C9 N2 75.51(18) . . . . ?
C4 N1 S1 O2 -46.84(17) . . . . ?
C3 N1 S1 O2 178.19(13) . . . . ?
C4 N1 S1 O1 -176.33(15) . . . . ?
C3 N1 S1 O1 48.70(16) . . . . ?
C4 N1 S1 C10 68.54(17) . . . . ?
C3 N1 S1 C10 -66.43(15) . . . . ?
O2 S1 C10 C15 -152.76(17) . . . . ?
O1 S1 C10 C15 -22.1(2) . . . . ?
N1 S1 C10 C15 92.20(18) . . . . ?
O2 S1 C10 C11 27.8(2) . . . . ?
O1 S1 C10 C11 158.45(17) . . . . ?
N1 S1 C10 C11 -87.28(19) . . . . ?
C15 C10 C11 C12 -1.7(3) . . . . ?
S1 C10 C11 C12 177.83(18) . . . . ?
C10 C11 C12 C13 0.4(4) . . . . ?
C11 C12 C13 C14 1.0(4) . . . . ?
C11 C12 C13 C16 -179.6(2) . . . . ?
C12 C13 C14 C15 -1.1(4) . . . . ?
C16 C13 C14 C15 179.4(2) . . . . ?
C13 C14 C15 C10 -0.1(3) . . . . ?
C11 C10 C15 C14 1.5(3) . . . . ?
S1 C10 C15 C14 -177.97(17) . . . . ?
C8 N2 S2 O4 -25.50(19) . . . . ?
C9 N2 S2 O4 176.18(14) . . . . ?
C8 N2 S2 O3 -152.83(16) . . . . ?
C9 N2 S2 O3 48.85(16) . . . . ?
C8 N2 S2 C17 93.94(17) . . . . ?
C9 N2 S2 C17 -64.38(16) . . . . ?
O4 S2 O3 Ge1 -145.54(12) . . . . ?
N2 S2 O3 Ge1 -22.53(16) . . . . ?
C17 S2 O3 Ge1 92.32(14) . . . . ?
O4 S2 C17 C18 -99.4(2) . . . . ?
O3 S2 C17 C18 27.1(2) . . . . ?
N2 S2 C17 C18 141.18(18) . . . . ?
O4 S2 C17 C22 78.4(2) . . . . ?
O3 S2 C17 C22 -155.06(18) . . . . ?
N2 S2 C17 C22 -41.0(2) . . . . ?
C22 C17 C18 C19 -0.5(3) . . . . ?
S2 C17 C18 C19 177.31(18) . . . . ?
C17 C18 C19 C20 1.4(4) . . . . ?
C18 C19 C20 C21 -0.9(4) . . . . ?
C18 C19 C20 C23 -179.8(2) . . . . ?
C19 C20 C21 C22 -0.4(4) . . . . ?
C23 C20 C21 C22 178.5(2) . . . . ?
C20 C21 C22 C17 1.3(4) . . . . ?
C18 C17 C22 C21 -0.8(4) . . . . ?
S2 C17 C22 C21 -178.61(18) . . . . ?
C1 C2 C24 C25 -110.3(2) . . . . ?
C3 C2 C24 C25 75.3(2) . . . . ?
C1 C2 C24 C29 72.8(3) . . . . ?
C3 C2 C24 C29 -101.6(2) . . . . ?
C29 C24 C25 C26 -2.7(3) . . . . ?
C2 C24 C25 C26 -179.67(19) . . . . ?
C29 C24 C25 C30 172.67(19) . . . . ?
C2 C24 C25 C30 -4.3(3) . . . . ?
C24 C25 C26 C27 3.4(3) . . . . ?
C30 C25 C26 C27 -172.4(2) . . . . ?
C25 C26 C27 C28 -1.5(3) . . . . ?
C25 C26 C27 C44 178.0(2) . . . . ?
C26 C27 C28 C29 -1.0(3) . . . . ?
C44 C27 C28 C29 179.5(2) . . . . ?
C27 C28 C29 C24 1.6(3) . . . . ?
C27 C28 C29 C37 179.2(2) . . . . ?
C25 C24 C29 C28 0.4(3) . . . . ?
C2 C24 C29 C28 177.37(18) . . . . ?
C25 C24 C29 C37 -177.07(19) . . . . ?
C2 C24 C29 C37 -0.1(3) . . . . ?
C26 C25 C30 Si2 -72.4(2) . . . . ?
C24 C25 C30 Si2 112.1(2) . . . . ?
C26 C25 C30 Si1 60.1(2) . . . . ?
C24 C25 C30 Si1 -115.4(2) . . . . ?
C25 C30 Si2 C36 -61.23(19) . . . . ?
Si1 C30 Si2 C36 168.75(12) . . . . ?
C25 C30 Si2 C35 58.33(19) . . . . ?
Si1 C30 Si2 C35 -71.69(15) . . . . ?
C25 C30 Si2 C34 -179.33(16) . . . . ?
Si1 C30 Si2 C34 50.66(15) . . . . ?
C28 C29 C37 Si3 41.6(2) . . . . ?
C24 C29 C37 Si3 -140.97(17) . . . . ?
C28 C29 C37 Si4 -93.7(2) . . . . ?
C24 C29 C37 Si4 83.8(2) . . . . ?
C29 C37 Si3 C40 159.88(16) . . . . ?
Si4 C37 Si3 C40 -66.10(14) . . . . ?
C29 C37 Si3 C38 39.55(19) . . . . ?
Si4 C37 Si3 C38 173.56(12) . . . . ?
C29 C37 Si3 C39 -80.23(18) . . . . ?
Si4 C37 Si3 C39 53.78(15) . . . . ?
C26 C27 C44 C45A 162.8(9) . . . . ?
C28 C27 C44 C45A -17.8(9) . . . . ?
C26 C27 C44 C46 -9.4(3) . . . . ?
C28 C27 C44 C46 170.1(3) . . . . ?
C26 C27 C44 C45 -131.4(2) . . . . ?
C28 C27 C44 C45 48.0(3) . . . . ?
C26 C27 C44 C46A -70.9(10) . . . . ?
C28 C27 C44 C46A 108.6(9) . . . . ?
C26 C27 C44 C47 111.3(3) . . . . ?
C28 C27 C44 C47 -69.2(3) . . . . ?
C26 C27 C44 C47A 38.4(9) . . . . ?
C28 C27 C44 C47A -142.2(9) . . . . ?
C56 C48 C49 N3 -96.2(2) . . . . ?
Ge2 C48 C49 N3 78.30(17) . . . . ?
C48 C49 N3 C50 124.82(18) . . . . ?
C48 C49 N3 S3 -81.16(18) . . . . ?
C49 N3 C50 C51 -97.3(2) . . . . ?
S3 N3 C50 C51 109.32(18) . . . . ?
N3 C50 C51 C53 177.99(17) . . . . ?
N3 C50 C51 C52 -65.6(2) . . . . ?
N3 C50 C51 C54 51.1(2) . . . . ?
C50 C51 C54 N4 34.5(3) . . . . ?
C53 C51 C54 N4 -87.7(2) . . . . ?
C52 C51 C54 N4 155.68(17) . . . . ?
C51 C54 N4 C55 -140.39(18) . . . . ?
C51 C54 N4 S4 85.9(2) . . . . ?
C54 N4 C55 C56 67.5(2) . . . . ?
S4 N4 C55 C56 -156.77(14) . . . . ?
C49 C48 C56 C71 -175.72(17) . . . . ?
Ge2 C48 C56 C71 10.0(2) . . . . ?
C49 C48 C56 C55 -1.2(3) . . . . ?
Ge2 C48 C56 C55 -175.47(14) . . . . ?
N4 C55 C56 C48 28.7(3) . . . . ?
N4 C55 C56 C71 -156.50(16) . . . . ?
C50 N3 S3 O6 -44.38(17) . . . . ?
C49 N3 S3 O6 161.77(14) . . . . ?
C50 N3 S3 O5 -171.95(14) . . . . ?
C49 N3 S3 O5 34.20(16) . . . . ?
C50 N3 S3 C57 73.92(17) . . . . ?
C49 N3 S3 C57 -79.93(16) . . . . ?
O6 S3 O5 Ge2 -113.68(14) . . . . ?
N3 S3 O5 Ge2 7.74(16) . . . . ?
C57 S3 O5 Ge2 126.38(14) . . . . ?
O6 S3 C57 C58 19.4(2) . . . . ?
O5 S3 C57 C58 146.32(17) . . . . ?
N3 S3 C57 C58 -99.73(19) . . . . ?
O6 S3 C57 C62 -156.63(18) . . . . ?
O5 S3 C57 C62 -29.7(2) . . . . ?
N3 S3 C57 C62 84.3(2) . . . . ?
C62 C57 C58 C59 0.9(3) . . . . ?
S3 C57 C58 C59 -175.06(18) . . . . ?
C57 C58 C59 C60 1.0(4) . . . . ?
C58 C59 C60 C61 -2.4(4) . . . . ?
C58 C59 C60 C63 175.0(2) . . . . ?
C59 C60 C61 C62 2.1(4) . . . . ?
C63 C60 C61 C62 -175.4(2) . . . . ?
C60 C61 C62 C57 -0.3(4) . . . . ?
C58 C57 C62 C61 -1.3(4) . . . . ?
S3 C57 C62 C61 174.64(18) . . . . ?
C54 N4 S4 O8 -47.72(16) . . . . ?
C55 N4 S4 O8 178.35(13) . . . . ?
C54 N4 S4 O7 -176.68(14) . . . . ?
C55 N4 S4 O7 49.39(15) . . . . ?
C54 N4 S4 C64 67.25(16) . . . . ?
C55 N4 S4 C64 -66.67(15) . . . . ?
O8 S4 C64 C65 -157.90(17) . . . . ?
O7 S4 C64 C65 -26.6(2) . . . . ?
N4 S4 C64 C65 87.88(19) . . . . ?
O8 S4 C64 C69 24.3(2) . . . . ?
O7 S4 C64 C69 155.62(17) . . . . ?
N4 S4 C64 C69 -89.93(19) . . . . ?
C69 C64 C65 C66 1.8(3) . . . . ?
S4 C64 C65 C66 -176.01(18) . . . . ?
C64 C65 C66 C67 0.6(4) . . . . ?
C65 C66 C67 C68 -2.3(4) . . . . ?
C65 C66 C67 C70 178.5(3) . . . . ?
C66 C67 C68 C69 1.6(4) . . . . ?
C70 C67 C68 C69 -179.2(3) . . . . ?
C67 C68 C69 C64 0.8(4) . . . . ?
C65 C64 C69 C68 -2.5(3) . . . . ?
S4 C64 C69 C68 175.33(18) . . . . ?
C48 C56 C71 C72 -109.6(2) . . . . ?
C55 C56 C71 C72 75.2(2) . . . . ?
C48 C56 C71 C76 72.8(3) . . . . ?
C55 C56 C71 C76 -102.4(2) . . . . ?
C76 C71 C72 C73 -1.8(3) . . . . ?
C56 C71 C72 C73 -179.46(18) . . . . ?
C76 C71 C72 C77 173.51(18) . . . . ?
C56 C71 C72 C77 -4.2(3) . . . . ?
C71 C72 C73 C74 3.1(3) . . . . ?
C77 C72 C73 C74 -172.6(2) . . . . ?
C72 C73 C74 C75 -2.0(3) . . . . ?
C72 C73 C74 C91 172.0(2) . . . . ?
C73 C74 C75 C76 -0.2(3) . . . . ?
C91 C74 C75 C76 -174.1(2) . . . . ?
C74 C75 C76 C71 1.3(3) . . . . ?
C74 C75 C76 C84 177.06(19) . . . . ?
C72 C71 C76 C75 -0.3(3) . . . . ?
C56 C71 C76 C75 177.39(18) . . . . ?
C72 C71 C76 C84 -175.70(18) . . . . ?
C56 C71 C76 C84 2.0(3) . . . . ?
C73 C72 C77 Si5 -74.1(2) . . . . ?
C71 C72 C77 Si5 110.4(2) . . . . ?
C73 C72 C77 Si6 58.9(2) . . . . ?
C71 C72 C77 Si6 -116.52(19) . . . . ?
C72 C77 Si5 C78 -61.82(17) . . . . ?
Si6 C77 Si5 C78 167.61(12) . . . . ?
C72 C77 Si5 C79 57.60(17) . . . . ?
Si6 C77 Si5 C79 -72.97(14) . . . . ?
C72 C77 Si5 C80 -179.67(15) . . . . ?
Si6 C77 Si5 C80 49.76(15) . . . . ?
C75 C76 C84 Si7 43.1(2) . . . . ?
C71 C76 C84 Si7 -141.41(17) . . . . ?
C75 C76 C84 Si8 -89.94(19) . . . . ?
C71 C76 C84 Si8 85.5(2) . . . . ?
C73 C74 C91 C92 169.8(3) . . . . ?
C75 C74 C91 C92 -16.5(4) . . . . ?
C73 C74 C91 C93 46.1(3) . . . . ?
C75 C74 C91 C93 -140.2(2) . . . . ?
C73 C74 C91 C94 -69.1(3) . . . . ?
C75 C74 C91 C94 104.6(3) . . . . ?
C99 C95 C96 C97 -6(2) . . . . ?
C95 C96 C97 C98 -3(3) . . . . ?
C96 C97 C98 C100 7(3) . . . . ?
C96 C95 C99 C100 12(2) . . . . ?
C95 C99 C100 C98 -8(2) . . . . ?
C97 C98 C100 C99 -2(3) . . . . ?
C103 C101 C102 C105 1(3) . . . . ?
C102 C101 C103 C104 2(3) . . . . ?
C101 C103 C104 C106 -2(3) . . . . ?
C101 C102 C105 C106 -4(3) . . . . ?
C102 C105 C106 C104 4(3) . . . . ?
C103 C104 C106 C105 -1(3) . . . . ?

_refine_diff_density_max         0.445
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_comp7a
_audit_block_doi                 10.5517/ccdc.csd.cc220v65
_database_code_depnum_ccdc_archive 'CCDC 1907436'
loop_
_audit_author_name
_audit_author_address
'Takahiro Sasamori'
;Nagoya City University
Japan
;
_audit_update_record             
;
2020-04-29 deposited with the CCDC.	2020-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H73 Br Ge N2 O4 S2 Si4, C3 H3'
_chemical_formula_sum            'C48 H76 Br Ge N2 O4 S2 Si4'
_chemical_formula_weight         1074.08

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'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Si Si 0.0817 0.0704 '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                   10.5431(2)
_cell_length_b                   20.8098(3)
_cell_length_c                   26.3903(4)
_cell_angle_alpha                76.5800(10)
_cell_angle_beta                 88.8460(10)
_cell_angle_gamma                77.4580(10)
_cell_volume                     5494.74(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    103117
_cell_measurement_theta_min      1.440
_cell_measurement_theta_max      25.999

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_F_000             2260
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.489
_shelx_estimated_absorpt_T_min   0.853
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_process_details   
;
 MULABS - Empirical Correction for Absorption Anisotropy.
 Blessing, R. H., Acta Cryst., A51, 33-38 (1995).
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            110885
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_av_R_equivalents  0.0699
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.440
_diffrn_reflns_theta_max         28.366
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             25416
_reflns_number_gt                17762
_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.
 
 Comments on residual electron dencities
The large positive calculated residual density around Ge1 and Br1 are caused by the high electron densities of veavy elements of Ge and Br. 
This compound is very sensitive towards air and moisture. Because of the difficulty in handling of the single crystal, some part of the simgle crystal would be decayed, which would be a reason for some alerts of the analysis.
;

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_publication_material  
;Yadokari-XG 2011 (Wakita,Nemoto et al., 2011)
;
_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)+(0.0551P)²+8.2226P] 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         25416
_refine_ls_number_parameters     1176
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0558
_refine_ls_wR_factor_ref         0.1344
_refine_ls_wR_factor_gt          0.1198
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge -0.08732(4) 0.74888(2) 0.68260(2) 0.02345(9) Uani 1 1 d . . . . .
Br1 Br -0.10468(4) 0.82731(2) 0.73898(2) 0.03794(11) Uani 1 1 d . . . . .
C1 C 0.0176(3) 0.79694(15) 0.62867(12) 0.0178(7) Uani 1 1 d . . . . .
C2 C 0.1227(3) 0.76041(15) 0.61140(11) 0.0157(6) Uani 1 1 d . . . . .
C3 C 0.2032(3) 0.78824(16) 0.56575(12) 0.0186(7) Uani 1 1 d . . . . .
H1 H 0.271301 0.806219 0.579606 0.022 Uiso 1 1 calc R U . . .
H2 H 0.247629 0.750178 0.550769 0.022 Uiso 1 1 calc R U . . .
N1 N 0.1294(3) 0.84219(13) 0.52317(10) 0.0194(6) Uani 1 1 d . . . . .
C4 C 0.0277(3) 0.82255(17) 0.49580(13) 0.0228(7) Uani 1 1 d . . . . .
H3 H -0.000403 0.784338 0.519703 0.027 Uiso 1 1 calc R U . . .
H4 H 0.066985 0.805942 0.465563 0.027 Uiso 1 1 calc R U . . .
C5 C -0.0918(3) 0.87816(17) 0.47651(13) 0.0252(8) Uani 1 1 d . . . . .
H5 H -0.072176 0.907228 0.443241 0.030 Uiso 1 1 calc R U . . .
H6 H -0.163355 0.857252 0.469392 0.030 Uiso 1 1 calc R U . . .
C6 C -0.1371(3) 0.92190(17) 0.51454(13) 0.0235(7) Uani 1 1 d . . . . .
H7 H -0.075900 0.951832 0.514763 0.028 Uiso 1 1 calc R U . . .
H8 H -0.223528 0.951003 0.502634 0.028 Uiso 1 1 calc R U . . .
N2 N -0.1459(3) 0.88155(14) 0.56860(11) 0.0217(6) Uani 1 1 d . . . . .
C7 C -0.0382(3) 0.87161(15) 0.60672(12) 0.0192(7) Uani 1 1 d . . . . .
H9 H -0.070600 0.893383 0.635484 0.023 Uiso 1 1 calc R U . . .
H10 H 0.031009 0.893432 0.589499 0.023 Uiso 1 1 calc R U . . .
S1 S 0.21751(9) 0.89102(4) 0.48755(3) 0.02317(18) Uani 1 1 d . . . . .
O1 O 0.2890(3) 0.91317(12) 0.52305(9) 0.0294(6) Uani 1 1 d . . . . .
O2 O 0.1304(3) 0.93960(12) 0.44934(9) 0.0315(6) Uani 1 1 d . . . . .
C8 C 0.3280(3) 0.83933(17) 0.45512(13) 0.0229(7) Uani 1 1 d . . . . .
C9 C 0.4451(4) 0.80288(19) 0.47991(15) 0.0301(8) Uani 1 1 d . . . . .
H21 H 0.468531 0.808042 0.513074 0.036 Uiso 1 1 calc R U . . .
C10 C 0.5271(4) 0.7589(2) 0.45541(16) 0.0371(9) Uani 1 1 d . . . . .
H22 H 0.607334 0.733606 0.472186 0.044 Uiso 1 1 calc R U . . .
C11 C 0.4950(4) 0.7508(2) 0.40702(16) 0.0384(10) Uani 1 1 d . . . . .
C12 C 0.3801(4) 0.7895(2) 0.38244(15) 0.0378(10) Uani 1 1 d . . . . .
H23 H 0.358713 0.785806 0.348598 0.045 Uiso 1 1 calc R U . . .
C13 C 0.2954(4) 0.83363(19) 0.40587(14) 0.0307(8) Uani 1 1 d . . . . .
H24 H 0.216220 0.859631 0.388597 0.037 Uiso 1 1 calc R U . . .
C14 C 0.5828(5) 0.7016(3) 0.3810(2) 0.0620(14) Uani 1 1 d . . . . .
H153 H 0.566549 0.656193 0.394347 0.093 Uiso 1 1 calc R U . . .
H154 H 0.673715 0.701153 0.388546 0.093 Uiso 1 1 calc R U . . .
H155 H 0.565423 0.715484 0.343282 0.093 Uiso 1 1 calc R U . . .
S2 S -0.28402(8) 0.86857(4) 0.58831(3) 0.02328(18) Uani 1 1 d . . . . .
O3 O -0.2571(2) 0.81712(12) 0.63713(9) 0.0269(5) Uani 1 1 d . . . . .
O4 O -0.3506(2) 0.85444(13) 0.54713(10) 0.0324(6) Uani 1 1 d . . . . .
C15 C -0.3806(3) 0.94075(18) 0.60491(14) 0.0248(7) Uani 1 1 d . . . . .
C16 C -0.3529(4) 0.9573(2) 0.65059(17) 0.0404(10) Uani 1 1 d . . . . .
H25 H -0.280287 0.931247 0.672331 0.048 Uiso 1 1 calc R U . . .
C17 C -0.4324(4) 1.0125(2) 0.66414(18) 0.0463(11) Uani 1 1 d . . . . .
H26 H -0.413148 1.024598 0.695239 0.056 Uiso 1 1 calc R U . . .
C18 C -0.5394(4) 1.05051(19) 0.63339(17) 0.0377(10) Uani 1 1 d . . . . .
C19 C -0.5628(4) 1.0329(2) 0.58808(18) 0.0443(11) Uani 1 1 d . . . . .
H27 H -0.634743 1.059205 0.566069 0.053 Uiso 1 1 calc R U . . .
C20 C -0.4849(4) 0.9782(2) 0.57344(16) 0.0378(9) Uani 1 1 d . . . . .
H28 H -0.503400 0.966731 0.541991 0.045 Uiso 1 1 calc R U . . .
C21 C -0.6289(5) 1.1081(2) 0.6505(2) 0.0542(13) Uani 1 1 d . . . . .
H45 H -0.660402 1.144951 0.619935 0.081 Uiso 1 1 calc R U . . .
H46 H -0.581577 1.124670 0.674569 0.081 Uiso 1 1 calc R U . . .
H47 H -0.703009 1.092265 0.668053 0.081 Uiso 1 1 calc R U . . .
C22 C 0.1787(3) 0.68828(15) 0.63977(12) 0.0155(6) Uani 1 1 d . . . . .
C23 C 0.2413(3) 0.67438(15) 0.68937(12) 0.0177(7) Uani 1 1 d . . . . .
C24 C 0.2966(3) 0.60692(16) 0.71384(13) 0.0218(7) Uani 1 1 d . . . . .
H29 H 0.340598 0.597863 0.746643 0.026 Uiso 1 1 calc R U . . .
C25 C 0.2902(3) 0.55288(16) 0.69244(14) 0.0229(7) Uani 1 1 d . . . . .
C26 C 0.2270(3) 0.56794(16) 0.64462(13) 0.0223(7) Uani 1 1 d . . . . .
H30 H 0.218304 0.531513 0.629893 0.027 Uiso 1 1 calc R U . . .
C27 C 0.1752(3) 0.63363(16) 0.61672(12) 0.0183(7) Uani 1 1 d . . . . .
C28 C 0.2612(3) 0.72803(16) 0.71691(12) 0.0186(7) Uani 1 1 d . . . . .
H31 H 0.185918 0.766734 0.704105 0.022 Uiso 1 1 calc R U . . .
Si1 Si 0.40985(10) 0.76410(5) 0.69360(4) 0.0246(2) Uani 1 1 d . . . . .
C29 C 0.5344(4) 0.7568(2) 0.74529(17) 0.0427(10) Uani 1 1 d . . . . .
H48 H 0.599278 0.782695 0.730579 0.064 Uiso 1 1 calc R U . . .
H49 H 0.577218 0.709145 0.758360 0.064 Uiso 1 1 calc R U . . .
H50 H 0.491966 0.774850 0.774002 0.064 Uiso 1 1 calc R U . . .
C30 C 0.3497(4) 0.8567(2) 0.66597(18) 0.0428(10) Uani 1 1 d . . . . .
H51 H 0.422834 0.876923 0.652454 0.064 Uiso 1 1 calc R U . . .
H52 H 0.308613 0.878107 0.693321 0.064 Uiso 1 1 calc R U . . .
H53 H 0.285912 0.863603 0.637615 0.064 Uiso 1 1 calc R U . . .
C31 C 0.4976(4) 0.7191(2) 0.64549(16) 0.0342(9) Uani 1 1 d . . . . .
H54 H 0.437785 0.722433 0.616599 0.051 Uiso 1 1 calc R U . . .
H55 H 0.531045 0.671371 0.662520 0.051 Uiso 1 1 calc R U . . .
H56 H 0.570250 0.739895 0.632056 0.051 Uiso 1 1 calc R U . . .
Si2 Si 0.24409(10) 0.70647(5) 0.79060(4) 0.0241(2) Uani 1 1 d . . . . .
C32 C 0.2142(4) 0.78660(19) 0.81353(15) 0.0349(9) Uani 1 1 d . . . . .
H57 H 0.141579 0.819343 0.793145 0.052 Uiso 1 1 calc R U . . .
H58 H 0.292494 0.805301 0.809041 0.052 Uiso 1 1 calc R U . . .
H59 H 0.192953 0.777249 0.850469 0.052 Uiso 1 1 calc R U . . .
C33 C 0.1064(4) 0.6630(2) 0.80861(15) 0.0343(9) Uani 1 1 d . . . . .
H60 H 0.094562 0.655539 0.846291 0.051 Uiso 1 1 calc R U . . .
H61 H 0.125805 0.619345 0.798791 0.051 Uiso 1 1 calc R U . . .
H62 H 0.026521 0.691314 0.790175 0.051 Uiso 1 1 calc R U . . .
C34 C 0.3890(4) 0.6484(2) 0.82901(15) 0.0397(10) Uani 1 1 d . . . . .
H63 H 0.441168 0.675230 0.842013 0.060 Uiso 1 1 calc R U . . .
H64 H 0.441839 0.622311 0.806587 0.060 Uiso 1 1 calc R U . . .
H65 H 0.359832 0.617438 0.858506 0.060 Uiso 1 1 calc R U . . .
C35 C 0.1268(3) 0.64129(16) 0.56135(12) 0.0218(7) Uani 1 1 d . . . . .
H32 H 0.108801 0.691107 0.545737 0.026 Uiso 1 1 calc R U . . .
Si3 Si 0.26346(11) 0.60366(5) 0.52176(4) 0.0320(2) Uani 1 1 d . . . . .
C36 C 0.4245(4) 0.6099(2) 0.54605(19) 0.0467(11) Uani 1 1 d . . . . .
H66 H 0.492811 0.593224 0.523583 0.070 Uiso 1 1 calc R U . . .
H67 H 0.441605 0.582485 0.581795 0.070 Uiso 1 1 calc R U . . .
H68 H 0.423529 0.657246 0.545500 0.070 Uiso 1 1 calc R U . . .
C37 C 0.2400(5) 0.6521(3) 0.45286(16) 0.0545(13) Uani 1 1 d . . . . .
H69 H 0.241193 0.699543 0.450909 0.082 Uiso 1 1 calc R U . . .
H70 H 0.156171 0.649359 0.439070 0.082 Uiso 1 1 calc R U . . .
H71 H 0.310146 0.632904 0.432195 0.082 Uiso 1 1 calc R U . . .
C38 C 0.2727(5) 0.5125(2) 0.52221(19) 0.0489(12) Uani 1 1 d . . . . .
H72 H 0.188595 0.507331 0.510581 0.073 Uiso 1 1 calc R U . . .
H73 H 0.294263 0.484762 0.557628 0.073 Uiso 1 1 calc R U . . .
H74 H 0.340084 0.497904 0.498639 0.073 Uiso 1 1 calc R U . . .
Si4 Si -0.03412(10) 0.61677(5) 0.55574(4) 0.0250(2) Uani 1 1 d . . . . .
C39 C -0.1649(4) 0.6717(2) 0.58430(17) 0.0397(10) Uani 1 1 d . . . . .
H75 H -0.247487 0.658442 0.581103 0.060 Uiso 1 1 calc R U . . .
H76 H -0.172540 0.719027 0.565683 0.060 Uiso 1 1 calc R U . . .
H77 H -0.143518 0.666609 0.621197 0.060 Uiso 1 1 calc R U . . .
C40 C -0.0798(4) 0.6313(2) 0.48553(15) 0.0410(10) Uani 1 1 d . . . . .
H78 H -0.016799 0.600530 0.469451 0.062 Uiso 1 1 calc R U . . .
H79 H -0.079947 0.678220 0.467868 0.062 Uiso 1 1 calc R U . . .
H80 H -0.166725 0.622641 0.482339 0.062 Uiso 1 1 calc R U . . .
C41 C -0.0319(4) 0.52722(19) 0.58901(16) 0.0388(10) Uani 1 1 d . . . . .
H81 H -0.118011 0.517885 0.585343 0.058 Uiso 1 1 calc R U . . .
H82 H -0.009143 0.519693 0.626067 0.058 Uiso 1 1 calc R U . . .
H83 H 0.032661 0.496943 0.573136 0.058 Uiso 1 1 calc R U . . .
C42 C 0.3601(4) 0.48020(18) 0.71833(17) 0.0384(10) Uani 1 1 d . . . . .
C43 C 0.4813(7) 0.4642(4) 0.6863(3) 0.125(3) Uani 1 1 d . . . . .
H84 H 0.538958 0.494456 0.688908 0.187 Uiso 1 1 calc R U . . .
H85 H 0.454939 0.470738 0.649728 0.187 Uiso 1 1 calc R U . . .
H86 H 0.527158 0.417084 0.699837 0.187 Uiso 1 1 calc R U . . .
C44 C 0.2855(8) 0.4290(2) 0.7113(3) 0.106(3) Uani 1 1 d . . . . .
H87 H 0.338750 0.383349 0.724084 0.159 Uiso 1 1 calc R U . . .
H88 H 0.263350 0.436088 0.674218 0.159 Uiso 1 1 calc R U . . .
H89 H 0.205508 0.434263 0.730941 0.159 Uiso 1 1 calc R U . . .
C45 C 0.3946(8) 0.4706(3) 0.7735(2) 0.099(3) Uani 1 1 d . . . . .
H90 H 0.315480 0.481294 0.792777 0.149 Uiso 1 1 calc R U . . .
H91 H 0.452081 0.500678 0.776959 0.149 Uiso 1 1 calc R U . . .
H92 H 0.439400 0.423465 0.787551 0.149 Uiso 1 1 calc R U . . .
Ge2 Ge 0.63799(4) 0.24579(2) 0.82366(2) 0.02514(9) Uani 1 1 d . . . . .
Br2 Br 0.68654(5) 0.16861(2) 0.76590(2) 0.04262(11) Uani 1 1 d . . . . .
C46 C 0.7846(3) 0.19894(16) 0.87487(12) 0.0202(7) Uani 1 1 d . . . . .
C47 C 0.8585(3) 0.23628(15) 0.88992(12) 0.0182(7) Uani 1 1 d . . . . .
C48 C 0.9625(3) 0.21159(16) 0.93340(12) 0.0206(7) Uani 1 1 d . . . . .
H11 H 1.046815 0.196016 0.918058 0.025 Uiso 1 1 calc R U . . .
H12 H 0.970138 0.250503 0.947844 0.025 Uiso 1 1 calc R U . . .
N3 N 0.9404(3) 0.15641(14) 0.97677(10) 0.0223(6) Uani 1 1 d . . . . .
C49 C 0.8224(4) 0.17473(18) 1.00654(13) 0.0265(8) Uani 1 1 d . . . . .
H13 H 0.759170 0.211383 0.983309 0.032 Uiso 1 1 calc R U . . .
H14 H 0.846716 0.192971 1.035524 0.032 Uiso 1 1 calc R U . . .
C50 C 0.7556(4) 0.11688(18) 1.02903(14) 0.0289(8) Uani 1 1 d . . . . .
H15 H 0.804504 0.088281 1.060909 0.035 Uiso 1 1 calc R U . . .
H16 H 0.667109 0.136001 1.039299 0.035 Uiso 1 1 calc R U . . .
C51 C 0.7450(4) 0.07273(18) 0.99168(13) 0.0271(8) Uani 1 1 d . . . . .
H17 H 0.831317 0.043214 0.989472 0.033 Uiso 1 1 calc R U . . .
H18 H 0.684250 0.043211 1.005635 0.033 Uiso 1 1 calc R U . . .
N4 N 0.6985(3) 0.11293(14) 0.93818(11) 0.0239(6) Uani 1 1 d . . . . .
C52 C 0.7947(3) 0.12386(16) 0.89773(13) 0.0227(7) Uani 1 1 d . . . . .
H19 H 0.780132 0.101661 0.869655 0.027 Uiso 1 1 calc R U . . .
H20 H 0.883169 0.102946 0.913013 0.027 Uiso 1 1 calc R U . . .
S3 S 1.07296(9) 0.11100(4) 1.00988(3) 0.02587(19) Uani 1 1 d . . . . .
O5 O 1.1653(2) 0.09329(12) 0.97248(10) 0.0316(6) Uani 1 1 d . . . . .
O6 O 1.0338(3) 0.05932(12) 1.04867(10) 0.0349(6) Uani 1 1 d . . . . .
C53 C 1.1318(3) 0.16464(17) 1.04169(13) 0.0249(8) Uani 1 1 d . . . . .
C54 C 1.2100(4) 0.20646(19) 1.01552(14) 0.0286(8) Uani 1 1 d . . . . .
H33 H 1.234677 0.205048 0.980908 0.034 Uiso 1 1 calc R U . . .
C55 C 1.2514(4) 0.24980(19) 1.04002(15) 0.0324(9) Uani 1 1 d . . . . .
H34 H 1.304727 0.278514 1.022017 0.039 Uiso 1 1 calc R U . . .
C56 C 1.2167(4) 0.2527(2) 1.09093(15) 0.0343(9) Uani 1 1 d . . . . .
C57 C 1.1400(4) 0.2105(2) 1.11635(15) 0.0368(9) Uani 1 1 d . . . . .
H35 H 1.116473 0.211536 1.151134 0.044 Uiso 1 1 calc R U . . .
C58 C 1.0962(4) 0.16643(19) 1.09244(14) 0.0308(8) Uani 1 1 d . . . . .
H36 H 1.042587 0.137860 1.110432 0.037 Uiso 1 1 calc R U . . .
C59 C 1.2598(5) 0.3019(2) 1.11727(19) 0.0523(12) Uani 1 1 d . . . . .
H93 H 1.201561 0.346591 1.106108 0.078 Uiso 1 1 calc R U . . .
H94 H 1.348806 0.305123 1.107603 0.078 Uiso 1 1 calc R U . . .
H95 H 1.256845 0.285936 1.155159 0.078 Uiso 1 1 calc R U . . .
S4 S 0.55245(9) 0.11978(4) 0.91893(3) 0.02521(19) Uani 1 1 d . . . . .
O7 O 0.5259(2) 0.17752(12) 0.87415(10) 0.0274(5) Uani 1 1 d . . . . .
O8 O 0.4705(3) 0.12165(13) 0.96227(10) 0.0346(6) Uani 1 1 d . . . . .
C60 C 0.5414(3) 0.04953(17) 0.89392(14) 0.0255(8) Uani 1 1 d . . . . .
C61 C 0.5110(4) 0.0580(2) 0.84222(16) 0.0418(10) Uani 1 1 d . . . . .
H37 H 0.496296 0.101844 0.819526 0.050 Uiso 1 1 calc R U . . .
C62 C 0.5017(5) 0.0025(2) 0.82319(18) 0.0478(11) Uani 1 1 d . . . . .
H38 H 0.481044 0.008589 0.787283 0.057 Uiso 1 1 calc R U . . .
C63 C 0.5220(4) -0.0614(2) 0.85555(19) 0.0426(11) Uani 1 1 d . . . . .
C64 C 0.5527(4) -0.0688(2) 0.90766(18) 0.0417(10) Uani 1 1 d . . . . .
H39 H 0.567227 -0.112525 0.930427 0.050 Uiso 1 1 calc R U . . .
C65 C 0.5627(4) -0.01441(19) 0.92714(16) 0.0357(9) Uani 1 1 d . . . . .
H40 H 0.583968 -0.020435 0.962994 0.043 Uiso 1 1 calc R U . . .
C66 C 0.5118(6) -0.1216(2) 0.8344(2) 0.0674(16) Uani 1 1 d . . . . .
H96 H 0.594125 -0.138256 0.818985 0.101 Uiso 1 1 calc R U . . .
H97 H 0.441643 -0.108104 0.807727 0.101 Uiso 1 1 calc R U . . .
H98 H 0.492846 -0.157598 0.862818 0.101 Uiso 1 1 calc R U . . .
C67 C 0.8511(3) 0.30852(15) 0.85967(12) 0.0176(7) Uani 1 1 d . . . . .
C68 C 0.7983(3) 0.36381(16) 0.88189(13) 0.0209(7) Uani 1 1 d . . . . .
C69 C 0.7911(3) 0.42970(17) 0.85250(13) 0.0231(7) Uani 1 1 d . . . . .
H41 H 0.748841 0.466458 0.866697 0.028 Uiso 1 1 calc R U . . .
C70 C 0.8428(3) 0.44376(16) 0.80367(13) 0.0229(7) Uani 1 1 d . . . . .
C71 C 0.8982(3) 0.38884(16) 0.78340(13) 0.0230(7) Uani 1 1 d . . . . .
H42 H 0.935176 0.397275 0.750027 0.028 Uiso 1 1 calc R U . . .
C72 C 0.9029(3) 0.32170(16) 0.80929(12) 0.0192(7) Uani 1 1 d . . . . .
C73 C 0.7549(4) 0.35714(17) 0.93789(13) 0.0246(8) Uani 1 1 d . . . . .
H43 H 0.779726 0.307538 0.954172 0.030 Uiso 1 1 calc R U . . .
Si5 Si 0.85883(11) 0.39707(5) 0.97462(4) 0.0321(2) Uani 1 1 d . . . . .
C74 C 0.7859(5) 0.4876(2) 0.97462(19) 0.0507(12) Uani 1 1 d . . . . .
H99 H 0.701429 0.490588 0.991142 0.076 Uiso 1 1 calc R U . . .
H100 H 0.774204 0.514667 0.938645 0.076 Uiso 1 1 calc R U . . .
H101 H 0.843986 0.504812 0.994066 0.076 Uiso 1 1 calc R U . . .
C75 C 1.0224(4) 0.3942(2) 0.94639(18) 0.0436(11) Uani 1 1 d . . . . .
H102 H 1.078020 0.408595 0.968946 0.065 Uiso 1 1 calc R U . . .
H103 H 1.014139 0.424713 0.911635 0.065 Uiso 1 1 calc R U . . .
H104 H 1.061159 0.347924 0.943722 0.065 Uiso 1 1 calc R U . . .
C76 C 0.8821(5) 0.3482(2) 1.04364(16) 0.0511(12) Uani 1 1 d . . . . .
H105 H 0.924252 0.300957 1.044795 0.077 Uiso 1 1 calc R U . . .
H106 H 0.797383 0.349922 1.059889 0.077 Uiso 1 1 calc R U . . .
H107 H 0.936857 0.367843 1.062572 0.077 Uiso 1 1 calc R U . . .
Si6 Si 0.57358(10) 0.38120(5) 0.94622(4) 0.0274(2) Uani 1 1 d . . . . .
C77 C 0.4905(4) 0.3237(2) 0.92185(18) 0.0445(11) Uani 1 1 d . . . . .
H108 H 0.528371 0.276690 0.939548 0.067 Uiso 1 1 calc R U . . .
H109 H 0.501755 0.329654 0.884213 0.067 Uiso 1 1 calc R U . . .
H110 H 0.397677 0.334427 0.928924 0.067 Uiso 1 1 calc R U . . .
C78 C 0.5411(4) 0.3702(2) 1.01691(15) 0.0397(10) Uani 1 1 d . . . . .
H111 H 0.447107 0.378140 1.021841 0.060 Uiso 1 1 calc R U . . .
H112 H 0.577099 0.402561 1.030664 0.060 Uiso 1 1 calc R U . . .
H113 H 0.582071 0.323957 1.035479 0.060 Uiso 1 1 calc R U . . .
C79 C 0.4981(4) 0.4697(2) 0.91120(17) 0.0398(10) Uani 1 1 d . . . . .
H114 H 0.513297 0.475311 0.873822 0.060 Uiso 1 1 calc R U . . .
H115 H 0.536987 0.501434 0.924559 0.060 Uiso 1 1 calc R U . . .
H116 H 0.404355 0.478808 0.916809 0.060 Uiso 1 1 calc R U . . .
C80 C 0.9704(3) 0.26628(17) 0.78287(13) 0.0233(7) Uani 1 1 d . . . . .
H44 H 0.926433 0.228072 0.796849 0.028 Uiso 1 1 calc R U . . .
Si7 Si 1.14825(10) 0.22980(5) 0.80555(4) 0.0268(2) Uani 1 1 d . . . . .
C81 C 1.1988(4) 0.2793(2) 0.84909(17) 0.0381(10) Uani 1 1 d . . . . .
H117 H 1.136370 0.282530 0.876896 0.057 Uiso 1 1 calc R U . . .
H118 H 1.201194 0.324827 0.828792 0.057 Uiso 1 1 calc R U . . .
H119 H 1.285361 0.256470 0.864465 0.057 Uiso 1 1 calc R U . . .
C82 C 1.2694(4) 0.2317(2) 0.75252(17) 0.0417(10) Uani 1 1 d . . . . .
H120 H 1.356819 0.210841 0.767788 0.062 Uiso 1 1 calc R U . . .
H121 H 1.266334 0.278757 0.734174 0.062 Uiso 1 1 calc R U . . .
H122 H 1.248372 0.206569 0.727870 0.062 Uiso 1 1 calc R U . . .
C83 C 1.1623(4) 0.13876(19) 0.83755(17) 0.0395(10) Uani 1 1 d . . . . .
H123 H 1.242208 0.122004 0.859330 0.059 Uiso 1 1 calc R U . . .
H124 H 1.165050 0.112732 0.810842 0.059 Uiso 1 1 calc R U . . .
H125 H 1.087101 0.133603 0.859317 0.059 Uiso 1 1 calc R U . . .
Si8 Si 0.93916(11) 0.28549(5) 0.70951(4) 0.0274(2) Uani 1 1 d . . . . .
C84 C 0.7657(4) 0.3287(2) 0.69318(15) 0.0357(9) Uani 1 1 d . . . . .
H126 H 0.744819 0.328844 0.657141 0.054 Uiso 1 1 calc R U . . .
H127 H 0.751657 0.375474 0.697008 0.054 Uiso 1 1 calc R U . . .
H128 H 0.709535 0.304630 0.716806 0.054 Uiso 1 1 calc R U . . .
C85 C 1.0368(4) 0.3426(2) 0.66858(15) 0.0370(9) Uani 1 1 d . . . . .
H129 H 1.129461 0.321011 0.673512 0.055 Uiso 1 1 calc R U . . .
H130 H 1.020947 0.385739 0.679097 0.055 Uiso 1 1 calc R U . . .
H131 H 1.010919 0.350758 0.631780 0.055 Uiso 1 1 calc R U . . .
C86 C 0.9784(4) 0.2038(2) 0.68850(16) 0.0397(10) Uani 1 1 d . . . . .
H132 H 0.931417 0.171892 0.709784 0.060 Uiso 1 1 calc R U . . .
H133 H 1.072121 0.184797 0.692959 0.060 Uiso 1 1 calc R U . . .
H134 H 0.952180 0.211913 0.651746 0.060 Uiso 1 1 calc R U . . .
C87 C 0.8418(4) 0.51627(18) 0.77418(15) 0.0315(9) Uani 1 1 d . . . . .
C88 C 0.9816(7) 0.5224(3) 0.7538(3) 0.038(2) Uani 0.550(10) 1 d . . P A 1
H135 H 1.012200 0.488791 0.733184 0.057 Uiso 0.550(10) 1 calc R U P A 1
H136 H 0.977554 0.567899 0.732064 0.057 Uiso 0.550(10) 1 calc R U P A 1
H137 H 1.041842 0.514171 0.783595 0.057 Uiso 0.550(10) 1 calc R U P A 1
C89 C 0.8024(11) 0.5692(4) 0.8053(4) 0.043(3) Uani 0.550(10) 1 d . . P A 1
H138 H 0.804594 0.613818 0.783215 0.064 Uiso 0.550(10) 1 calc R U P A 1
H139 H 0.714086 0.568999 0.817554 0.064 Uiso 0.550(10) 1 calc R U P A 1
H140 H 0.862732 0.559128 0.835231 0.064 Uiso 0.550(10) 1 calc R U P A 1
C90 C 0.7520(10) 0.5363(4) 0.7244(3) 0.050(3) Uani 0.550(10) 1 d . . P A 1
H141 H 0.776681 0.502165 0.703842 0.075 Uiso 0.550(10) 1 calc R U P A 1
H142 H 0.661397 0.538774 0.734587 0.075 Uiso 0.550(10) 1 calc R U P A 1
H143 H 0.761156 0.580472 0.703574 0.075 Uiso 0.550(10) 1 calc R U P A 1
C91 C 0.8605(15) 0.5223(5) 0.7204(4) 0.055(4) Uani 0.450(10) 1 d . . P A 2
H144 H 0.791471 0.507035 0.705283 0.083 Uiso 0.450(10) 1 calc R U P A 2
H145 H 0.857860 0.569777 0.703301 0.083 Uiso 0.450(10) 1 calc R U P A 2
H146 H 0.945127 0.494416 0.715102 0.083 Uiso 0.450(10) 1 calc R U P A 2
C92 C 0.9378(19) 0.5373(7) 0.8037(6) 0.106(8) Uani 0.450(10) 1 d . . P A 2
H147 H 0.914588 0.530729 0.840417 0.159 Uiso 0.450(10) 1 calc R U P A 2
H148 H 1.024661 0.509769 0.801003 0.159 Uiso 0.450(10) 1 calc R U P A 2
H149 H 0.937395 0.585129 0.789202 0.159 Uiso 0.450(10) 1 calc R U P A 2
C93 C 0.7088(17) 0.5627(6) 0.7832(6) 0.091(7) Uani 0.450(10) 1 d . . P A 2
H150 H 0.696678 0.558110 0.820677 0.136 Uiso 0.450(10) 1 calc R U P A 2
H151 H 0.708830 0.609929 0.766490 0.136 Uiso 0.450(10) 1 calc R U P A 2
H152 H 0.637705 0.548969 0.768042 0.136 Uiso 0.450(10) 1 calc R U P A 2
C94 C 0.9863(17) -0.0058(5) 0.7976(7) 0.189(9) Uani 1 1 d . . . . .
H156 H 0.953231 -0.009114 0.831666 0.227 Uiso 1 1 calc R U . . .
C95 C 0.9011(15) 0.0070(8) 0.7572(8) 0.261(17) Uani 1 1 d D . . . .
H157 H 0.809974 0.014019 0.761972 0.313 Uiso 1 1 calc R U . . .
C96 C 0.9532(13) 0.0095(4) 0.7082(6) 0.180(8) Uani 1 1 d D . . . .
H158 H 0.896756 0.017730 0.678723 0.215 Uiso 1 1 calc R U . . .
C97 C 1.0799(12) 0.0006(3) 0.7020(4) 0.125(3) Uani 1 1 d D . . . .
H159 H 1.113458 0.002904 0.668058 0.150 Uiso 1 1 calc R U . . .
C98 C 1.1636(8) -0.0118(3) 0.7441(5) 0.113(3) Uani 1 1 d D . . . .
H160 H 1.254889 -0.018935 0.739981 0.135 Uiso 1 1 calc R U . . .
C99 C 1.1113(14) -0.0138(4) 0.7925(4) 0.136(4) Uani 1 1 d D . . . .
H161 H 1.166615 -0.020917 0.822208 0.163 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 C1 2.001(3) . ?
Ge1 O3 2.203(2) . ?
Ge1 Br1 2.4285(5) . ?
C1 C2 1.337(4) . ?
C1 C7 1.515(4) . ?
C2 C22 1.508(4) . ?
C2 C3 1.535(4) . ?
C3 N1 1.483(4) . ?
C3 H1 0.9900 . ?
C3 H2 0.9900 . ?
N1 C4 1.482(4) . ?
N1 S1 1.647(3) . ?
C4 C5 1.518(5) . ?
C4 H3 0.9900 . ?
C4 H4 0.9900 . ?
C5 C6 1.510(5) . ?
C5 H5 0.9900 . ?
C5 H6 0.9900 . ?
C6 N2 1.491(4) . ?
C6 H7 0.9900 . ?
C6 H8 0.9900 . ?
N2 C7 1.481(4) . ?
N2 S2 1.593(3) . ?
C7 H9 0.9900 . ?
C7 H10 0.9900 . ?
S1 O1 1.427(3) . ?
S1 O2 1.429(3) . ?
S1 C8 1.758(3) . ?
C8 C9 1.387(5) . ?
C8 C13 1.389(5) . ?
C9 C10 1.383(5) . ?
C9 H21 0.9500 . ?
C10 C11 1.384(6) . ?
C10 H22 0.9500 . ?
C11 C12 1.379(6) . ?
C11 C14 1.505(6) . ?
C12 C13 1.381(5) . ?
C12 H23 0.9500 . ?
C13 H24 0.9500 . ?
C14 H153 0.9800 . ?
C14 H154 0.9800 . ?
C14 H155 0.9800 . ?
S2 O4 1.424(3) . ?
S2 O3 1.459(2) . ?
S2 C15 1.763(4) . ?
C15 C20 1.367(5) . ?
C15 C16 1.382(5) . ?
C16 C17 1.382(5) . ?
C16 H25 0.9500 . ?
C17 C18 1.381(6) . ?
C17 H26 0.9500 . ?
C18 C19 1.371(6) . ?
C18 C21 1.508(5) . ?
C19 C20 1.381(6) . ?
C19 H27 0.9500 . ?
C20 H28 0.9500 . ?
C21 H45 0.9800 . ?
C21 H46 0.9800 . ?
C21 H47 0.9800 . ?
C22 C27 1.416(4) . ?
C22 C23 1.417(4) . ?
C23 C24 1.402(4) . ?
C23 C28 1.518(4) . ?
C24 C25 1.385(4) . ?
C24 H29 0.9500 . ?
C25 C26 1.376(5) . ?
C25 C42 1.535(5) . ?
C26 C27 1.391(5) . ?
C26 H30 0.9500 . ?
C27 C35 1.519(4) . ?
C28 Si2 1.906(3) . ?
C28 Si1 1.912(3) . ?
C28 H31 1.0000 . ?
Si1 C31 1.864(4) . ?
Si1 C30 1.866(4) . ?
Si1 C29 1.870(4) . ?
C29 H48 0.9800 . ?
C29 H49 0.9800 . ?
C29 H50 0.9800 . ?
C30 H51 0.9800 . ?
C30 H52 0.9800 . ?
C30 H53 0.9800 . ?
C31 H54 0.9800 . ?
C31 H55 0.9800 . ?
C31 H56 0.9800 . ?
Si2 C32 1.865(4) . ?
Si2 C33 1.870(4) . ?
Si2 C34 1.874(4) . ?
C32 H57 0.9800 . ?
C32 H58 0.9800 . ?
C32 H59 0.9800 . ?
C33 H60 0.9800 . ?
C33 H61 0.9800 . ?
C33 H62 0.9800 . ?
C34 H63 0.9800 . ?
C34 H64 0.9800 . ?
C34 H65 0.9800 . ?
C35 Si4 1.892(4) . ?
C35 Si3 1.900(3) . ?
C35 H32 1.0000 . ?
Si3 C37 1.855(5) . ?
Si3 C36 1.868(5) . ?
Si3 C38 1.875(4) . ?
C36 H66 0.9800 . ?
C36 H67 0.9800 . ?
C36 H68 0.9800 . ?
C37 H69 0.9800 . ?
C37 H70 0.9800 . ?
C37 H71 0.9800 . ?
C38 H72 0.9800 . ?
C38 H73 0.9800 . ?
C38 H74 0.9800 . ?
Si4 C39 1.857(4) . ?
Si4 C41 1.862(4) . ?
Si4 C40 1.863(4) . ?
C39 H75 0.9800 . ?
C39 H76 0.9800 . ?
C39 H77 0.9800 . ?
C40 H78 0.9800 . ?
C40 H79 0.9800 . ?
C40 H80 0.9800 . ?
C41 H81 0.9800 . ?
C41 H82 0.9800 . ?
C41 H83 0.9800 . ?
C42 C45 1.464(6) . ?
C42 C44 1.500(6) . ?
C42 C43 1.536(8) . ?
C43 H84 0.9800 . ?
C43 H85 0.9800 . ?
C43 H86 0.9800 . ?
C44 H87 0.9800 . ?
C44 H88 0.9800 . ?
C44 H89 0.9800 . ?
C45 H90 0.9800 . ?
C45 H91 0.9800 . ?
C45 H92 0.9800 . ?
Ge2 C46 1.996(3) . ?
Ge2 O7 2.231(2) . ?
Ge2 Br2 2.4316(5) . ?
C46 C47 1.337(5) . ?
C46 C52 1.520(4) . ?
C47 C67 1.516(4) . ?
C47 C48 1.522(5) . ?
C48 N3 1.476(4) . ?
C48 H11 0.9900 . ?
C48 H12 0.9900 . ?
N3 C49 1.485(4) . ?
N3 S3 1.644(3) . ?
C49 C50 1.522(5) . ?
C49 H13 0.9900 . ?
C49 H14 0.9900 . ?
C50 C51 1.516(5) . ?
C50 H15 0.9900 . ?
C50 H16 0.9900 . ?
C51 N4 1.495(4) . ?
C51 H17 0.9900 . ?
C51 H18 0.9900 . ?
N4 C52 1.471(4) . ?
N4 S4 1.597(3) . ?
C52 H19 0.9900 . ?
C52 H20 0.9900 . ?
S3 O5 1.426(3) . ?
S3 O6 1.428(3) . ?
S3 C53 1.758(4) . ?
C53 C54 1.387(5) . ?
C53 C58 1.390(5) . ?
C54 C55 1.369(5) . ?
C54 H33 0.9500 . ?
C55 C56 1.396(5) . ?
C55 H34 0.9500 . ?
C56 C57 1.375(6) . ?
C56 C59 1.511(5) . ?
C57 C58 1.384(5) . ?
C57 H35 0.9500 . ?
C58 H36 0.9500 . ?
C59 H93 0.9800 . ?
C59 H94 0.9800 . ?
C59 H95 0.9800 . ?
S4 O8 1.422(3) . ?
S4 O7 1.458(3) . ?
S4 C60 1.764(3) . ?
C60 C61 1.370(5) . ?
C60 C65 1.388(5) . ?
C61 C62 1.384(6) . ?
C61 H37 0.9500 . ?
C62 C63 1.379(6) . ?
C62 H38 0.9500 . ?
C63 C64 1.385(6) . ?
C63 C66 1.510(6) . ?
C64 C65 1.371(5) . ?
C64 H39 0.9500 . ?
C65 H40 0.9500 . ?
C66 H96 0.9800 . ?
C66 H97 0.9800 . ?
C66 H98 0.9800 . ?
C67 C68 1.414(4) . ?
C67 C72 1.417(4) . ?
C68 C69 1.397(5) . ?
C68 C73 1.522(4) . ?
C69 C70 1.382(5) . ?
C69 H41 0.9500 . ?
C70 C71 1.384(4) . ?
C70 C87 1.527(5) . ?
C71 C72 1.396(5) . ?
C71 H42 0.9500 . ?
C72 C80 1.523(4) . ?
C73 Si6 1.890(4) . ?
C73 Si5 1.908(4) . ?
C73 H43 1.0000 . ?
Si5 C75 1.859(5) . ?
Si5 C76 1.861(4) . ?
Si5 C74 1.873(4) . ?
C74 H99 0.9800 . ?
C74 H100 0.9800 . ?
C74 H101 0.9800 . ?
C75 H102 0.9800 . ?
C75 H103 0.9800 . ?
C75 H104 0.9800 . ?
C76 H105 0.9800 . ?
C76 H106 0.9800 . ?
C76 H107 0.9800 . ?
Si6 C77 1.856(4) . ?
Si6 C78 1.860(4) . ?
Si6 C79 1.866(4) . ?
C77 H108 0.9800 . ?
C77 H109 0.9800 . ?
C77 H110 0.9800 . ?
C78 H111 0.9800 . ?
C78 H112 0.9800 . ?
C78 H113 0.9800 . ?
C79 H114 0.9800 . ?
C79 H115 0.9800 . ?
C79 H116 0.9800 . ?
C80 Si8 1.904(3) . ?
C80 Si7 1.915(4) . ?
C80 H44 1.0000 . ?
Si7 C83 1.861(4) . ?
Si7 C81 1.864(4) . ?
Si7 C82 1.875(4) . ?
C81 H117 0.9800 . ?
C81 H118 0.9800 . ?
C81 H119 0.9800 . ?
C82 H120 0.9800 . ?
C82 H121 0.9800 . ?
C82 H122 0.9800 . ?
C83 H123 0.9800 . ?
C83 H124 0.9800 . ?
C83 H125 0.9800 . ?
Si8 C84 1.865(4) . ?
Si8 C86 1.868(4) . ?
Si8 C85 1.878(4) . ?
C84 H126 0.9800 . ?
C84 H127 0.9800 . ?
C84 H128 0.9800 . ?
C85 H129 0.9800 . ?
C85 H130 0.9800 . ?
C85 H131 0.9800 . ?
C86 H132 0.9800 . ?
C86 H133 0.9800 . ?
C86 H134 0.9800 . ?
C87 C91 1.410(11) . ?
C87 C92 1.484(14) . ?
C87 C89 1.504(8) . ?
C87 C90 1.555(9) . ?
C87 C93 1.569(12) . ?
C87 C88 1.580(8) . ?
C88 H135 0.9800 . ?
C88 H136 0.9800 . ?
C88 H137 0.9800 . ?
C89 H138 0.9800 . ?
C89 H139 0.9800 . ?
C89 H140 0.9800 . ?
C90 H141 0.9800 . ?
C90 H142 0.9800 . ?
C90 H143 0.9800 . ?
C91 H144 0.9800 . ?
C91 H145 0.9800 . ?
C91 H146 0.9800 . ?
C92 H147 0.9800 . ?
C92 H148 0.9800 . ?
C92 H149 0.9800 . ?
C93 H150 0.9800 . ?
C93 H151 0.9800 . ?
C93 H152 0.9800 . ?
C94 C99 1.300(15) . ?
C94 C95 1.35(2) . ?
C94 H156 0.9500 . ?
C95 C96 1.388(5) . ?
C95 H157 0.9500 . ?
C96 C97 1.321(14) . ?
C96 H158 0.9500 . ?
C97 C98 1.375(5) . ?
C97 H159 0.9500 . ?
C98 C99 1.376(5) . ?
C98 H160 0.9500 . ?
C99 H161 0.9500 . ?

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 Ge1 O3 85.08(11) . . ?
C1 Ge1 Br1 95.80(9) . . ?
O3 Ge1 Br1 88.33(6) . . ?
C2 C1 C7 125.2(3) . . ?
C2 C1 Ge1 118.5(2) . . ?
C7 C1 Ge1 116.0(2) . . ?
C1 C2 C22 120.8(3) . . ?
C1 C2 C3 124.6(3) . . ?
C22 C2 C3 114.3(3) . . ?
N1 C3 C2 115.7(3) . . ?
N1 C3 H1 108.4 . . ?
C2 C3 H1 108.4 . . ?
N1 C3 H2 108.4 . . ?
C2 C3 H2 108.4 . . ?
H1 C3 H2 107.4 . . ?
C4 N1 C3 115.6(3) . . ?
C4 N1 S1 117.5(2) . . ?
C3 N1 S1 114.5(2) . . ?
N1 C4 C5 115.6(3) . . ?
N1 C4 H3 108.4 . . ?
C5 C4 H3 108.4 . . ?
N1 C4 H4 108.4 . . ?
C5 C4 H4 108.4 . . ?
H3 C4 H4 107.4 . . ?
C6 C5 C4 113.6(3) . . ?
C6 C5 H5 108.9 . . ?
C4 C5 H5 108.9 . . ?
C6 C5 H6 108.9 . . ?
C4 C5 H6 108.9 . . ?
H5 C5 H6 107.7 . . ?
N2 C6 C5 112.8(3) . . ?
N2 C6 H7 109.0 . . ?
C5 C6 H7 109.0 . . ?
N2 C6 H8 109.0 . . ?
C5 C6 H8 109.0 . . ?
H7 C6 H8 107.8 . . ?
C7 N2 C6 118.9(3) . . ?
C7 N2 S2 120.0(2) . . ?
C6 N2 S2 118.8(2) . . ?
N2 C7 C1 110.8(3) . . ?
N2 C7 H9 109.5 . . ?
C1 C7 H9 109.5 . . ?
N2 C7 H10 109.5 . . ?
C1 C7 H10 109.5 . . ?
H9 C7 H10 108.1 . . ?
O1 S1 O2 119.92(15) . . ?
O1 S1 N1 106.58(14) . . ?
O2 S1 N1 106.38(15) . . ?
O1 S1 C8 108.49(16) . . ?
O2 S1 C8 108.11(16) . . ?
N1 S1 C8 106.64(15) . . ?
C9 C8 C13 120.8(3) . . ?
C9 C8 S1 119.4(3) . . ?
C13 C8 S1 119.8(3) . . ?
C10 C9 C8 118.7(4) . . ?
C10 C9 H21 120.7 . . ?
C8 C9 H21 120.7 . . ?
C9 C10 C11 121.6(4) . . ?
C9 C10 H22 119.2 . . ?
C11 C10 H22 119.2 . . ?
C12 C11 C10 118.5(4) . . ?
C12 C11 C14 120.1(4) . . ?
C10 C11 C14 121.5(4) . . ?
C11 C12 C13 121.5(4) . . ?
C11 C12 H23 119.2 . . ?
C13 C12 H23 119.2 . . ?
C12 C13 C8 118.9(4) . . ?
C12 C13 H24 120.6 . . ?
C8 C13 H24 120.6 . . ?
C11 C14 H153 109.5 . . ?
C11 C14 H154 109.5 . . ?
H153 C14 H154 109.5 . . ?
C11 C14 H155 109.5 . . ?
H153 C14 H155 109.5 . . ?
H154 C14 H155 109.5 . . ?
O4 S2 O3 118.19(16) . . ?
O4 S2 N2 108.69(15) . . ?
O3 S2 N2 105.54(15) . . ?
O4 S2 C15 107.60(17) . . ?
O3 S2 C15 105.50(16) . . ?
N2 S2 C15 111.30(16) . . ?
S2 O3 Ge1 138.34(15) . . ?
C20 C15 C16 120.8(4) . . ?
C20 C15 S2 119.6(3) . . ?
C16 C15 S2 119.5(3) . . ?
C15 C16 C17 118.9(4) . . ?
C15 C16 H25 120.5 . . ?
C17 C16 H25 120.5 . . ?
C18 C17 C16 121.3(4) . . ?
C18 C17 H26 119.3 . . ?
C16 C17 H26 119.3 . . ?
C19 C18 C17 117.9(4) . . ?
C19 C18 C21 121.7(4) . . ?
C17 C18 C21 120.4(4) . . ?
C18 C19 C20 122.0(4) . . ?
C18 C19 H27 119.0 . . ?
C20 C19 H27 119.0 . . ?
C15 C20 C19 119.0(4) . . ?
C15 C20 H28 120.5 . . ?
C19 C20 H28 120.5 . . ?
C18 C21 H45 109.5 . . ?
C18 C21 H46 109.5 . . ?
H45 C21 H46 109.5 . . ?
C18 C21 H47 109.5 . . ?
H45 C21 H47 109.5 . . ?
H46 C21 H47 109.5 . . ?
C27 C22 C23 118.8(3) . . ?
C27 C22 C2 121.1(3) . . ?
C23 C22 C2 120.1(3) . . ?
C24 C23 C22 118.6(3) . . ?
C24 C23 C28 116.7(3) . . ?
C22 C23 C28 124.5(3) . . ?
C25 C24 C23 123.1(3) . . ?
C25 C24 H29 118.4 . . ?
C23 C24 H29 118.4 . . ?
C26 C25 C24 116.9(3) . . ?
C26 C25 C42 121.2(3) . . ?
C24 C25 C42 121.7(3) . . ?
C25 C26 C27 123.5(3) . . ?
C25 C26 H30 118.3 . . ?
C27 C26 H30 118.3 . . ?
C26 C27 C22 119.0(3) . . ?
C26 C27 C35 116.3(3) . . ?
C22 C27 C35 124.6(3) . . ?
C23 C28 Si2 115.5(2) . . ?
C23 C28 Si1 112.7(2) . . ?
Si2 C28 Si1 114.86(16) . . ?
C23 C28 H31 104.0 . . ?
Si2 C28 H31 104.0 . . ?
Si1 C28 H31 104.0 . . ?
C31 Si1 C30 112.9(2) . . ?
C31 Si1 C29 105.5(2) . . ?
C30 Si1 C29 105.8(2) . . ?
C31 Si1 C28 110.06(16) . . ?
C30 Si1 C28 106.87(18) . . ?
C29 Si1 C28 115.76(17) . . ?
Si1 C29 H48 109.5 . . ?
Si1 C29 H49 109.5 . . ?
H48 C29 H49 109.5 . . ?
Si1 C29 H50 109.5 . . ?
H48 C29 H50 109.5 . . ?
H49 C29 H50 109.5 . . ?
Si1 C30 H51 109.5 . . ?
Si1 C30 H52 109.5 . . ?
H51 C30 H52 109.5 . . ?
Si1 C30 H53 109.5 . . ?
H51 C30 H53 109.5 . . ?
H52 C30 H53 109.5 . . ?
Si1 C31 H54 109.5 . . ?
Si1 C31 H55 109.5 . . ?
H54 C31 H55 109.5 . . ?
Si1 C31 H56 109.5 . . ?
H54 C31 H56 109.5 . . ?
H55 C31 H56 109.5 . . ?
C32 Si2 C33 109.98(18) . . ?
C32 Si2 C34 106.80(19) . . ?
C33 Si2 C34 105.30(19) . . ?
C32 Si2 C28 108.47(16) . . ?
C33 Si2 C28 110.59(16) . . ?
C34 Si2 C28 115.56(17) . . ?
Si2 C32 H57 109.5 . . ?
Si2 C32 H58 109.5 . . ?
H57 C32 H58 109.5 . . ?
Si2 C32 H59 109.5 . . ?
H57 C32 H59 109.5 . . ?
H58 C32 H59 109.5 . . ?
Si2 C33 H60 109.5 . . ?
Si2 C33 H61 109.5 . . ?
H60 C33 H61 109.5 . . ?
Si2 C33 H62 109.5 . . ?
H60 C33 H62 109.5 . . ?
H61 C33 H62 109.5 . . ?
Si2 C34 H63 109.5 . . ?
Si2 C34 H64 109.5 . . ?
H63 C34 H64 109.5 . . ?
Si2 C34 H65 109.5 . . ?
H63 C34 H65 109.5 . . ?
H64 C34 H65 109.5 . . ?
C27 C35 Si4 115.1(2) . . ?
C27 C35 Si3 110.2(2) . . ?
Si4 C35 Si3 116.06(16) . . ?
C27 C35 H32 104.7 . . ?
Si4 C35 H32 104.7 . . ?
Si3 C35 H32 104.7 . . ?
C37 Si3 C36 107.8(2) . . ?
C37 Si3 C38 107.3(2) . . ?
C36 Si3 C38 107.4(2) . . ?
C37 Si3 C35 109.03(19) . . ?
C36 Si3 C35 110.84(17) . . ?
C38 Si3 C35 114.17(18) . . ?
Si3 C36 H66 109.5 . . ?
Si3 C36 H67 109.5 . . ?
H66 C36 H67 109.5 . . ?
Si3 C36 H68 109.5 . . ?
H66 C36 H68 109.5 . . ?
H67 C36 H68 109.5 . . ?
Si3 C37 H69 109.5 . . ?
Si3 C37 H70 109.5 . . ?
H69 C37 H70 109.5 . . ?
Si3 C37 H71 109.5 . . ?
H69 C37 H71 109.5 . . ?
H70 C37 H71 109.5 . . ?
Si3 C38 H72 109.5 . . ?
Si3 C38 H73 109.5 . . ?
H72 C38 H73 109.5 . . ?
Si3 C38 H74 109.5 . . ?
H72 C38 H74 109.5 . . ?
H73 C38 H74 109.5 . . ?
C39 Si4 C41 107.8(2) . . ?
C39 Si4 C40 106.7(2) . . ?
C41 Si4 C40 109.37(19) . . ?
C39 Si4 C35 110.39(17) . . ?
C41 Si4 C35 113.32(18) . . ?
C40 Si4 C35 109.11(18) . . ?
Si4 C39 H75 109.5 . . ?
Si4 C39 H76 109.5 . . ?
H75 C39 H76 109.5 . . ?
Si4 C39 H77 109.5 . . ?
H75 C39 H77 109.5 . . ?
H76 C39 H77 109.5 . . ?
Si4 C40 H78 109.5 . . ?
Si4 C40 H79 109.5 . . ?
H78 C40 H79 109.5 . . ?
Si4 C40 H80 109.5 . . ?
H78 C40 H80 109.5 . . ?
H79 C40 H80 109.5 . . ?
Si4 C41 H81 109.5 . . ?
Si4 C41 H82 109.5 . . ?
H81 C41 H82 109.5 . . ?
Si4 C41 H83 109.5 . . ?
H81 C41 H83 109.5 . . ?
H82 C41 H83 109.5 . . ?
C45 C42 C44 110.5(5) . . ?
C45 C42 C25 113.5(4) . . ?
C44 C42 C25 112.3(4) . . ?
C45 C42 C43 111.5(5) . . ?
C44 C42 C43 102.5(6) . . ?
C25 C42 C43 105.9(4) . . ?
C42 C43 H84 109.5 . . ?
C42 C43 H85 109.5 . . ?
H84 C43 H85 109.5 . . ?
C42 C43 H86 109.5 . . ?
H84 C43 H86 109.5 . . ?
H85 C43 H86 109.5 . . ?
C42 C44 H87 109.5 . . ?
C42 C44 H88 109.5 . . ?
H87 C44 H88 109.5 . . ?
C42 C44 H89 109.5 . . ?
H87 C44 H89 109.5 . . ?
H88 C44 H89 109.5 . . ?
C42 C45 H90 109.5 . . ?
C42 C45 H91 109.5 . . ?
H90 C45 H91 109.5 . . ?
C42 C45 H92 109.5 . . ?
H90 C45 H92 109.5 . . ?
H91 C45 H92 109.5 . . ?
C46 Ge2 O7 84.91(11) . . ?
C46 Ge2 Br2 96.42(9) . . ?
O7 Ge2 Br2 90.46(6) . . ?
C47 C46 C52 124.9(3) . . ?
C47 C46 Ge2 118.3(2) . . ?
C52 C46 Ge2 116.4(2) . . ?
C46 C47 C67 120.0(3) . . ?
C46 C47 C48 126.0(3) . . ?
C67 C47 C48 113.8(3) . . ?
N3 C48 C47 115.8(3) . . ?
N3 C48 H11 108.3 . . ?
C47 C48 H11 108.3 . . ?
N3 C48 H12 108.3 . . ?
C47 C48 H12 108.3 . . ?
H11 C48 H12 107.4 . . ?
C48 N3 C49 114.3(3) . . ?
C48 N3 S3 114.4(2) . . ?
C49 N3 S3 117.8(2) . . ?
N3 C49 C50 115.1(3) . . ?
N3 C49 H13 108.5 . . ?
C50 C49 H13 108.5 . . ?
N3 C49 H14 108.5 . . ?
C50 C49 H14 108.5 . . ?
H13 C49 H14 107.5 . . ?
C51 C50 C49 113.8(3) . . ?
C51 C50 H15 108.8 . . ?
C49 C50 H15 108.8 . . ?
C51 C50 H16 108.8 . . ?
C49 C50 H16 108.8 . . ?
H15 C50 H16 107.7 . . ?
N4 C51 C50 112.8(3) . . ?
N4 C51 H17 109.0 . . ?
C50 C51 H17 109.0 . . ?
N4 C51 H18 109.0 . . ?
C50 C51 H18 109.0 . . ?
H17 C51 H18 107.8 . . ?
C52 N4 C51 118.8(3) . . ?
C52 N4 S4 117.1(2) . . ?
C51 N4 S4 120.2(2) . . ?
N4 C52 C46 111.0(3) . . ?
N4 C52 H19 109.4 . . ?
C46 C52 H19 109.4 . . ?
N4 C52 H20 109.4 . . ?
C46 C52 H20 109.4 . . ?
H19 C52 H20 108.0 . . ?
O5 S3 O6 120.18(16) . . ?
O5 S3 N3 106.53(15) . . ?
O6 S3 N3 106.61(15) . . ?
O5 S3 C53 107.95(17) . . ?
O6 S3 C53 108.10(17) . . ?
N3 S3 C53 106.77(15) . . ?
C54 C53 C58 120.3(3) . . ?
C54 C53 S3 119.9(3) . . ?
C58 C53 S3 119.7(3) . . ?
C55 C54 C53 119.4(3) . . ?
C55 C54 H33 120.3 . . ?
C53 C54 H33 120.3 . . ?
C54 C55 C56 121.3(4) . . ?
C54 C55 H34 119.3 . . ?
C56 C55 H34 119.3 . . ?
C57 C56 C55 118.4(4) . . ?
C57 C56 C59 120.5(4) . . ?
C55 C56 C59 121.1(4) . . ?
C56 C57 C58 121.5(4) . . ?
C56 C57 H35 119.2 . . ?
C58 C57 H35 119.2 . . ?
C57 C58 C53 119.0(4) . . ?
C57 C58 H36 120.5 . . ?
C53 C58 H36 120.5 . . ?
C56 C59 H93 109.5 . . ?
C56 C59 H94 109.5 . . ?
H93 C59 H94 109.5 . . ?
C56 C59 H95 109.5 . . ?
H93 C59 H95 109.5 . . ?
H94 C59 H95 109.5 . . ?
O8 S4 O7 117.85(16) . . ?
O8 S4 N4 108.55(16) . . ?
O7 S4 N4 106.22(15) . . ?
O8 S4 C60 109.14(17) . . ?
O7 S4 C60 104.91(16) . . ?
N4 S4 C60 109.99(16) . . ?
S4 O7 Ge2 137.32(15) . . ?
C61 C60 C65 120.2(3) . . ?
C61 C60 S4 120.3(3) . . ?
C65 C60 S4 119.5(3) . . ?
C60 C61 C62 119.7(4) . . ?
C60 C61 H37 120.1 . . ?
C62 C61 H37 120.1 . . ?
C63 C62 C61 121.0(4) . . ?
C63 C62 H38 119.5 . . ?
C61 C62 H38 119.5 . . ?
C62 C63 C64 118.2(4) . . ?
C62 C63 C66 120.6(4) . . ?
C64 C63 C66 121.1(4) . . ?
C65 C64 C63 121.5(4) . . ?
C65 C64 H39 119.2 . . ?
C63 C64 H39 119.2 . . ?
C64 C65 C60 119.3(4) . . ?
C64 C65 H40 120.4 . . ?
C60 C65 H40 120.4 . . ?
C63 C66 H96 109.5 . . ?
C63 C66 H97 109.5 . . ?
H96 C66 H97 109.5 . . ?
C63 C66 H98 109.5 . . ?
H96 C66 H98 109.5 . . ?
H97 C66 H98 109.5 . . ?
C68 C67 C72 118.7(3) . . ?
C68 C67 C47 121.0(3) . . ?
C72 C67 C47 120.3(3) . . ?
C69 C68 C67 119.3(3) . . ?
C69 C68 C73 116.1(3) . . ?
C67 C68 C73 124.4(3) . . ?
C70 C69 C68 122.9(3) . . ?
C70 C69 H41 118.6 . . ?
C68 C69 H41 118.6 . . ?
C69 C70 C71 116.7(3) . . ?
C69 C70 C87 121.5(3) . . ?
C71 C70 C87 121.7(3) . . ?
C70 C71 C72 123.6(3) . . ?
C70 C71 H42 118.2 . . ?
C72 C71 H42 118.2 . . ?
C71 C72 C67 118.6(3) . . ?
C71 C72 C80 117.9(3) . . ?
C67 C72 C80 123.5(3) . . ?
C68 C73 Si6 115.6(2) . . ?
C68 C73 Si5 109.7(2) . . ?
Si6 C73 Si5 115.78(17) . . ?
C68 C73 H43 104.8 . . ?
Si6 C73 H43 104.8 . . ?
Si5 C73 H43 104.8 . . ?
C75 Si5 C76 107.6(2) . . ?
C75 Si5 C74 107.3(2) . . ?
C76 Si5 C74 107.8(2) . . ?
C75 Si5 C73 111.07(17) . . ?
C76 Si5 C73 109.03(19) . . ?
C74 Si5 C73 113.77(19) . . ?
Si5 C74 H99 109.5 . . ?
Si5 C74 H100 109.5 . . ?
H99 C74 H100 109.5 . . ?
Si5 C74 H101 109.5 . . ?
H99 C74 H101 109.5 . . ?
H100 C74 H101 109.5 . . ?
Si5 C75 H102 109.5 . . ?
Si5 C75 H103 109.5 . . ?
H102 C75 H103 109.5 . . ?
Si5 C75 H104 109.5 . . ?
H102 C75 H104 109.5 . . ?
H103 C75 H104 109.5 . . ?
Si5 C76 H105 109.5 . . ?
Si5 C76 H106 109.5 . . ?
H105 C76 H106 109.5 . . ?
Si5 C76 H107 109.5 . . ?
H105 C76 H107 109.5 . . ?
H106 C76 H107 109.5 . . ?
C77 Si6 C78 106.9(2) . . ?
C77 Si6 C79 107.6(2) . . ?
C78 Si6 C79 109.34(19) . . ?
C77 Si6 C73 110.35(17) . . ?
C78 Si6 C73 108.91(18) . . ?
C79 Si6 C73 113.52(18) . . ?
Si6 C77 H108 109.5 . . ?
Si6 C77 H109 109.5 . . ?
H108 C77 H109 109.5 . . ?
Si6 C77 H110 109.5 . . ?
H108 C77 H110 109.5 . . ?
H109 C77 H110 109.5 . . ?
Si6 C78 H111 109.5 . . ?
Si6 C78 H112 109.5 . . ?
H111 C78 H112 109.5 . . ?
Si6 C78 H113 109.5 . . ?
H111 C78 H113 109.5 . . ?
H112 C78 H113 109.5 . . ?
Si6 C79 H114 109.5 . . ?
Si6 C79 H115 109.5 . . ?
H114 C79 H115 109.5 . . ?
Si6 C79 H116 109.5 . . ?
H114 C79 H116 109.5 . . ?
H115 C79 H116 109.5 . . ?
C72 C80 Si8 115.1(2) . . ?
C72 C80 Si7 113.2(2) . . ?
Si8 C80 Si7 115.03(17) . . ?
C72 C80 H44 103.9 . . ?
Si8 C80 H44 103.9 . . ?
Si7 C80 H44 103.9 . . ?
C83 Si7 C81 113.4(2) . . ?
C83 Si7 C82 105.82(18) . . ?
C81 Si7 C82 105.0(2) . . ?
C83 Si7 C80 107.09(18) . . ?
C81 Si7 C80 110.10(17) . . ?
C82 Si7 C80 115.53(18) . . ?
Si7 C81 H117 109.5 . . ?
Si7 C81 H118 109.5 . . ?
H117 C81 H118 109.5 . . ?
Si7 C81 H119 109.5 . . ?
H117 C81 H119 109.5 . . ?
H118 C81 H119 109.5 . . ?
Si7 C82 H120 109.5 . . ?
Si7 C82 H121 109.5 . . ?
H120 C82 H121 109.5 . . ?
Si7 C82 H122 109.5 . . ?
H120 C82 H122 109.5 . . ?
H121 C82 H122 109.5 . . ?
Si7 C83 H123 109.5 . . ?
Si7 C83 H124 109.5 . . ?
H123 C83 H124 109.5 . . ?
Si7 C83 H125 109.5 . . ?
H123 C83 H125 109.5 . . ?
H124 C83 H125 109.5 . . ?
C84 Si8 C86 110.50(19) . . ?
C84 Si8 C85 105.43(19) . . ?
C86 Si8 C85 106.81(19) . . ?
C84 Si8 C80 109.80(16) . . ?
C86 Si8 C80 108.27(18) . . ?
C85 Si8 C80 115.95(17) . . ?
Si8 C84 H126 109.5 . . ?
Si8 C84 H127 109.5 . . ?
H126 C84 H127 109.5 . . ?
Si8 C84 H128 109.5 . . ?
H126 C84 H128 109.5 . . ?
H127 C84 H128 109.5 . . ?
Si8 C85 H129 109.5 . . ?
Si8 C85 H130 109.5 . . ?
H129 C85 H130 109.5 . . ?
Si8 C85 H131 109.5 . . ?
H129 C85 H131 109.5 . . ?
H130 C85 H131 109.5 . . ?
Si8 C86 H132 109.5 . . ?
Si8 C86 H133 109.5 . . ?
H132 C86 H133 109.5 . . ?
Si8 C86 H134 109.5 . . ?
H132 C86 H134 109.5 . . ?
H133 C86 H134 109.5 . . ?
C91 C87 C92 117.1(9) . . ?
C91 C87 C70 112.8(5) . . ?
C92 C87 C70 104.1(6) . . ?
C89 C87 C70 115.3(4) . . ?
C89 C87 C90 108.7(6) . . ?
C70 C87 C90 110.4(4) . . ?
C91 C87 C93 110.1(8) . . ?
C92 C87 C93 103.7(11) . . ?
C70 C87 C93 108.4(6) . . ?
C89 C87 C88 106.1(5) . . ?
C70 C87 C88 110.4(4) . . ?
C90 C87 C88 105.4(6) . . ?
C87 C88 H135 109.5 . . ?
C87 C88 H136 109.5 . . ?
H135 C88 H136 109.5 . . ?
C87 C88 H137 109.5 . . ?
H135 C88 H137 109.5 . . ?
H136 C88 H137 109.5 . . ?
C87 C89 H138 109.5 . . ?
C87 C89 H139 109.5 . . ?
H138 C89 H139 109.5 . . ?
C87 C89 H140 109.5 . . ?
H138 C89 H140 109.5 . . ?
H139 C89 H140 109.5 . . ?
C87 C90 H141 109.5 . . ?
C87 C90 H142 109.5 . . ?
H141 C90 H142 109.5 . . ?
C87 C90 H143 109.5 . . ?
H141 C90 H143 109.5 . . ?
H142 C90 H143 109.5 . . ?
C87 C91 H144 109.5 . . ?
C87 C91 H145 109.5 . . ?
H144 C91 H145 109.5 . . ?
C87 C91 H146 109.5 . . ?
H144 C91 H146 109.5 . . ?
H145 C91 H146 109.5 . . ?
C87 C92 H147 109.5 . . ?
C87 C92 H148 109.5 . . ?
H147 C92 H148 109.5 . . ?
C87 C92 H149 109.5 . . ?
H147 C92 H149 109.5 . . ?
H148 C92 H149 109.5 . . ?
C87 C93 H150 109.5 . . ?
C87 C93 H151 109.5 . . ?
H150 C93 H151 109.5 . . ?
C87 C93 H152 109.5 . . ?
H150 C93 H152 109.5 . . ?
H151 C93 H152 109.5 . . ?
C99 C94 C95 123.5(16) . . ?
C99 C94 H156 118.2 . . ?
C95 C94 H156 118.2 . . ?
C94 C95 C96 116.6(15) . . ?
C94 C95 H157 121.7 . . ?
C96 C95 H157 121.7 . . ?
C97 C96 C95 121.2(13) . . ?
C97 C96 H158 119.4 . . ?
C95 C96 H158 119.4 . . ?
C96 C97 C98 120.5(11) . . ?
C96 C97 H159 119.8 . . ?
C98 C97 H159 119.8 . . ?
C97 C98 C99 118.1(10) . . ?
C97 C98 H160 120.9 . . ?
C99 C98 H160 120.9 . . ?
C94 C99 C98 120.0(13) . . ?
C94 C99 H161 120.0 . . ?
C98 C99 H161 120.0 . . ?

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
C7 C1 C2 C22 173.2(3) . . . . ?
Ge1 C1 C2 C22 -13.6(4) . . . . ?
C7 C1 C2 C3 -0.9(5) . . . . ?
Ge1 C1 C2 C3 172.3(2) . . . . ?
C1 C2 C3 N1 -33.1(4) . . . . ?
C22 C2 C3 N1 152.4(3) . . . . ?
C2 C3 N1 C4 -61.5(3) . . . . ?
C2 C3 N1 S1 157.2(2) . . . . ?
C3 N1 C4 C5 146.7(3) . . . . ?
S1 N1 C4 C5 -73.2(3) . . . . ?
N1 C4 C5 C6 -40.6(4) . . . . ?
C4 C5 C6 N2 -48.1(4) . . . . ?
C5 C6 N2 C7 99.1(3) . . . . ?
C5 C6 N2 S2 -98.2(3) . . . . ?
C6 N2 C7 C1 -122.8(3) . . . . ?
S2 N2 C7 C1 74.7(3) . . . . ?
C2 C1 C7 N2 96.5(4) . . . . ?
Ge1 C1 C7 N2 -76.8(3) . . . . ?
C4 N1 S1 O1 169.0(2) . . . . ?
C3 N1 S1 O1 -50.5(2) . . . . ?
C4 N1 S1 O2 40.0(3) . . . . ?
C3 N1 S1 O2 -179.5(2) . . . . ?
C4 N1 S1 C8 -75.2(3) . . . . ?
C3 N1 S1 C8 65.2(2) . . . . ?
O1 S1 C8 C9 28.4(3) . . . . ?
O2 S1 C8 C9 159.9(3) . . . . ?
N1 S1 C8 C9 -86.1(3) . . . . ?
O1 S1 C8 C13 -153.8(3) . . . . ?
O2 S1 C8 C13 -22.3(3) . . . . ?
N1 S1 C8 C13 91.8(3) . . . . ?
C13 C8 C9 C10 -2.2(5) . . . . ?
S1 C8 C9 C10 175.6(3) . . . . ?
C8 C9 C10 C11 0.2(6) . . . . ?
C9 C10 C11 C12 2.1(6) . . . . ?
C9 C10 C11 C14 -178.5(4) . . . . ?
C10 C11 C12 C13 -2.6(6) . . . . ?
C14 C11 C12 C13 178.0(4) . . . . ?
C11 C12 C13 C8 0.7(6) . . . . ?
C9 C8 C13 C12 1.8(5) . . . . ?
S1 C8 C13 C12 -176.0(3) . . . . ?
C7 N2 S2 O4 -156.7(2) . . . . ?
C6 N2 S2 O4 40.8(3) . . . . ?
C7 N2 S2 O3 -28.9(3) . . . . ?
C6 N2 S2 O3 168.5(2) . . . . ?
C7 N2 S2 C15 85.0(3) . . . . ?
C6 N2 S2 C15 -77.5(3) . . . . ?
O4 S2 O3 Ge1 112.8(2) . . . . ?
N2 S2 O3 Ge1 -8.9(3) . . . . ?
C15 S2 O3 Ge1 -126.9(2) . . . . ?
O4 S2 C15 C20 -11.0(4) . . . . ?
O3 S2 C15 C20 -138.1(3) . . . . ?
N2 S2 C15 C20 107.9(3) . . . . ?
O4 S2 C15 C16 166.6(3) . . . . ?
O3 S2 C15 C16 39.6(4) . . . . ?
N2 S2 C15 C16 -74.4(3) . . . . ?
C20 C15 C16 C17 0.1(6) . . . . ?
S2 C15 C16 C17 -177.5(3) . . . . ?
C15 C16 C17 C18 0.9(7) . . . . ?
C16 C17 C18 C19 -1.7(7) . . . . ?
C16 C17 C18 C21 176.6(4) . . . . ?
C17 C18 C19 C20 1.5(7) . . . . ?
C21 C18 C19 C20 -176.8(4) . . . . ?
C16 C15 C20 C19 -0.3(6) . . . . ?
S2 C15 C20 C19 177.3(3) . . . . ?
C18 C19 C20 C15 -0.6(7) . . . . ?
C1 C2 C22 C27 113.1(3) . . . . ?
C3 C2 C22 C27 -72.2(4) . . . . ?
C1 C2 C22 C23 -69.8(4) . . . . ?
C3 C2 C22 C23 104.9(3) . . . . ?
C27 C22 C23 C24 -0.5(5) . . . . ?
C2 C22 C23 C24 -177.6(3) . . . . ?
C27 C22 C23 C28 175.3(3) . . . . ?
C2 C22 C23 C28 -1.9(5) . . . . ?
C22 C23 C24 C25 -1.7(5) . . . . ?
C28 C23 C24 C25 -177.7(3) . . . . ?
C23 C24 C25 C26 0.7(5) . . . . ?
C23 C24 C25 C42 175.5(3) . . . . ?
C24 C25 C26 C27 2.6(5) . . . . ?
C42 C25 C26 C27 -172.3(3) . . . . ?
C25 C26 C27 C22 -4.7(5) . . . . ?
C25 C26 C27 C35 171.2(3) . . . . ?
C23 C22 C27 C26 3.5(5) . . . . ?
C2 C22 C27 C26 -179.4(3) . . . . ?
C23 C22 C27 C35 -172.1(3) . . . . ?
C2 C22 C27 C35 5.1(5) . . . . ?
C24 C23 C28 Si2 -41.5(4) . . . . ?
C22 C23 C28 Si2 142.7(3) . . . . ?
C24 C23 C28 Si1 93.3(3) . . . . ?
C22 C23 C28 Si1 -82.5(3) . . . . ?
C26 C27 C35 Si4 75.6(3) . . . . ?
C22 C27 C35 Si4 -108.8(3) . . . . ?
C26 C27 C35 Si3 -58.0(3) . . . . ?
C22 C27 C35 Si3 117.7(3) . . . . ?
C27 C35 Si4 C39 61.8(3) . . . . ?
Si3 C35 Si4 C39 -167.4(2) . . . . ?
C27 C35 Si4 C41 -59.2(3) . . . . ?
Si3 C35 Si4 C41 71.6(2) . . . . ?
C27 C35 Si4 C40 178.7(2) . . . . ?
Si3 C35 Si4 C40 -50.5(2) . . . . ?
C26 C25 C42 C45 -166.2(5) . . . . ?
C24 C25 C42 C45 19.2(6) . . . . ?
C26 C25 C42 C44 -39.9(6) . . . . ?
C24 C25 C42 C44 145.5(5) . . . . ?
C26 C25 C42 C43 71.2(6) . . . . ?
C24 C25 C42 C43 -103.4(5) . . . . ?
C52 C46 C47 C67 172.3(3) . . . . ?
Ge2 C46 C47 C67 -14.1(4) . . . . ?
C52 C46 C47 C48 -2.0(5) . . . . ?
Ge2 C46 C47 C48 171.5(2) . . . . ?
C46 C47 C48 N3 -30.3(5) . . . . ?
C67 C47 C48 N3 155.1(3) . . . . ?
C47 C48 N3 C49 -63.1(4) . . . . ?
C47 C48 N3 S3 156.9(2) . . . . ?
C48 N3 C49 C50 148.1(3) . . . . ?
S3 N3 C49 C50 -73.4(3) . . . . ?
N3 C49 C50 C51 -43.0(4) . . . . ?
C49 C50 C51 N4 -46.1(4) . . . . ?
C50 C51 N4 C52 98.4(4) . . . . ?
C50 C51 N4 S4 -104.4(3) . . . . ?
C51 N4 C52 C46 -123.0(3) . . . . ?
S4 N4 C52 C46 79.2(3) . . . . ?
C47 C46 C52 N4 96.4(4) . . . . ?
Ge2 C46 C52 N4 -77.3(3) . . . . ?
C48 N3 S3 O5 -48.7(3) . . . . ?
C49 N3 S3 O5 172.8(2) . . . . ?
C48 N3 S3 O6 -178.1(2) . . . . ?
C49 N3 S3 O6 43.3(3) . . . . ?
C48 N3 S3 C53 66.5(3) . . . . ?
C49 N3 S3 C53 -72.1(3) . . . . ?
O5 S3 C53 C54 29.8(3) . . . . ?
O6 S3 C53 C54 161.2(3) . . . . ?
N3 S3 C53 C54 -84.4(3) . . . . ?
O5 S3 C53 C58 -152.3(3) . . . . ?
O6 S3 C53 C58 -20.9(3) . . . . ?
N3 S3 C53 C58 93.5(3) . . . . ?
C58 C53 C54 C55 -0.3(5) . . . . ?
S3 C53 C54 C55 177.6(3) . . . . ?
C53 C54 C55 C56 0.2(6) . . . . ?
C54 C55 C56 C57 0.3(6) . . . . ?
C54 C55 C56 C59 -178.4(4) . . . . ?
C55 C56 C57 C58 -0.7(6) . . . . ?
C59 C56 C57 C58 178.0(4) . . . . ?
C56 C57 C58 C53 0.5(6) . . . . ?
C54 C53 C58 C57 0.0(6) . . . . ?
S3 C53 C58 C57 -178.0(3) . . . . ?
C52 N4 S4 O8 -168.0(2) . . . . ?
C51 N4 S4 O8 34.5(3) . . . . ?
C52 N4 S4 O7 -40.4(3) . . . . ?
C51 N4 S4 O7 162.1(2) . . . . ?
C52 N4 S4 C60 72.7(3) . . . . ?
C51 N4 S4 C60 -84.9(3) . . . . ?
O8 S4 O7 Ge2 130.8(2) . . . . ?
N4 S4 O7 Ge2 8.9(3) . . . . ?
C60 S4 O7 Ge2 -107.6(2) . . . . ?
O8 S4 C60 C61 126.2(3) . . . . ?
O7 S4 C60 C61 -1.0(4) . . . . ?
N4 S4 C60 C61 -114.8(3) . . . . ?
O8 S4 C60 C65 -53.2(3) . . . . ?
O7 S4 C60 C65 179.6(3) . . . . ?
N4 S4 C60 C65 65.7(3) . . . . ?
C65 C60 C61 C62 -0.1(6) . . . . ?
S4 C60 C61 C62 -179.5(3) . . . . ?
C60 C61 C62 C63 0.3(7) . . . . ?
C61 C62 C63 C64 -0.4(7) . . . . ?
C61 C62 C63 C66 -180.0(5) . . . . ?
C62 C63 C64 C65 0.2(7) . . . . ?
C66 C63 C64 C65 179.8(4) . . . . ?
C63 C64 C65 C60 0.1(7) . . . . ?
C61 C60 C65 C64 -0.1(6) . . . . ?
S4 C60 C65 C64 179.3(3) . . . . ?
C46 C47 C67 C68 111.9(4) . . . . ?
C48 C47 C67 C68 -73.1(4) . . . . ?
C46 C47 C67 C72 -71.1(4) . . . . ?
C48 C47 C67 C72 103.9(3) . . . . ?
C72 C67 C68 C69 4.0(5) . . . . ?
C47 C67 C68 C69 -178.9(3) . . . . ?
C72 C67 C68 C73 -172.0(3) . . . . ?
C47 C67 C68 C73 5.0(5) . . . . ?
C67 C68 C69 C70 -5.3(5) . . . . ?
C73 C68 C69 C70 171.1(3) . . . . ?
C68 C69 C70 C71 2.9(5) . . . . ?
C68 C69 C70 C87 -175.6(3) . . . . ?
C69 C70 C71 C72 0.6(5) . . . . ?
C87 C70 C71 C72 179.1(3) . . . . ?
C70 C71 C72 C67 -1.6(5) . . . . ?
C70 C71 C72 C80 -178.3(3) . . . . ?
C68 C67 C72 C71 -0.7(5) . . . . ?
C47 C67 C72 C71 -177.8(3) . . . . ?
C68 C67 C72 C80 175.7(3) . . . . ?
C47 C67 C72 C80 -1.3(5) . . . . ?
C69 C68 C73 Si6 73.9(4) . . . . ?
C67 C68 C73 Si6 -110.0(3) . . . . ?
C69 C68 C73 Si5 -59.3(4) . . . . ?
C67 C68 C73 Si5 116.9(3) . . . . ?
C68 C73 Si6 C77 63.3(3) . . . . ?
Si5 C73 Si6 C77 -166.5(2) . . . . ?
C68 C73 Si6 C78 -179.6(3) . . . . ?
Si5 C73 Si6 C78 -49.4(2) . . . . ?
C68 C73 Si6 C79 -57.5(3) . . . . ?
Si5 C73 Si6 C79 72.7(2) . . . . ?
C71 C72 C80 Si8 -39.8(4) . . . . ?
C67 C72 C80 Si8 143.7(3) . . . . ?
C71 C72 C80 Si7 95.4(3) . . . . ?
C67 C72 C80 Si7 -81.1(4) . . . . ?
C69 C70 C87 C91 -161.5(7) . . . . ?
C71 C70 C87 C91 20.0(8) . . . . ?
C69 C70 C87 C92 70.5(10) . . . . ?
C71 C70 C87 C92 -107.9(9) . . . . ?
C69 C70 C87 C89 10.0(7) . . . . ?
C71 C70 C87 C89 -168.5(6) . . . . ?
C69 C70 C87 C90 -113.7(6) . . . . ?
C71 C70 C87 C90 67.9(6) . . . . ?
C69 C70 C87 C93 -39.4(10) . . . . ?
C71 C70 C87 C93 142.2(9) . . . . ?
C69 C70 C87 C88 130.2(5) . . . . ?
C71 C70 C87 C88 -48.3(5) . . . . ?
C99 C94 C95 C96 2(2) . . . . ?
C94 C95 C96 C97 -1(2) . . . . ?
C95 C96 C97 C98 0.5(16) . . . . ?
C96 C97 C98 C99 -0.9(11) . . . . ?
C95 C94 C99 C98 -2.5(18) . . . . ?
C97 C98 C99 C94 1.9(12) . . . . ?

_refine_diff_density_max         1.205
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.089

