# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_ww78
_database_code_depnum_ccdc_archive 'CCDC 2170123'
loop_
_audit_author_name
_audit_author_address
'Mark Schmidtmann'
;IfC CvO University Oldenburg
Germany
;
_audit_update_record             
;
2022-05-03 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     GeClC4(CH3)2(Si(CH3)3)2(C11H15)
_chemical_formula_sum            'C23 H39 Cl Ge Si2'
_chemical_formula_weight         479.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   9.4215(5)
_cell_length_b                   14.7924(9)
_cell_length_c                   18.9999(11)
_cell_angle_alpha                85.790(3)
_cell_angle_beta                 81.068(2)
_cell_angle_gamma                78.673(2)
_cell_volume                     2562.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9760
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      34.95

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.400
_shelx_estimated_absorpt_T_min   0.839
_shelx_estimated_absorpt_T_max   0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9382
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58093
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.405
_diffrn_reflns_theta_max         34.971
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             22313
_reflns_number_gt                18266
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+0.5500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22313
_refine_ls_number_parameters     571
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0789
_refine_ls_wR_factor_gt          0.0740
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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 0.34539(2) 0.70415(2) 0.24189(2) 0.02031(3) Uani 1 1 d . . . . .
Cl1 Cl 0.45546(3) 0.80829(2) 0.27649(2) 0.02952(6) Uani 1 1 d . . . . .
Si1 Si 0.33855(4) 0.59700(2) 0.40427(2) 0.02785(7) Uani 1 1 d . . . . .
Si2 Si 0.15196(4) 0.83910(3) 0.12492(2) 0.02784(7) Uani 1 1 d . . . . .
C1 C 0.24374(12) 0.66516(8) 0.33272(6) 0.0214(2) Uani 1 1 d . . . . .
C2 C 0.10271(12) 0.70793(8) 0.33366(6) 0.02033(19) Uani 1 1 d . . . . .
C3 C 0.06087(11) 0.76600(9) 0.26841(6) 0.0220(2) Uani 1 1 d . . . . .
C4 C 0.16605(12) 0.77527(9) 0.21257(6) 0.0242(2) Uani 1 1 d . . . . .
C5 C -0.01537(13) 0.70225(9) 0.39639(7) 0.0265(2) Uani 1 1 d . . . . .
H5A H -0.061328 0.764642 0.411068 0.040 Uiso 1 1 calc R U . . .
H5B H 0.027791 0.667095 0.436125 0.040 Uiso 1 1 calc R U . . .
H5C H -0.089281 0.671319 0.382724 0.040 Uiso 1 1 calc R U . . .
C6 C -0.09757(12) 0.81243(11) 0.26984(7) 0.0301(3) Uani 1 1 d . . . . .
H6A H -0.122205 0.860690 0.304758 0.045 Uiso 1 1 calc R U . . .
H6B H -0.160417 0.766595 0.283201 0.045 Uiso 1 1 calc R U . . .
H6C H -0.112749 0.840075 0.222475 0.045 Uiso 1 1 calc R U . . .
C7 C 0.52767(17) 0.54706(14) 0.36246(12) 0.0554(5) Uani 1 1 d . . . . .
H7A H 0.522801 0.507778 0.323881 0.083 Uiso 1 1 calc R U . . .
H7B H 0.580714 0.510091 0.398456 0.083 Uiso 1 1 calc R U . . .
H7C H 0.578844 0.597073 0.343076 0.083 Uiso 1 1 calc R U . . .
C8 C 0.24977(18) 0.49923(10) 0.44333(9) 0.0391(3) Uani 1 1 d . . . . .
H8A H 0.149747 0.523279 0.465614 0.059 Uiso 1 1 calc R U . . .
H8B H 0.305697 0.464843 0.479346 0.059 Uiso 1 1 calc R U . . .
H8C H 0.247134 0.458125 0.405575 0.059 Uiso 1 1 calc R U . . .
C9 C 0.3486(2) 0.67488(11) 0.47538(10) 0.0471(4) Uani 1 1 d . . . . .
H9A H 0.399673 0.724341 0.454485 0.071 Uiso 1 1 calc R U . . .
H9B H 0.402073 0.639490 0.511891 0.071 Uiso 1 1 calc R U . . .
H9C H 0.249467 0.701763 0.497151 0.071 Uiso 1 1 calc R U . . .
C10 C 0.34040(17) 0.82485(17) 0.07346(8) 0.0530(5) Uani 1 1 d . . . . .
H10A H 0.407446 0.840769 0.103115 0.079 Uiso 1 1 calc R U . . .
H10B H 0.339356 0.865682 0.030448 0.079 Uiso 1 1 calc R U . . .
H10C H 0.373143 0.760643 0.059848 0.079 Uiso 1 1 calc R U . . .
C11 C 0.03462(15) 0.78989(11) 0.07269(7) 0.0333(3) Uani 1 1 d . . . . .
H11A H 0.041504 0.817787 0.024169 0.050 Uiso 1 1 calc R U . . .
H11B H -0.067240 0.803137 0.095828 0.050 Uiso 1 1 calc R U . . .
H11C H 0.068119 0.722951 0.070701 0.050 Uiso 1 1 calc R U . . .
C12 C 0.0785(2) 0.96514(12) 0.13387(8) 0.0455(4) Uani 1 1 d . . . . .
H12A H -0.013935 0.973884 0.166586 0.068 Uiso 1 1 calc R U . . .
H12B H 0.061478 0.993863 0.087016 0.068 Uiso 1 1 calc R U . . .
H12C H 0.149245 0.993830 0.152693 0.068 Uiso 1 1 calc R U . . .
C13 C 0.46953(12) 0.61454(9) 0.17617(7) 0.0271(2) Uani 1 1 d . . . . .
C14A C 0.6206(5) 0.6130(3) 0.15453(19) 0.0188(6) Uani 0.5 1 d . . P A 1
C14B C 0.6075(5) 0.6246(4) 0.1344(2) 0.0208(7) Uani 0.5 1 d . . P A 2
C15 C 0.68955(12) 0.55250(8) 0.09658(7) 0.0252(2) Uani 1 1 d . . . . .
C16 C 0.62445(12) 0.48046(8) 0.08114(6) 0.0210(2) Uani 1 1 d . . . . .
C17 C 0.48046(12) 0.47625(7) 0.11204(6) 0.01882(18) Uani 1 1 d . . . . .
C18 C 0.40257(11) 0.54376(7) 0.15911(6) 0.01864(18) Uani 1 1 d . . . . .
C19A C 0.7040(3) 0.6780(2) 0.17947(18) 0.0295(5) Uani 0.5 1 d . . P A 1
H19A H 0.686429 0.737118 0.152381 0.044 Uiso 0.5 1 calc R U P A 1
H19B H 0.808755 0.651541 0.172021 0.044 Uiso 0.5 1 calc R U P A 1
H19C H 0.671335 0.687875 0.230328 0.044 Uiso 0.5 1 calc R U P A 1
C19B C 0.6765(3) 0.7076(2) 0.14002(19) 0.0356(6) Uani 0.5 1 d . . P A 2
H19D H 0.599720 0.760916 0.153545 0.053 Uiso 0.5 1 calc R U P A 2
H19E H 0.732383 0.721355 0.093848 0.053 Uiso 0.5 1 calc R U P A 2
H19F H 0.742189 0.694107 0.176271 0.053 Uiso 0.5 1 calc R U P A 2
C20 C 0.84292(13) 0.55926(10) 0.06156(8) 0.0326(3) Uani 1 1 d . . . . .
H20A H 0.913657 0.512467 0.083535 0.049 Uiso 1 1 calc R U . . .
H20B H 0.861783 0.620771 0.067933 0.049 Uiso 1 1 calc R U . . .
H20C H 0.852669 0.548937 0.010530 0.049 Uiso 1 1 calc R U . . .
C21 C 0.70823(14) 0.40703(8) 0.03100(6) 0.0267(2) Uani 1 1 d . . . . .
H21A H 0.664728 0.413312 -0.013139 0.040 Uiso 1 1 calc R U . . .
H21B H 0.703647 0.345832 0.053758 0.040 Uiso 1 1 calc R U . . .
H21C H 0.810545 0.414414 0.019940 0.040 Uiso 1 1 calc R U . . .
C22 C 0.40966(14) 0.39964(8) 0.09393(7) 0.0261(2) Uani 1 1 d . . . . .
H22A H 0.429481 0.391879 0.042328 0.039 Uiso 1 1 calc R U . . .
H22B H 0.303790 0.415201 0.108933 0.039 Uiso 1 1 calc R U . . .
H22C H 0.449704 0.342052 0.118741 0.039 Uiso 1 1 calc R U . . .
C23 C 0.24632(12) 0.53798(8) 0.18988(6) 0.0221(2) Uani 1 1 d . . . . .
H23A H 0.208552 0.585764 0.224690 0.033 Uiso 1 1 calc R U . . .
H23B H 0.243365 0.477046 0.213439 0.033 Uiso 1 1 calc R U . . .
H23C H 0.185879 0.547398 0.151432 0.033 Uiso 1 1 calc R U . . .
Ge2 Ge 0.28397(2) 0.20902(2) 0.28286(2) 0.01664(3) Uani 1 1 d . . . . .
Cl2 Cl 0.41346(3) 0.31754(2) 0.28427(2) 0.02330(5) Uani 1 1 d . . . . .
Si3A Si -0.0547(7) 0.3363(4) 0.2869(2) 0.0256(5) Uani 0.5 1 d . . P B 1
Si3B Si -0.0559(7) 0.3388(5) 0.3012(2) 0.0284(5) Uani 0.5 1 d . . P B 2
Si4 Si 0.56850(4) 0.08873(2) 0.17872(2) 0.02192(6) Uani 1 1 d . . . . .
C24 C 0.11062(12) 0.26945(9) 0.24241(7) 0.0260(2) Uani 1 1 d . . . . .
C25 C 0.13775(13) 0.24707(10) 0.17336(7) 0.0288(3) Uani 1 1 d . . . . .
C26 C 0.28259(13) 0.18702(9) 0.14599(6) 0.0249(2) Uani 1 1 d . . . . .
C27 C 0.37643(12) 0.15347(8) 0.19307(6) 0.02035(19) Uani 1 1 d . . . . .
C28 C 0.03039(16) 0.27827(14) 0.12114(9) 0.0476(5) Uani 1 1 d . . . . .
H28A H 0.070673 0.319725 0.084103 0.071 Uiso 1 1 calc R U . . .
H28B H -0.062026 0.310951 0.146360 0.071 Uiso 1 1 calc R U . . .
H28C H 0.012852 0.224394 0.099087 0.071 Uiso 1 1 calc R U . . .
C29 C 0.31511(17) 0.17007(12) 0.06733(7) 0.0370(3) Uani 1 1 d . . . . .
H29A H 0.242656 0.137452 0.054231 0.055 Uiso 1 1 calc R U . . .
H29B H 0.413124 0.132488 0.056467 0.055 Uiso 1 1 calc R U . . .
H29C H 0.310678 0.229241 0.040161 0.055 Uiso 1 1 calc R U . . .
C30A C -0.0016(4) 0.3786(3) 0.3675(2) 0.0397(9) Uani 0.5 1 d . . P B 1
H30A H -0.088341 0.414147 0.395311 0.060 Uiso 0.5 1 calc R U P B 1
H30B H 0.070968 0.418067 0.352722 0.060 Uiso 0.5 1 calc R U P B 1
H30C H 0.040325 0.325812 0.396881 0.060 Uiso 0.5 1 calc R U P B 1
C30B C -0.0148(5) 0.3437(4) 0.3928(2) 0.0519(12) Uani 0.5 1 d . . P B 2
H30D H 0.072155 0.371377 0.391033 0.078 Uiso 0.5 1 calc R U P B 2
H30E H 0.003514 0.281133 0.414484 0.078 Uiso 0.5 1 calc R U P B 2
H30F H -0.098175 0.381272 0.421310 0.078 Uiso 0.5 1 calc R U P B 2
C31A C -0.1917(13) 0.2592(10) 0.3119(6) 0.0443(19) Uani 0.5 1 d . . P B 1
H31A H -0.154257 0.209493 0.345010 0.066 Uiso 0.5 1 calc R U P B 1
H31B H -0.208841 0.232622 0.268914 0.066 Uiso 0.5 1 calc R U P B 1
H31C H -0.283782 0.295122 0.334837 0.066 Uiso 0.5 1 calc R U P B 1
C31B C -0.2108(12) 0.2785(10) 0.3106(6) 0.054(3) Uani 0.5 1 d . . P B 2
H31D H -0.177169 0.212821 0.321792 0.080 Uiso 0.5 1 calc R U P B 2
H31E H -0.252172 0.285762 0.265791 0.080 Uiso 0.5 1 calc R U P B 2
H31F H -0.285832 0.304821 0.349118 0.080 Uiso 0.5 1 calc R U P B 2
C32A C -0.1302(8) 0.4415(6) 0.2340(3) 0.0591(18) Uani 0.5 1 d . . P B 1
H32A H -0.185936 0.488529 0.266469 0.089 Uiso 0.5 1 calc R U P B 1
H32B H -0.194619 0.425349 0.202988 0.089 Uiso 0.5 1 calc R U P B 1
H32C H -0.049593 0.465690 0.204702 0.089 Uiso 0.5 1 calc R U P B 1
C32B C -0.1057(8) 0.4575(6) 0.2636(4) 0.082(3) Uani 0.5 1 d . . P B 2
H32D H -0.018568 0.485810 0.253958 0.123 Uiso 0.5 1 calc R U P B 2
H32E H -0.179565 0.493884 0.297847 0.123 Uiso 0.5 1 calc R U P B 2
H32F H -0.145423 0.455762 0.219138 0.123 Uiso 0.5 1 calc R U P B 2
C33 C 0.62194(15) 0.05104(10) 0.26832(7) 0.0317(3) Uani 1 1 d . . . . .
H33A H 0.607352 0.104918 0.297539 0.048 Uiso 1 1 calc R U . . .
H33B H 0.725156 0.020904 0.262891 0.048 Uiso 1 1 calc R U . . .
H33C H 0.561375 0.007499 0.291620 0.048 Uiso 1 1 calc R U . . .
C34 C 0.5946(2) -0.01655(10) 0.12593(9) 0.0445(4) Uani 1 1 d . . . . .
H34A H 0.531839 -0.058345 0.150087 0.067 Uiso 1 1 calc R U . . .
H34B H 0.697164 -0.047913 0.121802 0.067 Uiso 1 1 calc R U . . .
H34C H 0.568567 0.001399 0.078229 0.067 Uiso 1 1 calc R U . . .
C35 C 0.69032(14) 0.16749(9) 0.13331(7) 0.0293(2) Uani 1 1 d . . . . .
H35A H 0.667054 0.184442 0.085002 0.044 Uiso 1 1 calc R U . . .
H35B H 0.792634 0.136051 0.130696 0.044 Uiso 1 1 calc R U . . .
H35C H 0.675184 0.223310 0.160402 0.044 Uiso 1 1 calc R U . . .
C36 C 0.26404(12) 0.13323(7) 0.37192(5) 0.01820(18) Uani 1 1 d . . . . .
C37 C 0.31027(12) 0.15022(8) 0.43603(6) 0.01976(19) Uani 1 1 d . . . . .
C38 C 0.30736(12) 0.08378(8) 0.49284(6) 0.02056(19) Uani 1 1 d . . . . .
C39 C 0.24639(13) 0.00572(8) 0.48834(6) 0.0229(2) Uani 1 1 d . . . . .
C40 C 0.19205(12) -0.00864(8) 0.42647(6) 0.0214(2) Uani 1 1 d . . . . .
C41 C 0.20363(12) 0.05434(7) 0.36743(6) 0.01886(18) Uani 1 1 d . . . . .
C42 C 0.35814(15) 0.23932(9) 0.44665(7) 0.0286(2) Uani 1 1 d . . . . .
H42A H 0.330752 0.255204 0.496745 0.043 Uiso 1 1 calc R U . . .
H42B H 0.310231 0.288806 0.416335 0.043 Uiso 1 1 calc R U . . .
H42C H 0.464504 0.231759 0.433766 0.043 Uiso 1 1 calc R U . . .
C43 C 0.37305(15) 0.09637(10) 0.55862(6) 0.0297(3) Uani 1 1 d . . . . .
H43A H 0.296003 0.126506 0.594771 0.045 Uiso 1 1 calc R U . . .
H43B H 0.447720 0.134783 0.545869 0.045 Uiso 1 1 calc R U . . .
H43C H 0.417866 0.035963 0.577729 0.045 Uiso 1 1 calc R U . . .
C44 C 0.23798(18) -0.06385(10) 0.55091(7) 0.0366(3) Uani 1 1 d . . . . .
H44A H 0.324201 -0.113430 0.544798 0.055 Uiso 1 1 calc R U . . .
H44B H 0.149380 -0.089918 0.553092 0.055 Uiso 1 1 calc R U . . .
H44C H 0.234909 -0.033155 0.595254 0.055 Uiso 1 1 calc R U . . .
C45 C 0.12476(15) -0.09211(8) 0.42136(7) 0.0287(2) Uani 1 1 d . . . . .
H45A H 0.202105 -0.144697 0.406630 0.043 Uiso 1 1 calc R U . . .
H45B H 0.056809 -0.078803 0.386147 0.043 Uiso 1 1 calc R U . . .
H45C H 0.071696 -0.107001 0.467987 0.043 Uiso 1 1 calc R U . . .
C46 C 0.14771(14) 0.03468(8) 0.30064(6) 0.0243(2) Uani 1 1 d . . . . .
H46A H 0.161607 0.083777 0.264154 0.036 Uiso 1 1 calc R U . . .
H46B H 0.043398 0.032191 0.311784 0.036 Uiso 1 1 calc R U . . .
H46C H 0.201933 -0.024654 0.282759 0.036 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 C4 1.9442(12) . ?
Ge1 C1 1.9458(12) . ?
Ge1 C13 1.9658(12) . ?
Ge1 Cl1 2.2066(3) . ?
Si1 C8 1.8618(15) . ?
Si1 C9 1.8636(17) . ?
Si1 C7 1.8658(17) . ?
Si1 C1 1.8667(12) . ?
Si2 C4 1.8631(13) . ?
Si2 C12 1.8675(18) . ?
Si2 C10 1.8699(15) . ?
Si2 C11 1.8708(13) . ?
C1 C2 1.3528(15) . ?
C2 C5 1.5085(16) . ?
C2 C3 1.5141(16) . ?
C3 C4 1.3535(16) . ?
C3 C6 1.5127(16) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
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 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.4044(16) . ?
C13 C14A 1.415(5) . ?
C13 C14B 1.442(5) . ?
C14A C15 1.459(5) . ?
C14A C19A 1.498(5) . ?
C14B C15 1.367(5) . ?
C14B C19B 1.515(6) . ?
C15 C16 1.3986(17) . ?
C15 C20 1.5130(16) . ?
C16 C17 1.4034(16) . ?
C16 C21 1.5139(16) . ?
C17 C18 1.4053(15) . ?
C17 C22 1.5076(16) . ?
C18 C23 1.5136(15) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
Ge2 C24 1.9423(11) . ?
Ge2 C27 1.9515(11) . ?
Ge2 C36 1.9649(10) . ?
Ge2 Cl2 2.2026(3) . ?
Si3A C24 1.796(6) . ?
Si3A C30A 1.868(6) . ?
Si3A C32A 1.869(8) . ?
Si3A C31A 1.872(12) . ?
Si3B C31B 1.834(11) . ?
Si3B C32B 1.846(9) . ?
Si3B C30B 1.850(6) . ?
Si3B C24 1.938(6) . ?
Si4 C27 1.8629(12) . ?
Si4 C33 1.8653(13) . ?
Si4 C35 1.8680(13) . ?
Si4 C34 1.8693(15) . ?
C24 C25 1.3500(19) . ?
C25 C28 1.5105(17) . ?
C25 C26 1.514(2) . ?
C26 C27 1.3550(15) . ?
C26 C29 1.5076(17) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
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 C41 1.4085(15) . ?
C36 C37 1.4103(15) . ?
C37 C38 1.4062(15) . ?
C37 C42 1.5108(17) . ?
C38 C39 1.4004(18) . ?
C38 C43 1.5163(16) . ?
C39 C40 1.3984(17) . ?
C39 C44 1.5172(16) . ?
C40 C41 1.4093(15) . ?
C40 C45 1.5100(17) . ?
C41 C46 1.5149(16) . ?
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 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 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
C4 Ge1 C1 92.57(5) . . ?
C4 Ge1 C13 118.26(5) . . ?
C1 Ge1 C13 121.70(5) . . ?
C4 Ge1 Cl1 104.43(4) . . ?
C1 Ge1 Cl1 100.83(4) . . ?
C13 Ge1 Cl1 115.29(4) . . ?
C8 Si1 C9 110.31(8) . . ?
C8 Si1 C7 107.49(8) . . ?
C9 Si1 C7 109.21(10) . . ?
C8 Si1 C1 113.02(6) . . ?
C9 Si1 C1 109.57(6) . . ?
C7 Si1 C1 107.12(7) . . ?
C4 Si2 C12 112.86(6) . . ?
C4 Si2 C10 107.50(7) . . ?
C12 Si2 C10 108.26(10) . . ?
C4 Si2 C11 111.06(6) . . ?
C12 Si2 C11 108.94(8) . . ?
C10 Si2 C11 108.07(7) . . ?
C2 C1 Si1 130.58(9) . . ?
C2 C1 Ge1 105.21(8) . . ?
Si1 C1 Ge1 123.65(6) . . ?
C1 C2 C5 123.83(11) . . ?
C1 C2 C3 118.28(10) . . ?
C5 C2 C3 117.89(9) . . ?
C4 C3 C6 123.28(11) . . ?
C4 C3 C2 119.01(10) . . ?
C6 C3 C2 117.70(10) . . ?
C3 C4 Si2 129.98(9) . . ?
C3 C4 Ge1 104.86(8) . . ?
Si2 C4 Ge1 125.16(6) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14A 121.2(2) . . ?
C18 C13 C14B 117.5(2) . . ?
C18 C13 Ge1 115.06(8) . . ?
C14A C13 Ge1 123.2(2) . . ?
C14B C13 Ge1 126.3(2) . . ?
C13 C14A C15 115.5(3) . . ?
C13 C14A C19A 124.2(3) . . ?
C15 C14A C19A 119.7(3) . . ?
C15 C14B C13 119.8(4) . . ?
C15 C14B C19B 117.8(4) . . ?
C13 C14B C19B 121.7(4) . . ?
C14B C15 C16 119.9(2) . . ?
C16 C15 C14A 120.4(2) . . ?
C14B C15 C20 119.1(2) . . ?
C16 C15 C20 120.21(11) . . ?
C14A C15 C20 118.7(2) . . ?
C15 C16 C17 119.92(10) . . ?
C15 C16 C21 120.39(11) . . ?
C17 C16 C21 119.69(11) . . ?
C16 C17 C18 119.96(10) . . ?
C16 C17 C22 119.69(10) . . ?
C18 C17 C22 120.35(10) . . ?
C13 C18 C17 120.06(10) . . ?
C13 C18 C23 121.66(10) . . ?
C17 C18 C23 118.27(10) . . ?
C14A C19A H19A 109.5 . . ?
C14A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C14A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C14B C19B H19D 109.5 . . ?
C14B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C14B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 Ge2 C27 92.51(5) . . ?
C24 Ge2 C36 119.88(5) . . ?
C27 Ge2 C36 120.98(5) . . ?
C24 Ge2 Cl2 105.18(4) . . ?
C27 Ge2 Cl2 100.00(3) . . ?
C36 Ge2 Cl2 114.50(3) . . ?
C24 Si3A C30A 105.3(3) . . ?
C24 Si3A C32A 113.8(3) . . ?
C30A Si3A C32A 106.2(4) . . ?
C24 Si3A C31A 108.4(5) . . ?
C30A Si3A C31A 111.4(4) . . ?
C32A Si3A C31A 111.5(5) . . ?
C31B Si3B C32B 110.9(6) . . ?
C31B Si3B C30B 105.5(5) . . ?
C32B Si3B C30B 109.1(5) . . ?
C31B Si3B C24 109.7(5) . . ?
C32B Si3B C24 111.1(3) . . ?
C30B Si3B C24 110.3(3) . . ?
C27 Si4 C33 107.36(5) . . ?
C27 Si4 C35 109.14(6) . . ?
C33 Si4 C35 109.00(7) . . ?
C27 Si4 C34 114.06(7) . . ?
C33 Si4 C34 107.76(7) . . ?
C35 Si4 C34 109.41(7) . . ?
C25 C24 Si3A 126.67(16) . . ?
C25 C24 Si3B 133.93(15) . . ?
C25 C24 Ge2 105.05(9) . . ?
Si3A C24 Ge2 128.22(14) . . ?
Si3B C24 Ge2 120.95(14) . . ?
C24 C25 C28 123.50(14) . . ?
C24 C25 C26 119.01(10) . . ?
C28 C25 C26 117.49(13) . . ?
C27 C26 C29 123.91(13) . . ?
C27 C26 C25 118.33(11) . . ?
C29 C26 C25 117.75(11) . . ?
C26 C27 Si4 130.81(9) . . ?
C26 C27 Ge2 104.92(9) . . ?
Si4 C27 Ge2 123.24(6) . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si3A C30A H30A 109.5 . . ?
Si3A C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
Si3A C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
Si3B C30B H30D 109.5 . . ?
Si3B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
Si3B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
Si3A C31A H31A 109.5 . . ?
Si3A C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
Si3A C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
Si3B C31B H31D 109.5 . . ?
Si3B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
Si3B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
Si3A C32A H32A 109.5 . . ?
Si3A C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
Si3A C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
Si3B C32B H32D 109.5 . . ?
Si3B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
Si3B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
Si4 C33 H33A 109.5 . . ?
Si4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si4 C34 H34A 109.5 . . ?
Si4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si4 C35 H35A 109.5 . . ?
Si4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C41 C36 C37 119.97(9) . . ?
C41 C36 Ge2 114.65(8) . . ?
C37 C36 Ge2 125.32(8) . . ?
C38 C37 C36 119.29(10) . . ?
C38 C37 C42 118.67(10) . . ?
C36 C37 C42 122.00(10) . . ?
C39 C38 C37 120.32(10) . . ?
C39 C38 C43 120.12(10) . . ?
C37 C38 C43 119.55(11) . . ?
C40 C39 C38 120.45(10) . . ?
C40 C39 C44 119.40(12) . . ?
C38 C39 C44 120.15(11) . . ?
C39 C40 C41 119.58(11) . . ?
C39 C40 C45 120.85(10) . . ?
C41 C40 C45 119.54(11) . . ?
C36 C41 C40 120.08(10) . . ?
C36 C41 C46 121.99(9) . . ?
C40 C41 C46 117.92(10) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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
C8 Si1 C1 C2 55.36(14) . . . . ?
C9 Si1 C1 C2 -68.10(14) . . . . ?
C7 Si1 C1 C2 173.55(13) . . . . ?
C8 Si1 C1 Ge1 -134.59(8) . . . . ?
C9 Si1 C1 Ge1 101.95(9) . . . . ?
C7 Si1 C1 Ge1 -16.40(11) . . . . ?
Si1 C1 C2 C5 -4.77(19) . . . . ?
Ge1 C1 C2 C5 -176.20(10) . . . . ?
Si1 C1 C2 C3 174.38(9) . . . . ?
Ge1 C1 C2 C3 2.96(13) . . . . ?
C1 C2 C3 C4 -1.89(17) . . . . ?
C5 C2 C3 C4 177.31(12) . . . . ?
C1 C2 C3 C6 179.23(12) . . . . ?
C5 C2 C3 C6 -1.56(17) . . . . ?
C6 C3 C4 Si2 -2.3(2) . . . . ?
C2 C3 C4 Si2 178.89(9) . . . . ?
C6 C3 C4 Ge1 178.41(11) . . . . ?
C2 C3 C4 Ge1 -0.40(14) . . . . ?
C12 Si2 C4 C3 59.69(15) . . . . ?
C10 Si2 C4 C3 178.99(13) . . . . ?
C11 Si2 C4 C3 -62.98(14) . . . . ?
C12 Si2 C4 Ge1 -121.16(9) . . . . ?
C10 Si2 C4 Ge1 -1.85(11) . . . . ?
C11 Si2 C4 Ge1 116.18(9) . . . . ?
C18 C13 C14A C15 18.6(3) . . . . ?
Ge1 C13 C14A C15 -169.96(16) . . . . ?
C18 C13 C14A C19A -170.7(2) . . . . ?
Ge1 C13 C14A C19A 0.8(4) . . . . ?
C18 C13 C14B C15 -19.9(3) . . . . ?
Ge1 C13 C14B C15 173.17(17) . . . . ?
C18 C13 C14B C19B 169.8(3) . . . . ?
Ge1 C13 C14B C19B 2.9(4) . . . . ?
C13 C14B C15 C16 18.5(3) . . . . ?
C19B C14B C15 C16 -170.8(2) . . . . ?
C13 C14B C15 C20 -171.49(19) . . . . ?
C19B C14B C15 C20 -0.8(4) . . . . ?
C13 C14A C15 C16 -20.3(3) . . . . ?
C19A C14A C15 C16 168.5(2) . . . . ?
C13 C14A C15 C20 169.36(19) . . . . ?
C19A C14A C15 C20 -1.8(4) . . . . ?
C14B C15 C16 C17 -8.1(2) . . . . ?
C14A C15 C16 C17 11.8(2) . . . . ?
C20 C15 C16 C17 -177.96(11) . . . . ?
C14B C15 C16 C21 171.67(18) . . . . ?
C14A C15 C16 C21 -168.42(18) . . . . ?
C20 C15 C16 C21 1.82(18) . . . . ?
C15 C16 C17 C18 -0.78(16) . . . . ?
C21 C16 C17 C18 179.44(10) . . . . ?
C15 C16 C17 C22 178.64(11) . . . . ?
C21 C16 C17 C22 -1.14(15) . . . . ?
C14A C13 C18 C17 -8.5(2) . . . . ?
C14B C13 C18 C17 11.0(2) . . . . ?
Ge1 C13 C18 C17 179.38(8) . . . . ?
C14A C13 C18 C23 171.92(18) . . . . ?
C14B C13 C18 C23 -168.57(19) . . . . ?
Ge1 C13 C18 C23 -0.22(16) . . . . ?
C16 C17 C18 C13 -1.06(16) . . . . ?
C22 C17 C18 C13 179.52(11) . . . . ?
C16 C17 C18 C23 178.55(10) . . . . ?
C22 C17 C18 C23 -0.87(15) . . . . ?
C30A Si3A C24 C25 -159.8(2) . . . . ?
C32A Si3A C24 C25 -43.8(5) . . . . ?
C31A Si3A C24 C25 80.8(4) . . . . ?
C30A Si3A C24 Ge2 23.4(4) . . . . ?
C32A Si3A C24 Ge2 139.4(3) . . . . ?
C31A Si3A C24 Ge2 -96.0(4) . . . . ?
Si3A C24 C25 C28 1.7(3) . . . . ?
Si3B C24 C25 C28 2.0(3) . . . . ?
Ge2 C24 C25 C28 179.06(11) . . . . ?
Si3A C24 C25 C26 -177.9(3) . . . . ?
Si3B C24 C25 C26 -177.6(3) . . . . ?
Ge2 C24 C25 C26 -0.53(13) . . . . ?
C24 C25 C26 C27 3.78(17) . . . . ?
C28 C25 C26 C27 -175.83(12) . . . . ?
C24 C25 C26 C29 -174.78(11) . . . . ?
C28 C25 C26 C29 5.61(17) . . . . ?
C29 C26 C27 Si4 5.55(18) . . . . ?
C25 C26 C27 Si4 -172.91(9) . . . . ?
C29 C26 C27 Ge2 173.91(10) . . . . ?
C25 C26 C27 Ge2 -4.55(12) . . . . ?
C33 Si4 C27 C26 -172.64(11) . . . . ?
C35 Si4 C27 C26 69.36(12) . . . . ?
C34 Si4 C27 C26 -53.34(13) . . . . ?
C33 Si4 C27 Ge2 20.84(9) . . . . ?
C35 Si4 C27 Ge2 -97.16(8) . . . . ?
C34 Si4 C27 Ge2 140.15(7) . . . . ?
C41 C36 C37 C38 5.57(16) . . . . ?
Ge2 C36 C37 C38 -171.49(8) . . . . ?
C41 C36 C37 C42 -172.26(11) . . . . ?
Ge2 C36 C37 C42 10.67(16) . . . . ?
C36 C37 C38 C39 -6.00(16) . . . . ?
C42 C37 C38 C39 171.91(11) . . . . ?
C36 C37 C38 C43 172.97(10) . . . . ?
C42 C37 C38 C43 -9.12(16) . . . . ?
C37 C38 C39 C40 2.10(17) . . . . ?
C43 C38 C39 C40 -176.87(10) . . . . ?
C37 C38 C39 C44 -177.55(11) . . . . ?
C43 C38 C39 C44 3.48(17) . . . . ?
C38 C39 C40 C41 2.25(17) . . . . ?
C44 C39 C40 C41 -178.10(11) . . . . ?
C38 C39 C40 C45 -179.39(11) . . . . ?
C44 C39 C40 C45 0.26(17) . . . . ?
C37 C36 C41 C40 -1.28(16) . . . . ?
Ge2 C36 C41 C40 176.09(8) . . . . ?
C37 C36 C41 C46 177.91(10) . . . . ?
Ge2 C36 C41 C46 -4.72(14) . . . . ?
C39 C40 C41 C36 -2.65(16) . . . . ?
C45 C40 C41 C36 178.98(11) . . . . ?
C39 C40 C41 C46 178.13(10) . . . . ?
C45 C40 C41 C46 -0.25(16) . . . . ?

_refine_diff_density_max         0.537
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.062


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_ww120
_database_code_depnum_ccdc_archive 'CCDC 2170127'
loop_
_audit_author_name
_audit_author_address
'Mark Schmidtmann'
;IfC CvO University Oldenburg
Germany
;
_audit_update_record             
;
2022-05-03 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     
'[GeC4(CH3)2(Si(CH3)3)2(OP(C2H5)3)(C6H5)] [CF3SO3]'
_chemical_formula_sum            'C25 H44 F3 Ge O4 P S Si2'
_chemical_formula_weight         657.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.7240(8)
_cell_length_b                   10.0242(8)
_cell_length_c                   17.8098(14)
_cell_angle_alpha                78.533(4)
_cell_angle_beta                 86.905(4)
_cell_angle_gamma                71.399(4)
_cell_volume                     1612.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9863
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      75.18

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.469
_shelx_estimated_absorpt_T_min   0.745
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7895
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26172
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.531
_diffrn_reflns_theta_max         74.487
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6525
_reflns_number_gt                5621
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT V8.40A'
_computing_data_reduction        'Bruker SAINT V8.40A'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+2.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6525
_refine_ls_number_parameters     345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1262
_refine_ls_wR_factor_gt          0.1205
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.61304(4) 0.24565(3) 0.20439(2) 0.02287(11) Uani 1 1 d . . . . .
P1 P 0.67547(9) 0.25090(8) 0.37856(4) 0.02905(18) Uani 1 1 d . . . . .
Si1 Si 0.32518(10) 0.12462(8) 0.24738(5) 0.02913(19) Uani 1 1 d . . . . .
Si2 Si 0.72965(9) 0.51867(8) 0.10942(5) 0.02725(18) Uani 1 1 d . . . . .
O1 O 0.7031(3) 0.2117(2) 0.29799(12) 0.0329(5) Uani 1 1 d . . . . .
C1 C 0.4067(3) 0.2722(3) 0.21498(16) 0.0257(6) Uani 1 1 d . . . . .
C2 C 0.3433(3) 0.4109(3) 0.18337(16) 0.0257(6) Uani 1 1 d . . . . .
C3 C 0.4387(3) 0.5035(3) 0.15220(16) 0.0259(6) Uani 1 1 d . . . . .
C4 C 0.5845(3) 0.4421(3) 0.15337(16) 0.0249(6) Uani 1 1 d . . . . .
C5 C 0.1828(4) 0.4813(3) 0.17487(19) 0.0332(7) Uani 1 1 d . . . . .
H5A H 0.133580 0.408840 0.190330 0.050 Uiso 1 1 calc R U . . .
H5B H 0.158711 0.527612 0.121265 0.050 Uiso 1 1 calc R U . . .
H5C H 0.151006 0.553464 0.207431 0.050 Uiso 1 1 calc R U . . .
C6 C 0.3648(4) 0.6601(3) 0.12106(19) 0.0318(7) Uani 1 1 d . . . . .
H6A H 0.305099 0.670220 0.076403 0.048 Uiso 1 1 calc R U . . .
H6B H 0.438173 0.708170 0.105857 0.048 Uiso 1 1 calc R U . . .
H6C H 0.303034 0.704024 0.160650 0.048 Uiso 1 1 calc R U . . .
C7 C 0.4670(4) -0.0356(3) 0.3003(2) 0.0419(8) Uani 1 1 d . . . . .
H7A H 0.551342 -0.062927 0.267402 0.063 Uiso 1 1 calc R U . . .
H7B H 0.427433 -0.115544 0.314798 0.063 Uiso 1 1 calc R U . . .
H7C H 0.496577 -0.012332 0.346594 0.063 Uiso 1 1 calc R U . . .
C8 C 0.2732(4) 0.0720(4) 0.1609(2) 0.0391(8) Uani 1 1 d . . . . .
H8A H 0.200862 0.154443 0.130692 0.059 Uiso 1 1 calc R U . . .
H8B H 0.232096 -0.006584 0.176899 0.059 Uiso 1 1 calc R U . . .
H8C H 0.359290 0.040474 0.129703 0.059 Uiso 1 1 calc R U . . .
C9 C 0.1643(5) 0.1762(4) 0.3107(2) 0.0472(9) Uani 1 1 d . . . . .
H9A H 0.189105 0.217466 0.351543 0.071 Uiso 1 1 calc R U . . .
H9B H 0.136930 0.090997 0.333347 0.071 Uiso 1 1 calc R U . . .
H9C H 0.082888 0.247189 0.280285 0.071 Uiso 1 1 calc R U . . .
C10 C 0.8891(4) 0.3660(4) 0.0888(2) 0.0416(8) Uani 1 1 d . . . . .
H10A H 0.925923 0.299160 0.136801 0.062 Uiso 1 1 calc R U . . .
H10B H 0.965734 0.403353 0.064689 0.062 Uiso 1 1 calc R U . . .
H10C H 0.858658 0.315741 0.054122 0.062 Uiso 1 1 calc R U . . .
C11 C 0.6716(4) 0.6433(4) 0.0155(2) 0.0419(8) Uani 1 1 d . . . . .
H11A H 0.617519 0.603704 -0.014148 0.063 Uiso 1 1 calc R U . . .
H11B H 0.757415 0.654622 -0.013080 0.063 Uiso 1 1 calc R U . . .
H11C H 0.609441 0.736940 0.024635 0.063 Uiso 1 1 calc R U . . .
C12 C 0.7890(4) 0.6140(4) 0.1746(2) 0.0401(8) Uani 1 1 d . . . . .
H12A H 0.706130 0.693265 0.185962 0.060 Uiso 1 1 calc R U . . .
H12B H 0.864872 0.651924 0.149750 0.060 Uiso 1 1 calc R U . . .
H12C H 0.827429 0.547038 0.222308 0.060 Uiso 1 1 calc R U . . .
C13 C 0.7403(3) 0.0937(3) 0.15807(16) 0.0253(6) Uani 1 1 d . . . . .
C14 C 0.8694(3) 0.0009(3) 0.19251(18) 0.0283(6) Uani 1 1 d . . . . .
H14 H 0.893299 0.004497 0.242926 0.034 Uiso 1 1 calc R U . . .
C15 C 0.9641(4) -0.0978(3) 0.1527(2) 0.0335(7) Uani 1 1 d . . . . .
H15 H 1.051910 -0.162206 0.176339 0.040 Uiso 1 1 calc R U . . .
C16 C 0.9300(4) -0.1015(3) 0.0794(2) 0.0370(8) Uani 1 1 d . . . . .
H16 H 0.995916 -0.167007 0.052189 0.044 Uiso 1 1 calc R U . . .
C17 C 0.8011(4) -0.0113(4) 0.04497(19) 0.0379(8) Uani 1 1 d . . . . .
H17 H 0.777538 -0.016036 -0.005301 0.045 Uiso 1 1 calc R U . . .
C18 C 0.7057(4) 0.0868(3) 0.08434(18) 0.0321(7) Uani 1 1 d . . . . .
H18 H 0.616920 0.149218 0.060843 0.038 Uiso 1 1 calc R U . . .
C19 C 0.4895(4) 0.2782(4) 0.40423(19) 0.0361(7) Uani 1 1 d . . . . .
H19A H 0.428176 0.361966 0.368167 0.043 Uiso 1 1 calc R U . . .
H19B H 0.463292 0.193274 0.398127 0.043 Uiso 1 1 calc R U . . .
C20 C 0.4546(4) 0.3034(4) 0.48603(19) 0.0416(8) Uani 1 1 d . . . . .
H20A H 0.350672 0.320533 0.495197 0.062 Uiso 1 1 calc R U . . .
H20B H 0.480548 0.387014 0.492872 0.062 Uiso 1 1 calc R U . . .
H20C H 0.510314 0.218641 0.522427 0.062 Uiso 1 1 calc R U . . .
C21 C 0.7209(4) 0.4097(3) 0.38155(19) 0.0354(7) Uani 1 1 d . . . . .
H21A H 0.733063 0.414002 0.435764 0.042 Uiso 1 1 calc R U . . .
H21B H 0.815402 0.402313 0.356075 0.042 Uiso 1 1 calc R U . . .
C22 C 0.6093(4) 0.5488(4) 0.3436(2) 0.0388(8) Uani 1 1 d . . . . .
H22A H 0.590587 0.542920 0.291010 0.058 Uiso 1 1 calc R U . . .
H22B H 0.646555 0.629141 0.342696 0.058 Uiso 1 1 calc R U . . .
H22C H 0.518851 0.563927 0.372603 0.058 Uiso 1 1 calc R U . . .
C23 C 0.7924(4) 0.1057(4) 0.44403(19) 0.0396(8) Uani 1 1 d . . . . .
H23A H 0.892919 0.086154 0.424800 0.048 Uiso 1 1 calc R U . . .
H23B H 0.790279 0.135132 0.494051 0.048 Uiso 1 1 calc R U . . .
C24 C 0.7528(5) -0.0326(4) 0.4564(2) 0.0487(9) Uani 1 1 d . . . . .
H24A H 0.752395 -0.061772 0.407043 0.073 Uiso 1 1 calc R U . . .
H24B H 0.656206 -0.016541 0.479154 0.073 Uiso 1 1 calc R U . . .
H24C H 0.824233 -0.108329 0.490847 0.073 Uiso 1 1 calc R U . . .
S1 S 0.16327(10) 0.72516(9) 0.36675(5) 0.0380(2) Uani 1 1 d . . . . .
F1 F 0.0946(4) 0.4901(3) 0.37919(19) 0.0815(10) Uani 1 1 d . . . . .
F2 F -0.0340(3) 0.6355(2) 0.44867(15) 0.0605(7) Uani 1 1 d . . . . .
F3 F -0.0717(3) 0.6831(4) 0.32760(17) 0.0756(8) Uani 1 1 d . . . . .
O2 O 0.2636(3) 0.6553(4) 0.42915(16) 0.0586(8) Uani 1 1 d . . . . .
O3 O 0.0756(3) 0.8685(3) 0.3720(2) 0.0564(7) Uani 1 1 d . . . . .
O4 O 0.2206(4) 0.7063(4) 0.29256(15) 0.0573(8) Uani 1 1 d . . . . .
C25 C 0.0313(5) 0.6282(4) 0.3813(2) 0.0481(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 O1 1.845(2) . ?
Ge1 C13 1.929(3) . ?
Ge1 C4 1.936(3) . ?
Ge1 C1 1.942(3) . ?
P1 O1 1.549(2) . ?
P1 C23 1.784(3) . ?
P1 C19 1.789(4) . ?
P1 C21 1.794(3) . ?
Si1 C8 1.866(3) . ?
Si1 C7 1.870(4) . ?
Si1 C9 1.873(4) . ?
Si1 C1 1.874(3) . ?
Si2 C12 1.860(3) . ?
Si2 C11 1.870(4) . ?
Si2 C4 1.878(3) . ?
Si2 C10 1.879(3) . ?
C1 C2 1.345(4) . ?
C2 C5 1.496(4) . ?
C2 C3 1.522(4) . ?
C3 C4 1.353(4) . ?
C3 C6 1.506(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
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 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.389(4) . ?
C13 C18 1.393(4) . ?
C14 C15 1.398(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.529(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.523(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.526(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
S1 O4 1.430(3) . ?
S1 O2 1.431(3) . ?
S1 O3 1.437(3) . ?
S1 C25 1.822(4) . ?
F1 C25 1.330(5) . ?
F2 C25 1.332(5) . ?
F3 C25 1.328(5) . ?

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
O1 Ge1 C13 101.51(11) . . ?
O1 Ge1 C4 109.65(11) . . ?
C13 Ge1 C4 118.43(12) . . ?
O1 Ge1 C1 111.92(11) . . ?
C13 Ge1 C1 121.61(12) . . ?
C4 Ge1 C1 93.86(12) . . ?
O1 P1 C23 107.04(14) . . ?
O1 P1 C19 110.41(15) . . ?
C23 P1 C19 110.88(18) . . ?
O1 P1 C21 110.94(15) . . ?
C23 P1 C21 108.14(17) . . ?
C19 P1 C21 109.40(16) . . ?
C8 Si1 C7 107.05(16) . . ?
C8 Si1 C9 110.36(19) . . ?
C7 Si1 C9 109.23(19) . . ?
C8 Si1 C1 108.47(15) . . ?
C7 Si1 C1 108.70(15) . . ?
C9 Si1 C1 112.85(15) . . ?
C12 Si2 C11 108.98(18) . . ?
C12 Si2 C4 111.94(15) . . ?
C11 Si2 C4 112.48(15) . . ?
C12 Si2 C10 109.05(18) . . ?
C11 Si2 C10 106.38(18) . . ?
C4 Si2 C10 107.80(15) . . ?
P1 O1 Ge1 141.56(15) . . ?
C2 C1 Si1 130.1(2) . . ?
C2 C1 Ge1 104.1(2) . . ?
Si1 C1 Ge1 125.06(15) . . ?
C1 C2 C5 124.1(3) . . ?
C1 C2 C3 119.0(3) . . ?
C5 C2 C3 116.9(3) . . ?
C4 C3 C6 123.2(3) . . ?
C4 C3 C2 119.0(3) . . ?
C6 C3 C2 117.8(3) . . ?
C3 C4 Si2 129.7(2) . . ?
C3 C4 Ge1 103.9(2) . . ?
Si2 C4 Ge1 126.22(16) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 119.6(3) . . ?
C14 C13 Ge1 122.5(2) . . ?
C18 C13 Ge1 117.6(2) . . ?
C13 C14 C15 119.8(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.8(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C18 119.6(3) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C13 C18 C17 120.2(3) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 P1 114.3(3) . . ?
C20 C19 H19A 108.7 . . ?
P1 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
P1 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 P1 114.5(3) . . ?
C22 C21 H21A 108.6 . . ?
P1 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
P1 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 P1 114.2(3) . . ?
C24 C23 H23A 108.7 . . ?
P1 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
P1 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O4 S1 O2 115.14(19) . . ?
O4 S1 O3 115.4(2) . . ?
O2 S1 O3 114.05(19) . . ?
O4 S1 C25 103.85(18) . . ?
O2 S1 C25 103.6(2) . . ?
O3 S1 C25 102.47(19) . . ?
F3 C25 F1 108.6(4) . . ?
F3 C25 F2 107.1(4) . . ?
F1 C25 F2 107.4(3) . . ?
F3 C25 S1 110.7(3) . . ?
F1 C25 S1 111.0(3) . . ?
F2 C25 S1 111.8(3) . . ?

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
C23 P1 O1 Ge1 153.1(2) . . . . ?
C19 P1 O1 Ge1 32.3(3) . . . . ?
C21 P1 O1 Ge1 -89.1(3) . . . . ?
C13 Ge1 O1 P1 -164.4(2) . . . . ?
C4 Ge1 O1 P1 69.6(3) . . . . ?
C1 Ge1 O1 P1 -33.2(3) . . . . ?
C8 Si1 C1 C2 72.8(3) . . . . ?
C7 Si1 C1 C2 -171.1(3) . . . . ?
C9 Si1 C1 C2 -49.8(3) . . . . ?
C8 Si1 C1 Ge1 -95.7(2) . . . . ?
C7 Si1 C1 Ge1 20.4(2) . . . . ?
C9 Si1 C1 Ge1 141.7(2) . . . . ?
Si1 C1 C2 C5 6.9(4) . . . . ?
Ge1 C1 C2 C5 177.2(2) . . . . ?
Si1 C1 C2 C3 -171.6(2) . . . . ?
Ge1 C1 C2 C3 -1.3(3) . . . . ?
C1 C2 C3 C4 3.5(4) . . . . ?
C5 C2 C3 C4 -175.1(3) . . . . ?
C1 C2 C3 C6 -176.8(3) . . . . ?
C5 C2 C3 C6 4.6(4) . . . . ?
C6 C3 C4 Si2 -8.0(4) . . . . ?
C2 C3 C4 Si2 171.7(2) . . . . ?
C6 C3 C4 Ge1 176.9(2) . . . . ?
C2 C3 C4 Ge1 -3.4(3) . . . . ?
C12 Si2 C4 C3 87.6(3) . . . . ?
C11 Si2 C4 C3 -35.5(3) . . . . ?
C10 Si2 C4 C3 -152.5(3) . . . . ?
C12 Si2 C4 Ge1 -98.2(2) . . . . ?
C11 Si2 C4 Ge1 138.7(2) . . . . ?
C10 Si2 C4 Ge1 21.7(2) . . . . ?
C18 C13 C14 C15 0.5(5) . . . . ?
Ge1 C13 C14 C15 -173.6(2) . . . . ?
C13 C14 C15 C16 0.8(5) . . . . ?
C14 C15 C16 C17 -1.7(5) . . . . ?
C15 C16 C17 C18 1.3(5) . . . . ?
C14 C13 C18 C17 -0.8(5) . . . . ?
Ge1 C13 C18 C17 173.5(3) . . . . ?
C16 C17 C18 C13 0.0(5) . . . . ?
O1 P1 C19 C20 174.5(2) . . . . ?
C23 P1 C19 C20 56.0(3) . . . . ?
C21 P1 C19 C20 -63.2(3) . . . . ?
O1 P1 C21 C22 76.6(3) . . . . ?
C23 P1 C21 C22 -166.3(2) . . . . ?
C19 P1 C21 C22 -45.4(3) . . . . ?
O1 P1 C23 C24 -68.7(3) . . . . ?
C19 P1 C23 C24 51.8(3) . . . . ?
C21 P1 C23 C24 171.8(3) . . . . ?
O4 S1 C25 F3 -60.3(3) . . . . ?
O2 S1 C25 F3 179.0(3) . . . . ?
O3 S1 C25 F3 60.1(3) . . . . ?
O4 S1 C25 F1 60.3(3) . . . . ?
O2 S1 C25 F1 -60.3(3) . . . . ?
O3 S1 C25 F1 -179.2(3) . . . . ?
O4 S1 C25 F2 -179.7(3) . . . . ?
O2 S1 C25 F2 59.7(3) . . . . ?
O3 S1 C25 F2 -59.2(3) . . . . ?

_refine_diff_density_max         0.729
_refine_diff_density_min         -0.518
_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_ww69
_database_code_depnum_ccdc_archive 'CCDC 2170124'
loop_
_audit_author_name
_audit_author_address
'Mark Schmidtmann'
;IfC CvO University Oldenburg
Germany
;
_audit_update_record             
;
2022-05-03 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     GeClC4(CH3)2(Si(CH3)3)2(C6H5)
_chemical_formula_sum            'C18 H29 Cl Ge Si2'
_chemical_formula_weight         409.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   16.1665(12)
_cell_length_b                   6.7319(5)
_cell_length_c                   19.8527(14)
_cell_angle_alpha                90
_cell_angle_beta                 99.931(3)
_cell_angle_gamma                90
_cell_volume                     2128.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9339
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      30.05

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.673
_shelx_estimated_absorpt_T_min   0.851
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8561
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69223
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.503
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6239
_reflns_number_gt                5522
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT V8.40A'
_computing_data_reduction        'Bruker SAINT V8.40A'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+14.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6239
_refine_ls_number_parameters     207
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0678
_refine_ls_wR_factor_ref         0.1709
_refine_ls_wR_factor_gt          0.1669
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_restrained_S_all      1.236
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.46978(3) 0.41451(7) 0.20827(2) 0.01643(12) Uani 1 1 d . . . . .
Cl1 Cl 0.46088(8) 0.73161(16) 0.22724(6) 0.0276(2) Uani 1 1 d . . . . .
Si1 Si 0.35265(8) 0.38494(19) 0.05043(6) 0.0204(2) Uani 1 1 d . . . . .
Si2 Si 0.49487(7) 0.25927(18) 0.37313(6) 0.0184(2) Uani 1 1 d . . . . .
C1 C 0.3756(2) 0.3190(6) 0.1428(2) 0.0175(8) Uani 1 1 d . . . . .
C2 C 0.3370(2) 0.1887(6) 0.1784(2) 0.0171(7) Uani 1 1 d . . . . .
C3 C 0.3677(3) 0.1681(6) 0.2549(2) 0.0167(7) Uani 1 1 d . . . . .
C4 C 0.4374(3) 0.2680(6) 0.2832(2) 0.0167(7) Uani 1 1 d . . . . .
C5 C 0.2655(3) 0.0544(7) 0.1466(2) 0.0257(9) Uani 1 1 d . . . . .
H5A H 0.215775 0.082271 0.167094 0.039 Uiso 1 1 calc R U . . .
H5B H 0.282053 -0.084707 0.154819 0.039 Uiso 1 1 calc R U . . .
H5C H 0.252488 0.078932 0.097220 0.039 Uiso 1 1 calc R U . . .
C6 C 0.3172(3) 0.0357(7) 0.2939(2) 0.0215(8) Uani 1 1 d . . . . .
H6A H 0.341934 0.037464 0.342566 0.032 Uiso 1 1 calc R U . . .
H6B H 0.317599 -0.100352 0.276434 0.032 Uiso 1 1 calc R U . . .
H6C H 0.259219 0.084164 0.287993 0.032 Uiso 1 1 calc R U . . .
C7 C 0.4160(4) 0.6107(8) 0.0387(3) 0.0328(11) Uani 1 1 d . . . . .
H7A H 0.475587 0.583140 0.054952 0.049 Uiso 1 1 calc R U . . .
H7B H 0.398038 0.721352 0.064852 0.049 Uiso 1 1 calc R U . . .
H7C H 0.407471 0.646069 -0.009909 0.049 Uiso 1 1 calc R U . . .
C8 C 0.2404(3) 0.4535(11) 0.0233(3) 0.0426(15) Uani 1 1 d . . . . .
H8A H 0.230875 0.494168 -0.024822 0.064 Uiso 1 1 calc R U . . .
H8B H 0.226331 0.563650 0.051544 0.064 Uiso 1 1 calc R U . . .
H8C H 0.204885 0.338766 0.028858 0.064 Uiso 1 1 calc R U . . .
C9 C 0.3806(4) 0.1769(8) -0.0022(3) 0.0349(12) Uani 1 1 d . . . . .
H9A H 0.440563 0.146929 0.010846 0.052 Uiso 1 1 calc R U . . .
H9C H 0.368489 0.214118 -0.050625 0.052 Uiso 1 1 calc R U . . .
H9B H 0.347609 0.059317 0.005282 0.052 Uiso 1 1 calc R U . . .
C10 C 0.5921(3) 0.4118(9) 0.3787(3) 0.0347(11) Uani 1 1 d . . . . .
H10A H 0.627280 0.357746 0.347569 0.052 Uiso 1 1 calc R U . . .
H10B H 0.623163 0.408599 0.425666 0.052 Uiso 1 1 calc R U . . .
H10C H 0.576833 0.549259 0.365850 0.052 Uiso 1 1 calc R U . . .
C11 C 0.4294(3) 0.3635(8) 0.4336(2) 0.0256(9) Uani 1 1 d . . . . .
H11A H 0.420440 0.505754 0.424689 0.038 Uiso 1 1 calc R U . . .
H11B H 0.458415 0.344305 0.480747 0.038 Uiso 1 1 calc R U . . .
H11C H 0.375105 0.295196 0.427152 0.038 Uiso 1 1 calc R U . . .
C12 C 0.5252(3) -0.0010(7) 0.3977(3) 0.0305(11) Uani 1 1 d . . . . .
H12A H 0.474550 -0.082076 0.395856 0.046 Uiso 1 1 calc R U . . .
H12B H 0.557529 -0.003006 0.444239 0.046 Uiso 1 1 calc R U . . .
H12C H 0.559623 -0.054954 0.365889 0.046 Uiso 1 1 calc R U . . .
C13 C 0.5815(3) 0.3727(7) 0.1871(2) 0.0186(8) Uani 1 1 d . . . . .
C14 C 0.6026(3) 0.1851(7) 0.1690(3) 0.0267(9) Uani 1 1 d . . . . .
H14 H 0.562615 0.080721 0.166014 0.032 Uiso 1 1 calc R U . . .
C15 C 0.6830(3) 0.1476(9) 0.1550(3) 0.0342(11) Uani 1 1 d . . . . .
H15 H 0.697761 0.017609 0.142634 0.041 Uiso 1 1 calc R U . . .
C16 C 0.7409(3) 0.3002(10) 0.1591(3) 0.0342(12) Uani 1 1 d . . . . .
H16 H 0.795765 0.275011 0.150076 0.041 Uiso 1 1 calc R U . . .
C17 C 0.7190(3) 0.4879(9) 0.1761(3) 0.0350(12) Uani 1 1 d . . . . .
H17 H 0.758553 0.592915 0.178083 0.042 Uiso 1 1 calc R U . . .
C18 C 0.6397(3) 0.5257(8) 0.1905(3) 0.0270(10) Uani 1 1 d . . . . .
H18 H 0.625140 0.655955 0.202649 0.032 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 C4 1.931(4) . ?
Ge1 C1 1.933(4) . ?
Ge1 C13 1.944(4) . ?
Ge1 Cl1 2.1767(12) . ?
Si1 C9 1.850(5) . ?
Si1 C8 1.860(5) . ?
Si1 C1 1.861(4) . ?
Si1 C7 1.869(6) . ?
Si2 C12 1.862(5) . ?
Si2 C10 1.864(5) . ?
Si2 C4 1.866(4) . ?
Si2 C11 1.869(5) . ?
C1 C2 1.346(6) . ?
C2 C5 1.517(6) . ?
C2 C3 1.520(6) . ?
C3 C4 1.348(6) . ?
C3 C6 1.509(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
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 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9C 0.9800 . ?
C9 H9B 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.372(6) . ?
C13 C18 1.389(6) . ?
C14 C15 1.398(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.370(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(7) . ?
C17 H17 0.9500 . ?
C18 H18 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
C4 Ge1 C1 93.52(17) . . ?
C4 Ge1 C13 118.55(17) . . ?
C1 Ge1 C13 117.37(18) . . ?
C4 Ge1 Cl1 109.45(13) . . ?
C1 Ge1 Cl1 111.99(13) . . ?
C13 Ge1 Cl1 105.72(14) . . ?
C9 Si1 C8 110.2(3) . . ?
C9 Si1 C1 110.5(2) . . ?
C8 Si1 C1 111.3(2) . . ?
C9 Si1 C7 110.7(3) . . ?
C8 Si1 C7 106.9(3) . . ?
C1 Si1 C7 107.2(2) . . ?
C12 Si2 C10 108.7(2) . . ?
C12 Si2 C4 110.2(2) . . ?
C10 Si2 C4 108.4(2) . . ?
C12 Si2 C11 109.8(3) . . ?
C10 Si2 C11 108.6(2) . . ?
C4 Si2 C11 111.0(2) . . ?
C2 C1 Si1 129.9(3) . . ?
C2 C1 Ge1 104.2(3) . . ?
Si1 C1 Ge1 125.7(2) . . ?
C1 C2 C5 123.9(4) . . ?
C1 C2 C3 118.9(4) . . ?
C5 C2 C3 117.1(4) . . ?
C4 C3 C6 124.6(4) . . ?
C4 C3 C2 118.4(4) . . ?
C6 C3 C2 117.0(3) . . ?
C3 C4 Si2 128.7(3) . . ?
C3 C4 Ge1 104.6(3) . . ?
Si2 C4 Ge1 126.6(2) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9C C9 H9B 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 119.9(4) . . ?
C14 C13 Ge1 118.2(3) . . ?
C18 C13 Ge1 121.9(4) . . ?
C13 C14 C15 120.0(5) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 119.8(5) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 119.9(5) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.6(5) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C13 119.8(5) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?

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 Si1 C1 C2 -70.5(5) . . . . ?
C8 Si1 C1 C2 52.3(5) . . . . ?
C7 Si1 C1 C2 168.9(4) . . . . ?
C9 Si1 C1 Ge1 104.2(3) . . . . ?
C8 Si1 C1 Ge1 -133.0(3) . . . . ?
C7 Si1 C1 Ge1 -16.5(3) . . . . ?
Si1 C1 C2 C5 3.6(7) . . . . ?
Ge1 C1 C2 C5 -171.9(4) . . . . ?
Si1 C1 C2 C3 -178.3(3) . . . . ?
Ge1 C1 C2 C3 6.2(5) . . . . ?
C1 C2 C3 C4 -6.0(6) . . . . ?
C5 C2 C3 C4 172.2(4) . . . . ?
C1 C2 C3 C6 174.0(4) . . . . ?
C5 C2 C3 C6 -7.8(6) . . . . ?
C6 C3 C4 Si2 5.0(7) . . . . ?
C2 C3 C4 Si2 -175.0(3) . . . . ?
C6 C3 C4 Ge1 -178.2(3) . . . . ?
C2 C3 C4 Ge1 1.8(4) . . . . ?
C12 Si2 C4 C3 55.7(5) . . . . ?
C10 Si2 C4 C3 174.6(4) . . . . ?
C11 Si2 C4 C3 -66.2(5) . . . . ?
C12 Si2 C4 Ge1 -120.5(3) . . . . ?
C10 Si2 C4 Ge1 -1.6(4) . . . . ?
C11 Si2 C4 Ge1 117.7(3) . . . . ?
C18 C13 C14 C15 0.9(7) . . . . ?
Ge1 C13 C14 C15 -178.5(4) . . . . ?
C13 C14 C15 C16 -0.3(8) . . . . ?
C14 C15 C16 C17 -0.7(9) . . . . ?
C15 C16 C17 C18 1.1(9) . . . . ?
C16 C17 C18 C13 -0.5(8) . . . . ?
C14 C13 C18 C17 -0.5(7) . . . . ?
Ge1 C13 C18 C17 178.9(4) . . . . ?

_refine_diff_density_max         1.069
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.143

####################################################################### 
# 
# 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_ww138
_database_code_depnum_ccdc_archive 'CCDC 2170128'
loop_
_audit_author_name
_audit_author_address
'Mark Schmidtmann'
;IfC CvO University Oldenburg
Germany
;
_audit_update_record             
;
2022-05-03 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     GeC4(CH3)2(Si(CH3)3)2(C11H15)(CF3SO3)
_chemical_formula_sum            'C24 H39 F3 Ge O3 S Si2'
_chemical_formula_weight         593.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.6804(7)
_cell_length_b                   10.4638(7)
_cell_length_c                   14.8954(11)
_cell_angle_alpha                82.721(2)
_cell_angle_beta                 80.211(3)
_cell_angle_gamma                75.579(2)
_cell_volume                     1434.36(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9774
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      35.88

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_F_000             620
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.267
_shelx_estimated_absorpt_T_min   0.895
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9102
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            126700
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.393
_diffrn_reflns_theta_max         36.318
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13913
_reflns_number_gt                11831
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+0.6000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13913
_refine_ls_number_parameters     320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0743
_refine_ls_wR_factor_gt          0.0703
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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 0.20508(2) 0.20991(2) 0.28352(2) 0.00993(3) Uani 1 1 d . . . . .
S1 S 0.53334(3) 0.10846(3) 0.23065(2) 0.01627(5) Uani 1 1 d . . . . .
Si1 Si 0.14737(3) -0.06225(3) 0.21080(2) 0.01280(5) Uani 1 1 d . . . . .
Si2 Si 0.28271(3) 0.34316(3) 0.46217(2) 0.01335(5) Uani 1 1 d . . . . .
F1 F 0.58715(11) 0.02555(12) 0.06728(7) 0.0417(2) Uani 1 1 d . . . . .
F2 F 0.77079(9) 0.05592(12) 0.11739(7) 0.0430(3) Uani 1 1 d . . . . .
F3 F 0.61309(11) 0.22297(11) 0.07040(7) 0.0443(3) Uani 1 1 d . . . . .
O1 O 0.38480(8) 0.16555(8) 0.20488(6) 0.01653(14) Uani 1 1 d . . . . .
O2 O 0.55336(11) -0.02533(10) 0.26916(7) 0.0282(2) Uani 1 1 d . . . . .
O3 O 0.58222(12) 0.20036(12) 0.27298(8) 0.0324(2) Uani 1 1 d . . . . .
C1 C 0.16526(11) 0.03502(10) 0.30354(7) 0.01176(16) Uani 1 1 d . . . . .
C2 C 0.18434(11) -0.00546(10) 0.39146(7) 0.01180(16) Uani 1 1 d . . . . .
C3 C 0.22401(11) 0.08780(10) 0.44765(7) 0.01239(16) Uani 1 1 d . . . . .
C4 C 0.24412(11) 0.20706(10) 0.40708(7) 0.01238(16) Uani 1 1 d . . . . .
C5 C 0.16925(12) -0.13933(10) 0.43695(8) 0.01633(18) Uani 1 1 d . . . . .
H5A H 0.090286 -0.127957 0.488191 0.025 Uiso 1 1 calc R U . . .
H5B H 0.259302 -0.186158 0.459698 0.025 Uiso 1 1 calc R U . . .
H5C H 0.148360 -0.190942 0.392548 0.025 Uiso 1 1 calc R U . . .
C6 C 0.24181(13) 0.04048(11) 0.54565(8) 0.01796(19) Uani 1 1 d . . . . .
H6A H 0.153942 0.015196 0.577362 0.027 Uiso 1 1 calc R U . . .
H6B H 0.259304 0.111757 0.575805 0.027 Uiso 1 1 calc R U . . .
H6C H 0.323762 -0.036319 0.547588 0.027 Uiso 1 1 calc R U . . .
C7 C 0.11651(15) 0.05733(12) 0.10806(8) 0.0212(2) Uani 1 1 d . . . . .
H7A H 0.030861 0.128117 0.123324 0.032 Uiso 1 1 calc R U . . .
H7B H 0.101885 0.011038 0.058478 0.032 Uiso 1 1 calc R U . . .
H7C H 0.200564 0.095654 0.088396 0.032 Uiso 1 1 calc R U . . .
C8 C -0.00606(14) -0.14597(13) 0.24088(9) 0.0216(2) Uani 1 1 d . . . . .
H8A H 0.014562 -0.216167 0.290261 0.032 Uiso 1 1 calc R U . . .
H8B H -0.018612 -0.184611 0.187072 0.032 Uiso 1 1 calc R U . . .
H8C H -0.094540 -0.081004 0.261075 0.032 Uiso 1 1 calc R U . . .
C9 C 0.32023(14) -0.18843(12) 0.18570(10) 0.0235(2) Uani 1 1 d . . . . .
H9A H 0.401197 -0.145319 0.176382 0.035 Uiso 1 1 calc R U . . .
H9B H 0.319393 -0.229548 0.130291 0.035 Uiso 1 1 calc R U . . .
H9C H 0.330701 -0.256565 0.237275 0.035 Uiso 1 1 calc R U . . .
C10 C 0.28499(14) 0.48840(11) 0.37560(9) 0.0202(2) Uani 1 1 d . . . . .
H10A H 0.367077 0.465843 0.327270 0.030 Uiso 1 1 calc R U . . .
H10B H 0.293881 0.563886 0.405172 0.030 Uiso 1 1 calc R U . . .
H10C H 0.195220 0.511718 0.348884 0.030 Uiso 1 1 calc R U . . .
C11 C 0.14036(15) 0.39084(13) 0.56220(9) 0.0230(2) Uani 1 1 d . . . . .
H11A H 0.046957 0.384353 0.548521 0.034 Uiso 1 1 calc R U . . .
H11B H 0.135090 0.482076 0.574030 0.034 Uiso 1 1 calc R U . . .
H11C H 0.164643 0.331011 0.616324 0.034 Uiso 1 1 calc R U . . .
C12 C 0.46271(14) 0.29274(13) 0.50214(10) 0.0233(2) Uani 1 1 d . . . . .
H12A H 0.465297 0.215530 0.547098 0.035 Uiso 1 1 calc R U . . .
H12B H 0.479393 0.366162 0.530402 0.035 Uiso 1 1 calc R U . . .
H12C H 0.537956 0.270066 0.449893 0.035 Uiso 1 1 calc R U . . .
C13 C 0.09011(11) 0.36312(10) 0.22004(7) 0.01196(16) Uani 1 1 d . . . . .
C14 C 0.14602(12) 0.45154(10) 0.15249(7) 0.01341(17) Uani 1 1 d . . . . .
C15 C 0.05004(12) 0.55268(10) 0.10739(7) 0.01482(18) Uani 1 1 d . . . . .
C16 C -0.09923(12) 0.57213(10) 0.13482(8) 0.01585(18) Uani 1 1 d . . . . .
C17 C -0.15487(12) 0.48569(11) 0.20339(8) 0.01582(18) Uani 1 1 d . . . . .
C18 C -0.05976(11) 0.38078(10) 0.24581(7) 0.01316(17) Uani 1 1 d . . . . .
C19 C 0.30615(12) 0.44438(11) 0.12944(9) 0.0189(2) Uani 1 1 d . . . . .
H19A H 0.354704 0.398300 0.181047 0.028 Uiso 1 1 calc R U . . .
H19B H 0.322066 0.534248 0.117293 0.028 Uiso 1 1 calc R U . . .
H19C H 0.345285 0.395946 0.075063 0.028 Uiso 1 1 calc R U . . .
C20 C 0.10798(15) 0.64007(11) 0.02846(8) 0.0209(2) Uani 1 1 d . . . . .
H20A H 0.118006 0.720721 0.051175 0.031 Uiso 1 1 calc R U . . .
H20B H 0.041113 0.663905 -0.016777 0.031 Uiso 1 1 calc R U . . .
H20C H 0.202314 0.592169 -0.000127 0.031 Uiso 1 1 calc R U . . .
C21 C -0.20056(15) 0.68823(12) 0.09111(10) 0.0256(3) Uani 1 1 d . . . . .
H21A H -0.151883 0.760947 0.071906 0.038 Uiso 1 1 calc R U . . .
H21B H -0.286487 0.717891 0.135417 0.038 Uiso 1 1 calc R U . . .
H21C H -0.229002 0.661124 0.037678 0.038 Uiso 1 1 calc R U . . .
C22 C -0.31609(13) 0.50534(13) 0.23072(11) 0.0268(3) Uani 1 1 d . . . . .
H22A H -0.349019 0.566806 0.278583 0.040 Uiso 1 1 calc R U . . .
H22B H -0.338955 0.419984 0.253918 0.040 Uiso 1 1 calc R U . . .
H22C H -0.364718 0.541960 0.177357 0.040 Uiso 1 1 calc R U . . .
C23 C -0.12055(12) 0.28971(11) 0.32089(8) 0.0183(2) Uani 1 1 d . . . . .
H23A H -0.155576 0.225516 0.293629 0.027 Uiso 1 1 calc R U . . .
H23B H -0.200467 0.342090 0.360357 0.027 Uiso 1 1 calc R U . . .
H23C H -0.044956 0.242540 0.357299 0.027 Uiso 1 1 calc R U . . .
C24 C 0.63133(13) 0.10308(15) 0.11409(10) 0.0263(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 O1 1.9123(8) . ?
Ge1 C4 1.9360(11) . ?
Ge1 C1 1.9392(10) . ?
Ge1 C13 1.9462(10) . ?
S1 O2 1.4233(10) . ?
S1 O3 1.4241(10) . ?
S1 O1 1.5078(9) . ?
S1 C24 1.8318(14) . ?
Si1 C7 1.8658(12) . ?
Si1 C9 1.8695(13) . ?
Si1 C8 1.8699(12) . ?
Si1 C1 1.8707(11) . ?
Si2 C10 1.8665(12) . ?
Si2 C12 1.8667(12) . ?
Si2 C4 1.8725(10) . ?
Si2 C11 1.8749(13) . ?
F1 C24 1.3209(18) . ?
F2 C24 1.3240(15) . ?
F3 C24 1.3230(18) . ?
C1 C2 1.3532(14) . ?
C2 C5 1.5068(14) . ?
C2 C3 1.5176(14) . ?
C3 C4 1.3603(14) . ?
C3 C6 1.5052(15) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
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 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.4077(14) . ?
C13 C14 1.4106(14) . ?
C14 C15 1.4060(15) . ?
C14 C19 1.5146(16) . ?
C15 C16 1.4036(16) . ?
C15 C20 1.5140(16) . ?
C16 C17 1.4046(16) . ?
C16 C21 1.5117(16) . ?
C17 C18 1.4037(15) . ?
C17 C22 1.5130(17) . ?
C18 C23 1.5135(15) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
O1 Ge1 C4 108.51(4) . . ?
O1 Ge1 C1 97.74(4) . . ?
C4 Ge1 C1 93.68(4) . . ?
O1 Ge1 C13 105.43(4) . . ?
C4 Ge1 C13 123.53(4) . . ?
C1 Ge1 C13 124.69(4) . . ?
O2 S1 O3 119.12(7) . . ?
O2 S1 O1 113.23(6) . . ?
O3 S1 O1 112.05(6) . . ?
O2 S1 C24 106.20(7) . . ?
O3 S1 C24 106.33(7) . . ?
O1 S1 C24 96.99(5) . . ?
C7 Si1 C9 109.77(6) . . ?
C7 Si1 C8 108.92(6) . . ?
C9 Si1 C8 109.80(6) . . ?
C7 Si1 C1 106.78(5) . . ?
C9 Si1 C1 108.34(5) . . ?
C8 Si1 C1 113.16(5) . . ?
C10 Si2 C12 107.59(6) . . ?
C10 Si2 C4 108.52(5) . . ?
C12 Si2 C4 111.67(5) . . ?
C10 Si2 C11 110.04(6) . . ?
C12 Si2 C11 109.01(6) . . ?
C4 Si2 C11 109.98(5) . . ?
S1 O1 Ge1 128.57(5) . . ?
C2 C1 Si1 129.64(8) . . ?
C2 C1 Ge1 104.45(7) . . ?
Si1 C1 Ge1 124.56(5) . . ?
C1 C2 C5 123.48(9) . . ?
C1 C2 C3 118.72(9) . . ?
C5 C2 C3 117.80(9) . . ?
C4 C3 C6 123.75(10) . . ?
C4 C3 C2 118.95(9) . . ?
C6 C3 C2 117.29(9) . . ?
C3 C4 Si2 127.44(8) . . ?
C3 C4 Ge1 104.17(7) . . ?
Si2 C4 Ge1 128.14(6) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 120.40(9) . . ?
C18 C13 Ge1 114.45(7) . . ?
C14 C13 Ge1 125.14(8) . . ?
C15 C14 C13 119.09(10) . . ?
C15 C14 C19 118.79(9) . . ?
C13 C14 C19 122.08(9) . . ?
C16 C15 C14 120.23(10) . . ?
C16 C15 C20 119.94(10) . . ?
C14 C15 C20 119.83(10) . . ?
C15 C16 C17 120.51(10) . . ?
C15 C16 C21 119.65(10) . . ?
C17 C16 C21 119.84(11) . . ?
C18 C17 C16 119.46(10) . . ?
C18 C17 C22 120.43(10) . . ?
C16 C17 C22 120.11(10) . . ?
C17 C18 C13 120.11(10) . . ?
C17 C18 C23 119.11(9) . . ?
C13 C18 C23 120.76(9) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
F1 C24 F3 108.77(13) . . ?
F1 C24 F2 108.56(12) . . ?
F3 C24 F2 108.24(12) . . ?
F1 C24 S1 110.87(10) . . ?
F3 C24 S1 110.94(10) . . ?
F2 C24 S1 109.39(10) . . ?

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
O2 S1 O1 Ge1 69.71(8) . . . . ?
O3 S1 O1 Ge1 -68.46(8) . . . . ?
C24 S1 O1 Ge1 -179.27(7) . . . . ?
C7 Si1 C1 C2 177.84(10) . . . . ?
C9 Si1 C1 C2 -63.98(11) . . . . ?
C8 Si1 C1 C2 58.02(11) . . . . ?
C7 Si1 C1 Ge1 -17.54(8) . . . . ?
C9 Si1 C1 Ge1 100.63(7) . . . . ?
C8 Si1 C1 Ge1 -137.36(7) . . . . ?
Si1 C1 C2 C5 -11.11(16) . . . . ?
Ge1 C1 C2 C5 -178.07(8) . . . . ?
Si1 C1 C2 C3 168.47(8) . . . . ?
Ge1 C1 C2 C3 1.51(11) . . . . ?
C1 C2 C3 C4 -2.30(14) . . . . ?
C5 C2 C3 C4 177.31(9) . . . . ?
C1 C2 C3 C6 178.94(10) . . . . ?
C5 C2 C3 C6 -1.45(14) . . . . ?
C6 C3 C4 Si2 -5.17(16) . . . . ?
C2 C3 C4 Si2 176.15(7) . . . . ?
C6 C3 C4 Ge1 -179.76(9) . . . . ?
C2 C3 C4 Ge1 1.56(11) . . . . ?
C10 Si2 C4 C3 -175.42(9) . . . . ?
C12 Si2 C4 C3 66.15(11) . . . . ?
C11 Si2 C4 C3 -55.00(11) . . . . ?
C10 Si2 C4 Ge1 -2.09(9) . . . . ?
C12 Si2 C4 Ge1 -120.52(8) . . . . ?
C11 Si2 C4 Ge1 118.33(8) . . . . ?
C18 C13 C14 C15 -3.79(15) . . . . ?
Ge1 C13 C14 C15 175.38(8) . . . . ?
C18 C13 C14 C19 173.80(10) . . . . ?
Ge1 C13 C14 C19 -7.03(15) . . . . ?
C13 C14 C15 C16 5.42(15) . . . . ?
C19 C14 C15 C16 -172.25(10) . . . . ?
C13 C14 C15 C20 -174.05(10) . . . . ?
C19 C14 C15 C20 8.28(15) . . . . ?
C14 C15 C16 C17 -4.21(16) . . . . ?
C20 C15 C16 C17 175.26(10) . . . . ?
C14 C15 C16 C21 174.90(11) . . . . ?
C20 C15 C16 C21 -5.63(16) . . . . ?
C15 C16 C17 C18 1.27(16) . . . . ?
C21 C16 C17 C18 -177.84(11) . . . . ?
C15 C16 C17 C22 -178.38(11) . . . . ?
C21 C16 C17 C22 2.52(17) . . . . ?
C16 C17 C18 C13 0.36(16) . . . . ?
C22 C17 C18 C13 -179.99(11) . . . . ?
C16 C17 C18 C23 178.83(10) . . . . ?
C22 C17 C18 C23 -1.53(17) . . . . ?
C14 C13 C18 C17 0.92(16) . . . . ?
Ge1 C13 C18 C17 -178.34(8) . . . . ?
C14 C13 C18 C23 -177.52(10) . . . . ?
Ge1 C13 C18 C23 3.22(13) . . . . ?
O2 S1 C24 F1 55.74(11) . . . . ?
O3 S1 C24 F1 -176.44(10) . . . . ?
O1 S1 C24 F1 -60.97(11) . . . . ?
O2 S1 C24 F3 176.70(10) . . . . ?
O3 S1 C24 F3 -55.47(12) . . . . ?
O1 S1 C24 F3 60.00(11) . . . . ?
O2 S1 C24 F2 -63.95(12) . . . . ?
O3 S1 C24 F2 63.87(12) . . . . ?
O1 S1 C24 F2 179.34(11) . . . . ?

_refine_diff_density_max         0.533
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_ww141
_database_code_depnum_ccdc_archive 'CCDC 2170129'
loop_
_audit_author_name
_audit_author_address
'Mark Schmidtmann'
;IfC CvO University Oldenburg
Germany
;
_audit_update_record             
;
2022-05-03 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     
'[GeC4(CH3)2(Si(CH3)3)2(C7H12N2)(C11H15)] [CF3SO3]'
_chemical_formula_sum            'C31 H51 F3 Ge N2 O3 S Si2'
_chemical_formula_weight         717.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge -1.0885 0.8855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.5742(4)
_cell_length_b                   18.7345(6)
_cell_length_c                   30.6586(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.066(2)
_cell_angle_gamma                90
_cell_volume                     7212.0(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      74.66

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_F_000             3024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.737
_shelx_estimated_absorpt_T_min   0.898
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9029
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            109992
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.765
_diffrn_reflns_theta_max         74.495
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14731
_reflns_number_gt                11628
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+7.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14731
_refine_ls_number_parameters     809
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1064
_refine_ls_wR_factor_gt          0.0982
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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 0.25601(2) -0.02097(2) 0.63743(2) 0.02037(8) Uani 1 1 d . . . . .
Si1 Si -0.00022(6) -0.07869(4) 0.60620(3) 0.02850(17) Uani 1 1 d . . . . .
Si2 Si 0.50054(6) -0.09268(4) 0.66436(2) 0.02483(15) Uani 1 1 d . . . . .
N2 N 0.3219(2) 0.05600(12) 0.55611(7) 0.0285(5) Uani 1 1 d . . . . .
N7 N 0.1814(2) 0.10235(12) 0.58149(8) 0.0288(5) Uani 1 1 d . . . . .
C1 C 0.1488(2) -0.08689(14) 0.61180(8) 0.0243(5) Uani 1 1 d . . . . .
C2 C 0.2078(2) -0.13926(14) 0.59466(8) 0.0252(6) Uani 1 1 d . . . . .
C3 C 0.3248(2) -0.14367(14) 0.60755(9) 0.0253(6) Uani 1 1 d . . . . .
C4 C 0.3699(2) -0.09038(14) 0.63190(9) 0.0237(5) Uani 1 1 d . . . . .
C5 C 0.1628(2) -0.19535(15) 0.56343(9) 0.0299(6) Uani 1 1 d . . . . .
H5A H 0.206970 -0.198379 0.538107 0.045 Uiso 1 1 calc R U . . .
H5B H 0.089870 -0.182360 0.553674 0.045 Uiso 1 1 calc R U . . .
H5C H 0.162387 -0.241688 0.578250 0.045 Uiso 1 1 calc R U . . .
C6 C 0.3844(3) -0.20859(16) 0.59290(11) 0.0352(7) Uani 1 1 d . . . . .
H6A H 0.344050 -0.251715 0.599396 0.053 Uiso 1 1 calc R U . . .
H6B H 0.454524 -0.210503 0.608404 0.053 Uiso 1 1 calc R U . . .
H6C H 0.393250 -0.205703 0.561384 0.053 Uiso 1 1 calc R U . . .
C7 C -0.0508(3) -0.02271(18) 0.65169(12) 0.0406(7) Uani 1 1 d . . . . .
H7A H -0.069331 -0.053749 0.675862 0.061 Uiso 1 1 calc R U . . .
H7B H -0.114015 0.003812 0.640932 0.061 Uiso 1 1 calc R U . . .
H7C H 0.004770 0.010935 0.661953 0.061 Uiso 1 1 calc R U . . .
C8 C -0.0640(3) -0.16847(17) 0.61280(12) 0.0400(7) Uani 1 1 d . . . . .
H8A H -0.026368 -0.194484 0.636675 0.060 Uiso 1 1 calc R U . . .
H8B H -0.060280 -0.195662 0.585620 0.060 Uiso 1 1 calc R U . . .
H8C H -0.138747 -0.162099 0.619554 0.060 Uiso 1 1 calc R U . . .
C9 C -0.0407(3) -0.0407(2) 0.55172(11) 0.0456(8) Uani 1 1 d . . . . .
H9A H -0.118550 -0.037884 0.548536 0.068 Uiso 1 1 calc R U . . .
H9B H -0.014395 -0.071356 0.528758 0.068 Uiso 1 1 calc R U . . .
H9C H -0.010445 0.007274 0.549177 0.068 Uiso 1 1 calc R U . . .
C10 C 0.5238(3) -0.00722(18) 0.69402(14) 0.0506(10) Uani 1 1 d . . . . .
H10A H 0.529360 0.031707 0.672916 0.076 Uiso 1 1 calc R U . . .
H10B H 0.590003 -0.010416 0.712263 0.076 Uiso 1 1 calc R U . . .
H10C H 0.464157 0.002161 0.712542 0.076 Uiso 1 1 calc R U . . .
C11 C 0.4878(3) -0.1647(2) 0.70551(13) 0.0528(10) Uani 1 1 d . . . . .
H11A H 0.426724 -0.154689 0.723121 0.079 Uiso 1 1 calc R U . . .
H11B H 0.552846 -0.166808 0.724540 0.079 Uiso 1 1 calc R U . . .
H11C H 0.477025 -0.210571 0.690546 0.079 Uiso 1 1 calc R U . . .
C12 C 0.6197(3) -0.1080(3) 0.63209(14) 0.0617(11) Uani 1 1 d . . . . .
H12A H 0.610057 -0.151979 0.615016 0.093 Uiso 1 1 calc R U . . .
H12B H 0.683048 -0.112492 0.651956 0.093 Uiso 1 1 calc R U . . .
H12C H 0.628764 -0.067636 0.612306 0.093 Uiso 1 1 calc R U . . .
C13 C 0.2459(2) 0.02756(13) 0.69375(8) 0.0212(5) Uani 1 1 d . . . . .
C14 C 0.2821(2) 0.09800(13) 0.70056(8) 0.0211(5) Uani 1 1 d . . . . .
C15 C 0.2636(2) 0.13255(13) 0.74003(8) 0.0211(5) Uani 1 1 d . . . . .
C16 C 0.2146(2) 0.09631(14) 0.77354(8) 0.0221(5) Uani 1 1 d . . . . .
C17 C 0.1875(2) 0.02408(14) 0.76794(8) 0.0220(5) Uani 1 1 d . . . . .
C18 C 0.2025(2) -0.01016(14) 0.72794(9) 0.0223(5) Uani 1 1 d . . . . .
C19 C 0.3477(2) 0.13713(14) 0.66807(9) 0.0267(6) Uani 1 1 d . . . . .
H19A H 0.305721 0.176506 0.654988 0.040 Uiso 1 1 calc R U . . .
H19B H 0.367331 0.104026 0.645097 0.040 Uiso 1 1 calc R U . . .
H19C H 0.412297 0.156152 0.683110 0.040 Uiso 1 1 calc R U . . .
C20 C 0.3030(2) 0.20865(14) 0.74557(9) 0.0266(6) Uani 1 1 d . . . . .
H20A H 0.380417 0.209832 0.743340 0.040 Uiso 1 1 calc R U . . .
H20B H 0.284950 0.226583 0.774280 0.040 Uiso 1 1 calc R U . . .
H20C H 0.269031 0.238723 0.722675 0.040 Uiso 1 1 calc R U . . .
C21 C 0.1943(2) 0.13348(15) 0.81629(9) 0.0290(6) Uani 1 1 d . . . . .
H21A H 0.119932 0.149314 0.815898 0.044 Uiso 1 1 calc R U . . .
H21B H 0.241488 0.174895 0.819970 0.044 Uiso 1 1 calc R U . . .
H21C H 0.208186 0.100213 0.840595 0.044 Uiso 1 1 calc R U . . .
C22 C 0.1442(2) -0.01930(15) 0.80487(9) 0.0268(6) Uani 1 1 d . . . . .
H22A H 0.151037 0.008246 0.832048 0.040 Uiso 1 1 calc R U . . .
H22B H 0.184573 -0.063848 0.808386 0.040 Uiso 1 1 calc R U . . .
H22C H 0.068927 -0.030307 0.798016 0.040 Uiso 1 1 calc R U . . .
C23 C 0.1758(2) -0.08838(15) 0.72366(9) 0.0295(6) Uani 1 1 d . . . . .
H23A H 0.183295 -0.103612 0.693396 0.044 Uiso 1 1 calc R U . . .
H23B H 0.102319 -0.096273 0.731679 0.044 Uiso 1 1 calc R U . . .
H23C H 0.224439 -0.116092 0.743110 0.044 Uiso 1 1 calc R U . . .
C24 C 0.2561(2) 0.05139(14) 0.58907(8) 0.0249(6) Uani 1 1 d . . . . .
C25 C 0.2883(3) 0.10976(15) 0.52734(9) 0.0348(7) Uani 1 1 d . . . . .
C26 C 0.1998(3) 0.13845(15) 0.54307(9) 0.0341(7) Uani 1 1 d . . . . .
C27 C 0.4172(3) 0.01239(16) 0.54994(10) 0.0342(7) Uani 1 1 d . . . . .
H27A H 0.440395 -0.010045 0.577720 0.051 Uiso 1 1 calc R U . . .
H27B H 0.474355 0.042827 0.539897 0.051 Uiso 1 1 calc R U . . .
H27C H 0.400315 -0.024682 0.528104 0.051 Uiso 1 1 calc R U . . .
C28 C 0.3463(4) 0.12622(18) 0.48728(11) 0.0507(10) Uani 1 1 d . . . . .
H28A H 0.308484 0.163905 0.470587 0.076 Uiso 1 1 calc R U . . .
H28B H 0.349843 0.083191 0.469235 0.076 Uiso 1 1 calc R U . . .
H28C H 0.418617 0.142349 0.495734 0.076 Uiso 1 1 calc R U . . .
C29 C 0.1283(3) 0.19730(17) 0.52632(11) 0.0447(9) Uani 1 1 d . . . . .
H29A H 0.132435 0.237362 0.546892 0.067 Uiso 1 1 calc R U . . .
H29B H 0.054825 0.179865 0.523282 0.067 Uiso 1 1 calc R U . . .
H29C H 0.150897 0.213220 0.497800 0.067 Uiso 1 1 calc R U . . .
C30 C 0.0961(3) 0.12204(17) 0.60970(11) 0.0371(7) Uani 1 1 d . . . . .
H30A H 0.101945 0.093380 0.636467 0.056 Uiso 1 1 calc R U . . .
H30B H 0.026994 0.113167 0.594373 0.056 Uiso 1 1 calc R U . . .
H30C H 0.102226 0.172771 0.617208 0.056 Uiso 1 1 calc R U . . .
Ge2 Ge 0.25826(2) 0.48334(2) 0.64432(2) 0.01697(7) Uani 1 1 d . . . . .
Si3 Si 0.43945(6) 0.35619(4) 0.61547(2) 0.02223(15) Uani 1 1 d . . . . .
Si4 Si 0.23492(6) 0.62781(4) 0.71344(2) 0.02100(14) Uani 1 1 d . . . . .
N5 N 0.11286(16) 0.57413(11) 0.58684(7) 0.0194(4) Uani 1 1 d . . . . .
N8 N 0.26840(17) 0.56931(11) 0.56114(7) 0.0196(4) Uani 1 1 d . . . . .
C31 C 0.4001(2) 0.44485(13) 0.63825(8) 0.0199(5) Uani 1 1 d . . . . .
C32 C 0.4667(2) 0.49176(14) 0.65945(9) 0.0222(5) Uani 1 1 d . . . . .
C33 C 0.4193(2) 0.55615(13) 0.68060(8) 0.0209(5) Uani 1 1 d . . . . .
C34 C 0.3120(2) 0.56024(13) 0.68316(8) 0.0197(5) Uani 1 1 d . . . . .
C35 C 0.5855(2) 0.48379(16) 0.66303(10) 0.0296(6) Uani 1 1 d . . . . .
H35A H 0.618221 0.521962 0.646476 0.044 Uiso 1 1 calc R U . . .
H35B H 0.605345 0.437369 0.651174 0.044 Uiso 1 1 calc R U . . .
H35C H 0.610642 0.486838 0.693790 0.044 Uiso 1 1 calc R U . . .
C36 C 0.4960(2) 0.61239(15) 0.69800(10) 0.0296(6) Uani 1 1 d . . . . .
H36A H 0.456195 0.654896 0.706180 0.044 Uiso 1 1 calc R U . . .
H36B H 0.544962 0.625007 0.675425 0.044 Uiso 1 1 calc R U . . .
H36C H 0.536587 0.593846 0.723721 0.044 Uiso 1 1 calc R U . . .
C37 C 0.3198(2) 0.30704(15) 0.59320(10) 0.0309(6) Uani 1 1 d . . . . .
H37A H 0.269425 0.301035 0.616226 0.046 Uiso 1 1 calc R U . . .
H37B H 0.341267 0.260056 0.582703 0.046 Uiso 1 1 calc R U . . .
H37C H 0.285772 0.334164 0.568940 0.046 Uiso 1 1 calc R U . . .
C38 C 0.5036(2) 0.30297(15) 0.66141(10) 0.0327(6) Uani 1 1 d . . . . .
H38A H 0.569035 0.326872 0.672313 0.049 Uiso 1 1 calc R U . . .
H38B H 0.520805 0.255162 0.650899 0.049 Uiso 1 1 calc R U . . .
H38C H 0.454441 0.299024 0.685047 0.049 Uiso 1 1 calc R U . . .
C39 C 0.5313(3) 0.36636(17) 0.57018(11) 0.0397(8) Uani 1 1 d . . . . .
H39A H 0.495706 0.393551 0.546306 0.059 Uiso 1 1 calc R U . . .
H39B H 0.550872 0.319088 0.559507 0.059 Uiso 1 1 calc R U . . .
H39C H 0.595618 0.391772 0.580888 0.059 Uiso 1 1 calc R U . . .
C40 C 0.1109(2) 0.58429(15) 0.73219(10) 0.0287(6) Uani 1 1 d . . . . .
H40A H 0.084785 0.549404 0.710333 0.043 Uiso 1 1 calc R U . . .
H40B H 0.056171 0.620723 0.735937 0.043 Uiso 1 1 calc R U . . .
H40C H 0.126884 0.560043 0.760094 0.043 Uiso 1 1 calc R U . . .
C41 C 0.3114(2) 0.66200(16) 0.76345(10) 0.0322(6) Uani 1 1 d . . . . .
H41A H 0.356412 0.623746 0.776106 0.048 Uiso 1 1 calc R U . . .
H41B H 0.261520 0.677917 0.784915 0.048 Uiso 1 1 calc R U . . .
H41C H 0.356326 0.702169 0.755412 0.048 Uiso 1 1 calc R U . . .
C42 C 0.1979(3) 0.70536(16) 0.67712(10) 0.0327(6) Uani 1 1 d . . . . .
H42A H 0.262364 0.731453 0.670183 0.049 Uiso 1 1 calc R U . . .
H42B H 0.150036 0.737267 0.692127 0.049 Uiso 1 1 calc R U . . .
H42C H 0.161825 0.687904 0.650059 0.049 Uiso 1 1 calc R U . . .
C43 C 0.1498(2) 0.41282(13) 0.65879(8) 0.0198(5) Uani 1 1 d . . . . .
C44 C 0.0753(2) 0.38564(14) 0.62699(9) 0.0240(5) Uani 1 1 d . . . . .
C45 C -0.0028(2) 0.33716(15) 0.63948(10) 0.0305(6) Uani 1 1 d . . . . .
C46 C -0.0008(2) 0.31196(14) 0.68255(10) 0.0300(6) Uani 1 1 d . . . . .
C47 C 0.0759(2) 0.33603(14) 0.71354(9) 0.0267(6) Uani 1 1 d . . . . .
C48 C 0.1517(2) 0.38711(13) 0.70193(8) 0.0216(5) Uani 1 1 d . . . . .
C49 C 0.0786(2) 0.40338(15) 0.57916(9) 0.0295(6) Uani 1 1 d . . . . .
H49A H 0.020147 0.436083 0.570815 0.044 Uiso 1 1 calc R U . . .
H49B H 0.070949 0.359477 0.561906 0.044 Uiso 1 1 calc R U . . .
H49C H 0.146735 0.426144 0.573655 0.044 Uiso 1 1 calc R U . . .
C50 C -0.0898(3) 0.3139(2) 0.60655(12) 0.0465(9) Uani 1 1 d . . . . .
H50A H -0.099629 0.350364 0.583794 0.070 Uiso 1 1 calc R U . . .
H50B H -0.156420 0.307530 0.621261 0.070 Uiso 1 1 calc R U . . .
H50C H -0.069603 0.268605 0.593254 0.070 Uiso 1 1 calc R U . . .
C51 C -0.0836(3) 0.25785(18) 0.69519(13) 0.0471(9) Uani 1 1 d . . . . .
H51A H -0.057623 0.232366 0.721569 0.071 Uiso 1 1 calc R U . . .
H51B H -0.096446 0.223673 0.671284 0.071 Uiso 1 1 calc R U . . .
H51C H -0.150136 0.282556 0.700871 0.071 Uiso 1 1 calc R U . . .
C52 C 0.0768(3) 0.30648(17) 0.75956(11) 0.0369(7) Uani 1 1 d . . . . .
H52A H 0.090896 0.255055 0.758931 0.055 Uiso 1 1 calc R U . . .
H52B H 0.007493 0.315025 0.771765 0.055 Uiso 1 1 calc R U . . .
H52C H 0.132654 0.330261 0.777743 0.055 Uiso 1 1 calc R U . . .
C53 C 0.2364(2) 0.41082(15) 0.73557(9) 0.0268(6) Uani 1 1 d . . . . .
H53A H 0.202904 0.436192 0.759200 0.040 Uiso 1 1 calc R U . . .
H53B H 0.286581 0.442691 0.721863 0.040 Uiso 1 1 calc R U . . .
H53C H 0.274559 0.368969 0.747502 0.040 Uiso 1 1 calc R U . . .
C54 C 0.2098(2) 0.54444(13) 0.59340(8) 0.0190(5) Uani 1 1 d . . . . .
C55 C 0.2072(2) 0.61458(13) 0.53419(8) 0.0219(5) Uani 1 1 d . . . . .
C56 C 0.1091(2) 0.61691(13) 0.55021(8) 0.0208(5) Uani 1 1 d . . . . .
C57 C 0.3812(2) 0.55389(15) 0.55466(9) 0.0253(5) Uani 1 1 d . . . . .
H57A H 0.425591 0.592152 0.567679 0.038 Uiso 1 1 calc R U . . .
H57B H 0.392400 0.550863 0.523324 0.038 Uiso 1 1 calc R U . . .
H57C H 0.400838 0.508394 0.568667 0.038 Uiso 1 1 calc R U . . .
C58 C 0.2512(2) 0.65091(16) 0.49587(9) 0.0309(6) Uani 1 1 d . . . . .
H58A H 0.317611 0.675341 0.505049 0.046 Uiso 1 1 calc R U . . .
H58B H 0.199509 0.685856 0.483914 0.046 Uiso 1 1 calc R U . . .
H58C H 0.265488 0.615426 0.473433 0.046 Uiso 1 1 calc R U . . .
C59 C 0.0103(2) 0.65445(15) 0.53456(9) 0.0267(6) Uani 1 1 d . . . . .
H59A H -0.043795 0.619308 0.525034 0.040 Uiso 1 1 calc R U . . .
H59B H 0.025764 0.685552 0.509991 0.040 Uiso 1 1 calc R U . . .
H59C H -0.016252 0.683291 0.558331 0.040 Uiso 1 1 calc R U . . .
C60 C 0.0227(2) 0.56639(15) 0.61488(9) 0.0254(6) Uani 1 1 d . . . . .
H60A H 0.011140 0.611481 0.630131 0.038 Uiso 1 1 calc R U . . .
H60B H 0.038125 0.528502 0.636331 0.038 Uiso 1 1 calc R U . . .
H60C H -0.041494 0.554023 0.596926 0.038 Uiso 1 1 calc R U . . .
S1 S 0.72701(7) 0.11447(5) 0.54674(3) 0.04215(19) Uani 1 1 d . . . . .
F1 F 0.7389(3) 0.1138(2) 0.63134(9) 0.1032(11) Uani 1 1 d . . . . .
F2 F 0.6922(2) 0.21437(14) 0.60321(13) 0.1033(13) Uani 1 1 d . . . . .
F3 F 0.5792(2) 0.12985(14) 0.60318(9) 0.0730(8) Uani 1 1 d . . . . .
O1 O 0.6565(3) 0.1517(2) 0.51607(11) 0.0847(11) Uani 1 1 d . . . . .
O2 O 0.7077(2) 0.03948(15) 0.54873(11) 0.0659(8) Uani 1 1 d . . . . .
O3 O 0.8363(2) 0.13620(15) 0.54842(9) 0.0551(7) Uani 1 1 d . . . . .
C61 C 0.6816(3) 0.1448(2) 0.59840(14) 0.0530(10) Uani 1 1 d . . . . .
S2 S 0.28796(5) 0.43239(4) 0.45508(2) 0.02872(15) Uani 1 1 d . . . . .
F4 F 0.38270(17) 0.33965(11) 0.40552(7) 0.0471(5) Uani 1 1 d . . . . .
F5 F 0.3882(2) 0.31172(12) 0.47353(8) 0.0642(7) Uani 1 1 d . . . . .
F6 F 0.24184(19) 0.29925(11) 0.43403(8) 0.0602(6) Uani 1 1 d . . . . .
O4 O 0.2344(2) 0.42352(14) 0.49493(8) 0.0486(6) Uani 1 1 d . . . . .
O5 O 0.22086(19) 0.45271(14) 0.41761(8) 0.0441(6) Uani 1 1 d . . . . .
O6 O 0.38800(16) 0.46840(12) 0.45948(8) 0.0367(5) Uani 1 1 d . . . . .
C62 C 0.3266(3) 0.34109(17) 0.44137(11) 0.0369(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 C4 1.949(3) . ?
Ge1 C1 1.961(3) . ?
Ge1 C13 1.962(3) . ?
Ge1 C24 2.009(3) . ?
Si1 C9 1.862(3) . ?
Si1 C1 1.878(3) . ?
Si1 C8 1.879(3) . ?
Si1 C7 1.882(3) . ?
Si2 C10 1.857(3) . ?
Si2 C11 1.860(3) . ?
Si2 C12 1.862(4) . ?
Si2 C4 1.875(3) . ?
N2 C24 1.342(4) . ?
N2 C25 1.390(4) . ?
N2 C27 1.471(4) . ?
N7 C24 1.351(4) . ?
N7 C26 1.388(4) . ?
N7 C30 1.460(4) . ?
C1 C2 1.353(4) . ?
C2 C3 1.505(4) . ?
C2 C5 1.511(4) . ?
C3 C4 1.353(4) . ?
C3 C6 1.509(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
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 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.399(4) . ?
C13 C14 1.408(4) . ?
C14 C15 1.403(4) . ?
C14 C19 1.516(4) . ?
C15 C16 1.401(4) . ?
C15 C20 1.516(4) . ?
C16 C17 1.404(4) . ?
C16 C21 1.518(4) . ?
C17 C18 1.406(4) . ?
C17 C22 1.518(4) . ?
C18 C23 1.507(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 C26 1.348(5) . ?
C25 C28 1.494(4) . ?
C26 C29 1.496(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Ge2 C31 1.942(3) . ?
Ge2 C34 1.966(2) . ?
Ge2 C43 1.967(2) . ?
Ge2 C54 2.004(3) . ?
Si3 C37 1.862(3) . ?
Si3 C39 1.863(3) . ?
Si3 C38 1.873(3) . ?
Si3 C31 1.879(3) . ?
Si4 C34 1.871(3) . ?
Si4 C42 1.874(3) . ?
Si4 C40 1.877(3) . ?
Si4 C41 1.879(3) . ?
N5 C54 1.346(3) . ?
N5 C56 1.378(3) . ?
N5 C60 1.466(3) . ?
N8 C54 1.348(3) . ?
N8 C55 1.387(3) . ?
N8 C57 1.472(3) . ?
C31 C32 1.356(4) . ?
C32 C35 1.500(4) . ?
C32 C33 1.508(4) . ?
C33 C34 1.357(4) . ?
C33 C36 1.506(4) . ?
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 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
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 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C48 1.406(4) . ?
C43 C44 1.410(4) . ?
C44 C45 1.406(4) . ?
C44 C49 1.506(4) . ?
C45 C46 1.401(4) . ?
C45 C50 1.513(4) . ?
C46 C47 1.393(4) . ?
C46 C51 1.518(4) . ?
C47 C48 1.410(4) . ?
C47 C52 1.515(4) . ?
C48 C53 1.508(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C55 C56 1.354(4) . ?
C55 C58 1.490(4) . ?
C56 C59 1.484(4) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
S1 O2 1.428(3) . ?
S1 O3 1.432(3) . ?
S1 O1 1.438(3) . ?
S1 C61 1.804(4) . ?
F1 C61 1.341(5) . ?
F2 C61 1.318(5) . ?
F3 C61 1.333(4) . ?
S2 O6 1.427(2) . ?
S2 O4 1.436(2) . ?
S2 O5 1.440(2) . ?
S2 C62 1.833(3) . ?
F4 C62 1.338(4) . ?
F5 C62 1.339(4) . ?
F6 C62 1.332(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Ge1 C1 92.17(12) . . ?
C4 Ge1 C13 117.94(11) . . ?
C1 Ge1 C13 124.66(11) . . ?
C4 Ge1 C24 110.89(11) . . ?
C1 Ge1 C24 99.03(11) . . ?
C13 Ge1 C24 109.84(10) . . ?
C9 Si1 C1 109.68(15) . . ?
C9 Si1 C8 109.96(17) . . ?
C1 Si1 C8 110.27(14) . . ?
C9 Si1 C7 111.38(17) . . ?
C1 Si1 C7 110.64(14) . . ?
C8 Si1 C7 104.82(15) . . ?
C10 Si2 C11 108.1(2) . . ?
C10 Si2 C12 106.5(2) . . ?
C11 Si2 C12 110.5(2) . . ?
C10 Si2 C4 110.52(14) . . ?
C11 Si2 C4 105.77(14) . . ?
C12 Si2 C4 115.38(16) . . ?
C24 N2 C25 110.2(3) . . ?
C24 N2 C27 126.9(2) . . ?
C25 N2 C27 122.9(2) . . ?
C24 N7 C26 110.1(3) . . ?
C24 N7 C30 127.1(2) . . ?
C26 N7 C30 122.7(3) . . ?
C2 C1 Si1 126.1(2) . . ?
C2 C1 Ge1 103.4(2) . . ?
Si1 C1 Ge1 130.24(15) . . ?
C1 C2 C3 119.1(2) . . ?
C1 C2 C5 123.8(3) . . ?
C3 C2 C5 117.1(2) . . ?
C4 C3 C2 118.7(2) . . ?
C4 C3 C6 123.9(3) . . ?
C2 C3 C6 117.4(2) . . ?
C3 C4 Si2 127.3(2) . . ?
C3 C4 Ge1 104.6(2) . . ?
Si2 C4 Ge1 126.61(14) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 119.9(2) . . ?
C18 C13 Ge1 118.14(19) . . ?
C14 C13 Ge1 121.96(19) . . ?
C15 C14 C13 119.6(2) . . ?
C15 C14 C19 117.7(2) . . ?
C13 C14 C19 122.6(2) . . ?
C16 C15 C14 120.6(2) . . ?
C16 C15 C20 121.8(2) . . ?
C14 C15 C20 117.6(2) . . ?
C15 C16 C17 119.4(2) . . ?
C15 C16 C21 120.8(2) . . ?
C17 C16 C21 119.8(2) . . ?
C16 C17 C18 120.2(2) . . ?
C16 C17 C22 121.3(2) . . ?
C18 C17 C22 118.5(2) . . ?
C13 C18 C17 119.9(2) . . ?
C13 C18 C23 121.3(2) . . ?
C17 C18 C23 118.7(2) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 N7 106.0(2) . . ?
N2 C24 Ge1 128.6(2) . . ?
N7 C24 Ge1 125.1(2) . . ?
C26 C25 N2 106.9(3) . . ?
C26 C25 C28 131.4(3) . . ?
N2 C25 C28 121.7(3) . . ?
C25 C26 N7 106.7(3) . . ?
C25 C26 C29 131.5(3) . . ?
N7 C26 C29 121.7(3) . . ?
N2 C27 H27A 109.5 . . ?
N2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N7 C30 H30A 109.5 . . ?
N7 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N7 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 Ge2 C34 92.43(11) . . ?
C31 Ge2 C43 115.08(10) . . ?
C34 Ge2 C43 125.15(10) . . ?
C31 Ge2 C54 112.33(10) . . ?
C34 Ge2 C54 97.68(10) . . ?
C43 Ge2 C54 111.96(10) . . ?
C37 Si3 C39 107.34(15) . . ?
C37 Si3 C38 108.63(14) . . ?
C39 Si3 C38 110.85(16) . . ?
C37 Si3 C31 110.47(12) . . ?
C39 Si3 C31 111.91(13) . . ?
C38 Si3 C31 107.61(13) . . ?
C34 Si4 C42 110.41(13) . . ?
C34 Si4 C40 108.62(12) . . ?
C42 Si4 C40 109.53(14) . . ?
C34 Si4 C41 112.29(13) . . ?
C42 Si4 C41 108.71(14) . . ?
C40 Si4 C41 107.20(14) . . ?
C54 N5 C56 110.7(2) . . ?
C54 N5 C60 126.5(2) . . ?
C56 N5 C60 122.7(2) . . ?
C54 N8 C55 109.9(2) . . ?
C54 N8 C57 126.9(2) . . ?
C55 N8 C57 123.2(2) . . ?
C32 C31 Si3 125.6(2) . . ?
C32 C31 Ge2 105.11(18) . . ?
Si3 C31 Ge2 128.73(14) . . ?
C31 C32 C35 123.9(2) . . ?
C31 C32 C33 118.4(2) . . ?
C35 C32 C33 117.6(2) . . ?
C34 C33 C36 124.0(2) . . ?
C34 C33 C32 119.2(2) . . ?
C36 C33 C32 116.8(2) . . ?
C33 C34 Si4 127.57(19) . . ?
C33 C34 Ge2 103.54(17) . . ?
Si4 C34 Ge2 128.75(14) . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si3 C37 H37A 109.5 . . ?
Si3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
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 . . ?
Si4 C40 H40A 109.5 . . ?
Si4 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si4 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
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 . . ?
C48 C43 C44 120.3(2) . . ?
C48 C43 Ge2 117.68(19) . . ?
C44 C43 Ge2 121.95(19) . . ?
C45 C44 C43 119.5(3) . . ?
C45 C44 C49 117.6(3) . . ?
C43 C44 C49 122.8(2) . . ?
C46 C45 C44 119.8(3) . . ?
C46 C45 C50 120.5(3) . . ?
C44 C45 C50 119.7(3) . . ?
C47 C46 C45 120.7(2) . . ?
C47 C46 C51 120.1(3) . . ?
C45 C46 C51 119.2(3) . . ?
C46 C47 C48 120.1(3) . . ?
C46 C47 C52 119.2(3) . . ?
C48 C47 C52 120.8(3) . . ?
C43 C48 C47 119.4(2) . . ?
C43 C48 C53 121.2(2) . . ?
C47 C48 C53 119.3(2) . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N5 C54 N8 105.9(2) . . ?
N5 C54 Ge2 126.00(18) . . ?
N8 C54 Ge2 127.89(18) . . ?
C56 C55 N8 106.9(2) . . ?
C56 C55 C58 131.0(3) . . ?
N8 C55 C58 122.1(2) . . ?
C55 C56 N5 106.5(2) . . ?
C55 C56 C59 131.4(2) . . ?
N5 C56 C59 122.1(2) . . ?
N8 C57 H57A 109.5 . . ?
N8 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N8 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 H59A 109.5 . . ?
C56 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C56 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N5 C60 H60A 109.5 . . ?
N5 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N5 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O2 S1 O3 116.34(18) . . ?
O2 S1 O1 113.9(2) . . ?
O3 S1 O1 116.28(19) . . ?
O2 S1 C61 102.10(19) . . ?
O3 S1 C61 103.14(18) . . ?
O1 S1 C61 102.0(2) . . ?
F2 C61 F3 106.7(3) . . ?
F2 C61 F1 107.3(4) . . ?
F3 C61 F1 108.1(4) . . ?
F2 C61 S1 112.0(3) . . ?
F3 C61 S1 112.5(3) . . ?
F1 C61 S1 110.0(3) . . ?
O6 S2 O4 115.18(15) . . ?
O6 S2 O5 115.23(15) . . ?
O4 S2 O5 115.34(15) . . ?
O6 S2 C62 102.68(14) . . ?
O4 S2 C62 103.25(15) . . ?
O5 S2 C62 102.41(15) . . ?
F6 C62 F4 107.5(3) . . ?
F6 C62 F5 108.0(3) . . ?
F4 C62 F5 106.7(3) . . ?
F6 C62 S2 111.6(2) . . ?
F4 C62 S2 111.4(2) . . ?
F5 C62 S2 111.4(2) . . ?

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 Si1 C1 C2 -79.4(3) . . . . ?
C8 Si1 C1 C2 41.8(3) . . . . ?
C7 Si1 C1 C2 157.3(2) . . . . ?
C9 Si1 C1 Ge1 94.0(2) . . . . ?
C8 Si1 C1 Ge1 -144.78(19) . . . . ?
C7 Si1 C1 Ge1 -29.3(2) . . . . ?
Si1 C1 C2 C3 -171.36(19) . . . . ?
Ge1 C1 C2 C3 13.8(3) . . . . ?
Si1 C1 C2 C5 7.6(4) . . . . ?
Ge1 C1 C2 C5 -167.2(2) . . . . ?
C1 C2 C3 C4 -7.5(4) . . . . ?
C5 C2 C3 C4 173.5(2) . . . . ?
C1 C2 C3 C6 171.5(3) . . . . ?
C5 C2 C3 C6 -7.5(4) . . . . ?
C2 C3 C4 Si2 162.6(2) . . . . ?
C6 C3 C4 Si2 -16.3(4) . . . . ?
C2 C3 C4 Ge1 -3.8(3) . . . . ?
C6 C3 C4 Ge1 177.2(2) . . . . ?
C10 Si2 C4 C3 -177.5(3) . . . . ?
C11 Si2 C4 C3 -60.7(3) . . . . ?
C12 Si2 C4 C3 61.7(3) . . . . ?
C10 Si2 C4 Ge1 -13.8(2) . . . . ?
C11 Si2 C4 Ge1 102.9(2) . . . . ?
C12 Si2 C4 Ge1 -134.7(2) . . . . ?
C18 C13 C14 C15 -7.1(4) . . . . ?
Ge1 C13 C14 C15 173.85(19) . . . . ?
C18 C13 C14 C19 168.6(3) . . . . ?
Ge1 C13 C14 C19 -10.5(4) . . . . ?
C13 C14 C15 C16 3.5(4) . . . . ?
C19 C14 C15 C16 -172.4(2) . . . . ?
C13 C14 C15 C20 -179.3(2) . . . . ?
C19 C14 C15 C20 4.9(4) . . . . ?
C14 C15 C16 C17 2.3(4) . . . . ?
C20 C15 C16 C17 -174.9(2) . . . . ?
C14 C15 C16 C21 -179.9(2) . . . . ?
C20 C15 C16 C21 3.0(4) . . . . ?
C15 C16 C17 C18 -4.4(4) . . . . ?
C21 C16 C17 C18 177.7(2) . . . . ?
C15 C16 C17 C22 174.0(2) . . . . ?
C21 C16 C17 C22 -3.8(4) . . . . ?
C14 C13 C18 C17 5.0(4) . . . . ?
Ge1 C13 C18 C17 -175.93(19) . . . . ?
C14 C13 C18 C23 -172.2(3) . . . . ?
Ge1 C13 C18 C23 7.0(4) . . . . ?
C16 C17 C18 C13 0.8(4) . . . . ?
C22 C17 C18 C13 -177.7(2) . . . . ?
C16 C17 C18 C23 178.0(2) . . . . ?
C22 C17 C18 C23 -0.5(4) . . . . ?
C25 N2 C24 N7 -0.4(3) . . . . ?
C27 N2 C24 N7 179.1(3) . . . . ?
C25 N2 C24 Ge1 174.1(2) . . . . ?
C27 N2 C24 Ge1 -6.4(4) . . . . ?
C26 N7 C24 N2 0.8(3) . . . . ?
C30 N7 C24 N2 -175.4(3) . . . . ?
C26 N7 C24 Ge1 -173.97(19) . . . . ?
C30 N7 C24 Ge1 9.8(4) . . . . ?
C24 N2 C25 C26 -0.2(3) . . . . ?
C27 N2 C25 C26 -179.7(3) . . . . ?
C24 N2 C25 C28 -179.4(3) . . . . ?
C27 N2 C25 C28 1.1(4) . . . . ?
N2 C25 C26 N7 0.6(3) . . . . ?
C28 C25 C26 N7 179.8(3) . . . . ?
N2 C25 C26 C29 -179.6(3) . . . . ?
C28 C25 C26 C29 -0.4(6) . . . . ?
C24 N7 C26 C25 -0.9(3) . . . . ?
C30 N7 C26 C25 175.5(3) . . . . ?
C24 N7 C26 C29 179.2(3) . . . . ?
C30 N7 C26 C29 -4.3(4) . . . . ?
C37 Si3 C31 C32 175.4(2) . . . . ?
C39 Si3 C31 C32 -65.0(3) . . . . ?
C38 Si3 C31 C32 57.0(3) . . . . ?
C37 Si3 C31 Ge2 4.9(2) . . . . ?
C39 Si3 C31 Ge2 124.42(19) . . . . ?
C38 Si3 C31 Ge2 -113.56(18) . . . . ?
Si3 C31 C32 C35 8.0(4) . . . . ?
Ge2 C31 C32 C35 -179.6(2) . . . . ?
Si3 C31 C32 C33 -172.30(18) . . . . ?
Ge2 C31 C32 C33 0.1(3) . . . . ?
C31 C32 C33 C34 9.1(4) . . . . ?
C35 C32 C33 C34 -171.2(2) . . . . ?
C31 C32 C33 C36 -171.2(2) . . . . ?
C35 C32 C33 C36 8.5(4) . . . . ?
C36 C33 C34 Si4 -7.8(4) . . . . ?
C32 C33 C34 Si4 171.85(19) . . . . ?
C36 C33 C34 Ge2 168.2(2) . . . . ?
C32 C33 C34 Ge2 -12.2(3) . . . . ?
C42 Si4 C34 C33 91.0(3) . . . . ?
C40 Si4 C34 C33 -148.9(2) . . . . ?
C41 Si4 C34 C33 -30.5(3) . . . . ?
C42 Si4 C34 Ge2 -83.98(19) . . . . ?
C40 Si4 C34 Ge2 36.1(2) . . . . ?
C41 Si4 C34 Ge2 154.52(17) . . . . ?
C48 C43 C44 C45 5.4(4) . . . . ?
Ge2 C43 C44 C45 -177.8(2) . . . . ?
C48 C43 C44 C49 -171.4(2) . . . . ?
Ge2 C43 C44 C49 5.3(4) . . . . ?
C43 C44 C45 C46 -5.1(4) . . . . ?
C49 C44 C45 C46 172.0(3) . . . . ?
C43 C44 C45 C50 173.6(3) . . . . ?
C49 C44 C45 C50 -9.4(4) . . . . ?
C44 C45 C46 C47 1.9(4) . . . . ?
C50 C45 C46 C47 -176.7(3) . . . . ?
C44 C45 C46 C51 -178.1(3) . . . . ?
C50 C45 C46 C51 3.3(4) . . . . ?
C45 C46 C47 C48 1.0(4) . . . . ?
C51 C46 C47 C48 -179.0(3) . . . . ?
C45 C46 C47 C52 -178.8(3) . . . . ?
C51 C46 C47 C52 1.2(4) . . . . ?
C44 C43 C48 C47 -2.6(4) . . . . ?
Ge2 C43 C48 C47 -179.45(19) . . . . ?
C44 C43 C48 C53 174.8(2) . . . . ?
Ge2 C43 C48 C53 -2.0(3) . . . . ?
C46 C47 C48 C43 -0.6(4) . . . . ?
C52 C47 C48 C43 179.1(2) . . . . ?
C46 C47 C48 C53 -178.1(2) . . . . ?
C52 C47 C48 C53 1.7(4) . . . . ?
C56 N5 C54 N8 0.9(3) . . . . ?
C60 N5 C54 N8 -176.5(2) . . . . ?
C56 N5 C54 Ge2 175.73(18) . . . . ?
C60 N5 C54 Ge2 -1.6(4) . . . . ?
C55 N8 C54 N5 -0.3(3) . . . . ?
C57 N8 C54 N5 178.3(2) . . . . ?
C55 N8 C54 Ge2 -174.97(18) . . . . ?
C57 N8 C54 Ge2 3.5(4) . . . . ?
C54 N8 C55 C56 -0.5(3) . . . . ?
C57 N8 C55 C56 -179.0(2) . . . . ?
C54 N8 C55 C58 179.3(2) . . . . ?
C57 N8 C55 C58 0.7(4) . . . . ?
N8 C55 C56 N5 1.0(3) . . . . ?
C58 C55 C56 N5 -178.7(3) . . . . ?
N8 C55 C56 C59 -178.1(3) . . . . ?
C58 C55 C56 C59 2.2(5) . . . . ?
C54 N5 C56 C55 -1.2(3) . . . . ?
C60 N5 C56 C55 176.3(2) . . . . ?
C54 N5 C56 C59 178.0(2) . . . . ?
C60 N5 C56 C59 -4.5(4) . . . . ?
O2 S1 C61 F2 -179.7(3) . . . . ?
O3 S1 C61 F2 59.3(3) . . . . ?
O1 S1 C61 F2 -61.7(4) . . . . ?
O2 S1 C61 F3 -59.4(4) . . . . ?
O3 S1 C61 F3 179.5(3) . . . . ?
O1 S1 C61 F3 58.6(4) . . . . ?
O2 S1 C61 F1 61.1(3) . . . . ?
O3 S1 C61 F1 -60.0(3) . . . . ?
O1 S1 C61 F1 179.1(3) . . . . ?
O6 S2 C62 F6 -177.3(2) . . . . ?
O4 S2 C62 F6 62.6(3) . . . . ?
O5 S2 C62 F6 -57.5(3) . . . . ?
O6 S2 C62 F4 -57.1(3) . . . . ?
O4 S2 C62 F4 -177.1(2) . . . . ?
O5 S2 C62 F4 62.7(3) . . . . ?
O6 S2 C62 F5 61.9(3) . . . . ?
O4 S2 C62 F5 -58.1(3) . . . . ?
O5 S2 C62 F5 -178.3(2) . . . . ?

_refine_diff_density_max         0.619
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_ww145c
_database_code_depnum_ccdc_archive 'CCDC 2170132'
loop_
_audit_author_name
_audit_author_address
'Mark Schmidtmann'
;IfC CvO University Oldenburg
Germany
;
_audit_update_record             
;
2022-05-03 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     SiC4(C6H5)2(Si(CH3)3)2(C6H5)(CF3SO3)
_chemical_formula_sum            'C29 H33 F3 O3 S Si3'
_chemical_formula_weight         602.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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                   10.9773(3)
_cell_length_b                   18.0879(5)
_cell_length_c                   16.4184(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.7820(11)
_cell_angle_gamma                90
_cell_volume                     3191.29(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9862
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      29.93

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.259
_shelx_estimated_absorpt_T_min   0.945
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9272
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            140088
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.695
_diffrn_reflns_theta_max         30.034
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9347
_reflns_number_gt                8448
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+1.3000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9347
_refine_ls_number_parameters     475
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1596
_refine_ls_wR_factor_gt          0.1551
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.076
_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 0.33622(4) 0.09857(2) 0.56359(3) 0.03683(11) Uani 1 1 d . . . . .
Si2 Si 0.29046(4) 0.27084(2) 0.62271(3) 0.03594(11) Uani 1 1 d . . . . .
Si3 Si 0.40252(5) 0.43716(3) 0.68624(4) 0.05046(14) Uani 1 1 d . . . . .
O1 O 0.18061(13) 0.29881(8) 0.53732(9) 0.0561(3) Uani 1 1 d . . . . .
C1 C 0.38741(13) 0.19518(8) 0.59460(9) 0.0343(3) Uani 1 1 d . . . . .
C2 C 0.50310(14) 0.22470(8) 0.60573(9) 0.0346(3) Uani 1 1 d . . . . .
C3 C 0.51846(14) 0.30508(8) 0.63427(9) 0.0353(3) Uani 1 1 d . . . . .
C4 C 0.41593(15) 0.34041(9) 0.64879(10) 0.0399(3) Uani 1 1 d . . . . .
C5A C 0.6129(12) 0.1825(7) 0.6035(5) 0.0312(12) Uani 0.5 1 d . . P A 1
C6A C 0.6612(8) 0.1811(5) 0.5320(4) 0.0589(19) Uani 0.5 1 d . . P A 1
H6A H 0.620570 0.209845 0.486013 0.071 Uiso 0.5 1 calc R U P A 1
C7A C 0.7670(8) 0.1397(5) 0.5226(5) 0.0633(18) Uani 0.5 1 d . . P A 1
H7A H 0.795644 0.140550 0.471821 0.076 Uiso 0.5 1 calc R U P A 1
C8A C 0.8269(7) 0.0985(4) 0.5885(5) 0.0573(16) Uani 0.5 1 d . . P A 1
H8A H 0.899112 0.070916 0.584628 0.069 Uiso 0.5 1 calc R U P A 1
C9A C 0.7813(6) 0.0974(5) 0.6606(5) 0.0659(16) Uani 0.5 1 d . . P A 1
H9A H 0.822319 0.068560 0.706385 0.079 Uiso 0.5 1 calc R U P A 1
C10A C 0.6777(5) 0.1373(3) 0.6673(4) 0.0503(11) Uani 0.5 1 d . . P A 1
H10A H 0.648227 0.134119 0.717753 0.060 Uiso 0.5 1 calc R U P A 1
C5B C 0.6179(12) 0.1845(8) 0.5819(5) 0.0385(18) Uani 0.5 1 d . . P A 2
C6B C 0.6294(7) 0.1792(4) 0.5024(4) 0.0540(15) Uani 0.5 1 d . . P A 2
H6B H 0.566611 0.199269 0.459649 0.065 Uiso 0.5 1 calc R U P A 2
C7B C 0.7306(8) 0.1451(5) 0.4823(7) 0.091(3) Uani 0.5 1 d . . P A 2
H7B H 0.738774 0.141693 0.425961 0.109 Uiso 0.5 1 calc R U P A 2
C8B C 0.8191(8) 0.1162(6) 0.5442(9) 0.098(4) Uani 0.5 1 d . . P A 2
H8B H 0.890121 0.092849 0.530908 0.118 Uiso 0.5 1 calc R U P A 2
C9B C 0.8071(7) 0.1205(6) 0.6255(9) 0.118(5) Uani 0.5 1 d . . P A 2
H9B H 0.867451 0.098041 0.667979 0.142 Uiso 0.5 1 calc R U P A 2
C10B C 0.7043(6) 0.1586(4) 0.6462(6) 0.079(2) Uani 0.5 1 d . . P A 2
H10B H 0.696737 0.165489 0.702308 0.095 Uiso 0.5 1 calc R U P A 2
C11 C 0.64190(15) 0.34172(9) 0.64257(10) 0.0392(3) Uani 1 1 d . . . . .
C12 C 0.71475(19) 0.35743(13) 0.71994(13) 0.0554(5) Uani 1 1 d . . . . .
H12 H 0.689477 0.341088 0.768931 0.067 Uiso 1 1 calc R U . . .
C13 C 0.8251(2) 0.39718(15) 0.72607(16) 0.0693(6) Uani 1 1 d . . . . .
H13 H 0.873963 0.408534 0.779302 0.083 Uiso 1 1 calc R U . . .
C14 C 0.8635(2) 0.41998(14) 0.65568(17) 0.0669(6) Uani 1 1 d . . . . .
H14 H 0.938586 0.447176 0.660201 0.080 Uiso 1 1 calc R U . . .
C15 C 0.7932(2) 0.40345(13) 0.57877(16) 0.0670(6) Uani 1 1 d . . . . .
H15 H 0.820034 0.418900 0.529990 0.080 Uiso 1 1 calc R U . . .
C16 C 0.6827(2) 0.36408(12) 0.57206(12) 0.0541(5) Uani 1 1 d . . . . .
H16 H 0.634758 0.352457 0.518602 0.065 Uiso 1 1 calc R U . . .
C17 C 0.16352(19) 0.09462(12) 0.55207(18) 0.0648(6) Uani 1 1 d . . . . .
H17A H 0.124454 0.129112 0.508460 0.097 Uiso 1 1 calc R U . . .
H17B H 0.141131 0.108362 0.604859 0.097 Uiso 1 1 calc R U . . .
H17C H 0.134353 0.044310 0.536840 0.097 Uiso 1 1 calc R U . . .
C18 C 0.4072(2) 0.03266(11) 0.64679(13) 0.0600(5) Uani 1 1 d . . . . .
H18A H 0.375934 -0.017286 0.631778 0.090 Uiso 1 1 calc R U . . .
H18B H 0.385233 0.047255 0.699440 0.090 Uiso 1 1 calc R U . . .
H18C H 0.497928 0.033289 0.652991 0.090 Uiso 1 1 calc R U . . .
C19 C 0.3738(2) 0.07388(12) 0.46225(13) 0.0581(5) Uani 1 1 d . . . . .
H19A H 0.464309 0.071520 0.467912 0.087 Uiso 1 1 calc R U . . .
H19B H 0.339578 0.111415 0.420812 0.087 Uiso 1 1 calc R U . . .
H19C H 0.337346 0.025629 0.444311 0.087 Uiso 1 1 calc R U . . .
C20 C 0.2340(2) 0.46262(14) 0.66052(19) 0.0739(7) Uani 1 1 d . . . . .
H20A H 0.223529 0.513312 0.679037 0.111 Uiso 1 1 calc R U . . .
H20B H 0.186736 0.428634 0.688782 0.111 Uiso 1 1 calc R U . . .
H20C H 0.203264 0.459273 0.600241 0.111 Uiso 1 1 calc R U . . .
C21 C 0.4550(3) 0.43991(17) 0.80152(17) 0.0821(8) Uani 1 1 d . . . . .
H21A H 0.434844 0.488215 0.822356 0.123 Uiso 1 1 calc R U . . .
H21B H 0.545162 0.431988 0.816200 0.123 Uiso 1 1 calc R U . . .
H21C H 0.412668 0.400978 0.826633 0.123 Uiso 1 1 calc R U . . .
C22 C 0.4907(3) 0.50480(12) 0.6349(2) 0.0774(8) Uani 1 1 d . . . . .
H22A H 0.466311 0.499377 0.574388 0.116 Uiso 1 1 calc R U . . .
H22B H 0.580103 0.495444 0.652653 0.116 Uiso 1 1 calc R U . . .
H22C H 0.471942 0.555130 0.650751 0.116 Uiso 1 1 calc R U . . .
C23 C 0.19606(16) 0.24987(9) 0.70117(12) 0.0440(4) Uani 1 1 d . . . . .
C24 C 0.0682(2) 0.25495(16) 0.6866(2) 0.0739(7) Uani 1 1 d . . . . .
H24 H 0.023239 0.271886 0.634262 0.089 Uiso 1 1 calc R U . . .
C25 C 0.0042(3) 0.23485(17) 0.7498(2) 0.0894(10) Uani 1 1 d . . . . .
H25 H -0.084024 0.238276 0.739076 0.107 Uiso 1 1 calc R U . . .
C26 C 0.0654(3) 0.21091(15) 0.8250(2) 0.0791(8) Uani 1 1 d . . . . .
H26 H 0.021500 0.198430 0.867260 0.095 Uiso 1 1 calc R U . . .
C27 C 0.1895(4) 0.2052(2) 0.8384(2) 0.1051(12) Uani 1 1 d . . . . .
H27 H 0.233420 0.186859 0.890364 0.126 Uiso 1 1 calc R U . . .
C28 C 0.2560(3) 0.22559(18) 0.77777(16) 0.0783(8) Uani 1 1 d . . . . .
H28 H 0.344240 0.222507 0.790012 0.094 Uiso 1 1 calc R U . . .
S1A S 0.1591(3) 0.28767(13) 0.44068(16) 0.1274(14) Uani 0.5 1 d D . P B 1
F1A F 0.1353(10) 0.3945(4) 0.3339(3) 0.185(4) Uani 0.5 1 d D . P B 1
F2A F 0.2425(8) 0.4223(3) 0.4494(4) 0.138(2) Uani 0.5 1 d D . P B 1
F3A F 0.0585(14) 0.4098(6) 0.4396(8) 0.249(8) Uani 0.5 1 d D . P B 1
O2A O 0.0434(10) 0.2573(5) 0.4064(7) 0.234(6) Uani 0.5 1 d D . P B 1
O3A O 0.2881(8) 0.2723(6) 0.4193(4) 0.160(4) Uani 0.5 1 d D . P B 1
C29A C 0.1478(9) 0.3844(4) 0.4115(4) 0.101(2) Uani 0.5 1 d D . P B 1
S1B S 0.19470(16) 0.31398(12) 0.45032(9) 0.0738(5) Uani 0.5 1 d D . P B 2
F1B F 0.0336(5) 0.3812(3) 0.3413(2) 0.1045(14) Uani 0.5 1 d D . P B 2
F2B F 0.0498(5) 0.4288(3) 0.4589(4) 0.0910(12) Uani 0.5 1 d D . P B 2
F3B F -0.0404(4) 0.3275(4) 0.4360(2) 0.1129(15) Uani 0.5 1 d D . P B 2
O2B O 0.1672(11) 0.2446(3) 0.4055(4) 0.145(3) Uani 0.5 1 d D . P B 2
O3B O 0.2897(5) 0.3670(6) 0.4458(4) 0.135(3) Uani 0.5 1 d D . P B 2
C29B C 0.0483(7) 0.3672(4) 0.4207(3) 0.0761(15) Uani 0.5 1 d D . P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C19 1.849(2) . ?
Si1 C18 1.860(2) . ?
Si1 C17 1.868(2) . ?
Si1 C1 1.8740(15) . ?
Si2 O1 1.7278(14) . ?
Si2 C1 1.8489(15) . ?
Si2 C23 1.8499(17) . ?
Si2 C4 1.8502(17) . ?
Si3 C21 1.863(3) . ?
Si3 C22 1.864(2) . ?
Si3 C20 1.869(3) . ?
Si3 C4 1.8707(16) . ?
O1 S1B 1.493(2) . ?
O1 S1A 1.569(3) . ?
C1 C2 1.355(2) . ?
C2 C5A 1.433(13) . ?
C2 C3 1.526(2) . ?
C2 C5B 1.573(12) . ?
C3 C4 1.357(2) . ?
C3 C11 1.489(2) . ?
C5A C6A 1.383(9) . ?
C5A C10A 1.403(13) . ?
C6A C7A 1.417(12) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.366(10) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.375(12) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.370(10) . ?
C9A H9A 0.9500 . ?
C10A H10A 0.9500 . ?
C5B C6B 1.338(9) . ?
C5B C10B 1.351(15) . ?
C6B C7B 1.369(11) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.359(14) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.370(17) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.421(12) . ?
C9B H9B 0.9500 . ?
C10B H10B 0.9500 . ?
C11 C16 1.384(2) . ?
C11 C12 1.385(3) . ?
C12 C13 1.394(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.372(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.372(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.367(3) . ?
C23 C24 1.378(3) . ?
C24 C25 1.414(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.351(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.338(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.399(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
S1A O2A 1.392(7) . ?
S1A O3A 1.552(8) . ?
S1A C29A 1.812(6) . ?
F1A C29A 1.266(8) . ?
F2A C29A 1.293(9) . ?
F3A C29A 1.253(13) . ?
S1B O3B 1.430(7) . ?
S1B O2B 1.454(6) . ?
S1B C29B 1.851(7) . ?
F1B C29B 1.305(7) . ?
F2B C29B 1.278(9) . ?
F3B C29B 1.275(9) . ?

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
C19 Si1 C18 111.66(10) . . ?
C19 Si1 C17 107.93(12) . . ?
C18 Si1 C17 108.32(12) . . ?
C19 Si1 C1 111.11(9) . . ?
C18 Si1 C1 109.92(9) . . ?
C17 Si1 C1 107.76(8) . . ?
O1 Si2 C1 110.86(7) . . ?
O1 Si2 C23 103.16(8) . . ?
C1 Si2 C23 117.06(7) . . ?
O1 Si2 C4 110.60(8) . . ?
C1 Si2 C4 97.01(7) . . ?
C23 Si2 C4 118.33(8) . . ?
C21 Si3 C22 111.11(15) . . ?
C21 Si3 C20 108.03(14) . . ?
C22 Si3 C20 108.50(14) . . ?
C21 Si3 C4 109.27(11) . . ?
C22 Si3 C4 112.48(9) . . ?
C20 Si3 C4 107.27(10) . . ?
S1B O1 Si2 129.68(11) . . ?
S1A O1 Si2 135.98(15) . . ?
C2 C1 Si2 104.25(11) . . ?
C2 C1 Si1 128.66(11) . . ?
Si2 C1 Si1 127.02(8) . . ?
C1 C2 C5A 123.8(5) . . ?
C1 C2 C3 117.28(13) . . ?
C5A C2 C3 118.3(5) . . ?
C1 C2 C5B 124.1(5) . . ?
C3 C2 C5B 118.2(5) . . ?
C4 C3 C11 123.10(14) . . ?
C4 C3 C2 117.31(13) . . ?
C11 C3 C2 119.56(13) . . ?
C3 C4 Si2 104.12(11) . . ?
C3 C4 Si3 128.47(12) . . ?
Si2 C4 Si3 127.41(9) . . ?
C6A C5A C10A 113.5(10) . . ?
C6A C5A C2 120.1(9) . . ?
C10A C5A C2 126.3(6) . . ?
C5A C6A C7A 124.5(8) . . ?
C5A C6A H6A 117.7 . . ?
C7A C6A H6A 117.7 . . ?
C8A C7A C6A 118.3(7) . . ?
C8A C7A H7A 120.8 . . ?
C6A C7A H7A 120.8 . . ?
C7A C8A C9A 119.2(7) . . ?
C7A C8A H8A 120.4 . . ?
C9A C8A H8A 120.4 . . ?
C10A C9A C8A 121.1(6) . . ?
C10A C9A H9A 119.5 . . ?
C8A C9A H9A 119.5 . . ?
C9A C10A C5A 123.3(6) . . ?
C9A C10A H10A 118.4 . . ?
C5A C10A H10A 118.4 . . ?
C6B C5B C10B 123.1(10) . . ?
C6B C5B C2 121.0(10) . . ?
C10B C5B C2 115.8(6) . . ?
C5B C6B C7B 120.6(10) . . ?
C5B C6B H6B 119.7 . . ?
C7B C6B H6B 119.7 . . ?
C8B C7B C6B 119.0(9) . . ?
C8B C7B H7B 120.5 . . ?
C6B C7B H7B 120.5 . . ?
C7B C8B C9B 120.6(8) . . ?
C7B C8B H8B 119.7 . . ?
C9B C8B H8B 119.7 . . ?
C8B C9B C10B 120.0(9) . . ?
C8B C9B H9B 120.0 . . ?
C10B C9B H9B 120.0 . . ?
C5B C10B C9B 116.4(9) . . ?
C5B C10B H10B 121.8 . . ?
C9B C10B H10B 121.8 . . ?
C16 C11 C12 118.84(16) . . ?
C16 C11 C3 119.80(15) . . ?
C12 C11 C3 121.28(15) . . ?
C11 C12 C13 120.15(19) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 119.89(19) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.1(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 120.59(19) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 117.6(2) . . ?
C28 C23 Si2 118.27(15) . . ?
C24 C23 Si2 124.12(18) . . ?
C23 C24 C25 119.8(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 121.6(3) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C27 C26 C25 118.4(2) . . ?
C27 C26 H26 120.8 . . ?
C25 C26 H26 120.8 . . ?
C26 C27 C28 121.6(3) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C23 C28 C27 121.1(3) . . ?
C23 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
O2A S1A O3A 129.6(7) . . ?
O2A S1A O1 113.3(7) . . ?
O3A S1A O1 107.2(3) . . ?
O2A S1A C29A 105.4(5) . . ?
O3A S1A C29A 97.5(5) . . ?
O1 S1A C29A 97.6(3) . . ?
F3A C29A F1A 112.7(9) . . ?
F3A C29A F2A 104.0(10) . . ?
F1A C29A F2A 108.6(9) . . ?
F3A C29A S1A 105.8(8) . . ?
F1A C29A S1A 113.2(6) . . ?
F2A C29A S1A 112.3(5) . . ?
O3B S1B O2B 129.1(5) . . ?
O3B S1B O1 113.1(3) . . ?
O2B S1B O1 105.9(3) . . ?
O3B S1B C29B 104.0(4) . . ?
O2B S1B C29B 103.7(5) . . ?
O1 S1B C29B 95.3(2) . . ?
F3B C29B F2B 109.2(7) . . ?
F3B C29B F1B 111.3(5) . . ?
F2B C29B F1B 107.9(6) . . ?
F3B C29B S1B 108.2(5) . . ?
F2B C29B S1B 113.6(5) . . ?
F1B C29B S1B 106.7(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
C1 Si2 O1 S1B -45.11(19) . . . . ?
C23 Si2 O1 S1B -171.21(17) . . . . ?
C4 Si2 O1 S1B 61.31(19) . . . . ?
C1 Si2 O1 S1A -14.7(2) . . . . ?
C23 Si2 O1 S1A -140.8(2) . . . . ?
C4 Si2 O1 S1A 91.7(2) . . . . ?
O1 Si2 C1 C2 115.23(11) . . . . ?
C23 Si2 C1 C2 -126.85(12) . . . . ?
C4 Si2 C1 C2 0.00(12) . . . . ?
O1 Si2 C1 Si1 -67.74(12) . . . . ?
C23 Si2 C1 Si1 50.18(13) . . . . ?
C4 Si2 C1 Si1 177.03(10) . . . . ?
C19 Si1 C1 C2 -58.23(17) . . . . ?
C18 Si1 C1 C2 65.88(17) . . . . ?
C17 Si1 C1 C2 -176.27(16) . . . . ?
C19 Si1 C1 Si2 125.45(12) . . . . ?
C18 Si1 C1 Si2 -110.44(12) . . . . ?
C17 Si1 C1 Si2 7.41(15) . . . . ?
Si2 C1 C2 C5A 170.1(4) . . . . ?
Si1 C1 C2 C5A -6.8(4) . . . . ?
Si2 C1 C2 C3 -0.94(16) . . . . ?
Si1 C1 C2 C3 -177.91(11) . . . . ?
Si2 C1 C2 C5B -174.0(5) . . . . ?
Si1 C1 C2 C5B 9.1(5) . . . . ?
C1 C2 C3 C4 1.9(2) . . . . ?
C5A C2 C3 C4 -169.6(4) . . . . ?
C5B C2 C3 C4 175.4(4) . . . . ?
C1 C2 C3 C11 -176.33(14) . . . . ?
C5A C2 C3 C11 12.1(4) . . . . ?
C5B C2 C3 C11 -2.9(5) . . . . ?
C11 C3 C4 Si2 176.52(12) . . . . ?
C2 C3 C4 Si2 -1.67(17) . . . . ?
C11 C3 C4 Si3 -3.3(2) . . . . ?
C2 C3 C4 Si3 178.49(12) . . . . ?
O1 Si2 C4 C3 -114.46(12) . . . . ?
C1 Si2 C4 C3 0.98(12) . . . . ?
C23 Si2 C4 C3 126.92(12) . . . . ?
O1 Si2 C4 Si3 65.37(13) . . . . ?
C1 Si2 C4 Si3 -179.19(11) . . . . ?
C23 Si2 C4 Si3 -53.24(15) . . . . ?
C21 Si3 C4 C3 -81.46(19) . . . . ?
C22 Si3 C4 C3 42.4(2) . . . . ?
C20 Si3 C4 C3 161.66(17) . . . . ?
C21 Si3 C4 Si2 98.75(15) . . . . ?
C22 Si3 C4 Si2 -137.36(15) . . . . ?
C20 Si3 C4 Si2 -18.13(16) . . . . ?
C1 C2 C5A C6A 98.8(9) . . . . ?
C3 C2 C5A C6A -90.2(10) . . . . ?
C1 C2 C5A C10A -77.9(11) . . . . ?
C3 C2 C5A C10A 93.1(10) . . . . ?
C10A C5A C6A C7A -1.2(15) . . . . ?
C2 C5A C6A C7A -178.2(8) . . . . ?
C5A C6A C7A C8A -0.5(15) . . . . ?
C6A C7A C8A C9A 1.3(13) . . . . ?
C7A C8A C9A C10A -0.4(12) . . . . ?
C8A C9A C10A C5A -1.4(12) . . . . ?
C6A C5A C10A C9A 2.1(13) . . . . ?
C2 C5A C10A C9A 178.9(8) . . . . ?
C1 C2 C5B C6B 75.6(11) . . . . ?
C3 C2 C5B C6B -97.4(10) . . . . ?
C1 C2 C5B C10B -106.6(9) . . . . ?
C3 C2 C5B C10B 80.4(10) . . . . ?
C10B C5B C6B C7B 1.4(17) . . . . ?
C2 C5B C6B C7B 179.0(8) . . . . ?
C5B C6B C7B C8B 0.4(14) . . . . ?
C6B C7B C8B C9B 0.5(14) . . . . ?
C7B C8B C9B C10B -3.1(15) . . . . ?
C6B C5B C10B C9B -3.8(16) . . . . ?
C2 C5B C10B C9B 178.5(8) . . . . ?
C8B C9B C10B C5B 4.6(15) . . . . ?
C4 C3 C11 C16 -102.7(2) . . . . ?
C2 C3 C11 C16 75.5(2) . . . . ?
C4 C3 C11 C12 74.0(2) . . . . ?
C2 C3 C11 C12 -107.83(19) . . . . ?
C16 C11 C12 C13 2.0(3) . . . . ?
C3 C11 C12 C13 -174.7(2) . . . . ?
C11 C12 C13 C14 -1.1(4) . . . . ?
C12 C13 C14 C15 -0.2(4) . . . . ?
C13 C14 C15 C16 0.5(4) . . . . ?
C12 C11 C16 C15 -1.8(3) . . . . ?
C3 C11 C16 C15 175.0(2) . . . . ?
C14 C15 C16 C11 0.5(4) . . . . ?
O1 Si2 C23 C28 179.9(2) . . . . ?
C1 Si2 C23 C28 57.9(2) . . . . ?
C4 Si2 C23 C28 -57.7(2) . . . . ?
O1 Si2 C23 C24 2.0(2) . . . . ?
C1 Si2 C23 C24 -119.99(19) . . . . ?
C4 Si2 C23 C24 124.47(19) . . . . ?
C28 C23 C24 C25 -0.4(4) . . . . ?
Si2 C23 C24 C25 177.5(2) . . . . ?
C23 C24 C25 C26 0.3(4) . . . . ?
C24 C25 C26 C27 -1.2(5) . . . . ?
C25 C26 C27 C28 2.1(6) . . . . ?
C24 C23 C28 C27 1.3(4) . . . . ?
Si2 C23 C28 C27 -176.7(3) . . . . ?
C26 C27 C28 C23 -2.2(6) . . . . ?
Si2 O1 S1A O2A 123.9(5) . . . . ?
Si2 O1 S1A O3A -25.4(5) . . . . ?
Si2 O1 S1A C29A -125.7(4) . . . . ?
O2A S1A C29A F3A 57.6(11) . . . . ?
O3A S1A C29A F3A -167.8(9) . . . . ?
O1 S1A C29A F3A -59.2(9) . . . . ?
O2A S1A C29A F1A -66.3(11) . . . . ?
O3A S1A C29A F1A 68.4(9) . . . . ?
O1 S1A C29A F1A 176.9(8) . . . . ?
O2A S1A C29A F2A 170.3(9) . . . . ?
O3A S1A C29A F2A -55.0(7) . . . . ?
O1 S1A C29A F2A 53.5(7) . . . . ?
Si2 O1 S1B O3B -54.9(5) . . . . ?
Si2 O1 S1B O2B 91.6(5) . . . . ?
Si2 O1 S1B C29B -162.5(3) . . . . ?
O3B S1B C29B F3B -169.6(5) . . . . ?
O2B S1B C29B F3B 53.6(5) . . . . ?
O1 S1B C29B F3B -54.2(4) . . . . ?
O3B S1B C29B F2B -48.2(7) . . . . ?
O2B S1B C29B F2B 175.0(6) . . . . ?
O1 S1B C29B F2B 67.2(6) . . . . ?
O3B S1B C29B F1B 70.6(6) . . . . ?
O2B S1B C29B F1B -66.2(6) . . . . ?
O1 S1B C29B F1B -174.0(5) . . . . ?

_refine_diff_density_max         0.491
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_ww144
_database_code_depnum_ccdc_archive 'CCDC 2170131'
loop_
_audit_author_name
_audit_author_address
'Mark Schmidtmann'
;IfC CvO University Oldenburg
Germany
;
_audit_update_record             
;
2022-05-03 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     SiClC4(C6H5)2(Si(CH3)3)2(C6H5)
_chemical_formula_sum            'C28 H33 Cl Si3'
_chemical_formula_weight         489.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   21.5478(8)
_cell_length_b                   6.5819(2)
_cell_length_c                   22.2436(8)
_cell_angle_alpha                90
_cell_angle_beta                 118.1815(13)
_cell_angle_gamma                90
_cell_volume                     2780.74(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9290
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      34.08

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.281
_shelx_estimated_absorpt_T_min   0.896
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9251
_exptl_absorpt_correction_T_max  0.9863
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   
;
 numerical absorption correction followed by correction based on
 symmetry-related measurements (multi-scan)
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            112810
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.811
_diffrn_reflns_theta_max         34.971
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12238
_reflns_number_gt                9877
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+0.7500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12238
_refine_ls_number_parameters     295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0927
_refine_ls_wR_factor_gt          0.0850
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.27335(2) -0.32816(3) 0.46590(2) 0.02616(5) Uani 1 1 d . . . . .
Si1 Si 0.27895(2) -0.01267(4) 0.46165(2) 0.01458(5) Uani 1 1 d . . . . .
Si2 Si 0.10576(2) 0.06223(4) 0.37721(2) 0.01460(5) Uani 1 1 d . . . . .
Si3 Si 0.43431(2) 0.05508(4) 0.59781(2) 0.01812(5) Uani 1 1 d . . . . .
C1 C 0.19445(4) 0.08841(12) 0.45352(4) 0.01395(13) Uani 1 1 d . . . . .
C2 C 0.21291(4) 0.17116(12) 0.51575(4) 0.01338(12) Uani 1 1 d . . . . .
C3 C 0.29087(4) 0.17197(12) 0.56789(4) 0.01451(13) Uani 1 1 d . . . . .
C4 C 0.33639(4) 0.08703(13) 0.54880(4) 0.01626(14) Uani 1 1 d . . . . .
C5 C 0.16176(4) 0.25048(12) 0.53738(4) 0.01336(13) Uani 1 1 d . . . . .
C6 C 0.16007(5) 0.45522(13) 0.55315(4) 0.01692(14) Uani 1 1 d . . . . .
H6 H 0.191391 0.549062 0.549100 0.020 Uiso 1 1 calc R U . . .
C7 C 0.11250(5) 0.52196(14) 0.57482(5) 0.02105(16) Uani 1 1 d . . . . .
H7 H 0.111308 0.661491 0.585147 0.025 Uiso 1 1 calc R U . . .
C8 C 0.06671(5) 0.38551(15) 0.58142(5) 0.02183(16) Uani 1 1 d . . . . .
H8 H 0.034637 0.431525 0.596565 0.026 Uiso 1 1 calc R U . . .
C9 C 0.06811(5) 0.18233(14) 0.56582(5) 0.02047(16) Uani 1 1 d . . . . .
H9 H 0.036915 0.088783 0.570201 0.025 Uiso 1 1 calc R U . . .
C10 C 0.11525(4) 0.11510(13) 0.54370(4) 0.01721(14) Uani 1 1 d . . . . .
H10 H 0.115765 -0.024244 0.532815 0.021 Uiso 1 1 calc R U . . .
C11 C 0.31074(4) 0.25489(14) 0.63713(4) 0.01656(14) Uani 1 1 d . . . . .
C12 C 0.34187(5) 0.44530(15) 0.65748(5) 0.02222(16) Uani 1 1 d . . . . .
H12 H 0.353055 0.522933 0.627875 0.027 Uiso 1 1 calc R U . . .
C13 C 0.35669(6) 0.52225(18) 0.72144(5) 0.0284(2) Uani 1 1 d . . . . .
H13 H 0.377588 0.652670 0.735044 0.034 Uiso 1 1 calc R U . . .
C14 C 0.34100(6) 0.4089(2) 0.76523(5) 0.0303(2) Uani 1 1 d . . . . .
H14 H 0.351140 0.461782 0.808651 0.036 Uiso 1 1 calc R U . . .
C15 C 0.31058(6) 0.2188(2) 0.74547(5) 0.0293(2) Uani 1 1 d . . . . .
H15 H 0.300274 0.140573 0.775546 0.035 Uiso 1 1 calc R U . . .
C16 C 0.29510(5) 0.14237(16) 0.68159(5) 0.02295(17) Uani 1 1 d . . . . .
H16 H 0.273699 0.012521 0.668065 0.028 Uiso 1 1 calc R U . . .
C17 C 0.11599(6) 0.1255(2) 0.30054(5) 0.0321(2) Uani 1 1 d . . . . .
H17A H 0.129033 0.268823 0.302314 0.048 Uiso 1 1 calc R U . . .
H17B H 0.071404 0.100699 0.259221 0.048 Uiso 1 1 calc R U . . .
H17C H 0.152905 0.040072 0.299854 0.048 Uiso 1 1 calc R U . . .
C18 C 0.03700(5) 0.23631(14) 0.37624(5) 0.02015(15) Uani 1 1 d . . . . .
H18A H 0.026365 0.198781 0.413034 0.030 Uiso 1 1 calc R U . . .
H18B H -0.005798 0.225094 0.332279 0.030 Uiso 1 1 calc R U . . .
H18C H 0.054303 0.376513 0.382905 0.030 Uiso 1 1 calc R U . . .
C19 C 0.07742(5) -0.20831(15) 0.37215(6) 0.02642(19) Uani 1 1 d . . . . .
H19A H 0.111147 -0.296707 0.366897 0.040 Uiso 1 1 calc R U . . .
H19B H 0.030645 -0.225554 0.332869 0.040 Uiso 1 1 calc R U . . .
H19C H 0.075612 -0.244566 0.414024 0.040 Uiso 1 1 calc R U . . .
C20 C 0.45886(6) -0.13671(18) 0.55087(6) 0.0298(2) Uani 1 1 d . . . . .
H20A H 0.435597 -0.266085 0.549228 0.045 Uiso 1 1 calc R U . . .
H20B H 0.510014 -0.156062 0.574410 0.045 Uiso 1 1 calc R U . . .
H20C H 0.443841 -0.088643 0.504318 0.045 Uiso 1 1 calc R U . . .
C21 C 0.47950(6) 0.29891(17) 0.59999(6) 0.0304(2) Uani 1 1 d . . . . .
H21A H 0.462880 0.348434 0.553336 0.046 Uiso 1 1 calc R U . . .
H21B H 0.530468 0.276433 0.621561 0.046 Uiso 1 1 calc R U . . .
H21C H 0.468899 0.399908 0.626216 0.046 Uiso 1 1 calc R U . . .
C22 C 0.46339(5) -0.03669(19) 0.68666(5) 0.0295(2) Uani 1 1 d . . . . .
H22A H 0.447678 0.059129 0.710414 0.044 Uiso 1 1 calc R U . . .
H22B H 0.514863 -0.046607 0.711047 0.044 Uiso 1 1 calc R U . . .
H22C H 0.442876 -0.170722 0.685117 0.044 Uiso 1 1 calc R U . . .
C23 C 0.30503(4) 0.04824(14) 0.39495(4) 0.01754(14) Uani 1 1 d . . . . .
C24 C 0.30042(5) -0.09343(18) 0.34608(5) 0.02614(19) Uani 1 1 d . . . . .
H24 H 0.284383 -0.227256 0.347015 0.031 Uiso 1 1 calc R U . . .
C25 C 0.31905(6) -0.0406(2) 0.29612(5) 0.0344(3) Uani 1 1 d . . . . .
H25 H 0.315225 -0.137804 0.262963 0.041 Uiso 1 1 calc R U . . .
C26 C 0.34305(6) 0.1526(2) 0.29475(6) 0.0354(3) Uani 1 1 d . . . . .
H26 H 0.356098 0.187902 0.260832 0.043 Uiso 1 1 calc R U . . .
C27 C 0.34823(6) 0.2960(2) 0.34272(6) 0.0322(2) Uani 1 1 d . . . . .
H27 H 0.364584 0.429134 0.341481 0.039 Uiso 1 1 calc R U . . .
C28 C 0.32940(5) 0.24406(16) 0.39274(5) 0.02355(17) Uani 1 1 d . . . . .
H28 H 0.333115 0.342283 0.425569 0.028 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Si1 2.0847(3) . ?
Si1 C4 1.8585(9) . ?
Si1 C23 1.8615(9) . ?
Si1 C1 1.8653(8) . ?
Si2 C18 1.8650(9) . ?
Si2 C17 1.8668(10) . ?
Si2 C19 1.8685(10) . ?
Si2 C1 1.8706(8) . ?
Si3 C21 1.8659(11) . ?
Si3 C20 1.8669(11) . ?
Si3 C22 1.8692(10) . ?
Si3 C4 1.8741(8) . ?
C1 C2 1.3604(11) . ?
C2 C5 1.4899(11) . ?
C2 C3 1.5254(11) . ?
C3 C4 1.3596(11) . ?
C3 C11 1.4933(11) . ?
C5 C10 1.3969(11) . ?
C5 C6 1.3973(12) . ?
C6 C7 1.3938(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.3924(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.3855(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.3933(12) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.3924(13) . ?
C11 C16 1.3983(13) . ?
C12 C13 1.3979(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.3893(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.3841(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.3914(13) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.3996(13) . ?
C23 C28 1.4013(14) . ?
C24 C25 1.3921(15) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.3887(18) . ?
C26 H26 0.9500 . ?
C27 C28 1.3948(14) . ?
C27 H27 0.9500 . ?
C28 H28 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
C4 Si1 C23 116.89(4) . . ?
C4 Si1 C1 96.54(4) . . ?
C23 Si1 C1 119.62(4) . . ?
C4 Si1 Cl1 109.19(3) . . ?
C23 Si1 Cl1 107.24(3) . . ?
C1 Si1 Cl1 106.56(3) . . ?
C18 Si2 C17 106.76(5) . . ?
C18 Si2 C19 110.46(5) . . ?
C17 Si2 C19 109.49(6) . . ?
C18 Si2 C1 114.80(4) . . ?
C17 Si2 C1 107.31(4) . . ?
C19 Si2 C1 107.89(4) . . ?
C21 Si3 C20 108.29(6) . . ?
C21 Si3 C22 109.89(5) . . ?
C20 Si3 C22 109.32(5) . . ?
C21 Si3 C4 110.43(5) . . ?
C20 Si3 C4 106.80(4) . . ?
C22 Si3 C4 112.00(4) . . ?
C2 C1 Si1 103.96(6) . . ?
C2 C1 Si2 129.99(6) . . ?
Si1 C1 Si2 125.96(4) . . ?
C1 C2 C5 124.29(7) . . ?
C1 C2 C3 117.58(7) . . ?
C5 C2 C3 118.05(7) . . ?
C4 C3 C11 125.08(7) . . ?
C4 C3 C2 117.31(7) . . ?
C11 C3 C2 117.50(7) . . ?
C3 C4 Si1 104.35(6) . . ?
C3 C4 Si3 130.13(6) . . ?
Si1 C4 Si3 125.41(5) . . ?
C10 C5 C6 119.00(7) . . ?
C10 C5 C2 118.97(7) . . ?
C6 C5 C2 122.00(7) . . ?
C7 C6 C5 120.09(8) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 C6 120.45(8) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C7 119.71(8) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 120.06(8) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C5 120.68(8) . . ?
C9 C10 H10 119.7 . . ?
C5 C10 H10 119.7 . . ?
C12 C11 C16 119.13(8) . . ?
C12 C11 C3 121.57(8) . . ?
C16 C11 C3 119.24(8) . . ?
C11 C12 C13 120.02(9) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.32(10) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 119.89(9) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.03(10) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.60(10) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 118.41(8) . . ?
C24 C23 Si1 122.55(8) . . ?
C28 C23 Si1 119.03(7) . . ?
C25 C24 C23 120.81(11) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C24 120.03(10) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.30(9) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C26 C27 C28 119.90(11) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C23 120.55(10) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?

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
C4 Si1 C1 C2 -4.81(6) . . . . ?
C23 Si1 C1 C2 -130.88(6) . . . . ?
Cl1 Si1 C1 C2 107.47(5) . . . . ?
C4 Si1 C1 Si2 178.40(5) . . . . ?
C23 Si1 C1 Si2 52.34(7) . . . . ?
Cl1 Si1 C1 Si2 -69.31(5) . . . . ?
C18 Si2 C1 C2 19.69(9) . . . . ?
C17 Si2 C1 C2 138.17(9) . . . . ?
C19 Si2 C1 C2 -103.94(9) . . . . ?
C18 Si2 C1 Si1 -164.39(5) . . . . ?
C17 Si2 C1 Si1 -45.91(7) . . . . ?
C19 Si2 C1 Si1 71.98(6) . . . . ?
Si1 C1 C2 C5 -172.48(6) . . . . ?
Si2 C1 C2 C5 4.12(13) . . . . ?
Si1 C1 C2 C3 4.07(9) . . . . ?
Si2 C1 C2 C3 -179.33(6) . . . . ?
C1 C2 C3 C4 -0.95(11) . . . . ?
C5 C2 C3 C4 175.82(7) . . . . ?
C1 C2 C3 C11 -177.48(7) . . . . ?
C5 C2 C3 C11 -0.71(11) . . . . ?
C11 C3 C4 Si1 173.44(7) . . . . ?
C2 C3 C4 Si1 -2.80(9) . . . . ?
C11 C3 C4 Si3 -2.70(14) . . . . ?
C2 C3 C4 Si3 -178.94(6) . . . . ?
C23 Si1 C4 C3 132.37(6) . . . . ?
C1 Si1 C4 C3 4.35(6) . . . . ?
Cl1 Si1 C4 C3 -105.74(6) . . . . ?
C23 Si1 C4 Si3 -51.26(7) . . . . ?
C1 Si1 C4 Si3 -179.27(5) . . . . ?
Cl1 Si1 C4 Si3 70.63(6) . . . . ?
C21 Si3 C4 C3 -78.57(10) . . . . ?
C20 Si3 C4 C3 163.90(9) . . . . ?
C22 Si3 C4 C3 44.26(10) . . . . ?
C21 Si3 C4 Si1 106.03(7) . . . . ?
C20 Si3 C4 Si1 -11.50(7) . . . . ?
C22 Si3 C4 Si1 -131.15(6) . . . . ?
C1 C2 C5 C10 65.06(11) . . . . ?
C3 C2 C5 C10 -111.48(9) . . . . ?
C1 C2 C5 C6 -116.55(9) . . . . ?
C3 C2 C5 C6 66.90(10) . . . . ?
C10 C5 C6 C7 -0.01(13) . . . . ?
C2 C5 C6 C7 -178.39(8) . . . . ?
C5 C6 C7 C8 0.48(14) . . . . ?
C6 C7 C8 C9 -0.51(15) . . . . ?
C7 C8 C9 C10 0.08(14) . . . . ?
C8 C9 C10 C5 0.38(14) . . . . ?
C6 C5 C10 C9 -0.42(13) . . . . ?
C2 C5 C10 C9 178.01(8) . . . . ?
C4 C3 C11 C12 78.65(12) . . . . ?
C2 C3 C11 C12 -105.12(9) . . . . ?
C4 C3 C11 C16 -104.01(10) . . . . ?
C2 C3 C11 C16 72.22(10) . . . . ?
C16 C11 C12 C13 -0.41(14) . . . . ?
C3 C11 C12 C13 176.93(9) . . . . ?
C11 C12 C13 C14 0.51(16) . . . . ?
C12 C13 C14 C15 0.03(17) . . . . ?
C13 C14 C15 C16 -0.65(17) . . . . ?
C14 C15 C16 C11 0.75(16) . . . . ?
C12 C11 C16 C15 -0.22(14) . . . . ?
C3 C11 C16 C15 -177.62(9) . . . . ?
C4 Si1 C23 C24 139.31(8) . . . . ?
C1 Si1 C23 C24 -104.90(8) . . . . ?
Cl1 Si1 C23 C24 16.41(8) . . . . ?
C4 Si1 C23 C28 -41.56(8) . . . . ?
C1 Si1 C23 C28 74.23(8) . . . . ?
Cl1 Si1 C23 C28 -164.46(6) . . . . ?
C28 C23 C24 C25 -0.51(14) . . . . ?
Si1 C23 C24 C25 178.62(8) . . . . ?
C23 C24 C25 C26 0.64(16) . . . . ?
C24 C25 C26 C27 -0.53(17) . . . . ?
C25 C26 C27 C28 0.29(16) . . . . ?
C26 C27 C28 C23 -0.17(15) . . . . ?
C24 C23 C28 C27 0.28(14) . . . . ?
Si1 C23 C28 C27 -178.89(8) . . . . ?

_refine_diff_density_max         0.593
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_ww151_5
_database_code_depnum_ccdc_archive 'CCDC 2170134'
loop_
_audit_author_name
_audit_author_address
'Mark Schmidtmann'
;IfC CvO University Oldenburg
Germany
;
_audit_update_record             
;
2022-05-03 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     
'[SiC4(C6H5)2(Si(CH3)3)2(OP(C2H5)3)(C6H5)] [CF3SO3] *C6D6'
_chemical_formula_sum            'C41 H48 D6 F3 O4 P S Si3'
_chemical_formula_weight         821.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0788(5)
_cell_length_b                   20.4400(10)
_cell_length_c                   20.8154(9)
_cell_angle_alpha                113.086(2)
_cell_angle_beta                 90.170(2)
_cell_angle_gamma                92.016(3)
_cell_volume                     4332.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5539
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      74.62

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.233
_shelx_estimated_absorpt_T_min   0.859
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.873877
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   'TWINABS-2012/1 (Sheldrick)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44671
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.308
_diffrn_reflns_theta_max         74.495
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             44671
_reflns_number_gt                36780
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+11.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         44671
_refine_ls_number_parameters     974
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0777
_refine_ls_wR_factor_ref         0.1972
_refine_ls_wR_factor_gt          0.1881
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 1.14067(11) 0.61440(6) 0.70449(7) 0.0197(3) Uani 1 1 d . . . . .
Si1 Si 1.03433(11) 0.76514(7) 0.75825(7) 0.0175(3) Uani 1 1 d . . . . .
Si2 Si 0.95939(12) 0.76693(7) 0.60349(7) 0.0203(3) Uani 1 1 d . . . . .
Si3 Si 0.94797(12) 0.76638(8) 0.91361(7) 0.0239(3) Uani 1 1 d . . . . .
O1 O 1.1268(3) 0.69665(17) 0.73358(18) 0.0215(7) Uani 1 1 d . . . . .
C1 C 0.9249(4) 0.7624(2) 0.6897(2) 0.0172(9) Uani 1 1 d . . . . .
C2 C 0.8150(4) 0.7685(2) 0.7208(3) 0.0200(10) Uani 1 1 d . . . . .
C3 C 0.8145(4) 0.7688(2) 0.7945(3) 0.0184(9) Uani 1 1 d . . . . .
C4 C 0.9228(4) 0.7650(2) 0.8243(3) 0.0201(10) Uani 1 1 d . . . . .
C5 C 0.6982(4) 0.7777(3) 0.6901(3) 0.0236(11) Uani 1 1 d . . . . .
C6 C 0.6473(5) 0.8439(3) 0.7141(3) 0.0339(13) Uani 1 1 d . . . . .
H6 H 0.686700 0.883013 0.750424 0.041 Uiso 1 1 calc R U . . .
C7 C 0.5392(5) 0.8536(4) 0.6855(4) 0.0467(17) Uani 1 1 d . . . . .
H7 H 0.506448 0.899515 0.701693 0.056 Uiso 1 1 calc R U . . .
C8 C 0.4797(5) 0.7975(4) 0.6343(4) 0.0468(18) Uani 1 1 d . . . . .
H8 H 0.405257 0.803984 0.615220 0.056 Uiso 1 1 calc R U . . .
C9 C 0.5287(6) 0.7318(4) 0.6107(4) 0.0462(18) Uani 1 1 d . . . . .
H9 H 0.486942 0.692648 0.575514 0.055 Uiso 1 1 calc R U . . .
C10 C 0.6397(5) 0.7209(3) 0.6376(3) 0.0309(13) Uani 1 1 d . . . . .
H10 H 0.673759 0.675279 0.619908 0.037 Uiso 1 1 calc R U . . .
C11 C 0.6953(4) 0.7723(3) 0.8295(3) 0.0220(10) Uani 1 1 d . . . . .
C12 C 0.6555(5) 0.8372(3) 0.8757(3) 0.0328(13) Uani 1 1 d . . . . .
H12 H 0.701332 0.879771 0.883110 0.039 Uiso 1 1 calc R U . . .
C13 C 0.5482(5) 0.8398(4) 0.9111(3) 0.0414(16) Uani 1 1 d . . . . .
H13 H 0.520724 0.884278 0.942555 0.050 Uiso 1 1 calc R U . . .
C14 C 0.4822(5) 0.7786(4) 0.9010(3) 0.0421(16) Uani 1 1 d . . . . .
H14 H 0.409765 0.780544 0.925940 0.051 Uiso 1 1 calc R U . . .
C15 C 0.5206(5) 0.7146(4) 0.8549(4) 0.0402(15) Uani 1 1 d . . . . .
H15 H 0.473868 0.672297 0.847511 0.048 Uiso 1 1 calc R U . . .
C16 C 0.6276(5) 0.7108(3) 0.8187(3) 0.0300(12) Uani 1 1 d . . . . .
H16 H 0.653716 0.666115 0.786766 0.036 Uiso 1 1 calc R U . . .
C17 C 1.1260(5) 0.7807(3) 0.6006(3) 0.0294(12) Uani 1 1 d . . . . .
H17A H 1.152608 0.824013 0.640325 0.044 Uiso 1 1 calc R U . . .
H17B H 1.146835 0.785627 0.556925 0.044 Uiso 1 1 calc R U . . .
H17C H 1.166235 0.739776 0.602980 0.044 Uiso 1 1 calc R U . . .
C18 C 0.8847(6) 0.8439(3) 0.5962(4) 0.0435(16) Uani 1 1 d . . . . .
H18A H 0.796959 0.834821 0.592650 0.065 Uiso 1 1 calc R U . . .
H18B H 0.913052 0.850352 0.554489 0.065 Uiso 1 1 calc R U . . .
H18C H 0.904663 0.886995 0.637748 0.065 Uiso 1 1 calc R U . . .
C19 C 0.9137(5) 0.6822(3) 0.5297(3) 0.0327(13) Uani 1 1 d . . . . .
H19A H 0.935038 0.685512 0.485401 0.049 Uiso 1 1 calc R U . . .
H19B H 0.826252 0.673544 0.530532 0.049 Uiso 1 1 calc R U . . .
H19C H 0.955750 0.642791 0.534303 0.049 Uiso 1 1 calc R U . . .
C20 C 1.1141(4) 0.7601(3) 0.9251(3) 0.0287(12) Uani 1 1 d . . . . .
H20A H 1.157414 0.798886 0.917258 0.043 Uiso 1 1 calc R U . . .
H20B H 1.140623 0.714294 0.891435 0.043 Uiso 1 1 calc R U . . .
H20C H 1.131329 0.763863 0.972666 0.043 Uiso 1 1 calc R U . . .
C21 C 0.8998(5) 0.8520(4) 0.9830(3) 0.0405(15) Uani 1 1 d . . . . .
H21A H 0.811508 0.853572 0.982244 0.061 Uiso 1 1 calc R U . . .
H21B H 0.935223 0.892221 0.974127 0.061 Uiso 1 1 calc R U . . .
H21C H 0.927487 0.854949 1.028837 0.061 Uiso 1 1 calc R U . . .
C22 C 0.8623(5) 0.6906(3) 0.9228(3) 0.0362(14) Uani 1 1 d . . . . .
H22A H 0.882940 0.646022 0.884622 0.054 Uiso 1 1 calc R U . . .
H22B H 0.775454 0.697375 0.920854 0.054 Uiso 1 1 calc R U . . .
H22C H 0.883454 0.688413 0.967618 0.054 Uiso 1 1 calc R U . . .
C23 C 1.1373(4) 0.8454(3) 0.7895(3) 0.0215(10) Uani 1 1 d . . . . .
C24 C 1.2612(4) 0.8434(3) 0.7988(3) 0.0248(11) Uani 1 1 d . . . . .
H24 H 1.297112 0.798963 0.788355 0.030 Uiso 1 1 calc R U . . .
C25 C 1.3336(5) 0.9058(3) 0.8231(3) 0.0318(13) Uani 1 1 d . . . . .
H25 H 1.418176 0.903195 0.828746 0.038 Uiso 1 1 calc R U . . .
C26 C 1.2846(5) 0.9709(3) 0.8389(3) 0.0341(13) Uani 1 1 d . . . . .
H26 H 1.334198 1.013281 0.856230 0.041 Uiso 1 1 calc R U . . .
C27 C 1.1609(6) 0.9738(3) 0.8292(4) 0.0410(15) Uani 1 1 d . . . . .
H27 H 1.126072 1.018517 0.839366 0.049 Uiso 1 1 calc R U . . .
C28 C 1.0877(5) 0.9122(3) 0.8050(3) 0.0350(14) Uani 1 1 d . . . . .
H28 H 1.003387 0.915156 0.798693 0.042 Uiso 1 1 calc R U . . .
C29 C 1.1069(5) 0.5756(3) 0.6134(3) 0.0269(11) Uani 1 1 d . . . . .
H29A H 1.019849 0.580049 0.605629 0.032 Uiso 1 1 calc R U . . .
H29B H 1.153293 0.601891 0.589864 0.032 Uiso 1 1 calc R U . . .
C30 C 1.1379(6) 0.4963(3) 0.5807(3) 0.0415(15) Uani 1 1 d . . . . .
H30A H 1.098207 0.471053 0.606841 0.062 Uiso 1 1 calc R U . . .
H30B H 1.225581 0.492201 0.582745 0.062 Uiso 1 1 calc R U . . .
H30C H 1.109646 0.475357 0.531961 0.062 Uiso 1 1 calc R U . . .
C31 C 1.0449(5) 0.5772(3) 0.7501(3) 0.0281(11) Uani 1 1 d . . . . .
H31A H 1.070190 0.528376 0.740924 0.034 Uiso 1 1 calc R U . . .
H31B H 1.055051 0.605730 0.800811 0.034 Uiso 1 1 calc R U . . .
C32 C 0.9111(5) 0.5739(3) 0.7298(3) 0.0361(13) Uani 1 1 d . . . . .
H32A H 0.861552 0.564425 0.764379 0.054 Uiso 1 1 calc R U . . .
H32B H 0.896226 0.535796 0.683670 0.054 Uiso 1 1 calc R U . . .
H32C H 0.889776 0.619523 0.728480 0.054 Uiso 1 1 calc R U . . .
C33 C 1.2938(5) 0.6015(3) 0.7197(3) 0.0303(12) Uani 1 1 d . . . . .
H33A H 1.311773 0.624232 0.770471 0.036 Uiso 1 1 calc R U . . .
H33B H 1.305893 0.549839 0.704466 0.036 Uiso 1 1 calc R U . . .
C34 C 1.3820(5) 0.6319(3) 0.6816(3) 0.0349(13) Uani 1 1 d . . . . .
H34A H 1.370414 0.682983 0.696274 0.052 Uiso 1 1 calc R U . . .
H34B H 1.367496 0.607871 0.631112 0.052 Uiso 1 1 calc R U . . .
H34C H 1.464960 0.624360 0.692924 0.052 Uiso 1 1 calc R U . . .
P2 P 0.64920(11) 0.39375(6) 0.79377(7) 0.0187(3) Uani 1 1 d . . . . .
Si4 Si 0.54159(11) 0.24148(7) 0.73884(7) 0.0183(3) Uani 1 1 d . . . . .
Si5 Si 0.47082(12) 0.24363(7) 0.89613(7) 0.0207(3) Uani 1 1 d . . . . .
Si6 Si 0.44999(12) 0.23538(8) 0.58312(7) 0.0270(3) Uani 1 1 d . . . . .
O2 O 0.6430(3) 0.31040(17) 0.76023(18) 0.0210(7) Uani 1 1 d . . . . .
C35 C 0.4358(4) 0.2501(2) 0.8106(3) 0.0185(10) Uani 1 1 d . . . . .
C36 C 0.3247(4) 0.2502(3) 0.7823(3) 0.0217(10) Uani 1 1 d . . . . .
C37 C 0.3191(4) 0.2470(3) 0.7085(3) 0.0240(11) Uani 1 1 d . . . . .
C38 C 0.4266(4) 0.2420(3) 0.6745(3) 0.0224(10) Uani 1 1 d . . . . .
C39 C 0.2087(5) 0.2515(3) 0.8187(3) 0.0304(12) Uani 1 1 d . . . . .
C40 C 0.1372(5) 0.1891(4) 0.8014(4) 0.0478(17) Uani 1 1 d . . . . .
H40 H 0.160620 0.145615 0.766059 0.057 Uiso 1 1 calc R U . . .
C41 C 0.0294(6) 0.1927(6) 0.8380(4) 0.066(3) Uani 1 1 d . . . . .
H41 H -0.019694 0.150601 0.827562 0.079 Uiso 1 1 calc R U . . .
C42 C -0.0062(6) 0.2543(5) 0.8876(4) 0.060(2) Uani 1 1 d . . . . .
H42 H -0.080384 0.255233 0.910666 0.072 Uiso 1 1 calc R U . . .
C43 C 0.0649(6) 0.3159(5) 0.9048(4) 0.055(2) Uani 1 1 d . . . . .
H43 H 0.040763 0.358949 0.940425 0.066 Uiso 1 1 calc R U . . .
C44 C 0.1704(5) 0.3146(4) 0.8702(3) 0.0398(15) Uani 1 1 d . . . . .
H44 H 0.218131 0.357306 0.881312 0.048 Uiso 1 1 calc R U . . .
C45 C 0.1984(5) 0.2503(3) 0.6769(3) 0.0302(12) Uani 1 1 d . . . . .
C46 C 0.1382(6) 0.1889(4) 0.6320(3) 0.0457(17) Uani 1 1 d . . . . .
H46 H 0.171043 0.143520 0.621076 0.055 Uiso 1 1 calc R U . . .
C47 C 0.0260(6) 0.1958(6) 0.6029(4) 0.063(3) Uani 1 1 d . . . . .
H47 H -0.017547 0.154183 0.572599 0.076 Uiso 1 1 calc R U . . .
C48 C -0.0210(6) 0.2607(6) 0.6174(4) 0.073(3) Uani 1 1 d . . . . .
H48 H -0.096008 0.263795 0.596737 0.088 Uiso 1 1 calc R U . . .
C49 C 0.0393(6) 0.3212(5) 0.6613(4) 0.062(2) Uani 1 1 d . . . . .
H49 H 0.007100 0.366477 0.670957 0.074 Uiso 1 1 calc R U . . .
C50 C 0.1485(5) 0.3157(4) 0.6918(3) 0.0417(15) Uani 1 1 d . . . . .
H50 H 0.189541 0.357676 0.723411 0.050 Uiso 1 1 calc R U . . .
C51 C 0.6361(5) 0.2305(3) 0.8996(3) 0.0289(12) Uani 1 1 d . . . . .
H51A H 0.657496 0.187628 0.859596 0.043 Uiso 1 1 calc R U . . .
H51B H 0.656476 0.225142 0.943037 0.043 Uiso 1 1 calc R U . . .
H51C H 0.681265 0.271889 0.897849 0.043 Uiso 1 1 calc R U . . .
C52 C 0.3869(5) 0.1636(3) 0.8992(3) 0.0372(14) Uani 1 1 d . . . . .
H52A H 0.410694 0.120840 0.859854 0.056 Uiso 1 1 calc R U . . .
H52B H 0.299819 0.169139 0.896206 0.056 Uiso 1 1 calc R U . . .
H52C H 0.406362 0.159011 0.943176 0.056 Uiso 1 1 calc R U . . .
C53 C 0.4329(5) 0.3244(3) 0.9740(3) 0.0302(12) Uani 1 1 d . . . . .
H53A H 0.449484 0.316539 1.016590 0.045 Uiso 1 1 calc R U . . .
H53B H 0.347106 0.333704 0.971709 0.045 Uiso 1 1 calc R U . . .
H53C H 0.482071 0.365393 0.974436 0.045 Uiso 1 1 calc R U . . .
C54 C 0.6164(5) 0.2400(3) 0.5719(3) 0.0291(12) Uani 1 1 d . . . . .
H54A H 0.633281 0.237015 0.524664 0.044 Uiso 1 1 calc R U . . .
H54B H 0.653058 0.200369 0.578972 0.044 Uiso 1 1 calc R U . . .
H54C H 0.650374 0.285191 0.606212 0.044 Uiso 1 1 calc R U . . .
C55 C 0.3899(6) 0.1464(4) 0.5188(3) 0.0486(18) Uani 1 1 d . . . . .
H55A H 0.302725 0.141980 0.524813 0.073 Uiso 1 1 calc R U . . .
H55B H 0.430271 0.108386 0.526873 0.073 Uiso 1 1 calc R U . . .
H55C H 0.405414 0.142655 0.471143 0.073 Uiso 1 1 calc R U . . .
C56 C 0.3758(6) 0.3087(4) 0.5700(4) 0.0469(17) Uani 1 1 d . . . . .
H56A H 0.391589 0.306054 0.522718 0.070 Uiso 1 1 calc R U . . .
H56B H 0.407995 0.354419 0.604263 0.070 Uiso 1 1 calc R U . . .
H56C H 0.288568 0.304720 0.575968 0.070 Uiso 1 1 calc R U . . .
C57 C 0.6365(5) 0.1618(3) 0.7091(3) 0.0234(11) Uani 1 1 d . . . . .
C58 C 0.7610(5) 0.1661(3) 0.7079(3) 0.0307(12) Uani 1 1 d . . . . .
H58 H 0.801529 0.211471 0.723285 0.037 Uiso 1 1 calc R U . . .
C59 C 0.8286(6) 0.1050(3) 0.6846(3) 0.0388(14) Uani 1 1 d . . . . .
H59 H 0.914133 0.109029 0.683347 0.047 Uiso 1 1 calc R U . . .
C60 C 0.7712(7) 0.0388(3) 0.6633(4) 0.0460(17) Uani 1 1 d . . . . .
H60 H 0.817050 -0.002804 0.648748 0.055 Uiso 1 1 calc R U . . .
C61 C 0.6471(7) 0.0335(3) 0.6634(4) 0.055(2) Uani 1 1 d . . . . .
H61 H 0.607263 -0.012124 0.647490 0.066 Uiso 1 1 calc R U . . .
C62 C 0.5792(6) 0.0944(3) 0.6866(3) 0.0389(14) Uani 1 1 d . . . . .
H62 H 0.493568 0.089984 0.687187 0.047 Uiso 1 1 calc R U . . .
C63 C 0.6146(5) 0.4219(3) 0.8847(3) 0.0268(11) Uani 1 1 d . . . . .
H63A H 0.526482 0.415067 0.888767 0.032 Uiso 1 1 calc R U . . .
H63B H 0.655472 0.390725 0.903443 0.032 Uiso 1 1 calc R U . . .
C64 C 0.6511(6) 0.4989(3) 0.9298(3) 0.0388(14) Uani 1 1 d . . . . .
H64A H 0.611682 0.530551 0.911677 0.058 Uiso 1 1 calc R U . . .
H64B H 0.738938 0.505791 0.928869 0.058 Uiso 1 1 calc R U . . .
H64C H 0.626063 0.510066 0.977965 0.058 Uiso 1 1 calc R U . . .
C65 C 0.5463(4) 0.4263(3) 0.7479(3) 0.0266(11) Uani 1 1 d . . . . .
H65A H 0.560330 0.402065 0.697176 0.032 Uiso 1 1 calc R U . . .
H65B H 0.462888 0.413278 0.756613 0.032 Uiso 1 1 calc R U . . .
C66 C 0.5563(5) 0.5066(3) 0.7678(3) 0.0347(13) Uani 1 1 d . . . . .
H66A H 0.499264 0.519689 0.739203 0.052 Uiso 1 1 calc R U . . .
H66B H 0.638701 0.520323 0.759823 0.052 Uiso 1 1 calc R U . . .
H66C H 0.537192 0.531301 0.817287 0.052 Uiso 1 1 calc R U . . .
C67 C 0.8007(4) 0.4197(3) 0.7838(3) 0.0262(11) Uani 1 1 d . . . . .
H67A H 0.818164 0.402693 0.733326 0.031 Uiso 1 1 calc R U . . .
H67B H 0.808959 0.472297 0.803704 0.031 Uiso 1 1 calc R U . . .
C68 C 0.8941(5) 0.3906(3) 0.8191(3) 0.0319(12) Uani 1 1 d . . . . .
H68A H 0.888984 0.338495 0.798236 0.048 Uiso 1 1 calc R U . . .
H68B H 0.877789 0.407420 0.869136 0.048 Uiso 1 1 calc R U . . .
H68C H 0.975247 0.407412 0.812540 0.048 Uiso 1 1 calc R U . . .
S1 S 0.74827(13) 0.42631(7) 0.56230(8) 0.0321(3) Uani 1 1 d . . . . .
F1 F 0.6281(3) 0.5178(2) 0.5292(2) 0.0533(10) Uani 1 1 d . . . . .
F2 F 0.6662(3) 0.55184(19) 0.6384(2) 0.0470(9) Uani 1 1 d . . . . .
F3 F 0.5266(3) 0.4715(2) 0.5890(2) 0.0531(10) Uani 1 1 d . . . . .
O3 O 0.8587(4) 0.4626(2) 0.5569(2) 0.0408(10) Uani 1 1 d . . . . .
O4 O 0.7037(4) 0.3715(2) 0.4979(2) 0.0459(11) Uani 1 1 d . . . . .
O5 O 0.7413(4) 0.4101(2) 0.6236(2) 0.0394(10) Uani 1 1 d . . . . .
C69 C 0.6364(5) 0.4941(3) 0.5796(3) 0.0365(13) Uani 1 1 d . . . . .
S2 S 0.27119(13) 0.52835(8) 0.87335(8) 0.0350(3) Uani 1 1 d . . . . .
F4 F 0.0545(4) 0.5716(3) 0.9171(2) 0.0720(14) Uani 1 1 d . . . . .
F5 F 0.1869(4) 0.5956(2) 0.99880(19) 0.0531(10) Uani 1 1 d . . . . .
F6 F 0.1155(4) 0.4893(2) 0.9482(2) 0.0573(11) Uani 1 1 d . . . . .
O6 O 0.3017(5) 0.5975(3) 0.8750(3) 0.0537(12) Uani 1 1 d . . . . .
O7 O 0.2102(5) 0.4821(3) 0.8098(2) 0.0610(14) Uani 1 1 d . . . . .
O8 O 0.3593(4) 0.4967(4) 0.9003(3) 0.0700(18) Uani 1 1 d . . . . .
C70 C 0.1515(5) 0.5469(4) 0.9371(3) 0.0375(14) Uani 1 1 d . . . . .
C71 C 0.7769(11) 0.0294(4) 0.8534(5) 0.089(4) Uani 1 1 d . . . . .
D71 D 0.811355 0.028281 0.811256 0.107 Uiso 1 1 calc R U . . .
C72 C 0.6553(8) 0.0299(4) 0.8615(4) 0.058(2) Uani 1 1 d . . . . .
D72 D 0.603865 0.027912 0.824138 0.070 Uiso 1 1 calc R U . . .
C73 C 0.6058(6) 0.0333(4) 0.9227(4) 0.0478(17) Uani 1 1 d . . . . .
D73 D 0.520743 0.034723 0.928181 0.057 Uiso 1 1 calc R U . . .
C74 C 0.6801(6) 0.0347(3) 0.9767(4) 0.0457(16) Uani 1 1 d . . . . .
D74 D 0.645147 0.036610 1.018970 0.055 Uiso 1 1 calc R U . . .
C75 C 0.8023(6) 0.0334(4) 0.9704(5) 0.063(2) Uani 1 1 d . . . . .
D75 D 0.852929 0.034410 1.007728 0.075 Uiso 1 1 calc R U . . .
C76 C 0.8502(8) 0.0304(5) 0.9088(6) 0.098(4) Uani 1 1 d . . . . .
D76 D 0.935358 0.029116 0.903477 0.117 Uiso 1 1 calc R U . . .
C77 C 0.2909(7) -0.0414(4) 0.5298(4) 0.0561(19) Uani 1 1 d . . . . .
D77 D 0.340980 -0.051907 0.490271 0.067 Uiso 1 1 calc R U . . .
C78 C 0.1777(7) -0.0194(4) 0.5291(4) 0.0561(19) Uani 1 1 d . . . . .
D78 D 0.147697 -0.014451 0.488461 0.067 Uiso 1 1 calc R U . . .
C79 C 0.1048(7) -0.0040(4) 0.5863(5) 0.063(2) Uani 1 1 d . . . . .
D79 D 0.025254 0.011522 0.585310 0.075 Uiso 1 1 calc R U . . .
C80 C 0.1495(7) -0.0114(3) 0.6453(4) 0.0487(17) Uani 1 1 d . . . . .
D80 D 0.100236 -0.001654 0.684992 0.058 Uiso 1 1 calc R U . . .
C81 C 0.2653(8) -0.0329(4) 0.6458(4) 0.060(2) Uani 1 1 d . . . . .
D81 D 0.297635 -0.036823 0.686359 0.072 Uiso 1 1 calc R U . . .
C82 C 0.3318(7) -0.0481(5) 0.5893(5) 0.073(3) Uani 1 1 d . . . . .
D82 D 0.410905 -0.064284 0.589875 0.088 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
P1 O1 1.561(3) . ?
P1 C31 1.766(5) . ?
P1 C33 1.772(5) . ?
P1 C29 1.778(5) . ?
Si1 O1 1.677(3) . ?
Si1 C4 1.852(5) . ?
Si1 C1 1.852(5) . ?
Si1 C23 1.856(5) . ?
Si2 C18 1.860(6) . ?
Si2 C19 1.861(6) . ?
Si2 C17 1.862(5) . ?
Si2 C1 1.874(5) . ?
Si3 C22 1.862(6) . ?
Si3 C4 1.868(5) . ?
Si3 C20 1.871(5) . ?
Si3 C21 1.877(6) . ?
C1 C2 1.367(7) . ?
C2 C5 1.492(7) . ?
C2 C3 1.530(7) . ?
C3 C4 1.368(7) . ?
C3 C11 1.501(6) . ?
C5 C10 1.382(8) . ?
C5 C6 1.387(8) . ?
C6 C7 1.389(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.368(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.369(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.410(8) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.380(7) . ?
C11 C12 1.386(7) . ?
C12 C13 1.393(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.368(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.367(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.390(7) . ?
C23 C28 1.407(7) . ?
C24 C25 1.395(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.372(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.391(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(8) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.544(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.533(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.523(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
P2 O2 1.566(3) . ?
P2 C67 1.780(5) . ?
P2 C65 1.789(5) . ?
P2 C63 1.795(5) . ?
Si4 O2 1.685(3) . ?
Si4 C38 1.849(5) . ?
Si4 C35 1.859(5) . ?
Si4 C57 1.864(5) . ?
Si5 C51 1.865(5) . ?
Si5 C53 1.866(5) . ?
Si5 C35 1.876(5) . ?
Si5 C52 1.876(6) . ?
Si6 C56 1.845(6) . ?
Si6 C54 1.863(5) . ?
Si6 C38 1.873(5) . ?
Si6 C55 1.882(6) . ?
C35 C36 1.364(7) . ?
C36 C39 1.490(7) . ?
C36 C37 1.513(7) . ?
C37 C38 1.373(7) . ?
C37 C45 1.502(7) . ?
C39 C44 1.396(9) . ?
C39 C40 1.397(9) . ?
C40 C41 1.407(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.350(13) . ?
C41 H41 0.9500 . ?
C42 C43 1.383(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.370(9) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.383(9) . ?
C45 C50 1.385(9) . ?
C46 C47 1.417(10) . ?
C46 H46 0.9500 . ?
C47 C48 1.362(13) . ?
C47 H47 0.9500 . ?
C48 C49 1.365(13) . ?
C48 H48 0.9500 . ?
C49 C50 1.393(9) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
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 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.380(8) . ?
C57 C62 1.398(7) . ?
C58 C59 1.396(8) . ?
C58 H58 0.9500 . ?
C59 C60 1.377(9) . ?
C59 H59 0.9500 . ?
C60 C61 1.376(10) . ?
C60 H60 0.9500 . ?
C61 C62 1.394(8) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.522(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.526(7) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.531(7) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
S1 O3 1.436(4) . ?
S1 O5 1.440(5) . ?
S1 O4 1.441(4) . ?
S1 C69 1.821(6) . ?
F1 C69 1.321(7) . ?
F2 C69 1.356(7) . ?
F3 C69 1.327(7) . ?
S2 O8 1.418(5) . ?
S2 O6 1.429(5) . ?
S2 O7 1.438(5) . ?
S2 C70 1.821(6) . ?
F4 C70 1.336(7) . ?
F5 C70 1.327(7) . ?
F6 C70 1.332(7) . ?
C71 C72 1.359(13) . ?
C71 C76 1.401(16) . ?
C71 D71 0.9500 . ?
C72 C73 1.366(10) . ?
C72 D72 0.9500 . ?
C73 C74 1.380(10) . ?
C73 D73 0.9500 . ?
C74 C75 1.361(10) . ?
C74 D74 0.9500 . ?
C75 C76 1.370(14) . ?
C75 D75 0.9500 . ?
C76 D76 0.9500 . ?
C77 C78 1.349(10) . ?
C77 C82 1.375(12) . ?
C77 D77 0.9500 . ?
C78 C79 1.377(11) . ?
C78 D78 0.9500 . ?
C79 C80 1.387(11) . ?
C79 D79 0.9500 . ?
C80 C81 1.372(11) . ?
C80 D80 0.9500 . ?
C81 C82 1.325(12) . ?
C81 D81 0.9500 . ?
C82 D82 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
O1 P1 C31 109.6(2) . . ?
O1 P1 C33 106.0(2) . . ?
C31 P1 C33 110.0(3) . . ?
O1 P1 C29 110.4(2) . . ?
C31 P1 C29 110.8(3) . . ?
C33 P1 C29 109.9(3) . . ?
O1 Si1 C4 114.3(2) . . ?
O1 Si1 C1 114.4(2) . . ?
C4 Si1 C1 97.3(2) . . ?
O1 Si1 C23 104.5(2) . . ?
C4 Si1 C23 112.8(2) . . ?
C1 Si1 C23 113.9(2) . . ?
C18 Si2 C19 111.3(3) . . ?
C18 Si2 C17 108.8(3) . . ?
C19 Si2 C17 108.1(3) . . ?
C18 Si2 C1 110.0(2) . . ?
C19 Si2 C1 111.2(2) . . ?
C17 Si2 C1 107.4(2) . . ?
C22 Si3 C4 110.1(2) . . ?
C22 Si3 C20 111.1(3) . . ?
C4 Si3 C20 107.2(2) . . ?
C22 Si3 C21 109.2(3) . . ?
C4 Si3 C21 111.4(3) . . ?
C20 Si3 C21 107.8(3) . . ?
P1 O1 Si1 148.0(2) . . ?
C2 C1 Si1 104.4(3) . . ?
C2 C1 Si2 127.4(4) . . ?
Si1 C1 Si2 127.3(3) . . ?
C1 C2 C5 125.4(4) . . ?
C1 C2 C3 116.4(4) . . ?
C5 C2 C3 118.2(4) . . ?
C4 C3 C11 123.7(5) . . ?
C4 C3 C2 118.1(4) . . ?
C11 C3 C2 118.2(4) . . ?
C3 C4 Si1 103.5(4) . . ?
C3 C4 Si3 126.7(4) . . ?
Si1 C4 Si3 129.6(3) . . ?
C10 C5 C6 119.3(5) . . ?
C10 C5 C2 120.7(5) . . ?
C6 C5 C2 120.0(5) . . ?
C5 C6 C7 120.8(6) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 120.4(6) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 119.3(6) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C8 C9 C10 121.4(6) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C5 C10 C9 118.8(6) . . ?
C5 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C16 C11 C12 119.6(5) . . ?
C16 C11 C3 120.4(5) . . ?
C12 C11 C3 120.0(5) . . ?
C11 C12 C13 119.8(6) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 120.4(6) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 119.9(6) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.7(6) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 119.6(6) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 117.8(5) . . ?
C24 C23 Si1 123.7(4) . . ?
C28 C23 Si1 118.5(4) . . ?
C23 C24 C25 120.9(5) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C26 C25 C24 121.0(5) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 118.8(5) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C28 C27 C26 120.8(5) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C23 120.6(5) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
C30 C29 P1 111.7(4) . . ?
C30 C29 H29A 109.3 . . ?
P1 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
P1 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 P1 113.6(4) . . ?
C32 C31 H31A 108.8 . . ?
P1 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
P1 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 P1 113.1(4) . . ?
C34 C33 H33A 109.0 . . ?
P1 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
P1 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O2 P2 C67 105.9(2) . . ?
O2 P2 C65 109.0(2) . . ?
C67 P2 C65 110.7(3) . . ?
O2 P2 C63 108.2(2) . . ?
C67 P2 C63 110.4(3) . . ?
C65 P2 C63 112.5(3) . . ?
O2 Si4 C38 112.7(2) . . ?
O2 Si4 C35 112.8(2) . . ?
C38 Si4 C35 96.9(2) . . ?
O2 Si4 C57 103.8(2) . . ?
C38 Si4 C57 114.9(2) . . ?
C35 Si4 C57 116.2(2) . . ?
C51 Si5 C53 108.3(3) . . ?
C51 Si5 C35 107.7(2) . . ?
C53 Si5 C35 113.8(2) . . ?
C51 Si5 C52 108.5(3) . . ?
C53 Si5 C52 109.6(3) . . ?
C35 Si5 C52 108.8(3) . . ?
C56 Si6 C54 111.4(3) . . ?
C56 Si6 C38 110.1(3) . . ?
C54 Si6 C38 106.4(2) . . ?
C56 Si6 C55 110.9(3) . . ?
C54 Si6 C55 107.9(3) . . ?
C38 Si6 C55 110.0(3) . . ?
P2 O2 Si4 140.4(2) . . ?
C36 C35 Si4 104.0(4) . . ?
C36 C35 Si5 127.5(4) . . ?
Si4 C35 Si5 127.7(3) . . ?
C35 C36 C39 124.2(5) . . ?
C35 C36 C37 117.7(4) . . ?
C39 C36 C37 118.0(4) . . ?
C38 C37 C45 123.9(5) . . ?
C38 C37 C36 117.1(4) . . ?
C45 C37 C36 119.0(4) . . ?
C37 C38 Si4 104.3(4) . . ?
C37 C38 Si6 127.5(4) . . ?
Si4 C38 Si6 128.2(3) . . ?
C44 C39 C40 119.5(6) . . ?
C44 C39 C36 120.6(5) . . ?
C40 C39 C36 119.9(5) . . ?
C39 C40 C41 117.8(8) . . ?
C39 C40 H40 121.1 . . ?
C41 C40 H40 121.1 . . ?
C42 C41 C40 121.9(8) . . ?
C42 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
C41 C42 C43 120.2(6) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C44 C43 C42 119.7(7) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C39 120.9(7) . . ?
C43 C44 H44 119.5 . . ?
C39 C44 H44 119.5 . . ?
C46 C45 C50 119.8(6) . . ?
C46 C45 C37 120.6(6) . . ?
C50 C45 C37 119.6(5) . . ?
C45 C46 C47 117.9(8) . . ?
C45 C46 H46 121.1 . . ?
C47 C46 H46 121.1 . . ?
C48 C47 C46 121.6(8) . . ?
C48 C47 H47 119.2 . . ?
C46 C47 H47 119.2 . . ?
C47 C48 C49 120.3(7) . . ?
C47 C48 H48 119.8 . . ?
C49 C48 H48 119.8 . . ?
C48 C49 C50 119.2(8) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 H49 120.4 . . ?
C45 C50 C49 121.2(7) . . ?
C45 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
Si5 C51 H51A 109.5 . . ?
Si5 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si5 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si5 C52 H52A 109.5 . . ?
Si5 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si5 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si5 C53 H53A 109.5 . . ?
Si5 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si5 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si6 C54 H54A 109.5 . . ?
Si6 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si6 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si6 C55 H55A 109.5 . . ?
Si6 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si6 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si6 C56 H56A 109.5 . . ?
Si6 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si6 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C62 118.2(5) . . ?
C58 C57 Si4 123.2(4) . . ?
C62 C57 Si4 118.6(4) . . ?
C57 C58 C59 121.3(5) . . ?
C57 C58 H58 119.3 . . ?
C59 C58 H58 119.3 . . ?
C60 C59 C58 120.0(6) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C61 C60 C59 119.5(6) . . ?
C61 C60 H60 120.3 . . ?
C59 C60 H60 120.3 . . ?
C60 C61 C62 120.7(6) . . ?
C60 C61 H61 119.6 . . ?
C62 C61 H61 119.6 . . ?
C61 C62 C57 120.3(6) . . ?
C61 C62 H62 119.9 . . ?
C57 C62 H62 119.9 . . ?
C64 C63 P2 115.2(4) . . ?
C64 C63 H63A 108.5 . . ?
P2 C63 H63A 108.5 . . ?
C64 C63 H63B 108.5 . . ?
P2 C63 H63B 108.5 . . ?
H63A C63 H63B 107.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 P2 114.7(4) . . ?
C66 C65 H65A 108.6 . . ?
P2 C65 H65A 108.6 . . ?
C66 C65 H65B 108.6 . . ?
P2 C65 H65B 108.6 . . ?
H65A C65 H65B 107.6 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 P2 113.3(4) . . ?
C68 C67 H67A 108.9 . . ?
P2 C67 H67A 108.9 . . ?
C68 C67 H67B 108.9 . . ?
P2 C67 H67B 108.9 . . ?
H67A C67 H67B 107.7 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O3 S1 O5 114.5(3) . . ?
O3 S1 O4 115.1(3) . . ?
O5 S1 O4 116.4(3) . . ?
O3 S1 C69 103.3(3) . . ?
O5 S1 C69 102.2(3) . . ?
O4 S1 C69 102.4(3) . . ?
F1 C69 F3 107.6(5) . . ?
F1 C69 F2 105.8(5) . . ?
F3 C69 F2 106.6(5) . . ?
F1 C69 S1 112.8(4) . . ?
F3 C69 S1 112.8(4) . . ?
F2 C69 S1 110.8(4) . . ?
O8 S2 O6 116.6(4) . . ?
O8 S2 O7 116.0(4) . . ?
O6 S2 O7 113.5(3) . . ?
O8 S2 C70 103.1(3) . . ?
O6 S2 C70 102.2(3) . . ?
O7 S2 C70 102.5(3) . . ?
F5 C70 F6 106.4(5) . . ?
F5 C70 F4 106.6(5) . . ?
F6 C70 F4 107.5(5) . . ?
F5 C70 S2 111.8(4) . . ?
F6 C70 S2 112.3(4) . . ?
F4 C70 S2 111.8(4) . . ?
C72 C71 C76 118.2(8) . . ?
C72 C71 D71 120.9 . . ?
C76 C71 D71 120.9 . . ?
C71 C72 C73 120.9(9) . . ?
C71 C72 D72 119.5 . . ?
C73 C72 D72 119.5 . . ?
C72 C73 C74 119.7(7) . . ?
C72 C73 D73 120.1 . . ?
C74 C73 D73 120.1 . . ?
C75 C74 C73 121.3(8) . . ?
C75 C74 D74 119.4 . . ?
C73 C74 D74 119.4 . . ?
C74 C75 C76 118.2(8) . . ?
C74 C75 D75 120.9 . . ?
C76 C75 D75 120.9 . . ?
C75 C76 C71 121.7(8) . . ?
C75 C76 D76 119.2 . . ?
C71 C76 D76 119.2 . . ?
C78 C77 C82 118.1(8) . . ?
C78 C77 D77 120.9 . . ?
C82 C77 D77 120.9 . . ?
C77 C78 C79 121.1(8) . . ?
C77 C78 D78 119.5 . . ?
C79 C78 D78 119.5 . . ?
C78 C79 C80 119.0(7) . . ?
C78 C79 D79 120.5 . . ?
C80 C79 D79 120.5 . . ?
C81 C80 C79 119.5(7) . . ?
C81 C80 D80 120.3 . . ?
C79 C80 D80 120.3 . . ?
C82 C81 C80 119.6(8) . . ?
C82 C81 D81 120.2 . . ?
C80 C81 D81 120.2 . . ?
C81 C82 C77 122.7(8) . . ?
C81 C82 D82 118.6 . . ?
C77 C82 D82 118.6 . . ?

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
C31 P1 O1 Si1 -46.7(5) . . . . ?
C33 P1 O1 Si1 -165.4(5) . . . . ?
C29 P1 O1 Si1 75.6(5) . . . . ?
C4 Si1 O1 P1 53.9(5) . . . . ?
C1 Si1 O1 P1 -57.1(5) . . . . ?
C23 Si1 O1 P1 177.7(5) . . . . ?
O1 Si1 C1 C2 126.6(3) . . . . ?
C4 Si1 C1 C2 5.7(4) . . . . ?
C23 Si1 C1 C2 -113.3(3) . . . . ?
O1 Si1 C1 Si2 -63.2(3) . . . . ?
C4 Si1 C1 Si2 175.8(3) . . . . ?
C23 Si1 C1 Si2 56.8(4) . . . . ?
C18 Si2 C1 C2 46.2(5) . . . . ?
C19 Si2 C1 C2 -77.6(5) . . . . ?
C17 Si2 C1 C2 164.3(4) . . . . ?
C18 Si2 C1 Si1 -121.8(4) . . . . ?
C19 Si2 C1 Si1 114.5(3) . . . . ?
C17 Si2 C1 Si1 -3.6(4) . . . . ?
Si1 C1 C2 C5 172.4(4) . . . . ?
Si2 C1 C2 C5 2.3(7) . . . . ?
Si1 C1 C2 C3 -5.1(5) . . . . ?
Si2 C1 C2 C3 -175.2(3) . . . . ?
C1 C2 C3 C4 1.8(6) . . . . ?
C5 C2 C3 C4 -175.8(4) . . . . ?
C1 C2 C3 C11 -177.5(4) . . . . ?
C5 C2 C3 C11 4.9(6) . . . . ?
C11 C3 C4 Si1 -178.2(4) . . . . ?
C2 C3 C4 Si1 2.6(5) . . . . ?
C11 C3 C4 Si3 -2.2(7) . . . . ?
C2 C3 C4 Si3 178.6(3) . . . . ?
O1 Si1 C4 C3 -125.7(3) . . . . ?
C1 Si1 C4 C3 -4.7(4) . . . . ?
C23 Si1 C4 C3 115.1(3) . . . . ?
O1 Si1 C4 Si3 58.5(4) . . . . ?
C1 Si1 C4 Si3 179.5(3) . . . . ?
C23 Si1 C4 Si3 -60.7(4) . . . . ?
C22 Si3 C4 C3 59.4(5) . . . . ?
C20 Si3 C4 C3 -179.7(4) . . . . ?
C21 Si3 C4 C3 -61.9(5) . . . . ?
C22 Si3 C4 Si1 -125.7(4) . . . . ?
C20 Si3 C4 Si1 -4.8(4) . . . . ?
C21 Si3 C4 Si1 113.0(4) . . . . ?
C1 C2 C5 C10 75.8(7) . . . . ?
C3 C2 C5 C10 -106.8(5) . . . . ?
C1 C2 C5 C6 -104.1(6) . . . . ?
C3 C2 C5 C6 73.3(6) . . . . ?
C10 C5 C6 C7 -0.6(9) . . . . ?
C2 C5 C6 C7 179.3(5) . . . . ?
C5 C6 C7 C8 1.6(10) . . . . ?
C6 C7 C8 C9 -0.9(10) . . . . ?
C7 C8 C9 C10 -0.7(9) . . . . ?
C6 C5 C10 C9 -1.0(8) . . . . ?
C2 C5 C10 C9 179.1(5) . . . . ?
C8 C9 C10 C5 1.7(9) . . . . ?
C4 C3 C11 C16 -92.5(6) . . . . ?
C2 C3 C11 C16 86.7(6) . . . . ?
C4 C3 C11 C12 84.2(7) . . . . ?
C2 C3 C11 C12 -96.6(6) . . . . ?
C16 C11 C12 C13 0.4(8) . . . . ?
C3 C11 C12 C13 -176.3(5) . . . . ?
C11 C12 C13 C14 0.4(9) . . . . ?
C12 C13 C14 C15 -1.1(9) . . . . ?
C13 C14 C15 C16 0.9(9) . . . . ?
C12 C11 C16 C15 -0.6(8) . . . . ?
C3 C11 C16 C15 176.1(5) . . . . ?
C14 C15 C16 C11 -0.1(9) . . . . ?
O1 Si1 C23 C24 -8.9(5) . . . . ?
C4 Si1 C23 C24 115.9(5) . . . . ?
C1 Si1 C23 C24 -134.4(4) . . . . ?
O1 Si1 C23 C28 171.2(4) . . . . ?
C4 Si1 C23 C28 -64.0(5) . . . . ?
C1 Si1 C23 C28 45.7(5) . . . . ?
C28 C23 C24 C25 0.5(8) . . . . ?
Si1 C23 C24 C25 -179.4(4) . . . . ?
C23 C24 C25 C26 0.4(9) . . . . ?
C24 C25 C26 C27 -1.1(10) . . . . ?
C25 C26 C27 C28 0.9(10) . . . . ?
C26 C27 C28 C23 -0.1(10) . . . . ?
C24 C23 C28 C27 -0.6(9) . . . . ?
Si1 C23 C28 C27 179.3(5) . . . . ?
O1 P1 C29 C30 171.5(4) . . . . ?
C31 P1 C29 C30 -66.9(5) . . . . ?
C33 P1 C29 C30 54.9(5) . . . . ?
O1 P1 C31 C32 74.1(4) . . . . ?
C33 P1 C31 C32 -169.7(4) . . . . ?
C29 P1 C31 C32 -48.0(5) . . . . ?
O1 P1 C33 C34 -61.9(5) . . . . ?
C31 P1 C33 C34 179.7(4) . . . . ?
C29 P1 C33 C34 57.4(5) . . . . ?
C67 P2 O2 Si4 -172.7(4) . . . . ?
C65 P2 O2 Si4 -53.6(4) . . . . ?
C63 P2 O2 Si4 69.0(4) . . . . ?
C38 Si4 O2 P2 60.8(4) . . . . ?
C35 Si4 O2 P2 -47.6(4) . . . . ?
C57 Si4 O2 P2 -174.2(4) . . . . ?
O2 Si4 C35 C36 120.3(3) . . . . ?
C38 Si4 C35 C36 2.0(4) . . . . ?
C57 Si4 C35 C36 -120.1(3) . . . . ?
O2 Si4 C35 Si5 -69.4(3) . . . . ?
C38 Si4 C35 Si5 172.4(3) . . . . ?
C57 Si4 C35 Si5 50.2(4) . . . . ?
C51 Si5 C35 C36 170.5(4) . . . . ?
C53 Si5 C35 C36 -69.4(5) . . . . ?
C52 Si5 C35 C36 53.1(5) . . . . ?
C51 Si5 C35 Si4 2.4(4) . . . . ?
C53 Si5 C35 Si4 122.4(3) . . . . ?
C52 Si5 C35 Si4 -115.1(3) . . . . ?
Si4 C35 C36 C39 176.0(4) . . . . ?
Si5 C35 C36 C39 5.6(7) . . . . ?
Si4 C35 C36 C37 -2.5(5) . . . . ?
Si5 C35 C36 C37 -172.8(3) . . . . ?
C35 C36 C37 C38 1.9(7) . . . . ?
C39 C36 C37 C38 -176.6(5) . . . . ?
C35 C36 C37 C45 -177.3(5) . . . . ?
C39 C36 C37 C45 4.2(7) . . . . ?
C45 C37 C38 Si4 179.1(4) . . . . ?
C36 C37 C38 Si4 -0.1(5) . . . . ?
C45 C37 C38 Si6 -2.1(8) . . . . ?
C36 C37 C38 Si6 178.7(4) . . . . ?
O2 Si4 C38 C37 -119.4(4) . . . . ?
C35 Si4 C38 C37 -1.1(4) . . . . ?
C57 Si4 C38 C37 122.0(4) . . . . ?
O2 Si4 C38 Si6 61.8(4) . . . . ?
C35 Si4 C38 Si6 -179.9(3) . . . . ?
C57 Si4 C38 Si6 -56.8(4) . . . . ?
C56 Si6 C38 C37 53.3(6) . . . . ?
C54 Si6 C38 C37 174.1(5) . . . . ?
C55 Si6 C38 C37 -69.3(6) . . . . ?
C56 Si6 C38 Si4 -128.2(4) . . . . ?
C54 Si6 C38 Si4 -7.4(4) . . . . ?
C55 Si6 C38 Si4 109.3(4) . . . . ?
C35 C36 C39 C44 77.5(7) . . . . ?
C37 C36 C39 C44 -104.1(6) . . . . ?
C35 C36 C39 C40 -102.6(6) . . . . ?
C37 C36 C39 C40 75.8(7) . . . . ?
C44 C39 C40 C41 -1.0(9) . . . . ?
C36 C39 C40 C41 179.0(6) . . . . ?
C39 C40 C41 C42 1.1(10) . . . . ?
C40 C41 C42 C43 -1.4(11) . . . . ?
C41 C42 C43 C44 1.5(10) . . . . ?
C42 C43 C44 C39 -1.5(9) . . . . ?
C40 C39 C44 C43 1.3(9) . . . . ?
C36 C39 C44 C43 -178.8(5) . . . . ?
C38 C37 C45 C46 81.5(7) . . . . ?
C36 C37 C45 C46 -99.3(6) . . . . ?
C38 C37 C45 C50 -97.0(7) . . . . ?
C36 C37 C45 C50 82.1(6) . . . . ?
C50 C45 C46 C47 -0.2(9) . . . . ?
C37 C45 C46 C47 -178.7(5) . . . . ?
C45 C46 C47 C48 1.1(10) . . . . ?
C46 C47 C48 C49 -0.6(11) . . . . ?
C47 C48 C49 C50 -0.8(11) . . . . ?
C46 C45 C50 C49 -1.2(9) . . . . ?
C37 C45 C50 C49 177.3(6) . . . . ?
C48 C49 C50 C45 1.7(10) . . . . ?
O2 Si4 C57 C58 0.4(5) . . . . ?
C38 Si4 C57 C58 123.9(5) . . . . ?
C35 Si4 C57 C58 -124.0(5) . . . . ?
O2 Si4 C57 C62 -179.5(4) . . . . ?
C38 Si4 C57 C62 -55.9(5) . . . . ?
C35 Si4 C57 C62 56.1(5) . . . . ?
C62 C57 C58 C59 0.5(9) . . . . ?
Si4 C57 C58 C59 -179.4(5) . . . . ?
C57 C58 C59 C60 -1.2(10) . . . . ?
C58 C59 C60 C61 1.9(10) . . . . ?
C59 C60 C61 C62 -1.8(12) . . . . ?
C60 C61 C62 C57 1.1(11) . . . . ?
C58 C57 C62 C61 -0.4(9) . . . . ?
Si4 C57 C62 C61 179.5(6) . . . . ?
O2 P2 C63 C64 163.1(4) . . . . ?
C67 P2 C63 C64 47.7(5) . . . . ?
C65 P2 C63 C64 -76.4(5) . . . . ?
O2 P2 C65 C66 -171.3(4) . . . . ?
C67 P2 C65 C66 -55.3(5) . . . . ?
C63 P2 C65 C66 68.7(5) . . . . ?
O2 P2 C67 C68 -59.4(4) . . . . ?
C65 P2 C67 C68 -177.4(4) . . . . ?
C63 P2 C67 C68 57.4(5) . . . . ?
O3 S1 C69 F1 60.2(5) . . . . ?
O5 S1 C69 F1 179.4(4) . . . . ?
O4 S1 C69 F1 -59.7(5) . . . . ?
O3 S1 C69 F3 -177.6(4) . . . . ?
O5 S1 C69 F3 -58.5(5) . . . . ?
O4 S1 C69 F3 62.5(5) . . . . ?
O3 S1 C69 F2 -58.2(5) . . . . ?
O5 S1 C69 F2 61.0(5) . . . . ?
O4 S1 C69 F2 -178.1(4) . . . . ?
O8 S2 C70 F5 66.0(5) . . . . ?
O6 S2 C70 F5 -55.4(5) . . . . ?
O7 S2 C70 F5 -173.1(4) . . . . ?
O8 S2 C70 F6 -53.6(5) . . . . ?
O6 S2 C70 F6 -174.9(4) . . . . ?
O7 S2 C70 F6 67.3(5) . . . . ?
O8 S2 C70 F4 -174.6(5) . . . . ?
O6 S2 C70 F4 64.1(6) . . . . ?
O7 S2 C70 F4 -53.7(6) . . . . ?
C76 C71 C72 C73 1.7(12) . . . . ?
C71 C72 C73 C74 -1.4(11) . . . . ?
C72 C73 C74 C75 0.6(10) . . . . ?
C73 C74 C75 C76 -0.1(11) . . . . ?
C74 C75 C76 C71 0.5(13) . . . . ?
C72 C71 C76 C75 -1.2(14) . . . . ?
C82 C77 C78 C79 0.1(13) . . . . ?
C77 C78 C79 C80 0.0(13) . . . . ?
C78 C79 C80 C81 0.9(12) . . . . ?
C79 C80 C81 C82 -1.8(12) . . . . ?
C80 C81 C82 C77 1.9(14) . . . . ?
C78 C77 C82 C81 -1.0(14) . . . . ?

_refine_diff_density_max         0.817
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_ww106b
_database_code_depnum_ccdc_archive 'CCDC 2170125'
loop_
_audit_author_name
_audit_author_address
'Mark Schmidtmann'
;IfC CvO University Oldenburg
Germany
;
_audit_update_record             
;
2022-05-03 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     GeC4(CH3)2(Si(CH3)3)2(C6H5)(CF3SO3)
_chemical_formula_sum            'C19 H29 F3 Ge O3 S Si2'
_chemical_formula_weight         523.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.3768(3)
_cell_length_b                   17.0364(6)
_cell_length_c                   15.1530(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.8384(14)
_cell_angle_gamma                90
_cell_volume                     2420.39(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9656
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      38.58

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.491
_shelx_estimated_absorpt_T_min   0.796
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9263
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            179872
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.799
_diffrn_reflns_theta_max         38.565
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13675
_reflns_number_gt                12057
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT V8.40A'
_computing_data_reduction        'Bruker SAINT V8.40A'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+0.6000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13675
_refine_ls_number_parameters     270
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0224
_refine_ls_wR_factor_ref         0.0615
_refine_ls_wR_factor_gt          0.0591
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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 0.32438(2) 0.18767(2) 0.48350(2) 0.01346(2) Uani 1 1 d . . . . .
S1 S 0.16551(2) 0.31762(2) 0.58707(2) 0.01870(3) Uani 1 1 d . . . . .
Si1 Si 0.56656(2) 0.31481(2) 0.40346(2) 0.01648(4) Uani 1 1 d . . . . .
Si2 Si 0.24738(2) 0.04287(2) 0.62137(2) 0.01593(3) Uani 1 1 d . . . . .
F1 F 0.17869(7) 0.42480(4) 0.46399(4) 0.03482(13) Uani 1 1 d . . . . .
F2 F 0.05672(8) 0.45705(3) 0.57740(4) 0.03350(13) Uani 1 1 d . . . . .
F3 F -0.02998(6) 0.37604(3) 0.48157(4) 0.03127(12) Uani 1 1 d . . . . .
O1 O 0.17573(6) 0.25798(3) 0.51358(4) 0.01977(10) Uani 1 1 d . . . . .
O2 O 0.30143(7) 0.34425(5) 0.61737(5) 0.03222(15) Uani 1 1 d . . . . .
O3 O 0.05924(9) 0.29627(5) 0.64881(5) 0.03431(16) Uani 1 1 d . . . . .
C1 C 0.50499(7) 0.24092(4) 0.48559(5) 0.01584(10) Uani 1 1 d . . . . .
C2 C 0.57370(7) 0.21093(4) 0.55726(5) 0.01577(10) Uani 1 1 d . . . . .
C3 C 0.49849(7) 0.14923(4) 0.61265(5) 0.01646(10) Uani 1 1 d . . . . .
C4 C 0.36692(7) 0.12428(4) 0.58639(4) 0.01591(10) Uani 1 1 d . . . . .
C5 C 0.72261(8) 0.23399(5) 0.58509(6) 0.02193(13) Uani 1 1 d . . . . .
H5A H 0.759553 0.273028 0.543776 0.033 Uiso 1 1 calc R U . . .
H5B H 0.784225 0.187529 0.584996 0.033 Uiso 1 1 calc R U . . .
H5C H 0.721032 0.256441 0.644610 0.033 Uiso 1 1 calc R U . . .
C6 C 0.57705(10) 0.11941(5) 0.69279(6) 0.02655(16) Uani 1 1 d . . . . .
H6A H 0.668325 0.096705 0.675143 0.040 Uiso 1 1 calc R U . . .
H6B H 0.519638 0.079118 0.721744 0.040 Uiso 1 1 calc R U . . .
H6C H 0.594506 0.162921 0.733848 0.040 Uiso 1 1 calc R U . . .
C7 C 0.41805(9) 0.33054(6) 0.32195(5) 0.02533(14) Uani 1 1 d . . . . .
H7A H 0.407738 0.283940 0.284475 0.038 Uiso 1 1 calc R U . . .
H7B H 0.439452 0.376240 0.285162 0.038 Uiso 1 1 calc R U . . .
H7C H 0.329017 0.339694 0.353419 0.038 Uiso 1 1 calc R U . . .
C8 C 0.72571(9) 0.27519(5) 0.34482(6) 0.02562(15) Uani 1 1 d . . . . .
H8A H 0.805520 0.269539 0.386822 0.038 Uiso 1 1 calc R U . . .
H8B H 0.752551 0.311448 0.297688 0.038 Uiso 1 1 calc R U . . .
H8C H 0.702289 0.223847 0.319292 0.038 Uiso 1 1 calc R U . . .
C9 C 0.60534(10) 0.41009(5) 0.46024(6) 0.02412(14) Uani 1 1 d . . . . .
H9A H 0.520730 0.427304 0.492152 0.036 Uiso 1 1 calc R U . . .
H9B H 0.630484 0.449776 0.416310 0.036 Uiso 1 1 calc R U . . .
H9C H 0.685110 0.403124 0.502012 0.036 Uiso 1 1 calc R U . . .
C10 C 0.05955(9) 0.07719(6) 0.60487(6) 0.02578(15) Uani 1 1 d . . . . .
H10A H 0.041740 0.087604 0.542064 0.039 Uiso 1 1 calc R U . . .
H10B H 0.044675 0.125432 0.638743 0.039 Uiso 1 1 calc R U . . .
H10C H -0.006255 0.036539 0.625151 0.039 Uiso 1 1 calc R U . . .
C11 C 0.27998(10) -0.04109(5) 0.54510(6) 0.02742(16) Uani 1 1 d . . . . .
H11A H 0.258966 -0.024826 0.484255 0.041 Uiso 1 1 calc R U . . .
H11B H 0.218099 -0.085129 0.560813 0.041 Uiso 1 1 calc R U . . .
H11C H 0.379997 -0.057377 0.550208 0.041 Uiso 1 1 calc R U . . .
C12 C 0.27564(10) 0.00813(6) 0.73737(6) 0.02700(15) Uani 1 1 d . . . . .
H12A H 0.194786 -0.024563 0.754779 0.040 Uiso 1 1 calc R U . . .
H12B H 0.283252 0.053496 0.776925 0.040 Uiso 1 1 calc R U . . .
H12C H 0.363688 -0.022751 0.741208 0.040 Uiso 1 1 calc R U . . .
C13 C 0.23646(7) 0.14809(4) 0.37673(4) 0.01588(10) Uani 1 1 d . . . . .
C14 C 0.09776(8) 0.16856(5) 0.35196(5) 0.02312(14) Uani 1 1 d . . . . .
H14 H 0.043537 0.201769 0.389037 0.028 Uiso 1 1 calc R U . . .
C15 C 0.03798(9) 0.14085(6) 0.27352(6) 0.02719(16) Uani 1 1 d . . . . .
H15 H -0.056370 0.155607 0.256951 0.033 Uiso 1 1 calc R U . . .
C16 C 0.11553(10) 0.09178(5) 0.21942(5) 0.02526(15) Uani 1 1 d . . . . .
H16 H 0.074254 0.072545 0.166033 0.030 Uiso 1 1 calc R U . . .
C17 C 0.25331(11) 0.07085(6) 0.24335(6) 0.03169(19) Uani 1 1 d . . . . .
H17 H 0.306705 0.037149 0.206361 0.038 Uiso 1 1 calc R U . . .
C18 C 0.31387(10) 0.09912(6) 0.32162(6) 0.02870(17) Uani 1 1 d . . . . .
H18 H 0.408770 0.084858 0.337507 0.034 Uiso 1 1 calc R U . . .
C19 C 0.08801(8) 0.39858(4) 0.52323(5) 0.01899(11) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 O1 1.8984(5) . ?
Ge1 C1 1.9211(7) . ?
Ge1 C13 1.9269(7) . ?
Ge1 C4 1.9334(7) . ?
S1 O2 1.4226(7) . ?
S1 O3 1.4240(8) . ?
S1 O1 1.5115(6) . ?
S1 C19 1.8292(7) . ?
Si1 C7 1.8672(9) . ?
Si1 C1 1.8675(7) . ?
Si1 C9 1.8704(8) . ?
Si1 C8 1.8737(8) . ?
Si2 C4 1.8651(7) . ?
Si2 C11 1.8668(9) . ?
Si2 C10 1.8691(8) . ?
Si2 C12 1.8700(8) . ?
F1 C19 1.3231(10) . ?
F2 C19 1.3263(9) . ?
F3 C19 1.3227(9) . ?
C1 C2 1.3546(9) . ?
C2 C5 1.5049(10) . ?
C2 C3 1.5245(10) . ?
C3 C4 1.3589(10) . ?
C3 C6 1.4997(10) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
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 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.3921(11) . ?
C13 C14 1.3927(10) . ?
C14 C15 1.3895(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.3845(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.3835(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.3934(12) . ?
C17 H17 0.9500 . ?
C18 H18 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
O1 Ge1 C1 110.38(3) . . ?
O1 Ge1 C13 96.65(3) . . ?
C1 Ge1 C13 123.05(3) . . ?
O1 Ge1 C4 107.60(3) . . ?
C1 Ge1 C4 94.53(3) . . ?
C13 Ge1 C4 124.22(3) . . ?
O2 S1 O3 120.10(5) . . ?
O2 S1 O1 112.71(4) . . ?
O3 S1 O1 111.40(4) . . ?
O2 S1 C19 106.10(4) . . ?
O3 S1 C19 105.29(4) . . ?
O1 S1 C19 98.41(3) . . ?
C7 Si1 C1 107.62(4) . . ?
C7 Si1 C9 108.53(4) . . ?
C1 Si1 C9 109.78(4) . . ?
C7 Si1 C8 109.23(4) . . ?
C1 Si1 C8 109.23(4) . . ?
C9 Si1 C8 112.34(4) . . ?
C4 Si2 C11 106.82(4) . . ?
C4 Si2 C10 107.36(4) . . ?
C11 Si2 C10 108.63(4) . . ?
C4 Si2 C12 115.15(4) . . ?
C11 Si2 C12 108.49(4) . . ?
C10 Si2 C12 110.18(4) . . ?
S1 O1 Ge1 130.98(3) . . ?
C2 C1 Si1 129.82(5) . . ?
C2 C1 Ge1 104.12(5) . . ?
Si1 C1 Ge1 126.04(4) . . ?
C1 C2 C5 123.69(7) . . ?
C1 C2 C3 118.89(6) . . ?
C5 C2 C3 117.42(6) . . ?
C4 C3 C6 124.34(7) . . ?
C4 C3 C2 118.67(6) . . ?
C6 C3 C2 116.98(6) . . ?
C3 C4 Si2 134.13(5) . . ?
C3 C4 Ge1 103.72(5) . . ?
Si2 C4 Ge1 121.78(4) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 118.78(7) . . ?
C18 C13 Ge1 119.54(5) . . ?
C14 C13 Ge1 121.66(5) . . ?
C15 C14 C13 120.59(8) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 120.19(8) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 119.80(7) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.09(8) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 120.54(8) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
F3 C19 F1 108.40(7) . . ?
F3 C19 F2 108.80(7) . . ?
F1 C19 F2 108.45(7) . . ?
F3 C19 S1 110.89(5) . . ?
F1 C19 S1 111.04(5) . . ?
F2 C19 S1 109.20(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
O2 S1 O1 Ge1 24.88(7) . . . . ?
O3 S1 O1 Ge1 -113.53(6) . . . . ?
C19 S1 O1 Ge1 136.34(5) . . . . ?
C1 Ge1 O1 S1 -45.90(6) . . . . ?
C13 Ge1 O1 S1 -174.87(5) . . . . ?
C4 Ge1 O1 S1 56.01(6) . . . . ?
C7 Si1 C1 C2 -179.42(7) . . . . ?
C9 Si1 C1 C2 -61.48(8) . . . . ?
C8 Si1 C1 C2 62.10(8) . . . . ?
C7 Si1 C1 Ge1 2.35(6) . . . . ?
C9 Si1 C1 Ge1 120.29(5) . . . . ?
C8 Si1 C1 Ge1 -116.13(5) . . . . ?
Si1 C1 C2 C5 0.16(11) . . . . ?
Ge1 C1 C2 C5 178.69(6) . . . . ?
Si1 C1 C2 C3 -178.72(5) . . . . ?
Ge1 C1 C2 C3 -0.19(8) . . . . ?
C1 C2 C3 C4 2.36(10) . . . . ?
C5 C2 C3 C4 -176.59(7) . . . . ?
C1 C2 C3 C6 -178.31(7) . . . . ?
C5 C2 C3 C6 2.74(10) . . . . ?
C6 C3 C4 Si2 -9.41(12) . . . . ?
C2 C3 C4 Si2 169.86(6) . . . . ?
C6 C3 C4 Ge1 177.78(7) . . . . ?
C2 C3 C4 Ge1 -2.95(8) . . . . ?
C11 Si2 C4 C3 -95.28(8) . . . . ?
C10 Si2 C4 C3 148.35(8) . . . . ?
C12 Si2 C4 C3 25.25(9) . . . . ?
C11 Si2 C4 Ge1 76.50(5) . . . . ?
C10 Si2 C4 Ge1 -39.87(5) . . . . ?
C12 Si2 C4 Ge1 -162.97(4) . . . . ?
C18 C13 C14 C15 -0.25(13) . . . . ?
Ge1 C13 C14 C15 178.35(7) . . . . ?
C13 C14 C15 C16 0.65(15) . . . . ?
C14 C15 C16 C17 -0.49(15) . . . . ?
C15 C16 C17 C18 -0.05(16) . . . . ?
C14 C13 C18 C17 -0.30(14) . . . . ?
Ge1 C13 C18 C17 -178.93(8) . . . . ?
C16 C17 C18 C13 0.46(17) . . . . ?
O2 S1 C19 F3 171.12(6) . . . . ?
O3 S1 C19 F3 -60.56(7) . . . . ?
O1 S1 C19 F3 54.45(6) . . . . ?
O2 S1 C19 F1 50.55(7) . . . . ?
O3 S1 C19 F1 178.87(6) . . . . ?
O1 S1 C19 F1 -66.12(6) . . . . ?
O2 S1 C19 F2 -68.99(7) . . . . ?
O3 S1 C19 F2 59.32(7) . . . . ?
O1 S1 C19 F2 174.34(6) . . . . ?

_refine_diff_density_max         0.689
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_ww142
_database_code_depnum_ccdc_archive 'CCDC 2170130'
loop_
_audit_author_name
_audit_author_address
'Mark Schmidtmann'
;IfC CvO University Oldenburg
Germany
;
_audit_update_record             
;
2022-05-03 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     
'[GeC4(CH3)2(Si(CH3)3)2(OP(C2H5)3)(C11H15)] [CF3SO3]'
_chemical_formula_sum            'C30 H54 F3 Ge O4 P S Si2'
_chemical_formula_weight         727.53

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.0292(7)
_cell_length_b                   16.3527(8)
_cell_length_c                   18.6787(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.763(2)
_cell_angle_gamma                90
_cell_volume                     3661.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.75

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.049
_shelx_estimated_absorpt_T_min   0.921
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9613
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            154710
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.658
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9459
_reflns_number_gt                8288
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9459
_refine_ls_number_parameters     576
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.0880
_refine_ls_wR_factor_gt          0.0846
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.26476(2) 0.15976(2) 0.08403(2) 0.01686(6) Uani 1 1 d . . . . .
P1 P 0.27849(5) 0.34963(3) 0.04448(3) 0.02895(12) Uani 1 1 d . . . . .
Si1 Si 0.15567(5) 0.10078(4) -0.08012(3) 0.02513(12) Uani 1 1 d . . . . .
Si2 Si 0.49529(5) 0.16898(4) 0.20149(3) 0.02758(13) Uani 1 1 d . . . . .
O1 O 0.23094(13) 0.26982(9) 0.07397(8) 0.0304(3) Uani 1 1 d . . . . .
C1 C 0.27659(16) 0.12445(12) -0.01409(10) 0.0220(4) Uani 1 1 d . . . . .
C2 C 0.38784(17) 0.12016(12) -0.02032(11) 0.0234(4) Uani 1 1 d . . . . .
C3 C 0.46762(16) 0.13535(12) 0.04619(11) 0.0235(4) Uani 1 1 d . . . . .
C4 C 0.42492(15) 0.15605(12) 0.10857(11) 0.0218(4) Uani 1 1 d . . . . .
C5 C 0.43855(19) 0.10180(14) -0.08976(12) 0.0343(5) Uani 1 1 d . . . . .
H5A H 0.483560 0.051905 -0.084170 0.051 Uiso 1 1 calc R U . . .
H5B H 0.486026 0.147581 -0.101984 0.051 Uiso 1 1 calc R U . . .
H5C H 0.379003 0.093988 -0.128236 0.051 Uiso 1 1 calc R U . . .
C6 C 0.59028(17) 0.12296(14) 0.03810(14) 0.0345(5) Uani 1 1 d . . . . .
H6A H 0.603231 0.066364 0.023684 0.052 Uiso 1 1 calc R U . . .
H6B H 0.633007 0.134175 0.084021 0.052 Uiso 1 1 calc R U . . .
H6C H 0.614233 0.160309 0.001335 0.052 Uiso 1 1 calc R U . . .
C7 C 0.02454(19) 0.11463(18) -0.03516(14) 0.0421(6) Uani 1 1 d . . . . .
H7A H 0.028959 0.083153 0.009633 0.063 Uiso 1 1 calc R U . . .
H7B H -0.038897 0.095321 -0.067005 0.063 Uiso 1 1 calc R U . . .
H7C H 0.014513 0.172697 -0.024441 0.063 Uiso 1 1 calc R U . . .
C8 C 0.1633(2) -0.00750(17) -0.10919(18) 0.0513(7) Uani 1 1 d . . . . .
H8A H 0.227376 -0.014681 -0.137703 0.077 Uiso 1 1 calc R U . . .
H8B H 0.094623 -0.021963 -0.138391 0.077 Uiso 1 1 calc R U . . .
H8C H 0.171801 -0.043009 -0.066828 0.077 Uiso 1 1 calc R U . . .
C9 C 0.1492(3) 0.1695(2) -0.16025(14) 0.0598(9) Uani 1 1 d . . . . .
H9A H 0.143691 0.226514 -0.144656 0.090 Uiso 1 1 calc R U . . .
H9B H 0.083618 0.155657 -0.192656 0.090 Uiso 1 1 calc R U . . .
H9C H 0.216788 0.162515 -0.185473 0.090 Uiso 1 1 calc R U . . .
C10 C 0.3887(2) 0.2060(2) 0.26078(14) 0.0540(8) Uani 1 1 d . . . . .
H10A H 0.358442 0.258382 0.242721 0.081 Uiso 1 1 calc R U . . .
H10B H 0.423273 0.213123 0.309743 0.081 Uiso 1 1 calc R U . . .
H10C H 0.328201 0.165822 0.261038 0.081 Uiso 1 1 calc R U . . .
C11 C 0.5485(3) 0.06902(18) 0.23604(17) 0.0637(10) Uani 1 1 d . . . . .
H11A H 0.485753 0.031619 0.240356 0.095 Uiso 1 1 calc R U . . .
H11B H 0.588956 0.076628 0.283303 0.095 Uiso 1 1 calc R U . . .
H11C H 0.598939 0.045924 0.202739 0.095 Uiso 1 1 calc R U . . .
C12 C 0.6127(3) 0.2428(2) 0.20849(18) 0.0620(9) Uani 1 1 d . . . . .
H12A H 0.675004 0.220572 0.184018 0.093 Uiso 1 1 calc R U . . .
H12B H 0.636757 0.252258 0.259228 0.093 Uiso 1 1 calc R U . . .
H12C H 0.588273 0.294591 0.185934 0.093 Uiso 1 1 calc R U . . .
C13 C 0.16466(15) 0.11091(11) 0.14926(9) 0.0176(3) Uani 1 1 d . . . . .
C14 C 0.07760(16) 0.15131(11) 0.18041(10) 0.0202(4) Uani 1 1 d . . . . .
C15 C 0.02555(17) 0.11325(12) 0.23634(11) 0.0247(4) Uani 1 1 d . . . . .
C16 C 0.05724(19) 0.03377(12) 0.25812(11) 0.0263(4) Uani 1 1 d . . . . .
C17 C 0.13967(17) -0.00807(12) 0.22415(10) 0.0237(4) Uani 1 1 d . . . . .
C18 C 0.19327(15) 0.03020(11) 0.16951(10) 0.0191(4) Uani 1 1 d . . . . .
C19 C 0.03323(19) 0.23279(13) 0.15254(12) 0.0311(5) Uani 1 1 d . . . . .
H19A H 0.061902 0.276447 0.184956 0.047 Uiso 1 1 calc R U . . .
H19B H -0.048457 0.232364 0.150164 0.047 Uiso 1 1 calc R U . . .
H19C H 0.057491 0.242392 0.104448 0.047 Uiso 1 1 calc R U . . .
C20 C -0.0669(2) 0.15748(15) 0.27095(14) 0.0400(6) Uani 1 1 d . . . . .
H20A H -0.060639 0.216425 0.262711 0.060 Uiso 1 1 calc R U . . .
H20B H -0.060501 0.146570 0.322721 0.060 Uiso 1 1 calc R U . . .
H20C H -0.139426 0.138049 0.249805 0.060 Uiso 1 1 calc R U . . .
C21 C -0.0022(3) -0.00981(15) 0.31573(13) 0.0428(6) Uani 1 1 d . . . . .
H21A H 0.051565 -0.023092 0.356360 0.064 Uiso 1 1 calc R U . . .
H21B H -0.036131 -0.060302 0.295889 0.064 Uiso 1 1 calc R U . . .
H21C H -0.060489 0.025845 0.332110 0.064 Uiso 1 1 calc R U . . .
C22 C 0.1724(2) -0.09485(14) 0.24589(14) 0.0382(5) Uani 1 1 d . . . . .
H22A H 0.130524 -0.111931 0.286171 0.057 Uiso 1 1 calc R U . . .
H22B H 0.252499 -0.096914 0.260448 0.057 Uiso 1 1 calc R U . . .
H22C H 0.155221 -0.131698 0.205091 0.057 Uiso 1 1 calc R U . . .
C23 C 0.27848(17) -0.01814(12) 0.13167(12) 0.0269(4) Uani 1 1 d . . . . .
H23A H 0.302010 0.013705 0.091126 0.040 Uiso 1 1 calc R U . . .
H23B H 0.245186 -0.069765 0.113982 0.040 Uiso 1 1 calc R U . . .
H23C H 0.343367 -0.029614 0.165433 0.040 Uiso 1 1 calc R U . . .
C24A C 0.1570(3) 0.41403(17) 0.02380(19) 0.0387(9) Uani 0.843(9) 1 d . . P A 1
H24A H 0.115933 0.419581 0.067325 0.046 Uiso 0.843(9) 1 calc R U P A 1
H24B H 0.182034 0.469233 0.010467 0.046 Uiso 0.843(9) 1 calc R U P A 1
C25A C 0.0777(4) 0.3799(2) -0.0377(3) 0.0669(15) Uani 0.843(9) 1 d . . P A 1
H25A H 0.115684 0.379267 -0.082120 0.100 Uiso 0.843(9) 1 calc R U P A 1
H25B H 0.011203 0.414550 -0.044230 0.100 Uiso 0.843(9) 1 calc R U P A 1
H25C H 0.055739 0.324104 -0.025926 0.100 Uiso 0.843(9) 1 calc R U P A 1
C26A C 0.3431(6) 0.3386(3) -0.0350(3) 0.0366(13) Uani 0.645(3) 1 d . . P A 1
H26A H 0.415489 0.310403 -0.024472 0.044 Uiso 0.645(3) 1 calc R U P A 1
H26B H 0.295982 0.303718 -0.068544 0.044 Uiso 0.645(3) 1 calc R U P A 1
C27A C 0.3636(7) 0.4216(3) -0.0719(4) 0.0594(18) Uani 0.645(3) 1 d . . P A 1
H27A H 0.411464 0.413079 -0.111262 0.089 Uiso 0.645(3) 1 calc R U P A 1
H27B H 0.400193 0.459453 -0.036765 0.089 Uiso 0.645(3) 1 calc R U P A 1
H27C H 0.292088 0.444738 -0.091135 0.089 Uiso 0.645(3) 1 calc R U P A 1
C28A C 0.3630(4) 0.3901(3) 0.1164(3) 0.0392(11) Uani 0.645(3) 1 d . . P A 1
H28A H 0.422228 0.350218 0.131487 0.047 Uiso 0.645(3) 1 calc R U P A 1
H28B H 0.399487 0.440451 0.100446 0.047 Uiso 0.645(3) 1 calc R U P A 1
C29A C 0.2966(4) 0.4105(2) 0.1809(2) 0.0455(11) Uani 0.645(3) 1 d . . P A 1
H29A H 0.255448 0.461632 0.171575 0.068 Uiso 0.645(3) 1 calc R U P A 1
H29B H 0.348092 0.416700 0.224047 0.068 Uiso 0.645(3) 1 calc R U P A 1
H29C H 0.243948 0.366149 0.188233 0.068 Uiso 0.645(3) 1 calc R U P A 1
C24B C 0.1966(14) 0.4299(10) 0.0468(9) 0.025(4) Uiso 0.157(9) 1 d . . P A 2
H24C H 0.184188 0.444068 0.097069 0.030 Uiso 0.157(9) 1 calc R U P A 2
H24D H 0.230365 0.477603 0.024197 0.030 Uiso 0.157(9) 1 calc R U P A 2
C25B C 0.0880(13) 0.4066(9) 0.0056(9) 0.027(4) Uiso 0.157(9) 1 d . . P A 2
H25D H 0.099997 0.399471 -0.045256 0.041 Uiso 0.157(9) 1 calc R U P A 2
H25E H 0.032812 0.449837 0.010625 0.041 Uiso 0.157(9) 1 calc R U P A 2
H25F H 0.060649 0.355222 0.024766 0.041 Uiso 0.157(9) 1 calc R U P A 2
C26B C 0.3139(14) 0.3319(11) -0.0501(9) 0.019(4) Uiso 0.185(3) 1 d . . P A 2
H26C H 0.381068 0.296806 -0.048835 0.022 Uiso 0.185(3) 1 calc R U P A 2
H26D H 0.251807 0.301457 -0.075952 0.022 Uiso 0.185(3) 1 calc R U P A 2
C27B C 0.3357(13) 0.4091(9) -0.0927(8) 0.023(3) Uiso 0.185(3) 1 d . . P A 2
H27D H 0.374150 0.394438 -0.135134 0.034 Uiso 0.185(3) 1 calc R U P A 2
H27E H 0.382351 0.446706 -0.062453 0.034 Uiso 0.185(3) 1 calc R U P A 2
H27F H 0.264565 0.435594 -0.107887 0.034 Uiso 0.185(3) 1 calc R U P A 2
C28B C 0.4223(11) 0.3814(8) 0.0862(7) 0.031(3) Uiso 0.185(3) 1 d . . P A 2
H28C H 0.473315 0.333850 0.089516 0.037 Uiso 0.185(3) 1 calc R U P A 2
H28D H 0.454569 0.424063 0.056507 0.037 Uiso 0.185(3) 1 calc R U P A 2
C29B C 0.4062(18) 0.4151(13) 0.1620(11) 0.067(5) Uiso 0.185(3) 1 d . . P A 2
H29D H 0.358712 0.463879 0.157788 0.101 Uiso 0.185(3) 1 calc R U P A 2
H29E H 0.478917 0.429508 0.186207 0.101 Uiso 0.185(3) 1 calc R U P A 2
H29F H 0.370643 0.373308 0.189963 0.101 Uiso 0.185(3) 1 calc R U P A 2
C26C C 0.3819(11) 0.3272(8) -0.0207(7) 0.011(3) Uiso 0.170(3) 1 d . . P A 3
H26E H 0.446309 0.297774 0.003634 0.014 Uiso 0.170(3) 1 calc R U P A 3
H26F H 0.347782 0.291749 -0.059507 0.014 Uiso 0.170(3) 1 calc R U P A 3
C27C C 0.4215(10) 0.4075(7) -0.0528(6) 0.014(2) Uiso 0.170(3) 1 d . . P A 3
H27G H 0.480229 0.395834 -0.084651 0.021 Uiso 0.170(3) 1 calc R U P A 3
H27H H 0.450909 0.443751 -0.013924 0.021 Uiso 0.170(3) 1 calc R U P A 3
H27I H 0.358594 0.434166 -0.080178 0.021 Uiso 0.170(3) 1 calc R U P A 3
C28C C 0.3579(13) 0.4190(10) 0.1113(8) 0.022(4) Uiso 0.170(3) 1 d . . P A 3
H28E H 0.348740 0.476597 0.095505 0.027 Uiso 0.170(3) 1 calc R U P A 3
H28F H 0.327746 0.413671 0.158828 0.027 Uiso 0.170(3) 1 calc R U P A 3
C29C C 0.4806(12) 0.3967(9) 0.1176(8) 0.035(3) Uiso 0.170(3) 1 d . . P A 3
H29G H 0.514670 0.415167 0.074582 0.052 Uiso 0.170(3) 1 calc R U P A 3
H29H H 0.488496 0.337222 0.122191 0.052 Uiso 0.170(3) 1 calc R U P A 3
H29I H 0.517860 0.423184 0.160117 0.052 Uiso 0.170(3) 1 calc R U P A 3
S1A S 0.6757(2) 0.36079(13) -0.06411(12) 0.0272(5) Uani 0.435(3) 1 d . . P B 1
F1A F 0.8495(18) 0.3812(8) 0.0284(7) 0.056(3) Uani 0.435(3) 1 d . . P B 1
F2A F 0.7212(7) 0.3009(4) 0.0658(3) 0.079(2) Uani 0.435(3) 1 d . . P B 1
F3A F 0.8298(5) 0.2603(3) -0.0128(5) 0.086(2) Uani 0.435(3) 1 d . . P B 1
O2A O 0.6031(19) 0.2901(14) -0.0825(16) 0.039(5) Uani 0.435(3) 1 d . . P B 1
O3A O 0.7436(10) 0.3895(7) -0.1168(4) 0.057(2) Uani 0.435(3) 1 d . . P B 1
O4A O 0.6205(4) 0.4267(3) -0.0295(3) 0.0507(13) Uani 0.435(3) 1 d . . P B 1
C30A C 0.7701(7) 0.3242(4) 0.0100(5) 0.0352(16) Uiso 0.435(3) 1 d . . P B 1
S1B S 0.6479(4) 0.3546(3) -0.0413(3) 0.0275(9) Uani 0.213(3) 1 d . . P C 2
F1B F 0.8260(17) 0.379(2) 0.047(2) 0.033(5) Uani 0.213(3) 1 d . . P C 2
F2B F 0.7861(10) 0.2488(8) 0.0267(9) 0.057(3) Uani 0.213(3) 1 d . . P C 2
F3B F 0.8515(9) 0.3154(8) -0.0592(6) 0.068(3) Uani 0.213(3) 1 d . . P C 2
O2B O 0.619(4) 0.295(3) -0.090(3) 0.049(8) Uani 0.213(3) 1 d . . P C 2
O3B O 0.6691(10) 0.4300(6) -0.0723(6) 0.036(2) Uani 0.213(3) 1 d . . P C 2
O4B O 0.5877(8) 0.3574(7) 0.0232(5) 0.054(3) Uani 0.213(3) 1 d . . P C 2
C30B C 0.7894(9) 0.3185(6) -0.0092(6) 0.017(2) Uiso 0.213(3) 1 d . . P C 2
S1C S 0.72737(16) 0.31994(14) -0.06627(9) 0.0367(6) Uani 0.352(2) 1 d . . P D 3
F1C F 0.826(3) 0.3838(16) 0.0512(19) 0.084(9) Uani 0.352(2) 1 d . . P D 3
F2C F 0.6524(5) 0.3637(3) 0.0571(3) 0.0518(12) Uani 0.352(2) 1 d . . P D 3
F3C F 0.7688(6) 0.2621(4) 0.0631(4) 0.0394(14) Uani 0.352(2) 1 d . . P D 3
O2C O 0.622(3) 0.2750(14) -0.0755(13) 0.037(4) Uani 0.352(2) 1 d . . P D 3
O3C O 0.8261(6) 0.2728(5) -0.0819(4) 0.0525(17) Uani 0.352(2) 1 d . . P D 3
O4C O 0.7229(10) 0.4025(8) -0.0915(6) 0.060(3) Uani 0.352(2) 1 d . . P D 3
C30C C 0.7436(7) 0.3339(5) 0.0324(5) 0.0324(16) Uiso 0.352(2) 1 d . . P D 3


_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 O1 1.8513(14) . ?
Ge1 C1 1.9380(19) . ?
Ge1 C4 1.9440(19) . ?
Ge1 C13 1.9535(17) . ?
P1 O1 1.5447(15) . ?
P1 C24B 1.644(14) . ?
P1 C26A 1.742(5) . ?
P1 C28A 1.746(4) . ?
P1 C24A 1.816(4) . ?
P1 C26C 1.848(13) . ?
P1 C26B 1.873(18) . ?
P1 C28C 1.887(16) . ?
P1 C28B 1.910(13) . ?
Si1 C8 1.857(3) . ?
Si1 C7 1.861(2) . ?
Si1 C1 1.868(2) . ?
Si1 C9 1.869(3) . ?
Si2 C11 1.852(3) . ?
Si2 C12 1.854(3) . ?
Si2 C10 1.864(3) . ?
Si2 C4 1.879(2) . ?
C1 C2 1.355(3) . ?
C2 C5 1.509(3) . ?
C2 C3 1.526(3) . ?
C3 C4 1.355(3) . ?
C3 C6 1.509(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
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 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.405(2) . ?
C13 C18 1.408(2) . ?
C14 C15 1.407(3) . ?
C14 C19 1.512(3) . ?
C15 C16 1.405(3) . ?
C15 C20 1.516(3) . ?
C16 C17 1.399(3) . ?
C16 C21 1.518(3) . ?
C17 C18 1.399(3) . ?
C17 C22 1.519(3) . ?
C18 C23 1.515(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24A C25A 1.535(5) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A C27A 1.552(7) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A C29A 1.536(6) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C24B C25B 1.51(2) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B C27B 1.53(2) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B C29B 1.55(2) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C26C C27C 1.536(17) . ?
C26C H26E 0.9900 . ?
C26C H26F 0.9900 . ?
C27C H27G 0.9800 . ?
C27C H27H 0.9800 . ?
C27C H27I 0.9800 . ?
C28C C29C 1.51(2) . ?
C28C H28E 0.9900 . ?
C28C H28F 0.9900 . ?
C29C H29G 0.9800 . ?
C29C H29H 0.9800 . ?
C29C H29I 0.9800 . ?
S1A O3A 1.411(8) . ?
S1A O4A 1.446(5) . ?
S1A O2A 1.47(3) . ?
S1A C30A 1.818(7) . ?
F1A C30A 1.358(16) . ?
F2A C30A 1.296(11) . ?
F3A C30A 1.356(11) . ?
S1B O2B 1.36(5) . ?
S1B O3B 1.395(11) . ?
S1B O4B 1.457(11) . ?
S1B C30B 1.853(11) . ?
F1B C30B 1.48(3) . ?
F2B C30B 1.326(16) . ?
F3B C30B 1.244(15) . ?
S1C O4C 1.428(12) . ?
S1C O2C 1.46(3) . ?
S1C O3C 1.466(8) . ?
S1C C30C 1.852(9) . ?
F1C C30C 1.31(3) . ?
F2C C30C 1.317(10) . ?
F3C C30C 1.331(10) . ?

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
O1 Ge1 C1 103.08(8) . . ?
O1 Ge1 C4 105.04(8) . . ?
C1 Ge1 C4 93.70(8) . . ?
O1 Ge1 C13 108.62(7) . . ?
C1 Ge1 C13 124.43(8) . . ?
C4 Ge1 C13 119.36(8) . . ?
O1 P1 C24B 115.1(5) . . ?
O1 P1 C26A 114.90(19) . . ?
O1 P1 C28A 104.79(18) . . ?
C26A P1 C28A 115.0(3) . . ?
O1 P1 C24A 104.51(13) . . ?
C26A P1 C24A 106.7(3) . . ?
C28A P1 C24A 110.5(2) . . ?
O1 P1 C26C 110.9(4) . . ?
O1 P1 C26B 109.0(6) . . ?
C24B P1 C26B 109.4(8) . . ?
O1 P1 C28C 117.0(5) . . ?
C26C P1 C28C 102.9(6) . . ?
O1 P1 C28B 115.7(4) . . ?
C24B P1 C28B 107.2(8) . . ?
C26B P1 C28B 99.1(6) . . ?
C8 Si1 C7 108.19(13) . . ?
C8 Si1 C1 109.65(11) . . ?
C7 Si1 C1 108.64(10) . . ?
C8 Si1 C9 109.84(15) . . ?
C7 Si1 C9 107.91(15) . . ?
C1 Si1 C9 112.50(11) . . ?
C11 Si2 C12 108.12(17) . . ?
C11 Si2 C10 108.32(17) . . ?
C12 Si2 C10 107.73(16) . . ?
C11 Si2 C4 109.80(11) . . ?
C12 Si2 C4 114.87(12) . . ?
C10 Si2 C4 107.81(10) . . ?
P1 O1 Ge1 140.61(9) . . ?
C2 C1 Si1 130.78(15) . . ?
C2 C1 Ge1 104.32(14) . . ?
Si1 C1 Ge1 124.88(10) . . ?
C1 C2 C5 123.85(19) . . ?
C1 C2 C3 118.73(17) . . ?
C5 C2 C3 117.42(17) . . ?
C4 C3 C6 124.3(2) . . ?
C4 C3 C2 118.90(17) . . ?
C6 C3 C2 116.79(18) . . ?
C3 C4 Si2 130.45(15) . . ?
C3 C4 Ge1 104.12(14) . . ?
Si2 C4 Ge1 125.17(10) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 120.24(16) . . ?
C14 C13 Ge1 125.83(14) . . ?
C18 C13 Ge1 113.66(13) . . ?
C13 C14 C15 119.51(17) . . ?
C13 C14 C19 121.74(17) . . ?
C15 C14 C19 118.65(17) . . ?
C16 C15 C14 119.83(18) . . ?
C16 C15 C20 120.59(18) . . ?
C14 C15 C20 119.55(19) . . ?
C17 C16 C15 120.42(18) . . ?
C17 C16 C21 119.02(19) . . ?
C15 C16 C21 120.5(2) . . ?
C18 C17 C16 119.92(18) . . ?
C18 C17 C22 119.21(19) . . ?
C16 C17 C22 120.87(19) . . ?
C17 C18 C13 119.87(17) . . ?
C17 C18 C23 118.52(17) . . ?
C13 C18 C23 121.57(17) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25A C24A P1 112.8(2) . . ?
C25A C24A H24A 109.0 . . ?
P1 C24A H24A 109.0 . . ?
C25A C24A H24B 109.0 . . ?
P1 C24A H24B 109.0 . . ?
H24A C24A H24B 107.8 . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C27A C26A P1 112.8(4) . . ?
C27A C26A H26A 109.0 . . ?
P1 C26A H26A 109.0 . . ?
C27A C26A H26B 109.0 . . ?
P1 C26A H26B 109.0 . . ?
H26A C26A H26B 107.8 . . ?
C26A C27A H27A 109.5 . . ?
C26A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C26A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C29A C28A P1 112.2(3) . . ?
C29A C28A H28A 109.2 . . ?
P1 C28A H28A 109.2 . . ?
C29A C28A H28B 109.2 . . ?
P1 C28A H28B 109.2 . . ?
H28A C28A H28B 107.9 . . ?
C28A C29A H29A 109.5 . . ?
C28A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C28A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C25B C24B P1 106.2(11) . . ?
C25B C24B H24C 110.5 . . ?
P1 C24B H24C 110.5 . . ?
C25B C24B H24D 110.5 . . ?
P1 C24B H24D 110.5 . . ?
H24C C24B H24D 108.7 . . ?
C24B C25B H25D 109.5 . . ?
C24B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C24B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C27B C26B P1 115.3(12) . . ?
C27B C26B H26C 108.5 . . ?
P1 C26B H26C 108.5 . . ?
C27B C26B H26D 108.5 . . ?
P1 C26B H26D 108.5 . . ?
H26C C26B H26D 107.5 . . ?
C26B C27B H27D 109.5 . . ?
C26B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C26B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C29B C28B P1 107.0(11) . . ?
C29B C28B H28C 110.3 . . ?
P1 C28B H28C 110.3 . . ?
C29B C28B H28D 110.3 . . ?
P1 C28B H28D 110.3 . . ?
H28C C28B H28D 108.6 . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27C C26C P1 109.6(8) . . ?
C27C C26C H26E 109.8 . . ?
P1 C26C H26E 109.8 . . ?
C27C C26C H26F 109.8 . . ?
P1 C26C H26F 109.8 . . ?
H26E C26C H26F 108.2 . . ?
C26C C27C H27G 109.5 . . ?
C26C C27C H27H 109.5 . . ?
H27G C27C H27H 109.5 . . ?
C26C C27C H27I 109.5 . . ?
H27G C27C H27I 109.5 . . ?
H27H C27C H27I 109.5 . . ?
C29C C28C P1 110.0(10) . . ?
C29C C28C H28E 109.7 . . ?
P1 C28C H28E 109.7 . . ?
C29C C28C H28F 109.7 . . ?
P1 C28C H28F 109.7 . . ?
H28E C28C H28F 108.2 . . ?
C28C C29C H29G 109.5 . . ?
C28C C29C H29H 109.5 . . ?
H29G C29C H29H 109.5 . . ?
C28C C29C H29I 109.5 . . ?
H29G C29C H29I 109.5 . . ?
H29H C29C H29I 109.5 . . ?
O3A S1A O4A 112.2(5) . . ?
O3A S1A O2A 117.7(14) . . ?
O4A S1A O2A 113.9(10) . . ?
O3A S1A C30A 106.2(6) . . ?
O4A S1A C30A 100.7(4) . . ?
O2A S1A C30A 103.9(9) . . ?
F2A C30A F3A 108.3(7) . . ?
F2A C30A F1A 110.8(10) . . ?
F3A C30A F1A 103.2(12) . . ?
F2A C30A S1A 114.3(7) . . ?
F3A C30A S1A 109.2(7) . . ?
F1A C30A S1A 110.3(6) . . ?
O2B S1B O3B 114(2) . . ?
O2B S1B O4B 117.1(19) . . ?
O3B S1B O4B 115.8(7) . . ?
O2B S1B C30B 99(3) . . ?
O3B S1B C30B 102.8(6) . . ?
O4B S1B C30B 104.4(6) . . ?
F3B C30B F2B 112.9(13) . . ?
F3B C30B F1B 113.5(15) . . ?
F2B C30B F1B 103(2) . . ?
F3B C30B S1B 111.3(9) . . ?
F2B C30B S1B 111.9(9) . . ?
F1B C30B S1B 103.3(13) . . ?
O4C S1C O2C 115.3(10) . . ?
O4C S1C O3C 116.1(6) . . ?
O2C S1C O3C 114.9(12) . . ?
O4C S1C C30C 102.1(5) . . ?
O2C S1C C30C 101.4(10) . . ?
O3C S1C C30C 104.1(4) . . ?
F1C C30C F2C 108.1(16) . . ?
F1C C30C F3C 107.1(12) . . ?
F2C C30C F3C 110.0(8) . . ?
F1C C30C S1C 111.0(19) . . ?
F2C C30C S1C 111.8(5) . . ?
F3C C30C S1C 108.7(6) . . ?

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
C24B P1 O1 Ge1 175.1(7) . . . . ?
C26A P1 O1 Ge1 38.6(3) . . . . ?
C28A P1 O1 Ge1 -88.5(2) . . . . ?
C24A P1 O1 Ge1 155.20(19) . . . . ?
C26C P1 O1 Ge1 20.4(5) . . . . ?
C26B P1 O1 Ge1 51.8(6) . . . . ?
C28C P1 O1 Ge1 -97.3(5) . . . . ?
C28B P1 O1 Ge1 -58.8(5) . . . . ?
C1 Ge1 O1 P1 -58.95(18) . . . . ?
C4 Ge1 O1 P1 38.58(19) . . . . ?
C13 Ge1 O1 P1 167.35(16) . . . . ?
C8 Si1 C1 C2 59.0(2) . . . . ?
C7 Si1 C1 C2 177.1(2) . . . . ?
C9 Si1 C1 C2 -63.5(2) . . . . ?
C8 Si1 C1 Ge1 -119.27(15) . . . . ?
C7 Si1 C1 Ge1 -1.23(17) . . . . ?
C9 Si1 C1 Ge1 118.18(17) . . . . ?
Si1 C1 C2 C5 6.7(3) . . . . ?
Ge1 C1 C2 C5 -174.70(17) . . . . ?
Si1 C1 C2 C3 -173.79(15) . . . . ?
Ge1 C1 C2 C3 4.8(2) . . . . ?
C1 C2 C3 C4 -2.8(3) . . . . ?
C5 C2 C3 C4 176.71(19) . . . . ?
C1 C2 C3 C6 175.01(19) . . . . ?
C5 C2 C3 C6 -5.5(3) . . . . ?
C6 C3 C4 Si2 -4.3(3) . . . . ?
C2 C3 C4 Si2 173.30(15) . . . . ?
C6 C3 C4 Ge1 -178.65(17) . . . . ?
C2 C3 C4 Ge1 -1.0(2) . . . . ?
C11 Si2 C4 C3 -66.5(2) . . . . ?
C12 Si2 C4 C3 55.6(2) . . . . ?
C10 Si2 C4 C3 175.7(2) . . . . ?
C11 Si2 C4 Ge1 106.75(18) . . . . ?
C12 Si2 C4 Ge1 -131.16(16) . . . . ?
C10 Si2 C4 Ge1 -11.07(18) . . . . ?
C18 C13 C14 C15 5.4(3) . . . . ?
Ge1 C13 C14 C15 -168.34(15) . . . . ?
C18 C13 C14 C19 -170.87(19) . . . . ?
Ge1 C13 C14 C19 15.4(3) . . . . ?
C13 C14 C15 C16 -3.1(3) . . . . ?
C19 C14 C15 C16 173.3(2) . . . . ?
C13 C14 C15 C20 178.8(2) . . . . ?
C19 C14 C15 C20 -4.8(3) . . . . ?
C14 C15 C16 C17 -0.5(3) . . . . ?
C20 C15 C16 C17 177.5(2) . . . . ?
C14 C15 C16 C21 -176.8(2) . . . . ?
C20 C15 C16 C21 1.2(3) . . . . ?
C15 C16 C17 C18 1.8(3) . . . . ?
C21 C16 C17 C18 178.2(2) . . . . ?
C15 C16 C17 C22 -178.3(2) . . . . ?
C21 C16 C17 C22 -2.0(3) . . . . ?
C16 C17 C18 C13 0.5(3) . . . . ?
C22 C17 C18 C13 -179.35(19) . . . . ?
C16 C17 C18 C23 -177.37(18) . . . . ?
C22 C17 C18 C23 2.8(3) . . . . ?
C14 C13 C18 C17 -4.1(3) . . . . ?
Ge1 C13 C18 C17 170.37(15) . . . . ?
C14 C13 C18 C23 173.66(18) . . . . ?
Ge1 C13 C18 C23 -11.9(2) . . . . ?
O1 P1 C24A C25A -66.0(3) . . . . ?
C26A P1 C24A C25A 56.1(3) . . . . ?
C28A P1 C24A C25A -178.3(3) . . . . ?
O1 P1 C26A C27A 166.1(4) . . . . ?
C28A P1 C26A C27A -72.1(6) . . . . ?
C24A P1 C26A C27A 50.8(6) . . . . ?
O1 P1 C28A C29A -61.6(4) . . . . ?
C26A P1 C28A C29A 171.2(3) . . . . ?
C24A P1 C28A C29A 50.4(4) . . . . ?
O1 P1 C24B C25B -56.4(11) . . . . ?
C26B P1 C24B C25B 66.7(12) . . . . ?
C28B P1 C24B C25B 173.3(9) . . . . ?
O1 P1 C26B C27B 166.2(10) . . . . ?
C24B P1 C26B C27B 39.5(14) . . . . ?
C28B P1 C26B C27B -72.5(12) . . . . ?
O1 P1 C26C C27C 176.2(7) . . . . ?
C28C P1 C26C C27C -57.9(10) . . . . ?
O1 P1 C28C C29C 90.0(10) . . . . ?
C26C P1 C28C C29C -31.8(11) . . . . ?
O3A S1A C30A F2A 175.1(8) . . . . ?
O4A S1A C30A F2A 58.1(7) . . . . ?
O2A S1A C30A F2A -60.1(14) . . . . ?
O3A S1A C30A F3A -63.3(8) . . . . ?
O4A S1A C30A F3A 179.6(6) . . . . ?
O2A S1A C30A F3A 61.5(13) . . . . ?
O3A S1A C30A F1A 49.5(14) . . . . ?
O4A S1A C30A F1A -67.6(13) . . . . ?
O2A S1A C30A F1A 174.3(17) . . . . ?
O2B S1B C30B F3B 60(2) . . . . ?
O3B S1B C30B F3B -56.9(11) . . . . ?
O4B S1B C30B F3B -178.2(10) . . . . ?
O2B S1B C30B F2B -67(2) . . . . ?
O3B S1B C30B F2B 175.7(11) . . . . ?
O4B S1B C30B F2B 54.4(12) . . . . ?
O2B S1B C30B F1B -177(3) . . . . ?
O3B S1B C30B F1B 65.3(19) . . . . ?
O4B S1B C30B F1B -56.0(19) . . . . ?
O4C S1C C30C F1C -51.5(13) . . . . ?
O2C S1C C30C F1C -170.8(16) . . . . ?
O3C S1C C30C F1C 69.6(13) . . . . ?
O4C S1C C30C F2C 69.3(8) . . . . ?
O2C S1C C30C F2C -50.0(12) . . . . ?
O3C S1C C30C F2C -169.5(6) . . . . ?
O4C S1C C30C F3C -169.0(7) . . . . ?
O2C S1C C30C F3C 71.7(12) . . . . ?
O3C S1C C30C F3C -47.9(7) . . . . ?

_refine_diff_density_max         0.578
_refine_diff_density_min         -0.509
_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. 
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#######################################################################

data_ww109
_database_code_depnum_ccdc_archive 'CCDC 2170126'
loop_
_audit_author_name
_audit_author_address
'Mark Schmidtmann'
;IfC CvO University Oldenburg
Germany
;
_audit_update_record             
;
2022-05-03 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     
'[GeC4(CH3)2(Si(CH3)3)2(C6H5)(C7H12N2)] [CF3SO3]'
_chemical_formula_sum            'C26 H41 F3 Ge N2 O3 S Si2'
_chemical_formula_weight         647.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.5398(5)
_cell_length_b                   15.2690(8)
_cell_length_c                   22.8374(12)
_cell_angle_alpha                85.5562(19)
_cell_angle_beta                 89.910(2)
_cell_angle_gamma                75.0746(18)
_cell_volume                     3204.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9926
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      36.09

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_F_000             1352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.142
_shelx_estimated_absorpt_T_min   0.847
_shelx_estimated_absorpt_T_max   0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9220
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            331258
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.385
_diffrn_reflns_theta_max         36.318
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             31048
_reflns_number_gt                26668
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT V8.40A'
_computing_data_reduction        'Bruker SAINT V8.40A'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         31048
_refine_ls_number_parameters     709
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0292
_refine_ls_wR_factor_ref         0.0789
_refine_ls_wR_factor_gt          0.0749
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.004
_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 0.38708(2) 0.29389(2) 0.33426(2) 0.01366(2) Uani 1 1 d . . . . .
Si1 Si 0.55465(3) 0.21245(2) 0.21192(2) 0.01933(5) Uani 1 1 d . . . . .
Si2 Si 0.13103(3) 0.46225(2) 0.39126(2) 0.01932(5) Uani 1 1 d . . . . .
N1 N 0.19810(8) 0.17084(5) 0.32380(3) 0.01556(12) Uani 1 1 d . . . . .
N2 N 0.33075(8) 0.12721(5) 0.40229(3) 0.01536(12) Uani 1 1 d . . . . .
C1 C 0.42593(9) 0.30431(6) 0.25009(4) 0.01557(13) Uani 1 1 d . . . . .
C2 C 0.34646(9) 0.38906(6) 0.23078(4) 0.01602(13) Uani 1 1 d . . . . .
C3 C 0.24705(9) 0.44534(6) 0.27345(4) 0.01644(14) Uani 1 1 d . . . . .
C4 C 0.24393(9) 0.41057(6) 0.32981(4) 0.01582(13) Uani 1 1 d . . . . .
C5 C 0.35024(12) 0.43183(7) 0.16936(4) 0.02335(17) Uani 1 1 d . . . . .
H5A H 0.388574 0.485386 0.170492 0.035 Uiso 1 1 calc R U . . .
H5B H 0.251818 0.450175 0.152311 0.035 Uiso 1 1 calc R U . . .
H5C H 0.412798 0.387783 0.145279 0.035 Uiso 1 1 calc R U . . .
C6 C 0.15622(13) 0.53757(7) 0.25017(5) 0.02558(19) Uani 1 1 d . . . . .
H6A H 0.088816 0.530298 0.219689 0.038 Uiso 1 1 calc R U . . .
H6B H 0.219620 0.573947 0.233387 0.038 Uiso 1 1 calc R U . . .
H6C H 0.101193 0.568418 0.282284 0.038 Uiso 1 1 calc R U . . .
C7 C 0.51170(14) 0.10296(7) 0.23575(7) 0.0349(3) Uani 1 1 d . . . . .
H7A H 0.412616 0.105403 0.223027 0.052 Uiso 1 1 calc R U . . .
H7B H 0.519760 0.092872 0.278657 0.052 Uiso 1 1 calc R U . . .
H7C H 0.580130 0.053015 0.218115 0.052 Uiso 1 1 calc R U . . .
C8 C 0.74366(11) 0.20705(8) 0.23608(6) 0.0297(2) Uani 1 1 d . . . . .
H8A H 0.810780 0.153845 0.221156 0.045 Uiso 1 1 calc R U . . .
H8B H 0.749721 0.202117 0.279097 0.045 Uiso 1 1 calc R U . . .
H8C H 0.769756 0.262342 0.220689 0.045 Uiso 1 1 calc R U . . .
C9 C 0.54966(16) 0.22604(10) 0.13006(6) 0.0379(3) Uani 1 1 d . . . . .
H9A H 0.450069 0.233818 0.115753 0.057 Uiso 1 1 calc R U . . .
H9B H 0.613128 0.171827 0.114734 0.057 Uiso 1 1 calc R U . . .
H9C H 0.583162 0.279610 0.116672 0.057 Uiso 1 1 calc R U . . .
C10 C 0.16864(14) 0.37789(9) 0.45670(5) 0.0311(2) Uani 1 1 d . . . . .
H10A H 0.144508 0.321969 0.447113 0.047 Uiso 1 1 calc R U . . .
H10B H 0.109520 0.403274 0.489493 0.047 Uiso 1 1 calc R U . . .
H10C H 0.271639 0.364157 0.467825 0.047 Uiso 1 1 calc R U . . .
C11 C 0.17566(13) 0.56893(7) 0.41073(5) 0.02711(19) Uani 1 1 d . . . . .
H11A H 0.280355 0.556756 0.418087 0.041 Uiso 1 1 calc R U . . .
H11B H 0.123571 0.589969 0.446131 0.041 Uiso 1 1 calc R U . . .
H11C H 0.146414 0.615929 0.378178 0.041 Uiso 1 1 calc R U . . .
C12 C -0.06683(12) 0.48820(10) 0.37171(6) 0.0349(3) Uani 1 1 d . . . . .
H12A H -0.088387 0.532386 0.337344 0.052 Uiso 1 1 calc R U . . .
H12B H -0.124213 0.513602 0.404921 0.052 Uiso 1 1 calc R U . . .
H12C H -0.091396 0.432179 0.362631 0.052 Uiso 1 1 calc R U . . .
C13 C 0.55307(10) 0.28979(6) 0.38440(4) 0.01784(14) Uani 1 1 d . . . . .
C14 C 0.67201(11) 0.21369(7) 0.39178(5) 0.02262(17) Uani 1 1 d . . . . .
H14 H 0.672352 0.160920 0.372254 0.027 Uiso 1 1 calc R U . . .
C15 C 0.78986(12) 0.21443(8) 0.42742(5) 0.0286(2) Uani 1 1 d . . . . .
H15 H 0.869600 0.162142 0.432471 0.034 Uiso 1 1 calc R U . . .
C16 C 0.79071(13) 0.29179(9) 0.45562(6) 0.0324(2) Uani 1 1 d . . . . .
H16 H 0.871072 0.292379 0.479963 0.039 Uiso 1 1 calc R U . . .
C17 C 0.67422(13) 0.36814(8) 0.44822(5) 0.0293(2) Uani 1 1 d . . . . .
H17 H 0.675135 0.421098 0.467315 0.035 Uiso 1 1 calc R U . . .
C18 C 0.55596(11) 0.36719(7) 0.41282(4) 0.02150(16) Uani 1 1 d . . . . .
H18 H 0.476484 0.419648 0.407936 0.026 Uiso 1 1 calc R U . . .
C19 C 0.29918(9) 0.19225(6) 0.35722(4) 0.01507(13) Uani 1 1 d . . . . .
C20 C 0.16802(10) 0.09129(6) 0.34683(4) 0.01665(14) Uani 1 1 d . . . . .
C21 C 0.25158(10) 0.06386(6) 0.39661(4) 0.01674(14) Uani 1 1 d . . . . .
C22 C 0.12296(11) 0.22508(7) 0.27216(4) 0.02130(16) Uani 1 1 d . . . . .
H22A H 0.021665 0.252420 0.281634 0.032 Uiso 1 1 calc R U . . .
H22B H 0.126283 0.185965 0.239863 0.032 Uiso 1 1 calc R U . . .
H22C H 0.170557 0.273246 0.260369 0.032 Uiso 1 1 calc R U . . .
C23 C 0.06397(11) 0.04931(7) 0.31830(5) 0.02301(17) Uani 1 1 d . . . . .
H23A H 0.069093 -0.010535 0.338414 0.035 Uiso 1 1 calc R U . . .
H23B H 0.088983 0.042435 0.276978 0.035 Uiso 1 1 calc R U . . .
H23C H -0.034666 0.088394 0.320736 0.035 Uiso 1 1 calc R U . . .
C24 C 0.26524(12) -0.01724(7) 0.43883(4) 0.02325(17) Uani 1 1 d . . . . .
H24A H 0.199873 -0.052772 0.426535 0.035 Uiso 1 1 calc R U . . .
H24B H 0.239335 0.002464 0.478142 0.035 Uiso 1 1 calc R U . . .
H24C H 0.365494 -0.054853 0.439637 0.035 Uiso 1 1 calc R U . . .
C25 C 0.43009(11) 0.12234(7) 0.45206(4) 0.01981(15) Uani 1 1 d . . . . .
H25A H 0.524033 0.080532 0.444701 0.030 Uiso 1 1 calc R U . . .
H25B H 0.389285 0.100278 0.487943 0.030 Uiso 1 1 calc R U . . .
H25C H 0.443357 0.182963 0.456799 0.030 Uiso 1 1 calc R U . . .
Ge2 Ge 0.54494(2) 0.72236(2) 0.16122(2) 0.01503(2) Uani 1 1 d . . . . .
Si3 Si 0.74313(3) 0.55579(2) 0.08114(2) 0.02338(5) Uani 1 1 d . . . . .
Si4 Si 0.40805(3) 0.77479(2) 0.29454(2) 0.01965(5) Uani 1 1 d . . . . .
N3 N 0.75576(8) 0.83088(5) 0.18061(3) 0.01615(12) Uani 1 1 d . . . . .
N4 N 0.64132(8) 0.87781(5) 0.09820(3) 0.01637(12) Uani 1 1 d . . . . .
C26 C 0.65850(10) 0.59976(6) 0.15038(4) 0.01831(14) Uani 1 1 d . . . . .
C27 C 0.65582(10) 0.55262(6) 0.20315(4) 0.01834(14) Uani 1 1 d . . . . .
C28 C 0.57339(10) 0.60186(6) 0.25259(4) 0.01684(14) Uani 1 1 d . . . . .
C29 C 0.51782(10) 0.69332(6) 0.24434(4) 0.01689(14) Uani 1 1 d . . . . .
C30 C 0.72957(13) 0.45312(7) 0.21555(5) 0.0269(2) Uani 1 1 d . . . . .
H30A H 0.656263 0.419274 0.223501 0.040 Uiso 1 1 calc R U . . .
H30B H 0.794682 0.444801 0.249829 0.040 Uiso 1 1 calc R U . . .
H30C H 0.785766 0.430523 0.181381 0.040 Uiso 1 1 calc R U . . .
C31 C 0.55358(11) 0.54522(7) 0.30744(4) 0.02223(17) Uani 1 1 d . . . . .
H31A H 0.513027 0.495620 0.296924 0.033 Uiso 1 1 calc R U . . .
H31B H 0.487160 0.583381 0.333600 0.033 Uiso 1 1 calc R U . . .
H31C H 0.647674 0.519807 0.327500 0.033 Uiso 1 1 calc R U . . .
C32 C 0.69193(17) 0.64835(10) 0.02087(5) 0.0379(3) Uani 1 1 d . . . . .
H32A H 0.731844 0.625318 -0.016168 0.057 Uiso 1 1 calc R U . . .
H32B H 0.731061 0.699244 0.029907 0.057 Uiso 1 1 calc R U . . .
H32C H 0.585972 0.669132 0.017204 0.057 Uiso 1 1 calc R U . . .
C33 C 0.67399(15) 0.45863(9) 0.05981(6) 0.0360(3) Uani 1 1 d . . . . .
H33A H 0.567657 0.476251 0.059244 0.054 Uiso 1 1 calc R U . . .
H33B H 0.709357 0.406165 0.088323 0.054 Uiso 1 1 calc R U . . .
H33C H 0.708675 0.442524 0.020663 0.054 Uiso 1 1 calc R U . . .
C34 C 0.94560(13) 0.51954(10) 0.09091(6) 0.0360(3) Uani 1 1 d . . . . .
H34A H 0.972089 0.470435 0.122327 0.054 Uiso 1 1 calc R U . . .
H34B H 0.980728 0.571337 0.101337 0.054 Uiso 1 1 calc R U . . .
H34C H 0.989751 0.497919 0.054178 0.054 Uiso 1 1 calc R U . . .
C35 C 0.43005(13) 0.89029(7) 0.27176(5) 0.0269(2) Uani 1 1 d . . . . .
H35A H 0.532305 0.890225 0.275939 0.040 Uiso 1 1 calc R U . . .
H35B H 0.371013 0.934527 0.296694 0.040 Uiso 1 1 calc R U . . .
H35C H 0.398417 0.906849 0.230670 0.040 Uiso 1 1 calc R U . . .
C36 C 0.21453(13) 0.77326(8) 0.28322(6) 0.0300(2) Uani 1 1 d . . . . .
H36A H 0.191925 0.778539 0.241040 0.045 Uiso 1 1 calc R U . . .
H36B H 0.150782 0.824419 0.301549 0.045 Uiso 1 1 calc R U . . .
H36C H 0.199502 0.716035 0.301130 0.045 Uiso 1 1 calc R U . . .
C37 C 0.46486(18) 0.74635(9) 0.37360(5) 0.0359(3) Uani 1 1 d . . . . .
H37A H 0.422521 0.698058 0.390201 0.054 Uiso 1 1 calc R U . . .
H37B H 0.430913 0.800530 0.395320 0.054 Uiso 1 1 calc R U . . .
H37C H 0.570907 0.725586 0.376666 0.054 Uiso 1 1 calc R U . . .
C38 C 0.36071(10) 0.75622(6) 0.11845(4) 0.01781(14) Uani 1 1 d . . . . .
C39 C 0.27140(11) 0.84491(7) 0.11272(4) 0.02166(16) Uani 1 1 d . . . . .
H39 H 0.300351 0.891937 0.130405 0.026 Uiso 1 1 calc R U . . .
C40 C 0.14041(12) 0.86501(8) 0.08134(5) 0.02647(19) Uani 1 1 d . . . . .
H40 H 0.082104 0.925861 0.076707 0.032 Uiso 1 1 calc R U . . .
C41 C 0.09485(13) 0.79641(9) 0.05682(5) 0.0316(2) Uani 1 1 d . . . . .
H41 H 0.005651 0.810211 0.035323 0.038 Uiso 1 1 calc R U . . .
C42 C 0.18010(13) 0.70757(9) 0.06383(6) 0.0321(2) Uani 1 1 d . . . . .
H42 H 0.147782 0.660180 0.048139 0.038 Uiso 1 1 calc R U . . .
C43 C 0.65480(10) 0.81510(6) 0.14436(4) 0.01637(14) Uani 1 1 d . . . . .
C44 C 0.80394(10) 0.90477(6) 0.15804(4) 0.01693(14) Uani 1 1 d . . . . .
C45 C 0.73258(10) 0.93361(6) 0.10556(4) 0.01705(14) Uani 1 1 d . . . . .
C46 C 0.81782(11) 0.77434(7) 0.23368(4) 0.02254(17) Uani 1 1 d . . . . .
H46A H 0.765183 0.727698 0.242291 0.034 Uiso 1 1 calc R U . . .
H46B H 0.809521 0.812447 0.266780 0.034 Uiso 1 1 calc R U . . .
H46C H 0.920334 0.745029 0.227510 0.034 Uiso 1 1 calc R U . . .
C47 C 0.91053(11) 0.94111(7) 0.18947(4) 0.02311(17) Uani 1 1 d . . . . .
H47A H 0.873868 0.957239 0.228359 0.035 Uiso 1 1 calc R U . . .
H47B H 0.924734 0.995299 0.166881 0.035 Uiso 1 1 calc R U . . .
H47C H 1.003247 0.894736 0.193874 0.035 Uiso 1 1 calc R U . . .
C48 C 0.74305(12) 1.00744(7) 0.06053(4) 0.02343(17) Uani 1 1 d . . . . .
H48A H 0.648031 1.051252 0.054924 0.035 Uiso 1 1 calc R U . . .
H48B H 0.773943 0.981306 0.023299 0.035 Uiso 1 1 calc R U . . .
H48C H 0.814080 1.038353 0.073741 0.035 Uiso 1 1 calc R U . . .
C49 C 0.54627(11) 0.88922(7) 0.04635(4) 0.02154(16) Uani 1 1 d . . . . .
H49A H 0.504810 0.836863 0.045752 0.032 Uiso 1 1 calc R U . . .
H49B H 0.602523 0.893528 0.010791 0.032 Uiso 1 1 calc R U . . .
H49C H 0.467867 0.944918 0.047817 0.032 Uiso 1 1 calc R U . . .
C66 C 0.31311(12) 0.68772(7) 0.09385(5) 0.02442(18) Uani 1 1 d . . . . .
H66 H 0.371979 0.626976 0.097624 0.029 Uiso 1 1 calc R U . . .
S1 S 0.14782(3) 0.11584(2) 0.10649(2) 0.02662(5) Uani 1 1 d . . . . .
F1 F -0.04366(11) 0.26320(7) 0.13388(6) 0.0613(3) Uani 1 1 d . . . . .
F2 F 0.05805(13) 0.27917(6) 0.05149(4) 0.0488(2) Uani 1 1 d . . . . .
F3 F 0.17281(11) 0.27628(6) 0.13235(4) 0.04229(19) Uani 1 1 d . . . . .
O1 O 0.15821(12) 0.08554(7) 0.16759(4) 0.0379(2) Uani 1 1 d . . . . .
O2 O 0.28577(15) 0.10318(9) 0.07826(6) 0.0589(4) Uani 1 1 d . . . . .
O3 O 0.03802(17) 0.09080(8) 0.07399(6) 0.0617(4) Uani 1 1 d . . . . .
C50 C 0.08008(13) 0.23967(8) 0.10577(5) 0.0285(2) Uani 1 1 d . . . . .
S2 S 0.77175(3) 0.93197(2) 0.38712(2) 0.02143(4) Uani 1 1 d . . . . .
F4 F 0.86113(13) 0.75424(6) 0.39771(6) 0.0645(3) Uani 1 1 d . . . . .
F5 F 0.87739(10) 0.81848(7) 0.47798(4) 0.0514(3) Uani 1 1 d . . . . .
F6 F 1.03013(9) 0.82170(7) 0.40916(4) 0.0455(2) Uani 1 1 d . . . . .
O4 O 0.80133(11) 0.92914(7) 0.32563(4) 0.03526(19) Uani 1 1 d . . . . .
O5 O 0.82262(12) 0.99949(6) 0.41520(4) 0.0372(2) Uani 1 1 d . . . . .
O6 O 0.62976(10) 0.92510(7) 0.40419(4) 0.03467(19) Uani 1 1 d . . . . .
C51 C 0.89065(13) 0.82615(8) 0.41933(6) 0.0330(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 C13 1.9407(9) . ?
Ge1 C4 1.9412(9) . ?
Ge1 C1 1.9591(9) . ?
Ge1 C19 1.9823(8) . ?
Si1 C7 1.8628(12) . ?
Si1 C9 1.8642(13) . ?
Si1 C8 1.8660(11) . ?
Si1 C1 1.8799(9) . ?
Si2 C4 1.8658(9) . ?
Si2 C10 1.8672(12) . ?
Si2 C11 1.8715(11) . ?
Si2 C12 1.8733(12) . ?
N1 C19 1.3500(11) . ?
N1 C20 1.3836(11) . ?
N1 C22 1.4615(12) . ?
N2 C19 1.3509(11) . ?
N2 C21 1.3853(11) . ?
N2 C25 1.4661(12) . ?
C1 C2 1.3605(12) . ?
C2 C5 1.5051(13) . ?
C2 C3 1.5148(12) . ?
C3 C4 1.3569(12) . ?
C3 C6 1.5079(13) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
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 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.3980(13) . ?
C13 C14 1.3990(13) . ?
C14 C15 1.3918(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.3903(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.3875(17) . ?
C16 H16 0.9500 . ?
C17 C18 1.3928(14) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C20 C21 1.3640(13) . ?
C20 C23 1.4882(13) . ?
C21 C24 1.4875(13) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
Ge2 C26 1.9405(9) . ?
Ge2 C38 1.9414(9) . ?
Ge2 C29 1.9480(9) . ?
Ge2 C43 1.9826(9) . ?
Si3 C32 1.8642(13) . ?
Si3 C26 1.8666(10) . ?
Si3 C33 1.8682(13) . ?
Si3 C34 1.8757(13) . ?
Si4 C35 1.8636(11) . ?
Si4 C36 1.8709(12) . ?
Si4 C37 1.8715(12) . ?
Si4 C29 1.8719(9) . ?
N3 C43 1.3505(12) . ?
N3 C44 1.3879(11) . ?
N3 C46 1.4634(12) . ?
N4 C43 1.3509(11) . ?
N4 C45 1.3845(12) . ?
N4 C49 1.4645(12) . ?
C26 C27 1.3585(13) . ?
C27 C30 1.5056(13) . ?
C27 C28 1.5109(13) . ?
C28 C29 1.3583(12) . ?
C28 C31 1.5061(13) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
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 . ?
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 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C66 1.3972(14) . ?
C38 C39 1.3985(13) . ?
C39 C40 1.3929(15) . ?
C39 H39 0.9500 . ?
C40 C41 1.3878(17) . ?
C40 H40 0.9500 . ?
C41 C42 1.3876(18) . ?
C41 H41 0.9500 . ?
C42 C66 1.3944(16) . ?
C42 H42 0.9500 . ?
C44 C45 1.3639(13) . ?
C44 C47 1.4872(13) . ?
C45 C48 1.4886(13) . ?
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 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C66 H66 0.9500 . ?
S1 O3 1.4306(11) . ?
S1 O1 1.4310(10) . ?
S1 O2 1.4389(12) . ?
S1 C50 1.8327(13) . ?
F1 C50 1.3227(15) . ?
F2 C50 1.3284(13) . ?
F3 C50 1.3313(14) . ?
S2 O4 1.4337(8) . ?
S2 O6 1.4363(9) . ?
S2 O5 1.4389(10) . ?
S2 C51 1.8201(12) . ?
F4 C51 1.3312(17) . ?
F5 C51 1.3442(16) . ?
F6 C51 1.3356(15) . ?

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
C13 Ge1 C4 113.23(4) . . ?
C13 Ge1 C1 113.99(4) . . ?
C4 Ge1 C1 92.65(4) . . ?
C13 Ge1 C19 111.18(4) . . ?
C4 Ge1 C19 111.79(4) . . ?
C1 Ge1 C19 112.85(3) . . ?
C7 Si1 C9 108.36(7) . . ?
C7 Si1 C8 109.18(6) . . ?
C9 Si1 C8 107.08(6) . . ?
C7 Si1 C1 107.31(5) . . ?
C9 Si1 C1 116.22(5) . . ?
C8 Si1 C1 108.54(5) . . ?
C4 Si2 C10 107.96(5) . . ?
C4 Si2 C11 111.69(5) . . ?
C10 Si2 C11 108.80(6) . . ?
C4 Si2 C12 110.74(5) . . ?
C10 Si2 C12 108.44(6) . . ?
C11 Si2 C12 109.14(6) . . ?
C19 N1 C20 110.57(7) . . ?
C19 N1 C22 125.96(7) . . ?
C20 N1 C22 123.39(7) . . ?
C19 N2 C21 110.30(7) . . ?
C19 N2 C25 126.92(8) . . ?
C21 N2 C25 122.76(7) . . ?
C2 C1 Si1 132.19(7) . . ?
C2 C1 Ge1 104.54(6) . . ?
Si1 C1 Ge1 123.22(5) . . ?
C1 C2 C5 124.49(8) . . ?
C1 C2 C3 118.55(8) . . ?
C5 C2 C3 116.95(8) . . ?
C4 C3 C6 123.79(8) . . ?
C4 C3 C2 118.89(8) . . ?
C6 C3 C2 117.32(8) . . ?
C3 C4 Si2 128.59(7) . . ?
C3 C4 Ge1 105.05(6) . . ?
Si2 C4 Ge1 126.35(5) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 118.63(8) . . ?
C18 C13 Ge1 118.58(7) . . ?
C14 C13 Ge1 122.76(7) . . ?
C15 C14 C13 120.74(10) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 119.91(10) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.02(10) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.05(10) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.64(9) . . ?
C17 C18 H18 119.7 . . ?
C13 C18 H18 119.7 . . ?
N1 C19 N2 105.89(7) . . ?
N1 C19 Ge1 122.82(6) . . ?
N2 C19 Ge1 131.01(6) . . ?
C21 C20 N1 106.48(7) . . ?
C21 C20 C23 130.78(8) . . ?
N1 C20 C23 122.73(8) . . ?
C20 C21 N2 106.74(7) . . ?
C20 C21 C24 130.27(8) . . ?
N2 C21 C24 122.99(8) . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
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 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 H25A 109.5 . . ?
N2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 Ge2 C38 113.59(4) . . ?
C26 Ge2 C29 92.77(4) . . ?
C38 Ge2 C29 111.04(4) . . ?
C26 Ge2 C43 112.99(4) . . ?
C38 Ge2 C43 110.66(4) . . ?
C29 Ge2 C43 114.79(4) . . ?
C32 Si3 C26 108.59(5) . . ?
C32 Si3 C33 107.56(7) . . ?
C26 Si3 C33 110.96(5) . . ?
C32 Si3 C34 109.74(7) . . ?
C26 Si3 C34 109.71(5) . . ?
C33 Si3 C34 110.24(6) . . ?
C35 Si4 C36 109.55(6) . . ?
C35 Si4 C37 108.45(6) . . ?
C36 Si4 C37 110.99(6) . . ?
C35 Si4 C29 107.99(5) . . ?
C36 Si4 C29 106.47(5) . . ?
C37 Si4 C29 113.31(5) . . ?
C43 N3 C44 110.58(7) . . ?
C43 N3 C46 125.87(8) . . ?
C44 N3 C46 123.32(8) . . ?
C43 N4 C45 110.49(7) . . ?
C43 N4 C49 127.41(8) . . ?
C45 N4 C49 122.10(7) . . ?
C27 C26 Si3 128.00(7) . . ?
C27 C26 Ge2 104.81(7) . . ?
Si3 C26 Ge2 127.11(5) . . ?
C26 C27 C30 123.87(9) . . ?
C26 C27 C28 118.71(8) . . ?
C30 C27 C28 117.41(8) . . ?
C29 C28 C31 124.07(9) . . ?
C29 C28 C27 118.50(8) . . ?
C31 C28 C27 117.39(8) . . ?
C28 C29 Si4 130.03(7) . . ?
C28 C29 Ge2 104.48(6) . . ?
Si4 C29 Ge2 124.63(5) . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si3 C32 H32A 109.5 . . ?
Si3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si3 C33 H33A 109.5 . . ?
Si3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si3 C34 H34A 109.5 . . ?
Si3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si4 C35 H35A 109.5 . . ?
Si4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si4 C36 H36A 109.5 . . ?
Si4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si4 C37 H37A 109.5 . . ?
Si4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C66 C38 C39 118.50(9) . . ?
C66 C38 Ge2 118.11(7) . . ?
C39 C38 Ge2 123.36(7) . . ?
C40 C39 C38 120.68(10) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C41 C40 C39 120.19(10) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C42 C41 C40 119.74(10) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C66 120.13(11) . . ?
C41 C42 H42 119.9 . . ?
C66 C42 H42 119.9 . . ?
N3 C43 N4 105.78(7) . . ?
N3 C43 Ge2 124.92(6) . . ?
N4 C43 Ge2 129.20(7) . . ?
C45 C44 N3 106.36(8) . . ?
C45 C44 C47 130.60(8) . . ?
N3 C44 C47 123.03(8) . . ?
C44 C45 N4 106.76(7) . . ?
C44 C45 C48 131.13(9) . . ?
N4 C45 C48 122.09(8) . . ?
N3 C46 H46A 109.5 . . ?
N3 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N3 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 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N4 C49 H49A 109.5 . . ?
N4 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N4 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C42 C66 C38 120.70(10) . . ?
C42 C66 H66 119.7 . . ?
C38 C66 H66 119.7 . . ?
O3 S1 O1 114.98(7) . . ?
O3 S1 O2 115.12(9) . . ?
O1 S1 O2 113.96(8) . . ?
O3 S1 C50 102.96(7) . . ?
O1 S1 C50 103.96(5) . . ?
O2 S1 C50 103.73(6) . . ?
F1 C50 F2 107.77(11) . . ?
F1 C50 F3 106.41(11) . . ?
F2 C50 F3 107.15(10) . . ?
F1 C50 S1 111.54(8) . . ?
F2 C50 S1 112.01(9) . . ?
F3 C50 S1 111.66(9) . . ?
O4 S2 O6 116.05(6) . . ?
O4 S2 O5 114.44(6) . . ?
O6 S2 O5 114.70(6) . . ?
O4 S2 C51 103.33(6) . . ?
O6 S2 C51 103.33(6) . . ?
O5 S2 C51 102.45(6) . . ?
F4 C51 F6 107.53(11) . . ?
F4 C51 F5 108.33(11) . . ?
F6 C51 F5 106.55(11) . . ?
F4 C51 S2 111.45(10) . . ?
F6 C51 S2 111.75(8) . . ?
F5 C51 S2 111.01(9) . . ?

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 Si1 C1 C2 -135.79(10) . . . . ?
C9 Si1 C1 C2 -14.36(11) . . . . ?
C8 Si1 C1 C2 106.34(10) . . . . ?
C7 Si1 C1 Ge1 47.26(7) . . . . ?
C9 Si1 C1 Ge1 168.69(7) . . . . ?
C8 Si1 C1 Ge1 -70.62(7) . . . . ?
Si1 C1 C2 C5 -2.61(14) . . . . ?
Ge1 C1 C2 C5 174.76(8) . . . . ?
Si1 C1 C2 C3 177.57(7) . . . . ?
Ge1 C1 C2 C3 -5.06(9) . . . . ?
C1 C2 C3 C4 1.99(12) . . . . ?
C5 C2 C3 C4 -177.84(8) . . . . ?
C1 C2 C3 C6 -177.78(9) . . . . ?
C5 C2 C3 C6 2.40(12) . . . . ?
C6 C3 C4 Si2 1.13(14) . . . . ?
C2 C3 C4 Si2 -178.62(6) . . . . ?
C6 C3 C4 Ge1 -177.83(8) . . . . ?
C2 C3 C4 Ge1 2.43(10) . . . . ?
C10 Si2 C4 C3 176.70(9) . . . . ?
C11 Si2 C4 C3 -63.73(10) . . . . ?
C12 Si2 C4 C3 58.13(10) . . . . ?
C10 Si2 C4 Ge1 -4.55(8) . . . . ?
C11 Si2 C4 Ge1 115.01(6) . . . . ?
C12 Si2 C4 Ge1 -123.12(7) . . . . ?
C18 C13 C14 C15 1.01(15) . . . . ?
Ge1 C13 C14 C15 178.87(8) . . . . ?
C13 C14 C15 C16 -0.69(18) . . . . ?
C14 C15 C16 C17 -0.01(19) . . . . ?
C15 C16 C17 C18 0.4(2) . . . . ?
C16 C17 C18 C13 -0.04(18) . . . . ?
C14 C13 C18 C17 -0.64(15) . . . . ?
Ge1 C13 C18 C17 -178.59(9) . . . . ?
C20 N1 C19 N2 -1.39(10) . . . . ?
C22 N1 C19 N2 175.45(8) . . . . ?
C20 N1 C19 Ge1 173.17(6) . . . . ?
C22 N1 C19 Ge1 -9.99(13) . . . . ?
C21 N2 C19 N1 1.17(10) . . . . ?
C25 N2 C19 N1 -177.14(8) . . . . ?
C21 N2 C19 Ge1 -172.77(7) . . . . ?
C25 N2 C19 Ge1 8.92(14) . . . . ?
C19 N1 C20 C21 1.08(10) . . . . ?
C22 N1 C20 C21 -175.85(8) . . . . ?
C19 N1 C20 C23 -178.07(8) . . . . ?
C22 N1 C20 C23 5.00(14) . . . . ?
N1 C20 C21 N2 -0.33(10) . . . . ?
C23 C20 C21 N2 178.73(9) . . . . ?
N1 C20 C21 C24 -179.33(9) . . . . ?
C23 C20 C21 C24 -0.28(17) . . . . ?
C19 N2 C21 C20 -0.53(10) . . . . ?
C25 N2 C21 C20 177.87(8) . . . . ?
C19 N2 C21 C24 178.57(9) . . . . ?
C25 N2 C21 C24 -3.03(14) . . . . ?
C32 Si3 C26 C27 172.85(10) . . . . ?
C33 Si3 C26 C27 54.83(11) . . . . ?
C34 Si3 C26 C27 -67.22(11) . . . . ?
C32 Si3 C26 Ge2 -3.30(9) . . . . ?
C33 Si3 C26 Ge2 -121.31(7) . . . . ?
C34 Si3 C26 Ge2 116.63(7) . . . . ?
Si3 C26 C27 C30 2.71(15) . . . . ?
Ge2 C26 C27 C30 179.53(8) . . . . ?
Si3 C26 C27 C28 -176.77(7) . . . . ?
Ge2 C26 C27 C28 0.05(10) . . . . ?
C26 C27 C28 C29 -6.74(13) . . . . ?
C30 C27 C28 C29 173.75(9) . . . . ?
C26 C27 C28 C31 171.11(9) . . . . ?
C30 C27 C28 C31 -8.40(13) . . . . ?
C31 C28 C29 Si4 0.84(14) . . . . ?
C27 C28 C29 Si4 178.54(7) . . . . ?
C31 C28 C29 Ge2 -168.70(8) . . . . ?
C27 C28 C29 Ge2 9.00(10) . . . . ?
C35 Si4 C29 C28 157.23(9) . . . . ?
C36 Si4 C29 C28 -85.20(10) . . . . ?
C37 Si4 C29 C28 37.08(11) . . . . ?
C35 Si4 C29 Ge2 -35.12(7) . . . . ?
C36 Si4 C29 Ge2 82.46(7) . . . . ?
C37 Si4 C29 Ge2 -155.26(6) . . . . ?
C66 C38 C39 C40 -2.32(15) . . . . ?
Ge2 C38 C39 C40 179.87(8) . . . . ?
C38 C39 C40 C41 1.96(16) . . . . ?
C39 C40 C41 C42 0.20(18) . . . . ?
C40 C41 C42 C66 -1.9(2) . . . . ?
C44 N3 C43 N4 1.29(10) . . . . ?
C46 N3 C43 N4 -173.39(9) . . . . ?
C44 N3 C43 Ge2 -175.29(6) . . . . ?
C46 N3 C43 Ge2 10.03(13) . . . . ?
C45 N4 C43 N3 -0.57(10) . . . . ?
C49 N4 C43 N3 179.42(9) . . . . ?
C45 N4 C43 Ge2 175.81(7) . . . . ?
C49 N4 C43 Ge2 -4.20(14) . . . . ?
C43 N3 C44 C45 -1.52(10) . . . . ?
C46 N3 C44 C45 173.32(8) . . . . ?
C43 N3 C44 C47 177.20(9) . . . . ?
C46 N3 C44 C47 -7.96(14) . . . . ?
N3 C44 C45 N4 1.11(10) . . . . ?
C47 C44 C45 N4 -177.48(9) . . . . ?
N3 C44 C45 C48 -177.45(10) . . . . ?
C47 C44 C45 C48 3.96(18) . . . . ?
C43 N4 C45 C44 -0.36(10) . . . . ?
C49 N4 C45 C44 179.65(8) . . . . ?
C43 N4 C45 C48 178.36(9) . . . . ?
C49 N4 C45 C48 -1.63(14) . . . . ?
C41 C42 C66 C38 1.57(19) . . . . ?
C39 C38 C66 C42 0.56(16) . . . . ?
Ge2 C38 C66 C42 178.49(9) . . . . ?
O3 S1 C50 F1 63.76(12) . . . . ?
O1 S1 C50 F1 -56.49(11) . . . . ?
O2 S1 C50 F1 -175.94(11) . . . . ?
O3 S1 C50 F2 -57.14(11) . . . . ?
O1 S1 C50 F2 -177.39(9) . . . . ?
O2 S1 C50 F2 63.17(11) . . . . ?
O3 S1 C50 F3 -177.33(10) . . . . ?
O1 S1 C50 F3 62.42(10) . . . . ?
O2 S1 C50 F3 -57.02(11) . . . . ?
O4 S2 C51 F4 -59.89(11) . . . . ?
O6 S2 C51 F4 61.44(11) . . . . ?
O5 S2 C51 F4 -179.09(10) . . . . ?
O4 S2 C51 F6 60.45(12) . . . . ?
O6 S2 C51 F6 -178.21(10) . . . . ?
O5 S2 C51 F6 -58.74(11) . . . . ?
O4 S2 C51 F5 179.25(10) . . . . ?
O6 S2 C51 F5 -59.42(11) . . . . ?
O5 S2 C51 F5 60.06(10) . . . . ?

_refine_diff_density_max         0.830
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_ww150c
_database_code_depnum_ccdc_archive 'CCDC 2170133'
loop_
_audit_author_name
_audit_author_address
'Mark Schmidtmann'
;IfC CvO University Oldenburg
Germany
;
_audit_update_record             
;
2022-05-03 deposited with the CCDC.	2022-06-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     
'[SiC4(C6H5)2(Si(CH3)3)2(C7H12N2)(C6H5)] [CF3SO3]'
_chemical_formula_sum            'C36 H45 F3 N2 O3 S Si3'
_chemical_formula_weight         727.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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                   23.7374(19)
_cell_length_b                   10.6333(8)
_cell_length_c                   32.035(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.229(3)
_cell_angle_gamma                90
_cell_volume                     7537.2(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9689
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      34.66

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             3072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.233
_shelx_estimated_absorpt_T_min   0.913
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9758
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            379845
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         1.329
_diffrn_reflns_theta_max         34.971
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             33097
_reflns_number_gt                24532
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         33097
_refine_ls_number_parameters     885
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1239
_refine_ls_wR_factor_gt          0.1087
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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
S1 S 0.08260(2) 0.63292(4) 0.42462(2) 0.03097(7) Uani 1 1 d . . . . .
F1 F 0.18434(4) 0.51197(9) 0.46501(3) 0.0394(2) Uani 1 1 d . . . . .
F2 F 0.15417(5) 0.50825(11) 0.39299(4) 0.0504(3) Uani 1 1 d . . . . .
F3 F 0.11067(6) 0.39229(10) 0.42729(4) 0.0602(3) Uani 1 1 d . . . . .
O1 O 0.03249(5) 0.60574(17) 0.38389(4) 0.0564(4) Uani 1 1 d . . . . .
O2 O 0.07057(5) 0.61491(13) 0.46534(4) 0.0426(3) Uani 1 1 d . . . . .
O3 O 0.11765(5) 0.74211(11) 0.42337(5) 0.0456(3) Uani 1 1 d . . . . .
C71 C 0.13516(7) 0.50549(13) 0.42752(5) 0.0315(3) Uani 1 1 d . . . . .
S2 S 0.11814(2) 0.59445(3) 0.94833(2) 0.02487(6) Uani 1 1 d . . . . .
F4 F 0.03397(4) 0.49501(12) 0.87785(3) 0.0488(3) Uani 1 1 d . . . . .
F5 F 0.08828(6) 0.36015(10) 0.92526(4) 0.0548(3) Uani 1 1 d . . . . .
F6 F 0.12465(5) 0.45810(12) 0.88207(4) 0.0528(3) Uani 1 1 d . . . . .
O4 O 0.17823(4) 0.55163(10) 0.97377(4) 0.0333(2) Uani 1 1 d . . . . .
O5 O 0.07680(5) 0.58906(12) 0.97210(4) 0.0392(2) Uani 1 1 d . . . . .
O6 O 0.11512(5) 0.70452(11) 0.92186(5) 0.0474(3) Uani 1 1 d . . . . .
C72 C 0.09004(6) 0.47071(14) 0.90651(5) 0.0309(3) Uani 1 1 d . . . . .
Si1 Si 0.20374(2) 0.57718(3) 0.63834(2) 0.01396(5) Uani 1 1 d . . . . .
Si2 Si 0.16373(2) 0.84214(3) 0.57814(2) 0.01999(6) Uani 1 1 d . . . . .
Si3 Si 0.17622(2) 0.37760(3) 0.71100(2) 0.01600(5) Uani 1 1 d . . . . .
N1 N 0.12200(4) 0.42464(9) 0.56817(3) 0.01882(16) Uani 1 1 d . . . . .
N2 N 0.21271(4) 0.38910(9) 0.57163(3) 0.01807(16) Uani 1 1 d . . . . .
C1 C 0.16105(4) 0.72784(10) 0.62200(3) 0.01534(16) Uani 1 1 d . . . . .
C2 C 0.12625(4) 0.73328(9) 0.64770(3) 0.01404(16) Uani 1 1 d . . . . .
C3 C 0.13442(4) 0.62967(9) 0.68179(3) 0.01385(16) Uani 1 1 d . . . . .
C4 C 0.16970(4) 0.52983(9) 0.68012(3) 0.01397(16) Uani 1 1 d . . . . .
C5 C 0.07822(4) 0.82981(10) 0.64141(3) 0.01618(17) Uani 1 1 d . . . . .
C6 C 0.09142(6) 0.95220(12) 0.65708(5) 0.0295(3) Uani 1 1 d . . . . .
H6 H 0.131899 0.975104 0.674259 0.035 Uiso 1 1 calc R U . . .
C7 C 0.04553(7) 1.04150(13) 0.64769(6) 0.0391(3) Uani 1 1 d . . . . .
H7 H 0.055052 1.125012 0.658479 0.047 Uiso 1 1 calc R U . . .
C8 C -0.01374(6) 1.00999(13) 0.62285(5) 0.0333(3) Uani 1 1 d . . . . .
H8 H -0.044776 1.071447 0.616429 0.040 Uiso 1 1 calc R U . . .
C9 C -0.02731(5) 0.88800(13) 0.60746(4) 0.0265(2) Uani 1 1 d . . . . .
H9 H -0.067918 0.865409 0.590509 0.032 Uiso 1 1 calc R U . . .
C10 C 0.01821(5) 0.79836(11) 0.61670(4) 0.0214(2) Uani 1 1 d . . . . .
H10 H 0.008399 0.714768 0.606081 0.026 Uiso 1 1 calc R U . . .
C11 C 0.10855(5) 0.64143(10) 0.71762(4) 0.01611(17) Uani 1 1 d . . . . .
C12 C 0.14884(5) 0.65349(11) 0.76175(4) 0.0220(2) Uani 1 1 d . . . . .
H12 H 0.190914 0.660298 0.767594 0.026 Uiso 1 1 calc R U . . .
C13 C 0.12830(7) 0.65569(13) 0.79737(4) 0.0303(3) Uani 1 1 d . . . . .
H13 H 0.156197 0.663669 0.827242 0.036 Uiso 1 1 calc R U . . .
C14 C 0.06685(7) 0.64617(14) 0.78893(5) 0.0335(3) Uani 1 1 d . . . . .
H14 H 0.052421 0.647928 0.812978 0.040 Uiso 1 1 calc R U . . .
C15 C 0.02665(6) 0.63407(14) 0.74522(5) 0.0340(3) Uani 1 1 d . . . . .
H15 H -0.015360 0.626698 0.739560 0.041 Uiso 1 1 calc R U . . .
C16 C 0.04676(5) 0.63253(13) 0.70956(4) 0.0261(2) Uani 1 1 d . . . . .
H16 H 0.018579 0.625447 0.679756 0.031 Uiso 1 1 calc R U . . .
C17 C 0.19659(7) 0.75571(16) 0.54178(4) 0.0339(3) Uani 1 1 d . . . . .
H17A H 0.238020 0.730056 0.559554 0.051 Uiso 1 1 calc R U . . .
H17B H 0.196938 0.810616 0.517301 0.051 Uiso 1 1 calc R U . . .
H17C H 0.172097 0.680983 0.529337 0.051 Uiso 1 1 calc R U . . .
C18 C 0.21395(8) 0.97661(14) 0.60621(5) 0.0368(3) Uani 1 1 d . . . . .
H18A H 0.192296 1.033110 0.619389 0.055 Uiso 1 1 calc R U . . .
H18B H 0.225616 1.022778 0.584123 0.055 Uiso 1 1 calc R U . . .
H18C H 0.250256 0.944405 0.629839 0.055 Uiso 1 1 calc R U . . .
C19 C 0.08803(7) 0.90045(16) 0.54154(5) 0.0371(3) Uani 1 1 d . . . . .
H19A H 0.061364 0.828766 0.528874 0.056 Uiso 1 1 calc R U . . .
H19B H 0.092104 0.951115 0.517234 0.056 Uiso 1 1 calc R U . . .
H19C H 0.070762 0.952186 0.559238 0.056 Uiso 1 1 calc R U . . .
C20 C 0.18791(5) 0.25229(11) 0.67359(4) 0.0232(2) Uani 1 1 d . . . . .
H20A H 0.152627 0.248945 0.645663 0.035 Uiso 1 1 calc R U . . .
H20B H 0.193136 0.170688 0.688749 0.035 Uiso 1 1 calc R U . . .
H20C H 0.224050 0.271862 0.666846 0.035 Uiso 1 1 calc R U . . .
C21 C 0.24033(6) 0.37504(13) 0.76613(4) 0.0280(2) Uani 1 1 d . . . . .
H21A H 0.278045 0.395140 0.761653 0.042 Uiso 1 1 calc R U . . .
H21B H 0.243473 0.291207 0.779492 0.042 Uiso 1 1 calc R U . . .
H21C H 0.233125 0.437423 0.786151 0.042 Uiso 1 1 calc R U . . .
C22 C 0.10573(6) 0.33840(12) 0.72115(5) 0.0261(2) Uani 1 1 d . . . . .
H22A H 0.101808 0.394267 0.744278 0.039 Uiso 1 1 calc R U . . .
H22B H 0.107545 0.250893 0.731151 0.039 Uiso 1 1 calc R U . . .
H22C H 0.070757 0.349440 0.693353 0.039 Uiso 1 1 calc R U . . .
C23 C 0.28801(4) 0.58485(10) 0.66334(4) 0.01711(17) Uani 1 1 d . . . . .
C24 C 0.32014(5) 0.49032(12) 0.69269(5) 0.0268(2) Uani 1 1 d . . . . .
H24 H 0.298457 0.425120 0.700543 0.032 Uiso 1 1 calc R U . . .
C25 C 0.38303(5) 0.48924(13) 0.71070(5) 0.0300(3) Uani 1 1 d . . . . .
H25 H 0.403802 0.424640 0.730896 0.036 Uiso 1 1 calc R U . . .
C26 C 0.41513(5) 0.58275(13) 0.69904(5) 0.0288(3) Uani 1 1 d . . . . .
H26 H 0.458059 0.581072 0.710345 0.035 Uiso 1 1 calc R U . . .
C27 C 0.38437(6) 0.67855(15) 0.67085(5) 0.0326(3) Uani 1 1 d . . . . .
H27 H 0.406358 0.743886 0.663395 0.039 Uiso 1 1 calc R U . . .
C28 C 0.32147(5) 0.68025(12) 0.65328(4) 0.0255(2) Uani 1 1 d . . . . .
H28 H 0.301034 0.747255 0.634175 0.031 Uiso 1 1 calc R U . . .
C29 C 0.17979(4) 0.46137(10) 0.58924(3) 0.01628(17) Uani 1 1 d . . . . .
C30 C 0.11819(5) 0.32916(11) 0.53815(4) 0.02035(19) Uani 1 1 d . . . . .
C31 C 0.17550(5) 0.30639(10) 0.54022(4) 0.01816(18) Uani 1 1 d . . . . .
C32 C 0.06928(5) 0.47914(16) 0.57470(5) 0.0368(4) Uani 1 1 d . . . . .
H32A H 0.067638 0.449916 0.603246 0.055 Uiso 1 1 calc R U . . .
H32B H 0.032494 0.452977 0.550167 0.055 Uiso 1 1 calc R U . . .
H32C H 0.072347 0.571069 0.575051 0.055 Uiso 1 1 calc R U . . .
C33 C 0.05996(6) 0.27157(15) 0.50992(5) 0.0358(3) Uani 1 1 d . . . . .
H33A H 0.035234 0.334287 0.488764 0.054 Uiso 1 1 calc R U . . .
H33B H 0.038447 0.241965 0.529017 0.054 Uiso 1 1 calc R U . . .
H33C H 0.067704 0.200391 0.493314 0.054 Uiso 1 1 calc R U . . .
C34 C 0.19769(6) 0.21573(12) 0.51440(4) 0.0262(2) Uani 1 1 d . . . . .
H34A H 0.166005 0.153920 0.499895 0.039 Uiso 1 1 calc R U . . .
H34B H 0.233590 0.172429 0.534723 0.039 Uiso 1 1 calc R U . . .
H34C H 0.208105 0.261027 0.491541 0.039 Uiso 1 1 calc R U . . .
C35 C 0.27779(6) 0.39709(17) 0.58114(6) 0.0381(3) Uani 1 1 d . . . . .
H35A H 0.291387 0.483949 0.588844 0.057 Uiso 1 1 calc R U . . .
H35B H 0.286187 0.370981 0.554636 0.057 Uiso 1 1 calc R U . . .
H35C H 0.299344 0.341676 0.606316 0.057 Uiso 1 1 calc R U . . .
Si4 Si 0.19832(2) 0.61838(3) 0.13582(2) 0.01234(5) Uani 1 1 d . . . . .
Si5 Si 0.15393(2) 0.87993(3) 0.07380(2) 0.01673(6) Uani 1 1 d . . . . .
Si6 Si 0.17621(2) 0.42374(3) 0.21175(2) 0.01378(5) Uani 1 1 d . . . . .
N3 N 0.12007(4) 0.44513(8) 0.07203(3) 0.01569(15) Uani 1 1 d . . . . .
N4 N 0.20919(4) 0.43388(8) 0.06913(3) 0.01641(15) Uani 1 1 d . . . . .
C36 C 0.15347(4) 0.76569(9) 0.11835(3) 0.01435(16) Uani 1 1 d . . . . .
C37 C 0.12281(4) 0.77641(9) 0.14698(3) 0.01304(15) Uani 1 1 d . . . . .
C38 C 0.13434(4) 0.67664(9) 0.18281(3) 0.01218(15) Uani 1 1 d . . . . .
C39 C 0.16787(4) 0.57495(9) 0.17995(3) 0.01237(15) Uani 1 1 d . . . . .
C40 C 0.07644(4) 0.87560(9) 0.14265(3) 0.01565(17) Uani 1 1 d . . . . .
C41 C 0.08652(6) 0.97600(13) 0.17217(6) 0.0350(3) Uani 1 1 d . . . . .
H41 H 0.123677 0.981918 0.196863 0.042 Uiso 1 1 calc R U . . .
C42 C 0.04250(7) 1.06800(14) 0.16577(7) 0.0467(4) Uani 1 1 d . . . . .
H42 H 0.050073 1.136815 0.185976 0.056 Uiso 1 1 calc R U . . .
C43 C -0.01223(7) 1.06035(15) 0.13026(6) 0.0404(4) Uani 1 1 d . . . . .
H43 H -0.041602 1.124878 0.125411 0.048 Uiso 1 1 calc R U . . .
C44 C -0.02354(7) 0.95776(19) 0.10203(5) 0.0431(4) Uani 1 1 d . . . . .
H44 H -0.061606 0.949586 0.078367 0.052 Uiso 1 1 calc R U . . .
C45 C 0.02053(6) 0.86645(15) 0.10810(4) 0.0314(3) Uani 1 1 d . . . . .
H45 H 0.012337 0.796560 0.088316 0.038 Uiso 1 1 calc R U . . .
C46 C 0.11089(4) 0.69063(9) 0.21983(3) 0.01393(16) Uani 1 1 d . . . . .
C47 C 0.15230(5) 0.69182(10) 0.26389(3) 0.01775(18) Uani 1 1 d . . . . .
H47 H 0.194382 0.693279 0.269307 0.021 Uiso 1 1 calc R U . . .
C48 C 0.13271(6) 0.69088(12) 0.29996(4) 0.0245(2) Uani 1 1 d . . . . .
H48 H 0.161347 0.692294 0.329734 0.029 Uiso 1 1 calc R U . . .
C49 C 0.07126(6) 0.68787(12) 0.29239(4) 0.0277(2) Uani 1 1 d . . . . .
H49 H 0.057669 0.684731 0.316848 0.033 Uiso 1 1 calc R U . . .
C50 C 0.03001(6) 0.68949(12) 0.24874(5) 0.0264(2) Uani 1 1 d . . . . .
H50 H -0.012036 0.688686 0.243464 0.032 Uiso 1 1 calc R U . . .
C51 C 0.04922(5) 0.69228(11) 0.21258(4) 0.01975(19) Uani 1 1 d . . . . .
H51 H 0.020366 0.695309 0.182897 0.024 Uiso 1 1 calc R U . . .
C52 C 0.20509(6) 0.81679(13) 0.04626(4) 0.0252(2) Uani 1 1 d . . . . .
H52A H 0.190823 0.733691 0.033606 0.038 Uiso 1 1 calc R U . . .
H52B H 0.246198 0.809568 0.068423 0.038 Uiso 1 1 calc R U . . .
H52C H 0.205136 0.873954 0.022271 0.038 Uiso 1 1 calc R U . . .
C53 C 0.18372(8) 1.03246(12) 0.10173(5) 0.0345(3) Uani 1 1 d . . . . .
H53A H 0.222518 1.018347 0.126132 0.052 Uiso 1 1 calc R U . . .
H53B H 0.154873 1.068573 0.113869 0.052 Uiso 1 1 calc R U . . .
H53C H 0.189434 1.090667 0.079876 0.052 Uiso 1 1 calc R U . . .
C54 C 0.07901(6) 0.90164(16) 0.02788(5) 0.0346(3) Uani 1 1 d . . . . .
H54A H 0.051484 0.945164 0.039615 0.052 Uiso 1 1 calc R U . . .
H54B H 0.062125 0.819301 0.016083 0.052 Uiso 1 1 calc R U . . .
H54C H 0.084105 0.951855 0.003837 0.052 Uiso 1 1 calc R U . . .
C55 C 0.18362(5) 0.29362(10) 0.17455(4) 0.02058(19) Uani 1 1 d . . . . .
H55A H 0.218250 0.310399 0.165592 0.031 Uiso 1 1 calc R U . . .
H55B H 0.146699 0.288845 0.147822 0.031 Uiso 1 1 calc R U . . .
H55C H 0.189800 0.213634 0.190789 0.031 Uiso 1 1 calc R U . . .
C56 C 0.24416(6) 0.42259(12) 0.26450(4) 0.0251(2) Uani 1 1 d . . . . .
H56A H 0.238444 0.482874 0.285768 0.038 Uiso 1 1 calc R U . . .
H56B H 0.279914 0.446164 0.257822 0.038 Uiso 1 1 calc R U . . .
H56C H 0.249806 0.338120 0.277618 0.038 Uiso 1 1 calc R U . . .
C57 C 0.10720(5) 0.38808(11) 0.22443(4) 0.0230(2) Uani 1 1 d . . . . .
H57A H 0.071395 0.395470 0.196989 0.034 Uiso 1 1 calc R U . . .
H57B H 0.104068 0.447729 0.246809 0.034 Uiso 1 1 calc R U . . .
H57C H 0.109866 0.302281 0.236168 0.034 Uiso 1 1 calc R U . . .
C58 C 0.28245(4) 0.63124(10) 0.15985(3) 0.01546(16) Uani 1 1 d . . . . .
C59 C 0.31690(5) 0.52786(11) 0.18237(4) 0.0228(2) Uani 1 1 d . . . . .
H59 H 0.296889 0.454071 0.186409 0.027 Uiso 1 1 calc R U . . .
C60 C 0.37966(5) 0.53125(12) 0.19888(5) 0.0267(2) Uani 1 1 d . . . . .
H60 H 0.402136 0.460587 0.214306 0.032 Uiso 1 1 calc R U . . .
C61 C 0.40950(5) 0.63786(13) 0.19282(4) 0.0257(2) Uani 1 1 d . . . . .
H61 H 0.452396 0.639436 0.203210 0.031 Uiso 1 1 calc R U . . .
C62 C 0.37649(5) 0.74196(12) 0.17157(4) 0.0250(2) Uani 1 1 d . . . . .
H62 H 0.396862 0.815523 0.167797 0.030 Uiso 1 1 calc R U . . .
C63 C 0.31359(5) 0.73941(11) 0.15569(4) 0.01952(19) Uani 1 1 d . . . . .
H63 H 0.291491 0.812182 0.141826 0.023 Uiso 1 1 calc R U . . .
C64 C 0.17571(4) 0.49757(9) 0.08858(3) 0.01429(16) Uani 1 1 d . . . . .
C65 C 0.11844(5) 0.34841(10) 0.04303(4) 0.01839(18) Uani 1 1 d . . . . .
C66 C 0.17462(5) 0.34126(10) 0.04112(4) 0.01913(18) Uani 1 1 d . . . . .
C67 C 0.06730(5) 0.48569(12) 0.08178(4) 0.0243(2) Uani 1 1 d . . . . .
H67A H 0.072591 0.573422 0.091831 0.037 Uiso 1 1 calc R U . . .
H67B H 0.062917 0.432437 0.105391 0.037 Uiso 1 1 calc R U . . .
H67C H 0.031021 0.478396 0.054672 0.037 Uiso 1 1 calc R U . . .
C68 C 0.06275(6) 0.27460(12) 0.01959(4) 0.0275(2) Uani 1 1 d . . . . .
H68A H 0.031407 0.330446 0.000071 0.041 Uiso 1 1 calc R U . . .
H68B H 0.048450 0.236046 0.041727 0.041 Uiso 1 1 calc R U . . .
H68C H 0.071677 0.208641 0.001532 0.041 Uiso 1 1 calc R U . . .
C69 C 0.19868(7) 0.25863(12) 0.01404(5) 0.0290(3) Uani 1 1 d . . . . .
H69A H 0.237495 0.223096 0.033285 0.044 Uiso 1 1 calc R U . . .
H69B H 0.204427 0.307953 -0.009947 0.044 Uiso 1 1 calc R U . . .
H69C H 0.169972 0.190351 0.000944 0.044 Uiso 1 1 calc R U . . .
C70 C 0.27045(5) 0.46326(13) 0.07134(4) 0.0246(2) Uani 1 1 d . . . . .
H70A H 0.297492 0.393278 0.085484 0.037 Uiso 1 1 calc R U . . .
H70B H 0.284658 0.539885 0.089035 0.037 Uiso 1 1 calc R U . . .
H70C H 0.270212 0.476280 0.040996 0.037 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
S1 O3 1.4373(13) . ?
S1 O1 1.4412(12) . ?
S1 O2 1.4457(11) . ?
S1 C71 1.8214(16) . ?
F1 C71 1.3396(17) . ?
F2 C71 1.3377(16) . ?
F3 C71 1.3356(17) . ?
S2 O6 1.4316(12) . ?
S2 O4 1.4369(10) . ?
S2 O5 1.4447(11) . ?
S2 C72 1.8229(15) . ?
F4 C72 1.3403(17) . ?
F5 C72 1.3277(18) . ?
F6 C72 1.3312(16) . ?
Si1 C4 1.8656(10) . ?
Si1 C1 1.8664(11) . ?
Si1 C23 1.8679(10) . ?
Si1 C29 1.9149(11) . ?
Si2 C19 1.8607(14) . ?
Si2 C17 1.8623(14) . ?
Si2 C18 1.8703(15) . ?
Si2 C1 1.8762(10) . ?
Si3 C22 1.8636(12) . ?
Si3 C21 1.8679(13) . ?
Si3 C4 1.8741(10) . ?
Si3 C20 1.8787(12) . ?
N1 C29 1.3489(13) . ?
N1 C30 1.3788(14) . ?
N1 C32 1.4612(15) . ?
N2 C29 1.3558(13) . ?
N2 C31 1.3865(15) . ?
N2 C35 1.4649(15) . ?
C1 C2 1.3624(13) . ?
C2 C5 1.4926(14) . ?
C2 C3 1.5135(14) . ?
C3 C4 1.3651(13) . ?
C3 C11 1.4901(14) . ?
C5 C6 1.3892(16) . ?
C5 C10 1.3968(15) . ?
C6 C7 1.3934(18) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.3901(16) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.3968(16) . ?
C11 C16 1.3974(15) . ?
C12 C13 1.3939(16) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.3885(17) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C28 1.3962(16) . ?
C23 C24 1.3989(16) . ?
C24 C25 1.3921(16) . ?
C24 H24 0.9500 . ?
C25 C26 1.3839(19) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.3921(17) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C30 C31 1.3596(15) . ?
C30 C33 1.4826(17) . ?
C31 C34 1.4854(15) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
Si4 C36 1.8625(10) . ?
Si4 C39 1.8641(10) . ?
Si4 C58 1.8671(10) . ?
Si4 C64 1.9079(10) . ?
Si5 C53 1.8635(13) . ?
Si5 C52 1.8657(12) . ?
Si5 C54 1.8669(14) . ?
Si5 C36 1.8770(10) . ?
Si6 C57 1.8639(11) . ?
Si6 C56 1.8666(12) . ?
Si6 C39 1.8751(10) . ?
Si6 C55 1.8754(11) . ?
N3 C64 1.3525(13) . ?
N3 C65 1.3771(14) . ?
N3 C67 1.4616(14) . ?
N4 C64 1.3554(12) . ?
N4 C66 1.3839(14) . ?
N4 C70 1.4637(14) . ?
C36 C37 1.3666(13) . ?
C37 C40 1.4942(14) . ?
C37 C38 1.5135(13) . ?
C38 C39 1.3653(13) . ?
C38 C46 1.4886(13) . ?
C40 C41 1.3881(16) . ?
C40 C45 1.3901(16) . ?
C41 C42 1.3913(19) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.380(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.3884(19) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C51 1.3967(14) . ?
C46 C47 1.3977(14) . ?
C47 C48 1.3934(15) . ?
C47 H47 0.9500 . ?
C48 C49 1.3895(19) . ?
C48 H48 0.9500 . ?
C49 C50 1.387(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.3906(15) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
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 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C63 1.3995(15) . ?
C58 C59 1.4038(15) . ?
C59 C60 1.3892(16) . ?
C59 H59 0.9500 . ?
C60 C61 1.3870(18) . ?
C60 H60 0.9500 . ?
C61 C62 1.3843(19) . ?
C61 H61 0.9500 . ?
C62 C63 1.3924(16) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C65 C66 1.3589(15) . ?
C65 C68 1.4859(16) . ?
C66 C69 1.4864(16) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 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
O3 S1 O1 115.67(9) . . ?
O3 S1 O2 115.95(8) . . ?
O1 S1 O2 114.98(7) . . ?
O3 S1 C71 102.10(7) . . ?
O1 S1 C71 102.86(8) . . ?
O2 S1 C71 102.17(7) . . ?
F3 C71 F2 106.96(12) . . ?
F3 C71 F1 106.71(12) . . ?
F2 C71 F1 107.16(13) . . ?
F3 C71 S1 112.42(11) . . ?
F2 C71 S1 111.80(10) . . ?
F1 C71 S1 111.47(9) . . ?
O6 S2 O4 114.93(7) . . ?
O6 S2 O5 116.52(8) . . ?
O4 S2 O5 114.38(7) . . ?
O6 S2 C72 103.20(8) . . ?
O4 S2 C72 102.24(7) . . ?
O5 S2 C72 102.77(7) . . ?
F5 C72 F6 107.70(13) . . ?
F5 C72 F4 107.13(12) . . ?
F6 C72 F4 106.71(12) . . ?
F5 C72 S2 111.71(10) . . ?
F6 C72 S2 111.43(10) . . ?
F4 C72 S2 111.88(11) . . ?
C4 Si1 C1 95.78(4) . . ?
C4 Si1 C23 112.27(5) . . ?
C1 Si1 C23 118.11(5) . . ?
C4 Si1 C29 109.82(5) . . ?
C1 Si1 C29 110.61(5) . . ?
C23 Si1 C29 109.48(5) . . ?
C19 Si2 C17 107.33(7) . . ?
C19 Si2 C18 110.50(8) . . ?
C17 Si2 C18 109.85(8) . . ?
C19 Si2 C1 113.64(6) . . ?
C17 Si2 C1 106.51(6) . . ?
C18 Si2 C1 108.89(6) . . ?
C22 Si3 C21 107.91(6) . . ?
C22 Si3 C4 112.18(5) . . ?
C21 Si3 C4 113.26(6) . . ?
C22 Si3 C20 107.58(6) . . ?
C21 Si3 C20 109.56(6) . . ?
C4 Si3 C20 106.20(5) . . ?
C29 N1 C30 111.11(9) . . ?
C29 N1 C32 125.61(10) . . ?
C30 N1 C32 123.27(10) . . ?
C29 N2 C31 110.48(9) . . ?
C29 N2 C35 127.15(10) . . ?
C31 N2 C35 122.30(9) . . ?
C2 C1 Si1 104.68(7) . . ?
C2 C1 Si2 128.13(8) . . ?
Si1 C1 Si2 127.15(5) . . ?
C1 C2 C5 123.25(9) . . ?
C1 C2 C3 117.24(9) . . ?
C5 C2 C3 119.35(8) . . ?
C4 C3 C11 121.68(9) . . ?
C4 C3 C2 117.26(8) . . ?
C11 C3 C2 120.91(8) . . ?
C3 C4 Si1 104.44(7) . . ?
C3 C4 Si3 125.84(7) . . ?
Si1 C4 Si3 129.60(5) . . ?
C6 C5 C10 118.65(10) . . ?
C6 C5 C2 122.28(10) . . ?
C10 C5 C2 118.96(9) . . ?
C5 C6 C7 120.27(12) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 120.78(13) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 119.29(12) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C8 C9 C10 120.28(12) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C5 120.74(11) . . ?
C9 C10 H10 119.6 . . ?
C5 C10 H10 119.6 . . ?
C12 C11 C16 118.76(10) . . ?
C12 C11 C3 117.73(9) . . ?
C16 C11 C3 123.36(10) . . ?
C13 C12 C11 121.06(11) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C12 119.59(13) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C13 119.64(11) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 121.08(12) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C11 119.86(12) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C22 H22A 109.5 . . ?
Si3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 117.38(10) . . ?
C28 C23 Si1 122.91(9) . . ?
C24 C23 Si1 119.69(8) . . ?
C25 C24 C23 121.76(11) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C26 C25 C24 119.66(12) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C27 C26 C25 119.59(11) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 120.64(12) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C23 120.91(12) . . ?
C27 C28 H28 119.5 . . ?
C23 C28 H28 119.5 . . ?
N1 C29 N2 105.23(9) . . ?
N1 C29 Si1 122.87(7) . . ?
N2 C29 Si1 131.44(8) . . ?
C31 C30 N1 106.57(10) . . ?
C31 C30 C33 130.67(11) . . ?
N1 C30 C33 122.74(10) . . ?
C30 C31 N2 106.60(9) . . ?
C30 C31 C34 129.69(11) . . ?
N2 C31 C34 123.69(10) . . ?
N1 C32 H32A 109.5 . . ?
N1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N2 C35 H35A 109.5 . . ?
N2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 Si4 C39 95.73(4) . . ?
C36 Si4 C58 118.16(5) . . ?
C39 Si4 C58 110.86(4) . . ?
C36 Si4 C64 111.22(4) . . ?
C39 Si4 C64 111.09(4) . . ?
C58 Si4 C64 109.15(4) . . ?
C53 Si5 C52 109.96(7) . . ?
C53 Si5 C54 111.00(8) . . ?
C52 Si5 C54 105.62(7) . . ?
C53 Si5 C36 107.69(5) . . ?
C52 Si5 C36 108.10(5) . . ?
C54 Si5 C36 114.39(6) . . ?
C57 Si6 C56 109.92(6) . . ?
C57 Si6 C39 111.38(5) . . ?
C56 Si6 C39 112.59(5) . . ?
C57 Si6 C55 106.29(5) . . ?
C56 Si6 C55 108.75(5) . . ?
C39 Si6 C55 107.65(5) . . ?
C64 N3 C65 110.94(9) . . ?
C64 N3 C67 125.83(9) . . ?
C65 N3 C67 123.21(9) . . ?
C64 N4 C66 110.18(9) . . ?
C64 N4 C70 127.49(9) . . ?
C66 N4 C70 121.93(9) . . ?
C37 C36 Si4 104.70(7) . . ?
C37 C36 Si5 127.41(8) . . ?
Si4 C36 Si5 127.79(5) . . ?
C36 C37 C40 123.37(9) . . ?
C36 C37 C38 117.18(8) . . ?
C40 C37 C38 119.34(8) . . ?
C39 C38 C46 121.86(9) . . ?
C39 C38 C37 116.99(8) . . ?
C46 C38 C37 121.14(8) . . ?
C38 C39 Si4 104.50(7) . . ?
C38 C39 Si6 126.31(7) . . ?
Si4 C39 Si6 129.10(5) . . ?
C41 C40 C45 118.40(11) . . ?
C41 C40 C37 122.69(10) . . ?
C45 C40 C37 118.91(10) . . ?
C40 C41 C42 120.36(13) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C43 C42 C41 120.72(15) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C44 C43 C42 119.13(12) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C43 C44 C45 120.21(14) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C40 121.09(14) . . ?
C44 C45 H45 119.5 . . ?
C40 C45 H45 119.5 . . ?
C51 C46 C47 118.65(9) . . ?
C51 C46 C38 122.70(9) . . ?
C47 C46 C38 118.43(9) . . ?
C48 C47 C46 120.89(10) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C49 C48 C47 119.99(11) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C50 C49 C48 119.29(10) . . ?
C50 C49 H49 120.4 . . ?
C48 C49 H49 120.4 . . ?
C49 C50 C51 121.02(11) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
C50 C51 C46 120.08(11) . . ?
C50 C51 H51 120.0 . . ?
C46 C51 H51 120.0 . . ?
Si5 C52 H52A 109.5 . . ?
Si5 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si5 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si5 C53 H53A 109.5 . . ?
Si5 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si5 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si5 C54 H54A 109.5 . . ?
Si5 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si5 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si6 C55 H55A 109.5 . . ?
Si6 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si6 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si6 C56 H56A 109.5 . . ?
Si6 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si6 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si6 C57 H57A 109.5 . . ?
Si6 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si6 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C63 C58 C59 117.58(9) . . ?
C63 C58 Si4 122.96(8) . . ?
C59 C58 Si4 119.45(8) . . ?
C60 C59 C58 121.35(11) . . ?
C60 C59 H59 119.3 . . ?
C58 C59 H59 119.3 . . ?
C61 C60 C59 119.97(11) . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C62 C61 C60 119.71(11) . . ?
C62 C61 H61 120.1 . . ?
C60 C61 H61 120.1 . . ?
C61 C62 C63 120.34(11) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
C62 C63 C58 120.98(11) . . ?
C62 C63 H63 119.5 . . ?
C58 C63 H63 119.5 . . ?
N3 C64 N4 105.40(9) . . ?
N3 C64 Si4 122.88(7) . . ?
N4 C64 Si4 131.13(8) . . ?
C66 C65 N3 106.48(9) . . ?
C66 C65 C68 130.97(10) . . ?
N3 C65 C68 122.54(10) . . ?
C65 C66 N4 106.99(9) . . ?
C65 C66 C69 130.53(11) . . ?
N4 C66 C69 122.42(10) . . ?
N3 C67 H67A 109.5 . . ?
N3 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N3 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N4 C70 H70A 109.5 . . ?
N4 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
N4 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 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
O3 S1 C71 F3 -177.62(11) . . . . ?
O1 S1 C71 F3 -57.39(12) . . . . ?
O2 S1 C71 F3 62.11(12) . . . . ?
O3 S1 C71 F2 -57.29(12) . . . . ?
O1 S1 C71 F2 62.93(12) . . . . ?
O2 S1 C71 F2 -177.57(11) . . . . ?
O3 S1 C71 F1 62.62(11) . . . . ?
O1 S1 C71 F1 -177.16(10) . . . . ?
O2 S1 C71 F1 -57.66(11) . . . . ?
O6 S2 C72 F5 -178.54(11) . . . . ?
O4 S2 C72 F5 61.86(12) . . . . ?
O5 S2 C72 F5 -56.98(12) . . . . ?
O6 S2 C72 F6 60.94(13) . . . . ?
O4 S2 C72 F6 -58.66(12) . . . . ?
O5 S2 C72 F6 -177.49(11) . . . . ?
O6 S2 C72 F4 -58.44(11) . . . . ?
O4 S2 C72 F4 -178.04(10) . . . . ?
O5 S2 C72 F4 63.13(11) . . . . ?
C4 Si1 C1 C2 0.42(8) . . . . ?
C23 Si1 C1 C2 -118.66(7) . . . . ?
C29 Si1 C1 C2 114.13(7) . . . . ?
C4 Si1 C1 Si2 -177.39(7) . . . . ?
C23 Si1 C1 Si2 63.54(8) . . . . ?
C29 Si1 C1 Si2 -63.68(8) . . . . ?
C19 Si2 C1 C2 -41.55(12) . . . . ?
C17 Si2 C1 C2 -159.51(10) . . . . ?
C18 Si2 C1 C2 82.08(11) . . . . ?
C19 Si2 C1 Si1 135.75(8) . . . . ?
C17 Si2 C1 Si1 17.79(9) . . . . ?
C18 Si2 C1 Si1 -100.62(9) . . . . ?
Si1 C1 C2 C5 -171.39(8) . . . . ?
Si2 C1 C2 C5 6.39(15) . . . . ?
Si1 C1 C2 C3 3.99(11) . . . . ?
Si2 C1 C2 C3 -178.24(7) . . . . ?
C1 C2 C3 C4 -8.73(14) . . . . ?
C5 C2 C3 C4 166.83(9) . . . . ?
C1 C2 C3 C11 166.93(9) . . . . ?
C5 C2 C3 C11 -17.50(14) . . . . ?
C11 C3 C4 Si1 -167.71(8) . . . . ?
C2 C3 C4 Si1 7.92(10) . . . . ?
C11 C3 C4 Si3 15.93(14) . . . . ?
C2 C3 C4 Si3 -168.44(7) . . . . ?
C1 Si1 C4 C3 -4.79(8) . . . . ?
C23 Si1 C4 C3 118.79(7) . . . . ?
C29 Si1 C4 C3 -119.16(7) . . . . ?
C1 Si1 C4 Si3 171.38(7) . . . . ?
C23 Si1 C4 Si3 -65.04(8) . . . . ?
C29 Si1 C4 Si3 57.01(8) . . . . ?
C22 Si3 C4 C3 29.03(11) . . . . ?
C21 Si3 C4 C3 -93.43(10) . . . . ?
C20 Si3 C4 C3 146.29(9) . . . . ?
C22 Si3 C4 Si1 -146.39(7) . . . . ?
C21 Si3 C4 Si1 91.15(8) . . . . ?
C20 Si3 C4 Si1 -29.13(8) . . . . ?
C1 C2 C5 C6 -78.46(15) . . . . ?
C3 C2 C5 C6 106.26(13) . . . . ?
C1 C2 C5 C10 97.76(13) . . . . ?
C3 C2 C5 C10 -77.52(13) . . . . ?
C10 C5 C6 C7 -0.8(2) . . . . ?
C2 C5 C6 C7 175.46(13) . . . . ?
C5 C6 C7 C8 0.2(3) . . . . ?
C6 C7 C8 C9 0.4(3) . . . . ?
C7 C8 C9 C10 -0.3(2) . . . . ?
C8 C9 C10 C5 -0.3(2) . . . . ?
C6 C5 C10 C9 0.80(18) . . . . ?
C2 C5 C10 C9 -175.56(11) . . . . ?
C4 C3 C11 C12 63.32(14) . . . . ?
C2 C3 C11 C12 -112.16(11) . . . . ?
C4 C3 C11 C16 -112.25(13) . . . . ?
C2 C3 C11 C16 72.28(14) . . . . ?
C16 C11 C12 C13 0.51(18) . . . . ?
C3 C11 C12 C13 -175.26(11) . . . . ?
C11 C12 C13 C14 -0.2(2) . . . . ?
C12 C13 C14 C15 0.3(2) . . . . ?
C13 C14 C15 C16 -0.6(2) . . . . ?
C14 C15 C16 C11 0.9(2) . . . . ?
C12 C11 C16 C15 -0.87(18) . . . . ?
C3 C11 C16 C15 174.65(12) . . . . ?
C4 Si1 C23 C28 -138.98(10) . . . . ?
C1 Si1 C23 C28 -28.97(12) . . . . ?
C29 Si1 C23 C28 98.78(11) . . . . ?
C4 Si1 C23 C24 42.63(11) . . . . ?
C1 Si1 C23 C24 152.63(9) . . . . ?
C29 Si1 C23 C24 -79.61(11) . . . . ?
C28 C23 C24 C25 -1.16(19) . . . . ?
Si1 C23 C24 C25 177.32(11) . . . . ?
C23 C24 C25 C26 -0.9(2) . . . . ?
C24 C25 C26 C27 2.2(2) . . . . ?
C25 C26 C27 C28 -1.5(2) . . . . ?
C26 C27 C28 C23 -0.6(2) . . . . ?
C24 C23 C28 C27 1.89(19) . . . . ?
Si1 C23 C28 C27 -176.54(11) . . . . ?
C30 N1 C29 N2 0.96(13) . . . . ?
C32 N1 C29 N2 -177.54(13) . . . . ?
C30 N1 C29 Si1 -172.13(8) . . . . ?
C32 N1 C29 Si1 9.37(18) . . . . ?
C31 N2 C29 N1 -0.93(12) . . . . ?
C35 N2 C29 N1 175.92(13) . . . . ?
C31 N2 C29 Si1 171.32(8) . . . . ?
C35 N2 C29 Si1 -11.83(19) . . . . ?
C29 N1 C30 C31 -0.63(13) . . . . ?
C32 N1 C30 C31 177.91(13) . . . . ?
C29 N1 C30 C33 -179.28(12) . . . . ?
C32 N1 C30 C33 -0.7(2) . . . . ?
N1 C30 C31 N2 0.03(13) . . . . ?
C33 C30 C31 N2 178.54(14) . . . . ?
N1 C30 C31 C34 -178.36(11) . . . . ?
C33 C30 C31 C34 0.1(2) . . . . ?
C29 N2 C31 C30 0.57(13) . . . . ?
C35 N2 C31 C30 -176.47(12) . . . . ?
C29 N2 C31 C34 179.08(10) . . . . ?
C35 N2 C31 C34 2.05(18) . . . . ?
C39 Si4 C36 C37 3.32(7) . . . . ?
C58 Si4 C36 C37 -114.04(7) . . . . ?
C64 Si4 C36 C37 118.59(7) . . . . ?
C39 Si4 C36 Si5 179.75(7) . . . . ?
C58 Si4 C36 Si5 62.39(8) . . . . ?
C64 Si4 C36 Si5 -64.98(8) . . . . ?
C53 Si5 C36 C37 60.06(11) . . . . ?
C52 Si5 C36 C37 178.83(9) . . . . ?
C54 Si5 C36 C37 -63.83(11) . . . . ?
C53 Si5 C36 Si4 -115.59(8) . . . . ?
C52 Si5 C36 Si4 3.18(9) . . . . ?
C54 Si5 C36 Si4 120.52(8) . . . . ?
Si4 C36 C37 C40 -174.19(8) . . . . ?
Si5 C36 C37 C40 9.36(15) . . . . ?
Si4 C36 C37 C38 1.80(10) . . . . ?
Si5 C36 C37 C38 -174.65(7) . . . . ?
C36 C37 C38 C39 -8.71(13) . . . . ?
C40 C37 C38 C39 167.44(9) . . . . ?
C36 C37 C38 C46 170.26(9) . . . . ?
C40 C37 C38 C46 -13.59(13) . . . . ?
C46 C38 C39 Si4 -168.86(7) . . . . ?
C37 C38 C39 Si4 10.10(10) . . . . ?
C46 C38 C39 Si6 14.32(14) . . . . ?
C37 C38 C39 Si6 -166.72(7) . . . . ?
C36 Si4 C39 C38 -7.71(7) . . . . ?
C58 Si4 C39 C38 115.37(7) . . . . ?
C64 Si4 C39 C38 -123.09(7) . . . . ?
C36 Si4 C39 Si6 169.00(7) . . . . ?
C58 Si4 C39 Si6 -67.92(8) . . . . ?
C64 Si4 C39 Si6 53.62(8) . . . . ?
C57 Si6 C39 C38 30.11(10) . . . . ?
C56 Si6 C39 C38 -93.90(10) . . . . ?
C55 Si6 C39 C38 146.26(9) . . . . ?
C57 Si6 C39 Si4 -145.93(7) . . . . ?
C56 Si6 C39 Si4 90.07(8) . . . . ?
C55 Si6 C39 Si4 -29.78(8) . . . . ?
C36 C37 C40 C41 -108.41(14) . . . . ?
C38 C37 C40 C41 75.69(14) . . . . ?
C36 C37 C40 C45 72.55(14) . . . . ?
C38 C37 C40 C45 -103.35(12) . . . . ?
C45 C40 C41 C42 -3.0(2) . . . . ?
C37 C40 C41 C42 177.92(14) . . . . ?
C40 C41 C42 C43 0.7(3) . . . . ?
C41 C42 C43 C44 2.2(3) . . . . ?
C42 C43 C44 C45 -2.8(3) . . . . ?
C43 C44 C45 C40 0.5(3) . . . . ?
C41 C40 C45 C44 2.4(2) . . . . ?
C37 C40 C45 C44 -178.47(13) . . . . ?
C39 C38 C46 C51 -116.14(11) . . . . ?
C37 C38 C46 C51 64.94(13) . . . . ?
C39 C38 C46 C47 58.49(13) . . . . ?
C37 C38 C46 C47 -120.43(10) . . . . ?
C51 C46 C47 C48 1.89(16) . . . . ?
C38 C46 C47 C48 -172.97(10) . . . . ?
C46 C47 C48 C49 0.44(18) . . . . ?
C47 C48 C49 C50 -1.85(19) . . . . ?
C48 C49 C50 C51 0.92(19) . . . . ?
C49 C50 C51 C46 1.44(19) . . . . ?
C47 C46 C51 C50 -2.81(16) . . . . ?
C38 C46 C51 C50 171.81(10) . . . . ?
C36 Si4 C58 C63 -15.64(11) . . . . ?
C39 Si4 C58 C63 -124.61(9) . . . . ?
C64 Si4 C58 C63 112.71(9) . . . . ?
C36 Si4 C58 C59 165.81(9) . . . . ?
C39 Si4 C58 C59 56.84(10) . . . . ?
C64 Si4 C58 C59 -65.84(10) . . . . ?
C63 C58 C59 C60 -1.76(18) . . . . ?
Si4 C58 C59 C60 176.87(10) . . . . ?
C58 C59 C60 C61 -0.7(2) . . . . ?
C59 C60 C61 C62 2.1(2) . . . . ?
C60 C61 C62 C63 -1.0(2) . . . . ?
C61 C62 C63 C58 -1.55(18) . . . . ?
C59 C58 C63 C62 2.86(16) . . . . ?
Si4 C58 C63 C62 -175.72(9) . . . . ?
C65 N3 C64 N4 0.89(12) . . . . ?
C67 N3 C64 N4 -177.35(10) . . . . ?
C65 N3 C64 Si4 -171.18(7) . . . . ?
C67 N3 C64 Si4 10.58(15) . . . . ?
C66 N4 C64 N3 -0.82(11) . . . . ?
C70 N4 C64 N3 171.88(10) . . . . ?
C66 N4 C64 Si4 170.34(8) . . . . ?
C70 N4 C64 Si4 -16.96(17) . . . . ?
C64 N3 C65 C66 -0.63(12) . . . . ?
C67 N3 C65 C66 177.67(10) . . . . ?
C64 N3 C65 C68 -179.50(11) . . . . ?
C67 N3 C65 C68 -1.21(17) . . . . ?
N3 C65 C66 N4 0.10(12) . . . . ?
C68 C65 C66 N4 178.85(12) . . . . ?
N3 C65 C66 C69 -177.20(12) . . . . ?
C68 C65 C66 C69 1.5(2) . . . . ?
C64 N4 C66 C65 0.45(12) . . . . ?
C70 N4 C66 C65 -172.72(10) . . . . ?
C64 N4 C66 C69 178.03(11) . . . . ?
C70 N4 C66 C69 4.85(17) . . . . ?

_refine_diff_density_max         0.665
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.064

