#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:00:51 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281383 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/83/1568311.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1568311
loop_
_publ_author_name
'Ackermann, Matthias T.'
'Seidl, Michael'
'Grande, Riccardo'
'Zhou, Yuqiao'
'Ferguson, Michael J.'
'Timoshkin, Alexey Y.'
'Rivard, Eric'
'Scheer, Manfred'
_publ_section_title
;
 A convenient route to mixed cationic group 13/14/15 compounds
;
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              2313
_journal_page_last               2317
_journal_paper_doi               10.1039/D2SC06594K
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C42 H61 B2 Ge N3 P, C F3 O3 S'
_chemical_formula_sum            'C43 H61 B2 F3 Ge N3 O3 P S'
_chemical_formula_weight         882.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-11-15 deposited with the CCDC.	2023-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.941(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9956(10)
_cell_length_b                   14.6178(15)
_cell_length_c                   32.816(3)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      21.84
_cell_measurement_theta_min      2.27
_cell_volume                     4759.7(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT (version 2014/5)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            128412
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.171
_diffrn_reflns_theta_min         1.527
_exptl_absorpt_coefficient_mu    0.771
_exptl_absorpt_correction_T_max  0.9265
_exptl_absorpt_correction_T_min  0.6225
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (version 2016/2)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_description       rod
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.751
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         10494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0567P)²+2.5673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1216
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7761
_reflns_number_total             10494
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc06594k2.cif
_cod_data_source_block           riv1959
_cod_depositor_comments
'Adding full bibliography for 1568311--1568314.cif.'
_cod_original_cell_volume        4759.8(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1568311
_shelx_shelxl_version_number     2017/1
_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. 
;
_shelx_estimated_absorpt_t_max   0.893
_shelx_estimated_absorpt_t_min   0.595
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'
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 0.70920(3) 0.32136(2) 0.39564(2) 0.03455(9) Uani 1 1 d . . . . .
H1GE H 0.776(2) 0.3083(16) 0.4356(7) 0.032(6) Uiso 1 1 d . . . . .
H2GE H 0.804(3) 0.2975(18) 0.3660(8) 0.048(7) Uiso 1 1 d . . . . .
P1 P 0.70942(6) 0.54768(4) 0.39166(2) 0.03146(14) Uani 1 1 d . . . . .
N3 N 0.8232(2) 0.54523(14) 0.30956(6) 0.0374(5) Uani 1 1 d . . . . .
N1 N 0.58607(19) 0.14072(13) 0.41650(5) 0.0305(4) Uani 1 1 d . . . . .
N2 N 0.50783(18) 0.18376(12) 0.35561(5) 0.0296(4) Uani 1 1 d . . . . .
C1 C 0.7894(4) 0.4487(2) 0.29845(9) 0.0602(9) Uani 1 1 d . . . . .
H1A H 0.863052 0.408690 0.310055 0.090 Uiso 1 1 calc R U . . .
H1B H 0.776809 0.442366 0.268498 0.090 Uiso 1 1 calc R U . . .
H1C H 0.706179 0.431307 0.309462 0.090 Uiso 1 1 calc R U . . .
C2 C 0.7118(3) 0.6052(2) 0.29150(9) 0.0607(8) Uani 1 1 d . . . . .
H2A H 0.733159 0.668960 0.298839 0.091 Uiso 1 1 calc R U . . .
H2B H 0.628116 0.587466 0.302158 0.091 Uiso 1 1 calc R U . . .
H2C H 0.700606 0.598719 0.261553 0.091 Uiso 1 1 calc R U . . .
C3 C 0.9451(3) 0.5704(2) 0.28972(9) 0.0558(7) Uani 1 1 d . . . . .
H3A H 1.020944 0.531443 0.300600 0.084 Uiso 1 1 calc R U . . .
H3B H 0.968022 0.634631 0.295582 0.084 Uiso 1 1 calc R U . . .
H3C H 0.926355 0.561599 0.259973 0.084 Uiso 1 1 calc R U . . .
C4 C 0.5929(2) 0.20896(15) 0.38884(6) 0.0275(5) Uani 1 1 d . . . . .
C5 C 0.4974(2) 0.07387(16) 0.40044(8) 0.0372(5) Uani 1 1 d . . . . .
H5 H 0.475453 0.019221 0.413820 0.045 Uiso 1 1 calc R U . . .
C6 C 0.4478(2) 0.10049(17) 0.36225(8) 0.0371(5) Uani 1 1 d . . . . .
H6 H 0.384345 0.068494 0.343597 0.045 Uiso 1 1 calc R U . . .
C11 C 0.5991(3) 0.64777(17) 0.38247(7) 0.0363(5) Uani 1 1 d . . . . .
C12 C 0.4602(3) 0.6382(2) 0.37963(9) 0.0492(7) Uani 1 1 d . . . . .
H12 H 0.421811 0.579857 0.383570 0.059 Uiso 1 1 calc R U . . .
C13 C 0.3768(3) 0.7137(2) 0.37102(10) 0.0611(8) Uani 1 1 d . . . . .
H13 H 0.281780 0.706661 0.369050 0.073 Uiso 1 1 calc R U . . .
C14 C 0.4309(4) 0.7983(2) 0.36536(9) 0.0578(8) Uani 1 1 d . . . . .
H14 H 0.373455 0.849485 0.359165 0.069 Uiso 1 1 calc R U . . .
C15 C 0.5684(3) 0.80899(19) 0.36866(9) 0.0536(8) Uani 1 1 d . . . . .
H15 H 0.605923 0.867728 0.365092 0.064 Uiso 1 1 calc R U . . .
C16 C 0.6524(3) 0.73410(18) 0.37718(8) 0.0445(6) Uani 1 1 d . . . . .
H16 H 0.747336 0.741962 0.379427 0.053 Uiso 1 1 calc R U . . .
C21 C 0.7895(3) 0.56333(17) 0.44442(7) 0.0397(6) Uani 1 1 d . . . . .
C22 C 0.8901(3) 0.6285(2) 0.45394(9) 0.0502(7) Uani 1 1 d . . . . .
H22 H 0.919867 0.664600 0.432696 0.060 Uiso 1 1 calc R U . . .
C23 C 0.9473(3) 0.6411(3) 0.49432(10) 0.0638(9) Uani 1 1 d . . . . .
H23 H 1.015276 0.686137 0.500623 0.077 Uiso 1 1 calc R U . . .
C24 C 0.9056(4) 0.5886(3) 0.52507(10) 0.0665(10) Uani 1 1 d . . . . .
H24 H 0.945456 0.596993 0.552591 0.080 Uiso 1 1 calc R U . . .
C25 C 0.8077(4) 0.5245(2) 0.51641(9) 0.0640(9) Uani 1 1 d . . . . .
H25 H 0.779622 0.488367 0.537909 0.077 Uiso 1 1 calc R U . . .
C26 C 0.7478(3) 0.51136(19) 0.47590(8) 0.0505(7) Uani 1 1 d . . . . .
H26 H 0.678726 0.466955 0.470053 0.061 Uiso 1 1 calc R U . . .
C31 C 0.6612(3) 0.13605(15) 0.45708(7) 0.0332(5) Uani 1 1 d . . . . .
C32 C 0.5926(3) 0.15644(18) 0.49049(8) 0.0410(6) Uani 1 1 d . . . . .
C33 C 0.6661(3) 0.1490(2) 0.52938(8) 0.0529(8) Uani 1 1 d . . . . .
H33 H 0.622913 0.161159 0.553063 0.064 Uiso 1 1 calc R U . . .
C34 C 0.8001(3) 0.1243(2) 0.53391(8) 0.0561(8) Uani 1 1 d . . . . .
H34 H 0.848543 0.120179 0.560593 0.067 Uiso 1 1 calc R U . . .
C35 C 0.8644(3) 0.1056(2) 0.49993(8) 0.0491(7) Uani 1 1 d . . . . .
H35 H 0.956859 0.088724 0.503590 0.059 Uiso 1 1 calc R U . . .
C36 C 0.7965(3) 0.11103(16) 0.46047(7) 0.0366(5) Uani 1 1 d . . . . .
C37 C 0.4472(3) 0.1891(2) 0.48598(8) 0.0493(7) Uani 1 1 d . . . . .
H37 H 0.409807 0.184038 0.456403 0.059 Uiso 1 1 calc R U . . .
C38 C 0.4439(4) 0.2904(2) 0.49850(15) 0.0895(13) Uani 1 1 d . . . . .
H38A H 0.350358 0.312002 0.495413 0.134 Uiso 1 1 calc R U . . .
H38B H 0.495978 0.326734 0.480861 0.134 Uiso 1 1 calc R U . . .
H38C H 0.483142 0.297143 0.527179 0.134 Uiso 1 1 calc R U . . .
C39 C 0.3596(4) 0.1324(3) 0.51099(11) 0.0713(10) Uani 1 1 d . . . . .
H39A H 0.266449 0.154544 0.506223 0.107 Uiso 1 1 calc R U . . .
H39B H 0.392971 0.138054 0.540218 0.107 Uiso 1 1 calc R U . . .
H39C H 0.362726 0.068153 0.502704 0.107 Uiso 1 1 calc R U . . .
C40 C 0.8671(3) 0.08653(18) 0.42338(7) 0.0397(6) Uani 1 1 d . . . . .
H40 H 0.821779 0.121412 0.399359 0.048 Uiso 1 1 calc R U . . .
C41 C 0.8488(3) -0.0151(2) 0.41372(9) 0.0514(7) Uani 1 1 d . . . . .
H41A H 0.890853 -0.029883 0.389056 0.077 Uiso 1 1 calc R U . . .
H41B H 0.752422 -0.029577 0.408985 0.077 Uiso 1 1 calc R U . . .
H41C H 0.891367 -0.051243 0.436904 0.077 Uiso 1 1 calc R U . . .
C42 C 1.0161(3) 0.1121(2) 0.42828(9) 0.0509(7) Uani 1 1 d . . . . .
H42A H 1.052656 0.102067 0.402249 0.076 Uiso 1 1 calc R U . . .
H42B H 1.065110 0.074038 0.449698 0.076 Uiso 1 1 calc R U . . .
H42C H 1.026332 0.176706 0.436057 0.076 Uiso 1 1 calc R U . . .
C51 C 0.4830(2) 0.23470(15) 0.31731(6) 0.0299(5) Uani 1 1 d . . . . .
C52 C 0.3708(2) 0.29219(16) 0.31192(7) 0.0360(5) Uani 1 1 d . . . . .
C53 C 0.3479(3) 0.33751(17) 0.27444(8) 0.0437(6) Uani 1 1 d . . . . .
H53 H 0.272304 0.377001 0.269291 0.052 Uiso 1 1 calc R U . . .
C54 C 0.4322(3) 0.32643(18) 0.24474(8) 0.0457(6) Uani 1 1 d . . . . .
H54 H 0.414655 0.358731 0.219543 0.055 Uiso 1 1 calc R U . . .
C55 C 0.5429(3) 0.26858(17) 0.25111(7) 0.0415(6) Uani 1 1 d . . . . .
H55 H 0.600035 0.261625 0.230201 0.050 Uiso 1 1 calc R U . . .
C56 C 0.5710(2) 0.22054(16) 0.28786(7) 0.0326(5) Uani 1 1 d . . . . .
C57 C 0.2744(3) 0.3029(2) 0.34380(9) 0.0514(7) Uani 1 1 d . . . . .
H57 H 0.320648 0.281913 0.370903 0.062 Uiso 1 1 calc R U . . .
C58 C 0.2284(3) 0.4014(3) 0.34825(13) 0.0764(11) Uani 1 1 d . . . . .
H58A H 0.173159 0.405363 0.370912 0.115 Uiso 1 1 calc R U . . .
H58B H 0.175001 0.420924 0.322712 0.115 Uiso 1 1 calc R U . . .
H58C H 0.307329 0.441123 0.353972 0.115 Uiso 1 1 calc R U . . .
C59 C 0.1508(4) 0.2433(3) 0.33238(14) 0.0855(12) Uani 1 1 d . . . . .
H59A H 0.089029 0.249835 0.353224 0.128 Uiso 1 1 calc R U . . .
H59B H 0.178605 0.179200 0.330936 0.128 Uiso 1 1 calc R U . . .
H59C H 0.105183 0.262416 0.305622 0.128 Uiso 1 1 calc R U . . .
C60 C 0.6884(2) 0.15422(16) 0.29423(8) 0.0365(5) Uani 1 1 d . . . . .
H60 H 0.715929 0.148862 0.324466 0.044 Uiso 1 1 calc R U . . .
C61 C 0.6465(4) 0.0599(2) 0.27831(13) 0.0718(10) Uani 1 1 d . . . . .
H61A H 0.721756 0.017220 0.284589 0.108 Uiso 1 1 calc R U . . .
H61B H 0.621371 0.062657 0.248533 0.108 Uiso 1 1 calc R U . . .
H61C H 0.569195 0.038854 0.291522 0.108 Uiso 1 1 calc R U . . .
C62 C 0.8103(3) 0.1864(2) 0.27487(11) 0.0621(9) Uani 1 1 d . . . . .
H62A H 0.888219 0.148272 0.284687 0.093 Uiso 1 1 calc R U . . .
H62B H 0.829648 0.250277 0.282466 0.093 Uiso 1 1 calc R U . . .
H62C H 0.791760 0.181387 0.244943 0.093 Uiso 1 1 calc R U . . .
B1 B 0.8597(3) 0.5585(2) 0.35831(9) 0.0371(6) Uani 1 1 d . . . . .
H1BA H 0.545(3) 0.4378(18) 0.3554(8) 0.045(7) Uiso 1 1 d . . . . .
H2BA H 0.526(3) 0.4398(18) 0.4091(9) 0.052(8) Uiso 1 1 d . . . . .
B2 B 0.5977(3) 0.43901(19) 0.38659(9) 0.0363(6) Uani 1 1 d . . . . .
H1BB H 0.935(3) 0.5051(18) 0.3698(8) 0.043(7) Uiso 1 1 d . . . . .
H2BB H 0.904(3) 0.629(2) 0.3627(8) 0.052(8) Uiso 1 1 d . . . . .
S1S S 0.88542(7) 0.03855(5) 0.67182(2) 0.04208(16) Uani 1 1 d . . . . .
F1S F 0.8893(2) 0.21313(14) 0.68892(7) 0.0939(7) Uani 1 1 d . . . . .
F2S F 1.0781(2) 0.15997(16) 0.67486(8) 0.0978(8) Uani 1 1 d . . . . .
F3S F 1.0111(2) 0.13186(16) 0.73291(6) 0.0816(6) Uani 1 1 d . . . . .
O1S O 0.8410(2) 0.06187(15) 0.63032(5) 0.0599(6) Uani 1 1 d . . . . .
O2S O 0.7781(2) 0.02655(18) 0.69642(6) 0.0679(6) Uani 1 1 d . . . . .
O3S O 0.9911(2) -0.02753(15) 0.67764(8) 0.0723(7) Uani 1 1 d . . . . .
C1S C 0.9698(3) 0.1401(2) 0.69288(10) 0.0542(7) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Ge1 B2 111.86(10) . . ?
C11 P1 B1 109.16(12) . . ?
C11 P1 B2 108.12(12) . . ?
C21 P1 C11 103.95(11) . . ?
C21 P1 B1 103.85(12) . . ?
C21 P1 B2 111.42(13) . . ?
B2 P1 B1 119.27(13) . . ?
C1 N3 C3 107.4(2) . . ?
C1 N3 B1 112.1(2) . . ?
C2 N3 C1 109.0(2) . . ?
C2 N3 C3 107.0(2) . . ?
C2 N3 B1 113.3(2) . . ?
C3 N3 B1 107.7(2) . . ?
C4 N1 C5 110.31(19) . . ?
C4 N1 C31 126.0(2) . . ?
C5 N1 C31 123.71(19) . . ?
C4 N2 C6 110.78(18) . . ?
C4 N2 C51 125.63(18) . . ?
C6 N2 C51 123.58(19) . . ?
N1 C4 Ge1 127.03(16) . . ?
N2 C4 Ge1 127.75(15) . . ?
N2 C4 N1 105.20(19) . . ?
C6 C5 N1 107.3(2) . . ?
C5 C6 N2 106.4(2) . . ?
C12 C11 P1 120.5(2) . . ?
C12 C11 C16 118.6(2) . . ?
C16 C11 P1 120.9(2) . . ?
C11 C12 C13 120.2(3) . . ?
C14 C13 C12 120.5(3) . . ?
C13 C14 C15 119.9(3) . . ?
C14 C15 C16 120.1(3) . . ?
C15 C16 C11 120.7(3) . . ?
C22 C21 P1 121.2(2) . . ?
C26 C21 P1 119.9(2) . . ?
C26 C21 C22 118.8(2) . . ?
C23 C22 C21 120.5(3) . . ?
C24 C23 C22 120.0(3) . . ?
C25 C24 C23 120.5(3) . . ?
C24 C25 C26 120.4(3) . . ?
C21 C26 C25 119.9(3) . . ?
C32 C31 N1 117.6(2) . . ?
C36 C31 N1 118.4(2) . . ?
C36 C31 C32 124.0(2) . . ?
C31 C32 C33 116.6(2) . . ?
C31 C32 C37 123.1(2) . . ?
C33 C32 C37 120.2(2) . . ?
C34 C33 C32 121.0(2) . . ?
C33 C34 C35 120.4(2) . . ?
C34 C35 C36 121.3(3) . . ?
C31 C36 C40 122.5(2) . . ?
C35 C36 C31 116.7(2) . . ?
C35 C36 C40 120.7(2) . . ?
C32 C37 C38 109.1(3) . . ?
C39 C37 C32 112.6(2) . . ?
C39 C37 C38 110.4(3) . . ?
C36 C40 C41 109.9(2) . . ?
C36 C40 C42 113.5(2) . . ?
C42 C40 C41 110.6(2) . . ?
C52 C51 N2 117.9(2) . . ?
C52 C51 C56 124.4(2) . . ?
C56 C51 N2 117.68(19) . . ?
C51 C52 C57 122.9(2) . . ?
C53 C52 C51 116.3(2) . . ?
C53 C52 C57 120.7(2) . . ?
C54 C53 C52 121.5(2) . . ?
C53 C54 C55 120.7(2) . . ?
C54 C55 C56 120.7(2) . . ?
C51 C56 C60 122.7(2) . . ?
C55 C56 C51 116.4(2) . . ?
C55 C56 C60 120.9(2) . . ?
C52 C57 C58 112.9(3) . . ?
C52 C57 C59 109.6(3) . . ?
C59 C57 C58 108.6(3) . . ?
C61 C60 C56 110.9(2) . . ?
C62 C60 C56 113.1(2) . . ?
C62 C60 C61 109.9(2) . . ?
N3 B1 P1 116.50(18) . . ?
P1 B2 Ge1 112.17(14) . . ?
O1S S1S O2S 113.68(14) . . ?
O1S S1S O3S 115.53(14) . . ?
O1S S1S C1S 104.31(15) . . ?
O2S S1S C1S 103.45(14) . . ?
O3S S1S O2S 115.79(15) . . ?
O3S S1S C1S 101.65(15) . . ?
F1S C1S S1S 111.9(2) . . ?
F1S C1S F3S 106.3(3) . . ?
F2S C1S S1S 112.2(2) . . ?
F2S C1S F1S 107.2(3) . . ?
F2S C1S F3S 106.6(3) . . ?
F3S C1S S1S 112.2(2) . . ?
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 2.009(2) . ?
Ge1 B2 2.051(3) . ?
P1 C11 1.835(2) . ?
P1 C21 1.832(3) . ?
P1 B1 1.969(3) . ?
P1 B2 1.937(3) . ?
N3 C1 1.486(3) . ?
N3 C2 1.483(3) . ?
N3 C3 1.495(3) . ?
N3 B1 1.609(3) . ?
N1 C4 1.356(3) . ?
N1 C5 1.380(3) . ?
N1 C31 1.449(3) . ?
N2 C4 1.350(3) . ?
N2 C6 1.386(3) . ?
N2 C51 1.456(3) . ?
C5 C6 1.348(3) . ?
C11 C12 1.388(4) . ?
C11 C16 1.389(4) . ?
C12 C13 1.392(4) . ?
C13 C14 1.371(5) . ?
C14 C15 1.374(5) . ?
C15 C16 1.388(4) . ?
C21 C22 1.393(4) . ?
C21 C26 1.387(4) . ?
C22 C23 1.391(4) . ?
C23 C24 1.373(5) . ?
C24 C25 1.360(5) . ?
C25 C26 1.404(4) . ?
C31 C32 1.394(3) . ?
C31 C36 1.393(3) . ?
C32 C33 1.398(4) . ?
C32 C37 1.520(4) . ?
C33 C34 1.378(4) . ?
C34 C35 1.380(4) . ?
C35 C36 1.390(3) . ?
C36 C40 1.521(3) . ?
C37 C38 1.539(5) . ?
C37 C39 1.517(4) . ?
C40 C41 1.526(4) . ?
C40 C42 1.526(4) . ?
C51 C52 1.395(3) . ?
C51 C56 1.399(3) . ?
C52 C53 1.391(3) . ?
C52 C57 1.515(4) . ?
C53 C54 1.373(4) . ?
C54 C55 1.387(4) . ?
C55 C56 1.395(3) . ?
C56 C60 1.517(3) . ?
C57 C58 1.523(4) . ?
C57 C59 1.521(5) . ?
C60 C61 1.516(4) . ?
C60 C62 1.515(4) . ?
S1S O1S 1.4220(19) . ?
S1S O2S 1.429(2) . ?
S1S O3S 1.427(2) . ?
S1S C1S 1.803(3) . ?
F1S C1S 1.333(4) . ?
F2S C1S 1.328(4) . ?
F3S C1S 1.334(4) . ?
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
P1 C11 C12 C13 -177.4(2) . . . . ?
P1 C11 C16 C15 177.5(2) . . . . ?
P1 C21 C22 C23 178.3(2) . . . . ?
P1 C21 C26 C25 -178.9(2) . . . . ?
N1 C5 C6 N2 0.1(3) . . . . ?
N1 C31 C32 C33 178.3(2) . . . . ?
N1 C31 C32 C37 -4.2(4) . . . . ?
N1 C31 C36 C35 -178.8(2) . . . . ?
N1 C31 C36 C40 -1.4(4) . . . . ?
N2 C51 C52 C53 -178.0(2) . . . . ?
N2 C51 C52 C57 -0.6(3) . . . . ?
N2 C51 C56 C55 178.5(2) . . . . ?
N2 C51 C56 C60 0.7(3) . . . . ?
C1 N3 B1 P1 -70.7(3) . . . . ?
C2 N3 B1 P1 53.1(3) . . . . ?
C3 N3 B1 P1 171.30(19) . . . . ?
C4 N1 C5 C6 -0.1(3) . . . . ?
C4 N1 C31 C32 103.4(3) . . . . ?
C4 N1 C31 C36 -77.0(3) . . . . ?
C4 N2 C6 C5 -0.1(3) . . . . ?
C4 N2 C51 C52 -96.6(3) . . . . ?
C4 N2 C51 C56 85.2(3) . . . . ?
C5 N1 C4 Ge1 -178.39(16) . . . . ?
C5 N1 C4 N2 0.0(2) . . . . ?
C5 N1 C31 C32 -77.5(3) . . . . ?
C5 N1 C31 C36 102.1(3) . . . . ?
C6 N2 C4 Ge1 178.45(16) . . . . ?
C6 N2 C4 N1 0.1(2) . . . . ?
C6 N2 C51 C52 84.8(3) . . . . ?
C6 N2 C51 C56 -93.3(3) . . . . ?
C11 P1 C21 C22 -73.9(2) . . . . ?
C11 P1 C21 C26 104.5(2) . . . . ?
C11 C12 C13 C14 -0.2(4) . . . . ?
C12 C11 C16 C15 -0.9(4) . . . . ?
C12 C13 C14 C15 -0.8(5) . . . . ?
C13 C14 C15 C16 0.8(4) . . . . ?
C14 C15 C16 C11 0.0(4) . . . . ?
C16 C11 C12 C13 1.0(4) . . . . ?
C21 P1 C11 C12 -109.1(2) . . . . ?
C21 P1 C11 C16 72.6(2) . . . . ?
C21 C22 C23 C24 0.6(5) . . . . ?
C22 C21 C26 C25 -0.6(4) . . . . ?
C22 C23 C24 C25 -0.5(5) . . . . ?
C23 C24 C25 C26 -0.1(5) . . . . ?
C24 C25 C26 C21 0.7(4) . . . . ?
C26 C21 C22 C23 -0.1(4) . . . . ?
C31 N1 C4 Ge1 0.8(3) . . . . ?
C31 N1 C4 N2 179.17(19) . . . . ?
C31 N1 C5 C6 -179.3(2) . . . . ?
C31 C32 C33 C34 1.2(4) . . . . ?
C31 C32 C37 C38 -109.6(3) . . . . ?
C31 C32 C37 C39 127.4(3) . . . . ?
C31 C36 C40 C41 -87.5(3) . . . . ?
C31 C36 C40 C42 148.1(2) . . . . ?
C32 C31 C36 C35 0.7(4) . . . . ?
C32 C31 C36 C40 178.2(2) . . . . ?
C32 C33 C34 C35 -0.6(5) . . . . ?
C33 C32 C37 C38 67.8(4) . . . . ?
C33 C32 C37 C39 -55.1(4) . . . . ?
C33 C34 C35 C36 0.0(5) . . . . ?
C34 C35 C36 C31 -0.1(4) . . . . ?
C34 C35 C36 C40 -177.5(3) . . . . ?
C35 C36 C40 C41 89.8(3) . . . . ?
C35 C36 C40 C42 -34.6(3) . . . . ?
C36 C31 C32 C33 -1.3(4) . . . . ?
C36 C31 C32 C37 176.2(2) . . . . ?
C37 C32 C33 C34 -176.4(3) . . . . ?
C51 N2 C4 Ge1 -0.2(3) . . . . ?
C51 N2 C4 N1 -178.63(19) . . . . ?
C51 N2 C6 C5 178.6(2) . . . . ?
C51 C52 C53 C54 -0.5(4) . . . . ?
C51 C52 C57 C58 140.1(3) . . . . ?
C51 C52 C57 C59 -98.7(3) . . . . ?
C51 C56 C60 C61 90.7(3) . . . . ?
C51 C56 C60 C62 -145.4(3) . . . . ?
C52 C51 C56 C55 0.5(3) . . . . ?
C52 C51 C56 C60 -177.3(2) . . . . ?
C52 C53 C54 C55 0.6(4) . . . . ?
C53 C52 C57 C58 -42.6(4) . . . . ?
C53 C52 C57 C59 78.7(3) . . . . ?
C53 C54 C55 C56 -0.1(4) . . . . ?
C54 C55 C56 C51 -0.4(4) . . . . ?
C54 C55 C56 C60 177.4(2) . . . . ?
C55 C56 C60 C61 -87.0(3) . . . . ?
C55 C56 C60 C62 36.9(3) . . . . ?
C56 C51 C52 C53 -0.1(4) . . . . ?
C56 C51 C52 C57 177.4(2) . . . . ?
C57 C52 C53 C54 -178.1(3) . . . . ?
B1 P1 C11 C12 140.6(2) . . . . ?
B1 P1 C11 C16 -37.8(2) . . . . ?
B1 P1 C21 C22 40.3(2) . . . . ?
B1 P1 C21 C26 -141.4(2) . . . . ?
B2 P1 C11 C12 9.4(2) . . . . ?
B2 P1 C11 C16 -168.9(2) . . . . ?
B2 P1 C21 C22 169.9(2) . . . . ?
B2 P1 C21 C26 -11.8(2) . . . . ?
O1S S1S C1S F1S 56.8(3) . . . . ?
O1S S1S C1S F2S -63.9(3) . . . . ?
O1S S1S C1S F3S 176.1(2) . . . . ?
O2S S1S C1S F1S -62.4(3) . . . . ?
O2S S1S C1S F2S 177.0(2) . . . . ?
O2S S1S C1S F3S 57.0(3) . . . . ?
O3S S1S C1S F1S 177.2(2) . . . . ?
O3S S1S C1S F2S 56.6(3) . . . . ?
O3S S1S C1S F3S -63.4(2) . . . . ?
