#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:23:42 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288746 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/03/1570319.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_1570319
loop_
_publ_author_name
'Peddi, Balakrishna'
'Khan, Souvik'
'Gonnade, Rajesh G.'
'Yildiz, Cem B.'
'Majumdar, Moumita'
_publ_section_title
;
 Intramolecular donor-stabilized tetra-coordinated germanium(iv)
 di-cations and their Lewis acidic properties.
;
_journal_issue                   47
_journal_name_full               'Chemical science'
_journal_page_first              13755
_journal_page_last               13764
_journal_paper_doi               10.1039/d3sc03717g
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C48 H36 Ge P2, 2(C F3 O3 S), 2(C H2 Cl2)'
_chemical_formula_sum            'C52 H40 Cl4 F6 Ge O6 P2 S2'
_chemical_formula_weight         1215.29
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-04-14 deposited with the CCDC.	2023-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.823(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.183(6)
_cell_length_b                   14.414(4)
_cell_length_c                   16.645(4)
_cell_measurement_reflns_used    9507
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      2.40
_cell_volume                     5046(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_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  0.0661
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            110112
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.267
_diffrn_reflns_theta_min         1.936
_exptl_absorpt_coefficient_mu    1.039
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_description       block
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.116
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         10060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0472
_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)+(0.0654P)²+15.2785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1322
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8499
_reflns_number_total             10060
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03717g2.cif
_cod_data_source_block           3Ph_a
_cod_depositor_comments
'Adding full bibliography for 1570312--1570327.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1570319
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
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
S1 S 0.49580(5) 0.62073(7) 0.70525(6) 0.0254(2) Uani 1 1 d . . . . .
P1 P 0.20948(4) 0.48853(6) 0.64215(5) 0.01149(17) Uani 1 1 d . . . . .
Ge1 Ge 0.20965(2) 0.53260(2) 0.50662(2) 0.01103(10) Uani 1 1 d . . . . .
F1 F 0.40974(12) 0.6650(2) 0.58600(16) 0.0464(7) Uani 1 1 d . . . . .
O1 O 0.45357(15) 0.5454(2) 0.71681(18) 0.0385(7) Uani 1 1 d . . . . .
C1 C 0.12531(15) 0.4837(2) 0.47924(19) 0.0119(6) Uani 1 1 d . . . . .
P2 P 0.28847(4) 0.47114(5) 0.43497(5) 0.01163(17) Uani 1 1 d . . . . .
S2 S 0.12826(4) 0.17550(6) 0.45544(5) 0.02058(19) Uani 1 1 d . . . . .
F2 F 0.50043(13) 0.72916(17) 0.57926(15) 0.0418(6) Uani 1 1 d . . . . .
O2 O 0.48491(13) 0.70468(19) 0.74767(15) 0.0282(6) Uani 1 1 d . . . . .
C2 C 0.23739(15) 0.6570(2) 0.48916(19) 0.0131(6) Uani 1 1 d . . . . .
F3 F 0.48662(12) 0.58425(17) 0.54951(13) 0.0343(5) Uani 1 1 d . . . . .
O3 O 0.56174(14) 0.5948(2) 0.70613(18) 0.0357(7) Uani 1 1 d . . . . .
C3 C 0.08954(15) 0.4822(2) 0.40394(19) 0.0148(6) Uani 1 1 d . . . . .
H3 H 0.103983 0.516115 0.360695 0.018 Uiso 1 1 calc R U . . .
F4 F 0.16368(14) 0.01767(17) 0.39600(16) 0.0461(7) Uani 1 1 d . . . . .
O4 O 0.09170(13) 0.1221(2) 0.50629(16) 0.0348(7) Uani 1 1 d . . . . .
C4 C 0.03211(15) 0.4317(2) 0.3898(2) 0.0166(7) Uani 1 1 d . . . . .
H4 H 0.008054 0.432218 0.337877 0.020 Uiso 1 1 calc R U . . .
F5 F 0.22560(12) 0.13173(18) 0.37949(14) 0.0385(6) Uani 1 1 d . . . . .
O5 O 0.09530(13) 0.1981(2) 0.37696(15) 0.0295(6) Uani 1 1 d . . . . .
C5 C 0.01153(15) 0.3820(2) 0.4518(2) 0.0158(7) Uani 1 1 d . . . . .
F6 F 0.22721(12) 0.06825(17) 0.49663(14) 0.0372(6) Uani 1 1 d . . . . .
O6 O 0.16560(12) 0.24887(17) 0.49610(15) 0.0254(6) Uani 1 1 d . . . . .
C6 C 0.02018(15) 0.3322(2) 0.5868(2) 0.0155(7) Uani 1 1 d . . . . .
C7 C 0.05057(16) 0.3295(2) 0.6648(2) 0.0181(7) Uani 1 1 d . . . . .
H7 H 0.033020 0.295333 0.705567 0.022 Uiso 1 1 calc R U . . .
C8 C 0.10811(15) 0.3784(2) 0.68285(19) 0.0157(7) Uani 1 1 d . . . . .
H8 H 0.129317 0.376010 0.736404 0.019 Uiso 1 1 calc R U . . .
C9 C 0.13464(14) 0.4294(2) 0.62547(19) 0.0123(6) Uani 1 1 d . . . . .
C10 C 0.10359(15) 0.4349(2) 0.54448(19) 0.0120(6) Uani 1 1 d . . . . .
C12 C -0.04427(16) 0.3175(2) 0.4558(2) 0.0198(7) Uani 1 1 d . . . . .
H12A H -0.041508 0.263479 0.419599 0.024 Uiso 1 1 calc R U . . .
H12B H -0.084913 0.350186 0.439765 0.024 Uiso 1 1 calc R U . . .
C11 C 0.04667(15) 0.3856(2) 0.52842(19) 0.0129(6) Uani 1 1 d . . . . .
C13 C -0.03930(16) 0.2861(2) 0.5458(2) 0.0212(7) Uani 1 1 d . . . . .
H13A H -0.077147 0.306300 0.570814 0.025 Uiso 1 1 calc R U . . .
H13B H -0.035747 0.217703 0.550025 0.025 Uiso 1 1 calc R U . . .
C14 C 0.21075(15) 0.7398(2) 0.51013(19) 0.0162(7) Uani 1 1 d . . . . .
H14 H 0.173324 0.738166 0.536396 0.019 Uiso 1 1 calc R U . . .
C15 C 0.23732(16) 0.8271(2) 0.4938(2) 0.0189(7) Uani 1 1 d . . . . .
H15 H 0.217703 0.882972 0.508231 0.023 Uiso 1 1 calc R U . . .
C16 C 0.29206(16) 0.8296(2) 0.4567(2) 0.0163(7) Uani 1 1 d . . . . .
C17 C 0.37523(15) 0.7576(2) 0.39938(19) 0.0155(7) Uani 1 1 d . . . . .
C18 C 0.40647(15) 0.6811(2) 0.3758(2) 0.0168(7) Uani 1 1 d . . . . .
H18 H 0.444238 0.688099 0.350777 0.020 Uiso 1 1 calc R U . . .
C19 C 0.38237(15) 0.5918(2) 0.38872(19) 0.0165(7) Uani 1 1 d . . . . .
H19 H 0.404285 0.538830 0.372433 0.020 Uiso 1 1 calc R U . . .
C20 C 0.32706(15) 0.5802(2) 0.42493(19) 0.0132(6) Uani 1 1 d . . . . .
Cl1S Cl 0.52616(6) 0.46905(8) 0.91009(6) 0.0427(3) Uani 1 1 d . . . . .
C1S C 0.5559(2) 0.4138(3) 0.8273(2) 0.0317(9) Uani 1 1 d . . . . .
H1SA H 0.553809 0.457319 0.780987 0.038 Uiso 1 1 calc R U . . .
H1SB H 0.529142 0.359306 0.810330 0.038 Uiso 1 1 calc R U . . .
C21 C 0.29389(15) 0.6585(2) 0.45038(18) 0.0126(6) Uani 1 1 d . . . . .
C22 C 0.31959(15) 0.7455(2) 0.43644(18) 0.0135(6) Uani 1 1 d . . . . .
C23 C 0.33200(17) 0.9082(2) 0.4299(2) 0.0206(7) Uani 1 1 d . . . . .
H23A H 0.347613 0.948315 0.476337 0.025 Uiso 1 1 calc R U . . .
H23B H 0.307008 0.946609 0.388208 0.025 Uiso 1 1 calc R U . . .
C24 C 0.38821(17) 0.8606(2) 0.3947(2) 0.0210(7) Uani 1 1 d . . . . .
H24A H 0.389947 0.879934 0.337920 0.025 Uiso 1 1 calc R U . . .
H24B H 0.429073 0.876598 0.426915 0.025 Uiso 1 1 calc R U . . .
C25 C 0.26980(15) 0.4134(2) 0.69053(19) 0.0139(6) Uani 1 1 d . . . . .
C26 C 0.26646(16) 0.3187(2) 0.6736(2) 0.0193(7) Uani 1 1 d . . . . .
H26 H 0.233632 0.294512 0.635463 0.023 Uiso 1 1 calc R U . . .
C27 C 0.31185(17) 0.2607(3) 0.7133(2) 0.0251(8) Uani 1 1 d . . . . .
H27 H 0.310402 0.196067 0.702235 0.030 Uiso 1 1 calc R U . . .
C28 C 0.35965(17) 0.2963(3) 0.7694(2) 0.0276(9) Uani 1 1 d . . . . .
H28 H 0.389811 0.255456 0.797415 0.033 Uiso 1 1 calc R U . . .
C29 C 0.36373(17) 0.3899(3) 0.7846(2) 0.0247(8) Uani 1 1 d . . . . .
H29 H 0.397275 0.413806 0.821800 0.030 Uiso 1 1 calc R U . . .
C30 C 0.31868(16) 0.4495(3) 0.7454(2) 0.0198(7) Uani 1 1 d . . . . .
H30 H 0.321050 0.514330 0.755776 0.024 Uiso 1 1 calc R U . . .
Cl2S Cl 0.63638(5) 0.37727(9) 0.85404(7) 0.0417(3) Uani 1 1 d . . . . .
C2S C 0.0302(2) -0.0328(3) 0.6129(3) 0.0316(9) Uani 1 1 d . . . . .
H2SA H 0.056507 -0.005664 0.573489 0.038 Uiso 1 1 calc R U . . .
H2SB H -0.003439 -0.070987 0.582614 0.038 Uiso 1 1 calc R U . . .
C31 C 0.20347(15) 0.5943(2) 0.69872(19) 0.0145(6) Uani 1 1 d . . . . .
C32 C 0.15108(16) 0.6098(2) 0.7391(2) 0.0192(7) Uani 1 1 d . . . . .
H32 H 0.118633 0.564255 0.738394 0.023 Uiso 1 1 calc R U . . .
C33 C 0.14620(18) 0.6925(3) 0.7807(2) 0.0264(8) Uani 1 1 d . . . . .
H33 H 0.110370 0.703380 0.808757 0.032 Uiso 1 1 calc R U . . .
C34 C 0.19318(19) 0.7587(3) 0.7816(2) 0.0264(8) Uani 1 1 d . . . . .
H34 H 0.189337 0.815398 0.809681 0.032 Uiso 1 1 calc R U . . .
C35 C 0.24573(18) 0.7433(3) 0.7418(2) 0.0245(8) Uani 1 1 d . . . . .
H35 H 0.278169 0.788978 0.743387 0.029 Uiso 1 1 calc R U . . .
C36 C 0.25148(17) 0.6613(2) 0.6995(2) 0.0197(7) Uani 1 1 d . . . . .
H36 H 0.287388 0.650829 0.671531 0.024 Uiso 1 1 calc R U . . .
C37 C 0.33906(15) 0.3842(2) 0.48527(19) 0.0137(6) Uani 1 1 d . . . . .
C38 C 0.33480(16) 0.2925(2) 0.4614(2) 0.0191(7) Uani 1 1 d . . . . .
H38 H 0.306003 0.274447 0.415983 0.023 Uiso 1 1 calc R U . . .
C39 C 0.37312(18) 0.2268(3) 0.5047(2) 0.0250(8) Uani 1 1 d . . . . .
H39 H 0.370895 0.163603 0.488471 0.030 Uiso 1 1 calc R U . . .
C40 C 0.41460(17) 0.2537(3) 0.5715(2) 0.0234(8) Uani 1 1 d . . . . .
H40 H 0.440639 0.208569 0.600904 0.028 Uiso 1 1 calc R U . . .
Cl3S Cl -0.00512(6) 0.05722(9) 0.66400(7) 0.0443(3) Uani 1 1 d . . . . .
C41 C 0.41832(15) 0.3454(3) 0.5954(2) 0.0206(7) Uani 1 1 d . . . . .
H41 H 0.446882 0.363000 0.641258 0.025 Uiso 1 1 calc R U . . .
C42 C 0.38065(15) 0.4117(2) 0.5531(2) 0.0164(7) Uani 1 1 d . . . . .
H42 H 0.382886 0.474834 0.569649 0.020 Uiso 1 1 calc R U . . .
C43 C 0.24862(15) 0.4360(2) 0.33857(19) 0.0149(6) Uani 1 1 d . . . . .
C44 C 0.20094(16) 0.3682(2) 0.3362(2) 0.0181(7) Uani 1 1 d . . . . .
H44 H 0.192678 0.337251 0.384206 0.022 Uiso 1 1 calc R U . . .
C45 C 0.16614(17) 0.3472(3) 0.2628(2) 0.0237(8) Uani 1 1 d . . . . .
H45 H 0.133341 0.302020 0.260695 0.028 Uiso 1 1 calc R U . . .
C46 C 0.17851(19) 0.3912(3) 0.1925(2) 0.0281(9) Uani 1 1 d . . . . .
H46 H 0.154550 0.375754 0.142350 0.034 Uiso 1 1 calc R U . . .
C47 C 0.2259(2) 0.4580(3) 0.1952(2) 0.0280(9) Uani 1 1 d . . . . .
H47 H 0.234242 0.488287 0.146846 0.034 Uiso 1 1 calc R U . . .
C48 C 0.26118(18) 0.4806(2) 0.2682(2) 0.0224(8) Uani 1 1 d . . . . .
H48 H 0.293694 0.526179 0.270010 0.027 Uiso 1 1 calc R U . . .
C49 C 0.47406(19) 0.6512(3) 0.5996(2) 0.0286(9) Uani 1 1 d . . . . .
C50 C 0.18902(19) 0.0943(3) 0.4307(2) 0.0254(8) Uani 1 1 d . . . . .
Cl4S Cl 0.07828(6) -0.10373(8) 0.68206(8) 0.0505(3) 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'
Cl Cl 0.1484 0.1585 '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'
Ge Ge 0.1547 1.8001 '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'
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'
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
O2 S1 O1 115.67(18) . . ?
O2 S1 O3 115.21(17) . . ?
O1 S1 O3 114.86(19) . . ?
O2 S1 C49 103.62(17) . . ?
O1 S1 C49 102.83(18) . . ?
O3 S1 C49 101.89(19) . . ?
C25 P1 C9 110.66(15) . . ?
C25 P1 C31 111.54(15) . . ?
C9 P1 C31 111.51(15) . . ?
C25 P1 Ge1 120.92(11) . . ?
C9 P1 Ge1 94.71(10) . . ?
C31 P1 Ge1 106.35(11) . . ?
C2 Ge1 C1 126.79(13) . . ?
C2 Ge1 P2 91.53(10) . . ?
C1 Ge1 P2 116.06(10) . . ?
C2 Ge1 P1 115.73(9) . . ?
C1 Ge1 P1 91.21(10) . . ?
P2 Ge1 P1 118.10(3) . . ?
C3 C1 C10 119.6(3) . . ?
C3 C1 Ge1 127.7(2) . . ?
C10 C1 Ge1 112.2(2) . . ?
C20 P2 C37 113.81(15) . . ?
C20 P2 C43 109.62(15) . . ?
C37 P2 C43 114.37(15) . . ?
C20 P2 Ge1 94.40(11) . . ?
C37 P2 Ge1 116.78(11) . . ?
C43 P2 Ge1 105.91(11) . . ?
O4 S2 O6 114.89(16) . . ?
O4 S2 O5 114.66(17) . . ?
O6 S2 O5 116.07(17) . . ?
O4 S2 C50 103.49(19) . . ?
O6 S2 C50 102.41(16) . . ?
O5 S2 C50 102.63(16) . . ?
C14 C2 C21 119.4(3) . . ?
C14 C2 Ge1 128.8(2) . . ?
C21 C2 Ge1 111.8(2) . . ?
C1 C3 C4 121.7(3) . . ?
C1 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C11 119.0(3) . . ?
C4 C5 C12 132.5(3) . . ?
C11 C5 C12 108.5(3) . . ?
C7 C6 C11 119.0(3) . . ?
C7 C6 C13 133.0(3) . . ?
C11 C6 C13 107.9(3) . . ?
C6 C7 C8 118.8(3) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C9 C8 C7 122.2(3) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C8 C9 C10 120.2(3) . . ?
C8 C9 P1 125.0(2) . . ?
C10 C9 P1 114.8(2) . . ?
C11 C10 C1 117.2(3) . . ?
C11 C10 C9 116.2(3) . . ?
C1 C10 C9 126.5(3) . . ?
C5 C12 C13 104.9(3) . . ?
C5 C12 H12A 110.8 . . ?
C13 C12 H12A 110.8 . . ?
C5 C12 H12B 110.8 . . ?
C13 C12 H12B 110.8 . . ?
H12A C12 H12B 108.8 . . ?
C10 C11 C5 123.1(3) . . ?
C10 C11 C6 123.4(3) . . ?
C5 C11 C6 113.4(3) . . ?
C6 C13 C12 105.3(3) . . ?
C6 C13 H13A 110.7 . . ?
C12 C13 H13A 110.7 . . ?
C6 C13 H13B 110.7 . . ?
C12 C13 H13B 110.7 . . ?
H13A C13 H13B 108.8 . . ?
C2 C14 C15 122.3(3) . . ?
C2 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C16 C15 C14 118.9(3) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C22 118.8(3) . . ?
C15 C16 C23 132.9(3) . . ?
C22 C16 C23 108.3(3) . . ?
C18 C17 C22 119.1(3) . . ?
C18 C17 C24 132.8(3) . . ?
C22 C17 C24 108.2(3) . . ?
C17 C18 C19 119.7(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 121.0(3) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 120.4(3) . . ?
C19 C20 P2 124.4(3) . . ?
C21 C20 P2 115.0(2) . . ?
Cl1S C1S Cl2S 110.8(2) . . ?
Cl1S C1S H1SA 109.5 . . ?
Cl2S C1S H1SA 109.5 . . ?
Cl1S C1S H1SB 109.5 . . ?
Cl2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 108.1 . . ?
C22 C21 C20 116.6(3) . . ?
C22 C21 C2 117.0(3) . . ?
C20 C21 C2 126.5(3) . . ?
C21 C22 C16 123.6(3) . . ?
C21 C22 C17 123.3(3) . . ?
C16 C22 C17 113.1(3) . . ?
C16 C23 C24 105.1(3) . . ?
C16 C23 H23A 110.7 . . ?
C24 C23 H23A 110.7 . . ?
C16 C23 H23B 110.7 . . ?
C24 C23 H23B 110.7 . . ?
H23A C23 H23B 108.8 . . ?
C17 C24 C23 105.2(3) . . ?
C17 C24 H24A 110.7 . . ?
C23 C24 H24A 110.7 . . ?
C17 C24 H24B 110.7 . . ?
C23 C24 H24B 110.7 . . ?
H24A C24 H24B 108.8 . . ?
C26 C25 C30 120.9(3) . . ?
C26 C25 P1 119.0(2) . . ?
C30 C25 P1 120.1(3) . . ?
C27 C26 C25 118.6(3) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
C26 C27 C28 120.5(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 120.7(3) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 119.8(3) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C25 119.4(3) . . ?
C29 C30 H30 120.3 . . ?
C25 C30 H30 120.3 . . ?
Cl3S C2S Cl4S 110.8(2) . . ?
Cl3S C2S H2SA 109.5 . . ?
Cl4S C2S H2SA 109.5 . . ?
Cl3S C2S H2SB 109.5 . . ?
Cl4S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 108.1 . . ?
C32 C31 C36 120.5(3) . . ?
C32 C31 P1 120.1(3) . . ?
C36 C31 P1 119.4(3) . . ?
C31 C32 C33 119.6(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 120.2(4) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 120.4(3) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 120.3(3) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 118.9(3) . . ?
C35 C36 H36 120.5 . . ?
C31 C36 H36 120.5 . . ?
C38 C37 C42 121.0(3) . . ?
C38 C37 P2 121.4(3) . . ?
C42 C37 P2 117.5(2) . . ?
C37 C38 C39 119.3(3) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
C40 C39 C38 120.0(3) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C41 C40 C39 120.5(3) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C42 120.3(3) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C41 C42 C37 118.9(3) . . ?
C41 C42 H42 120.6 . . ?
C37 C42 H42 120.6 . . ?
C48 C43 C44 120.5(3) . . ?
C48 C43 P2 120.5(3) . . ?
C44 C43 P2 118.8(3) . . ?
C45 C44 C43 119.0(3) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C44 C45 C46 120.8(3) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C45 C46 C47 120.0(3) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 C48 120.2(4) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C43 119.5(3) . . ?
C47 C48 H48 120.2 . . ?
C43 C48 H48 120.2 . . ?
F2 C49 F3 109.7(3) . . ?
F2 C49 F1 106.1(3) . . ?
F3 C49 F1 105.8(3) . . ?
F2 C49 S1 112.9(3) . . ?
F3 C49 S1 112.8(3) . . ?
F1 C49 S1 109.2(3) . . ?
F4 C50 F5 107.1(3) . . ?
F4 C50 F6 107.3(3) . . ?
F5 C50 F6 107.3(3) . . ?
F4 C50 S2 111.9(3) . . ?
F5 C50 S2 111.4(3) . . ?
F6 C50 S2 111.6(3) . . ?
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 O2 1.433(3) . ?
S1 O1 1.434(3) . ?
S1 O3 1.444(3) . ?
S1 C49 1.818(4) . ?
P1 C25 1.792(3) . ?
P1 C9 1.792(3) . ?
P1 C31 1.804(3) . ?
P1 Ge1 2.3441(10) . ?
Ge1 C2 1.920(3) . ?
Ge1 C1 1.924(3) . ?
Ge1 P2 2.3384(10) . ?
F1 C49 1.369(5) . ?
C1 C3 1.386(4) . ?
C1 C10 1.416(4) . ?
P2 C20 1.789(3) . ?
P2 C37 1.790(3) . ?
P2 C43 1.795(3) . ?
S2 O4 1.437(3) . ?
S2 O6 1.440(3) . ?
S2 O5 1.443(3) . ?
S2 C50 1.823(4) . ?
F2 C49 1.317(5) . ?
C2 C14 1.383(5) . ?
C2 C21 1.426(5) . ?
F3 C49 1.323(4) . ?
C3 C4 1.413(5) . ?
C3 H3 0.9500 . ?
F4 C50 1.329(4) . ?
C4 C5 1.369(5) . ?
C4 H4 0.9500 . ?
F5 C50 1.332(5) . ?
C5 C11 1.399(5) . ?
C5 C12 1.512(5) . ?
F6 C50 1.338(4) . ?
C6 C7 1.379(5) . ?
C6 C11 1.408(5) . ?
C6 C13 1.514(5) . ?
C7 C8 1.409(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.377(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.430(4) . ?
C10 C11 1.398(4) . ?
C12 C13 1.557(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.418(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(5) . ?
C15 H15 0.9500 . ?
C16 C22 1.403(5) . ?
C16 C23 1.513(5) . ?
C17 C18 1.367(5) . ?
C17 C22 1.405(5) . ?
C17 C24 1.513(5) . ?
C18 C19 1.411(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.421(5) . ?
Cl1S C1S 1.772(4) . ?
C1S Cl2S 1.789(4) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C21 C22 1.397(4) . ?
C23 C24 1.549(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.394(5) . ?
C25 C30 1.397(5) . ?
C26 C27 1.382(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.391(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.374(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C2S Cl3S 1.766(4) . ?
C2S Cl4S 1.769(4) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C31 C32 1.382(5) . ?
C31 C36 1.401(5) . ?
C32 C33 1.388(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.378(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.380(5) . ?
C37 C42 1.404(5) . ?
C38 C39 1.391(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.388(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.380(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.384(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.389(5) . ?
C43 C44 1.402(5) . ?
C44 C45 1.383(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.384(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.387(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.388(5) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
