#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:23:42 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288746 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/03/1570326.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_1570326
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         'C50 H41 Ge P2, C F3 O3 S, C4 H8 O'
_chemical_formula_sum            'C55 H49 F3 Ge O4 P2 S'
_chemical_formula_weight         997.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                90.00(3)
_cell_angle_beta                 103.59(3)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            4
_cell_length_a                   12.192(2)
_cell_length_b                   21.924(4)
_cell_length_c                   18.159(4)
_cell_measurement_reflns_used    8868
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.29
_cell_volume                     4718.0(17)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0637
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            84884
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.073
_diffrn_reflns_theta_max         25.073
_diffrn_reflns_theta_min         1.953
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       needle
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         8338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0383
_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)+(0.0354P)²+9.8006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1006
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7201
_reflns_number_total             8338
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03717g2.cif
_cod_data_source_block           TRY_a_CCDC5
_cod_depositor_comments
'Adding full bibliography for 1570312--1570327.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1570326
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.48033(2) 0.57241(2) 0.80677(2) 0.01406(9) Uani 1 1 d . . . . .
F1 F 0.2855(2) 0.31200(11) 0.39438(12) 0.0575(6) Uani 1 1 d . . . . .
O1 O 0.1440(2) 0.26239(14) 0.49134(15) 0.0557(7) Uani 1 1 d . . . . .
S1 S 0.25116(7) 0.28798(3) 0.52915(4) 0.02674(17) Uani 1 1 d . . . . .
C1 C 0.3272(2) 0.60433(11) 0.76551(14) 0.0137(5) Uani 1 1 d . . . . .
P1 P 0.43599(5) 0.48912(3) 0.72177(4) 0.01326(14) Uani 1 1 d . . . . .
P2 P 0.73163(6) 0.50488(3) 0.84798(4) 0.01871(16) Uani 1 1 d . . . . .
F2 F 0.43728(19) 0.29932(13) 0.47997(15) 0.0654(7) Uani 1 1 d . . . . .
O2 O 0.2541(3) 0.35255(10) 0.53891(14) 0.0513(7) Uani 1 1 d . . . . .
C2 C 0.5890(2) 0.63161(12) 0.78658(15) 0.0168(5) Uani 1 1 d . . . . .
C4 C 0.5244(3) 0.59957(14) 0.96578(17) 0.0287(7) Uani 1 1 d . . . . .
H4A H 0.596419 0.617063 0.961174 0.043 Uiso 1 1 calc R U . . .
H4B H 0.531067 0.585370 1.017823 0.043 Uiso 1 1 calc R U . . .
H4C H 0.465241 0.630720 0.953370 0.043 Uiso 1 1 calc R U . . .
C3 C 0.4937(2) 0.54577(13) 0.91107(15) 0.0199(6) Uani 1 1 d . . . . .
H3A H 0.421261 0.527816 0.916033 0.024 Uiso 1 1 calc R U . . .
H3AB H 0.552642 0.513933 0.924170 0.024 Uiso 1 1 calc R U . . .
O3 O 0.3155(2) 0.25217(11) 0.58977(13) 0.0441(6) Uani 1 1 d . . . . .
F3 F 0.3376(2) 0.22186(10) 0.43481(14) 0.0643(7) Uani 1 1 d . . . . .
C5 C 0.2791(2) 0.65583(12) 0.78921(14) 0.0161(5) Uani 1 1 d . . . . .
H5 H 0.324543 0.680948 0.827020 0.019 Uiso 1 1 calc R U . . .
C6 C 0.1639(2) 0.67270(12) 0.75904(14) 0.0164(5) Uani 1 1 d . . . . .
H6 H 0.133707 0.708246 0.776774 0.020 Uiso 1 1 calc R U . . .
C7 C 0.0976(2) 0.63686(12) 0.70411(14) 0.0154(5) Uani 1 1 d . . . . .
C8 C 0.0697(2) 0.55232(12) 0.62195(14) 0.0173(5) Uani 1 1 d . . . . .
C9 C 0.1074(2) 0.50018(13) 0.59323(15) 0.0210(6) Uani 1 1 d . . . . .
H9 H 0.057615 0.477311 0.555053 0.025 Uiso 1 1 calc R U . . .
C10 C 0.2207(2) 0.48078(12) 0.62084(15) 0.0180(6) Uani 1 1 d . . . . .
H10 H 0.246282 0.445047 0.600433 0.022 Uiso 1 1 calc R U . . .
C12 C 0.2590(2) 0.56747(11) 0.70778(14) 0.0133(5) Uani 1 1 d . . . . .
C13 C 0.1461(2) 0.58496(12) 0.67874(14) 0.0141(5) Uani 1 1 d . . . . .
C14 C -0.0258(2) 0.64016(13) 0.66166(15) 0.0215(6) Uani 1 1 d . . . . .
H14A H -0.041780 0.678970 0.633298 0.026 Uiso 1 1 calc R U . . .
H14B H -0.075908 0.637057 0.697240 0.026 Uiso 1 1 calc R U . . .
C15 C -0.0435(2) 0.58474(13) 0.60635(16) 0.0234(6) Uani 1 1 d . . . . .
H15A H -0.102908 0.557293 0.616194 0.028 Uiso 1 1 calc R U . . .
H15B H -0.065538 0.598710 0.553061 0.028 Uiso 1 1 calc R U . . .
C16 C 0.5370(2) 0.68317(12) 0.75010(16) 0.0194(6) Uani 1 1 d . . . . .
H16 H 0.457583 0.681984 0.730751 0.023 Uiso 1 1 calc R U . . .
C18 C 0.7079(2) 0.74018(12) 0.77004(15) 0.0181(6) Uani 1 1 d . . . . .
C19 C 0.8809(2) 0.69850(12) 0.83219(14) 0.0159(5) Uani 1 1 d . . . . .
C11 C 0.2947(2) 0.51302(12) 0.67704(14) 0.0144(5) Uani 1 1 d . . . . .
C20 C 0.9495(2) 0.65186(12) 0.86630(15) 0.0182(6) Uani 1 1 d . . . . .
H20 H 1.027940 0.658127 0.886196 0.022 Uiso 1 1 calc R U . . .
C17 C 0.5943(2) 0.73741(12) 0.73976(16) 0.0217(6) Uani 1 1 d . . . . .
H17 H 0.554967 0.770923 0.712564 0.026 Uiso 1 1 calc R U . . .
C22 C 0.7851(2) 0.58285(12) 0.84586(15) 0.0174(6) Uani 1 1 d . . . . .
C23 C 0.7103(2) 0.63161(12) 0.81346(14) 0.0155(5) Uani 1 1 d . . . . .
C24 C 0.7641(2) 0.68799(12) 0.80563(14) 0.0152(5) Uani 1 1 d . . . . .
C25 C 0.7924(2) 0.79090(13) 0.77134(18) 0.0243(6) Uani 1 1 d . . . . .
H25A H 0.771942 0.827445 0.797209 0.029 Uiso 1 1 calc R U . . .
H25B H 0.796299 0.802271 0.719251 0.029 Uiso 1 1 calc R U . . .
C26 C 0.9068(2) 0.76396(13) 0.81598(17) 0.0231(6) Uani 1 1 d . . . . .
H26A H 0.963906 0.765766 0.785253 0.028 Uiso 1 1 calc R U . . .
H26B H 0.935499 0.786696 0.863721 0.028 Uiso 1 1 calc R U . . .
C27 C 0.4262(2) 0.41799(11) 0.77018(15) 0.0151(5) Uani 1 1 d . . . . .
C28 C 0.5234(2) 0.38489(12) 0.80309(15) 0.0190(6) Uani 1 1 d . . . . .
H28 H 0.594620 0.397532 0.795849 0.023 Uiso 1 1 calc R U . . .
C29 C 0.5157(2) 0.33337(12) 0.84652(15) 0.0213(6) Uani 1 1 d . . . . .
H29 H 0.582074 0.311217 0.869154 0.026 Uiso 1 1 calc R U . . .
C30 C 0.4130(3) 0.31433(13) 0.85686(17) 0.0254(6) Uani 1 1 d . . . . .
H30 H 0.408063 0.278404 0.885156 0.031 Uiso 1 1 calc R U . . .
C2S C 0.3201(6) 0.2302(3) 1.0386(3) 0.0907(19) Uani 1 1 d . . . . .
H2SA H 0.315160 0.213877 1.088509 0.109 Uiso 1 1 calc R U . . .
H2SB H 0.389532 0.255068 1.044952 0.109 Uiso 1 1 calc R U . . .
C31 C 0.3171(3) 0.34743(15) 0.8261(2) 0.0362(8) Uani 1 1 d . . . . .
H31 H 0.246469 0.334773 0.834410 0.043 Uiso 1 1 calc R U . . .
C32 C 0.3230(3) 0.39924(14) 0.78303(19) 0.0310(7) Uani 1 1 d . . . . .
H32 H 0.256499 0.421925 0.762295 0.037 Uiso 1 1 calc R U . . .
C33 C 0.5197(2) 0.48066(12) 0.65259(15) 0.0171(5) Uani 1 1 d . . . . .
C34 C 0.5653(2) 0.53288(13) 0.62694(16) 0.0218(6) Uani 1 1 d . . . . .
H34 H 0.554253 0.571728 0.647200 0.026 Uiso 1 1 calc R U . . .
C35 C 0.6267(2) 0.52783(14) 0.57194(17) 0.0265(7) Uani 1 1 d . . . . .
H35 H 0.656902 0.563218 0.553862 0.032 Uiso 1 1 calc R U . . .
C36 C 0.6437(3) 0.47061(15) 0.54333(17) 0.0282(7) Uani 1 1 d . . . . .
H36 H 0.687265 0.466940 0.506485 0.034 Uiso 1 1 calc R U . . .
C37 C 0.5977(3) 0.41895(14) 0.56821(17) 0.0274(7) Uani 1 1 d . . . . .
H37 H 0.609353 0.380169 0.547978 0.033 Uiso 1 1 calc R U . . .
C38 C 0.5348(2) 0.42349(13) 0.62243(16) 0.0219(6) Uani 1 1 d . . . . .
H38 H 0.502400 0.388128 0.638897 0.026 Uiso 1 1 calc R U . . .
C39 C 0.7667(2) 0.48527(12) 0.94881(16) 0.0209(6) Uani 1 1 d . . . . .
C40 C 0.8003(2) 0.52792(13) 1.00625(17) 0.0239(6) Uani 1 1 d . . . . .
H40 H 0.809183 0.569436 0.993840 0.029 Uiso 1 1 calc R U . . .
C3S C 0.3184(4) 0.1798(2) 0.9826(2) 0.0559(11) Uani 1 1 d . . . . .
H3SA H 0.311077 0.139569 1.005716 0.067 Uiso 1 1 calc R U . . .
H3SB H 0.388086 0.180054 0.963471 0.067 Uiso 1 1 calc R U . . .
C41 C 0.8210(2) 0.51026(14) 1.08173(18) 0.0284(7) Uani 1 1 d . . . . .
H41 H 0.842658 0.539905 1.120579 0.034 Uiso 1 1 calc R U . . .
C42 C 0.8101(2) 0.44936(14) 1.10088(17) 0.0253(6) Uani 1 1 d . . . . .
H42 H 0.827139 0.437267 1.152553 0.030 Uiso 1 1 calc R U . . .
C43 C 0.7746(2) 0.40685(14) 1.04461(18) 0.0266(7) Uani 1 1 d . . . . .
H43 H 0.765973 0.365386 1.057368 0.032 Uiso 1 1 calc R U . . .
C44 C 0.7514(2) 0.42455(13) 0.96956(18) 0.0261(7) Uani 1 1 d . . . . .
H44 H 0.724525 0.395145 0.931127 0.031 Uiso 1 1 calc R U . . .
C45 C 0.8362(2) 0.46062(12) 0.81154(18) 0.0235(6) Uani 1 1 d . . . . .
C46 C 0.9149(3) 0.42028(13) 0.8548(2) 0.0311(7) Uani 1 1 d . . . . .
H46 H 0.918787 0.415432 0.907348 0.037 Uiso 1 1 calc R U . . .
O1S O 0.1899(3) 0.25618(13) 0.92426(18) 0.0623(8) Uani 1 1 d . . . . .
C1S C 0.2167(5) 0.2672(2) 1.0032(3) 0.0746(15) Uani 1 1 d . . . . .
H1SA H 0.152761 0.255108 1.024981 0.090 Uiso 1 1 calc R U . . .
H1SB H 0.231806 0.311150 1.013305 0.090 Uiso 1 1 calc R U . . .
C47 C 0.9871(3) 0.38740(15) 0.8209(2) 0.0372(8) Uani 1 1 d . . . . .
H47 H 1.039661 0.359791 0.850453 0.045 Uiso 1 1 calc R U . . .
C48 C 0.9834(3) 0.39434(14) 0.7455(2) 0.0383(9) Uani 1 1 d . . . . .
H48 H 1.033931 0.371962 0.723074 0.046 Uiso 1 1 calc R U . . .
C49 C 0.9056(3) 0.43427(15) 0.7013(2) 0.0403(8) Uani 1 1 d . . . . .
H49 H 0.902931 0.439263 0.648950 0.048 Uiso 1 1 calc R U . . .
C50 C 0.8320(3) 0.46664(14) 0.7348(2) 0.0332(7) Uani 1 1 d . . . . .
H50 H 0.778041 0.493257 0.704737 0.040 Uiso 1 1 calc R U . . .
C4S C 0.2163(3) 0.19339(18) 0.9196(2) 0.0492(10) Uani 1 1 d . . . . .
H4SA H 0.232599 0.184375 0.869831 0.059 Uiso 1 1 calc R U . . .
H4SB H 0.151712 0.167881 0.925220 0.059 Uiso 1 1 calc R U . . .
C51 C 0.3314(3) 0.27949(15) 0.45646(19) 0.0353(8) Uani 1 1 d . . . . .
C21 C 0.8999(2) 0.59455(12) 0.87087(15) 0.0190(6) Uani 1 1 d . . . . .
H21 H 0.947784 0.561774 0.892369 0.023 Uiso 1 1 calc R U . . .
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'
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
C2 Ge1 C3 118.43(12) . . ?
C2 Ge1 C1 108.50(11) . . ?
C3 Ge1 C1 109.33(11) . . ?
C2 Ge1 P1 116.83(8) . . ?
C3 Ge1 P1 110.83(9) . . ?
C1 Ge1 P1 88.58(8) . . ?
O3 S1 O2 117.19(16) . . ?
O3 S1 O1 115.24(17) . . ?
O2 S1 O1 116.09(18) . . ?
O3 S1 C51 102.14(16) . . ?
O2 S1 C51 100.89(16) . . ?
O1 S1 C51 101.26(16) . . ?
C5 C1 C12 118.3(2) . . ?
C5 C1 Ge1 127.10(19) . . ?
C12 C1 Ge1 114.52(18) . . ?
C11 P1 C33 110.69(12) . . ?
C11 P1 C27 107.76(12) . . ?
C33 P1 C27 111.25(12) . . ?
C11 P1 Ge1 96.73(9) . . ?
C33 P1 Ge1 116.92(9) . . ?
C27 P1 Ge1 112.27(9) . . ?
C39 P2 C22 103.84(13) . . ?
C39 P2 C45 102.50(14) . . ?
C22 P2 C45 101.78(12) . . ?
C16 C2 C23 118.6(2) . . ?
C16 C2 Ge1 112.20(19) . . ?
C23 C2 Ge1 128.6(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C4 C3 Ge1 110.56(19) . . ?
C4 C3 H3A 109.5 . . ?
Ge1 C3 H3A 109.5 . . ?
C4 C3 H3AB 109.5 . . ?
Ge1 C3 H3AB 109.5 . . ?
H3A C3 H3AB 108.1 . . ?
C1 C5 C6 122.7(2) . . ?
C1 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C7 C6 C5 119.2(2) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C13 118.6(2) . . ?
C6 C7 C14 133.1(2) . . ?
C13 C7 C14 108.3(2) . . ?
C9 C8 C13 118.4(2) . . ?
C9 C8 C15 133.3(2) . . ?
C13 C8 C15 108.3(2) . . ?
C8 C9 C10 119.8(2) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 121.2(2) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C13 C12 C1 118.1(2) . . ?
C13 C12 C11 116.3(2) . . ?
C1 C12 C11 125.6(2) . . ?
C7 C13 C12 123.1(2) . . ?
C7 C13 C8 113.2(2) . . ?
C12 C13 C8 123.7(2) . . ?
C7 C14 C15 105.0(2) . . ?
C7 C14 H14A 110.7 . . ?
C15 C14 H14A 110.7 . . ?
C7 C14 H14B 110.7 . . ?
C15 C14 H14B 110.7 . . ?
H14A C14 H14B 108.8 . . ?
C8 C15 C14 105.2(2) . . ?
C8 C15 H15A 110.7 . . ?
C14 C15 H15A 110.7 . . ?
C8 C15 H15B 110.7 . . ?
C14 C15 H15B 110.7 . . ?
H15A C15 H15B 108.8 . . ?
C2 C16 C17 124.4(2) . . ?
C2 C16 H16 117.8 . . ?
C17 C16 H16 117.8 . . ?
C17 C18 C24 119.1(2) . . ?
C17 C18 C25 131.4(2) . . ?
C24 C18 C25 109.5(2) . . ?
C20 C19 C24 119.4(2) . . ?
C20 C19 C26 131.4(2) . . ?
C24 C19 C26 109.2(2) . . ?
C10 C11 C12 120.5(2) . . ?
C10 C11 P1 124.9(2) . . ?
C12 C11 P1 114.45(19) . . ?
C19 C20 C21 117.9(2) . . ?
C19 C20 H20 121.0 . . ?
C21 C20 H20 121.0 . . ?
C18 C17 C16 118.0(2) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
C21 C22 C23 119.3(2) . . ?
C21 C22 P2 120.0(2) . . ?
C23 C22 P2 120.51(19) . . ?
C24 C23 C22 115.1(2) . . ?
C24 C23 C2 115.2(2) . . ?
C22 C23 C2 129.7(2) . . ?
C18 C24 C19 111.5(2) . . ?
C18 C24 C23 124.4(2) . . ?
C19 C24 C23 124.1(2) . . ?
C18 C25 C26 104.7(2) . . ?
C18 C25 H25A 110.8 . . ?
C26 C25 H25A 110.8 . . ?
C18 C25 H25B 110.8 . . ?
C26 C25 H25B 110.8 . . ?
H25A C25 H25B 108.9 . . ?
C19 C26 C25 105.0(2) . . ?
C19 C26 H26A 110.7 . . ?
C25 C26 H26A 110.7 . . ?
C19 C26 H26B 110.7 . . ?
C25 C26 H26B 110.7 . . ?
H26A C26 H26B 108.8 . . ?
C28 C27 C32 118.9(2) . . ?
C28 C27 P1 120.6(2) . . ?
C32 C27 P1 120.0(2) . . ?
C27 C28 C29 120.0(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 120.5(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 119.9(3) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C1S C2S C3S 103.3(4) . . ?
C1S C2S H2SA 111.1 . . ?
C3S C2S H2SA 111.1 . . ?
C1S C2S H2SB 111.1 . . ?
C3S C2S H2SB 111.1 . . ?
H2SA C2S H2SB 109.1 . . ?
C30 C31 C32 120.5(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C27 C32 C31 120.2(3) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C38 C33 C34 120.3(2) . . ?
C38 C33 P1 120.9(2) . . ?
C34 C33 P1 118.8(2) . . ?
C35 C34 C33 119.9(3) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 119.6(3) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C35 C36 C37 120.5(3) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C38 C37 C36 120.4(3) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C33 119.3(3) . . ?
C37 C38 H38 120.4 . . ?
C33 C38 H38 120.4 . . ?
C40 C39 C44 118.0(3) . . ?
C40 C39 P2 123.5(2) . . ?
C44 C39 P2 118.4(2) . . ?
C39 C40 C41 120.4(3) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C2S C3S C4S 104.2(4) . . ?
C2S C3S H3SA 110.9 . . ?
C4S C3S H3SA 110.9 . . ?
C2S C3S H3SB 110.9 . . ?
C4S C3S H3SB 110.9 . . ?
H3SA C3S H3SB 108.9 . . ?
C42 C41 C40 120.5(3) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C43 C42 C41 119.7(3) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C44 C43 C42 119.9(3) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C39 121.4(3) . . ?
C43 C44 H44 119.3 . . ?
C39 C44 H44 119.3 . . ?
C50 C45 C46 118.8(3) . . ?
C50 C45 P2 116.4(2) . . ?
C46 C45 P2 124.8(3) . . ?
C47 C46 C45 120.1(3) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C1S O1S C4S 103.0(4) . . ?
O1S C1S C2S 108.1(4) . . ?
O1S C1S H1SA 110.1 . . ?
C2S C1S H1SA 110.1 . . ?
O1S C1S H1SB 110.1 . . ?
C2S C1S H1SB 110.1 . . ?
H1SA C1S H1SB 108.4 . . ?
C48 C47 C46 120.7(3) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C47 C48 C49 120.1(3) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C50 C49 C48 119.3(3) . . ?
C50 C49 H49 120.3 . . ?
C48 C49 H49 120.3 . . ?
C45 C50 C49 121.0(3) . . ?
C45 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
O1S C4S C3S 107.7(3) . . ?
O1S C4S H4SA 110.2 . . ?
C3S C4S H4SA 110.2 . . ?
O1S C4S H4SB 110.2 . . ?
C3S C4S H4SB 110.2 . . ?
H4SA C4S H4SB 108.5 . . ?
F3 C51 F2 106.6(3) . . ?
F3 C51 F1 107.3(3) . . ?
F2 C51 F1 106.1(3) . . ?
F3 C51 S1 112.8(2) . . ?
F2 C51 S1 112.2(2) . . ?
F1 C51 S1 111.4(2) . . ?
C22 C21 C20 124.0(2) . . ?
C22 C21 H21 118.0 . . ?
C20 C21 H21 118.0 . . ?
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 C2 1.950(3) . ?
Ge1 C3 1.952(3) . ?
Ge1 C1 1.970(3) . ?
Ge1 P1 2.3700(10) . ?
F1 C51 1.340(4) . ?
O1 S1 1.439(3) . ?
S1 O3 1.428(2) . ?
S1 O2 1.426(2) . ?
S1 C51 1.827(4) . ?
C1 C5 1.386(4) . ?
C1 C12 1.426(4) . ?
P1 C11 1.801(3) . ?
P1 C33 1.805(3) . ?
P1 C27 1.808(3) . ?
P2 C39 1.831(3) . ?
P2 C22 1.833(3) . ?
P2 C45 1.844(3) . ?
F2 C51 1.334(4) . ?
C2 C16 1.386(4) . ?
C2 C23 1.444(4) . ?
C4 C3 1.531(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
F3 C51 1.331(4) . ?
C5 C6 1.431(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.374(4) . ?
C6 H6 0.9500 . ?
C7 C13 1.408(4) . ?
C7 C14 1.523(4) . ?
C8 C9 1.379(4) . ?
C8 C13 1.411(4) . ?
C8 C15 1.519(4) . ?
C9 C10 1.420(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(4) . ?
C10 H10 0.9500 . ?
C12 C13 1.407(4) . ?
C12 C11 1.428(4) . ?
C14 C15 1.559(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.414(4) . ?
C16 H16 0.9500 . ?
C18 C17 1.366(4) . ?
C18 C24 1.410(4) . ?
C18 C25 1.513(4) . ?
C19 C20 1.373(4) . ?
C19 C24 1.411(4) . ?
C19 C26 1.513(4) . ?
C20 C21 1.405(4) . ?
C20 H20 0.9500 . ?
C17 H17 0.9500 . ?
C22 C21 1.390(4) . ?
C22 C23 1.438(4) . ?
C23 C24 1.422(4) . ?
C25 C26 1.555(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.398(4) . ?
C27 C32 1.395(4) . ?
C28 C29 1.393(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.375(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.378(4) . ?
C30 H30 0.9500 . ?
C2S C1S 1.509(8) . ?
C2S C3S 1.500(6) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C31 C32 1.391(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.397(4) . ?
C33 C34 1.399(4) . ?
C34 C35 1.386(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.389(4) . ?
C39 C44 1.408(4) . ?
C40 C41 1.389(4) . ?
C40 H40 0.9500 . ?
C3S C4S 1.509(6) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C41 C42 1.394(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.376(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.381(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.389(5) . ?
C45 C46 1.402(4) . ?
C46 C47 1.389(5) . ?
C46 H46 0.9500 . ?
O1S C1S 1.414(5) . ?
O1S C4S 1.421(5) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C47 C48 1.369(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.398(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.391(5) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C21 H21 0.9500 . ?
