#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:23:42 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288746 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/03/1570315.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_1570315
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         'C36 H44 F1 Ge P2, C F3 S O3, C4 H8 O'
_chemical_formula_sum            'C41 H52 F4 Ge O4 P2 S'
_chemical_formula_weight         851.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-12-02 deposited with the CCDC.	2023-11-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.688(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3764(16)
_cell_length_b                   9.2749(9)
_cell_length_c                   25.485(2)
_cell_measurement_reflns_used    9182
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.26
_cell_measurement_theta_min      3.90
_cell_volume                     3990.6(6)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury 2020.20'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            64684
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        65.545
_diffrn_reflns_theta_max         65.545
_diffrn_reflns_theta_min         3.570
_diffrn_source                   'micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.791
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.6128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (BRUKER, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.428
_exptl_crystal_size_mid          0.314
_exptl_crystal_size_min          0.254
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6821
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0307
_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)+(0.0355P)²+3.4524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0789
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5809
_reflns_number_total             6821
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03717g2.cif
_cod_data_source_block           f_pl
_cod_depositor_comments
'Adding full bibliography for 1570312--1570327.cif.'
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               1570315
_shelx_shelxl_version_number     2014/7
_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_min   0.381
_shelx_estimated_absorpt_t_max   0.537
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 -0.5000 0.53774(3) 0.2500 0.01495(9) Uani 1 2 d S T P . .
P1 P -0.45748(3) 0.55497(5) 0.35328(2) 0.01441(11) Uani 1 1 d . . . . .
F1 F -0.5000 0.73022(18) 0.2500 0.0194(3) Uani 1 2 d S T P . .
C1 C -0.39943(12) 0.4745(2) 0.23632(8) 0.0171(4) Uani 1 1 d . . . . .
C3 C -0.33716(13) 0.4180(2) 0.27516(8) 0.0206(4) Uani 1 1 d . . . . .
H3 H -0.3469 0.3897 0.3088 0.025 Uiso 1 1 calc R U . . .
C4 C -0.25977(13) 0.4002(3) 0.26721(9) 0.0239(5) Uani 1 1 d . . . . .
H4 H -0.2194 0.3565 0.2942 0.029 Uiso 1 1 calc R U . . .
C5 C -0.24426(13) 0.4472(2) 0.21986(9) 0.0228(5) Uani 1 1 d . . . . .
C6 C -0.28198(13) 0.5506(2) 0.13364(8) 0.0191(4) Uani 1 1 d . . . . .
C7 C -0.33730(13) 0.6081(2) 0.09112(8) 0.0193(4) Uani 1 1 d . . . . .
H7 H -0.3220 0.6427 0.0600 0.023 Uiso 1 1 calc R U . . .
C8 C -0.41741(13) 0.6150(2) 0.09441(8) 0.0182(4) Uani 1 1 d . . . . .
H8 H -0.4557 0.6513 0.0643 0.022 Uiso 1 1 calc R U . . .
C9 C -0.44227(12) 0.5710(2) 0.13980(8) 0.0154(4) Uani 1 1 d . . . . .
C10 C -0.30671(13) 0.5052(2) 0.17987(8) 0.0184(4) Uani 1 1 d . . . . .
C11 C -0.38474(12) 0.5169(2) 0.18551(8) 0.0159(4) Uani 1 1 d . . . . .
C12 C -0.16929(15) 0.4503(3) 0.19917(10) 0.0349(6) Uani 1 1 d . . . . .
H12A H -0.1495 0.3514 0.1959 0.042 Uiso 1 1 calc R U . . .
H12B H -0.1273 0.5065 0.2238 0.042 Uiso 1 1 calc R U . . .
C13 C -0.19385(13) 0.5238(3) 0.14289(9) 0.0241(5) Uani 1 1 d . . . . .
H13A H -0.1650 0.6157 0.1427 0.029 Uiso 1 1 calc R U . . .
H13B H -0.1825 0.4600 0.1145 0.029 Uiso 1 1 calc R U . . .
C14 C -0.41991(12) 0.3898(2) 0.39168(8) 0.0180(4) Uani 1 1 d . . . . .
H14 H -0.3634 0.3813 0.3926 0.022 Uiso 1 1 d R U . . .
C15 C -0.42852(13) 0.3941(2) 0.45024(8) 0.0212(4) Uani 1 1 d . . . . .
H15A H -0.4036 0.4818 0.4679 0.032 Uiso 1 1 calc R U . . .
H15B H -0.4026 0.3093 0.4697 0.032 Uiso 1 1 calc R U . . .
H15C H -0.4848 0.3937 0.4505 0.032 Uiso 1 1 calc R U . . .
C16 C -0.46201(14) 0.2571(2) 0.36239(8) 0.0222(4) Uani 1 1 d . . . . .
H16A H -0.5190 0.2643 0.3601 0.033 Uiso 1 1 calc R U . . .
H16B H -0.4410 0.1699 0.3824 0.033 Uiso 1 1 calc R U . . .
H16C H -0.4530 0.2524 0.3259 0.033 Uiso 1 1 calc R U . . .
C17 C -0.39437(13) 0.7022(2) 0.38803(8) 0.0194(4) Uani 1 1 d . . . . .
H17 H -0.3849 0.6857 0.4271 0.023 Uiso 1 1 d R U . . .
C18 C -0.43304(13) 0.8505(2) 0.37582(9) 0.0224(4) Uani 1 1 d . . . . .
H18A H -0.3952 0.9255 0.3923 0.034 Uiso 1 1 calc R U . . .
H18B H -0.4800 0.8559 0.3907 0.034 Uiso 1 1 calc R U . . .
H18C H -0.4486 0.8651 0.3367 0.034 Uiso 1 1 calc R U . . .
C19 C -0.31464(14) 0.6970(3) 0.37283(10) 0.0295(5) Uani 1 1 d . . . . .
H19A H -0.3224 0.7164 0.3341 0.044 Uiso 1 1 calc R U . . .
H19B H -0.2910 0.6013 0.3811 0.044 Uiso 1 1 calc R U . . .
H19C H -0.2793 0.7700 0.3935 0.044 Uiso 1 1 calc R U . . .
Ge1' Ge 0.0000 1.02907(4) 0.2500 0.01724(9) Uani 1 2 d S TU P . .
P1' P -0.02705(3) 1.02810(6) 0.34704(2) 0.01622(11) Uani 1 1 d . . . . .
F1' F 0.0000 1.2267(2) 0.2500 0.0248(4) Uani 1 2 d S TU P . .
C1' C -0.11136(13) 0.9712(2) 0.22882(8) 0.0187(4) Uani 1 1 d . . . . .
C3' C -0.14865(13) 0.9279(2) 0.17703(8) 0.0212(4) Uani 1 1 d . . . . .
H3' H -0.1167 0.9060 0.1526 0.025 Uiso 1 1 calc R U . . .
C4' C -0.23178(13) 0.9143(2) 0.15864(8) 0.0222(4) Uani 1 1 d . . . . .
H4' H -0.2547 0.8798 0.1233 0.027 Uiso 1 1 calc R U . . .
C5' C -0.27857(13) 0.9521(2) 0.19289(8) 0.0207(4) Uani 1 1 d . . . . .
C6' C -0.29689(13) 1.0320(2) 0.27636(8) 0.0189(4) Uani 1 1 d . . . . .
C7' C -0.26935(13) 1.0726(2) 0.32918(8) 0.0199(4) Uani 1 1 d . . . . .
H7' H -0.3053 1.0984 0.3505 0.024 Uiso 1 1 calc R U . . .
C8' C -0.18660(13) 1.0755(2) 0.35153(8) 0.0180(4) Uani 1 1 d . . . . .
H8' H -0.1677 1.1017 0.3884 0.022 Uiso 1 1 calc R U . . .
C9' C -0.13238(12) 1.0415(2) 0.32142(8) 0.0166(4) Uani 1 1 d . . . . .
C10' C -0.24186(13) 0.9959(2) 0.24568(8) 0.0179(4) Uani 1 1 d . . . . .
C11' C -0.15940(12) 1.0027(2) 0.26590(8) 0.0169(4) Uani 1 1 d . . . . .
C12' C -0.36732(13) 0.9542(3) 0.18640(9) 0.0242(5) Uani 1 1 d . . . . .
H12C H -0.3931 1.0150 0.1538 0.029 Uiso 1 1 d R U . . .
H12D H -0.3871 0.8550 0.1830 0.029 Uiso 1 1 d R U . . .
C13' C -0.37963(13) 1.0191(3) 0.23994(9) 0.0240(5) Uani 1 1 d . . . . .
H13C H -0.4012 1.1112 0.2352 0.029 Uiso 1 1 d R U . . .
H13D H -0.4132 0.9532 0.2564 0.029 Uiso 1 1 d R U . . .
C14' C -0.01267(13) 0.8541(2) 0.38415(8) 0.0207(4) Uani 1 1 d . . . . .
H14' H 0.0435 0.8475 0.4026 0.025 Uiso 1 1 d R U . . .
C15' C -0.03033(16) 0.7302(3) 0.34368(10) 0.0322(5) Uani 1 1 d . . . . .
H14D H -0.0860 0.7346 0.3239 0.048 Uiso 1 1 calc R U . . .
H14E H -0.0202 0.6382 0.3630 0.048 Uiso 1 1 calc R U . . .
H14F H 0.0038 0.7383 0.3182 0.048 Uiso 1 1 calc R U . . .
C16' C -0.06020(14) 0.8406(3) 0.42738(9) 0.0283(5) Uani 1 1 d . . . . .
H15D H -0.0486 0.9231 0.4520 0.042 Uiso 1 1 calc R U . . .
H15E H -0.0455 0.7511 0.4477 0.042 Uiso 1 1 calc R U . . .
H15F H -0.1169 0.8389 0.4100 0.042 Uiso 1 1 calc R U . . .
C17' C 0.00254(12) 1.1723(2) 0.39727(8) 0.0199(4) Uani 1 1 d . . . . .
H17' H -0.0278 1.1604 0.4249 0.024 Uiso 1 1 d R U . . .
C18' C -0.01661(14) 1.3217(2) 0.37168(10) 0.0279(5) Uani 1 1 d . . . . .
H17D H 0.0156 1.3386 0.3454 0.042 Uiso 1 1 calc R U . . .
H17E H -0.0047 1.3956 0.3999 0.042 Uiso 1 1 calc R U . . .
H17F H -0.0729 1.3262 0.3533 0.042 Uiso 1 1 calc R U . . .
C19' C 0.09063(13) 1.1597(3) 0.42501(9) 0.0267(5) Uani 1 1 d . . . . .
H18D H 0.1012 1.0643 0.4417 0.040 Uiso 1 1 calc R U . . .
H18E H 0.1048 1.2343 0.4529 0.040 Uiso 1 1 calc R U . . .
H18F H 0.1223 1.1726 0.3982 0.040 Uiso 1 1 calc R U . . .
S1 S -0.81236(3) 0.23107(6) 0.00572(2) 0.02075(12) Uani 1 1 d . . . . .
F2 F -0.78319(13) 0.50869(17) 0.00874(7) 0.0532(5) Uani 1 1 d . . . . .
F3 F -0.90687(12) 0.4547(2) -0.01538(9) 0.0619(5) Uani 1 1 d . . . . .
F4 F -0.84417(12) 0.43641(18) 0.06794(7) 0.0530(5) Uani 1 1 d . . . . .
O1 O -0.80645(11) 0.23215(19) -0.04980(6) 0.0321(4) Uani 1 1 d . . . . .
O2 O -0.87839(9) 0.15038(18) 0.01549(6) 0.0259(3) Uani 1 1 d . . . . .
O3 O -0.73879(10) 0.2109(2) 0.04521(7) 0.0349(4) Uani 1 1 d . . . . .
C20 C -0.83839(17) 0.4171(3) 0.01718(10) 0.0353(6) Uani 1 1 d . . . . .
O4 O -0.39480(14) 0.2624(2) 0.02781(10) 0.0537(6) Uani 1 1 d . . . . .
C21 C -0.31220(18) 0.2347(3) 0.05236(12) 0.0406(6) Uani 1 1 d . . . . .
H21A H -0.3036 0.2201 0.0918 0.049 Uiso 1 1 calc R U . . .
H21B H -0.2784 0.3153 0.0457 0.049 Uiso 1 1 calc R U . . .
C22 C -0.29467(15) 0.0986(3) 0.02485(10) 0.0323(5) Uani 1 1 d . . . . .
H22A H -0.2486 0.0468 0.0472 0.039 Uiso 1 1 calc R U . . .
H22B H -0.2845 0.1196 -0.0110 0.039 Uiso 1 1 calc R U . . .
C23 C -0.37107(14) 0.0122(3) 0.01962(10) 0.0297(5) Uani 1 1 d . . . . .
H23A H -0.3853 -0.0392 -0.0154 0.036 Uiso 1 1 calc R U . . .
H23B H -0.3656 -0.0588 0.0493 0.036 Uiso 1 1 calc R U . . .
C24 C -0.43284(16) 0.1258(3) 0.02315(11) 0.0358(6) Uani 1 1 d . . . . .
H24A H -0.4768 0.1229 -0.0096 0.043 Uiso 1 1 calc R U . . .
H24B H -0.4548 0.1077 0.0550 0.043 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 0.0181 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'
F F 0.0727 0.0534 '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'
O O 0.0492 0.0322 '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'
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
F1 Ge1 C1 107.49(6) . 2_455 ?
F1 Ge1 C1 107.49(6) . . ?
C1 Ge1 C1 145.02(12) 2_455 . ?
F1 Ge1 P1 86.427(13) . . ?
C1 Ge1 P1 83.57(6) 2_455 . ?
C1 Ge1 P1 98.59(6) . . ?
F1 Ge1 P1 86.427(13) . 2_455 ?
C1 Ge1 P1 98.59(6) 2_455 2_455 ?
C1 Ge1 P1 83.57(6) . 2_455 ?
P1 Ge1 P1 172.85(3) . 2_455 ?
C9 P1 C17 111.83(10) 2_455 . ?
C9 P1 C14 104.20(9) 2_455 . ?
C17 P1 C14 105.29(9) . . ?
C9 P1 Ge1 93.17(6) 2_455 . ?
C17 P1 Ge1 122.27(7) . . ?
C14 P1 Ge1 118.09(7) . . ?
C3 C1 C11 118.28(19) . . ?
C3 C1 Ge1 124.56(15) . . ?
C11 C1 Ge1 115.94(15) . . ?
C1 C3 C4 123.33(19) . . ?
C1 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C5 C4 C3 118.75(19) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C10 118.8(2) . . ?
C4 C5 C12 132.6(2) . . ?
C10 C5 C12 108.61(18) . . ?
C7 C6 C10 118.7(2) . . ?
C7 C6 C13 132.79(19) . . ?
C10 C6 C13 108.54(18) . . ?
C6 C7 C8 119.00(18) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C9 C8 C7 122.69(19) . . ?
C9 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
C8 C9 C11 119.02(19) . . ?
C8 C9 P1 127.28(16) . 2_455 ?
C11 C9 P1 113.37(15) . 2_455 ?
C11 C10 C5 123.65(19) . . ?
C11 C10 C6 123.79(19) . . ?
C5 C10 C6 112.6(2) . . ?
C10 C11 C1 117.06(18) . . ?
C10 C11 C9 116.70(18) . . ?
C1 C11 C9 126.24(19) . . ?
C5 C12 C13 104.98(18) . . ?
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 . . ?
C6 C13 C12 105.22(17) . . ?
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 . . ?
C16 C14 C15 110.42(17) . . ?
C16 C14 P1 109.81(14) . . ?
C15 C14 P1 112.92(14) . . ?
C16 C14 H14 107.9 . . ?
C15 C14 H14 107.8 . . ?
P1 C14 H14 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 110.98(18) . . ?
C19 C17 P1 109.14(15) . . ?
C18 C17 P1 112.70(14) . . ?
C19 C17 H17 108.0 . . ?
C18 C17 H17 107.9 . . ?
P1 C17 H17 108.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
F1' Ge1' C1' 105.92(6) . . ?
F1' Ge1' C1' 105.91(6) . 2 ?
C1' Ge1' C1' 148.17(12) . 2 ?
F1' Ge1' P1' 90.197(13) . 2 ?
C1' Ge1' P1' 97.18(6) . 2 ?
C1' Ge1' P1' 82.71(6) 2 2 ?
F1' Ge1' P1' 90.197(13) . . ?
C1' Ge1' P1' 82.71(6) . . ?
C1' Ge1' P1' 97.18(6) 2 . ?
P1' Ge1' P1' 179.61(3) 2 . ?
C9' P1' C17' 107.19(10) . . ?
C9' P1' C14' 104.37(10) . . ?
C17' P1' C14' 107.21(10) . . ?
C9' P1' Ge1' 92.96(7) . . ?
C17' P1' Ge1' 124.79(7) . . ?
C14' P1' Ge1' 116.77(7) . . ?
C3' C1' C11' 118.29(19) . . ?
C3' C1' Ge1' 123.48(16) . . ?
C11' C1' Ge1' 117.07(15) . . ?
C1' C3' C4' 123.5(2) . . ?
C1' C3' H3' 118.2 . . ?
C4' C3' H3' 118.2 . . ?
C5' C4' C3' 118.62(19) . . ?
C5' C4' H4' 120.7 . . ?
C3' C4' H4' 120.7 . . ?
C4' C5' C10' 118.7(2) . . ?
C4' C5' C12' 132.58(19) . . ?
C10' C5' C12' 108.73(19) . . ?
C7' C6' C10' 118.98(19) . . ?
C7' C6' C13' 132.9(2) . . ?
C10' C6' C13' 108.07(18) . . ?
C6' C7' C8' 119.07(19) . . ?
C6' C7' H7' 120.5 . . ?
C8' C7' H7' 120.5 . . ?
C9' C8' C7' 122.13(19) . . ?
C9' C8' H8' 118.9 . . ?
C7' C8' H8' 118.9 . . ?
C8' C9' C11' 119.95(19) . . ?
C8' C9' P1' 125.64(16) . . ?
C11' C9' P1' 114.25(15) . . ?
C11' C10' C5' 123.82(19) . . ?
C11' C10' C6' 123.52(19) . . ?
C5' C10' C6' 112.66(19) . . ?
C10' C11' C9' 116.27(19) . . ?
C10' C11' C1' 116.89(18) . . ?
C9' C11' C1' 126.83(19) . . ?
C5' C12' C13' 104.96(17) . . ?
C5' C12' H12C 109.7 . . ?
C13' C12' H12C 112.2 . . ?
C5' C12' H12D 109.0 . . ?
C13' C12' H12D 109.0 . . ?
H12C C12' H12D 111.8 . . ?
C6' C13' C12' 105.07(17) . . ?
C6' C13' H13C 107.5 . . ?
C12' C13' H13C 112.2 . . ?
C6' C13' H13D 110.6 . . ?
C12' C13' H13D 110.2 . . ?
H13C C13' H13D 111.1 . . ?
C15' C14' C16' 111.60(19) . . ?
C15' C14' P1' 109.19(14) . . ?
C16' C14' P1' 114.05(15) . . ?
C15' C14' H14' 107.2 . . ?
C16' C14' H14' 107.2 . . ?
P1' C14' H14' 107.3 . . ?
C14' C15' H14D 109.5 . . ?
C14' C15' H14E 109.5 . . ?
H14D C15' H14E 109.5 . . ?
C14' C15' H14F 109.5 . . ?
H14D C15' H14F 109.5 . . ?
H14E C15' H14F 109.5 . . ?
C14' C16' H15D 109.5 . . ?
C14' C16' H15E 109.5 . . ?
H15D C16' H15E 109.5 . . ?
C14' C16' H15F 109.5 . . ?
H15D C16' H15F 109.5 . . ?
H15E C16' H15F 109.5 . . ?
C19' C17' C18' 110.97(19) . . ?
C19' C17' P1' 110.50(15) . . ?
C18' C17' P1' 111.36(14) . . ?
C19' C17' H17' 108.0 . . ?
C18' C17' H17' 107.9 . . ?
P1' C17' H17' 108.0 . . ?
C17' C18' H17D 109.5 . . ?
C17' C18' H17E 109.5 . . ?
H17D C18' H17E 109.5 . . ?
C17' C18' H17F 109.5 . . ?
H17D C18' H17F 109.5 . . ?
H17E C18' H17F 109.5 . . ?
C17' C19' H18D 109.5 . . ?
C17' C19' H18E 109.5 . . ?
H18D C19' H18E 109.5 . . ?
C17' C19' H18F 109.5 . . ?
H18D C19' H18F 109.5 . . ?
H18E C19' H18F 109.5 . . ?
O3 S1 O2 115.06(10) . . ?
O3 S1 O1 115.40(11) . . ?
O2 S1 O1 114.69(10) . . ?
O3 S1 C20 102.92(12) . . ?
O2 S1 C20 103.06(11) . . ?
O1 S1 C20 103.20(11) . . ?
F3 C20 F4 108.0(2) . . ?
F3 C20 F2 107.7(2) . . ?
F4 C20 F2 107.0(2) . . ?
F3 C20 S1 111.61(19) . . ?
F4 C20 S1 111.15(18) . . ?
F2 C20 S1 111.15(19) . . ?
C24 O4 C21 105.8(2) . . ?
O4 C21 C22 103.7(2) . . ?
O4 C21 H21A 111.0 . . ?
C22 C21 H21A 111.0 . . ?
O4 C21 H21B 111.0 . . ?
C22 C21 H21B 111.0 . . ?
H21A C21 H21B 109.0 . . ?
C21 C22 C23 102.2(2) . . ?
C21 C22 H22A 111.3 . . ?
C23 C22 H22A 111.3 . . ?
C21 C22 H22B 111.3 . . ?
C23 C22 H22B 111.3 . . ?
H22A C22 H22B 109.2 . . ?
C24 C23 C22 104.0(2) . . ?
C24 C23 H23A 111.0 . . ?
C22 C23 H23A 111.0 . . ?
C24 C23 H23B 111.0 . . ?
C22 C23 H23B 111.0 . . ?
H23A C23 H23B 109.0 . . ?
O4 C24 C23 107.5(2) . . ?
O4 C24 H24A 110.2 . . ?
C23 C24 H24A 110.2 . . ?
O4 C24 H24B 110.2 . . ?
C23 C24 H24B 110.2 . . ?
H24A C24 H24B 108.5 . . ?
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 F1 1.7853(17) . ?
Ge1 C1 1.951(2) 2_455 ?
Ge1 C1 1.951(2) . ?
Ge1 P1 2.5649(5) . ?
Ge1 P1 2.5649(5) 2_455 ?
P1 C9 1.798(2) 2_455 ?
P1 C17 1.842(2) . ?
P1 C14 1.851(2) . ?
C1 C3 1.385(3) . ?
C1 C11 1.433(3) . ?
C3 C4 1.416(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.368(3) . ?
C4 H4 0.9500 . ?
C5 C10 1.408(3) . ?
C5 C12 1.517(3) . ?
C6 C7 1.375(3) . ?
C6 C10 1.410(3) . ?
C6 C13 1.514(3) . ?
C7 C8 1.416(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(3) . ?
C8 H8 0.9500 . ?
C9 C11 1.434(3) . ?
C9 P1 1.798(2) 2_455 ?
C10 C11 1.401(3) . ?
C12 C13 1.554(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C16 1.533(3) . ?
C14 C15 1.535(3) . ?
C14 H14 0.9794 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.525(3) . ?
C17 C18 1.530(3) . ?
C17 H17 0.9808 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
Ge1' F1' 1.833(2) . ?
Ge1' C1' 1.957(2) . ?
Ge1' C1' 1.957(2) 2 ?
Ge1' P1' 2.6243(5) 2 ?
Ge1' P1' 2.6243(5) . ?
P1' C9' 1.796(2) . ?
P1' C17' 1.839(2) . ?
P1' C14' 1.857(2) . ?
C1' C3' 1.385(3) . ?
C1' C11' 1.431(3) . ?
C3' C4' 1.415(3) . ?
C3' H3' 0.9500 . ?
C4' C5' 1.372(3) . ?
C4' H4' 0.9500 . ?
C5' C10' 1.406(3) . ?
C5' C12' 1.512(3) . ?
C6' C7' 1.370(3) . ?
C6' C10' 1.411(3) . ?
C6' C13' 1.520(3) . ?
C7' C8' 1.416(3) . ?
C7' H7' 0.9500 . ?
C8' C9' 1.385(3) . ?
C8' H8' 0.9500 . ?
C9' C11' 1.428(3) . ?
C10' C11' 1.405(3) . ?
C12' C13' 1.552(3) . ?
C12' H12C 1.0167 . ?
C12' H12D 0.9787 . ?
C13' H13C 0.9289 . ?
C13' H13D 1.0021 . ?
C14' C15' 1.526(3) . ?
C14' C16' 1.530(3) . ?
C14' H14' 0.9793 . ?
C15' H14D 0.9800 . ?
C15' H14E 0.9800 . ?
C15' H14F 0.9800 . ?
C16' H15D 0.9800 . ?
C16' H15E 0.9800 . ?
C16' H15F 0.9800 . ?
C17' C19' 1.531(3) . ?
C17' C18' 1.534(3) . ?
C17' H17' 0.9792 . ?
C18' H17D 0.9800 . ?
C18' H17E 0.9800 . ?
C18' H17F 0.9800 . ?
C19' H18D 0.9800 . ?
C19' H18E 0.9800 . ?
C19' H18F 0.9800 . ?
S1 O3 1.4400(17) . ?
S1 O2 1.4401(16) . ?
S1 O1 1.4427(16) . ?
S1 C20 1.825(3) . ?
F2 C20 1.336(3) . ?
F3 C20 1.326(3) . ?
F4 C20 1.333(3) . ?
O4 C24 1.420(3) . ?
O4 C21 1.447(4) . ?
C21 C22 1.510(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.529(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.522(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
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
C11 C1 C3 C4 0.1(3) . . . . ?
Ge1 C1 C3 C4 -166.73(17) . . . . ?
C1 C3 C4 C5 3.2(4) . . . . ?
C3 C4 C5 C10 -2.9(3) . . . . ?
C3 C4 C5 C12 177.4(3) . . . . ?
C10 C6 C7 C8 -2.3(3) . . . . ?
C13 C6 C7 C8 178.3(2) . . . . ?
C6 C7 C8 C9 2.5(3) . . . . ?
C7 C8 C9 C11 0.4(3) . . . . ?
C7 C8 C9 P1 -172.50(16) . . . 2_455 ?
C4 C5 C10 C11 -0.5(3) . . . . ?
C12 C5 C10 C11 179.2(2) . . . . ?
C4 C5 C10 C6 179.3(2) . . . . ?
C12 C5 C10 C6 -0.9(3) . . . . ?
C7 C6 C10 C11 -0.8(3) . . . . ?
C13 C6 C10 C11 178.7(2) . . . . ?
C7 C6 C10 C5 179.3(2) . . . . ?
C13 C6 C10 C5 -1.1(3) . . . . ?
C5 C10 C11 C1 3.7(3) . . . . ?
C6 C10 C11 C1 -176.1(2) . . . . ?
C5 C10 C11 C9 -176.6(2) . . . . ?
C6 C10 C11 C9 3.6(3) . . . . ?
C3 C1 C11 C10 -3.4(3) . . . . ?
Ge1 C1 C11 C10 164.57(15) . . . . ?
C3 C1 C11 C9 176.9(2) . . . . ?
Ge1 C1 C11 C9 -15.1(3) . . . . ?
C8 C9 C11 C10 -3.3(3) . . . . ?
P1 C9 C11 C10 170.53(15) 2_455 . . . ?
C8 C9 C11 C1 176.42(19) . . . . ?
P1 C9 C11 C1 -9.8(3) 2_455 . . . ?
C4 C5 C12 C13 -177.9(3) . . . . ?
C10 C5 C12 C13 2.5(3) . . . . ?
C7 C6 C13 C12 -177.9(2) . . . . ?
C10 C6 C13 C12 2.6(3) . . . . ?
C5 C12 C13 C6 -3.0(3) . . . . ?
C9 P1 C14 C16 68.74(16) 2_455 . . . ?
C17 P1 C14 C16 -173.43(14) . . . . ?
Ge1 P1 C14 C16 -32.78(17) . . . . ?
C9 P1 C14 C15 -54.97(17) 2_455 . . . ?
C17 P1 C14 C15 62.86(17) . . . . ?
Ge1 P1 C14 C15 -156.49(13) . . . . ?
C9 P1 C17 C19 -170.52(14) 2_455 . . . ?
C14 P1 C17 C19 76.93(16) . . . . ?
Ge1 P1 C17 C19 -61.65(16) . . . . ?
C9 P1 C17 C18 -46.74(18) 2_455 . . . ?
C14 P1 C17 C18 -159.29(15) . . . . ?
Ge1 P1 C17 C18 62.13(17) . . . . ?
C11' C1' C3' C4' 0.6(3) . . . . ?
Ge1' C1' C3' C4' -166.63(17) . . . . ?
C1' C3' C4' C5' 3.0(3) . . . . ?
C3' C4' C5' C10' -3.1(3) . . . . ?
C3' C4' C5' C12' 178.6(2) . . . . ?
C10' C6' C7' C8' -0.7(3) . . . . ?
C13' C6' C7' C8' -178.9(2) . . . . ?
C6' C7' C8' C9' 1.3(3) . . . . ?
C7' C8' C9' C11' 0.4(3) . . . . ?
C7' C8' C9' P1' -174.78(16) . . . . ?
C17' P1' C9' C8' -38.4(2) . . . . ?
C14' P1' C9' C8' 75.2(2) . . . . ?
Ge1' P1' C9' C8' -166.24(18) . . . . ?
C17' P1' C9' C11' 146.25(15) . . . . ?
C14' P1' C9' C11' -100.24(16) . . . . ?
Ge1' P1' C9' C11' 18.37(15) . . . . ?
C4' C5' C10' C11' -0.4(3) . . . . ?
C12' C5' C10' C11' 178.3(2) . . . . ?
C4' C5' C10' C6' 179.80(19) . . . . ?
C12' C5' C10' C6' -1.5(3) . . . . ?
C7' C6' C10' C11' -1.7(3) . . . . ?
C13' C6' C10' C11' 176.9(2) . . . . ?
C7' C6' C10' C5' 178.1(2) . . . . ?
C13' C6' C10' C5' -3.3(2) . . . . ?
C5' C10' C11' C9' -176.5(2) . . . . ?
C6' C10' C11' C9' 3.3(3) . . . . ?
C5' C10' C11' C1' 4.0(3) . . . . ?
C6' C10' C11' C1' -176.27(19) . . . . ?
C8' C9' C11' C10' -2.6(3) . . . . ?
P1' C9' C11' C10' 173.11(15) . . . . ?
C8' C9' C11' C1' 177.0(2) . . . . ?
P1' C9' C11' C1' -7.4(3) . . . . ?
C3' C1' C11' C10' -3.9(3) . . . . ?
Ge1' C1' C11' C10' 164.14(15) . . . . ?
C3' C1' C11' C9' 176.6(2) . . . . ?
Ge1' C1' C11' C9' -15.4(3) . . . . ?
C4' C5' C12' C13' -176.1(2) . . . . ?
C10' C5' C12' C13' 5.4(2) . . . . ?
C7' C6' C13' C12' -175.2(2) . . . . ?
C10' C6' C13' C12' 6.4(2) . . . . ?
C5' C12' C13' C6' -7.1(2) . . . . ?
C9' P1' C14' C15' 70.88(17) . . . . ?
C17' P1' C14' C15' -175.63(16) . . . . ?
Ge1' P1' C14' C15' -30.01(18) . . . . ?
C9' P1' C14' C16' -54.73(18) . . . . ?
C17' P1' C14' C16' 58.77(18) . . . . ?
Ge1' P1' C14' C16' -155.61(14) . . . . ?
C9' P1' C17' C19' 174.71(15) . . . . ?
C14' P1' C17' C19' 63.13(17) . . . . ?
Ge1' P1' C17' C19' -79.00(16) . . . . ?
C9' P1' C17' C18' -61.49(17) . . . . ?
C14' P1' C17' C18' -173.06(15) . . . . ?
Ge1' P1' C17' C18' 44.81(18) . . . . ?
O3 S1 C20 F3 -178.55(19) . . . . ?
O2 S1 C20 F3 -58.6(2) . . . . ?
O1 S1 C20 F3 61.1(2) . . . . ?
O3 S1 C20 F4 -57.9(2) . . . . ?
O2 S1 C20 F4 62.1(2) . . . . ?
O1 S1 C20 F4 -178.27(19) . . . . ?
O3 S1 C20 F2 61.2(2) . . . . ?
O2 S1 C20 F2 -178.85(18) . . . . ?
O1 S1 C20 F2 -59.2(2) . . . . ?
C24 O4 C21 C22 40.8(3) . . . . ?
O4 C21 C22 C23 -38.1(3) . . . . ?
C21 C22 C23 C24 21.8(3) . . . . ?
C21 O4 C24 C23 -26.5(3) . . . . ?
C22 C23 C24 O4 2.0(3) . . . . ?
