#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:23:42 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288746 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/03/1570327.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_1570327
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
'C54 H51 Ge O P3, 2(C F3 O3 S), C Cl2, C H2 Cl2'
_chemical_formula_sum            'C58 H53 Cl4 F6 Ge O7 P3 S2'
_chemical_formula_weight         1347.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/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                 100.229(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   47.155(9)
_cell_length_b                   13.050(3)
_cell_length_c                   19.811(4)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.69
_cell_measurement_theta_min      2.18
_cell_volume                     11997(4)
_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 0.999
_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  0.2547
_diffrn_reflns_av_unetI/netI     0.1383
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            108030
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.398
_exptl_absorpt_coefficient_mu    0.908
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       needle
_exptl_crystal_F_000             5504
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         10600
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1761
_refine_ls_R_factor_gt           0.0992
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0600P)²+179.0883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1888
_refine_ls_wR_factor_ref         0.2198
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6257
_reflns_number_total             10600
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03717g2.cif
_cod_data_source_block           TRY_a_CCDC6
_cod_depositor_comments
'Adding full bibliography for 1570312--1570327.cif.'
_cod_original_cell_volume        11998(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1570327
_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.37938(2) 0.58428(7) 0.25488(4) 0.0203(2) Uani 1 1 d . . . . .
F1 F 0.23320(15) 1.1503(5) 0.5612(3) 0.076(2) Uani 1 1 d . . . . .
P1 P 0.35732(4) 0.55580(17) 0.35138(10) 0.0197(5) Uani 1 1 d . . . . .
C1 C 0.34840(15) 0.5183(6) 0.1947(4) 0.0173(17) Uani 1 1 d . . . . .
Cl1 Cl 0.5750(2) -0.0654(9) 0.4404(6) 0.125(2) Uani 0.510(8) 1 d D U P A 1
Cl2 Cl 0.5688(3) 0.0491(8) 0.3144(5) 0.124(2) Uani 0.510(8) 1 d D U P A 1
Cl1' Cl 0.5811(3) -0.0252(10) 0.4223(6) 0.125(2) Uani 0.490(8) 1 d D U P A 2
Cl2' Cl 0.5486(3) 0.0604(8) 0.2965(5) 0.124(2) Uani 0.490(8) 1 d D U P A 2
S1 S 0.26467(5) 0.98549(17) 0.56752(11) 0.0294(5) Uani 1 1 d . . . . .
O1 O 0.36278(11) 0.7211(4) 0.2475(2) 0.0237(13) Uani 1 1 d . . . . .
C2 C 0.41629(15) 0.6222(6) 0.2327(4) 0.0170(17) Uani 1 1 d . . . . .
F2 F 0.27052(12) 1.1663(4) 0.5157(3) 0.0477(14) Uani 1 1 d . . . . .
O2 O 0.28077(15) 1.0231(5) 0.6304(3) 0.0526(19) Uani 1 1 d . . . . .
P2 P 0.40343(4) 0.39223(17) 0.26444(10) 0.0226(5) Uani 1 1 d . . . . .
S2 S 0.55452(5) 0.2718(2) 0.54031(12) 0.0392(6) Uani 1 1 d . . . . .
C3 C 0.34573(17) 0.4993(6) 0.1252(4) 0.0248(19) Uani 1 1 d . . . . .
H3 H 0.360095 0.524933 0.101494 0.030 Uiso 1 1 calc R U . . .
P3 P 0.34447(5) 0.79254(18) 0.19615(11) 0.0278(6) Uani 1 1 d . . . . .
C5 C 0.30231(17) 0.4033(6) 0.1214(4) 0.0234(19) Uani 1 1 d . . . . .
C12 C 0.27678(16) 0.3338(6) 0.0997(4) 0.0234(13) Uani 1 1 d . . . . .
H12A H 0.282997 0.267509 0.082822 0.028 Uiso 1 1 calc R U . . .
H12B H 0.262673 0.365948 0.062848 0.028 Uiso 1 1 calc R U . . .
C4 C 0.32226(18) 0.4430(7) 0.0878(4) 0.030(2) Uani 1 1 d . . . . .
H4 H 0.320664 0.433382 0.039740 0.036 Uiso 1 1 calc R U . . .
O4 O 0.28141(14) 0.9465(5) 0.5196(3) 0.0487(18) Uani 1 1 d . . . . .
F4 F 0.53723(16) 0.1422(5) 0.6259(4) 0.087(2) Uani 1 1 d . . . . .
O7 O 0.57181(13) 0.2553(5) 0.4886(3) 0.0459(18) Uani 1 1 d . . . . .
C7 C 0.28421(18) 0.3828(7) 0.2909(4) 0.035(2) Uani 1 1 d . . . . .
H7 H 0.269609 0.352696 0.311848 0.042 Uiso 1 1 calc R U . . .
C6 C 0.28327(17) 0.3730(6) 0.2210(4) 0.025(2) Uani 1 1 d . . . . .
C8 C 0.30689(17) 0.4375(7) 0.3307(4) 0.031(2) Uani 1 1 d . . . . .
H8 H 0.307543 0.442184 0.378786 0.037 Uiso 1 1 calc R U . . .
C9 C 0.32803(16) 0.4842(6) 0.3027(4) 0.0222(19) Uani 1 1 d . . . . .
O5 O 0.56880(14) 0.3238(5) 0.6004(3) 0.0448(17) Uani 1 1 d . . . . .
F3 F 0.23466(12) 1.0847(5) 0.4635(3) 0.0645(18) Uani 1 1 d . . . . .
O3 O 0.23961(13) 0.9269(5) 0.5733(3) 0.0478(18) Uani 1 1 d . . . . .
F5 F 0.57571(14) 0.0985(5) 0.5910(4) 0.075(2) Uani 1 1 d . . . . .
F6 F 0.53520(14) 0.0838(5) 0.5255(4) 0.079(2) Uani 1 1 d . . . . .
O6 O 0.52574(14) 0.3044(6) 0.5157(3) 0.060(2) Uani 1 1 d . . . . .
C10 C 0.32769(16) 0.4775(6) 0.2305(4) 0.0181(17) Uani 1 1 d . . . . .
C11 C 0.30490(16) 0.4213(6) 0.1927(4) 0.0234(13) Uani 1 1 d . . . . .
C14 C 0.42425(17) 0.7213(7) 0.2304(4) 0.026(2) Uani 1 1 d . . . . .
H14 H 0.412931 0.772026 0.247527 0.031 Uiso 1 1 calc R U . . .
C13 C 0.26335(19) 0.3176(8) 0.1652(4) 0.039(2) Uani 1 1 d . . . . .
H13A H 0.243695 0.346950 0.158941 0.047 Uiso 1 1 calc R U . . .
H13B H 0.262352 0.243830 0.176022 0.047 Uiso 1 1 calc R U . . .
C16 C 0.46528(17) 0.6790(7) 0.1800(4) 0.028(2) Uani 1 1 d . . . . .
C15 C 0.44880(18) 0.7529(7) 0.2036(4) 0.032(2) Uani 1 1 d . . . . .
H15 H 0.453707 0.823329 0.202020 0.038 Uiso 1 1 calc R U . . .
C18 C 0.47430(19) 0.4089(9) 0.1676(5) 0.042(3) Uani 1 1 d . . . . .
H18 H 0.487031 0.362492 0.151217 0.050 Uiso 1 1 calc R U . . .
C17 C 0.47772(17) 0.5102(8) 0.1628(4) 0.032(2) Uani 1 1 d . . . . .
C19 C 0.45119(19) 0.3729(7) 0.1978(4) 0.036(2) Uani 1 1 d . . . . .
H19 H 0.449185 0.301079 0.203326 0.043 Uiso 1 1 calc R U . . .
C1S C 0.5584(4) 0.0620(16) 0.3902(11) 0.149(7) Uani 1 1 d . U . . .
C20 C 0.43142(17) 0.4370(7) 0.2197(4) 0.026(2) Uani 1 1 d . . . . .
C29 C 0.3102(2) 0.7703(8) 0.4325(4) 0.038(2) Uani 1 1 d . . . . .
H29 H 0.291908 0.774807 0.446342 0.045 Uiso 1 1 calc R U . . .
C21 C 0.43417(16) 0.5425(7) 0.2130(4) 0.0251(14) Uani 1 1 d . . . . .
C22 C 0.45807(16) 0.5768(7) 0.1857(4) 0.0251(14) Uani 1 1 d . . . . .
C23 C 0.49146(18) 0.6863(8) 0.1467(4) 0.040(3) Uani 1 1 d . . . . .
H23A H 0.507138 0.723957 0.176374 0.048 Uiso 1 1 calc R U . . .
H23B H 0.486810 0.721789 0.101906 0.048 Uiso 1 1 calc R U . . .
C24 C 0.50024(18) 0.5749(8) 0.1371(4) 0.043(3) Uani 1 1 d . . . . .
H24A H 0.500468 0.560421 0.088154 0.052 Uiso 1 1 calc R U . . .
H24B H 0.519632 0.560923 0.163974 0.052 Uiso 1 1 calc R U . . .
C25 C 0.34541(16) 0.6724(7) 0.3861(4) 0.023(2) Uani 1 1 d . . . . .
C26 C 0.36362(17) 0.7566(6) 0.3947(4) 0.024(2) Uani 1 1 d . . . . .
H26 H 0.382056 0.753206 0.381783 0.029 Uiso 1 1 calc R U . . .
C27 C 0.3546(2) 0.8458(7) 0.4224(4) 0.035(2) Uani 1 1 d . . . . .
H27 H 0.367114 0.903267 0.428925 0.042 Uiso 1 1 calc R U . . .
C30 C 0.31823(18) 0.6779(7) 0.4043(4) 0.028(2) Uani 1 1 d . . . . .
H30 H 0.305489 0.620952 0.397823 0.034 Uiso 1 1 calc R U . . .
C2S C 0.2905(2) 1.1015(9) 0.3689(5) 0.065(3) Uani 1 1 d . . . . .
H2SA H 0.287456 1.048250 0.402497 0.078 Uiso 1 1 calc R U . . .
H2SB H 0.279476 1.163168 0.377537 0.078 Uiso 1 1 calc R U . . .
C31 C 0.37502(16) 0.4807(6) 0.4224(4) 0.0215(19) Uani 1 1 d . . . . .
C32 C 0.37216(18) 0.3761(7) 0.4241(4) 0.028(2) Uani 1 1 d . . . . .
H32 H 0.359830 0.342129 0.387865 0.034 Uiso 1 1 calc R U . . .
C34 C 0.40523(18) 0.3695(7) 0.5307(4) 0.033(2) Uani 1 1 d . . . . .
H34 H 0.415724 0.330899 0.567547 0.039 Uiso 1 1 calc R U . . .
C33 C 0.38689(18) 0.3200(7) 0.4776(4) 0.031(2) Uani 1 1 d . . . . .
H33 H 0.384613 0.247744 0.478519 0.037 Uiso 1 1 calc R U . . .
C35 C 0.40800(17) 0.4725(8) 0.5294(4) 0.031(2) Uani 1 1 d . . . . .
H35 H 0.420570 0.505671 0.565624 0.037 Uiso 1 1 calc R U . . .
C36 C 0.39284(17) 0.5311(7) 0.4763(4) 0.027(2) Uani 1 1 d . . . . .
H36 H 0.394552 0.603607 0.476532 0.032 Uiso 1 1 calc R U . . .
C37 C 0.38182(17) 0.2993(6) 0.2097(4) 0.0213(19) Uani 1 1 d . . . . .
C38 C 0.35882(18) 0.2530(6) 0.2318(4) 0.029(2) Uani 1 1 d . . . . .
H38 H 0.355639 0.265476 0.277102 0.035 Uiso 1 1 calc R U . . .
C39 C 0.34048(18) 0.1893(7) 0.1898(5) 0.034(2) Uani 1 1 d . . . . .
H39 H 0.324917 0.157591 0.206375 0.041 Uiso 1 1 calc R U . . .
C40 C 0.3445(2) 0.1711(7) 0.1239(5) 0.040(2) Uani 1 1 d . . . . .
H40 H 0.331434 0.128214 0.094524 0.048 Uiso 1 1 calc R U . . .
Cl3S Cl 0.27814(6) 1.0571(2) 0.28637(15) 0.0612(8) Uani 1 1 d . . . . .
C41 C 0.3673(2) 0.2149(7) 0.1008(5) 0.045(3) Uani 1 1 d . . . . .
H41 H 0.370402 0.201256 0.055518 0.054 Uiso 1 1 calc R U . . .
C42 C 0.3861(2) 0.2796(7) 0.1434(4) 0.036(2) Uani 1 1 d . . . . .
H42 H 0.401850 0.310268 0.127042 0.043 Uiso 1 1 calc R U . . .
C43 C 0.42397(16) 0.3220(7) 0.3354(4) 0.025(2) Uani 1 1 d . . . . .
C44 C 0.44205(17) 0.3785(7) 0.3847(4) 0.032(2) Uani 1 1 d . . . . .
H44 H 0.441757 0.451258 0.382406 0.038 Uiso 1 1 calc R U . . .
C45 C 0.4604(2) 0.3301(9) 0.4370(5) 0.045(3) Uani 1 1 d . . . . .
H45 H 0.472928 0.369275 0.470088 0.054 Uiso 1 1 calc R U . . .
C46 C 0.4606(2) 0.2267(10) 0.4409(5) 0.059(3) Uani 1 1 d . . . . .
H46 H 0.473577 0.193525 0.476334 0.071 Uiso 1 1 calc R U . . .
C47 C 0.4422(3) 0.1686(9) 0.3939(6) 0.065(4) Uani 1 1 d . . . . .
H47 H 0.441923 0.096133 0.398079 0.078 Uiso 1 1 calc R U . . .
C48 C 0.4239(2) 0.2175(8) 0.3404(5) 0.046(3) Uani 1 1 d . . . . .
H48 H 0.411479 0.178067 0.307337 0.055 Uiso 1 1 calc R U . . .
C51 C 0.3606(2) 0.8083(7) 0.1215(4) 0.041(2) Uani 1 1 d . . . . .
H51A H 0.380993 0.828368 0.136459 0.050 Uiso 1 1 calc R U . . .
H51B H 0.360438 0.741203 0.098126 0.050 Uiso 1 1 calc R U . . .
C52 C 0.3462(2) 0.8870(9) 0.0698(5) 0.058(3) Uani 1 1 d . . . . .
H52A H 0.356490 0.890360 0.031043 0.087 Uiso 1 1 calc R U . . .
H52B H 0.346670 0.954370 0.091841 0.087 Uiso 1 1 calc R U . . .
H52C H 0.326131 0.866930 0.053282 0.087 Uiso 1 1 calc R U . . .
C53 C 0.3430(2) 0.9137(7) 0.2370(5) 0.044(3) Uani 1 1 d . . . . .
H53A H 0.331184 0.960941 0.204413 0.053 Uiso 1 1 calc R U . . .
H53B H 0.333119 0.904805 0.276743 0.053 Uiso 1 1 calc R U . . .
C54 C 0.3719(2) 0.9626(8) 0.2616(5) 0.056(3) Uani 1 1 d . . . . .
H54A H 0.384004 0.915875 0.293131 0.084 Uiso 1 1 calc R U . . .
H54B H 0.369283 1.026745 0.285455 0.084 Uiso 1 1 calc R U . . .
H54C H 0.381265 0.976983 0.222233 0.084 Uiso 1 1 calc R U . . .
C55 C 0.24973(19) 1.1011(8) 0.5254(4) 0.036(2) Uani 1 1 d . . . . .
C56 C 0.5505(2) 0.1450(9) 0.5724(6) 0.050(3) Uani 1 1 d . . . . .
C50 C 0.2906(2) 0.7355(9) 0.2236(5) 0.051(3) Uani 1 1 d . . . . .
H50A H 0.271242 0.711916 0.203028 0.077 Uiso 1 1 calc R U . . .
H50B H 0.289163 0.801913 0.245937 0.077 Uiso 1 1 calc R U . . .
H50C H 0.299548 0.685521 0.257733 0.077 Uiso 1 1 calc R U . . .
Cl4S Cl 0.32781(8) 1.1321(3) 0.37990(15) 0.0816(11) Uani 1 1 d . . . . .
C49 C 0.30891(18) 0.7469(7) 0.1678(5) 0.038(2) Uani 1 1 d . . . . .
H49A H 0.298963 0.794438 0.132373 0.046 Uiso 1 1 calc R U . . .
H49B H 0.310050 0.679370 0.145677 0.046 Uiso 1 1 calc R U . . .
C28 C 0.3279(2) 0.8529(7) 0.4404(4) 0.033(2) Uani 1 1 d . . . . .
H28 H 0.321908 0.915231 0.458340 0.040 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'
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
C1 Ge1 C2 126.2(3) . . ?
C1 Ge1 O1 96.5(3) . . ?
C2 Ge1 O1 96.6(3) . . ?
C1 Ge1 P1 92.1(2) . . ?
C2 Ge1 P1 140.1(2) . . ?
O1 Ge1 P1 88.64(16) . . ?
C1 Ge1 P2 83.8(2) . . ?
C2 Ge1 P2 82.6(2) . . ?
O1 Ge1 P2 179.18(17) . . ?
P1 Ge1 P2 92.09(7) . . ?
C31 P1 C9 110.0(4) . . ?
C31 P1 C25 107.2(4) . . ?
C9 P1 C25 112.5(4) . . ?
C31 P1 Ge1 120.7(3) . . ?
C9 P1 Ge1 93.1(3) . . ?
C25 P1 Ge1 112.8(3) . . ?
C3 C1 C10 119.1(7) . . ?
C3 C1 Ge1 128.6(6) . . ?
C10 C1 Ge1 112.1(5) . . ?
O2 S1 O3 115.7(4) . . ?
O2 S1 O4 115.5(4) . . ?
O3 S1 O4 115.1(4) . . ?
O2 S1 C55 102.7(4) . . ?
O3 S1 C55 103.0(4) . . ?
O4 S1 C55 101.9(4) . . ?
P3 O1 Ge1 141.5(3) . . ?
C14 C2 C21 120.3(7) . . ?
C14 C2 Ge1 121.3(6) . . ?
C21 C2 Ge1 118.2(6) . . ?
C43 P2 C20 102.0(4) . . ?
C43 P2 C37 107.0(4) . . ?
C20 P2 C37 107.7(4) . . ?
C43 P2 Ge1 132.4(3) . . ?
C20 P2 Ge1 90.0(3) . . ?
C37 P2 Ge1 112.8(3) . . ?
O6 S2 O5 115.0(4) . . ?
O6 S2 O7 115.4(4) . . ?
O5 S2 O7 115.0(4) . . ?
O6 S2 C56 104.0(5) . . ?
O5 S2 C56 101.9(5) . . ?
O7 S2 C56 102.9(4) . . ?
C1 C3 C4 122.4(7) . . ?
C1 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
O1 P3 C49 113.3(4) . . ?
O1 P3 C53 107.6(4) . . ?
C49 P3 C53 109.3(4) . . ?
O1 P3 C51 110.3(4) . . ?
C49 P3 C51 107.0(5) . . ?
C53 P3 C51 109.2(5) . . ?
C4 C5 C11 119.0(7) . . ?
C4 C5 C12 133.1(7) . . ?
C11 C5 C12 107.9(7) . . ?
C5 C12 C13 105.5(6) . . ?
C5 C12 H12A 110.6 . . ?
C13 C12 H12A 110.6 . . ?
C5 C12 H12B 110.6 . . ?
C13 C12 H12B 110.6 . . ?
H12A C12 H12B 108.8 . . ?
C5 C4 C3 119.3(7) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C6 C7 C8 119.6(7) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C6 C11 117.6(7) . . ?
C7 C6 C13 133.3(8) . . ?
C11 C6 C13 109.1(7) . . ?
C9 C8 C7 122.4(7) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C8 C9 C10 119.9(7) . . ?
C8 C9 P1 124.1(6) . . ?
C10 C9 P1 116.0(6) . . ?
C11 C10 C1 117.5(7) . . ?
C11 C10 C9 115.9(7) . . ?
C1 C10 C9 126.5(7) . . ?
C6 C11 C10 124.5(7) . . ?
C6 C11 C5 112.6(7) . . ?
C10 C11 C5 122.8(7) . . ?
C2 C14 C15 122.8(8) . . ?
C2 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C6 C13 C12 104.8(7) . . ?
C6 C13 H13A 110.8 . . ?
C12 C13 H13A 110.8 . . ?
C6 C13 H13B 110.8 . . ?
C12 C13 H13B 110.8 . . ?
H13A C13 H13B 108.9 . . ?
C15 C16 C22 119.2(8) . . ?
C15 C16 C23 131.6(9) . . ?
C22 C16 C23 109.2(8) . . ?
C16 C15 C14 118.2(8) . . ?
C16 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
C17 C18 C19 118.1(9) . . ?
C17 C18 H18 120.9 . . ?
C19 C18 H18 120.9 . . ?
C18 C17 C22 119.6(8) . . ?
C18 C17 C24 132.6(9) . . ?
C22 C17 C24 107.8(8) . . ?
C20 C19 C18 123.1(9) . . ?
C20 C19 H19 118.4 . . ?
C18 C19 H19 118.4 . . ?
Cl1' C1S Cl2' 114.9(13) . . ?
Cl2 C1S Cl1 102.1(12) . . ?
C19 C20 C21 119.4(8) . . ?
C19 C20 P2 123.4(7) . . ?
C21 C20 P2 117.0(6) . . ?
C28 C29 C30 121.4(8) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C20 C21 C22 116.5(8) . . ?
C20 C21 C2 128.5(7) . . ?
C22 C21 C2 115.0(8) . . ?
C16 C22 C17 112.6(8) . . ?
C16 C22 C21 124.2(8) . . ?
C17 C22 C21 123.2(8) . . ?
C16 C23 C24 104.8(8) . . ?
C16 C23 H23A 110.8 . . ?
C24 C23 H23A 110.8 . . ?
C16 C23 H23B 110.8 . . ?
C24 C23 H23B 110.8 . . ?
H23A C23 H23B 108.9 . . ?
C17 C24 C23 105.5(7) . . ?
C17 C24 H24A 110.6 . . ?
C23 C24 H24A 110.6 . . ?
C17 C24 H24B 110.6 . . ?
C23 C24 H24B 110.6 . . ?
H24A C24 H24B 108.8 . . ?
C26 C25 C30 120.4(8) . . ?
C26 C25 P1 119.2(6) . . ?
C30 C25 P1 120.4(7) . . ?
C25 C26 C27 119.1(8) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C28 C27 C26 121.5(9) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C25 C30 C29 118.2(8) . . ?
C25 C30 H30 120.9 . . ?
C29 C30 H30 120.9 . . ?
Cl3S C2S Cl4S 110.5(6) . . ?
Cl3S C2S H2SA 109.6 . . ?
Cl4S C2S H2SA 109.6 . . ?
Cl3S C2S H2SB 109.6 . . ?
Cl4S C2S H2SB 109.6 . . ?
H2SA C2S H2SB 108.1 . . ?
C32 C31 C36 119.7(7) . . ?
C32 C31 P1 122.0(6) . . ?
C36 C31 P1 118.3(6) . . ?
C33 C32 C31 120.8(8) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C35 C34 C33 119.6(8) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C32 C33 C34 119.8(8) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C34 C35 C36 121.5(8) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C35 C36 C31 118.5(8) . . ?
C35 C36 H36 120.8 . . ?
C31 C36 H36 120.8 . . ?
C38 C37 C42 118.3(8) . . ?
C38 C37 P2 119.6(6) . . ?
C42 C37 P2 121.9(7) . . ?
C39 C38 C37 121.4(8) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C40 120.3(9) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C41 C40 C39 119.7(8) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C42 120.2(9) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C37 C42 C41 120.2(9) . . ?
C37 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C48 C43 C44 119.2(8) . . ?
C48 C43 P2 123.7(7) . . ?
C44 C43 P2 117.0(7) . . ?
C45 C44 C43 120.6(9) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C46 C45 C44 119.8(9) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C47 120.8(9) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C46 C47 C48 119.4(10) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 H47 120.3 . . ?
C43 C48 C47 120.2(9) . . ?
C43 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C52 C51 P3 115.4(7) . . ?
C52 C51 H51A 108.4 . . ?
P3 C51 H51A 108.4 . . ?
C52 C51 H51B 108.4 . . ?
P3 C51 H51B 108.4 . . ?
H51A C51 H51B 107.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 P3 114.6(7) . . ?
C54 C53 H53A 108.6 . . ?
P3 C53 H53A 108.6 . . ?
C54 C53 H53B 108.6 . . ?
P3 C53 H53B 108.6 . . ?
H53A C53 H53B 107.6 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
F1 C55 F3 107.9(8) . . ?
F1 C55 F2 106.8(8) . . ?
F3 C55 F2 104.9(7) . . ?
F1 C55 S1 112.3(6) . . ?
F3 C55 S1 113.2(7) . . ?
F2 C55 S1 111.2(6) . . ?
F4 C56 F5 107.0(9) . . ?
F4 C56 F6 105.5(9) . . ?
F5 C56 F6 105.5(9) . . ?
F4 C56 S2 113.8(8) . . ?
F5 C56 S2 112.0(7) . . ?
F6 C56 S2 112.5(8) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C50 C49 P3 115.3(7) . . ?
C50 C49 H49A 108.4 . . ?
P3 C49 H49A 108.4 . . ?
C50 C49 H49B 108.4 . . ?
P3 C49 H49B 108.4 . . ?
H49A C49 H49B 107.5 . . ?
C29 C28 C27 119.4(8) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
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
Ge1 C1 1.918(7) . ?
Ge1 C2 1.934(7) . ?
Ge1 O1 1.944(5) . ?
Ge1 P1 2.363(2) . ?
Ge1 P2 2.744(2) . ?
F1 C55 1.311(10) . ?
P1 C31 1.794(8) . ?
P1 C9 1.799(8) . ?
P1 C25 1.801(9) . ?
C1 C3 1.384(10) . ?
C1 C10 1.409(10) . ?
Cl1 C1S 2.02(2) . ?
Cl2 C1S 1.67(2) . ?
Cl1' C1S 1.61(2) . ?
Cl2' C1S 1.83(2) . ?
S1 O2 1.426(6) . ?
S1 O3 1.429(6) . ?
S1 O4 1.432(6) . ?
S1 C55 1.806(10) . ?
O1 P3 1.529(5) . ?
C2 C14 1.349(11) . ?
C2 C21 1.436(11) . ?
F2 C55 1.337(10) . ?
P2 C43 1.808(8) . ?
P2 C20 1.812(8) . ?
P2 C37 1.814(8) . ?
S2 O6 1.423(7) . ?
S2 O5 1.431(6) . ?
S2 O7 1.434(6) . ?
S2 C56 1.795(12) . ?
C3 C4 1.422(11) . ?
C3 H3 0.9500 . ?
P3 C49 1.774(9) . ?
P3 C53 1.783(10) . ?
P3 C51 1.790(9) . ?
C5 C4 1.348(11) . ?
C5 C11 1.417(10) . ?
C5 C12 1.508(11) . ?
C12 C13 1.555(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C4 H4 0.9500 . ?
F4 C56 1.324(11) . ?
C7 C6 1.383(11) . ?
C7 C8 1.406(11) . ?
C7 H7 0.9500 . ?
C6 C11 1.398(11) . ?
C6 C13 1.503(11) . ?
C8 C9 1.367(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.430(10) . ?
F3 C55 1.321(10) . ?
F5 C56 1.327(11) . ?
F6 C56 1.336(12) . ?
C10 C11 1.403(10) . ?
C14 C15 1.418(11) . ?
C14 H14 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C16 C15 1.371(12) . ?
C16 C22 1.386(12) . ?
C16 C23 1.503(11) . ?
C15 H15 0.9500 . ?
C18 C17 1.337(13) . ?
C18 C19 1.414(12) . ?
C18 H18 0.9500 . ?
C17 C22 1.404(12) . ?
C17 C24 1.514(12) . ?
C19 C20 1.378(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(12) . ?
C29 C28 1.357(13) . ?
C29 C30 1.410(12) . ?
C29 H29 0.9500 . ?
C21 C22 1.408(11) . ?
C23 C24 1.532(13) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.386(11) . ?
C25 C30 1.393(11) . ?
C26 C27 1.386(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.369(12) . ?
C27 H27 0.9500 . ?
C30 H30 0.9500 . ?
C2S Cl3S 1.735(12) . ?
C2S Cl4S 1.779(12) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C31 C32 1.373(11) . ?
C31 C36 1.400(11) . ?
C32 C33 1.370(11) . ?
C32 H32 0.9500 . ?
C34 C35 1.351(12) . ?
C34 C33 1.396(12) . ?
C34 H34 0.9500 . ?
C33 H33 0.9500 . ?
C35 C36 1.392(11) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.379(11) . ?
C37 C42 1.388(11) . ?
C38 C39 1.369(12) . ?
C38 H38 0.9500 . ?
C39 C40 1.372(12) . ?
C39 H39 0.9500 . ?
C40 C41 1.370(13) . ?
C40 H40 0.9500 . ?
C41 C42 1.394(12) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.368(12) . ?
C43 C44 1.389(11) . ?
C44 C45 1.380(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.351(14) . ?
C45 H45 0.9500 . ?
C46 C47 1.380(15) . ?
C46 H46 0.9500 . ?
C47 C48 1.396(13) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C51 C52 1.523(12) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.506(13) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C50 C49 1.527(12) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C28 H28 0.9500 . ?
