#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:23:42 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288746 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/03/1570318.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_1570318
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 C12 Ge P2, 2(C4 H8 O)'
_chemical_formula_sum            'C56 H52 Cl2 Ge O2 P2'
_chemical_formula_weight         962.40
_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                 102.393(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.1656(19)
_cell_length_b                   10.1752(9)
_cell_length_c                   20.7492(17)
_cell_measurement_reflns_used    9754
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.78
_cell_measurement_theta_min      3.29
_cell_volume                     4570.7(7)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            68036
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.830
_diffrn_reflns_theta_max         66.830
_diffrn_reflns_theta_min         2.041
_exptl_absorpt_coefficient_mu    2.985
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.3001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8073
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0379
_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)+(0.0472P)²+6.3843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1007
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7470
_reflns_number_total             8073
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc03717g2.cif
_cod_data_source_block           try_a
_cod_depositor_comments
'Adding full bibliography for 1570312--1570327.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1570318
_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
Ge1 Ge 0.75128(2) 0.57735(2) 0.25273(2) 0.01752(9) Uani 1 1 d . . . . .
C1 C 0.75382(10) 0.4287(2) 0.19227(11) 0.0188(4) Uani 1 1 d . . . . .
Cl1 Cl 0.68015(3) 0.70825(6) 0.19219(3) 0.02645(13) Uani 1 1 d . . . . .
P1 P 0.64356(3) 0.41525(6) 0.26933(3) 0.02019(13) Uani 1 1 d . . . . .
Cl2 Cl 0.82924(2) 0.70968(5) 0.24095(3) 0.02322(13) Uani 1 1 d . . . . .
C2 C 0.75089(10) 0.6234(2) 0.34499(10) 0.0171(4) Uani 1 1 d . . . . .
P2 P 0.85819(3) 0.42953(5) 0.32929(3) 0.01768(13) Uani 1 1 d . . . . .
C6 C 0.69587(12) 0.0948(2) 0.13237(12) 0.0274(5) Uani 1 1 d . . . . .
C5 C 0.77622(11) 0.2219(2) 0.10880(12) 0.0263(5) Uani 1 1 d . . . . .
C4 C 0.81245(11) 0.3314(3) 0.11549(12) 0.0270(5) Uani 1 1 d . . . . .
H4 H 0.844765 0.339352 0.092166 0.032 Uiso 1 1 calc R U . . .
C3 C 0.80095(11) 0.4333(2) 0.15801(12) 0.0240(5) Uani 1 1 d . . . . .
H3 H 0.826930 0.508560 0.163229 0.029 Uiso 1 1 calc R U . . .
C7 C 0.64655(12) 0.0737(2) 0.16083(13) 0.0301(6) Uani 1 1 d . . . . .
H7 H 0.623783 -0.005970 0.153710 0.036 Uiso 1 1 calc R U . . .
C9 C 0.66284(10) 0.2908(2) 0.21433(11) 0.0208(5) Uani 1 1 d . . . . .
C8 C 0.63038(11) 0.1740(2) 0.20121(12) 0.0267(5) Uani 1 1 d . . . . .
H8 H 0.595537 0.160650 0.220269 0.032 Uiso 1 1 calc R U . . .
C10 C 0.71377(10) 0.3168(2) 0.18438(11) 0.0192(4) Uani 1 1 d . . . . .
C11 C 0.72766(11) 0.2156(2) 0.14277(11) 0.0227(5) Uani 1 1 d . . . . .
C12 C 0.77747(13) 0.0953(3) 0.07055(14) 0.0351(6) Uani 1 1 d . . . . .
H12A H 0.818623 0.053222 0.082609 0.042 Uiso 1 1 calc R U . . .
H12B H 0.767573 0.112273 0.022448 0.042 Uiso 1 1 calc R U . . .
C8S C 0.5735(3) 0.7187(6) 0.5324(3) 0.107(2) Uani 1 1 d . . . . .
H8S1 H 0.616992 0.746406 0.547808 0.128 Uiso 1 1 calc R U . . .
H8S2 H 0.558204 0.683395 0.570428 0.128 Uiso 1 1 calc R U . . .
C7S C 0.5361(4) 0.8267(7) 0.5029(4) 0.136(2) Uani 1 1 d . U . . .
H7SA H 0.561789 0.893984 0.487150 0.163 Uiso 1 1 calc R U . . .
H7SB H 0.514917 0.867937 0.535195 0.163 Uiso 1 1 calc R U . . .
C14 C 0.70106(10) 0.6962(2) 0.35475(12) 0.0219(5) Uani 1 1 d . . . . .
H14 H 0.666351 0.704317 0.319072 0.026 Uiso 1 1 calc R U . . .
C13 C 0.72742(13) 0.0070(3) 0.09060(14) 0.0355(6) Uani 1 1 d . . . . .
H13A H 0.697525 -0.024411 0.051088 0.043 Uiso 1 1 calc R U . . .
H13B H 0.746512 -0.069991 0.116286 0.043 Uiso 1 1 calc R U . . .
C15 C 0.69882(11) 0.7593(2) 0.41504(12) 0.0235(5) Uani 1 1 d . . . . .
H15 H 0.662778 0.805057 0.420160 0.028 Uiso 1 1 calc R U . . .
C16 C 0.74963(11) 0.7530(2) 0.46568(11) 0.0230(5) Uani 1 1 d . . . . .
C17 C 0.84894(11) 0.6786(2) 0.51338(11) 0.0228(5) Uani 1 1 d . . . . .
C19 C 0.90294(11) 0.5267(2) 0.45836(11) 0.0226(5) Uani 1 1 d . . . . .
H19 H 0.938250 0.473090 0.459554 0.027 Uiso 1 1 calc R U . . .
C18 C 0.90032(11) 0.6044(2) 0.51419(11) 0.0250(5) Uani 1 1 d . . . . .
H18 H 0.933707 0.604798 0.551559 0.030 Uiso 1 1 calc R U . . .
C20 C 0.85629(10) 0.5254(2) 0.40200(11) 0.0189(4) Uani 1 1 d . . . . .
C1S C 0.96849(16) 0.4689(5) 0.1164(2) 0.0678(11) Uani 1 1 d . . . . .
H1SA H 0.951178 0.445665 0.155087 0.081 Uiso 1 1 calc R U . . .
H1SB H 0.961878 0.564120 0.107789 0.081 Uiso 1 1 calc R U . . .
O1S O 0.93822(10) 0.3969(3) 0.06112(12) 0.0663(8) Uani 1 1 d . . . . .
C21 C 0.80245(10) 0.6052(2) 0.39903(11) 0.0178(4) Uani 1 1 d . . . . .
C22 C 0.80023(10) 0.6761(2) 0.45713(11) 0.0195(4) Uani 1 1 d . . . . .
C23 C 0.76447(12) 0.8158(2) 0.53315(11) 0.0269(5) Uani 1 1 d . . . . .
H23A H 0.735685 0.784877 0.560374 0.032 Uiso 1 1 calc R U . . .
H23B H 0.761826 0.912763 0.529624 0.032 Uiso 1 1 calc R U . . .
C24 C 0.83160(12) 0.7715(3) 0.56343(12) 0.0304(6) Uani 1 1 d . . . . .
H24A H 0.859808 0.848049 0.570839 0.037 Uiso 1 1 calc R U . . .
H24B H 0.833628 0.726161 0.606061 0.037 Uiso 1 1 calc R U . . .
C25 C 0.55943(11) 0.4299(2) 0.24127(12) 0.0248(5) Uani 1 1 d . . . . .
C26 C 0.53630(12) 0.5158(3) 0.18987(13) 0.0318(6) Uani 1 1 d . . . . .
H26 H 0.563926 0.567819 0.171421 0.038 Uiso 1 1 calc R U . . .
C27 C 0.47315(13) 0.5261(3) 0.16527(15) 0.0381(6) Uani 1 1 d . . . . .
H27 H 0.457727 0.583631 0.129460 0.046 Uiso 1 1 calc R U . . .
C28 C 0.43259(12) 0.4526(3) 0.19290(16) 0.0399(7) Uani 1 1 d . . . . .
H28 H 0.389325 0.460798 0.176504 0.048 Uiso 1 1 calc R U . . .
C29 C 0.45473(12) 0.3682(3) 0.24368(16) 0.0427(7) Uani 1 1 d . . . . .
H29 H 0.426815 0.317643 0.262426 0.051 Uiso 1 1 calc R U . . .
C30 C 0.51799(12) 0.3563(3) 0.26801(15) 0.0372(6) Uani 1 1 d . . . . .
H30 H 0.533050 0.297185 0.303236 0.045 Uiso 1 1 calc R U . . .
C2S C 1.03439(15) 0.4399(4) 0.13033(17) 0.0516(8) Uani 1 1 d . . . . .
H2SA H 1.046112 0.383517 0.169912 0.062 Uiso 1 1 calc R U . . .
H2SB H 1.058985 0.521900 0.137637 0.062 Uiso 1 1 calc R U . . .
O2S O 0.56837(18) 0.6247(4) 0.4828(2) 0.1180(14) Uani 1 1 d . U . . .
C31 C 0.65107(11) 0.3316(2) 0.34844(12) 0.0249(5) Uani 1 1 d . . . . .
C32 C 0.62859(14) 0.3975(3) 0.39773(14) 0.0374(6) Uani 1 1 d . . . . .
H32 H 0.611939 0.483474 0.389644 0.045 Uiso 1 1 calc R U . . .
C33 C 0.63051(15) 0.3379(3) 0.45834(14) 0.0449(7) Uani 1 1 d . . . . .
H33 H 0.614300 0.382496 0.491130 0.054 Uiso 1 1 calc R U . . .
C34 C 0.65591(14) 0.2139(3) 0.47125(14) 0.0421(7) Uani 1 1 d . . . . .
H34 H 0.655997 0.172268 0.512249 0.051 Uiso 1 1 calc R U . . .
C35 C 0.68123(12) 0.1508(3) 0.42409(13) 0.0359(6) Uani 1 1 d . . . . .
H35 H 0.700420 0.067460 0.433491 0.043 Uiso 1 1 calc R U . . .
C36 C 0.67852(11) 0.2097(3) 0.36274(12) 0.0286(5) Uani 1 1 d . . . . .
H36 H 0.695694 0.165727 0.330480 0.034 Uiso 1 1 calc R U . . .
C37 C 0.84294(10) 0.2588(2) 0.34858(11) 0.0203(5) Uani 1 1 d . . . . .
C38 C 0.82628(10) 0.1744(2) 0.29461(12) 0.0233(5) Uani 1 1 d . . . . .
H38 H 0.825892 0.206470 0.251524 0.028 Uiso 1 1 calc R U . . .
C39 C 0.81023(12) 0.0442(3) 0.30284(14) 0.0305(5) Uani 1 1 d . . . . .
H39 H 0.798529 -0.011938 0.265683 0.037 Uiso 1 1 calc R U . . .
C40 C 0.81151(12) -0.0027(3) 0.36601(15) 0.0336(6) Uani 1 1 d . . . . .
H40 H 0.800670 -0.091432 0.372208 0.040 Uiso 1 1 calc R U . . .
C3S C 1.04453(13) 0.3684(3) 0.06910(14) 0.0386(6) Uani 1 1 d . . . . .
H3SA H 1.057838 0.430015 0.037934 0.046 Uiso 1 1 calc R U . . .
H3SB H 1.075873 0.298180 0.080891 0.046 Uiso 1 1 calc R U . . .
C41 C 0.82858(12) 0.0797(3) 0.41990(14) 0.0319(6) Uani 1 1 d . . . . .
H41 H 0.829884 0.046649 0.462992 0.038 Uiso 1 1 calc R U . . .
C42 C 0.84385(11) 0.2104(2) 0.41177(12) 0.0256(5) Uani 1 1 d . . . . .
H42 H 0.854857 0.266455 0.449052 0.031 Uiso 1 1 calc R U . . .
C43 C 0.93953(10) 0.4309(2) 0.32406(11) 0.0204(5) Uani 1 1 d . . . . .
C44 C 0.96986(11) 0.5515(2) 0.32560(12) 0.0260(5) Uani 1 1 d . . . . .
H44 H 0.948902 0.630077 0.332381 0.031 Uiso 1 1 calc R U . . .
C45 C 1.03037(12) 0.5579(3) 0.31730(13) 0.0299(5) Uani 1 1 d . . . . .
H45 H 1.050738 0.640378 0.319023 0.036 Uiso 1 1 calc R U . . .
C46 C 1.06093(11) 0.4441(3) 0.30653(12) 0.0291(5) Uani 1 1 d . . . . .
H46 H 1.102185 0.448513 0.300523 0.035 Uiso 1 1 calc R U . . .
C47 C 1.03132(11) 0.3238(3) 0.30451(12) 0.0298(5) Uani 1 1 d . . . . .
H47 H 1.052367 0.245757 0.297134 0.036 Uiso 1 1 calc R U . . .
C48 C 0.97092(11) 0.3168(2) 0.31324(12) 0.0253(5) Uani 1 1 d . . . . .
H48 H 0.950918 0.233936 0.311833 0.030 Uiso 1 1 calc R U . . .
C4S C 0.98174(15) 0.3115(3) 0.04002(15) 0.0464(7) Uani 1 1 d . . . . .
H4SA H 0.974416 0.309335 -0.008742 0.056 Uiso 1 1 calc R U . . .
H4SB H 0.978286 0.221036 0.056375 0.056 Uiso 1 1 calc R U . . .
C5S C 0.5160(3) 0.6541(8) 0.4350(3) 0.122(2) Uani 1 1 d . U . . .
H5S1 H 0.526924 0.657779 0.391192 0.146 Uiso 1 1 calc R U . . .
H5S2 H 0.484969 0.583703 0.433784 0.146 Uiso 1 1 calc R U . . .
C6S C 0.4912(2) 0.7721(6) 0.4478(3) 0.104(2) Uani 1 1 d . . . . .
H6S1 H 0.450747 0.759074 0.459901 0.125 Uiso 1 1 calc R U . . .
H6S2 H 0.485517 0.830708 0.408908 0.125 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'
Cl Cl 0.3639 0.7018 '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'
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 C1 143.68(9) . . ?
C2 Ge1 Cl1 104.74(6) . . ?
C1 Ge1 Cl1 102.26(7) . . ?
C2 Ge1 Cl2 97.29(6) . . ?
C1 Ge1 Cl2 105.24(7) . . ?
Cl1 Ge1 Cl2 92.75(2) . . ?
C3 C1 C10 119.1(2) . . ?
C3 C1 Ge1 115.34(17) . . ?
C10 C1 Ge1 125.51(16) . . ?
C9 P1 C31 104.58(11) . . ?
C9 P1 C25 102.56(11) . . ?
C31 P1 C25 102.32(11) . . ?
C14 C2 C21 118.96(19) . . ?
C14 C2 Ge1 116.12(16) . . ?
C21 C2 Ge1 124.09(15) . . ?
C20 P2 C43 104.22(10) . . ?
C20 P2 C37 106.96(10) . . ?
C43 P2 C37 104.51(10) . . ?
C7 C6 C11 119.4(2) . . ?
C7 C6 C13 131.6(2) . . ?
C11 C6 C13 108.9(2) . . ?
C4 C5 C11 118.9(2) . . ?
C4 C5 C12 132.2(2) . . ?
C11 C5 C12 108.9(2) . . ?
C5 C4 C3 118.7(2) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C1 C3 C4 123.4(2) . . ?
C1 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C6 C7 C8 118.1(2) . . ?
C6 C7 H7 121.0 . . ?
C8 C7 H7 121.0 . . ?
C8 C9 C10 120.0(2) . . ?
C8 C9 P1 122.62(17) . . ?
C10 C9 P1 117.39(17) . . ?
C9 C8 C7 123.2(2) . . ?
C9 C8 H8 118.4 . . ?
C7 C8 H8 118.4 . . ?
C11 C10 C9 115.2(2) . . ?
C11 C10 C1 115.9(2) . . ?
C9 C10 C1 128.9(2) . . ?
C5 C11 C6 111.9(2) . . ?
C5 C11 C10 124.0(2) . . ?
C6 C11 C10 124.0(2) . . ?
C5 C12 C13 104.9(2) . . ?
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 . . ?
O2S C8S C7S 105.2(4) . . ?
O2S C8S H8S1 110.7 . . ?
C7S C8S H8S1 110.7 . . ?
O2S C8S H8S2 110.7 . . ?
C7S C8S H8S2 110.7 . . ?
H8S1 C8S H8S2 108.8 . . ?
C8S C7S C6S 106.1(5) . . ?
C8S C7S H7SA 110.5 . . ?
C6S C7S H7SA 110.5 . . ?
C8S C7S H7SB 110.5 . . ?
C6S C7S H7SB 110.5 . . ?
H7SA C7S H7SB 108.7 . . ?
C2 C14 C15 123.6(2) . . ?
C2 C14 H14 118.2 . . ?
C15 C14 H14 118.2 . . ?
C6 C13 C12 104.8(2) . . ?
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 . . ?
C16 C15 C14 118.6(2) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C15 C16 C22 118.4(2) . . ?
C15 C16 C23 132.3(2) . . ?
C22 C16 C23 109.3(2) . . ?
C18 C17 C22 119.3(2) . . ?
C18 C17 C24 132.2(2) . . ?
C22 C17 C24 108.5(2) . . ?
C20 C19 C18 122.9(2) . . ?
C20 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
C17 C18 C19 118.7(2) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C19 C20 C21 119.6(2) . . ?
C19 C20 P2 124.33(17) . . ?
C21 C20 P2 116.03(16) . . ?
O1S C1S C2S 109.8(3) . . ?
O1S C1S H1SA 109.7 . . ?
C2S C1S H1SA 109.7 . . ?
O1S C1S H1SB 109.7 . . ?
C2S C1S H1SB 109.7 . . ?
H1SA C1S H1SB 108.2 . . ?
C1S O1S C4S 109.3(2) . . ?
C22 C21 C2 115.71(19) . . ?
C22 C21 C20 115.7(2) . . ?
C2 C21 C20 128.6(2) . . ?
C16 C22 C17 112.0(2) . . ?
C16 C22 C21 124.3(2) . . ?
C17 C22 C21 123.7(2) . . ?
C16 C23 C24 104.57(19) . . ?
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 105.4(2) . . ?
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 118.6(2) . . ?
C26 C25 P1 118.49(18) . . ?
C30 C25 P1 122.9(2) . . ?
C27 C26 C25 120.5(3) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 120.6(3) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
C1S C2S C3S 104.6(3) . . ?
C1S C2S H2SA 110.8 . . ?
C3S C2S H2SA 110.8 . . ?
C1S C2S H2SB 110.8 . . ?
C3S C2S H2SB 110.8 . . ?
H2SA C2S H2SB 108.9 . . ?
C5S O2S C8S 107.6(4) . . ?
C36 C31 C32 118.8(2) . . ?
C36 C31 P1 124.16(19) . . ?
C32 C31 P1 117.1(2) . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.7(3) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 120.0(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 120.7(2) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C37 C42 119.0(2) . . ?
C38 C37 P2 115.94(17) . . ?
C42 C37 P2 125.01(18) . . ?
C39 C38 C37 121.1(2) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C40 C39 C38 119.3(2) . . ?
C40 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
C41 C40 C39 120.0(2) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C4S C3S C2S 103.2(2) . . ?
C4S C3S H3SA 111.1 . . ?
C2S C3S H3SA 111.1 . . ?
C4S C3S H3SB 111.1 . . ?
C2S C3S H3SB 111.1 . . ?
H3SA C3S H3SB 109.1 . . ?
C40 C41 C42 120.8(2) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C41 C42 C37 119.7(2) . . ?
C41 C42 H42 120.1 . . ?
C37 C42 H42 120.1 . . ?
C48 C43 C44 118.7(2) . . ?
C48 C43 P2 122.34(18) . . ?
C44 C43 P2 118.73(17) . . ?
C45 C44 C43 120.7(2) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C46 C45 C44 120.0(2) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 119.9(2) . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 C48 120.3(2) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C43 120.3(2) . . ?
C47 C48 H48 119.8 . . ?
C43 C48 H48 119.8 . . ?
O1S C4S C3S 105.6(3) . . ?
O1S C4S H4SA 110.6 . . ?
C3S C4S H4SA 110.6 . . ?
O1S C4S H4SB 110.6 . . ?
C3S C4S H4SB 110.6 . . ?
H4SA C4S H4SB 108.8 . . ?
C6S C5S O2S 111.1(5) . . ?
C6S C5S H5S1 109.4 . . ?
O2S C5S H5S1 109.4 . . ?
C6S C5S H5S2 109.4 . . ?
O2S C5S H5S2 109.4 . . ?
H5S1 C5S H5S2 108.0 . . ?
C5S C6S C7S 104.6(5) . . ?
C5S C6S H6S1 110.8 . . ?
C7S C6S H6S1 110.8 . . ?
C5S C6S H6S2 110.8 . . ?
C7S C6S H6S2 110.8 . . ?
H6S1 C6S H6S2 108.9 . . ?
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 1.973(2) . ?
Ge1 C1 1.973(2) . ?
Ge1 Cl1 2.2333(6) . ?
Ge1 Cl2 2.2449(6) . ?
C1 C3 1.385(3) . ?
C1 C10 1.432(3) . ?
P1 C9 1.816(2) . ?
P1 C31 1.825(2) . ?
P1 C25 1.837(2) . ?
C2 C14 1.380(3) . ?
C2 C21 1.431(3) . ?
P2 C20 1.805(2) . ?
P2 C43 1.829(2) . ?
P2 C37 1.831(2) . ?
C6 C7 1.366(4) . ?
C6 C11 1.410(3) . ?
C6 C13 1.516(3) . ?
C5 C4 1.363(4) . ?
C5 C11 1.409(3) . ?
C5 C12 1.516(3) . ?
C4 C3 1.420(3) . ?
C4 H4 0.9500 . ?
C3 H3 0.9500 . ?
C7 C8 1.414(3) . ?
C7 H7 0.9500 . ?
C9 C8 1.386(3) . ?
C9 C10 1.425(3) . ?
C8 H8 0.9500 . ?
C10 C11 1.420(3) . ?
C12 C13 1.552(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C8S O2S 1.392(6) . ?
C8S C7S 1.433(8) . ?
C8S H8S1 0.9900 . ?
C8S H8S2 0.9900 . ?
C7S C6S 1.455(9) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C14 C15 1.417(3) . ?
C14 H14 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C15 C16 1.367(3) . ?
C15 H15 0.9500 . ?
C16 C22 1.410(3) . ?
C16 C23 1.510(3) . ?
C17 C18 1.364(3) . ?
C17 C22 1.410(3) . ?
C17 C24 1.513(3) . ?
C19 C20 1.385(3) . ?
C19 C18 1.414(3) . ?
C19 H19 0.9500 . ?
C18 H18 0.9500 . ?
C20 C21 1.434(3) . ?
C1S O1S 1.404(4) . ?
C1S C2S 1.457(5) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
O1S C4S 1.435(4) . ?
C21 C22 1.415(3) . ?
C23 C24 1.553(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.389(4) . ?
C25 C30 1.390(4) . ?
C26 C27 1.387(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.366(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C2S C3S 1.522(4) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
O2S C5S 1.387(7) . ?
C31 C36 1.385(4) . ?
C31 C32 1.401(4) . ?
C32 C33 1.389(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.397(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.396(3) . ?
C37 C42 1.397(3) . ?
C38 C39 1.392(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.390(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.384(4) . ?
C40 H40 0.9500 . ?
C3S C4S 1.509(4) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C41 C42 1.391(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.396(3) . ?
C43 C44 1.397(3) . ?
C44 C45 1.390(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.383(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.386(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.391(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C5S C6S 1.370(8) . ?
C5S H5S1 0.9900 . ?
C5S H5S2 0.9900 . ?
C6S H6S1 0.9900 . ?
C6S H6S2 0.9900 . ?
