#------------------------------------------------------------------------------
#$Date: 2022-12-01 01:53:08 +0200 (Thu, 01 Dec 2022) $
#$Revision: 279657 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/18/7711853.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_7711853
loop_
_publ_author_name
'Yagura, Shogo'
'Hayakawa, Naoki'
'Kuroda, Airi'
'Ota, Kei'
'Tanishita, Rhota'
'Urasaki, Genya'
'Nakahodo, Tsukasa'
'Nakai, Hidetaka'
'Hoshino, Manabu'
'Hashizume, Daisuke'
'Matsuo, Tsukasa'
_publ_section_title
;
 A series of (E)-1,2-diaryldigermenes incorporating bulky Eind
 groups: structural characteristics and absorption properties.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt03427a
_journal_year                    2022
_chemical_formula_moiety         'C64 H96 Ge2 S2, 0.5(C4 H8 O)'
_chemical_formula_sum            'C66 H100 Ge2 O0.5 S2'
_chemical_formula_weight         1110.75
_chemical_name_systematic        bis(thiophen-2-yl)digermene
_chemical_temperature_decomposition 428.0(10)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-13 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                103.576(3)
_cell_angle_beta                 105.459(3)
_cell_angle_gamma                95.039(3)
_cell_formula_units_Z            2
_cell_length_a                   11.3963(5)
_cell_length_b                   16.3240(6)
_cell_length_c                   18.0362(7)
_cell_measurement_reflns_used    11079
_cell_measurement_temperature    100
_cell_measurement_theta_max      32.09
_cell_measurement_theta_min      2.08
_cell_volume                     3102.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a'
_computing_data_collection       'CrysAlisPro 1.171.39.20a'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a'
_computing_molecular_graphics    SHELXLE
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SIR2011
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1254
_diffrn_reflns_av_unetI/netI     0.1197
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27050
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         1.911
_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: THF and pentane'
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.061
_refine_diff_density_max         1.666
_refine_diff_density_min         -1.695
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         10696
_refine_ls_number_restraints     187
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0867
_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)+(0.1432P)²+6.6895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2365
_refine_ls_wR_factor_ref         0.2553
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8017
_reflns_number_total             10696
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03427a2.cif
_cod_data_source_block           2-thienyl
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_chemical_melting_point' was changed to
'_chemical_temperature_decomposition' since the value had been given
as '427-429 (dec.)'. The value was changed to '428.0(10)' -- the
average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_formula_sum        'C66 H100 Ge2 O0.50 S2'
_cod_database_code               7711853
_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.
;
_shelx_estimated_absorpt_t_min   0.846
_shelx_estimated_absorpt_t_max   0.937
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.90009(6) 0.01617(3) 0.99134(3) 0.0253(2) Uani 1 1 d . . . . .
Ge2 Ge 0.10542(5) 0.49530(3) 0.51330(3) 0.0236(2) Uani 1 1 d D . . . .
S1 S 0.77040(17) 0.13817(10) 1.10149(10) 0.0390(4) Uani 1 1 d . . . . .
C1 C 0.8188(5) 0.0849(3) 0.9205(3) 0.0207(11) Uani 1 1 d . . . . .
C2 C 0.6984(5) 0.0476(3) 0.8703(3) 0.0223(12) Uani 1 1 d . . . . .
C3 C 0.6361(5) -0.0467(3) 0.8427(3) 0.0252(12) Uani 1 1 d . . . . .
C4 C 0.5094(6) -0.0453(3) 0.7826(4) 0.0305(14) Uani 1 1 d . . . . .
H4A H 0.504329 -0.080556 0.728767 0.037 Uiso 1 1 calc R U . . .
H4B H 0.441555 -0.069974 0.799433 0.037 Uiso 1 1 calc R U . . .
C5 C 0.4952(6) 0.0476(3) 0.7797(4) 0.0405(17) Uani 1 1 d . . . . .
C6 C 0.6206(5) 0.0969(3) 0.8335(3) 0.0242(12) Uani 1 1 d . . . . .
C7 C 0.6567(5) 0.1832(3) 0.8456(3) 0.0249(12) Uani 1 1 d . . . . .
H7 H 0.601842 0.216398 0.821263 0.030 Uiso 1 1 calc R U . . .
C8 C 0.7744(5) 0.2202(3) 0.8940(3) 0.0205(11) Uani 1 1 d . . . . .
C9 C 0.8283(5) 0.3149(3) 0.9194(3) 0.0226(12) Uani 1 1 d . . . . .
C10 C 0.9685(6) 0.3131(3) 0.9482(4) 0.0311(14) Uani 1 1 d . . . . .
H10A H 1.008106 0.360377 0.996884 0.037 Uiso 1 1 calc R U . . .
H10B H 1.006493 0.320307 0.906310 0.037 Uiso 1 1 calc R U . . .
C11 C 0.9879(5) 0.2254(3) 0.9666(3) 0.0228(12) Uani 1 1 d . . . . .
C12 C 0.8581(5) 0.1714(3) 0.9290(3) 0.0203(11) Uani 1 1 d . . . . .
C13 C 0.7129(6) -0.1043(4) 0.8017(4) 0.0344(14) Uani 1 1 d . . . . .
H13A H 0.790466 -0.104857 0.842417 0.041 Uiso 1 1 calc R U . . .
H13B H 0.666796 -0.163265 0.781707 0.041 Uiso 1 1 calc R U . . .
C14 C 0.7458(7) -0.0797(4) 0.7326(4) 0.0429(16) Uani 1 1 d . . . . .
H14A H 0.787916 -0.020370 0.750498 0.051 Uiso 1 1 calc R U . . .
H14B H 0.670293 -0.085369 0.688829 0.051 Uiso 1 1 calc R U . . .
H14C H 0.800295 -0.117352 0.713825 0.051 Uiso 1 1 calc R U . . .
C15 C 0.6138(6) -0.0791(4) 0.9129(4) 0.0367(15) Uani 1 1 d . . . . .
H15A H 0.694661 -0.074402 0.952745 0.044 Uiso 1 1 calc R U . . .
H15B H 0.565314 -0.040756 0.939025 0.044 Uiso 1 1 calc R U . . .
C16 C 0.5469(7) -0.1708(4) 0.8905(5) 0.0470(18) Uani 1 1 d . . . . .
H16A H 0.600465 -0.210455 0.873536 0.056 Uiso 1 1 calc R U . . .
H16B H 0.470938 -0.178393 0.846678 0.056 Uiso 1 1 calc R U . . .
H16C H 0.526546 -0.182376 0.936902 0.056 Uiso 1 1 calc R U . . .
C17 C 0.4793(10) 0.0551(5) 0.6931(5) 0.085(4) Uani 1 1 d . . . . .
H17A H 0.485424 0.116446 0.694701 0.102 Uiso 1 1 calc R U . . .
H17B H 0.549388 0.034097 0.676116 0.102 Uiso 1 1 calc R U . . .
C18 C 0.3604(11) 0.0081(6) 0.6294(6) 0.103(4) Uani 1 1 d . . . . .
H18A H 0.290776 0.014487 0.651292 0.124 Uiso 1 1 calc R U . . .
H18B H 0.366286 -0.052647 0.612363 0.124 Uiso 1 1 calc R U . . .
H18C H 0.347772 0.032044 0.583372 0.124 Uiso 1 1 calc R U . . .
C19 C 0.3911(8) 0.0842(5) 0.8020(5) 0.061(2) Uani 1 1 d . . . . .
H19A H 0.391958 0.142500 0.794864 0.074 Uiso 1 1 calc R U . . .
H19B H 0.312214 0.048802 0.766463 0.074 Uiso 1 1 calc R U . . .
C20 C 0.3990(8) 0.0873(7) 0.8808(6) 0.082(3) Uani 1 1 d . . . . .
H20A H 0.484731 0.107180 0.914200 0.098 Uiso 1 1 calc R U . . .
H20B H 0.371492 0.030229 0.884500 0.098 Uiso 1 1 calc R U . . .
H20C H 0.346495 0.126836 0.899466 0.098 Uiso 1 1 calc R U . . .
C21 C 0.7942(6) 0.3577(3) 0.8510(3) 0.0296(13) Uani 1 1 d . . . . .
H21A H 0.823594 0.327245 0.806770 0.036 Uiso 1 1 calc R U . . .
H21B H 0.703229 0.350975 0.830806 0.036 Uiso 1 1 calc R U . . .
C22 C 0.8471(7) 0.4525(3) 0.8735(4) 0.0377(16) Uani 1 1 d . . . . .
H22A H 0.936888 0.460472 0.896213 0.045 Uiso 1 1 calc R U . . .
H22B H 0.811445 0.484431 0.912970 0.045 Uiso 1 1 calc R U . . .
H22C H 0.826804 0.473553 0.825695 0.045 Uiso 1 1 calc R U . . .
C23 C 0.7882(6) 0.3585(4) 0.9919(3) 0.0329(14) Uani 1 1 d . . . . .
H23A H 0.814360 0.328640 1.033867 0.039 Uiso 1 1 calc R U . . .
H23B H 0.832770 0.417914 1.013293 0.039 Uiso 1 1 calc R U . . .
C24 C 0.6529(7) 0.3610(4) 0.9762(4) 0.0429(17) Uani 1 1 d . . . . .
H24A H 0.606656 0.303466 0.948978 0.051 Uiso 1 1 calc R U . . .
H24B H 0.628445 0.399393 0.942469 0.051 Uiso 1 1 calc R U . . .
H24C H 0.635185 0.381820 1.027029 0.051 Uiso 1 1 calc R U . . .
C25 C 1.0779(6) 0.1839(3) 0.9226(3) 0.0283(13) Uani 1 1 d . . . . .
H25A H 1.157839 0.222904 0.942390 0.034 Uiso 1 1 calc R U . . .
H25B H 1.092977 0.130271 0.937479 0.034 Uiso 1 1 calc R U . . .
C26 C 1.0349(7) 0.1638(4) 0.8323(4) 0.0390(16) Uani 1 1 d . . . . .
H26A H 1.030447 0.217073 0.816309 0.047 Uiso 1 1 calc R U . . .
H26B H 0.953074 0.128413 0.811798 0.047 Uiso 1 1 calc R U . . .
H26C H 1.093249 0.132795 0.810334 0.047 Uiso 1 1 calc R U . . .
C27 C 1.0391(6) 0.2358(3) 1.0568(3) 0.0263(12) Uani 1 1 d . . . . .
H27A H 1.045247 0.178425 1.065490 0.032 Uiso 1 1 calc R U . . .
H27B H 0.979170 0.260061 1.083042 0.032 Uiso 1 1 calc R U . . .
C28 C 1.1659(6) 0.2925(4) 1.0980(4) 0.0377(15) Uani 1 1 d . . . . .
H28A H 1.160573 0.350263 1.091895 0.045 Uiso 1 1 calc R U . . .
H28B H 1.226843 0.268573 1.073556 0.045 Uiso 1 1 calc R U . . .
H28C H 1.191025 0.294833 1.154965 0.045 Uiso 1 1 calc R U . . .
C29 C 0.8734(6) 0.0689(3) 1.0942(3) 0.0271(13) Uani 1 1 d . . . . .
C30 C 0.9298(6) 0.0551(4) 1.1691(3) 0.0321(14) Uani 1 1 d . . . . .
H30 H 0.988823 0.018060 1.178124 0.039 Uiso 1 1 calc R U . . .
C31 C 0.8863(7) 0.1039(4) 1.2287(4) 0.0455(18) Uani 1 1 d . . . . .
H31 H 0.914502 0.103840 1.283208 0.055 Uiso 1 1 calc R U . . .
C32 C 0.8014(7) 0.1505(4) 1.2017(4) 0.0410(16) Uani 1 1 d . . . . .
H32 H 0.763164 0.186244 1.234552 0.049 Uiso 1 1 calc R U . . .
C33 C 0.1985(5) 0.4296(3) 0.5834(3) 0.0212(11) Uani 1 1 d . . . . .
C34 C 0.2163(5) 0.4437(3) 0.6663(3) 0.0227(12) Uani 1 1 d . . . . .
C35 C 0.1358(5) 0.4850(3) 0.7177(3) 0.0234(12) Uani 1 1 d . . . . .
C36 C 0.2050(6) 0.4802(4) 0.8037(3) 0.0275(13) Uani 1 1 d . . . . .
H36A H 0.232271 0.538506 0.840098 0.033 Uiso 1 1 calc R U . . .
H36B H 0.148804 0.448098 0.824147 0.033 Uiso 1 1 calc R U . . .
C37 C 0.3191(5) 0.4347(3) 0.8009(3) 0.0230(12) Uani 1 1 d . . . . .
C38 C 0.3071(5) 0.4097(3) 0.7124(3) 0.0215(11) Uani 1 1 d . . . . .
C39 C 0.3829(6) 0.3606(3) 0.6785(3) 0.0271(13) Uani 1 1 d . . . . .
H39 H 0.446707 0.339287 0.710791 0.032 Uiso 1 1 calc R U . . .
C40 C 0.3637(6) 0.3434(3) 0.5971(3) 0.0279(13) Uani 1 1 d . . . . .
C41 C 0.4399(6) 0.2924(4) 0.5510(3) 0.0374(16) Uani 1 1 d . . . . .
C42 C 0.3615(6) 0.2785(4) 0.4637(3) 0.0374(15) Uani 1 1 d . . . . .
H42A H 0.317138 0.219087 0.441902 0.045 Uiso 1 1 calc R U . . .
H42B H 0.415554 0.288114 0.430668 0.045 Uiso 1 1 calc R U . . .
C43 C 0.2667(6) 0.3424(4) 0.4607(3) 0.0302(14) Uani 1 1 d . . . . .
C44 C 0.2733(5) 0.3764(3) 0.5494(3) 0.0236(12) Uani 1 1 d . . . . .
C45 C 0.1248(6) 0.5792(3) 0.7187(3) 0.0259(12) Uani 1 1 d . . . . .
H45A H 0.208588 0.613378 0.739791 0.031 Uiso 1 1 calc R U . . .
H45B H 0.089944 0.582194 0.663093 0.031 Uiso 1 1 calc R U . . .
C46 C 0.0451(6) 0.6196(4) 0.7684(3) 0.0319(14) Uani 1 1 d . . . . .
H46A H 0.074308 0.612646 0.822454 0.038 Uiso 1 1 calc R U . . .
H46B H -0.040831 0.591590 0.743544 0.038 Uiso 1 1 calc R U . . .
H46C H 0.050620 0.680545 0.771087 0.038 Uiso 1 1 calc R U . . .
C47 C 0.0056(5) 0.4314(3) 0.6871(3) 0.0274(13) Uani 1 1 d . . . . .
H47A H -0.041500 0.454169 0.724040 0.033 Uiso 1 1 calc R U . . .
H47B H -0.036639 0.439418 0.634313 0.033 Uiso 1 1 calc R U . . .
C48 C 0.0007(6) 0.3359(4) 0.6787(4) 0.0359(15) Uani 1 1 d . . . . .
H48A H 0.032380 0.326397 0.731635 0.043 Uiso 1 1 calc R U . . .
H48B H 0.051372 0.312959 0.645057 0.043 Uiso 1 1 calc R U . . .
H48C H -0.084818 0.306904 0.654112 0.043 Uiso 1 1 calc R U . . .
C49 C 0.4443(5) 0.4935(3) 0.8472(3) 0.0256(12) Uani 1 1 d . . . . .
H49A H 0.449078 0.511045 0.904420 0.031 Uiso 1 1 calc R U . . .
H49B H 0.511134 0.459622 0.842314 0.031 Uiso 1 1 calc R U . . .
C50 C 0.4692(6) 0.5731(4) 0.8211(4) 0.0353(14) Uani 1 1 d . . . . .
H50A H 0.408408 0.610149 0.830113 0.042 Uiso 1 1 calc R U . . .
H50B H 0.463159 0.557176 0.764126 0.042 Uiso 1 1 calc R U . . .
H50C H 0.552283 0.603616 0.852007 0.042 Uiso 1 1 calc R U . . .
C51 C 0.3147(6) 0.3551(4) 0.8339(3) 0.0323(14) Uani 1 1 d . . . . .
H51A H 0.238579 0.314730 0.800993 0.039 Uiso 1 1 calc R U . . .
H51B H 0.385655 0.326372 0.827191 0.039 Uiso 1 1 calc R U . . .
C52 C 0.3175(6) 0.3728(4) 0.9209(4) 0.0374(15) Uani 1 1 d . . . . .
H52A H 0.244723 0.397759 0.927919 0.045 Uiso 1 1 calc R U . . .
H52B H 0.392299 0.412906 0.954377 0.045 Uiso 1 1 calc R U . . .
H52C H 0.317374 0.319334 0.936707 0.045 Uiso 1 1 calc R U . . .
C53 C 0.5699(7) 0.3515(5) 0.5643(4) 0.0476(18) Uani 1 1 d . . . . .
H53A H 0.610708 0.321630 0.526184 0.057 Uiso 1 1 calc R U . . .
H53B H 0.551816 0.405258 0.550670 0.057 Uiso 1 1 calc R U . . .
C54 C 0.6585(8) 0.3736(6) 0.6458(5) 0.060(2) Uani 1 1 d . . . . .
H54A H 0.677185 0.321092 0.660662 0.072 Uiso 1 1 calc R U . . .
H54B H 0.622148 0.407127 0.684011 0.072 Uiso 1 1 calc R U . . .
H54C H 0.734719 0.407158 0.646643 0.072 Uiso 1 1 calc R U . . .
C55 C 0.4533(9) 0.2091(5) 0.5711(5) 0.061(2) Uani 1 1 d . . . . .
H55A H 0.370034 0.177197 0.560833 0.073 Uiso 1 1 calc R U . . .
H55B H 0.496273 0.220891 0.628913 0.073 Uiso 1 1 calc R U . . .
C56 C 0.5248(11) 0.1520(5) 0.5239(5) 0.074(3) Uani 1 1 d . . . . .
H56A H 0.482600 0.139293 0.466590 0.111 Uiso 1 1 calc R U . . .
H56B H 0.528489 0.098602 0.539761 0.111 Uiso 1 1 calc R U . . .
H56C H 0.608740 0.181934 0.535488 0.111 Uiso 1 1 calc R U . . .
C57 C 0.3062(7) 0.4141(4) 0.4257(4) 0.0397(16) Uani 1 1 d . . . . .
H57A H 0.248549 0.455875 0.428889 0.048 Uiso 1 1 calc R U . . .
H57B H 0.389107 0.443990 0.460047 0.048 Uiso 1 1 calc R U . . .
C58 C 0.3104(8) 0.3864(5) 0.3393(4) 0.052(2) Uani 1 1 d . . . . .
H58A H 0.228216 0.358504 0.304041 0.062 Uiso 1 1 calc R U . . .
H58B H 0.369132 0.346408 0.335288 0.062 Uiso 1 1 calc R U . . .
H58C H 0.336543 0.436695 0.323227 0.062 Uiso 1 1 calc R U . . .
C59 C 0.1367(6) 0.2946(4) 0.4100(3) 0.0372(16) Uani 1 1 d . . . . .
H59A H 0.079332 0.336707 0.406914 0.045 Uiso 1 1 calc R U . . .
H59B H 0.139012 0.268801 0.355060 0.045 Uiso 1 1 calc R U . . .
C60 C 0.0853(8) 0.2244(4) 0.4415(4) 0.0517(19) Uani 1 1 d . . . . .
H60A H 0.085965 0.248514 0.496762 0.062 Uiso 1 1 calc R U . . .
H60B H 0.136415 0.179135 0.439517 0.062 Uiso 1 1 calc R U . . .
H60C H 0.000445 0.200456 0.408276 0.062 Uiso 1 1 calc R U . . .
S2 S 0.3476(2) 0.62831(13) 0.62187(17) 0.0330(8) Uani 0.843(8) 1 d D . P A 1
C61 C 0.2034(7) 0.6099(4) 0.5547(7) 0.0248(14) Uani 0.843(8) 1 d D . P A 1
C62 C 0.1712(16) 0.6860(10) 0.5337(12) 0.050(5) Uani 0.843(8) 1 d D . P A 1
H62 H 0.098815 0.689397 0.494306 0.061 Uiso 0.843(8) 1 calc R U P A 1
C63 C 0.2647(10) 0.7554(5) 0.5812(5) 0.045(2) Uani 0.843(8) 1 d D . P A 1
H63 H 0.257721 0.812548 0.579532 0.055 Uiso 0.843(8) 1 calc R U P A 1
C64 C 0.3652(8) 0.7351(4) 0.6292(5) 0.038(2) Uani 0.843(8) 1 d D . P A 1
H64 H 0.435969 0.775131 0.662550 0.045 Uiso 0.843(8) 1 calc R U P A 1
S2B S 0.1690(18) 0.6933(13) 0.5404(16) 0.0330(8) Uani 0.157(8) 1 d D . P A 2
C61B C 0.221(2) 0.6029(10) 0.560(4) 0.0248(14) Uani 0.157(8) 1 d D . P A 2
C62B C 0.344(4) 0.6221(18) 0.614(4) 0.050(5) Uani 0.157(8) 1 d D . P A 2
H62B H 0.392364 0.581289 0.629661 0.061 Uiso 0.157(8) 1 calc R U P A 2
C63B C 0.380(3) 0.7116(12) 0.640(3) 0.045(2) Uani 0.157(8) 1 d D . P A 2
H63B H 0.458160 0.737573 0.677259 0.055 Uiso 0.157(8) 1 calc R U P A 2
C64B C 0.298(3) 0.7581(8) 0.607(3) 0.038(2) Uani 0.157(8) 1 d D . P A 2
H64B H 0.310085 0.818707 0.620264 0.045 Uiso 0.157(8) 1 calc R U P A 2
O1S O 0.0432(12) 0.1078(7) 0.5953(8) 0.093(5) Uani 0.384(7) 1 d D U P B -3
C1S C 0.0414(12) 0.0319(8) 0.6213(9) 0.059(5) Uani 0.384(7) 1 d D U P B -3
H1S1 H 0.105846 0.040729 0.672849 0.071 Uiso 0.384(7) 1 calc R U P B -3
H1S2 H 0.056916 -0.015684 0.581422 0.071 Uiso 0.384(7) 1 calc R U P B -3
C2S C -0.0820(14) 0.0121(9) 0.6303(10) 0.075(5) Uani 0.384(7) 1 d D U P B -3
H2S1 H -0.118516 -0.048021 0.601577 0.090 Uiso 0.384(7) 1 calc R U P B -3
H2S2 H -0.076414 0.020937 0.687383 0.090 Uiso 0.384(7) 1 calc R U P B -3
C3S C -0.1562(11) 0.0684(11) 0.5972(11) 0.089(6) Uani 0.384(7) 1 d D U P B -3
H3S1 H -0.177710 0.109129 0.639749 0.107 Uiso 0.384(7) 1 calc R U P B -3
H3S2 H -0.233368 0.035596 0.557152 0.107 Uiso 0.384(7) 1 calc R U P B -3
C4S C -0.0823(14) 0.1144(9) 0.5594(8) 0.083(6) Uani 0.384(7) 1 d D U P B -3
H4S1 H -0.106901 0.088205 0.501068 0.100 Uiso 0.384(7) 1 calc R U P B -3
H4S2 H -0.093781 0.175038 0.569206 0.100 Uiso 0.384(7) 1 calc R U P B -3
O1SB O -0.155(3) 0.1175(13) 0.593(3) 0.083(8) Uani 0.116(7) 1 d D U P B -4
C1SB C -0.226(2) 0.0371(18) 0.584(3) 0.080(8) Uani 0.116(7) 1 d D U P B -4
H1S3 H -0.307138 0.028987 0.543174 0.096 Uiso 0.116(7) 1 calc R U P B -4
H1S4 H -0.239595 0.033863 0.634966 0.096 Uiso 0.116(7) 1 calc R U P B -4
C2SB C -0.153(3) -0.0285(12) 0.558(3) 0.074(8) Uani 0.116(7) 1 d D U P B -4
H2S3 H -0.154323 -0.072954 0.586721 0.089 Uiso 0.116(7) 1 calc R U P B -4
H2S4 H -0.187847 -0.056020 0.499762 0.089 Uiso 0.116(7) 1 calc R U P B -4
C3SB C -0.030(3) 0.0141(18) 0.575(3) 0.079(7) Uani 0.116(7) 1 d D U P B -4
H3S3 H -0.004415 0.005062 0.526265 0.095 Uiso 0.116(7) 1 calc R U P B -4
H3S4 H 0.027440 -0.008293 0.614545 0.095 Uiso 0.116(7) 1 calc R U P B -4
C4SB C -0.030(2) 0.1055(16) 0.609(3) 0.074(7) Uani 0.116(7) 1 d D U P B -4
H4S3 H 0.012108 0.122779 0.667042 0.089 Uiso 0.116(7) 1 calc R U P B -4
H4S4 H 0.014484 0.140231 0.583295 0.089 Uiso 0.116(7) 1 calc R U P B -4
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'
Ge Ge 0.1547 1.8001 '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'
O O 0.0106 0.0060 '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
C29 Ge1 C1 103.2(2) . . ?
C29 Ge1 Ge1 111.52(18) . 2_757 ?
C1 Ge1 Ge1 126.23(17) . 2_757 ?
C61 Ge2 C33 103.3(3) . . ?
C61B Ge2 C33 96.6(10) . . ?
C61 Ge2 Ge2 110.0(3) . 2_566 ?
C61B Ge2 Ge2 116.7(10) . 2_566 ?
C33 Ge2 Ge2 126.36(17) . 2_566 ?
C32 S1 C29 92.0(3) . . ?
C12 C1 C2 118.1(5) . . ?
C12 C1 Ge1 125.3(4) . . ?
C2 C1 Ge1 115.0(4) . . ?
C6 C2 C1 120.4(5) . . ?
C6 C2 C3 110.1(5) . . ?
C1 C2 C3 129.4(5) . . ?
C13 C3 C2 111.1(5) . . ?
C13 C3 C15 109.6(5) . . ?
C2 C3 C15 112.1(4) . . ?
C13 C3 C4 111.3(5) . . ?
C2 C3 C4 103.2(4) . . ?
C15 C3 C4 109.5(5) . . ?
C5 C4 C3 110.2(4) . . ?
C5 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C19 C5 C6 112.7(6) . . ?
C19 C5 C4 118.8(6) . . ?
C6 C5 C4 101.8(4) . . ?
C19 C5 C17 104.7(7) . . ?
C6 C5 C17 109.0(6) . . ?
C4 C5 C17 109.7(6) . . ?
C7 C6 C2 121.6(5) . . ?
C7 C6 C5 123.9(5) . . ?
C2 C6 C5 114.4(5) . . ?
C6 C7 C8 118.5(5) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C7 C8 C12 121.5(5) . . ?
C7 C8 C9 126.5(5) . . ?
C12 C8 C9 112.0(5) . . ?
C8 C9 C21 112.9(4) . . ?
C8 C9 C23 108.3(4) . . ?
C21 C9 C23 112.6(4) . . ?
C8 C9 C10 102.0(4) . . ?
C21 C9 C10 112.1(5) . . ?
C23 C9 C10 108.3(4) . . ?
C9 C10 C11 108.7(4) . . ?
C9 C10 H10A 110.0 . . ?
C11 C10 H10A 110.0 . . ?
C9 C10 H10B 110.0 . . ?
C11 C10 H10B 110.0 . . ?
H10A C10 H10B 108.3 . . ?
C27 C11 C12 113.3(4) . . ?
C27 C11 C25 109.9(5) . . ?
C12 C11 C25 109.1(4) . . ?
C27 C11 C10 111.5(4) . . ?
C12 C11 C10 103.2(4) . . ?
C25 C11 C10 109.5(5) . . ?
C1 C12 C8 119.7(5) . . ?
C1 C12 C11 130.2(5) . . ?
C8 C12 C11 109.9(4) . . ?
C14 C13 C3 116.2(5) . . ?
C14 C13 H13A 108.2 . . ?
C3 C13 H13A 108.2 . . ?
C14 C13 H13B 108.2 . . ?
C3 C13 H13B 108.2 . . ?
H13A C13 H13B 107.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C3 115.7(5) . . ?
C16 C15 H15A 108.4 . . ?
C3 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
C3 C15 H15B 108.4 . . ?
H15A C15 H15B 107.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C5 117.1(9) . . ?
C18 C17 H17A 108.0 . . ?
C5 C17 H17A 108.0 . . ?
C18 C17 H17B 108.0 . . ?
C5 C17 H17B 108.0 . . ?
H17A C17 H17B 107.3 . . ?
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 . . ?
C20 C19 C5 110.9(7) . . ?
C20 C19 H19A 109.5 . . ?
C5 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C5 C19 H19B 109.5 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C9 114.8(5) . . ?
C22 C21 H21A 108.6 . . ?
C9 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
C9 C21 H21B 108.6 . . ?
H21A C21 H21B 107.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C9 115.8(5) . . ?
C24 C23 H23A 108.3 . . ?
C9 C23 H23A 108.3 . . ?
C24 C23 H23B 108.3 . . ?
C9 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C11 115.9(5) . . ?
C26 C25 H25A 108.3 . . ?
C11 C25 H25A 108.3 . . ?
C26 C25 H25B 108.3 . . ?
C11 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C11 C27 C28 115.4(5) . . ?
C11 C27 H27A 108.4 . . ?
C28 C27 H27A 108.4 . . ?
C11 C27 H27B 108.4 . . ?
C28 C27 H27B 108.4 . . ?
H27A C27 H27B 107.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 S1 111.1(4) . . ?
C30 C29 Ge1 127.2(5) . . ?
S1 C29 Ge1 121.7(3) . . ?
C31 C30 C29 110.5(6) . . ?
C31 C30 H30 124.8 . . ?
C29 C30 H30 124.8 . . ?
C32 C31 C30 114.2(6) . . ?
C32 C31 H31 122.9 . . ?
C30 C31 H31 122.9 . . ?
C31 C32 S1 112.2(5) . . ?
C31 C32 H32 123.9 . . ?
S1 C32 H32 123.9 . . ?
C34 C33 C44 117.1(5) . . ?
C34 C33 Ge2 126.2(4) . . ?
C44 C33 Ge2 115.3(4) . . ?
C38 C34 C33 120.8(5) . . ?
C38 C34 C35 109.5(4) . . ?
C33 C34 C35 129.2(5) . . ?
C47 C35 C45 109.2(5) . . ?
C47 C35 C34 109.1(4) . . ?
C45 C35 C34 114.4(4) . . ?
C47 C35 C36 111.2(5) . . ?
C45 C35 C36 109.5(4) . . ?
C34 C35 C36 103.3(4) . . ?
C37 C36 C35 109.4(4) . . ?
C37 C36 H36A 109.8 . . ?
C35 C36 H36A 109.8 . . ?
C37 C36 H36B 109.8 . . ?
C35 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
C38 C37 C49 109.3(5) . . ?
C38 C37 C51 111.4(4) . . ?
C49 C37 C51 108.2(4) . . ?
C38 C37 C36 102.5(4) . . ?
C49 C37 C36 113.7(4) . . ?
C51 C37 C36 111.7(5) . . ?
C34 C38 C39 121.2(5) . . ?
C34 C38 C37 114.3(5) . . ?
C39 C38 C37 124.4(5) . . ?
C40 C39 C38 118.8(5) . . ?
C40 C39 H39 120.6 . . ?
C38 C39 H39 120.6 . . ?
C39 C40 C44 121.3(5) . . ?
C39 C40 C41 125.4(5) . . ?
C44 C40 C41 113.2(5) . . ?
C55 C41 C40 111.3(6) . . ?
C55 C41 C42 111.3(6) . . ?
C40 C41 C42 102.0(5) . . ?
C55 C41 C53 114.1(6) . . ?
C40 C41 C53 109.5(5) . . ?
C42 C41 C53 107.9(5) . . ?
C41 C42 C43 109.1(5) . . ?
C41 C42 H42A 109.9 . . ?
C43 C42 H42A 109.9 . . ?
C41 C42 H42B 109.9 . . ?
C43 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
C57 C43 C59 110.3(5) . . ?
C57 C43 C44 112.0(5) . . ?
C59 C43 C44 111.3(5) . . ?
C57 C43 C42 110.2(5) . . ?
C59 C43 C42 110.1(5) . . ?
C44 C43 C42 102.8(4) . . ?
C40 C44 C33 120.7(5) . . ?
C40 C44 C43 110.2(5) . . ?
C33 C44 C43 129.0(5) . . ?
C46 C45 C35 114.5(5) . . ?
C46 C45 H45A 108.6 . . ?
C35 C45 H45A 108.6 . . ?
C46 C45 H45B 108.6 . . ?
C35 C45 H45B 108.6 . . ?
H45A C45 H45B 107.6 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C35 115.7(5) . . ?
C48 C47 H47A 108.3 . . ?
C35 C47 H47A 108.3 . . ?
C48 C47 H47B 108.3 . . ?
C35 C47 H47B 108.3 . . ?
H47A C47 H47B 107.4 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C37 116.4(5) . . ?
C50 C49 H49A 108.2 . . ?
C37 C49 H49A 108.2 . . ?
C50 C49 H49B 108.2 . . ?
C37 C49 H49B 108.2 . . ?
H49A C49 H49B 107.3 . . ?
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 . . ?
C52 C51 C37 115.5(5) . . ?
C52 C51 H51A 108.4 . . ?
C37 C51 H51A 108.4 . . ?
C52 C51 H51B 108.4 . . ?
C37 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 C41 116.3(6) . . ?
C54 C53 H53A 108.2 . . ?
C41 C53 H53A 108.2 . . ?
C54 C53 H53B 108.2 . . ?
C41 C53 H53B 108.2 . . ?
H53A C53 H53B 107.4 . . ?
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 . . ?
C41 C55 C56 114.3(7) . . ?
C41 C55 H55A 108.7 . . ?
C56 C55 H55A 108.7 . . ?
C41 C55 H55B 108.7 . . ?
C56 C55 H55B 108.7 . . ?
H55A C55 H55B 107.6 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C43 116.2(6) . . ?
C58 C57 H57A 108.2 . . ?
C43 C57 H57A 108.2 . . ?
C58 C57 H57B 108.2 . . ?
C43 C57 H57B 108.2 . . ?
H57A C57 H57B 107.4 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C43 114.9(5) . . ?
C60 C59 H59A 108.5 . . ?
C43 C59 H59A 108.5 . . ?
C60 C59 H59B 108.5 . . ?
C43 C59 H59B 108.5 . . ?
H59A C59 H59B 107.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C64 S2 C61 92.6(4) . . ?
C62 C61 S2 111.5(7) . . ?
C62 C61 Ge2 127.4(8) . . ?
S2 C61 Ge2 121.0(4) . . ?
C63 C62 C61 108.9(12) . . ?
C63 C62 H62 125.6 . . ?
C61 C62 H62 125.6 . . ?
C64 C63 C62 115.8(9) . . ?
C64 C63 H63 122.1 . . ?
C62 C63 H63 122.1 . . ?
C63 C64 S2 111.1(6) . . ?
C63 C64 H64 124.5 . . ?
S2 C64 H64 124.5 . . ?
C64B S2B C61B 92.5(4) . . ?
C62B C61B S2B 111.5(7) . . ?
C62B C61B Ge2 131.0(17) . . ?
S2B C61B Ge2 117.4(13) . . ?
C63B C62B C61B 108.9(12) . . ?
C63B C62B H62B 125.5 . . ?
C61B C62B H62B 125.5 . . ?
C64B C63B C62B 115.8(10) . . ?
C64B C63B H63B 122.1 . . ?
C62B C63B H63B 122.1 . . ?
C63B C64B S2B 111.0(6) . . ?
C63B C64B H64B 124.5 . . ?
S2B C64B H64B 124.5 . . ?
C1S O1S C4S 106.82(19) . . ?
O1S C1S C2S 106.86(17) . . ?
O1S C1S H1S1 110.4 . . ?
C2S C1S H1S1 110.4 . . ?
O1S C1S H1S2 110.4 . . ?
C2S C1S H1S2 110.4 . . ?
H1S1 C1S H1S2 108.6 . . ?
C3S C2S C1S 107.09(13) . . ?
C3S C2S H2S1 110.3 . . ?
C1S C2S H2S1 110.3 . . ?
C3S C2S H2S2 110.3 . . ?
C1S C2S H2S2 110.3 . . ?
H2S1 C2S H2S2 108.6 . . ?
C2S C3S C4S 106.71(19) . . ?
C2S C3S H3S1 110.4 . . ?
C4S C3S H3S1 110.4 . . ?
C2S C3S H3S2 110.4 . . ?
C4S C3S H3S2 110.4 . . ?
H3S1 C3S H3S2 108.6 . . ?
O1S C4S C3S 105.93(19) . . ?
O1S C4S H4S1 110.5 . . ?
C3S C4S H4S1 110.5 . . ?
O1S C4S H4S2 110.5 . . ?
C3S C4S H4S2 110.5 . . ?
H4S1 C4S H4S2 108.7 . . ?
C4SB O1SB C1SB 106.7(2) . . ?
O1SB C1SB C2SB 106.18(19) . . ?
O1SB C1SB H1S3 110.5 . . ?
C2SB C1SB H1S3 110.5 . . ?
O1SB C1SB H1S4 110.5 . . ?
C2SB C1SB H1S4 110.5 . . ?
H1S3 C1SB H1S4 108.7 . . ?
C3SB C2SB C1SB 106.82(17) . . ?
C3SB C2SB H2S3 110.4 . . ?
C1SB C2SB H2S3 110.4 . . ?
C3SB C2SB H2S4 110.4 . . ?
C1SB C2SB H2S4 110.4 . . ?
H2S3 C2SB H2S4 108.6 . . ?
C2SB C3SB C4SB 107.22(14) . . ?
C2SB C3SB H3S3 110.3 . . ?
C4SB C3SB H3S3 110.3 . . ?
C2SB C3SB H3S4 110.3 . . ?
C4SB C3SB H3S4 110.3 . . ?
H3S3 C3SB H3S4 108.5 . . ?
O1SB C4SB C3SB 106.6(2) . . ?
O1SB C4SB H4S3 110.4 . . ?
C3SB C4SB H4S3 110.4 . . ?
O1SB C4SB H4S4 110.4 . . ?
C3SB C4SB H4S4 110.4 . . ?
H4S3 C4SB H4S4 108.6 . . ?
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 C29 1.967(6) . ?
Ge1 C1 1.994(5) . ?
Ge1 Ge1 2.3392(12) 2_757 ?
Ge2 C61 1.958(6) . ?
Ge2 C61B 1.958(6) . ?
Ge2 C33 1.999(5) . ?
Ge2 Ge2 2.3478(12) 2_566 ?
S1 C32 1.704(7) . ?
S1 C29 1.709(6) . ?
C1 C12 1.402(7) . ?
C1 C2 1.416(8) . ?
C2 C6 1.391(7) . ?
C2 C3 1.543(7) . ?
C3 C13 1.537(8) . ?
C3 C15 1.553(8) . ?
C3 C4 1.562(8) . ?
C4 C5 1.551(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C19 1.482(11) . ?
C5 C6 1.524(8) . ?
C5 C17 1.558(11) . ?
C6 C7 1.381(7) . ?
C7 C8 1.383(8) . ?
C7 H7 0.9500 . ?
C8 C12 1.412(7) . ?
C8 C9 1.526(7) . ?
C9 C21 1.536(7) . ?
C9 C23 1.537(8) . ?
C9 C10 1.548(9) . ?
C10 C11 1.565(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C27 1.537(7) . ?
C11 C12 1.543(8) . ?
C11 C25 1.564(8) . ?
C13 C14 1.521(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.528(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.523(11) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.388(12) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.528(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.497(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.515(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.539(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.413(8) . ?
C30 C31 1.410(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.343(10) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.414(7) . ?
C33 C44 1.419(8) . ?
C34 C38 1.389(7) . ?
C34 C35 1.557(8) . ?
C35 C47 1.542(8) . ?
C35 C45 1.551(7) . ?
C35 C36 1.565(7) . ?
C36 C37 1.559(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.518(7) . ?
C37 C49 1.550(8) . ?
C37 C51 1.553(7) . ?
C38 C39 1.391(8) . ?
C39 C40 1.381(8) . ?
C39 H39 0.9500 . ?
C40 C44 1.391(8) . ?
C40 C41 1.525(8) . ?
C41 C55 1.498(9) . ?
C41 C42 1.541(8) . ?
C41 C53 1.622(10) . ?
C42 C43 1.565(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C57 1.541(9) . ?
C43 C59 1.542(9) . ?
C43 C44 1.546(7) . ?
C45 C46 1.524(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.526(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.511(8) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.520(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.486(11) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.546(10) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.534(9) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.532(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
S2 C64 1.707(8) . ?
S2 C61 1.715(8) . ?
C61 C62 1.432(17) . ?
C62 C63 1.413(18) . ?
C62 H62 0.9500 . ?
C63 C64 1.358(12) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
S2B C64B 1.707(8) . ?
S2B C61B 1.715(8) . ?
C61B C62B 1.432(17) . ?
C62B C63B 1.412(18) . ?
C62B H62B 0.9500 . ?
C63B C64B 1.358(12) . ?
C63B H63B 0.9500 . ?
C64B H64B 0.9500 . ?
O1S C1S 1.424(2) . ?
O1S C4S 1.429(2) . ?
C1S C2S 1.4750(14) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S C3S 1.427(4) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.474(2) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
O1SB C4SB 1.427(2) . ?
O1SB C1SB 1.427(2) . ?
C1SB C2SB 1.4771(15) . ?
C1SB H1S3 0.9900 . ?
C1SB H1S4 0.9900 . ?
C2SB C3SB 1.426(4) . ?
C2SB H2S3 0.9900 . ?
C2SB H2S4 0.9900 . ?
C3SB C4SB 1.471(2) . ?
C3SB H3S3 0.9900 . ?
C3SB H3S4 0.9900 . ?
C4SB H4S3 0.9900 . ?
C4SB H4S4 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
C12 C1 C2 C6 -2.6(8) . . . . ?
Ge1 C1 C2 C6 163.7(4) . . . . ?
C12 C1 C2 C3 172.8(5) . . . . ?
Ge1 C1 C2 C3 -21.0(8) . . . . ?
C6 C2 C3 C13 120.2(5) . . . . ?
C1 C2 C3 C13 -55.6(7) . . . . ?
C6 C2 C3 C15 -117.0(5) . . . . ?
C1 C2 C3 C15 67.3(8) . . . . ?
C6 C2 C3 C4 0.8(6) . . . . ?
C1 C2 C3 C4 -174.9(6) . . . . ?
C13 C3 C4 C5 -122.7(6) . . . . ?
C2 C3 C4 C5 -3.6(7) . . . . ?
C15 C3 C4 C5 116.0(6) . . . . ?
C3 C4 C5 C19 -119.8(7) . . . . ?
C3 C4 C5 C6 4.7(7) . . . . ?
C3 C4 C5 C17 120.0(6) . . . . ?
C1 C2 C6 C7 -1.1(9) . . . . ?
C3 C2 C6 C7 -177.3(5) . . . . ?
C1 C2 C6 C5 178.5(6) . . . . ?
C3 C2 C6 C5 2.3(7) . . . . ?
C19 C5 C6 C7 -56.4(9) . . . . ?
C4 C5 C6 C7 175.3(6) . . . . ?
C17 C5 C6 C7 59.4(8) . . . . ?
C19 C5 C6 C2 124.0(6) . . . . ?
C4 C5 C6 C2 -4.3(7) . . . . ?
C17 C5 C6 C2 -120.2(6) . . . . ?
C2 C6 C7 C8 1.6(9) . . . . ?
C5 C6 C7 C8 -177.9(6) . . . . ?
C6 C7 C8 C12 1.6(8) . . . . ?
C6 C7 C8 C9 -175.3(5) . . . . ?
C7 C8 C9 C21 -42.2(8) . . . . ?
C12 C8 C9 C21 140.7(5) . . . . ?
C7 C8 C9 C23 83.2(6) . . . . ?
C12 C8 C9 C23 -93.9(5) . . . . ?
C7 C8 C9 C10 -162.7(5) . . . . ?
C12 C8 C9 C10 20.1(6) . . . . ?
C8 C9 C10 C11 -19.6(6) . . . . ?
C21 C9 C10 C11 -140.6(5) . . . . ?
C23 C9 C10 C11 94.5(5) . . . . ?
C9 C10 C11 C27 -109.1(5) . . . . ?
C9 C10 C11 C12 12.8(6) . . . . ?
C9 C10 C11 C25 128.9(5) . . . . ?
C2 C1 C12 C8 5.7(8) . . . . ?
Ge1 C1 C12 C8 -159.0(4) . . . . ?
C2 C1 C12 C11 -168.3(5) . . . . ?
Ge1 C1 C12 C11 26.9(8) . . . . ?
C7 C8 C12 C1 -5.3(8) . . . . ?
C9 C8 C12 C1 172.0(5) . . . . ?
C7 C8 C12 C11 169.8(5) . . . . ?
C9 C8 C12 C11 -12.9(6) . . . . ?
C27 C11 C12 C1 -65.0(7) . . . . ?
C25 C11 C12 C1 57.9(7) . . . . ?
C10 C11 C12 C1 174.2(5) . . . . ?
C27 C11 C12 C8 120.5(5) . . . . ?
C25 C11 C12 C8 -116.6(5) . . . . ?
C10 C11 C12 C8 -0.2(6) . . . . ?
C2 C3 C13 C14 -54.2(7) . . . . ?
C15 C3 C13 C14 -178.5(5) . . . . ?
C4 C3 C13 C14 60.2(7) . . . . ?
C13 C3 C15 C16 -59.0(7) . . . . ?
C2 C3 C15 C16 177.3(5) . . . . ?
C4 C3 C15 C16 63.4(7) . . . . ?
C19 C5 C17 C18 -60.6(10) . . . . ?
C6 C5 C17 C18 178.5(8) . . . . ?
C4 C5 C17 C18 67.8(10) . . . . ?
C6 C5 C19 C20 -57.3(9) . . . . ?
C4 C5 C19 C20 61.7(9) . . . . ?
C17 C5 C19 C20 -175.6(7) . . . . ?
C8 C9 C21 C22 -179.5(5) . . . . ?
C23 C9 C21 C22 57.5(7) . . . . ?
C10 C9 C21 C22 -64.9(7) . . . . ?
C8 C9 C23 C24 -66.3(6) . . . . ?
C21 C9 C23 C24 59.3(7) . . . . ?
C10 C9 C23 C24 -176.2(5) . . . . ?
C27 C11 C25 C26 175.7(5) . . . . ?
C12 C11 C25 C26 50.9(6) . . . . ?
C10 C11 C25 C26 -61.4(6) . . . . ?
C12 C11 C27 C28 -177.3(5) . . . . ?
C25 C11 C27 C28 60.3(6) . . . . ?
C10 C11 C27 C28 -61.4(7) . . . . ?
C32 S1 C29 C30 0.7(5) . . . . ?
C32 S1 C29 Ge1 179.3(4) . . . . ?
S1 C29 C30 C31 -1.1(6) . . . . ?
Ge1 C29 C30 C31 -179.5(4) . . . . ?
C29 C30 C31 C32 1.0(8) . . . . ?
C30 C31 C32 S1 -0.5(8) . . . . ?
C29 S1 C32 C31 -0.1(5) . . . . ?
C44 C33 C34 C38 2.8(8) . . . . ?
Ge2 C33 C34 C38 -163.4(4) . . . . ?
C44 C33 C34 C35 -168.5(5) . . . . ?
Ge2 C33 C34 C35 25.4(8) . . . . ?
C38 C34 C35 C47 -111.1(5) . . . . ?
C33 C34 C35 C47 60.9(7) . . . . ?
C38 C34 C35 C45 126.2(5) . . . . ?
C33 C34 C35 C45 -61.8(7) . . . . ?
C38 C34 C35 C36 7.2(6) . . . . ?
C33 C34 C35 C36 179.2(5) . . . . ?
C47 C35 C36 C37 115.0(5) . . . . ?
C45 C35 C36 C37 -124.2(5) . . . . ?
C34 C35 C36 C37 -1.9(6) . . . . ?
C35 C36 C37 C38 -3.5(6) . . . . ?
C35 C36 C37 C49 114.4(5) . . . . ?
C35 C36 C37 C51 -122.8(5) . . . . ?
C33 C34 C38 C39 -0.2(8) . . . . ?
C35 C34 C38 C39 172.6(5) . . . . ?
C33 C34 C38 C37 176.8(5) . . . . ?
C35 C34 C38 C37 -10.4(6) . . . . ?
C49 C37 C38 C34 -112.2(5) . . . . ?
C51 C37 C38 C34 128.3(5) . . . . ?
C36 C37 C38 C34 8.6(6) . . . . ?
C49 C37 C38 C39 64.7(7) . . . . ?
C51 C37 C38 C39 -54.8(7) . . . . ?
C36 C37 C38 C39 -174.5(5) . . . . ?
C34 C38 C39 C40 -2.3(8) . . . . ?
C37 C38 C39 C40 -179.0(5) . . . . ?
C38 C39 C40 C44 2.1(9) . . . . ?
C38 C39 C40 C41 178.6(6) . . . . ?
C39 C40 C41 C55 50.1(9) . . . . ?
C44 C40 C41 C55 -133.1(6) . . . . ?
C39 C40 C41 C42 168.8(6) . . . . ?
C44 C40 C41 C42 -14.4(7) . . . . ?
C39 C40 C41 C53 -77.0(7) . . . . ?
C44 C40 C41 C53 99.7(6) . . . . ?
C55 C41 C42 C43 135.2(6) . . . . ?
C40 C41 C42 C43 16.4(7) . . . . ?
C53 C41 C42 C43 -98.9(6) . . . . ?
C41 C42 C43 C57 106.4(6) . . . . ?
C41 C42 C43 C59 -131.8(6) . . . . ?
C41 C42 C43 C44 -13.1(7) . . . . ?
C39 C40 C44 C33 0.6(9) . . . . ?
C41 C40 C44 C33 -176.4(5) . . . . ?
C39 C40 C44 C43 -176.4(5) . . . . ?
C41 C40 C44 C43 6.6(7) . . . . ?
C34 C33 C44 C40 -2.9(8) . . . . ?
Ge2 C33 C44 C40 164.7(4) . . . . ?
C34 C33 C44 C43 173.4(5) . . . . ?
Ge2 C33 C44 C43 -18.9(7) . . . . ?
C57 C43 C44 C40 -114.1(6) . . . . ?
C59 C43 C44 C40 121.9(5) . . . . ?
C42 C43 C44 C40 4.1(7) . . . . ?
C57 C43 C44 C33 69.2(8) . . . . ?
C59 C43 C44 C33 -54.8(7) . . . . ?
C42 C43 C44 C33 -172.6(6) . . . . ?
C47 C35 C45 C46 56.9(6) . . . . ?
C34 C35 C45 C46 179.5(5) . . . . ?
C36 C35 C45 C46 -65.1(6) . . . . ?
C45 C35 C47 C48 177.2(5) . . . . ?
C34 C35 C47 C48 51.5(6) . . . . ?
C36 C35 C47 C48 -61.9(6) . . . . ?
C38 C37 C49 C50 55.7(6) . . . . ?
C51 C37 C49 C50 177.2(5) . . . . ?
C36 C37 C49 C50 -58.1(7) . . . . ?
C38 C37 C51 C52 -176.2(5) . . . . ?
C49 C37 C51 C52 63.7(7) . . . . ?
C36 C37 C51 C52 -62.2(7) . . . . ?
C55 C41 C53 C54 -56.8(8) . . . . ?
C40 C41 C53 C54 68.7(7) . . . . ?
C42 C41 C53 C54 179.0(6) . . . . ?
C40 C41 C55 C56 177.5(7) . . . . ?
C42 C41 C55 C56 64.5(10) . . . . ?
C53 C41 C55 C56 -57.9(9) . . . . ?
C59 C43 C57 C58 -59.0(7) . . . . ?
C44 C43 C57 C58 176.5(6) . . . . ?
C42 C43 C57 C58 62.8(7) . . . . ?
C57 C43 C59 C60 -177.3(5) . . . . ?
C44 C43 C59 C60 -52.3(7) . . . . ?
C42 C43 C59 C60 60.9(7) . . . . ?
C64 S2 C61 C62 3.7(11) . . . . ?
C64 S2 C61 Ge2 -178.1(8) . . . . ?
S2 C61 C62 C63 -5.5(16) . . . . ?
Ge2 C61 C62 C63 176.4(11) . . . . ?
C61 C62 C63 C64 5.2(18) . . . . ?
C62 C63 C64 S2 -2.6(14) . . . . ?
C61 S2 C64 C63 -0.7(8) . . . . ?
C64B S2B C61B C62B -5(3) . . . . ?
C64B S2B C61B Ge2 171(4) . . . . ?
S2B C61B C62B C63B 5(5) . . . . ?
Ge2 C61B C62B C63B -171(6) . . . . ?
C61B C62B C63B C64B -2(6) . . . . ?
C62B C63B C64B S2B -1(6) . . . . ?
C61B S2B C64B C63B 4(4) . . . . ?
C4S O1S C1S C2S -22.2(10) . . . . ?
O1S C1S C2S C3S 9.2(13) . . . . ?
C1S C2S C3S C4S 6.9(13) . . . . ?
C1S O1S C4S C3S 26.4(9) . . . . ?
C2S C3S C4S O1S -20.5(12) . . . . ?
C4SB O1SB C1SB C2SB -25.5(10) . . . . ?
O1SB C1SB C2SB C3SB 17.1(14) . . . . ?
C1SB C2SB C3SB C4SB -2.3(16) . . . . ?
C1SB O1SB C4SB C3SB 24.2(11) . . . . ?
C2SB C3SB C4SB O1SB -13.3(15) . . . . ?
