# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Eind-Ph-Ge-Ge-Ph-Eind-200K
_database_code_depnum_ccdc_archive 'CCDC 2077117'
loop_
_audit_author_name
_audit_author_address
'Daisuke Hashizume'
;RIKEN Center for Emergent Matter Science (CEMS)
Japan
;
_audit_update_record             
;
2021-04-13 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        diphenyldigermene
_chemical_name_common            ?
_chemical_melting_point          '488-490 (dec.)'
_chemical_formula_moiety         'C68 H100 Ge2'
_chemical_formula_sum            'C68 H100 Ge2'
_chemical_formula_weight         1062.65

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.7901(13)
_cell_length_b                   10.5043(12)
_cell_length_c                   16.1645(17)
_cell_angle_alpha                108.141(7)
_cell_angle_beta                 100.768(7)
_cell_angle_gamma                98.913(9)
_cell_volume                     1510.9(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    200
_cell_measurement_reflns_used    4954
_cell_measurement_theta_min      2.6537
_cell_measurement_theta_max      32.3589

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_F_000             572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.068
_exptl_absorpt_coefficient_mu    1.033
_shelx_estimated_absorpt_T_min   0.906
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9059
_exptl_absorpt_correction_T_max  0.9501
_exptl_absorpt_process_details   Numabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine-focus rotating anode'
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            38970
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.654
_diffrn_reflns_theta_max         30.055
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8831
_reflns_number_gt                7259
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_solution    SIR-2004
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXLE
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0665P)²+0.7359P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8831
_refine_ls_number_parameters     354
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1467
_refine_ls_wR_factor_gt          0.1366
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Ge1A Ge 0.02142(3) 0.48557(2) 0.43060(2) 0.03703(9) Uani 0.9374(6) 1 d . . P A
1
C29A C 0.1682(3) 0.6331(3) 0.4282(2) 0.0421(5) Uani 0.9374(6) 1 d . . P A 1
C30A C 0.2804(3) 0.7027(3) 0.5026(2) 0.0504(6) Uani 0.9374(6) 1 d . . P A 1
H30A H 0.284606 0.680783 0.555662 0.060 Uiso 0.9374(6) 1 calc R U P A 1
C31A C 0.3876(4) 0.8051(4) 0.5008(3) 0.0657(9) Uani 0.9374(6) 1 d . . P A 1
H31A H 0.464265 0.853580 0.552510 0.079 Uiso 0.9374(6) 1 calc R U P A 1
C32A C 0.3815(4) 0.8356(4) 0.4231(3) 0.0688(10) Uani 0.9374(6) 1 d . . P A 1
H32A H 0.455053 0.904188 0.420912 0.083 Uiso 0.9374(6) 1 calc R U P A 1
C33A C 0.2691(5) 0.7669(4) 0.3489(3) 0.0689(9) Uani 0.9374(6) 1 d . . P A 1
H33A H 0.263258 0.790757 0.296466 0.083 Uiso 0.9374(6) 1 calc R U P A 1
C34A C 0.1641(4) 0.6629(3) 0.3502(2) 0.0555(7) Uani 0.9374(6) 1 d . . P A 1
H34A H 0.089566 0.612242 0.297747 0.067 Uiso 0.9374(6) 1 calc R U P A 1
Ge1B Ge -0.1127(4) 0.4515(4) 0.4579(2) 0.03703(9) Uani 0.0626(6) 1 d D . P A 2
C29B C -0.213(3) 0.351(2) 0.5201(18) 0.0421(5) Uani 0.0626(6) 1 d DG . P A 2
C30B C -0.346(3) 0.261(3) 0.481(2) 0.0504(6) Uani 0.0626(6) 1 d G . P A 2
H30B H -0.397610 0.253929 0.422611 0.060 Uiso 0.0626(6) 1 calc R U P A 2
C31B C -0.405(4) 0.182(4) 0.526(3) 0.0657(9) Uani 0.0626(6) 1 d G . P A 2
H31B H -0.495911 0.121241 0.498697 0.079 Uiso 0.0626(6) 1 calc R U P A 2
C32B C -0.330(6) 0.193(4) 0.610(3) 0.0688(10) Uani 0.0626(6) 1 d G . P A 2
H32B H -0.369549 0.139150 0.641361 0.083 Uiso 0.0626(6) 1 calc R U P A 2
C33B C -0.196(6) 0.282(5) 0.650(2) 0.0689(9) Uani 0.0626(6) 1 d G . P A 2
H33B H -0.144886 0.289747 0.707939 0.083 Uiso 0.0626(6) 1 calc R U P A 2
C34B C -0.138(3) 0.361(3) 0.605(2) 0.0555(7) Uani 0.0626(6) 1 d G . P A 2
H34B H -0.046583 0.422437 0.631855 0.067 Uiso 0.0626(6) 1 calc R U P A 2
C1 C -0.1267(3) 0.4331(2) 0.31642(14) 0.0371(4) Uani 1 1 d D . . . .
C2 C -0.1181(3) 0.3171(2) 0.24583(14) 0.0378(5) Uani 1 1 d . . . . .
C3 C -0.0404(3) 0.2015(2) 0.25134(16) 0.0451(5) Uani 1 1 d . . . . .
C4 C -0.0738(3) 0.1058(3) 0.15095(17) 0.0542(7) Uani 1 1 d . . . . .
H4A H 0.016589 0.098545 0.132674 0.065 Uiso 1 1 calc R U . . .
H4B H -0.124696 0.012392 0.143808 0.065 Uiso 1 1 calc R U . . .
C5 C -0.1666(3) 0.1641(2) 0.09056(15) 0.0443(5) Uani 1 1 d D . . . .
C6 C -0.1925(3) 0.2892(2) 0.15763(15) 0.0395(5) Uani 1 1 d . . . . .
C7 C -0.2761(3) 0.3747(2) 0.13718(15) 0.0463(6) Uani 1 1 d . . . . .
H7 H -0.323976 0.357120 0.076581 0.056 Uiso 1 1 calc R U . . .
C8 C -0.2897(3) 0.4863(2) 0.20569(15) 0.0429(5) Uani 1 1 d . . . . .
C9 C -0.3733(4) 0.5908(3) 0.19147(16) 0.0563(7) Uani 1 1 d . . . . .
C10 C -0.3603(3) 0.6857(3) 0.28889(16) 0.0510(6) Uani 1 1 d . . . . .
H10A H -0.456442 0.682975 0.300344 0.061 Uiso 1 1 calc R U . . .
H10B H -0.316662 0.781785 0.297099 0.061 Uiso 1 1 calc R U . . .
C11 C -0.2659(3) 0.6367(2) 0.35661(14) 0.0391(5) Uani 1 1 d . . . . .
C12 C -0.2191(3) 0.5160(2) 0.29497(14) 0.0381(5) Uani 1 1 d . . . . .
C13 C 0.1235(3) 0.2529(3) 0.2892(2) 0.0587(7) Uani 1 1 d . . . . .
H13A H 0.160248 0.307873 0.254819 0.070 Uiso 1 1 calc R U . . .
H13B H 0.143274 0.315075 0.352401 0.070 Uiso 1 1 calc R U . . .
C14 C 0.2062(4) 0.1404(4) 0.2861(2) 0.0755(10) Uani 1 1 d . . . . .
H14A H 0.171247 0.085134 0.319985 0.113 Uiso 1 1 calc R U . . .
H14B H 0.308064 0.182601 0.312891 0.113 Uiso 1 1 calc R U . . .
H14C H 0.192433 0.081192 0.223489 0.113 Uiso 1 1 calc R U . . .
C15 C -0.1045(3) 0.1272(3) 0.30807(19) 0.0544(7) Uani 1 1 d . . . . .
H15A H -0.060996 0.047511 0.305836 0.065 Uiso 1 1 calc R U . . .
H15B H -0.076677 0.190615 0.371357 0.065 Uiso 1 1 calc R U . . .
C16 C -0.2655(4) 0.0758(3) 0.2806(2) 0.0677(8) Uani 1 1 d . . . . .
H16A H -0.310572 0.152560 0.279475 0.102 Uiso 1 1 calc R U . . .
H16B H -0.295914 0.037164 0.323844 0.102 Uiso 1 1 calc R U . . .
H16C H -0.294175 0.004595 0.220567 0.102 Uiso 1 1 calc R U . . .
C17 C -0.0921(5) 0.2082(6) 0.0232(3) 0.0608(13) Uani 0.860(7) 1 d D U P B 3
H17A H -0.064544 0.127239 -0.014710 0.073 Uiso 0.860(7) 1 calc R U P B 3
H17B H -0.162749 0.234610 -0.016967 0.073 Uiso 0.860(7) 1 calc R U P B 3
C18 C 0.0393(6) 0.3260(4) 0.0649(3) 0.0824(15) Uani 0.860(7) 1 d D U P B 3
H18A H 0.012212 0.409642 0.097833 0.124 Uiso 0.860(7) 1 calc R U P B 3
H18B H 0.081240 0.341489 0.017328 0.124 Uiso 0.860(7) 1 calc R U P B 3
H18C H 0.109399 0.302825 0.106329 0.124 Uiso 0.860(7) 1 calc R U P B 3
C17B C -0.0514(19) 0.199(3) 0.041(2) 0.059(8) Uani 0.140(7) 1 d D U P B 4
H17C H 0.039188 0.249821 0.086974 0.071 Uiso 0.140(7) 1 calc R U P B 4
H17D H -0.034820 0.112104 0.002947 0.071 Uiso 0.140(7) 1 calc R U P B 4
C18B C -0.087(3) 0.284(2) -0.0172(15) 0.076(6) Uani 0.140(7) 1 d D U P B 4
H18D H -0.171933 0.232735 -0.065946 0.114 Uiso 0.140(7) 1 calc R U P B 4
H18E H -0.006100 0.304449 -0.042660 0.114 Uiso 0.140(7) 1 calc R U P B 4
H18F H -0.104702 0.370852 0.019450 0.114 Uiso 0.140(7) 1 calc R U P B 4
C19 C -0.3093(3) 0.0628(3) 0.03537(18) 0.0543(7) Uani 1 1 d . . . . .
H19A H -0.362853 0.041902 0.077578 0.065 Uiso 1 1 calc R U . . .
H19B H -0.365916 0.108961 0.001374 0.065 Uiso 1 1 calc R U . . .
C20 C -0.2981(4) -0.0731(3) -0.0310(2) 0.0730(10) Uani 1 1 d . . . . .
H20A H -0.255747 -0.055088 -0.077689 0.110 Uiso 1 1 calc R U . . .
H20B H -0.393635 -0.133492 -0.058757 0.110 Uiso 1 1 calc R U . . .
H20C H -0.237830 -0.117832 0.001075 0.110 Uiso 1 1 calc R U . . .
C21 C -0.2968(5) 0.6712(3) 0.13878(19) 0.0807(13) Uani 1 1 d . . . . .
H21A H -0.317034 0.609232 0.075460 0.097 Uiso 1 1 calc R U . . .
H21B H -0.341044 0.749846 0.138852 0.097 Uiso 1 1 calc R U . . .
C22 C -0.1382(6) 0.7254(4) 0.1731(3) 0.0868(13) Uani 1 1 d . . . . .
H22A H -0.115417 0.784532 0.236481 0.130 Uiso 1 1 calc R U . . .
H22B H -0.104268 0.778830 0.137925 0.130 Uiso 1 1 calc R U . . .
H22C H -0.091329 0.648244 0.167335 0.130 Uiso 1 1 calc R U . . .
C23 C -0.5278(4) 0.5215(4) 0.1403(2) 0.0763(11) Uani 1 1 d . . . . .
H23A H -0.571676 0.471584 0.175070 0.092 Uiso 1 1 calc R U . . .
H23B H -0.528531 0.452450 0.082130 0.092 Uiso 1 1 calc R U . . .
C24 C -0.6201(5) 0.6195(5) 0.1217(2) 0.1038(17) Uani 1 1 d . . . . .
H24A H -0.611126 0.694860 0.177848 0.156 Uiso 1 1 calc R U . . .
H24B H -0.720195 0.569157 0.096895 0.156 Uiso 1 1 calc R U . . .
H24C H -0.588184 0.657076 0.078325 0.156 Uiso 1 1 calc R U . . .
C25 C -0.1413(3) 0.7573(2) 0.41975(16) 0.0433(5) Uani 1 1 d . . . . .
H25A H -0.081182 0.723731 0.461005 0.052 Uiso 1 1 calc R U . . .
H25B H -0.081586 0.786938 0.382993 0.052 Uiso 1 1 calc R U . . .
C26 C -0.1869(3) 0.8826(3) 0.47599(18) 0.0532(6) Uani 1 1 d . . . . .
H26A H -0.242687 0.919727 0.435948 0.080 Uiso 1 1 calc R U . . .
H26B H -0.101866 0.953265 0.514745 0.080 Uiso 1 1 calc R U . . .
H26C H -0.245300 0.854990 0.513269 0.080 Uiso 1 1 calc R U . . .
C27 C -0.3531(3) 0.5833(3) 0.41436(16) 0.0435(5) Uani 1 1 d . . . . .
H27A H -0.287878 0.555337 0.456568 0.052 Uiso 1 1 calc R U . . .
H27B H -0.386947 0.660931 0.450916 0.052 Uiso 1 1 calc R U . . .
C28 C -0.4815(3) 0.4636(3) 0.3643(2) 0.0607(7) Uani 1 1 d . . . . .
H28A H -0.554611 0.493799 0.329567 0.091 Uiso 1 1 calc R U . . .
H28B H -0.520705 0.431357 0.407675 0.091 Uiso 1 1 calc R U . . .
H28C H -0.451884 0.388406 0.323553 0.091 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ge1A C29A 1.959(3) . ?
Ge1A C1 1.983(2) . ?
Ge1A Ge1A 2.2954(5) 2_566 ?
C29A C30A 1.378(4) . ?
C29A C34A 1.386(4) . ?
C30A C31A 1.393(5) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.384(6) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.376(5) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.387(5) . ?
C33A H33A 0.9500 . ?
C34A H34A 0.9500 . ?
Ge1B C29B 1.9501(10) . ?
Ge1B C1 2.210(4) . ?
Ge1B Ge1B 2.253(8) 2_566 ?
C29B C30B 1.3900 . ?
C29B C34B 1.3900 . ?
C30B C31B 1.3900 . ?
C30B H30B 0.9500 . ?
C31B C32B 1.3900 . ?
C31B H31B 0.9500 . ?
C32B C33B 1.3900 . ?
C32B H32B 0.9500 . ?
C33B C34B 1.3900 . ?
C33B H33B 0.9500 . ?
C34B H34B 0.9500 . ?
C1 C2 1.412(3) . ?
C1 C12 1.419(3) . ?
C2 C6 1.391(3) . ?
C2 C3 1.546(3) . ?
C3 C15 1.534(4) . ?
C3 C13 1.549(4) . ?
C3 C4 1.561(3) . ?
C4 C5 1.539(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.512(3) . ?
C5 C19 1.537(4) . ?
C5 C17B 1.561(5) . ?
C5 C17 1.562(4) . ?
C6 C7 1.377(3) . ?
C7 C8 1.384(3) . ?
C7 H7 0.9500 . ?
C8 C12 1.392(3) . ?
C8 C9 1.514(3) . ?
C9 C23 1.523(5) . ?
C9 C10 1.549(3) . ?
C9 C21 1.578(5) . ?
C10 C11 1.562(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.541(3) . ?
C11 C25 1.545(3) . ?
C11 C27 1.546(3) . ?
C13 C14 1.527(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.516(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.518(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17B C18B 1.518(7) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19 C20 1.529(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.500(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.532(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.532(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.521(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

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
C29A Ge1A C1 105.35(11) . . ?
C29A Ge1A Ge1A 114.60(9) . 2_566 ?
C1 Ge1A Ge1A 125.52(7) . 2_566 ?
C30A C29A C34A 119.6(3) . . ?
C30A C29A Ge1A 120.1(2) . . ?
C34A C29A Ge1A 120.2(2) . . ?
C29A C30A C31A 120.6(3) . . ?
C29A C30A H30A 119.7 . . ?
C31A C30A H30A 119.7 . . ?
C32A C31A C30A 119.4(4) . . ?
C32A C31A H31A 120.3 . . ?
C30A C31A H31A 120.3 . . ?
C33A C32A C31A 120.1(3) . . ?
C33A C32A H32A 119.9 . . ?
C31A C32A H32A 119.9 . . ?
C32A C33A C34A 120.3(3) . . ?
C32A C33A H33A 119.8 . . ?
C34A C33A H33A 119.8 . . ?
C29A C34A C33A 119.9(3) . . ?
C29A C34A H34A 120.1 . . ?
C33A C34A H34A 120.1 . . ?
C29B Ge1B C1 135.9(9) . . ?
C29B Ge1B Ge1B 108.5(10) . 2_566 ?
C1 Ge1B Ge1B 110.4(3) . 2_566 ?
C30B C29B C34B 120.0 . . ?
C30B C29B Ge1B 123(2) . . ?
C34B C29B Ge1B 116(2) . . ?
C29B C30B C31B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C32B C31B C30B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C33B C32B C31B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C32B C33B C34B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C33B C34B C29B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C29B C34B H34B 120.0 . . ?
C2 C1 C12 117.75(19) . . ?
C2 C1 Ge1A 115.68(16) . . ?
C12 C1 Ge1A 125.28(15) . . ?
C2 C1 Ge1B 127.07(18) . . ?
C12 C1 Ge1B 107.53(18) . . ?
C6 C2 C1 121.0(2) . . ?
C6 C2 C3 110.24(18) . . ?
C1 C2 C3 128.7(2) . . ?
C15 C3 C2 109.1(2) . . ?
C15 C3 C13 110.5(2) . . ?
C2 C3 C13 113.6(2) . . ?
C15 C3 C4 111.5(2) . . ?
C2 C3 C4 102.83(19) . . ?
C13 C3 C4 109.2(2) . . ?
C5 C4 C3 110.04(19) . . ?
C5 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C6 C5 C19 110.3(2) . . ?
C6 C5 C4 102.84(18) . . ?
C19 C5 C4 112.7(2) . . ?
C6 C5 C17B 113.6(12) . . ?
C19 C5 C17B 119.3(13) . . ?
C4 C5 C17B 96.2(6) . . ?
C6 C5 C17 109.7(3) . . ?
C19 C5 C17 107.3(3) . . ?
C4 C5 C17 114.0(3) . . ?
C7 C6 C2 120.6(2) . . ?
C7 C6 C5 125.6(2) . . ?
C2 C6 C5 113.7(2) . . ?
C6 C7 C8 119.4(2) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C7 C8 C12 121.7(2) . . ?
C7 C8 C9 124.4(2) . . ?
C12 C8 C9 113.88(19) . . ?
C8 C9 C23 111.2(2) . . ?
C8 C9 C10 102.65(19) . . ?
C23 C9 C10 112.3(3) . . ?
C8 C9 C21 108.1(3) . . ?
C23 C9 C21 111.0(3) . . ?
C10 C9 C21 111.3(2) . . ?
C9 C10 C11 109.53(19) . . ?
C9 C10 H10A 109.8 . . ?
C11 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
C11 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C12 C11 C25 114.3(2) . . ?
C12 C11 C27 109.23(18) . . ?
C25 C11 C27 108.70(18) . . ?
C12 C11 C10 103.33(17) . . ?
C25 C11 C10 109.7(2) . . ?
C27 C11 C10 111.6(2) . . ?
C8 C12 C1 119.50(19) . . ?
C8 C12 C11 109.95(19) . . ?
C1 C12 C11 130.45(19) . . ?
C14 C13 C3 115.3(3) . . ?
C14 C13 H13A 108.4 . . ?
C3 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
C3 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
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 116.1(2) . . ?
C16 C15 H15A 108.3 . . ?
C3 C15 H15A 108.3 . . ?
C16 C15 H15B 108.3 . . ?
C3 C15 H15B 108.3 . . ?
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 116.0(3) . . ?
C18 C17 H17A 108.3 . . ?
C5 C17 H17A 108.3 . . ?
C18 C17 H17B 108.3 . . ?
C5 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
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 . . ?
C18B C17B C5 115.9(4) . . ?
C18B C17B H17C 108.3 . . ?
C5 C17B H17C 108.3 . . ?
C18B C17B H17D 108.3 . . ?
C5 C17B H17D 108.3 . . ?
H17C C17B H17D 107.4 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C20 C19 C5 115.7(2) . . ?
C20 C19 H19A 108.4 . . ?
C5 C19 H19A 108.4 . . ?
C20 C19 H19B 108.4 . . ?
C5 C19 H19B 108.4 . . ?
H19A C19 H19B 107.4 . . ?
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 117.0(3) . . ?
C22 C21 H21A 108.0 . . ?
C9 C21 H21A 108.0 . . ?
C22 C21 H21B 108.0 . . ?
C9 C21 H21B 108.0 . . ?
H21A C21 H21B 107.3 . . ?
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 . . ?
C9 C23 C24 114.8(3) . . ?
C9 C23 H23A 108.6 . . ?
C24 C23 H23A 108.6 . . ?
C9 C23 H23B 108.6 . . ?
C24 C23 H23B 108.6 . . ?
H23A C23 H23B 107.5 . . ?
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 114.8(2) . . ?
C26 C25 H25A 108.6 . . ?
C11 C25 H25A 108.6 . . ?
C26 C25 H25B 108.6 . . ?
C11 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
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 . . ?
C28 C27 C11 116.9(2) . . ?
C28 C27 H27A 108.1 . . ?
C11 C27 H27A 108.1 . . ?
C28 C27 H27B 108.1 . . ?
C11 C27 H27B 108.1 . . ?
H27A C27 H27B 107.3 . . ?
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 . . ?

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
C34A C29A C30A C31A 1.6(4) . . . . ?
Ge1A C29A C30A C31A 178.1(2) . . . . ?
C29A C30A C31A C32A -0.6(5) . . . . ?
C30A C31A C32A C33A 1.1(5) . . . . ?
C31A C32A C33A C34A -2.6(5) . . . . ?
C30A C29A C34A C33A -3.0(4) . . . . ?
Ge1A C29A C34A C33A -179.6(2) . . . . ?
C32A C33A C34A C29A 3.5(5) . . . . ?
C34B C29B C30B C31B 0.0 . . . . ?
Ge1B C29B C30B C31B 173(2) . . . . ?
C29B C30B C31B C32B 0.0 . . . . ?
C30B C31B C32B C33B 0.0 . . . . ?
C31B C32B C33B C34B 0.0 . . . . ?
C32B C33B C34B C29B 0.0 . . . . ?
C30B C29B C34B C33B 0.0 . . . . ?
Ge1B C29B C34B C33B -174(2) . . . . ?
C12 C1 C2 C6 3.0(4) . . . . ?
Ge1A C1 C2 C6 -164.67(19) . . . . ?
Ge1B C1 C2 C6 148.5(2) . . . . ?
C12 C1 C2 C3 -172.7(2) . . . . ?
Ge1A C1 C2 C3 19.7(3) . . . . ?
Ge1B C1 C2 C3 -27.2(4) . . . . ?
C6 C2 C3 C15 -115.1(2) . . . . ?
C1 C2 C3 C15 61.0(3) . . . . ?
C6 C2 C3 C13 121.2(2) . . . . ?
C1 C2 C3 C13 -62.7(4) . . . . ?
C6 C2 C3 C4 3.3(3) . . . . ?
C1 C2 C3 C4 179.4(3) . . . . ?
C15 C3 C4 C5 116.7(3) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C13 C3 C4 C5 -121.0(3) . . . . ?
C3 C4 C5 C6 -3.0(3) . . . . ?
C3 C4 C5 C19 -121.7(2) . . . . ?
C3 C4 C5 C17B 113.0(13) . . . . ?
C3 C4 C5 C17 115.7(3) . . . . ?
C1 C2 C6 C7 0.2(4) . . . . ?
C3 C2 C6 C7 176.6(2) . . . . ?
C1 C2 C6 C5 177.9(2) . . . . ?
C3 C2 C6 C5 -5.7(3) . . . . ?
C19 C5 C6 C7 -56.7(4) . . . . ?
C4 C5 C6 C7 -177.1(3) . . . . ?
C17B C5 C6 C7 80.2(9) . . . . ?
C17 C5 C6 C7 61.3(4) . . . . ?
C19 C5 C6 C2 125.7(2) . . . . ?
C4 C5 C6 C2 5.4(3) . . . . ?
C17B C5 C6 C2 -97.4(9) . . . . ?
C17 C5 C6 C2 -116.3(3) . . . . ?
C2 C6 C7 C8 -2.3(4) . . . . ?
C5 C6 C7 C8 -179.7(3) . . . . ?
C6 C7 C8 C12 1.0(4) . . . . ?
C6 C7 C8 C9 177.4(3) . . . . ?
C7 C8 C9 C23 56.6(4) . . . . ?
C12 C8 C9 C23 -126.8(3) . . . . ?
C7 C8 C9 C10 176.8(3) . . . . ?
C12 C8 C9 C10 -6.6(3) . . . . ?
C7 C8 C9 C21 -65.5(4) . . . . ?
C12 C8 C9 C21 111.1(3) . . . . ?
C8 C9 C10 C11 1.8(3) . . . . ?
C23 C9 C10 C11 121.2(3) . . . . ?
C21 C9 C10 C11 -113.7(3) . . . . ?
C9 C10 C11 C12 2.9(3) . . . . ?
C9 C10 C11 C25 125.1(2) . . . . ?
C9 C10 C11 C27 -114.4(3) . . . . ?
C7 C8 C12 C1 2.3(4) . . . . ?
C9 C8 C12 C1 -174.4(2) . . . . ?
C7 C8 C12 C11 -174.4(2) . . . . ?
C9 C8 C12 C11 8.9(3) . . . . ?
C2 C1 C12 C8 -4.2(4) . . . . ?
Ge1A C1 C12 C8 162.18(19) . . . . ?
Ge1B C1 C12 C8 -155.9(2) . . . . ?
C2 C1 C12 C11 171.7(2) . . . . ?
Ge1A C1 C12 C11 -21.9(4) . . . . ?
Ge1B C1 C12 C11 20.0(3) . . . . ?
C25 C11 C12 C8 -126.1(2) . . . . ?
C27 C11 C12 C8 111.9(2) . . . . ?
C10 C11 C12 C8 -7.0(3) . . . . ?
C25 C11 C12 C1 57.7(3) . . . . ?
C27 C11 C12 C1 -64.3(3) . . . . ?
C10 C11 C12 C1 176.8(3) . . . . ?
C15 C3 C13 C14 63.5(3) . . . . ?
C2 C3 C13 C14 -173.5(2) . . . . ?
C4 C3 C13 C14 -59.4(3) . . . . ?
C2 C3 C15 C16 52.2(3) . . . . ?
C13 C3 C15 C16 177.8(2) . . . . ?
C4 C3 C15 C16 -60.6(3) . . . . ?
C6 C5 C17 C18 50.6(5) . . . . ?
C19 C5 C17 C18 170.4(4) . . . . ?
C4 C5 C17 C18 -64.1(5) . . . . ?
C6 C5 C17B C18B -63(3) . . . . ?
C19 C5 C17B C18B 69(3) . . . . ?
C4 C5 C17B C18B -170(2) . . . . ?
C6 C5 C19 C20 -176.1(3) . . . . ?
C4 C5 C19 C20 -61.8(3) . . . . ?
C17B C5 C19 C20 49.9(8) . . . . ?
C17 C5 C19 C20 64.5(4) . . . . ?
C8 C9 C21 C22 -48.1(3) . . . . ?
C23 C9 C21 C22 -170.3(3) . . . . ?
C10 C9 C21 C22 63.9(3) . . . . ?
C8 C9 C23 C24 -179.2(3) . . . . ?
C10 C9 C23 C24 66.4(4) . . . . ?
C21 C9 C23 C24 -58.8(4) . . . . ?
C12 C11 C25 C26 175.4(2) . . . . ?
C27 C11 C25 C26 -62.4(3) . . . . ?
C10 C11 C25 C26 59.9(3) . . . . ?
C12 C11 C27 C28 -54.7(3) . . . . ?
C25 C11 C27 C28 -180.0(2) . . . . ?
C10 C11 C27 C28 58.9(3) . . . . ?

_refine_diff_density_max         0.934
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.065


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xcalibur
_database_code_depnum_ccdc_archive 'CCDC 2077125'
loop_
_audit_author_name
_audit_author_address
'Daisuke Hashizume'
;RIKEN Center for Emergent Matter Science (CEMS)
Japan
;
_audit_update_record             
;
2021-04-13 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        bis(9,9-dimethyl-2-fluorenyl)digermene
_chemical_name_common            ?
_chemical_melting_point          '434-436 (dec.)'
_chemical_formula_moiety         'C86 H116 Ge2'
_chemical_formula_sum            'C86 H116 Ge2'
_chemical_formula_weight         1294.96

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.9234(3)
_cell_length_b                   11.2224(3)
_cell_length_c                   15.1362(5)
_cell_angle_alpha                82.149(3)
_cell_angle_beta                 78.332(3)
_cell_angle_gamma                86.759(2)
_cell_volume                     1799.32(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    100
_cell_measurement_reflns_used    7983
_cell_measurement_theta_min      1.91
_cell_measurement_theta_max      28.80

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_F_000             696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.082
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.049
_exptl_absorpt_coefficient_mu    0.879
_shelx_estimated_absorpt_T_min   0.931
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_T_max  0.958
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            43348
_diffrn_reflns_av_unetI/netI     0.1556
_diffrn_reflns_av_R_equivalents  0.0997
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.905
_diffrn_reflns_theta_max         32.104
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11459
_reflns_number_gt                6173
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    shelxle
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0604P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11459
_refine_ls_number_parameters     578
_refine_ls_number_restraints     565
_refine_ls_R_factor_all          0.1512
_refine_ls_R_factor_gt           0.0627
_refine_ls_wR_factor_ref         0.1411
_refine_ls_wR_factor_gt          0.1205
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Ge1A Ge 0.03988(4) 0.50048(3) 0.42419(2) 0.02075(12) Uani 0.6904(9) 1 d . . P A
3
Ge1B Ge 0.0845(3) 0.5280(2) 0.44380(19) 0.02075(12) Uani 0.0986(9) 1 d . . P A
4
Ge1C Ge -0.01278(18) 0.59958(15) 0.47774(11) 0.02075(12) Uani 0.1610(9) 1 d . .
P A 5
Ge1D Ge -0.0498(6) 0.5758(5) 0.4632(3) 0.02075(12) Uani 0.0500(9) 1 d . . P A 6
C1 C 0.0651(2) 0.6507(2) 0.33624(15) 0.0333(6) Uani 1 1 d . . . . .
C2 C 0.0067(2) 0.64989(19) 0.26127(14) 0.0259(5) Uani 1 1 d . . . . .
C3 C -0.0966(2) 0.56778(19) 0.25042(14) 0.0260(5) Uani 1 1 d . . . . .
C4 C -0.1167(2) 0.6130(2) 0.15168(14) 0.0284(5) Uani 1 1 d . . . . .
H4A H -0.097609 0.546541 0.113769 0.034 Uiso 1 1 calc R U . . .
H4B H -0.205096 0.639392 0.153453 0.034 Uiso 1 1 calc R U . . .
C5 C -0.0303(2) 0.71920(19) 0.10956(14) 0.0255(5) Uani 1 1 d . . . . .
C6 C 0.04010(19) 0.73175(18) 0.18365(14) 0.0225(5) Uani 1 1 d . . . . .
C7 C 0.1327(2) 0.81370(18) 0.17696(14) 0.0241(5) Uani 1 1 d . . . . .
H7 H 0.156368 0.867753 0.122823 0.029 Uiso 1 1 calc R U . . .
C8 C 0.19041(19) 0.81586(18) 0.25025(14) 0.0240(5) Uani 1 1 d . . . . .
C9 C 0.2964(2) 0.8968(2) 0.25226(15) 0.0303(5) Uani 1 1 d . . . . .
C10 C 0.3015(2) 0.8799(2) 0.35386(15) 0.0381(6) Uani 1 1 d . . . . .
H10A H 0.265401 0.952336 0.381394 0.046 Uiso 1 1 calc R U . . .
H10B H 0.389611 0.869125 0.361348 0.046 Uiso 1 1 calc R U . . .
C11 C 0.2265(2) 0.7673(2) 0.40289(14) 0.0314(5) Uani 1 1 d . . . . .
C12 C 0.1564(2) 0.7381(2) 0.33032(15) 0.0294(5) Uani 1 1 d . . . . .
C13 C -0.2176(2) 0.5832(2) 0.32111(15) 0.0302(5) Uani 1 1 d . . . . .
H13A H -0.281630 0.531125 0.309926 0.036 Uiso 1 1 calc R U . . .
H13B H -0.200651 0.554360 0.382379 0.036 Uiso 1 1 calc R U . . .
C14 C -0.2714(3) 0.7108(2) 0.32108(16) 0.0446(7) Uani 1 1 d . . . . .
H14A H -0.341177 0.713918 0.372937 0.067 Uiso 1 1 calc R U . . .
H14B H -0.301451 0.735925 0.264402 0.067 Uiso 1 1 calc R U . . .
H14C H -0.206432 0.764920 0.325891 0.067 Uiso 1 1 calc R U . . .
C15 C -0.0526(2) 0.4350(2) 0.25637(18) 0.0389(6) Uani 1 1 d . . . . .
H15A H 0.027189 0.428702 0.212272 0.047 Uiso 1 1 calc R U . . .
H15B H -0.034735 0.409882 0.317895 0.047 Uiso 1 1 calc R U . . .
C16 C -0.1425(3) 0.3463(2) 0.23841(19) 0.0493(7) Uani 1 1 d . . . . .
H16A H -0.101845 0.266254 0.237751 0.074 Uiso 1 1 calc R U . . .
H16B H -0.165796 0.372690 0.179428 0.074 Uiso 1 1 calc R U . . .
H16C H -0.217726 0.343005 0.286494 0.074 Uiso 1 1 calc R U . . .
C17 C -0.1050(2) 0.8369(2) 0.08899(15) 0.0309(5) Uani 1 1 d . . . . .
H17A H -0.162601 0.853348 0.145769 0.037 Uiso 1 1 calc R U . . .
H17B H -0.045694 0.903490 0.071184 0.037 Uiso 1 1 calc R U . . .
C18 C -0.1813(2) 0.8387(3) 0.01482(17) 0.0443(7) Uani 1 1 d . . . . .
H18A H -0.232620 0.913116 0.011983 0.066 Uiso 1 1 calc R U . . .
H18B H -0.235714 0.769304 0.028745 0.066 Uiso 1 1 calc R U . . .
H18C H -0.124704 0.834793 -0.043934 0.066 Uiso 1 1 calc R U . . .
C19 C 0.0602(2) 0.6913(2) 0.02151(14) 0.0285(5) Uani 1 1 d . . . . .
H19A H 0.010275 0.671321 -0.021954 0.034 Uiso 1 1 calc R U . . .
H19B H 0.106472 0.764822 -0.006435 0.034 Uiso 1 1 calc R U . . .
C20 C 0.1550(2) 0.5879(2) 0.03553(16) 0.0355(6) Uani 1 1 d . . . . .
H20A H 0.208007 0.575688 -0.023171 0.053 Uiso 1 1 calc R U . . .
H20B H 0.110330 0.514126 0.061991 0.053 Uiso 1 1 calc R U . . .
H20C H 0.207120 0.607917 0.076741 0.053 Uiso 1 1 calc R U . . .
C21 C 0.2746(2) 1.0272(2) 0.21294(16) 0.0365(6) Uani 1 1 d . . . . .
H21A H 0.279222 1.030106 0.146691 0.044 Uiso 1 1 calc R U . . .
H21B H 0.343814 1.075266 0.221235 0.044 Uiso 1 1 calc R U . . .
C22 C 0.1508(3) 1.0874(2) 0.25378(18) 0.0465(7) Uani 1 1 d . . . . .
H22A H 0.145128 1.169612 0.222907 0.070 Uiso 1 1 calc R U . . .
H22B H 0.146854 1.089878 0.318774 0.070 Uiso 1 1 calc R U . . .
H22C H 0.081086 1.041344 0.245832 0.070 Uiso 1 1 calc R U . . .
C23 C 0.4236(2) 0.8487(2) 0.19880(18) 0.0431(6) Uani 1 1 d . . . . .
H23A H 0.490114 0.902000 0.204414 0.052 Uiso 1 1 calc R U . . .
H23B H 0.441846 0.767934 0.229588 0.052 Uiso 1 1 calc R U . . .
C24 C 0.4339(3) 0.8389(3) 0.09998(19) 0.0530(8) Uani 1 1 d . . . . .
H24A H 0.517857 0.808655 0.074896 0.080 Uiso 1 1 calc R U . . .
H24B H 0.418790 0.918406 0.067532 0.080 Uiso 1 1 calc R U . . .
H24C H 0.371634 0.783286 0.092762 0.080 Uiso 1 1 calc R U . . .
C25 C 0.1350(3) 0.8011(2) 0.48793(17) 0.0449(7) Uani 1 1 d . . . . .
H25A H 0.062417 0.843939 0.466754 0.054 Uiso 0.503(6) 1 calc R U P B 1
H25B H 0.103871 0.724851 0.524346 0.054 Uiso 0.503(6) 1 calc R U P B 1
H25C H 0.095482 0.726306 0.520961 0.054 Uiso 0.497(6) 1 calc R U P B 2
H25D H 0.185012 0.830305 0.527913 0.054 Uiso 0.497(6) 1 calc R U P B 2
C26A C 0.1741(6) 0.8749(6) 0.5514(4) 0.060(2) Uani 0.503(6) 1 d . . P B 1
H26A H 0.101549 0.892922 0.597949 0.090 Uiso 0.503(6) 1 calc R U P B 1
H26B H 0.208594 0.950253 0.517427 0.090 Uiso 0.503(6) 1 calc R U P B 1
H26C H 0.238006 0.830102 0.580693 0.090 Uiso 0.503(6) 1 calc R U P B 1
C26B C 0.0404(5) 0.8857(5) 0.4774(4) 0.0455(17) Uani 0.497(6) 1 d . . P B 2
H26D H -0.020961 0.883707 0.534529 0.068 Uiso 0.497(6) 1 calc R U P B 2
H26E H -0.000642 0.867591 0.429069 0.068 Uiso 0.497(6) 1 calc R U P B 2
H26F H 0.075743 0.965961 0.460982 0.068 Uiso 0.497(6) 1 calc R U P B 2
C27 C 0.3139(2) 0.6625(2) 0.42925(17) 0.0391(6) Uani 1 1 d . . . . .
H27A H 0.261539 0.592312 0.455870 0.047 Uiso 0.809(6) 1 calc R U P C 1
H27B H 0.368158 0.641068 0.372550 0.047 Uiso 0.809(6) 1 calc R U P C 1
H27C H 0.350822 0.688390 0.477831 0.047 Uiso 0.191(6) 1 calc R U P C 2
H27D H 0.257886 0.596142 0.459109 0.047 Uiso 0.191(6) 1 calc R U P C 2
C28A C 0.3973(3) 0.6792(3) 0.4946(2) 0.0394(9) Uani 0.809(6) 1 d . . P C 1
H28A H 0.456043 0.610230 0.498114 0.059 Uiso 0.809(6) 1 calc R U P C 1
H28B H 0.346035 0.685330 0.555007 0.059 Uiso 0.809(6) 1 calc R U P C 1
H28C H 0.444101 0.753080 0.473061 0.059 Uiso 0.809(6) 1 calc R U P C 1
C28B C 0.4105(13) 0.6094(12) 0.3747(9) 0.045(4) Uani 0.191(6) 1 d . . P C 2
H28D H 0.379392 0.577916 0.326380 0.054 Uiso 0.191(6) 1 calc R U P C 2
H28E H 0.447418 0.543199 0.411017 0.054 Uiso 0.191(6) 1 calc R U P C 2
H28F H 0.474152 0.668927 0.347583 0.054 Uiso 0.191(6) 1 calc R U P C 2
C29A C 0.1872(3) 0.3964(3) 0.3923(2) 0.0240(7) Uani 0.789(3) 1 d D U P A 1
C30A C 0.2595(3) 0.4172(2) 0.30332(19) 0.0258(6) Uani 0.789(3) 1 d D U P A 1
H30A H 0.237177 0.481367 0.261167 0.031 Uiso 0.789(3) 1 calc R U P A 1
C31A C 0.3627(3) 0.3436(3) 0.2780(2) 0.0241(7) Uani 0.789(3) 1 d D U P A 1
C32A C 0.4539(3) 0.3521(3) 0.1861(2) 0.0288(7) Uani 0.789(3) 1 d D U P A 1
C33A C 0.5416(4) 0.2443(3) 0.2037(3) 0.0275(8) Uani 0.789(3) 1 d D U P A 1
C34A C 0.6416(4) 0.2002(3) 0.1447(3) 0.0320(9) Uani 0.789(3) 1 d D U P A 1
H34A H 0.662401 0.237256 0.083495 0.038 Uiso 0.789(3) 1 calc R U P A 1
C35A C 0.7112(6) 0.1026(4) 0.1743(4) 0.0334(10) Uani 0.789(3) 1 d D U P A 1
H35A H 0.781264 0.074001 0.133725 0.040 Uiso 0.789(3) 1 calc R U P A 1
C36A C 0.6809(7) 0.0458(7) 0.2620(4) 0.0339(14) Uani 0.789(3) 1 d D U P A 1
H36A H 0.727392 -0.024012 0.280505 0.041 Uiso 0.789(3) 1 calc R U P A 1
C37A C 0.5817(5) 0.0904(4) 0.3240(4) 0.0319(11) Uani 0.789(3) 1 d D U P A 1
H37A H 0.563065 0.054245 0.385523 0.038 Uiso 0.789(3) 1 calc R U P A 1
C38A C 0.5109(4) 0.1889(3) 0.2936(3) 0.0249(8) Uani 0.789(3) 1 d D U P A 1
C39A C 0.3964(3) 0.2490(3) 0.3396(2) 0.0234(6) Uani 0.789(3) 1 d D U P A 1
C40A C 0.3253(3) 0.2268(3) 0.4268(2) 0.0273(7) Uani 0.789(3) 1 d D U P A 1
H40A H 0.347835 0.162324 0.468581 0.033 Uiso 0.789(3) 1 calc R U P A 1
C41A C 0.2210(3) 0.2996(3) 0.4521(2) 0.0291(8) Uani 0.789(3) 1 d D U P A 1
H41A H 0.171272 0.283521 0.511412 0.035 Uiso 0.789(3) 1 calc R U P A 1
C42A C 0.5233(3) 0.4708(3) 0.1692(2) 0.0418(9) Uani 0.789(3) 1 d D U P A 1
H42A H 0.583178 0.474768 0.111250 0.063 Uiso 0.789(3) 1 calc R U P A 1
H42B H 0.568050 0.474726 0.218649 0.063 Uiso 0.789(3) 1 calc R U P A 1
H42C H 0.462891 0.538554 0.166996 0.063 Uiso 0.789(3) 1 calc R U P A 1
C43A C 0.3892(3) 0.3400(3) 0.1076(2) 0.0361(8) Uani 0.789(3) 1 d D U P A 1
H43A H 0.451376 0.343652 0.050778 0.054 Uiso 0.789(3) 1 calc R U P A 1
H43B H 0.327022 0.405788 0.102764 0.054 Uiso 0.789(3) 1 calc R U P A 1
H43C H 0.347516 0.262742 0.118839 0.054 Uiso 0.789(3) 1 calc R U P A 1
C29B C 0.1717(11) 0.3228(11) 0.4626(8) 0.023(2) Uani 0.211(3) 1 d D U P A 2
C30B C 0.2344(11) 0.3758(12) 0.3770(9) 0.022(2) Uani 0.211(3) 1 d D U P A 2
H30B H 0.206096 0.450849 0.349739 0.027 Uiso 0.211(3) 1 calc R U P A 2
C31B C 0.3420(9) 0.3136(9) 0.3323(7) 0.0214(16) Uani 0.211(3) 1 d D U P A 2
C32B C 0.4244(11) 0.3506(9) 0.2404(9) 0.0248(18) Uani 0.211(3) 1 d D U P A 2
C33B C 0.5203(12) 0.2434(12) 0.2405(9) 0.0239(19) Uani 0.211(3) 1 d D U P A 2
C34B C 0.6169(17) 0.2224(14) 0.1714(10) 0.030(2) Uani 0.211(3) 1 d D U P A 2
H34B H 0.628675 0.271499 0.114170 0.035 Uiso 0.211(3) 1 calc R U P A 2
C35B C 0.697(2) 0.1256(17) 0.1888(15) 0.035(3) Uani 0.211(3) 1 d D U P A 2
H35B H 0.763591 0.105321 0.141713 0.042 Uiso 0.211(3) 1 calc R U P A 2
C36B C 0.682(3) 0.058(3) 0.2740(17) 0.033(3) Uani 0.211(3) 1 d D U P A 2
H36B H 0.747927 0.004972 0.288584 0.040 Uiso 0.211(3) 1 calc R U P A 2
C37B C 0.572(2) 0.0653(18) 0.3389(15) 0.028(2) Uani 0.211(3) 1 d D U P A 2
H37B H 0.550834 0.007183 0.390971 0.033 Uiso 0.211(3) 1 calc R U P A 2
C38B C 0.4950(14) 0.1646(14) 0.3209(10) 0.025(2) Uani 0.211(3) 1 d D U P A 2
C39B C 0.3801(10) 0.2089(10) 0.3793(8) 0.0221(19) Uani 0.211(3) 1 d D U P A 2
C40B C 0.3176(9) 0.1547(9) 0.4631(6) 0.0228(19) Uani 0.211(3) 1 d D U P A 2
H40B H 0.345790 0.079900 0.490746 0.027 Uiso 0.211(3) 1 calc R U P A 2
C41B C 0.2113(9) 0.2158(8) 0.5044(6) 0.0256(19) Uani 0.211(3) 1 d D U P A 2
H41B H 0.165979 0.182841 0.562160 0.031 Uiso 0.211(3) 1 calc R U P A 2
C42B C 0.4884(11) 0.4702(9) 0.2419(8) 0.035(3) Uani 0.211(3) 1 d D U P A 2
H42D H 0.540891 0.494241 0.182149 0.053 Uiso 0.211(3) 1 calc R U P A 2
H42E H 0.540463 0.458635 0.288258 0.053 Uiso 0.211(3) 1 calc R U P A 2
H42F H 0.424344 0.533110 0.256204 0.053 Uiso 0.211(3) 1 calc R U P A 2
C43B C 0.3561(12) 0.3571(10) 0.1635(8) 0.035(3) Uani 0.211(3) 1 d D U P A 2
H43D H 0.411891 0.387087 0.106512 0.052 Uiso 0.211(3) 1 calc R U P A 2
H43E H 0.283039 0.411809 0.174333 0.052 Uiso 0.211(3) 1 calc R U P A 2
H43F H 0.328797 0.276728 0.159412 0.052 Uiso 0.211(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ge1A C29A 1.953(3) . ?
Ge1A C1 1.995(2) . ?
Ge1A Ge1A 2.2830(7) 2_566 ?
Ge1B C29A 1.955(4) . ?
Ge1B C1 2.021(3) . ?
Ge1B Ge1B 2.295(5) 2_566 ?
Ge1C C1 2.150(3) . ?
Ge1C Ge1C 2.263(3) 2_566 ?
Ge1D C1 2.163(5) . ?
Ge1D Ge1D 2.255(10) 2_566 ?
C1 C2 1.411(3) . ?
C1 C12 1.419(3) . ?
C2 C6 1.388(3) . ?
C2 C3 1.544(3) . ?
C3 C15 1.536(3) . ?
C3 C13 1.542(3) . ?
C3 C4 1.566(3) . ?
C4 C5 1.547(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.508(3) . ?
C5 C17 1.542(3) . ?
C5 C19 1.548(3) . ?
C6 C7 1.385(3) . ?
C7 C8 1.386(3) . ?
C7 H7 0.9500 . ?
C8 C12 1.391(3) . ?
C8 C9 1.519(3) . ?
C9 C21 1.527(3) . ?
C9 C10 1.536(3) . ?
C9 C23 1.568(3) . ?
C10 C11 1.560(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C27 1.534(3) . ?
C11 C12 1.538(3) . ?
C11 C25 1.539(3) . ?
C13 C14 1.516(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.524(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.525(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.532(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.530(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.496(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26B 1.382(6) . ?
C25 C26A 1.488(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27 C28B 1.364(13) . ?
C27 C28A 1.510(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29A C41A 1.399(5) . ?
C29A C30A 1.412(4) . ?
C30A C31A 1.381(4) . ?
C30A H30A 0.9500 . ?
C31A C39A 1.398(4) . ?
C31A C32A 1.534(4) . ?
C32A C43A 1.525(4) . ?
C32A C33A 1.528(4) . ?
C32A C42A 1.535(4) . ?
C33A C34A 1.379(5) . ?
C33A C38A 1.400(4) . ?
C34A C35A 1.374(5) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.375(5) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.401(5) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.393(5) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.477(4) . ?
C39A C40A 1.387(4) . ?
C40A C41A 1.384(4) . ?
C40A H40A 0.9500 . ?
C41A H41A 0.9500 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C29B C41B 1.370(13) . ?
C29B C30B 1.406(15) . ?
C30B C31B 1.428(12) . ?
C30B H30B 0.9500 . ?
C31B C39B 1.377(12) . ?
C31B C32B 1.515(13) . ?
C32B C43B 1.496(13) . ?
C32B C33B 1.550(13) . ?
C32B C42B 1.553(12) . ?
C33B C34B 1.363(13) . ?
C33B C38B 1.391(13) . ?
C34B C35B 1.388(15) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.389(15) . ?
C35B H35B 0.9500 . ?
C36B C37B 1.398(16) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.385(14) . ?
C37B H37B 0.9500 . ?
C38B C39B 1.485(13) . ?
C39B C40B 1.390(12) . ?
C40B C41B 1.393(11) . ?
C40B H40B 0.9500 . ?
C41B H41B 0.9500 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?

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
C29A Ge1A C1 106.48(12) . . ?
C29A Ge1A Ge1A 116.30(10) . 2_566 ?
C1 Ge1A Ge1A 123.35(8) . 2_566 ?
C29A Ge1B C1 105.41(17) . . ?
C29A Ge1B Ge1B 115.8(2) . 2_566 ?
C1 Ge1B Ge1B 121.0(2) . 2_566 ?
C1 Ge1C Ge1C 112.79(12) . 2_566 ?
C1 Ge1D Ge1D 112.2(3) . 2_566 ?
C2 C1 C12 118.26(19) . . ?
C2 C1 Ge1A 113.16(16) . . ?
C12 C1 Ge1A 126.54(16) . . ?
C2 C1 Ge1B 133.6(2) . . ?
C12 C1 Ge1B 106.02(19) . . ?
C2 C1 Ge1C 127.71(18) . . ?
C12 C1 Ge1C 107.97(17) . . ?
C2 C1 Ge1D 112.6(3) . . ?
C12 C1 Ge1D 123.4(3) . . ?
C6 C2 C1 120.23(19) . . ?
C6 C2 C3 110.74(18) . . ?
C1 C2 C3 129.03(19) . . ?
C15 C3 C13 110.18(18) . . ?
C15 C3 C2 111.57(18) . . ?
C13 C3 C2 111.59(17) . . ?
C15 C3 C4 109.51(18) . . ?
C13 C3 C4 111.11(17) . . ?
C2 C3 C4 102.67(16) . . ?
C5 C4 C3 109.72(17) . . ?
C5 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C6 C5 C17 109.53(17) . . ?
C6 C5 C4 102.96(16) . . ?
C17 C5 C4 112.10(18) . . ?
C6 C5 C19 111.12(17) . . ?
C17 C5 C19 109.24(18) . . ?
C4 C5 C19 111.76(17) . . ?
C7 C6 C2 121.20(19) . . ?
C7 C6 C5 124.90(18) . . ?
C2 C6 C5 113.88(18) . . ?
C6 C7 C8 119.15(19) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C7 C8 C12 121.3(2) . . ?
C7 C8 C9 125.45(19) . . ?
C12 C8 C9 113.25(18) . . ?
C8 C9 C21 113.16(19) . . ?
C8 C9 C10 101.90(18) . . ?
C21 C9 C10 114.07(19) . . ?
C8 C9 C23 110.84(18) . . ?
C21 C9 C23 108.56(19) . . ?
C10 C9 C23 108.13(19) . . ?
C9 C10 C11 109.70(18) . . ?
C9 C10 H10A 109.7 . . ?
C11 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
C11 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C27 C11 C12 111.51(19) . . ?
C27 C11 C25 110.3(2) . . ?
C12 C11 C25 111.38(19) . . ?
C27 C11 C10 111.4(2) . . ?
C12 C11 C10 102.51(17) . . ?
C25 C11 C10 109.51(19) . . ?
C8 C12 C1 119.8(2) . . ?
C8 C12 C11 110.38(19) . . ?
C1 C12 C11 129.80(19) . . ?
C14 C13 C3 115.17(19) . . ?
C14 C13 H13A 108.5 . . ?
C3 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
C3 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
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 116.4(2) . . ?
C16 C15 H15A 108.2 . . ?
C3 C15 H15A 108.2 . . ?
C16 C15 H15B 108.2 . . ?
C3 C15 H15B 108.2 . . ?
H15A C15 H15B 107.3 . . ?
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 115.93(19) . . ?
C18 C17 H17A 108.3 . . ?
C5 C17 H17A 108.3 . . ?
C18 C17 H17B 108.3 . . ?
C5 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
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 114.55(18) . . ?
C20 C19 H19A 108.6 . . ?
C5 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
C5 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
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 . . ?
C9 C21 C22 115.9(2) . . ?
C9 C21 H21A 108.3 . . ?
C22 C21 H21A 108.3 . . ?
C9 C21 H21B 108.3 . . ?
C22 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
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 117.9(2) . . ?
C24 C23 H23A 107.8 . . ?
C9 C23 H23A 107.8 . . ?
C24 C23 H23B 107.8 . . ?
C9 C23 H23B 107.8 . . ?
H23A C23 H23B 107.2 . . ?
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 . . ?
C26B C25 C11 119.0(3) . . ?
C26A C25 C11 121.6(3) . . ?
C26A C25 H25A 106.9 . . ?
C11 C25 H25A 106.9 . . ?
C26A C25 H25B 106.9 . . ?
C11 C25 H25B 106.9 . . ?
H25A C25 H25B 106.7 . . ?
C26B C25 H25C 107.6 . . ?
C11 C25 H25C 107.6 . . ?
C26B C25 H25D 107.6 . . ?
C11 C25 H25D 107.6 . . ?
H25C C25 H25D 107.0 . . ?
C25 C26A H26A 109.5 . . ?
C25 C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25 C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25 C26B H26D 109.5 . . ?
C25 C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25 C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C28B C27 C11 128.5(6) . . ?
C28A C27 C11 118.6(2) . . ?
C28A C27 H27A 107.7 . . ?
C11 C27 H27A 107.7 . . ?
C28A C27 H27B 107.7 . . ?
C11 C27 H27B 107.7 . . ?
H27A C27 H27B 107.1 . . ?
C28B C27 H27C 105.2 . . ?
C11 C27 H27C 105.2 . . ?
C28B C27 H27D 105.2 . . ?
C11 C27 H27D 105.2 . . ?
H27C C27 H27D 105.9 . . ?
C27 C28A H28A 109.5 . . ?
C27 C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27 C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27 C28B H28D 109.5 . . ?
C27 C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27 C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C41A C29A C30A 118.8(3) . . ?
C41A C29A Ge1A 123.0(3) . . ?
C30A C29A Ge1A 118.2(2) . . ?
C41A C29A Ge1B 118.2(3) . . ?
C30A C29A Ge1B 119.4(2) . . ?
C31A C30A C29A 119.6(3) . . ?
C31A C30A H30A 120.2 . . ?
C29A C30A H30A 120.2 . . ?
C30A C31A C39A 120.7(3) . . ?
C30A C31A C32A 127.7(3) . . ?
C39A C31A C32A 111.6(3) . . ?
C43A C32A C33A 111.8(3) . . ?
C43A C32A C31A 112.5(2) . . ?
C33A C32A C31A 100.4(3) . . ?
C43A C32A C42A 110.7(3) . . ?
C33A C32A C42A 111.3(3) . . ?
C31A C32A C42A 109.7(3) . . ?
C34A C33A C38A 119.8(3) . . ?
C34A C33A C32A 128.8(3) . . ?
C38A C33A C32A 111.4(3) . . ?
C35A C34A C33A 120.0(3) . . ?
C35A C34A H34A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C34A C35A C36A 121.0(4) . . ?
C34A C35A H35A 119.5 . . ?
C36A C35A H35A 119.5 . . ?
C35A C36A C37A 120.2(4) . . ?
C35A C36A H36A 119.9 . . ?
C37A C36A H36A 119.9 . . ?
C38A C37A C36A 118.6(4) . . ?
C38A C37A H37A 120.7 . . ?
C36A C37A H37A 120.7 . . ?
C37A C38A C33A 120.3(3) . . ?
C37A C38A C39A 131.2(4) . . ?
C33A C38A C39A 108.4(3) . . ?
C40A C39A C31A 120.3(3) . . ?
C40A C39A C38A 131.7(3) . . ?
C31A C39A C38A 108.0(3) . . ?
C41A C40A C39A 119.2(3) . . ?
C41A C40A H40A 120.4 . . ?
C39A C40A H40A 120.4 . . ?
C40A C41A C29A 121.4(3) . . ?
C40A C41A H41A 119.3 . . ?
C29A C41A H41A 119.3 . . ?
C32A C42A H42A 109.5 . . ?
C32A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C32A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C32A C43A H43A 109.5 . . ?
C32A C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C32A C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C41B C29B C30B 122.4(10) . . ?
C29B C30B C31B 118.1(11) . . ?
C29B C30B H30B 121.0 . . ?
C31B C30B H30B 121.0 . . ?
C39B C31B C30B 116.8(10) . . ?
C39B C31B C32B 114.8(9) . . ?
C30B C31B C32B 128.3(10) . . ?
C43B C32B C31B 112.9(10) . . ?
C43B C32B C33B 112.1(10) . . ?
C31B C32B C33B 98.3(8) . . ?
C43B C32B C42B 112.3(9) . . ?
C31B C32B C42B 109.7(9) . . ?
C33B C32B C42B 110.7(9) . . ?
C34B C33B C38B 121.8(11) . . ?
C34B C33B C32B 126.3(12) . . ?
C38B C33B C32B 111.8(11) . . ?
C33B C34B C35B 116.6(13) . . ?
C33B C34B H34B 121.7 . . ?
C35B C34B H34B 121.7 . . ?
C34B C35B C36B 121.0(15) . . ?
C34B C35B H35B 119.5 . . ?
C36B C35B H35B 119.5 . . ?
C35B C36B C37B 121.7(18) . . ?
C35B C36B H36B 119.1 . . ?
C37B C36B H36B 119.1 . . ?
C38B C37B C36B 114.4(15) . . ?
C38B C37B H37B 122.8 . . ?
C36B C37B H37B 122.8 . . ?
C37B C38B C33B 122.5(11) . . ?
C37B C38B C39B 129.0(12) . . ?
C33B C38B C39B 108.5(10) . . ?
C31B C39B C40B 125.4(10) . . ?
C31B C39B C38B 106.6(10) . . ?
C40B C39B C38B 127.9(9) . . ?
C39B C40B C41B 116.6(9) . . ?
C39B C40B H40B 121.7 . . ?
C41B C40B H40B 121.7 . . ?
C29B C41B C40B 120.6(9) . . ?
C29B C41B H41B 119.7 . . ?
C40B C41B H41B 119.7 . . ?
C32B C42B H42D 109.5 . . ?
C32B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C32B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C32B C43B H43D 109.5 . . ?
C32B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C32B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?

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 1.0(3) . . . . ?
Ge1A C1 C2 C6 -163.78(17) . . . . ?
Ge1B C1 C2 C6 -159.9(2) . . . . ?
Ge1C C1 C2 C6 150.16(18) . . . . ?
Ge1D C1 C2 C6 155.2(2) . . . . ?
C12 C1 C2 C3 -178.4(2) . . . . ?
Ge1A C1 C2 C3 16.8(3) . . . . ?
Ge1B C1 C2 C3 20.6(4) . . . . ?
Ge1C C1 C2 C3 -29.3(3) . . . . ?
Ge1D C1 C2 C3 -24.3(3) . . . . ?
C6 C2 C3 C15 118.5(2) . . . . ?
C1 C2 C3 C15 -62.0(3) . . . . ?
C6 C2 C3 C13 -117.8(2) . . . . ?
C1 C2 C3 C13 61.7(3) . . . . ?
C6 C2 C3 C4 1.3(2) . . . . ?
C1 C2 C3 C4 -179.2(2) . . . . ?
C15 C3 C4 C5 -120.15(19) . . . . ?
C13 C3 C4 C5 117.91(19) . . . . ?
C2 C3 C4 C5 -1.5(2) . . . . ?
C3 C4 C5 C6 1.2(2) . . . . ?
C3 C4 C5 C17 -116.46(19) . . . . ?
C3 C4 C5 C19 120.51(19) . . . . ?
C1 C2 C6 C7 1.5(3) . . . . ?
C3 C2 C6 C7 -178.95(18) . . . . ?
C1 C2 C6 C5 179.81(19) . . . . ?
C3 C2 C6 C5 -0.7(2) . . . . ?
C17 C5 C6 C7 -62.7(3) . . . . ?
C4 C5 C6 C7 177.9(2) . . . . ?
C19 C5 C6 C7 58.1(3) . . . . ?
C17 C5 C6 C2 119.1(2) . . . . ?
C4 C5 C6 C2 -0.3(2) . . . . ?
C19 C5 C6 C2 -120.1(2) . . . . ?
C2 C6 C7 C8 -1.8(3) . . . . ?
C5 C6 C7 C8 -179.90(19) . . . . ?
C6 C7 C8 C12 -0.5(3) . . . . ?
C6 C7 C8 C9 177.6(2) . . . . ?
C7 C8 C9 C21 45.3(3) . . . . ?
C12 C8 C9 C21 -136.4(2) . . . . ?
C7 C8 C9 C10 168.3(2) . . . . ?
C12 C8 C9 C10 -13.5(3) . . . . ?
C7 C8 C9 C23 -76.9(3) . . . . ?
C12 C8 C9 C23 101.4(2) . . . . ?
C8 C9 C10 C11 15.0(2) . . . . ?
C21 C9 C10 C11 137.3(2) . . . . ?
C23 C9 C10 C11 -101.8(2) . . . . ?
C9 C10 C11 C27 107.8(2) . . . . ?
C9 C10 C11 C12 -11.6(2) . . . . ?
C9 C10 C11 C25 -130.0(2) . . . . ?
C7 C8 C12 C1 3.1(3) . . . . ?
C9 C8 C12 C1 -175.3(2) . . . . ?
C7 C8 C12 C11 -174.93(19) . . . . ?
C9 C8 C12 C11 6.7(3) . . . . ?
C2 C1 C12 C8 -3.3(3) . . . . ?
Ge1A C1 C12 C8 159.28(18) . . . . ?
Ge1B C1 C12 C8 162.53(19) . . . . ?
Ge1C C1 C12 C8 -158.00(18) . . . . ?
Ge1D C1 C12 C8 -154.4(2) . . . . ?
C2 C1 C12 C11 174.3(2) . . . . ?
Ge1A C1 C12 C11 -23.2(4) . . . . ?
Ge1B C1 C12 C11 -19.9(3) . . . . ?
Ge1C C1 C12 C11 19.6(3) . . . . ?
Ge1D C1 C12 C11 23.1(4) . . . . ?
C27 C11 C12 C8 -116.2(2) . . . . ?
C25 C11 C12 C8 120.1(2) . . . . ?
C10 C11 C12 C8 3.1(2) . . . . ?
C27 C11 C12 C1 66.0(3) . . . . ?
C25 C11 C12 C1 -57.6(3) . . . . ?
C10 C11 C12 C1 -174.6(2) . . . . ?
C15 C3 C13 C14 -179.27(19) . . . . ?
C2 C3 C13 C14 56.2(3) . . . . ?
C4 C3 C13 C14 -57.7(3) . . . . ?
C13 C3 C15 C16 60.6(3) . . . . ?
C2 C3 C15 C16 -174.9(2) . . . . ?
C4 C3 C15 C16 -61.9(3) . . . . ?
C6 C5 C17 C18 179.79(19) . . . . ?
C4 C5 C17 C18 -66.6(3) . . . . ?
C19 C5 C17 C18 57.9(3) . . . . ?
C6 C5 C19 C20 49.7(2) . . . . ?
C17 C5 C19 C20 170.65(19) . . . . ?
C4 C5 C19 C20 -64.7(2) . . . . ?
C8 C9 C21 C22 53.5(3) . . . . ?
C10 C9 C21 C22 -62.4(3) . . . . ?
C23 C9 C21 C22 177.0(2) . . . . ?
C8 C9 C23 C24 60.3(3) . . . . ?
C21 C9 C23 C24 -64.6(3) . . . . ?
C10 C9 C23 C24 171.2(2) . . . . ?
C27 C11 C25 C26B -173.6(3) . . . . ?
C12 C11 C25 C26B -49.3(4) . . . . ?
C10 C11 C25 C26B 63.4(4) . . . . ?
C27 C11 C25 C26A 78.7(4) . . . . ?
C12 C11 C25 C26A -157.0(3) . . . . ?
C10 C11 C25 C26A -44.3(4) . . . . ?
C12 C11 C27 C28B 58.5(8) . . . . ?
C25 C11 C27 C28B -177.2(8) . . . . ?
C10 C11 C27 C28B -55.4(8) . . . . ?
C12 C11 C27 C28A 175.5(2) . . . . ?
C25 C11 C27 C28A -60.3(3) . . . . ?
C10 C11 C27 C28A 61.6(3) . . . . ?
C41A C29A C30A C31A -1.3(5) . . . . ?
Ge1A C29A C30A C31A -178.6(2) . . . . ?
Ge1B C29A C30A C31A 157.0(3) . . . . ?
C29A C30A C31A C39A -0.1(4) . . . . ?
C29A C30A C31A C32A -178.9(3) . . . . ?
C30A C31A C32A C43A -59.8(4) . . . . ?
C39A C31A C32A C43A 121.3(3) . . . . ?
C30A C31A C32A C33A -178.8(3) . . . . ?
C39A C31A C32A C33A 2.2(3) . . . . ?
C30A C31A C32A C42A 63.9(4) . . . . ?
C39A C31A C32A C42A -115.0(3) . . . . ?
C43A C32A C33A C34A 57.4(5) . . . . ?
C31A C32A C33A C34A 176.9(4) . . . . ?
C42A C32A C33A C34A -67.0(5) . . . . ?
C43A C32A C33A C38A -123.4(3) . . . . ?
C31A C32A C33A C38A -4.0(4) . . . . ?
C42A C32A C33A C38A 112.1(4) . . . . ?
C38A C33A C34A C35A -0.4(6) . . . . ?
C32A C33A C34A C35A 178.7(4) . . . . ?
C33A C34A C35A C36A 1.6(8) . . . . ?
C34A C35A C36A C37A -3.2(11) . . . . ?
C35A C36A C37A C38A 3.4(12) . . . . ?
C36A C37A C38A C33A -2.2(9) . . . . ?
C36A C37A C38A C39A 174.3(6) . . . . ?
C34A C33A C38A C37A 0.8(6) . . . . ?
C32A C33A C38A C37A -178.5(4) . . . . ?
C34A C33A C38A C39A -176.5(3) . . . . ?
C32A C33A C38A C39A 4.3(4) . . . . ?
C30A C31A C39A C40A 0.9(4) . . . . ?
C32A C31A C39A C40A 179.9(3) . . . . ?
C30A C31A C39A C38A -178.9(3) . . . . ?
C32A C31A C39A C38A 0.1(4) . . . . ?
C37A C38A C39A C40A 0.7(7) . . . . ?
C33A C38A C39A C40A 177.5(3) . . . . ?
C37A C38A C39A C31A -179.5(5) . . . . ?
C33A C38A C39A C31A -2.7(4) . . . . ?
C31A C39A C40A C41A -0.3(4) . . . . ?
C38A C39A C40A C41A 179.5(4) . . . . ?
C39A C40A C41A C29A -1.2(5) . . . . ?
C30A C29A C41A C40A 2.0(6) . . . . ?
Ge1A C29A C41A C40A 179.2(3) . . . . ?
Ge1B C29A C41A C40A -156.6(3) . . . . ?
C41B C29B C30B C31B 1(2) . . . . ?
C29B C30B C31B C39B -3.5(18) . . . . ?
C29B C30B C31B C32B 179.4(12) . . . . ?
C39B C31B C32B C43B 119.5(11) . . . . ?
C30B C31B C32B C43B -63.4(15) . . . . ?
C39B C31B C32B C33B 1.2(12) . . . . ?
C30B C31B C32B C33B 178.3(12) . . . . ?
C39B C31B C32B C42B -114.4(10) . . . . ?
C30B C31B C32B C42B 62.8(15) . . . . ?
C43B C32B C33B C34B 57.4(19) . . . . ?
C31B C32B C33B C34B 176.4(15) . . . . ?
C42B C32B C33B C34B -68.8(18) . . . . ?
C43B C32B C33B C38B -120.7(14) . . . . ?
C31B C32B C33B C38B -1.8(15) . . . . ?
C42B C32B C33B C38B 113.0(15) . . . . ?
C38B C33B C34B C35B -7(3) . . . . ?
C32B C33B C34B C35B 175.2(16) . . . . ?
C33B C34B C35B C36B -3(3) . . . . ?
C34B C35B C36B C37B 15(5) . . . . ?
C35B C36B C37B C38B -16(5) . . . . ?
C36B C37B C38B C33B 6(4) . . . . ?
C36B C37B C38B C39B -172(3) . . . . ?
C34B C33B C38B C37B 5(3) . . . . ?
C32B C33B C38B C37B -176.6(18) . . . . ?
C34B C33B C38B C39B -176.5(15) . . . . ?
C32B C33B C38B C39B 1.8(19) . . . . ?
C30B C31B C39B C40B 5.0(18) . . . . ?
C32B C31B C39B C40B -177.5(10) . . . . ?
C30B C31B C39B C38B -177.7(12) . . . . ?
C32B C31B C39B C38B -0.2(14) . . . . ?
C37B C38B C39B C31B 177(2) . . . . ?
C33B C38B C39B C31B -1.0(17) . . . . ?
C37B C38B C39B C40B -6(3) . . . . ?
C33B C38B C39B C40B 176.2(13) . . . . ?
C31B C39B C40B C41B -3.6(17) . . . . ?
C38B C39B C40B C41B 179.7(13) . . . . ?
C30B C29B C41B C40B 0.3(19) . . . . ?
C39B C40B C41B C29B 0.8(16) . . . . ?

_refine_diff_density_max         0.517
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.085


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane and HMDSO'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_digermene
_database_code_depnum_ccdc_archive 'CCDC 2077126'
loop_
_audit_author_name
_audit_author_address
'Daisuke Hashizume'
;RIKEN Center for Emergent Matter Science (CEMS)
Japan
;
_audit_update_record             
;
2021-04-13 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        bis(2,2'-bithiophen-5-yl)digermene
_chemical_name_common            ?
_chemical_melting_point          '437-439 (dec.)'
_chemical_formula_moiety         'C72 H100 Ge2 O0.43 S4'
_chemical_formula_sum            'C72 H100 Ge2 O0.43 S4'
_chemical_formula_weight         1245.85

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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'

_cell_length_a                   11.2966(2)
_cell_length_b                   27.7798(6)
_cell_length_c                   10.3380(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.415(2)
_cell_angle_gamma                90
_cell_volume                     3243.25(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    22617
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      30.45

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_F_000             1327
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.079
_exptl_absorpt_coefficient_mu    1.097
_shelx_estimated_absorpt_T_min   0.825
_shelx_estimated_absorpt_T_max   0.918
_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_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'X-ray tube'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            78615
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.947
_diffrn_reflns_theta_max         32.087
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10719
_reflns_number_gt                7693
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.20a'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a'
_computing_structure_solution    SIR2011
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXLE
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²+5.7967P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10719
_refine_ls_number_parameters     473
_refine_ls_number_restraints     182
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0644
_refine_ls_wR_factor_ref         0.1612
_refine_ls_wR_factor_gt          0.1506
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Ge1A Ge 0.90002(4) 0.51020(2) 0.98400(6) 0.02743(13) Uani 0.7299(16) 1 d . . P
A 1
Ge1B Ge 0.90661(15) 0.51883(7) 0.9374(2) 0.02743(13) Uani 0.2166(14) 1 d . . P
A 2
O1B O 0.9372(7) 0.4892(3) 1.0928(8) 0.0268(17) Uani 0.2166(14) 1 d . . P A 2
Ge1C Ge 1.0101(8) 0.5421(3) 0.9963(9) 0.02743(13) Uani 0.0304(7) 1 d . . P A 3
Ge1D Ge 0.9657(11) 0.5363(5) 1.0452(12) 0.02743(13) Uani 0.0231(7) 1 d . . P A
4
S1 S 0.85327(7) 0.41499(3) 0.81243(8) 0.03952(18) Uani 1 1 d . . . . .
C1 C 0.8396(2) 0.57743(11) 0.9472(3) 0.0332(6) Uani 1 1 d . . . . .
C2 C 0.7442(2) 0.59196(11) 1.0251(3) 0.0312(5) Uani 1 1 d . . . . .
C3 C 0.7017(3) 0.56965(12) 1.1518(3) 0.0376(6) Uani 1 1 d D U . . .
C4 C 0.5999(3) 0.60377(12) 1.1923(3) 0.0389(7) Uani 1 1 d . . . . .
H4A H 0.526667 0.584905 1.204497 0.047 Uiso 1 1 calc R U . . .
H4B H 0.621365 0.619618 1.275376 0.047 Uiso 1 1 calc R U . . .
C5 C 0.5781(2) 0.64227(12) 1.0865(3) 0.0357(6) Uani 1 1 d D . . . .
C6 C 0.6790(2) 0.63326(11) 0.9959(2) 0.0309(5) Uani 1 1 d . . . . .
C7 C 0.7075(2) 0.66194(12) 0.8912(3) 0.0344(6) Uani 1 1 d . . . . .
H7 H 0.662342 0.689892 0.870746 0.041 Uiso 1 1 calc R U . . .
C8 C 0.8031(2) 0.64904(12) 0.8170(2) 0.0348(6) Uani 1 1 d . . . . .
C9 C 0.8409(3) 0.67636(13) 0.6977(3) 0.0430(7) Uani 1 1 d . . . . .
C10 C 0.9482(3) 0.64653(13) 0.6525(3) 0.0436(7) Uani 1 1 d . . . . .
H10A H 1.018740 0.667534 0.647563 0.052 Uiso 1 1 calc R U . . .
H10B H 0.931008 0.633303 0.565084 0.052 Uiso 1 1 calc R U . . .
C11 C 0.9737(3) 0.60467(12) 0.7490(3) 0.0370(6) Uani 1 1 d . . . . .
C12 C 0.8687(2) 0.60799(11) 0.8416(3) 0.0337(6) Uani 1 1 d . . . . .
C13 C 0.8028(3) 0.57067(15) 1.2555(3) 0.0505(9) Uani 1 1 d . . . . .
H13A H 0.770425 0.560368 1.339175 0.061 Uiso 1 1 calc R U . . .
H13B H 0.863572 0.546853 1.231274 0.061 Uiso 1 1 calc R U . . .
C14 C 0.8625(3) 0.61929(17) 1.2742(3) 0.0590(10) Uani 1 1 d . . . . .
H14A H 0.899450 0.629008 1.193508 0.088 Uiso 1 1 calc R U . . .
H14B H 0.923239 0.616905 1.343248 0.088 Uiso 1 1 calc R U . . .
H14C H 0.803304 0.643296 1.297956 0.088 Uiso 1 1 calc R U . . .
C15A C 0.6556(16) 0.5175(3) 1.1410(18) 0.047(2) Uani 0.74(6) 1 d D U P B 1
H15A H 0.587989 0.516588 1.078332 0.056 Uiso 0.74(6) 1 calc R U P B 1
H15B H 0.719034 0.496825 1.106880 0.056 Uiso 0.74(6) 1 calc R U P B 1
C16A C 0.6161(13) 0.4970(7) 1.270(2) 0.059(4) Uani 0.74(6) 1 d . U P B 1
H16A H 0.684292 0.494996 1.330512 0.088 Uiso 0.74(6) 1 calc R U P B 1
H16B H 0.582732 0.464768 1.256659 0.088 Uiso 0.74(6) 1 calc R U P B 1
H16C H 0.555792 0.518074 1.306720 0.088 Uiso 0.74(6) 1 calc R U P B 1
C15B C 0.649(5) 0.5200(10) 1.113(4) 0.047(2) Uani 0.26(6) 1 d D U P B 2
H15C H 0.711243 0.501214 1.070309 0.056 Uiso 0.26(6) 1 calc R U P B 2
H15D H 0.584186 0.525384 1.048703 0.056 Uiso 0.26(6) 1 calc R U P B 2
C16B C 0.597(2) 0.4874(8) 1.231(3) 0.037(4) Uani 0.26(6) 1 d . U P B 2
H16D H 0.662829 0.476571 1.287620 0.056 Uiso 0.26(6) 1 calc R U P B 2
H16E H 0.555465 0.459333 1.194931 0.056 Uiso 0.26(6) 1 calc R U P B 2
H16F H 0.542130 0.506734 1.281331 0.056 Uiso 0.26(6) 1 calc R U P B 2
C17A C 0.5781(19) 0.6948(4) 1.130(2) 0.050(4) Uani 0.57(4) 1 d D . P C 1
H17A H 0.567455 0.716192 1.054066 0.060 Uiso 0.57(4) 1 calc R U P C 1
H17B H 0.654794 0.702746 1.173413 0.060 Uiso 0.57(4) 1 calc R U P C 1
C18A C 0.4770(19) 0.7026(6) 1.2239(18) 0.052(4) Uani 0.57(4) 1 d D . P C 1
H18A H 0.400896 0.699921 1.176875 0.078 Uiso 0.57(4) 1 calc R U P C 1
H18B H 0.483985 0.734723 1.262660 0.078 Uiso 0.57(4) 1 calc R U P C 1
H18C H 0.481379 0.678196 1.292297 0.078 Uiso 0.57(4) 1 calc R U P C 1
C17B C 0.599(2) 0.6917(6) 1.153(3) 0.046(5) Uani 0.43(4) 1 d D . P C 2
H17C H 0.596670 0.716215 1.083636 0.056 Uiso 0.43(4) 1 calc R U P C 2
H17D H 0.680486 0.691307 1.189418 0.056 Uiso 0.43(4) 1 calc R U P C 2
C18B C 0.5176(18) 0.7108(5) 1.2624(18) 0.040(3) Uani 0.43(4) 1 d . . P C 2
H18D H 0.437099 0.715712 1.227371 0.060 Uiso 0.43(4) 1 calc R U P C 2
H18E H 0.549010 0.741473 1.295401 0.060 Uiso 0.43(4) 1 calc R U P C 2
H18F H 0.515957 0.687321 1.333046 0.060 Uiso 0.43(4) 1 calc R U P C 2
C19A C 0.4606(5) 0.6226(3) 1.0124(7) 0.0385(18) Uani 0.532(9) 1 d D . P C 1
H19A H 0.473274 0.588372 0.989762 0.046 Uiso 0.532(9) 1 calc R U P C 1
H19B H 0.394166 0.623816 1.073081 0.046 Uiso 0.532(9) 1 calc R U P C 1
C20A C 0.4240(5) 0.6496(3) 0.8901(6) 0.0472(19) Uani 0.532(9) 1 d D . P C 1
H20A H 0.414320 0.683838 0.910158 0.071 Uiso 0.532(9) 1 calc R U P C 1
H20B H 0.348911 0.636611 0.855927 0.071 Uiso 0.532(9) 1 calc R U P C 1
H20C H 0.485252 0.645804 0.825391 0.071 Uiso 0.532(9) 1 calc R U P C 1
C19B C 0.4554(6) 0.6463(3) 1.0225(8) 0.0341(17) Uani 0.468(9) 1 d D . P C 2
H19C H 0.395043 0.650069 1.089599 0.041 Uiso 0.468(9) 1 calc R U P C 2
H19D H 0.451975 0.675040 0.965788 0.041 Uiso 0.468(9) 1 calc R U P C 2
C20B C 0.4297(7) 0.6013(3) 0.9430(9) 0.056(2) Uani 0.468(9) 1 d D . P C 2
H20D H 0.491369 0.597037 0.878991 0.083 Uiso 0.468(9) 1 calc R U P C 2
H20E H 0.352483 0.604517 0.898499 0.083 Uiso 0.468(9) 1 calc R U P C 2
H20F H 0.428567 0.573173 1.000360 0.083 Uiso 0.468(9) 1 calc R U P C 2
C21 C 0.8747(3) 0.72880(13) 0.7326(3) 0.0484(8) Uani 1 1 d . . . . .
H21A H 0.804636 0.745000 0.768319 0.058 Uiso 1 1 calc R U . . .
H21B H 0.937256 0.728229 0.801336 0.058 Uiso 1 1 calc R U . . .
C22 C 0.9190(4) 0.75866(16) 0.6185(4) 0.0631(11) Uani 1 1 d . . . . .
H22A H 0.854897 0.762395 0.553656 0.076 Uiso 1 1 calc R U . . .
H22B H 0.986011 0.742176 0.579493 0.076 Uiso 1 1 calc R U . . .
H22C H 0.944332 0.790448 0.649534 0.076 Uiso 1 1 calc R U . . .
C23 C 0.7367(3) 0.67610(17) 0.5964(3) 0.0563(10) Uani 1 1 d . . . . .
H23A H 0.674749 0.698460 0.625926 0.068 Uiso 1 1 calc R U . . .
H23B H 0.766073 0.688631 0.513430 0.068 Uiso 1 1 calc R U . . .
C24 C 0.6813(3) 0.62766(18) 0.5722(3) 0.0645(12) Uani 1 1 d . . . . .
H24A H 0.641157 0.616998 0.650132 0.077 Uiso 1 1 calc R U . . .
H24B H 0.742879 0.604380 0.550573 0.077 Uiso 1 1 calc R U . . .
H24C H 0.623585 0.630022 0.500092 0.077 Uiso 1 1 calc R U . . .
C25 C 1.0918(3) 0.61273(12) 0.8246(3) 0.0384(6) Uani 1 1 d . . . . .
H25A H 1.104464 0.585252 0.884360 0.046 Uiso 1 1 calc R U . . .
H25B H 1.156850 0.612285 0.762194 0.046 Uiso 1 1 calc R U . . .
C26 C 1.1012(3) 0.65930(12) 0.9032(3) 0.0428(7) Uani 1 1 d . . . . .
H26A H 1.034537 0.661358 0.961827 0.051 Uiso 1 1 calc R U . . .
H26B H 1.099361 0.686962 0.844349 0.051 Uiso 1 1 calc R U . . .
H26C H 1.175745 0.659413 0.953744 0.051 Uiso 1 1 calc R U . . .
C27 C 0.9795(3) 0.55644(13) 0.6756(3) 0.0440(8) Uani 1 1 d . . . . .
H27A H 0.993823 0.530261 0.739088 0.053 Uiso 1 1 calc R U . . .
H27B H 0.901724 0.550405 0.632478 0.053 Uiso 1 1 calc R U . . .
C28 C 1.0757(3) 0.55437(14) 0.5738(3) 0.0476(8) Uani 1 1 d . . . . .
H28A H 1.153879 0.556945 0.616542 0.057 Uiso 1 1 calc R U . . .
H28B H 1.064781 0.581088 0.512741 0.057 Uiso 1 1 calc R U . . .
H28C H 1.070089 0.523758 0.526916 0.057 Uiso 1 1 calc R U . . .
C29 C 0.8181(3) 0.47380(11) 0.8429(3) 0.0369(6) Uani 1 1 d . . . . .
C30 C 0.7298(3) 0.48866(12) 0.7611(3) 0.0423(7) Uani 1 1 d . . . . .
H30 H 0.696133 0.519976 0.763846 0.051 Uiso 1 1 calc R U . . .
C31 C 0.6923(3) 0.45266(12) 0.6708(3) 0.0413(7) Uani 1 1 d . . . . .
H31 H 0.632291 0.457734 0.606223 0.050 Uiso 1 1 calc R U . . .
C32 C 0.7512(2) 0.41041(12) 0.6863(3) 0.0362(6) Uani 1 1 d . . . . .
C33 C 0.7397(3) 0.36656(12) 0.6088(3) 0.0404(7) Uani 1 1 d . U . . .
C34A C 0.7915(15) 0.3193(7) 0.6230(19) 0.062(4) Uani 0.514(5) 1 d . U P D 1
H34A H 0.842774 0.311843 0.694454 0.074 Uiso 0.514(5) 1 calc R U P D 1
C35A C 0.766(3) 0.2872(9) 0.536(2) 0.063(5) Uani 0.514(5) 1 d . U P D 1
H35A H 0.793454 0.254881 0.537081 0.076 Uiso 0.514(5) 1 calc R U P D 1
C36A C 0.695(2) 0.3063(8) 0.442(3) 0.051(4) Uani 0.514(5) 1 d . U P D 1
H36A H 0.669059 0.289116 0.366437 0.061 Uiso 0.514(5) 1 calc R U P D 1
S2A S 0.6552(5) 0.36499(19) 0.4731(5) 0.0454(8) Uani 0.514(5) 1 d . U P D 1
C34B C 0.668(2) 0.3584(9) 0.499(2) 0.062(6) Uani 0.486(5) 1 d . U P D 2
H34B H 0.618440 0.382890 0.464134 0.074 Uiso 0.486(5) 1 calc R U P D 2
C35B C 0.672(2) 0.3145(9) 0.445(3) 0.056(5) Uani 0.486(5) 1 d . U P D 2
H35B H 0.626696 0.304347 0.371410 0.067 Uiso 0.486(5) 1 calc R U P D 2
C36B C 0.754(3) 0.2865(11) 0.512(2) 0.059(5) Uani 0.486(5) 1 d . U P D 2
H36B H 0.774024 0.254616 0.487789 0.071 Uiso 0.486(5) 1 calc R U P D 2
S2B S 0.8138(4) 0.31547(13) 0.6452(5) 0.0511(10) Uani 0.486(5) 1 d . U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ge1A C29 1.985(3) . ?
Ge1A C1 2.022(3) . ?
Ge1A Ge1A 2.3443(9) 3_767 ?
Ge1B C1 1.799(4) . ?
Ge1B O1B 1.813(8) 3_767 ?
Ge1B O1B 1.831(8) . ?
Ge1B C29 1.863(3) . ?
Ge1B Ge1B 2.663(4) 3_767 ?
Ge1C C1 2.210(10) . ?
Ge1C Ge1C 2.351(19) 3_767 ?
Ge1C S1 2.750(9) 3_767 ?
Ge1D C1 2.072(13) . ?
Ge1D Ge1D 2.36(2) 3_767 ?
S1 C29 1.713(3) . ?
S1 C32 1.724(3) . ?
C1 C2 1.419(4) . ?
C1 C12 1.428(4) . ?
C2 C6 1.393(4) . ?
C2 C3 1.537(4) . ?
C3 C15A 1.542(7) . ?
C3 C13 1.547(5) . ?
C3 C15B 1.550(16) . ?
C3 C4 1.555(4) . ?
C4 C5 1.545(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.514(4) . ?
C5 C19B 1.525(7) . ?
C5 C17A 1.528(11) . ?
C5 C17B 1.550(12) . ?
C5 C19A 1.612(7) . ?
C6 C7 1.388(4) . ?
C7 C8 1.387(4) . ?
C7 H7 0.9500 . ?
C8 C12 1.381(4) . ?
C8 C9 1.518(4) . ?
C9 C21 1.546(5) . ?
C9 C10 1.550(5) . ?
C9 C23 1.556(5) . ?
C10 C11 1.555(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C27 1.542(4) . ?
C11 C12 1.546(4) . ?
C11 C25 1.546(4) . ?
C13 C14 1.520(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15A C16A 1.530(14) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C15B C16B 1.64(4) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17A C18A 1.533(16) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C17B C18B 1.57(2) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19A C20A 1.519(8) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C19B C20B 1.522(9) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21 C22 1.536(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.503(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.530(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.533(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.356(5) . ?
C30 C31 1.426(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.357(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.462(4) . ?
C33 C34B 1.39(2) . ?
C33 C34A 1.444(19) . ?
C33 S2A 1.678(5) . ?
C33 S2B 1.685(5) . ?
C34A C35A 1.30(3) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.35(4) . ?
C35A H35A 0.9500 . ?
C36A S2A 1.72(2) . ?
C36A H36A 0.9500 . ?
C34B C35B 1.34(4) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.38(4) . ?
C35B H35B 0.9500 . ?
C36B S2B 1.72(3) . ?
C36B H36B 0.9500 . ?

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 Ge1A C1 100.55(12) . . ?
C29 Ge1A Ge1A 114.25(9) . 3_767 ?
C1 Ge1A Ge1A 124.73(9) . 3_767 ?
C1 Ge1B O1B 122.3(3) . 3_767 ?
C1 Ge1B O1B 115.3(3) . . ?
O1B Ge1B O1B 86.1(4) 3_767 . ?
C1 Ge1B C29 114.58(16) . . ?
O1B Ge1B C29 109.8(3) 3_767 . ?
O1B Ge1B C29 104.2(3) . . ?
C1 Ge1B Ge1B 131.11(15) . 3_767 ?
C29 Ge1B Ge1B 113.57(15) . 3_767 ?
Ge1B O1B Ge1B 93.9(4) 3_767 . ?
C1 Ge1C Ge1C 111.4(6) . 3_767 ?
C1 Ge1C S1 116.3(4) . 3_767 ?
Ge1C Ge1C S1 117.5(6) 3_767 3_767 ?
C1 Ge1D Ge1D 120.4(8) . 3_767 ?
C29 S1 C32 93.17(16) . . ?
C29 S1 Ge1C 65.4(2) . 3_767 ?
C32 S1 Ge1C 158.3(2) . 3_767 ?
C2 C1 C12 117.2(3) . . ?
C2 C1 Ge1B 128.0(2) . . ?
C12 C1 Ge1B 112.9(2) . . ?
C2 C1 Ge1A 114.4(2) . . ?
C12 C1 Ge1A 127.6(2) . . ?
C2 C1 Ge1D 113.7(4) . . ?
C12 C1 Ge1D 122.2(4) . . ?
C2 C1 Ge1C 131.7(3) . . ?
C12 C1 Ge1C 102.9(3) . . ?
C6 C2 C1 121.1(3) . . ?
C6 C2 C3 110.0(2) . . ?
C1 C2 C3 128.8(3) . . ?
C2 C3 C15A 115.4(7) . . ?
C2 C3 C13 110.0(2) . . ?
C15A C3 C13 108.0(8) . . ?
C2 C3 C15B 105.4(16) . . ?
C13 C3 C15B 117.8(19) . . ?
C2 C3 C4 103.4(2) . . ?
C15A C3 C4 110.0(7) . . ?
C13 C3 C4 109.9(3) . . ?
C15B C3 C4 109(2) . . ?
C5 C4 C3 109.7(2) . . ?
C5 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C6 C5 C19B 115.7(4) . . ?
C6 C5 C17A 110.2(7) . . ?
C6 C5 C4 102.4(2) . . ?
C19B C5 C4 119.0(4) . . ?
C17A C5 C4 117.0(9) . . ?
C6 C5 C17B 108.4(9) . . ?
C19B C5 C17B 104.5(12) . . ?
C4 C5 C17B 106.2(12) . . ?
C6 C5 C19A 105.9(3) . . ?
C17A C5 C19A 117.3(9) . . ?
C4 C5 C19A 102.5(3) . . ?
C7 C6 C2 120.7(2) . . ?
C7 C6 C5 125.5(3) . . ?
C2 C6 C5 113.9(2) . . ?
C8 C7 C6 118.8(3) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
C12 C8 C7 122.2(3) . . ?
C12 C8 C9 113.7(2) . . ?
C7 C8 C9 124.0(3) . . ?
C8 C9 C21 110.8(2) . . ?
C8 C9 C10 102.5(3) . . ?
C21 C9 C10 112.5(3) . . ?
C8 C9 C23 108.7(3) . . ?
C21 C9 C23 109.9(3) . . ?
C10 C9 C23 112.2(3) . . ?
C9 C10 C11 109.9(2) . . ?
C9 C10 H10A 109.7 . . ?
C11 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
C11 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C27 C11 C12 113.5(2) . . ?
C27 C11 C25 109.2(3) . . ?
C12 C11 C25 110.1(2) . . ?
C27 C11 C10 110.1(2) . . ?
C12 C11 C10 102.7(2) . . ?
C25 C11 C10 111.1(3) . . ?
C8 C12 C1 119.9(2) . . ?
C8 C12 C11 110.6(3) . . ?
C1 C12 C11 129.3(3) . . ?
C14 C13 C3 115.0(3) . . ?
C14 C13 H13A 108.5 . . ?
C3 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
C3 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
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 . . ?
C16A C15A C3 113.1(7) . . ?
C16A C15A H15A 109.0 . . ?
C3 C15A H15A 109.0 . . ?
C16A C15A H15B 109.0 . . ?
C3 C15A H15B 109.0 . . ?
H15A C15A H15B 107.8 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C3 C15B C16B 116(2) . . ?
C3 C15B H15C 108.2 . . ?
C16B C15B H15C 108.2 . . ?
C3 C15B H15D 108.2 . . ?
C16B C15B H15D 108.2 . . ?
H15C C15B H15D 107.4 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C5 C17A C18A 109.1(13) . . ?
C5 C17A H17A 109.9 . . ?
C18A C17A H17A 109.9 . . ?
C5 C17A H17B 109.9 . . ?
C18A C17A H17B 109.9 . . ?
H17A C17A H17B 108.3 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C5 C17B C18B 122.6(15) . . ?
C5 C17B H17C 106.7 . . ?
C18B C17B H17C 106.7 . . ?
C5 C17B H17D 106.7 . . ?
C18B C17B H17D 106.7 . . ?
H17C C17B H17D 106.6 . . ?
C17B C18B H18D 109.5 . . ?
C17B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C17B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C20A C19A C5 115.6(5) . . ?
C20A C19A H19A 108.4 . . ?
C5 C19A H19A 108.4 . . ?
C20A C19A H19B 108.4 . . ?
C5 C19A H19B 108.4 . . ?
H19A C19A H19B 107.5 . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C20B C19B C5 109.4(6) . . ?
C20B C19B H19C 109.8 . . ?
C5 C19B H19C 109.8 . . ?
C20B C19B H19D 109.8 . . ?
C5 C19B H19D 109.8 . . ?
H19C C19B H19D 108.2 . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C22 C21 C9 114.4(3) . . ?
C22 C21 H21A 108.7 . . ?
C9 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C9 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
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 114.9(3) . . ?
C24 C23 H23A 108.5 . . ?
C9 C23 H23A 108.5 . . ?
C24 C23 H23B 108.5 . . ?
C9 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
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 116.0(3) . . ?
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 . . ?
C28 C27 C11 114.2(3) . . ?
C28 C27 H27A 108.7 . . ?
C11 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
C11 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
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 110.3(2) . . ?
C30 C29 Ge1B 120.0(3) . . ?
S1 C29 Ge1B 127.79(19) . . ?
C30 C29 Ge1A 128.7(2) . . ?
S1 C29 Ge1A 120.98(18) . . ?
C29 C30 C31 113.4(3) . . ?
C29 C30 H30 123.3 . . ?
C31 C30 H30 123.3 . . ?
C32 C31 C30 113.1(3) . . ?
C32 C31 H31 123.4 . . ?
C30 C31 H31 123.4 . . ?
C31 C32 C33 128.3(3) . . ?
C31 C32 S1 110.0(2) . . ?
C33 C32 S1 121.6(2) . . ?
C34B C33 C32 128.6(11) . . ?
C34A C33 C32 132.3(8) . . ?
C34A C33 S2A 106.4(8) . . ?
C32 C33 S2A 121.4(3) . . ?
C34B C33 S2B 108.5(11) . . ?
C32 C33 S2B 122.9(3) . . ?
C35A C34A C33 118.1(16) . . ?
C35A C34A H34A 120.9 . . ?
C33 C34A H34A 120.9 . . ?
C34A C35A C36A 110(2) . . ?
C34A C35A H35A 124.8 . . ?
C36A C35A H35A 124.8 . . ?
C35A C36A S2A 112.7(19) . . ?
C35A C36A H36A 123.6 . . ?
S2A C36A H36A 123.6 . . ?
C33 S2A C36A 92.2(10) . . ?
C35B C34B C33 118(2) . . ?
C35B C34B H34B 121.2 . . ?
C33 C34B H34B 121.2 . . ?
C34B C35B C36B 109(2) . . ?
C34B C35B H35B 125.3 . . ?
C36B C35B H35B 125.3 . . ?
C35B C36B S2B 113(2) . . ?
C35B C36B H36B 123.7 . . ?
S2B C36B H36B 123.7 . . ?
C33 S2B C36B 91.8(11) . . ?

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
C1 Ge1B O1B Ge1B -124.0(3) . . . 3_767 ?
O1B Ge1B O1B Ge1B 0.006(0) 3_767 . . 3_767 ?
C29 Ge1B O1B Ge1B 109.5(3) . . . 3_767 ?
O1B Ge1B C1 C2 -147.1(4) 3_767 . . . ?
O1B Ge1B C1 C2 -45.0(4) . . . . ?
C29 Ge1B C1 C2 76.0(3) . . . . ?
Ge1B Ge1B C1 C2 -93.3(3) 3_767 . . . ?
O1B Ge1B C1 C12 49.1(4) 3_767 . . . ?
O1B Ge1B C1 C12 151.2(3) . . . . ?
C29 Ge1B C1 C12 -87.8(2) . . . . ?
Ge1B Ge1B C1 C12 102.9(3) 3_767 . . . ?
C12 C1 C2 C6 2.6(4) . . . . ?
Ge1B C1 C2 C6 -160.6(2) . . . . ?
Ge1A C1 C2 C6 -168.1(2) . . . . ?
Ge1D C1 C2 C6 154.3(4) . . . . ?
Ge1C C1 C2 C6 145.3(4) . . . . ?
C12 C1 C2 C3 -172.9(3) . . . . ?
Ge1B C1 C2 C3 24.0(4) . . . . ?
Ge1A C1 C2 C3 16.4(4) . . . . ?
Ge1D C1 C2 C3 -21.2(5) . . . . ?
Ge1C C1 C2 C3 -30.2(6) . . . . ?
C6 C2 C3 C15A 120.9(9) . . . . ?
C1 C2 C3 C15A -63.2(9) . . . . ?
C6 C2 C3 C13 -116.6(3) . . . . ?
C1 C2 C3 C13 59.3(4) . . . . ?
C6 C2 C3 C15B 115(2) . . . . ?
C1 C2 C3 C15B -69(2) . . . . ?
C6 C2 C3 C4 0.8(3) . . . . ?
C1 C2 C3 C4 176.6(3) . . . . ?
C2 C3 C4 C5 4.2(3) . . . . ?
C15A C3 C4 C5 -119.5(8) . . . . ?
C13 C3 C4 C5 121.7(3) . . . . ?
C15B C3 C4 C5 -107.6(17) . . . . ?
C3 C4 C5 C6 -7.2(3) . . . . ?
C3 C4 C5 C19B 121.9(4) . . . . ?
C3 C4 C5 C17A -127.8(9) . . . . ?
C3 C4 C5 C17B -120.7(10) . . . . ?
C3 C4 C5 C19A 102.5(4) . . . . ?
C1 C2 C6 C7 -1.5(4) . . . . ?
C3 C2 C6 C7 174.8(3) . . . . ?
C1 C2 C6 C5 178.0(3) . . . . ?
C3 C2 C6 C5 -5.7(3) . . . . ?
C19B C5 C6 C7 56.4(5) . . . . ?
C17A C5 C6 C7 -47.4(10) . . . . ?
C4 C5 C6 C7 -172.5(3) . . . . ?
C17B C5 C6 C7 -60.6(13) . . . . ?
C19A C5 C6 C7 80.4(4) . . . . ?
C19B C5 C6 C2 -123.1(4) . . . . ?
C17A C5 C6 C2 133.2(10) . . . . ?
C4 C5 C6 C2 8.0(3) . . . . ?
C17B C5 C6 C2 120.0(13) . . . . ?
C19A C5 C6 C2 -99.0(4) . . . . ?
C2 C6 C7 C8 -0.8(4) . . . . ?
C5 C6 C7 C8 179.8(3) . . . . ?
C6 C7 C8 C12 1.8(4) . . . . ?
C6 C7 C8 C9 177.9(3) . . . . ?
C12 C8 C9 C21 -122.8(3) . . . . ?
C7 C8 C9 C21 60.7(4) . . . . ?
C12 C8 C9 C10 -2.6(3) . . . . ?
C7 C8 C9 C10 -179.0(3) . . . . ?
C12 C8 C9 C23 116.4(3) . . . . ?
C7 C8 C9 C23 -60.1(4) . . . . ?
C8 C9 C10 C11 -2.8(3) . . . . ?
C21 C9 C10 C11 116.2(3) . . . . ?
C23 C9 C10 C11 -119.2(3) . . . . ?
C9 C10 C11 C27 127.6(3) . . . . ?
C9 C10 C11 C12 6.4(3) . . . . ?
C9 C10 C11 C25 -111.3(3) . . . . ?
C7 C8 C12 C1 -0.6(4) . . . . ?
C9 C8 C12 C1 -177.1(3) . . . . ?
C7 C8 C12 C11 -176.5(3) . . . . ?
C9 C8 C12 C11 7.0(3) . . . . ?
C2 C1 C12 C8 -1.6(4) . . . . ?
Ge1B C1 C12 C8 164.0(2) . . . . ?
Ge1A C1 C12 C8 167.7(2) . . . . ?
Ge1D C1 C12 C8 -150.8(5) . . . . ?
Ge1C C1 C12 C8 -154.0(3) . . . . ?
C2 C1 C12 C11 173.5(3) . . . . ?
Ge1B C1 C12 C11 -20.9(4) . . . . ?
Ge1A C1 C12 C11 -17.2(4) . . . . ?
Ge1D C1 C12 C11 24.3(6) . . . . ?
Ge1C C1 C12 C11 21.1(4) . . . . ?
C27 C11 C12 C8 -126.9(3) . . . . ?
C25 C11 C12 C8 110.3(3) . . . . ?
C10 C11 C12 C8 -8.1(3) . . . . ?
C27 C11 C12 C1 57.6(4) . . . . ?
C25 C11 C12 C1 -65.1(4) . . . . ?
C10 C11 C12 C1 176.5(3) . . . . ?
C2 C3 C13 C14 50.6(4) . . . . ?
C15A C3 C13 C14 177.3(7) . . . . ?
C15B C3 C13 C14 171(2) . . . . ?
C4 C3 C13 C14 -62.7(3) . . . . ?
C2 C3 C15A C16A 179.3(8) . . . . ?
C13 C3 C15A C16A 55.7(13) . . . . ?
C4 C3 C15A C16A -64.3(12) . . . . ?
C2 C3 C15B C16B 179(3) . . . . ?
C13 C3 C15B C16B 56(4) . . . . ?
C4 C3 C15B C16B -70(4) . . . . ?
C6 C5 C17A C18A -178.7(9) . . . . ?
C4 C5 C17A C18A -62.4(13) . . . . ?
C19A C5 C17A C18A 60.0(14) . . . . ?
C6 C5 C17B C18B -174.5(16) . . . . ?
C19B C5 C17B C18B 62(2) . . . . ?
C4 C5 C17B C18B -65(2) . . . . ?
C6 C5 C19A C20A -65.6(7) . . . . ?
C17A C5 C19A C20A 57.9(10) . . . . ?
C4 C5 C19A C20A -172.6(5) . . . . ?
C6 C5 C19B C20B 55.8(7) . . . . ?
C4 C5 C19B C20B -66.9(7) . . . . ?
C17B C5 C19B C20B 174.9(11) . . . . ?
C8 C9 C21 C22 177.7(3) . . . . ?
C10 C9 C21 C22 63.6(4) . . . . ?
C23 C9 C21 C22 -62.2(4) . . . . ?
C8 C9 C23 C24 -48.2(4) . . . . ?
C21 C9 C23 C24 -169.6(3) . . . . ?
C10 C9 C23 C24 64.4(4) . . . . ?
C27 C11 C25 C26 179.9(3) . . . . ?
C12 C11 C25 C26 -54.8(4) . . . . ?
C10 C11 C25 C26 58.3(3) . . . . ?
C12 C11 C27 C28 174.4(3) . . . . ?
C25 C11 C27 C28 -62.4(4) . . . . ?
C10 C11 C27 C28 59.8(4) . . . . ?
C32 S1 C29 C30 1.3(2) . . . . ?
Ge1C S1 C29 C30 177.8(3) 3_767 . . . ?
C32 S1 C29 Ge1B -162.5(2) . . . . ?
C32 S1 C29 Ge1A -179.97(17) . . . . ?
C1 Ge1B C29 C30 17.3(3) . . . . ?
O1B Ge1B C29 C30 -124.8(4) 3_767 . . . ?
O1B Ge1B C29 C30 144.2(4) . . . . ?
Ge1B Ge1B C29 C30 -171.4(2) 3_767 . . . ?
C1 Ge1B C29 S1 179.77(19) . . . . ?
O1B Ge1B C29 S1 37.7(4) 3_767 . . . ?
O1B Ge1B C29 S1 -53.3(4) . . . . ?
Ge1B Ge1B C29 S1 -9.0(3) 3_767 . . . ?
S1 C29 C30 C31 -1.6(3) . . . . ?
Ge1B C29 C30 C31 163.7(2) . . . . ?
Ge1A C29 C30 C31 179.8(2) . . . . ?
C29 C30 C31 C32 1.2(4) . . . . ?
C30 C31 C32 C33 -177.4(3) . . . . ?
C30 C31 C32 S1 -0.1(3) . . . . ?
C29 S1 C32 C31 -0.7(2) . . . . ?
Ge1C S1 C32 C31 -9.3(7) 3_767 . . . ?
C29 S1 C32 C33 176.8(2) . . . . ?
Ge1C S1 C32 C33 168.1(6) 3_767 . . . ?
C31 C32 C33 C34B 1.9(14) . . . . ?
S1 C32 C33 C34B -175.0(13) . . . . ?
C31 C32 C33 C34A -174.8(11) . . . . ?
S1 C32 C33 C34A 8.2(12) . . . . ?
C31 C32 C33 S2A 6.2(5) . . . . ?
S1 C32 C33 S2A -170.7(3) . . . . ?
C31 C32 C33 S2B -176.4(3) . . . . ?
S1 C32 C33 S2B 6.6(4) . . . . ?
C32 C33 C34A C35A -178.6(17) . . . . ?
S2A C33 C34A C35A 0(2) . . . . ?
C33 C34A C35A C36A 2(3) . . . . ?
C34A C35A C36A S2A -3(3) . . . . ?
C34A C33 S2A C36A -1.9(12) . . . . ?
C32 C33 S2A C36A 177.3(9) . . . . ?
C35A C36A S2A C33 3(2) . . . . ?
C32 C33 C34B C35B -179.5(17) . . . . ?
S2B C33 C34B C35B -1(2) . . . . ?
C33 C34B C35B C36B -2(3) . . . . ?
C34B C35B C36B S2B 3(3) . . . . ?
C34B C33 S2B C36B 2.5(16) . . . . ?
C32 C33 S2B C36B -178.9(12) . . . . ?
C35B C36B S2B C33 -4(2) . . . . ?

_refine_diff_density_max         0.923
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.074


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane and HMDSO'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2-thienyl
_database_code_depnum_ccdc_archive 'CCDC 2077124'
loop_
_audit_author_name
_audit_author_address
'Daisuke Hashizume'
;RIKEN Center for Emergent Matter Science (CEMS)
Japan
;
_audit_update_record             
;
2021-04-13 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        bis(thiophen-2-yl)digermene
_chemical_name_common            ?
_chemical_melting_point          '427-429 (dec.)'
_chemical_formula_moiety         'C64 H96 Ge2 S2, 0.5(C4 H8 O)'
_chemical_formula_sum            'C66 H100 Ge2 O0.50 S2'
_chemical_formula_weight         1110.75

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   11.3963(5)
_cell_length_b                   16.3240(6)
_cell_length_c                   18.0362(7)
_cell_angle_alpha                103.576(3)
_cell_angle_beta                 105.459(3)
_cell_angle_gamma                95.039(3)
_cell_volume                     3102.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    11079
_cell_measurement_theta_min      2.08
_cell_measurement_theta_max      32.09

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.061
_exptl_absorpt_coefficient_mu    1.074
_shelx_estimated_absorpt_T_min   0.846
_shelx_estimated_absorpt_T_max   0.937
_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_absorpt_correction_T_min  0.272
_exptl_absorpt_correction_T_max  0.937

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            27050
_diffrn_reflns_av_unetI/netI     0.1197
_diffrn_reflns_av_R_equivalents  0.1254
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.911
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             10696
_reflns_number_gt                8017
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.20a'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a'
_computing_structure_solution    SIR2011
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    SHELXLE
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1432P)²+6.6895P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10696
_refine_ls_number_parameters     736
_refine_ls_number_restraints     187
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0867
_refine_ls_wR_factor_ref         0.2553
_refine_ls_wR_factor_gt          0.2365
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

_refine_diff_density_max         1.666
_refine_diff_density_min         -1.695
_refine_diff_density_rms         0.170


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF and pentane'
