#------------------------------------------------------------------------------
#$Date: 2022-12-01 01:53:08 +0200 (Thu, 01 Dec 2022) $
#$Revision: 279657 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/18/7711850.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7711850
loop_
_publ_author_name
'Yagura, Shogo'
'Hayakawa, Naoki'
'Kuroda, Airi'
'Ota, Kei'
'Tanishita, Rhota'
'Urasaki, Genya'
'Nakahodo, Tsukasa'
'Nakai, Hidetaka'
'Hoshino, Manabu'
'Hashizume, Daisuke'
'Matsuo, Tsukasa'
_publ_section_title
;
 A series of (E)-1,2-diaryldigermenes incorporating bulky Eind
 groups: structural characteristics and absorption properties.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d2dt03427a
_journal_year                    2022
_chemical_formula_moiety         'C68 H100 Ge2'
_chemical_formula_sum            'C68 H100 Ge2'
_chemical_formula_weight         1062.65
_chemical_name_systematic        diphenyldigermene
_chemical_temperature_decomposition 489.0(10)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-13 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                108.141(7)
_cell_angle_beta                 100.768(7)
_cell_angle_gamma                98.913(9)
_cell_formula_units_Z            1
_cell_length_a                   9.7901(13)
_cell_length_b                   10.5043(12)
_cell_length_c                   16.1645(17)
_cell_measurement_reflns_used    4954
_cell_measurement_temperature    200
_cell_measurement_theta_max      32.3589
_cell_measurement_theta_min      2.6537
_cell_volume                     1510.9(3)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    SHELXLE
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SIR-2004
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku AFC-8 with Saturn70 CCD'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38970
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.055
_diffrn_reflns_theta_min         2.654
_diffrn_source                   'Fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_T_max  0.9501
_exptl_absorpt_correction_T_min  0.9059
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   Numabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       prism
_exptl_crystal_F_000             572
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         8831
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0665P)²+0.7359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1467
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7259
_reflns_number_total             8831
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03427a2.cif
_cod_data_source_block           Eind-Ph-Ge-Ge-Ph-Eind-200K
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '_chemical_melting_point' was changed to
'_chemical_temperature_decomposition' since the value had been given
as '488-490 (dec.)'. The value was changed to '489.0(10)' -- the
average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7711850
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.906
_shelx_estimated_absorpt_t_max   0.933
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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 . . .
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'
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_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_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) . . . . ?
