#------------------------------------------------------------------------------
#$Date: 2025-07-06 17:40:43 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300653 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/42/1574263.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_1574263
loop_
_publ_author_name
'Kern, Ralf H.'
'Hiller, Noemi'
'Eichele, Klaus'
'Schubert, Hartmut'
'Tönshoff, Christina'
'Bettinger, Holger F.'
'Wesemann, Lars'
_publ_section_title
;
 Boradigermaallyl: inhibition of CH bond activation by borane CO adduct
 formation followed by CO insertion
;
_journal_issue                   18
_journal_name_full               'Chemical Science'
_journal_page_first              7759
_journal_page_last               7765
_journal_paper_doi               10.1039/D5SC00881F
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C106 H140 B Cl Ge2 O2'
_chemical_formula_weight         1637.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-01-20 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.021(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.5707(6)
_cell_length_b                   18.9384(6)
_cell_length_c                   26.3009(8)
_cell_measurement_reflns_used    9517
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.64
_cell_volume                     9321.1(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  Platon,Wingx,Shelxle
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            195734
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.619
_diffrn_reflns_theta_min         1.530
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_description       prism
_exptl_crystal_F_000             3512
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1039
_refine_ls_number_reflns         21434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0506P)²+6.1737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.0992
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17015
_reflns_number_total             21434
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc00881f2.cif
_cod_data_source_block           RK345_0m_a
_cod_depositor_comments
'Adding full bibliography for 1574261--1574268.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1574263
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge2 Ge 0.50980(2) 0.25517(2) 0.67997(2) 0.01383(5) Uani 1 1 d . . . . .
Ge1 Ge 0.30080(2) 0.28315(2) 0.61273(2) 0.01354(5) Uani 1 1 d . . . . .
Cl1 Cl 0.42369(2) 0.28261(3) 0.55284(2) 0.02174(10) Uani 1 1 d . . . . .
O2 O 0.38850(6) 0.25883(7) 0.72485(5) 0.0182(3) Uani 1 1 d . . . . .
O1 O 0.46465(6) 0.15901(7) 0.66658(5) 0.0181(3) Uani 1 1 d . . . . .
C3 C 0.55409(9) -0.03469(10) 0.66732(7) 0.0199(4) Uani 1 1 d . . . . .
C4 C 0.60106(10) 0.51053(11) 0.62644(8) 0.0234(4) Uani 1 1 d . . . . .
C5 C 0.19641(10) 0.11745(10) 0.45715(7) 0.0200(4) Uani 1 1 d . . . . .
H5 H 0.220235 0.086498 0.439523 0.024 Uiso 1 1 calc R U . . .
C6 C 0.22215(9) 0.18625(10) 0.46836(6) 0.0161(3) Uani 1 1 d . . . . .
C7 C 0.63952(9) 0.43106(10) 0.70206(7) 0.0186(4) Uani 1 1 d . . . . .
C8 C 0.28560(9) 0.20983(10) 0.45012(7) 0.0191(4) Uani 1 1 d . . . . .
H8 H 0.304309 0.254712 0.469158 0.023 Uiso 1 1 calc R U . . .
C9 C 0.20713(9) 0.30926(10) 0.50303(7) 0.0163(3) Uani 1 1 d . . . . .
C10 C 0.62418(10) 0.49886(10) 0.68087(8) 0.0218(4) Uani 1 1 d . . . . .
H10 H 0.629718 0.537972 0.704350 0.026 Uiso 1 1 calc R U . . .
C11 C 0.51317(9) 0.26712(10) 0.75461(7) 0.0166(4) Uani 1 1 d . . . . .
C12 C 0.59479(10) 0.07383(10) 0.63581(7) 0.0198(4) Uani 1 1 d . . . . .
C13 C 0.61280(9) 0.24088(10) 0.68556(6) 0.0152(3) Uani 1 1 d . . . . .
C14 C 0.71991(10) 0.17000(10) 0.71813(7) 0.0221(4) Uani 1 1 d . . . . .
H14 H 0.741762 0.125056 0.726824 0.027 Uiso 1 1 calc R U . . .
C15 C 0.56771(10) 0.00541(10) 0.62719(7) 0.0221(4) Uani 1 1 d . . . . .
H15 H 0.558241 -0.014484 0.592664 0.026 Uiso 1 1 calc R U . . .
C16 C 0.52984(10) -0.11144(11) 0.65987(8) 0.0235(4) Uani 1 1 d . . . . .
H16 H 0.495261 -0.119034 0.680809 0.028 Uiso 1 1 calc R U . . .
C17 C 0.27692(12) 0.56746(12) 0.75634(8) 0.0301(5) Uani 1 1 d . . . . .
H17 H 0.227766 0.579422 0.757813 0.036 Uiso 1 1 calc R U . . .
C18 C 0.26346(11) 0.22529(11) 0.39008(7) 0.0247(4) Uani 1 1 d . . . . .
H18A H 0.242673 0.182693 0.370434 0.037 Uiso 1 1 calc R U . . .
H18B H 0.305554 0.239622 0.379631 0.037 Uiso 1 1 calc R U . . .
H18C H 0.228055 0.263413 0.381940 0.037 Uiso 1 1 calc R U . . .
C19 C 0.57586(10) 0.27515(10) 0.79627(7) 0.0177(4) Uani 1 1 d . . . . .
H19 H 0.620919 0.271426 0.789672 0.021 Uiso 1 1 calc R U . . .
C20 C 0.34148(9) 0.06194(10) 0.62323(7) 0.0192(4) Uani 1 1 d . . . . .
C21 C 0.50713(10) 0.29413(10) 0.85768(7) 0.0221(4) Uani 1 1 d . . . . .
H21 H 0.505937 0.304227 0.892793 0.027 Uiso 1 1 calc R U . . .
C22 C 0.25188(10) 0.45592(9) 0.60776(7) 0.0180(4) Uani 1 1 d . . . . .
C23 C 0.17915(10) 0.35176(10) 0.45817(7) 0.0214(4) Uani 1 1 d . . . . .
H23 H 0.155404 0.330168 0.425115 0.026 Uiso 1 1 calc R U . . .
C24 C 0.24157(9) 0.34094(9) 0.55295(6) 0.0151(3) Uani 1 1 d . . . . .
C25 C 0.18536(11) 0.42452(11) 0.46097(7) 0.0258(4) Uani 1 1 d . . . . .
H25 H 0.170074 0.452461 0.429683 0.031 Uiso 1 1 calc R U . . .
C26 C 0.30511(11) 0.01945(11) 0.58066(8) 0.0270(4) Uani 1 1 d . . . . .
H26 H 0.281115 0.040411 0.547404 0.032 Uiso 1 1 calc R U . . .
C27 C 0.32076(10) 0.47050(10) 0.64132(7) 0.0192(4) Uani 1 1 d . . . . .
C28 C 0.59401(10) 0.45240(11) 0.59296(8) 0.0232(4) Uani 1 1 d . . . . .
H28 H 0.578052 0.459952 0.555626 0.028 Uiso 1 1 calc R U . . .
C29 C 0.13742(10) 0.09255(10) 0.47074(7) 0.0217(4) Uani 1 1 d . . . . .
C30 C 0.12781(9) 0.20748(10) 0.50989(7) 0.0182(4) Uani 1 1 d . . . . .
C31 C 0.65678(9) 0.30087(10) 0.68877(7) 0.0169(4) Uani 1 1 d . . . . .
C32 C 0.24492(10) 0.32654(11) 0.77393(7) 0.0247(4) Uani 1 1 d . . . . .
H32 H 0.234373 0.336532 0.806230 0.030 Uiso 1 1 calc R U . . .
C33 C 0.64572(9) 0.17404(10) 0.69779(7) 0.0172(4) Uani 1 1 d . . . . .
C34 C 0.57258(10) 0.28864(10) 0.84758(7) 0.0215(4) Uani 1 1 d . . . . .
H34 H 0.615479 0.294109 0.875829 0.026 Uiso 1 1 calc R U . . .
C35 C 0.56685(10) -0.00334(10) 0.71708(7) 0.0200(4) Uani 1 1 d . . . . .
H35 H 0.556681 -0.029502 0.744826 0.024 Uiso 1 1 calc R U . . .
C36 C 0.19144(10) 0.48158(10) 0.62092(7) 0.0203(4) Uani 1 1 d . . . . .
C37 C 0.73124(10) 0.29407(10) 0.70974(7) 0.0217(4) Uani 1 1 d . . . . .
H37 H 0.760604 0.334723 0.712771 0.026 Uiso 1 1 calc R U . . .
C38 C 0.63131(9) 0.37300(10) 0.66769(7) 0.0173(4) Uani 1 1 d . . . . .
C39 C 0.44315(9) 0.28520(10) 0.81759(7) 0.0178(4) Uani 1 1 d . . . . .
C40 C 0.21414(10) 0.45588(10) 0.50999(7) 0.0234(4) Uani 1 1 d . . . . .
H40 H 0.216912 0.505911 0.512297 0.028 Uiso 1 1 calc R U . . .
C41 C 0.20785(10) 0.32492(10) 0.67838(7) 0.0204(4) Uani 1 1 d . . . . .
H41 H 0.172096 0.333197 0.645652 0.025 Uiso 1 1 calc R U . . .
C42 C 0.19285(10) 0.33768(11) 0.72604(8) 0.0254(4) Uani 1 1 d . . . . .
H42 H 0.146854 0.354048 0.725765 0.031 Uiso 1 1 calc R U . . .
C43 C 0.31242(10) 0.30103(10) 0.77585(7) 0.0192(4) Uani 1 1 d . . . . .
C44 C 0.26904(11) 0.52977(10) 0.70362(7) 0.0244(4) Uani 1 1 d . . . . .
C45 C 0.32804(10) 0.50636(10) 0.68883(7) 0.0230(4) Uani 1 1 d . . . . .
H45 H 0.374620 0.515144 0.711864 0.028 Uiso 1 1 calc R U . . .
C46 C 0.32427(9) 0.28749(9) 0.72707(7) 0.0164(3) Uani 1 1 d . . . . .
C47 C 0.60746(10) 0.32388(11) 0.57236(7) 0.0224(4) Uani 1 1 d . . . . .
H47 H 0.585020 0.281959 0.584195 0.027 Uiso 1 1 calc R U . . .
C48 C 0.20179(10) 0.51780(10) 0.66862(8) 0.0235(4) Uani 1 1 d . . . . .
H48 H 0.161168 0.535004 0.677547 0.028 Uiso 1 1 calc R U . . .
C49 C 0.37032(10) 0.28453(10) 0.82785(7) 0.0205(4) Uani 1 1 d . . . . .
C50 C 0.76245(10) 0.22949(11) 0.72598(8) 0.0240(4) Uani 1 1 d . . . . .
H50 H 0.812501 0.225967 0.742348 0.029 Uiso 1 1 calc R U . . .
C51 C 0.37591(10) 0.03018(11) 0.67184(8) 0.0237(4) Uani 1 1 d . . . . .
H51 H 0.401289 0.058391 0.701153 0.028 Uiso 1 1 calc R U . . .
C52 C 0.58356(11) 0.58328(11) 0.60141(8) 0.0287(4) Uani 1 1 d . . . . .
H52 H 0.535661 0.579494 0.574346 0.034 Uiso 1 1 calc R U . . .
C53 C 0.44859(9) 0.27133(10) 0.76695(7) 0.0164(3) Uani 1 1 d . . . . .
C54 C 0.08688(9) 0.25537(10) 0.53785(7) 0.0194(4) Uani 1 1 d . . . . .
H54 H 0.118875 0.295877 0.553578 0.023 Uiso 1 1 calc R U . . .
C55 C 0.34164(9) 0.13990(10) 0.61721(7) 0.0178(4) Uani 1 1 d . . . . .
C56 C 0.66576(10) 0.42306(10) 0.76245(7) 0.0211(4) Uani 1 1 d . . . . .
H56 H 0.672393 0.371490 0.770563 0.025 Uiso 1 1 calc R U . . .
C57 C 0.11490(10) 0.47357(11) 0.58439(8) 0.0251(4) Uani 1 1 d . . . . .
H57 H 0.115689 0.438076 0.556422 0.030 Uiso 1 1 calc R U . . .
C58 C 0.54829(11) 0.08672(11) 0.80746(8) 0.0280(4) Uani 1 1 d . . . . .
H58A H 0.505738 0.108892 0.783469 0.042 Uiso 1 1 calc R U . . .
H58B H 0.560387 0.110204 0.842165 0.042 Uiso 1 1 calc R U . . .
H58C H 0.538665 0.036644 0.811784 0.042 Uiso 1 1 calc R U . . .
C59 C 0.59378(9) 0.06450(10) 0.72783(7) 0.0180(4) Uani 1 1 d . . . . .
C60 C 0.23928(9) 0.41568(10) 0.55632(7) 0.0178(4) Uani 1 1 d . . . . .
C61 C 0.61075(10) 0.09361(11) 0.78404(7) 0.0226(4) Uani 1 1 d . . . . .
H61 H 0.620984 0.145137 0.782237 0.027 Uiso 1 1 calc R U . . .
C62 C 0.27461(9) 0.30018(10) 0.67806(7) 0.0167(3) Uani 1 1 d . . . . .
C63 C 0.60806(9) 0.10402(10) 0.68674(7) 0.0170(3) Uani 1 1 d . . . . .
C64 C 0.40759(9) 0.18157(10) 0.63320(6) 0.0157(3) Uani 1 1 d . . . . .
C65 C 0.28254(10) 0.18063(10) 0.60170(7) 0.0175(4) Uani 1 1 d . . . . .
H65 H 0.236040 0.161666 0.586722 0.021 Uiso 1 1 calc R U . . .
C66 C 0.34633(10) 0.15575(11) 0.46407(8) 0.0264(4) Uani 1 1 d . . . . .
H66A H 0.332715 0.114529 0.440770 0.040 Uiso 1 1 calc R U . . .
H66B H 0.355572 0.141025 0.501191 0.040 Uiso 1 1 calc R U . . .
H66C H 0.389606 0.177063 0.459182 0.040 Uiso 1 1 calc R U . . .
C67 C 0.18778(9) 0.23225(10) 0.49531(7) 0.0162(3) Uani 1 1 d . . . . .
C68 C 0.10393(9) 0.13888(10) 0.49720(7) 0.0206(4) Uani 1 1 d . . . . .
H68 H 0.063414 0.122891 0.506842 0.025 Uiso 1 1 calc R U . . .
C69 C 0.60917(9) 0.38409(10) 0.61152(7) 0.0195(4) Uani 1 1 d . . . . .
C70 C 0.56420(11) 0.34093(12) 0.51497(7) 0.0290(5) Uani 1 1 d . . . . .
H70A H 0.590072 0.375798 0.500125 0.044 Uiso 1 1 calc R U . . .
H70B H 0.517554 0.360159 0.514549 0.044 Uiso 1 1 calc R U . . .
H70C H 0.557345 0.297732 0.493548 0.044 Uiso 1 1 calc R U . . .
C71 C 0.33781(11) -0.08425(11) 0.63486(9) 0.0314(5) Uani 1 1 d . . . . .
H71 H 0.336920 -0.134074 0.638787 0.038 Uiso 1 1 calc R U . . .
C72 C 0.30375(12) -0.05328(11) 0.58654(9) 0.0330(5) Uani 1 1 d . . . . .
H72 H 0.279286 -0.081915 0.557200 0.040 Uiso 1 1 calc R U . . .
C73 C 0.37319(11) -0.04239(11) 0.67747(9) 0.0303(5) Uani 1 1 d . . . . .
H73 H 0.395829 -0.063565 0.710910 0.036 Uiso 1 1 calc R U . . .
C74 C 0.40077(11) 0.50249(12) 0.58492(9) 0.0306(5) Uani 1 1 d . . . . .
H74A H 0.439619 0.484866 0.571866 0.046 Uiso 1 1 calc R U . . .
H74B H 0.414651 0.547878 0.602871 0.046 Uiso 1 1 calc R U . . .
H74C H 0.357609 0.508789 0.554908 0.046 Uiso 1 1 calc R U . . .
C75 C 0.61155(12) 0.11305(11) 0.59023(7) 0.0276(4) Uani 1 1 d . . . . .
H75 H 0.628470 0.161377 0.603381 0.033 Uiso 1 1 calc R U . . .
C76 C 0.38581(10) 0.44934(10) 0.62413(8) 0.0231(4) Uani 1 1 d . . . . .
H76 H 0.374316 0.403234 0.604992 0.028 Uiso 1 1 calc R U . . .
C77 C 0.49207(11) -0.13118(12) 0.60233(8) 0.0322(5) Uani 1 1 d . . . . .
H77A H 0.453620 -0.097310 0.587242 0.048 Uiso 1 1 calc R U . . .
H77B H 0.471866 -0.178730 0.601045 0.048 Uiso 1 1 calc R U . . .
H77C H 0.526421 -0.130213 0.581700 0.048 Uiso 1 1 calc R U . . .
C78 C 0.35773(12) 0.20943(12) 0.84563(9) 0.0320(5) Uani 1 1 d . . . . .
H78A H 0.310079 0.206641 0.850571 0.048 Uiso 1 1 calc R U . . .
H78B H 0.393923 0.198401 0.879244 0.048 Uiso 1 1 calc R U . . .
H78C H 0.361176 0.175447 0.818387 0.048 Uiso 1 1 calc R U . . .
C79 C 0.31091(15) 0.51925(14) 0.80359(9) 0.0436(6) Uani 1 1 d . . . . .
H79A H 0.283349 0.475389 0.800084 0.065 Uiso 1 1 calc R U . . .
H79B H 0.311051 0.543149 0.836667 0.065 Uiso 1 1 calc R U . . .
H79C H 0.360125 0.508307 0.804301 0.065 Uiso 1 1 calc R U . . .
C80 C 0.36842(11) 0.33788(13) 0.87152(7) 0.0300(5) Uani 1 1 d . . . . .
H80A H 0.378094 0.385369 0.860520 0.045 Uiso 1 1 calc R U . . .
H80B H 0.404819 0.325254 0.904644 0.045 Uiso 1 1 calc R U . . .
H80C H 0.321126 0.337006 0.877209 0.045 Uiso 1 1 calc R U . . .
C81 C 0.08841(12) 0.54400(12) 0.55630(9) 0.0356(5) Uani 1 1 d . . . . .
H81A H 0.120400 0.558843 0.535773 0.053 Uiso 1 1 calc R U . . .
H81B H 0.088027 0.580084 0.582924 0.053 Uiso 1 1 calc R U . . .
H81C H 0.039947 0.537906 0.532331 0.053 Uiso 1 1 calc R U . . .
C82 C 0.68344(11) 0.30309(13) 0.57271(9) 0.0340(5) Uani 1 1 d . . . . .
H82A H 0.681002 0.265310 0.546782 0.051 Uiso 1 1 calc R U . . .
H82B H 0.710155 0.286482 0.608265 0.051 Uiso 1 1 calc R U . . .
H82C H 0.707636 0.344212 0.563320 0.051 Uiso 1 1 calc R U . . .
C83 C 0.73810(12) 0.45909(12) 0.78610(9) 0.0331(5) Uani 1 1 d . . . . .
H83A H 0.772766 0.440112 0.769302 0.050 Uiso 1 1 calc R U . . .
H83B H 0.754887 0.450181 0.824467 0.050 Uiso 1 1 calc R U . . .
H83C H 0.732965 0.510063 0.779694 0.050 Uiso 1 1 calc R U . . .
C84 C 0.61137(12) 0.45099(12) 0.78941(8) 0.0313(5) Uani 1 1 d . . . . .
H84A H 0.605004 0.501911 0.783192 0.047 Uiso 1 1 calc R U . . .
H84B H 0.628888 0.441913 0.827727 0.047 Uiso 1 1 calc R U . . .
H84C H 0.565500 0.426965 0.774521 0.047 Uiso 1 1 calc R U . . .
C85 C 0.10928(12) 0.01788(11) 0.45654(9) 0.0333(5) Uani 1 1 d . . . . .
H85 H 0.144604 -0.007831 0.442525 0.040 Uiso 1 1 calc R U . . .
C86 C 0.06178(11) 0.44777(13) 0.61290(9) 0.0348(5) Uani 1 1 d . . . . .
H86A H 0.015067 0.440049 0.586825 0.052 Uiso 1 1 calc R U . . .
H86B H 0.057258 0.483356 0.638778 0.052 Uiso 1 1 calc R U . . .
H86C H 0.078961 0.403376 0.631373 0.052 Uiso 1 1 calc R U . . .
C87 C 0.02010(12) 0.28588(13) 0.49765(9) 0.0358(5) Uani 1 1 d . . . . .
H87A H 0.034056 0.311554 0.469904 0.054 Uiso 1 1 calc R U . . .
H87B H -0.004004 0.318238 0.515890 0.054 Uiso 1 1 calc R U . . .
H87C H -0.012448 0.247358 0.481472 0.054 Uiso 1 1 calc R U . . .
C88 C 0.67875(11) 0.05887(14) 0.81955(8) 0.0346(5) Uani 1 1 d . . . . .
H88A H 0.670037 0.008436 0.823219 0.052 Uiso 1 1 calc R U . . .
H88B H 0.692056 0.081190 0.854706 0.052 Uiso 1 1 calc R U . . .
H88C H 0.717649 0.064774 0.803439 0.052 Uiso 1 1 calc R U . . .
C89 C 0.59397(12) -0.16025(11) 0.68301(10) 0.0360(5) Uani 1 1 d . . . . .
H89A H 0.577833 -0.209473 0.679783 0.054 Uiso 1 1 calc R U . . .
H89B H 0.615957 -0.148782 0.720595 0.054 Uiso 1 1 calc R U . . .
H89C H 0.629100 -0.153667 0.663436 0.054 Uiso 1 1 calc R U . . .
C90 C 0.27013(13) 0.73558(13) 0.56219(10) 0.0378(5) Uani 1 1 d . . . . .
H90A H 0.303651 0.757642 0.545089 0.045 Uiso 1 1 calc R U . . .
H90B H 0.260291 0.770512 0.587161 0.045 Uiso 1 1 calc R U . . .
C91 C 0.45258(10) 0.43779(11) 0.67099(9) 0.0297(5) Uani 1 1 d . . . . .
H91A H 0.490090 0.416301 0.658254 0.045 Uiso 1 1 calc R U . . .
H91B H 0.441135 0.406384 0.696968 0.045 Uiso 1 1 calc R U . . .
H91C H 0.469385 0.483258 0.687815 0.045 Uiso 1 1 calc R U . . .
C92 C 0.03798(14) 0.01933(13) 0.41232(10) 0.0425(6) Uani 1 1 d . . . . .
H92A H 0.044149 0.044275 0.381314 0.064 Uiso 1 1 calc R U . . .
H92B H 0.002048 0.043784 0.425105 0.064 Uiso 1 1 calc R U . . .
H92C H 0.022155 -0.029138 0.402272 0.064 Uiso 1 1 calc R U . . .
C93 C 0.63666(12) 0.60425(13) 0.57140(9) 0.0366(5) Uani 1 1 d . . . . .
H93A H 0.637412 0.567778 0.545136 0.055 Uiso 1 1 calc R U . . .
H93B H 0.684486 0.609008 0.596610 0.055 Uiso 1 1 calc R U . . .
H93C H 0.622102 0.649383 0.553241 0.055 Uiso 1 1 calc R U . . .
C94 C 0.57783(15) 0.64086(12) 0.63950(10) 0.0438(6) Uani 1 1 d . . . . .
H94A H 0.561709 0.684588 0.619702 0.066 Uiso 1 1 calc R U . . .
H94B H 0.624682 0.648577 0.665394 0.066 Uiso 1 1 calc R U . . .
H94C H 0.543366 0.626846 0.658171 0.066 Uiso 1 1 calc R U . . .
C95 C 0.20053(13) 0.71904(14) 0.51952(10) 0.0421(6) Uani 1 1 d . . . . .
H95A H 0.209654 0.682713 0.495227 0.051 Uiso 1 1 calc R U . . .
H95B H 0.165889 0.699239 0.536592 0.051 Uiso 1 1 calc R U . . .
C96 C 0.06716(13) 0.21842(13) 0.58309(9) 0.0352(5) Uani 1 1 d . . . . .
H96A H 0.032060 0.181245 0.568525 0.053 Uiso 1 1 calc R U . . .
H96B H 0.046661 0.252823 0.602333 0.053 Uiso 1 1 calc R U . . .
H96C H 0.110099 0.197439 0.607508 0.053 Uiso 1 1 calc R U . . .
C97 C 0.31808(14) 0.63621(13) 0.76064(9) 0.0413(6) Uani 1 1 d . . . . .
H97A H 0.367411 0.626147 0.761186 0.062 Uiso 1 1 calc R U . . .
H97B H 0.318069 0.660629 0.793490 0.062 Uiso 1 1 calc R U . . .
H97C H 0.295346 0.666252 0.730020 0.062 Uiso 1 1 calc R U . . .
C98 C 0.54535(15) 0.12189(15) 0.54258(9) 0.0492(7) Uani 1 1 d . . . . .
H98A H 0.557422 0.150311 0.515282 0.074 Uiso 1 1 calc R U . . .
H98B H 0.507783 0.145681 0.553904 0.074 Uiso 1 1 calc R U . . .
H98C H 0.528319 0.075368 0.527955 0.074 Uiso 1 1 calc R U . . .
C99 C 0.30587(14) 0.67211(13) 0.59343(10) 0.0422(6) Uani 1 1 d . . . . .
H99A H 0.317894 0.637980 0.568847 0.051 Uiso 1 1 calc R U . . .
H99B H 0.271908 0.648808 0.609509 0.051 Uiso 1 1 calc R U . . .
C100 C 0.16808(15) 0.78365(16) 0.48745(11) 0.0522(7) Uani 1 1 d . . . . .
H10A H 0.200155 0.800789 0.467691 0.078 Uiso 1 1 calc R U . . .
H10B H 0.161302 0.820745 0.511494 0.078 Uiso 1 1 calc R U . . .
H10C H 0.121798 0.771166 0.462419 0.078 Uiso 1 1 calc R U . . .
C101 C 0.93081(16) 0.25828(16) 0.67238(13) 0.0557(8) Uani 1 1 d . . . . .
H10D H 0.932701 0.237522 0.638273 0.067 Uiso 1 1 calc R U . . .
H10E H 0.881825 0.251142 0.674975 0.067 Uiso 1 1 calc R U . . .
C102 C 0.98291(19) 0.21864(18) 0.71768(13) 0.0653(9) Uani 1 1 d . . . . .
H10F H 1.031978 0.224802 0.715003 0.078 Uiso 1 1 calc R U . . .
H10G H 0.981390 0.239112 0.751962 0.078 Uiso 1 1 calc R U . . .
C103 C 0.10319(14) -0.02212(14) 0.50569(12) 0.0520(7) Uani 1 1 d . . . . .
H10H H 0.067502 0.000935 0.519548 0.078 Uiso 1 1 calc R U . . .
H10I H 0.149604 -0.021916 0.533057 0.078 Uiso 1 1 calc R U . . .
H10J H 0.088576 -0.070953 0.495888 0.078 Uiso 1 1 calc R U . . .
B1 B 0.40983(11) 0.26331(11) 0.61766(8) 0.0162(4) Uani 1 1 d . . . . .
C105 C 0.67189(16) 0.07707(15) 0.57443(12) 0.0549(8) Uani 1 1 d . . . . .
H10K H 0.657030 0.029335 0.561434 0.082 Uiso 1 1 calc R U . . .
H10L H 0.714331 0.074303 0.605406 0.082 Uiso 1 1 calc R U . . .
H10M H 0.683130 0.104417 0.546271 0.082 Uiso 1 1 calc R U . . .
C106 C 0.94467(18) 0.33577(16) 0.67142(12) 0.0615(8) Uani 1 1 d . . . . .
H10N H 0.993586 0.343020 0.668731 0.074 Uiso 1 1 calc R U . . .
H10O H 0.942721 0.356642 0.705477 0.074 Uiso 1 1 calc R U . . .
C107 C 0.37317(16) 0.69076(16) 0.63693(12) 0.0540(7) Uani 1 1 d . . . . .
H10P H 0.408094 0.711453 0.621115 0.081 Uiso 1 1 calc R U . . .
H10Q H 0.393278 0.647988 0.656653 0.081 Uiso 1 1 calc R U . . .
H10R H 0.361755 0.724914 0.661234 0.081 Uiso 1 1 calc R U . . .
C108 C 0.89177(17) 0.37502(18) 0.62562(15) 0.0721(9) Uani 1 1 d . . . . .
H10S H 0.894374 0.355801 0.591638 0.108 Uiso 1 1 calc R U . . .
H10T H 0.903862 0.425359 0.627589 0.108 Uiso 1 1 calc R U . . .
H10U H 0.843210 0.369018 0.628311 0.108 Uiso 1 1 calc R U . . .
C109 C 0.9660(2) 0.14086(19) 0.71698(16) 0.0792(10) Uani 1 1 d . . . . .
H10V H 0.969196 0.119981 0.683665 0.119 Uiso 1 1 calc R U . . .
H10W H 0.917510 0.134477 0.719746 0.119 Uiso 1 1 calc R U . . .
H10X H 1.000271 0.117588 0.747095 0.119 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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
C11 Ge2 C13 101.83(7) . . ?
C11 Ge2 O1 99.46(6) . . ?
C13 Ge2 O1 105.83(6) . . ?
C11 Ge2 B1 120.66(7) . . ?
C13 Ge2 B1 137.47(7) . . ?
O1 Ge2 B1 71.18(7) . . ?
C11 Ge2 C64 110.59(6) . . ?
C13 Ge2 C64 128.14(6) . . ?
O1 Ge2 C64 31.25(5) . . ?
B1 Ge2 C64 40.09(7) . . ?
C62 Ge1 C65 101.99(7) . . ?
C62 Ge1 C24 111.21(7) . . ?
C65 Ge1 C24 112.69(7) . . ?
C62 Ge1 B1 119.33(7) . . ?
C65 Ge1 B1 88.31(8) . . ?
C24 Ge1 B1 119.13(7) . . ?
C53 O2 C46 118.01(13) . . ?
C64 O1 Ge2 93.93(11) . . ?
C15 C3 C35 117.40(17) . . ?
C15 C3 C16 123.10(16) . . ?
C35 C3 C16 119.43(17) . . ?
C10 C4 C28 117.98(18) . . ?
C10 C4 C52 123.70(19) . . ?
C28 C4 C52 118.32(17) . . ?
C29 C5 C6 122.60(17) . . ?
C29 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C67 119.08(16) . . ?
C5 C6 C8 118.94(15) . . ?
C67 C6 C8 121.97(16) . . ?
C10 C7 C38 119.53(17) . . ?
C10 C7 C56 118.28(17) . . ?
C38 C7 C56 122.19(16) . . ?
C6 C8 C66 112.08(16) . . ?
C6 C8 C18 111.62(14) . . ?
C66 C8 C18 109.84(15) . . ?
C6 C8 H8 107.7 . . ?
C66 C8 H8 107.7 . . ?
C18 C8 H8 107.7 . . ?
C23 C9 C24 119.89(17) . . ?
C23 C9 C67 114.98(15) . . ?
C24 C9 C67 124.47(15) . . ?
C4 C10 C7 121.69(18) . . ?
C4 C10 H10 119.2 . . ?
C7 C10 H10 119.2 . . ?
C19 C11 C53 117.36(15) . . ?
C19 C11 Ge2 124.36(13) . . ?
C53 C11 Ge2 118.20(13) . . ?
C15 C12 C63 119.18(17) . . ?
C15 C12 C75 118.95(16) . . ?
C63 C12 C75 121.84(17) . . ?
C31 C13 C33 118.51(16) . . ?
C31 C13 Ge2 118.67(13) . . ?
C33 C13 Ge2 121.41(13) . . ?
C50 C14 C33 121.82(18) . . ?
C50 C14 H14 119.1 . . ?
C33 C14 H14 119.1 . . ?
C3 C15 C12 122.26(17) . . ?
C3 C15 H15 118.9 . . ?
C12 C15 H15 118.9 . . ?
C77 C16 C3 113.84(17) . . ?
C77 C16 C89 110.42(17) . . ?
C3 C16 C89 109.63(16) . . ?
C77 C16 H16 107.6 . . ?
C3 C16 H16 107.6 . . ?
C89 C16 H16 107.6 . . ?
C97 C17 C44 112.28(18) . . ?
C97 C17 C79 110.90(19) . . ?
C44 C17 C79 111.30(18) . . ?
C97 C17 H17 107.4 . . ?
C44 C17 H17 107.4 . . ?
C79 C17 H17 107.4 . . ?
C8 C18 H18A 109.5 . . ?
C8 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C8 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C34 C19 C11 120.13(16) . . ?
C34 C19 H19 119.9 . . ?
C11 C19 H19 119.9 . . ?
C26 C20 C51 118.91(18) . . ?
C26 C20 C55 120.33(17) . . ?
C51 C20 C55 120.74(17) . . ?
C34 C21 C39 121.52(16) . . ?
C34 C21 H21 119.2 . . ?
C39 C21 H21 119.2 . . ?
C27 C22 C36 119.77(16) . . ?
C27 C22 C60 122.50(16) . . ?
C36 C22 C60 117.69(16) . . ?
C25 C23 C9 121.40(17) . . ?
C25 C23 H23 119.3 . . ?
C9 C23 H23 119.3 . . ?
C60 C24 C9 117.60(15) . . ?
C60 C24 Ge1 121.44(12) . . ?
C9 C24 Ge1 120.51(13) . . ?
C40 C25 C23 118.91(17) . . ?
C40 C25 H25 120.5 . . ?
C23 C25 H25 120.5 . . ?
C72 C26 C20 120.38(19) . . ?
C72 C26 H26 119.8 . . ?
C20 C26 H26 119.8 . . ?
C45 C27 C22 119.13(17) . . ?
C45 C27 C76 121.30(17) . . ?
C22 C27 C76 119.53(16) . . ?
C69 C28 C4 123.04(18) . . ?
C69 C28 H28 118.5 . . ?
C4 C28 H28 118.5 . . ?
C5 C29 C68 117.52(17) . . ?
C5 C29 C85 121.38(17) . . ?
C68 C29 C85 121.10(17) . . ?
C68 C30 C67 119.47(16) . . ?
C68 C30 C54 118.86(16) . . ?
C67 C30 C54 121.63(16) . . ?
C37 C31 C13 119.57(17) . . ?
C37 C31 C38 114.95(16) . . ?
C13 C31 C38 125.33(15) . . ?
C42 C32 C43 121.53(17) . . ?
C42 C32 H32 119.2 . . ?
C43 C32 H32 119.2 . . ?
C14 C33 C13 119.35(17) . . ?
C14 C33 C63 114.97(16) . . ?
C13 C33 C63 125.49(16) . . ?
C21 C34 C19 120.44(17) . . ?
C21 C34 H34 119.8 . . ?
C19 C34 H34 119.8 . . ?
C59 C35 C3 122.69(17) . . ?
C59 C35 H35 118.7 . . ?
C3 C35 H35 118.7 . . ?
C48 C36 C22 118.63(17) . . ?
C48 C36 C57 118.14(17) . . ?
C22 C36 C57 123.20(16) . . ?
C50 C37 C31 121.18(18) . . ?
C50 C37 H37 119.4 . . ?
C31 C37 H37 119.4 . . ?
C7 C38 C69 119.62(17) . . ?
C7 C38 C31 120.78(15) . . ?
C69 C38 C31 118.85(16) . . ?
C21 C39 C53 116.37(16) . . ?
C21 C39 C49 123.15(15) . . ?
C53 C39 C49 120.31(16) . . ?
C25 C40 C60 121.51(18) . . ?
C25 C40 H40 119.2 . . ?
C60 C40 H40 119.2 . . ?
C42 C41 C62 120.74(17) . . ?
C42 C41 H41 119.6 . . ?
C62 C41 H41 119.6 . . ?
C32 C42 C41 120.02(17) . . ?
C32 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C46 C43 C32 116.25(16) . . ?
C46 C43 C49 120.39(16) . . ?
C32 C43 C49 123.30(16) . . ?
C48 C44 C45 117.74(17) . . ?
C48 C44 C17 120.23(18) . . ?
C45 C44 C17 122.03(18) . . ?
C27 C45 C44 122.01(18) . . ?
C27 C45 H45 119.0 . . ?
C44 C45 H45 119.0 . . ?
O2 C46 C62 115.17(14) . . ?
O2 C46 C43 120.57(15) . . ?
C62 C46 C43 124.25(16) . . ?
C69 C47 C70 113.73(17) . . ?
C69 C47 C82 110.90(16) . . ?
C70 C47 C82 108.33(16) . . ?
C69 C47 H47 107.9 . . ?
C70 C47 H47 107.9 . . ?
C82 C47 H47 107.9 . . ?
C44 C48 C36 122.59(18) . . ?
C44 C48 H48 118.7 . . ?
C36 C48 H48 118.7 . . ?
C39 C49 C43 109.01(14) . . ?
C39 C49 C80 110.77(16) . . ?
C43 C49 C80 111.07(16) . . ?
C39 C49 C78 107.59(16) . . ?
C43 C49 C78 108.50(16) . . ?
C80 C49 C78 109.81(16) . . ?
C37 C50 C14 119.02(17) . . ?
C37 C50 H50 120.5 . . ?
C14 C50 H50 120.5 . . ?
C73 C51 C20 120.18(19) . . ?
C73 C51 H51 119.9 . . ?
C20 C51 H51 119.9 . . ?
C94 C52 C4 114.74(18) . . ?
C94 C52 C93 110.44(19) . . ?
C4 C52 C93 110.94(18) . . ?
C94 C52 H52 106.8 . . ?
C4 C52 H52 106.8 . . ?
C93 C52 H52 106.8 . . ?
O2 C53 C39 120.96(15) . . ?
O2 C53 C11 114.88(15) . . ?
C39 C53 C11 124.14(16) . . ?
C96 C54 C87 110.61(17) . . ?
C96 C54 C30 112.96(16) . . ?
C87 C54 C30 110.59(15) . . ?
C96 C54 H54 107.5 . . ?
C87 C54 H54 107.5 . . ?
C30 C54 H54 107.5 . . ?
C65 C55 C64 112.56(16) . . ?
C65 C55 C20 124.88(16) . . ?
C64 C55 C20 122.27(16) . . ?
C7 C56 C83 111.60(16) . . ?
C7 C56 C84 112.25(16) . . ?
C83 C56 C84 110.03(17) . . ?
C7 C56 H56 107.6 . . ?
C83 C56 H56 107.6 . . ?
C84 C56 H56 107.6 . . ?
C86 C57 C36 113.86(17) . . ?
C86 C57 C81 109.30(17) . . ?
C36 C57 C81 110.20(17) . . ?
C86 C57 H57 107.8 . . ?
C36 C57 H57 107.8 . . ?
C81 C57 H57 107.8 . . ?
C61 C58 H58A 109.5 . . ?
C61 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C61 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C35 C59 C63 119.04(16) . . ?
C35 C59 C61 119.74(16) . . ?
C63 C59 C61 121.15(17) . . ?
C40 C60 C24 119.87(16) . . ?
C40 C60 C22 115.45(16) . . ?
C24 C60 C22 124.02(16) . . ?
C59 C61 C58 112.86(16) . . ?
C59 C61 C88 109.90(16) . . ?
C58 C61 C88 111.86(16) . . ?
C59 C61 H61 107.3 . . ?
C58 C61 H61 107.3 . . ?
C88 C61 H61 107.3 . . ?
C46 C62 C41 117.13(15) . . ?
C46 C62 Ge1 119.60(13) . . ?
C41 C62 Ge1 123.27(13) . . ?
C59 C63 C12 119.41(17) . . ?
C59 C63 C33 121.11(15) . . ?
C12 C63 C33 119.02(15) . . ?
O1 C64 C55 122.49(16) . . ?
O1 C64 B1 114.51(15) . . ?
C55 C64 B1 122.26(15) . . ?
O1 C64 Ge2 54.83(9) . . ?
C55 C64 Ge2 166.01(12) . . ?
B1 C64 Ge2 60.04(9) . . ?
C55 C65 Ge1 114.46(13) . . ?
C55 C65 H65 122.8 . . ?
Ge1 C65 H65 122.8 . . ?
C8 C66 H66A 109.5 . . ?
C8 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C8 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C6 C67 C30 119.07(17) . . ?
C6 C67 C9 121.83(15) . . ?
C30 C67 C9 118.66(15) . . ?
C30 C68 C29 122.27(17) . . ?
C30 C68 H68 118.9 . . ?
C29 C68 H68 118.9 . . ?
C28 C69 C38 118.11(17) . . ?
C28 C69 C47 119.94(16) . . ?
C38 C69 C47 121.78(17) . . ?
C47 C70 H70A 109.5 . . ?
C47 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C47 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 C73 119.7(2) . . ?
C72 C71 H71 120.2 . . ?
C73 C71 H71 120.2 . . ?
C71 C72 C26 120.3(2) . . ?
C71 C72 H72 119.9 . . ?
C26 C72 H72 119.9 . . ?
C71 C73 C51 120.6(2) . . ?
C71 C73 H73 119.7 . . ?
C51 C73 H73 119.7 . . ?
C76 C74 H74A 109.5 . . ?
C76 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C76 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C105 C75 C98 111.4(2) . . ?
C105 C75 C12 111.04(18) . . ?
C98 C75 C12 111.89(18) . . ?
C105 C75 H75 107.4 . . ?
C98 C75 H75 107.4 . . ?
C12 C75 H75 107.4 . . ?
C27 C76 C91 112.97(16) . . ?
C27 C76 C74 111.61(16) . . ?
C91 C76 C74 110.55(16) . . ?
C27 C76 H76 107.1 . . ?
C91 C76 H76 107.1 . . ?
C74 C76 H76 107.1 . . ?
C16 C77 H77A 109.5 . . ?
C16 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C16 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C49 C78 H78A 109.5 . . ?
C49 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C49 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C17 C79 H79A 109.5 . . ?
C17 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C17 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C49 C80 H80A 109.5 . . ?
C49 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C49 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C57 C81 H81A 109.5 . . ?
C57 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C57 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C47 C82 H82A 109.5 . . ?
C47 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C47 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C56 C83 H83A 109.5 . . ?
C56 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C56 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C56 C84 H84A 109.5 . . ?
C56 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C56 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C29 C85 C103 111.33(19) . . ?
C29 C85 C92 110.65(18) . . ?
C103 C85 C92 111.74(19) . . ?
C29 C85 H85 107.6 . . ?
C103 C85 H85 107.6 . . ?
C92 C85 H85 107.6 . . ?
C57 C86 H86A 109.5 . . ?
C57 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C57 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C54 C87 H87A 109.5 . . ?
C54 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C54 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C61 C88 H88A 109.5 . . ?
C61 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C61 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C16 C89 H89A 109.5 . . ?
C16 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C16 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C99 C90 C95 114.2(2) . . ?
C99 C90 H90A 108.7 . . ?
C95 C90 H90A 108.7 . . ?
C99 C90 H90B 108.7 . . ?
C95 C90 H90B 108.7 . . ?
H90A C90 H90B 107.6 . . ?
C76 C91 H91A 109.5 . . ?
C76 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C76 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C85 C92 H92A 109.5 . . ?
C85 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C85 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C52 C93 H93A 109.5 . . ?
C52 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C52 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C52 C94 H94A 109.5 . . ?
C52 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C52 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C100 C95 C90 112.5(2) . . ?
C100 C95 H95A 109.1 . . ?
C90 C95 H95A 109.1 . . ?
C100 C95 H95B 109.1 . . ?
C90 C95 H95B 109.1 . . ?
H95A C95 H95B 107.8 . . ?
C54 C96 H96A 109.5 . . ?
C54 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C54 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C17 C97 H97A 109.5 . . ?
C17 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C17 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C75 C98 H98A 109.5 . . ?
C75 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C75 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C90 C99 C107 112.9(2) . . ?
C90 C99 H99A 109.0 . . ?
C107 C99 H99A 109.0 . . ?
C90 C99 H99B 109.0 . . ?
C107 C99 H99B 109.0 . . ?
H99A C99 H99B 107.8 . . ?
C95 C100 H10A 109.5 . . ?
C95 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C95 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C106 C101 C102 114.5(3) . . ?
C106 C101 H10D 108.6 . . ?
C102 C101 H10D 108.6 . . ?
C106 C101 H10E 108.6 . . ?
C102 C101 H10E 108.6 . . ?
H10D C101 H10E 107.6 . . ?
C109 C102 C101 112.2(3) . . ?
C109 C102 H10F 109.2 . . ?
C101 C102 H10F 109.2 . . ?
C109 C102 H10G 109.2 . . ?
C101 C102 H10G 109.2 . . ?
H10F C102 H10G 107.9 . . ?
C85 C103 H10H 109.5 . . ?
C85 C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C85 C103 H10J 109.5 . . ?
H10H C103 H10J 109.5 . . ?
H10I C103 H10J 109.5 . . ?
C64 B1 Cl1 116.75(13) . . ?
C64 B1 Ge1 94.82(11) . . ?
Cl1 B1 Ge1 108.96(9) . . ?
C64 B1 Ge2 79.87(10) . . ?
Cl1 B1 Ge2 111.78(9) . . ?
Ge1 B1 Ge2 136.63(9) . . ?
C75 C105 H10K 109.5 . . ?
C75 C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
C75 C105 H10M 109.5 . . ?
H10K C105 H10M 109.5 . . ?
H10L C105 H10M 109.5 . . ?
C101 C106 C108 113.9(3) . . ?
C101 C106 H10N 108.8 . . ?
C108 C106 H10N 108.8 . . ?
C101 C106 H10O 108.8 . . ?
C108 C106 H10O 108.8 . . ?
H10N C106 H10O 107.7 . . ?
C99 C107 H10P 109.5 . . ?
C99 C107 H10Q 109.5 . . ?
H10P C107 H10Q 109.5 . . ?
C99 C107 H10R 109.5 . . ?
H10P C107 H10R 109.5 . . ?
H10Q C107 H10R 109.5 . . ?
C106 C108 H10S 109.5 . . ?
C106 C108 H10T 109.5 . . ?
H10S C108 H10T 109.5 . . ?
C106 C108 H10U 109.5 . . ?
H10S C108 H10U 109.5 . . ?
H10T C108 H10U 109.5 . . ?
C102 C109 H10V 109.5 . . ?
C102 C109 H10W 109.5 . . ?
H10V C109 H10W 109.5 . . ?
C102 C109 H10X 109.5 . . ?
H10V C109 H10X 109.5 . . ?
H10W C109 H10X 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
Ge2 C11 1.9581(17) . ?
Ge2 C13 1.9961(17) . ?
Ge2 O1 2.0098(13) . ?
Ge2 B1 2.159(2) . ?
Ge2 C64 2.4529(18) . ?
Ge1 C62 1.9582(17) . ?
Ge1 C65 1.9802(19) . ?
Ge1 C24 1.9865(17) . ?
Ge1 B1 2.133(2) . ?
Cl1 B1 1.8396(19) . ?
O2 C53 1.379(2) . ?
O2 C46 1.386(2) . ?
O1 C64 1.275(2) . ?
C3 C15 1.388(3) . ?
C3 C35 1.392(3) . ?
C3 C16 1.524(3) . ?
C4 C10 1.387(3) . ?
C4 C28 1.391(3) . ?
C4 C52 1.522(3) . ?
C5 C29 1.387(3) . ?
C5 C6 1.397(3) . ?
C5 H5 0.9500 . ?
C6 C67 1.412(2) . ?
C6 C8 1.523(2) . ?
C7 C10 1.397(3) . ?
C7 C38 1.402(3) . ?
C7 C56 1.527(2) . ?
C8 C66 1.530(3) . ?
C8 C18 1.538(3) . ?
C8 H8 1.0000 . ?
C9 C23 1.401(2) . ?
C9 C24 1.421(2) . ?
C9 C67 1.506(3) . ?
C10 H10 0.9500 . ?
C11 C19 1.393(2) . ?
C11 C53 1.396(2) . ?
C12 C15 1.393(3) . ?
C12 C63 1.409(2) . ?
C12 C75 1.525(3) . ?
C13 C31 1.413(3) . ?
C13 C33 1.414(3) . ?
C14 C50 1.380(3) . ?
C14 C33 1.395(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C77 1.524(3) . ?
C16 C89 1.534(3) . ?
C16 H16 1.0000 . ?
C17 C97 1.518(3) . ?
C17 C44 1.527(3) . ?
C17 C79 1.529(3) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C34 1.393(2) . ?
C19 H19 0.9500 . ?
C20 C26 1.393(3) . ?
C20 C51 1.395(3) . ?
C20 C55 1.485(3) . ?
C21 C34 1.386(3) . ?
C21 C39 1.391(3) . ?
C21 H21 0.9500 . ?
C22 C27 1.406(3) . ?
C22 C36 1.413(2) . ?
C22 C60 1.509(2) . ?
C23 C25 1.383(3) . ?
C23 H23 0.9500 . ?
C24 C60 1.420(3) . ?
C25 C40 1.381(3) . ?
C25 H25 0.9500 . ?
C26 C72 1.387(3) . ?
C26 H26 0.9500 . ?
C27 C45 1.392(3) . ?
C27 C76 1.524(3) . ?
C28 C69 1.384(3) . ?
C28 H28 0.9500 . ?
C29 C68 1.397(3) . ?
C29 C85 1.524(3) . ?
C30 C68 1.388(3) . ?
C30 C67 1.417(2) . ?
C30 C54 1.533(2) . ?
C31 C37 1.405(2) . ?
C31 C38 1.503(3) . ?
C32 C42 1.385(3) . ?
C32 C43 1.394(3) . ?
C32 H32 0.9500 . ?
C33 C63 1.504(3) . ?
C34 H34 0.9500 . ?
C35 C59 1.386(3) . ?
C35 H35 0.9500 . ?
C36 C48 1.392(3) . ?
C36 C57 1.532(3) . ?
C37 C50 1.378(3) . ?
C37 H37 0.9500 . ?
C38 C69 1.428(2) . ?
C39 C53 1.392(2) . ?
C39 C49 1.526(2) . ?
C40 C60 1.398(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.390(3) . ?
C41 C62 1.390(2) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C46 1.393(2) . ?
C43 C49 1.531(2) . ?
C44 C48 1.386(3) . ?
C44 C45 1.394(3) . ?
C45 H45 0.9500 . ?
C46 C62 1.389(2) . ?
C47 C69 1.530(3) . ?
C47 C70 1.534(3) . ?
C47 C82 1.536(3) . ?
C47 H47 1.0000 . ?
C48 H48 0.9500 . ?
C49 C80 1.538(3) . ?
C49 C78 1.539(3) . ?
C50 H50 0.9500 . ?
C51 C73 1.385(3) . ?
C51 H51 0.9500 . ?
C52 C94 1.507(3) . ?
C52 C93 1.530(3) . ?
C52 H52 1.0000 . ?
C54 C96 1.524(3) . ?
C54 C87 1.533(3) . ?
C54 H54 1.0000 . ?
C55 C65 1.350(3) . ?
C55 C64 1.466(2) . ?
C56 C83 1.530(3) . ?
C56 C84 1.536(3) . ?
C56 H56 1.0000 . ?
C57 C86 1.529(3) . ?
C57 C81 1.539(3) . ?
C57 H57 1.0000 . ?
C58 C61 1.527(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C63 1.408(2) . ?
C59 C61 1.521(2) . ?
C61 C88 1.533(3) . ?
C61 H61 1.0000 . ?
C64 B1 1.605(3) . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C68 H68 0.9500 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.381(3) . ?
C71 C73 1.382(3) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 C76 1.529(3) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C105 1.523(3) . ?
C75 C98 1.525(3) . ?
C75 H75 1.0000 . ?
C76 C91 1.527(3) . ?
C76 H76 1.0000 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C103 1.533(3) . ?
C85 C92 1.533(3) . ?
C85 H85 1.0000 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 C99 1.507(3) . ?
C90 C95 1.523(4) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C100 1.516(4) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C107 1.512(4) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 C106 1.494(4) . ?
C101 C102 1.520(5) . ?
C101 H10D 0.9900 . ?
C101 H10E 0.9900 . ?
C102 C109 1.509(5) . ?
C102 H10F 0.9900 . ?
C102 H10G 0.9900 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C103 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
C105 H10M 0.9800 . ?
C106 C108 1.532(5) . ?
C106 H10N 0.9900 . ?
C106 H10O 0.9900 . ?
C107 H10P 0.9800 . ?
C107 H10Q 0.9800 . ?
C107 H10R 0.9800 . ?
C108 H10S 0.9800 . ?
C108 H10T 0.9800 . ?
C108 H10U 0.9800 . ?
C109 H10V 0.9800 . ?
C109 H10W 0.9800 . ?
C109 H10X 0.9800 . ?
