#------------------------------------------------------------------------------
#$Date: 2025-07-06 17:40:43 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300653 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/42/1574266.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_1574266
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            'C114.5 H150 B Cl Ge2 O2'
_chemical_formula_weight         1749.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_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                 109.755(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.9105(14)
_cell_length_b                   14.4062(8)
_cell_length_c                   28.4018(16)
_cell_measurement_reflns_used    9595
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      30.29
_cell_measurement_theta_min      2.50
_cell_volume                     9977.7(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  Platon,Wingx,Shelxle,DSR
_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 1.000
_diffrn_measured_fraction_theta_max 0.999
_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  0.0549
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            331399
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.533
_diffrn_reflns_theta_min         1.469
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_description       prism
_exptl_crystal_F_000             3756
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.062
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1363
_refine_ls_number_reflns         30530
_refine_ls_number_restraints     960
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0578
_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)+(0.0509P)²+10.4043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1315
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25154
_reflns_number_total             30530
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc00881f2.cif
_cod_data_source_block           RK358_0m_a
_cod_depositor_comments
'Adding full bibliography for 1574261--1574268.cif.'
_cod_original_cell_volume        9977.6(10)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'C114.50 H150 B Cl Ge2 O2'
_cod_database_code               1574266
_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, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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
Ge01 Ge 0.78708(2) 0.17776(2) 0.40866(2) 0.01276(5) Uani 1 1 d . . . . .
Ge02 Ge 0.68282(2) 0.30916(2) 0.43800(2) 0.01178(5) Uani 1 1 d . . . . .
O2 O 0.83021(6) 0.31983(11) 0.52714(6) 0.0228(3) Uani 1 1 d . . . . .
Cl1 Cl 0.73209(2) 0.11476(4) 0.49236(2) 0.01969(10) Uani 1 1 d . . . . .
O1 O 0.78329(5) 0.38293(10) 0.42193(5) 0.0157(3) Uani 1 1 d . . . . .
C3 C 0.82415(8) 0.27578(14) 0.38364(7) 0.0159(4) Uani 1 1 d . . . . .
C4 C 0.71754(8) 0.36435(14) 0.56284(7) 0.0142(3) Uani 1 1 d . . . . .
C5 C 0.63905(8) 0.15891(14) 0.36843(7) 0.0155(4) Uani 1 1 d . . . . .
H5 H 0.610381 0.128148 0.376012 0.019 Uiso 1 1 calc R U . . .
C6 C 0.73212(8) 0.28603(14) 0.59492(7) 0.0163(4) Uani 1 1 d . . . . .
C7 C 0.81090(7) 0.36777(14) 0.38838(7) 0.0147(4) Uani 1 1 d . . . . .
C8 C 0.84228(7) 0.07452(14) 0.42377(7) 0.0154(4) Uani 1 1 d . . . . .
C9 C 0.66500(7) 0.29938(14) 0.33100(7) 0.0136(3) Uani 1 1 d . . . . .
C10 C 0.63565(8) 0.33029(14) 0.48042(7) 0.0144(4) Uani 1 1 d . . . . .
C11 C 0.64039(7) 0.26269(14) 0.36837(7) 0.0134(3) Uani 1 1 d . . . . .
C12 C 0.72325(8) 0.27447(15) 0.28122(7) 0.0193(4) Uani 1 1 d . . . . .
H12 H 0.747290 0.235491 0.271248 0.023 Uiso 1 1 calc R U . . .
C13 C 0.72254(8) 0.15407(14) 0.34555(7) 0.0158(4) Uani 1 1 d . . . . .
C14 C 0.66135(8) 0.51011(15) 0.41524(8) 0.0190(4) Uani 1 1 d . . . . .
H14 H 0.629430 0.502999 0.424228 0.023 Uiso 1 1 calc R U . . .
C15 C 0.82095(8) 0.35571(15) 0.63997(7) 0.0178(4) Uani 1 1 d . . . . .
C16 C 0.67706(8) 0.10837(14) 0.35811(7) 0.0162(4) Uani 1 1 d . . . . .
H16 H 0.675189 0.042542 0.358764 0.019 Uiso 1 1 calc R U . . .
C17 C 0.89737(8) 0.09573(15) 0.45390(7) 0.0183(4) Uani 1 1 d . . . . .
C18 C 0.70413(8) 0.24441(14) 0.31815(7) 0.0159(4) Uani 1 1 d . . . . .
C19 C 0.70834(8) 0.36165(15) 0.25750(7) 0.0185(4) Uani 1 1 d . . . . .
C20 C 0.80815(8) 0.54015(15) 0.37527(7) 0.0171(4) Uani 1 1 d . . . . .
C21 C 0.56902(9) 0.42397(16) 0.52673(8) 0.0218(4) Uani 1 1 d . . . . .
H21 H 0.546944 0.460136 0.540498 0.026 Uiso 1 1 calc R U . . .
C22 C 0.75453(8) 0.43961(14) 0.57116(7) 0.0154(4) Uani 1 1 d . . . . .
C23 C 0.82221(8) 0.44259(14) 0.36235(7) 0.0159(4) Uani 1 1 d . . . . .
C24 C 0.78376(9) 0.28293(15) 0.63226(7) 0.0187(4) Uani 1 1 d . . . . .
H24 H 0.793709 0.229489 0.652971 0.022 Uiso 1 1 calc R U . . .
C25 C 0.65870(8) 0.37347(14) 0.52817(7) 0.0149(4) Uani 1 1 d . . . . .
C26 C 0.83253(8) -0.01189(15) 0.39819(7) 0.0177(4) Uani 1 1 d . . . . .
C27 C 0.79683(8) 0.27403(15) 0.50237(7) 0.0165(4) Uani 1 1 d . . . . .
C28 C 0.80543(8) 0.43287(14) 0.60908(7) 0.0167(4) Uani 1 1 d . . . . .
H28 H 0.830466 0.483087 0.613946 0.020 Uiso 1 1 calc R U . . .
C29 C 0.69906(8) 0.43739(14) 0.42362(7) 0.0150(4) Uani 1 1 d . . . . .
C30 C 0.54563(8) 0.37327(16) 0.48349(8) 0.0211(4) Uani 1 1 d . . . . .
H30 H 0.506802 0.370484 0.469216 0.025 Uiso 1 1 calc R U . . .
C31 C 0.77710(8) -0.05487(14) 0.37194(8) 0.0184(4) Uani 1 1 d . . . . .
C32 C 0.69039(9) 0.21034(15) 0.59438(8) 0.0199(4) Uani 1 1 d . . . . .
H32 H 0.662665 0.207359 0.559938 0.024 Uiso 1 1 calc R U . . .
C33 C 0.75512(8) 0.53413(14) 0.38773(7) 0.0160(4) Uani 1 1 d . . . . .
C34 C 0.80272(9) 0.60913(16) 0.33286(8) 0.0233(4) Uani 1 1 d . . . . .
H34A H 0.837097 0.610841 0.325613 0.035 Uiso 1 1 calc R U . . .
H34B H 0.794822 0.671077 0.342974 0.035 Uiso 1 1 calc R U . . .
H34C H 0.772767 0.589638 0.302857 0.035 Uiso 1 1 calc R U . . .
C35 C 0.64968(8) 0.38403(14) 0.30787(7) 0.0154(4) Uani 1 1 d . . . . .
H35 H 0.623497 0.420384 0.316334 0.019 Uiso 1 1 calc R U . . .
C36 C 0.67158(8) 0.41867(14) 0.27196(7) 0.0164(4) Uani 1 1 d . . . . .
C37 C 0.93359(8) 0.19690(16) 0.58397(8) 0.0223(4) Uani 1 1 d . . . . .
H37 H 0.927718 0.181722 0.614314 0.027 Uiso 1 1 calc R U . . .
C38 C 0.96828(8) 0.26991(16) 0.58392(8) 0.0219(4) Uani 1 1 d . . . . .
C39 C 0.94026(8) 0.03903(17) 0.45079(8) 0.0244(5) Uani 1 1 d . . . . .
H39 H 0.977037 0.056824 0.468467 0.029 Uiso 1 1 calc R U . . .
C40 C 0.97601(8) 0.29132(16) 0.53922(8) 0.0237(4) Uani 1 1 d . . . . .
H40 H 0.998665 0.342593 0.538202 0.028 Uiso 1 1 calc R U . . .
C41 C 0.71612(9) 0.60399(15) 0.37924(8) 0.0204(4) Uani 1 1 d . . . . .
H41 H 0.720745 0.659873 0.363357 0.024 Uiso 1 1 calc R U . . .
C42 C 0.67015(9) 0.59289(15) 0.39384(8) 0.0215(4) Uani 1 1 d . . . . .
H42 H 0.644631 0.642325 0.389119 0.026 Uiso 1 1 calc R U . . .
C43 C 0.62538(9) 0.42085(15) 0.54955(7) 0.0190(4) Uani 1 1 d . . . . .
H43 H 0.641708 0.451842 0.580565 0.023 Uiso 1 1 calc R U . . .
C44 C 0.75554(9) -0.06145(15) 0.31913(8) 0.0217(4) Uani 1 1 d . . . . .
C45 C 0.77471(9) -0.11064(16) 0.45702(8) 0.0231(4) Uani 1 1 d . . . . .
H45 H 0.796975 -0.053806 0.470448 0.028 Uiso 1 1 calc R U . . .
C46 C 0.85192(8) 0.25806(16) 0.34998(8) 0.0218(4) Uani 1 1 d . . . . .
H46 H 0.862738 0.196486 0.345760 0.026 Uiso 1 1 calc R U . . .
C47 C 0.87696(9) -0.06821(16) 0.39869(9) 0.0233(4) Uani 1 1 d . . . . .
H47 H 0.869964 -0.126302 0.381893 0.028 Uiso 1 1 calc R U . . .
C48 C 0.90693(8) 0.14476(16) 0.54141(7) 0.0191(4) Uani 1 1 d . . . . .
C49 C 0.87343(8) 0.06131(16) 0.54683(8) 0.0207(4) Uani 1 1 d . . . . .
H49 H 0.841704 0.055080 0.514960 0.025 Uiso 1 1 calc R U . . .
C50 C 0.85526(9) 0.57104(18) 0.42291(8) 0.0258(5) Uani 1 1 d . . . . .
H50A H 0.889904 0.571444 0.416111 0.039 Uiso 1 1 calc R U . . .
H50B H 0.858016 0.527651 0.450232 0.039 Uiso 1 1 calc R U . . .
H50C H 0.847639 0.633537 0.432508 0.039 Uiso 1 1 calc R U . . .
C51 C 0.74527(8) 0.45409(14) 0.41055(7) 0.0146(4) Uani 1 1 d . . . . .
C52 C 0.57748(8) 0.32579(16) 0.46002(7) 0.0193(4) Uani 1 1 d . . . . .
C53 C 0.91563(8) 0.16632(15) 0.49574(8) 0.0188(4) Uani 1 1 d . . . . .
C54 C 0.95161(8) 0.24004(16) 0.49560(8) 0.0211(4) Uani 1 1 d . . . . .
C55 C 1.00046(9) 0.31828(16) 0.63242(8) 0.0244(4) Uani 1 1 d . . . . .
H55 H 0.982331 0.303663 0.657529 0.029 Uiso 1 1 calc R U . . .
C56 C 0.71477(10) 0.11341(16) 0.60833(8) 0.0257(5) Uani 1 1 d . . . . .
H56A H 0.685099 0.068258 0.603295 0.039 Uiso 1 1 calc R U . . .
H56B H 0.738465 0.112837 0.643502 0.039 Uiso 1 1 calc R U . . .
H56C H 0.736389 0.096983 0.587121 0.039 Uiso 1 1 calc R U . . .
C57 C 0.69988(9) -0.14504(17) 0.37590(9) 0.0258(5) Uani 1 1 d . . . . .
H57 H 0.681123 -0.174562 0.395325 0.031 Uiso 1 1 calc R U . . .
C58 C 0.87625(9) 0.35741(16) 0.68195(7) 0.0209(4) Uani 1 1 d . . . . .
H58 H 0.904164 0.379627 0.667364 0.025 Uiso 1 1 calc R U . . .
C59 C 0.84879(8) 0.42077(16) 0.32834(7) 0.0204(4) Uani 1 1 d . . . . .
H59 H 0.856701 0.468728 0.308845 0.024 Uiso 1 1 calc R U . . .
C60 C 0.72991(9) 0.39555(18) 0.22095(8) 0.0256(5) Uani 1 1 d . . . . .
H60 H 0.753913 0.357544 0.210392 0.031 Uiso 1 1 calc R U . . .
C61 C 0.74007(9) 0.53052(14) 0.54270(7) 0.0204(4) Uani 1 1 d . . . . .
H61 H 0.705902 0.520735 0.513337 0.025 Uiso 1 1 calc R U . . .
C62 C 0.71652(9) 0.48249(17) 0.20070(8) 0.0261(5) Uani 1 1 d . . . . .
H62 H 0.731446 0.504507 0.176500 0.031 Uiso 1 1 calc R U . . .
C63 C 0.67676(9) -0.14794(18) 0.32404(9) 0.0285(5) Uani 1 1 d . . . . .
C64 C 0.86374(9) 0.33034(17) 0.32266(8) 0.0235(4) Uani 1 1 d . . . . .
H64 H 0.882362 0.317349 0.299764 0.028 Uiso 1 1 calc R U . . .
C65 C 0.68059(10) 0.53907(16) 0.21587(9) 0.0266(5) Uani 1 1 d . . . . .
H65 H 0.671664 0.599389 0.201993 0.032 Uiso 1 1 calc R U . . .
C66 C 0.65850(9) 0.50795(15) 0.25036(8) 0.0227(4) Uani 1 1 d . . . . .
H66 H 0.634065 0.546659 0.259946 0.027 Uiso 1 1 calc R U . . .
C67 C 0.89522(10) 0.26305(17) 0.70598(8) 0.0275(5) Uani 1 1 d . . . . .
H67A H 0.894343 0.217807 0.679949 0.041 Uiso 1 1 calc R U . . .
H67B H 0.870786 0.242469 0.723767 0.041 Uiso 1 1 calc R U . . .
H67C H 0.932732 0.268269 0.729646 0.041 Uiso 1 1 calc R U . . .
C68 C 0.74928(8) -0.10073(15) 0.40045(8) 0.0200(4) Uani 1 1 d . . . . .
C69 C 0.81343(10) -0.19520(18) 0.46916(9) 0.0312(5) Uani 1 1 d . . . . .
H69A H 0.792953 -0.250849 0.453640 0.047 Uiso 1 1 calc R U . . .
H69B H 0.828536 -0.203779 0.505495 0.047 Uiso 1 1 calc R U . . .
H69C H 0.843426 -0.184743 0.456066 0.047 Uiso 1 1 calc R U . . .
C70 C 0.70577(9) -0.10707(17) 0.29648(8) 0.0266(5) Uani 1 1 d . . . . .
H70 H 0.691284 -0.110211 0.261005 0.032 Uiso 1 1 calc R U . . .
C71 C 0.93079(9) -0.04119(17) 0.42308(9) 0.0262(5) Uani 1 1 d . . . . .
H71 H 0.960438 -0.077384 0.420662 0.031 Uiso 1 1 calc R U . . .
C72 C 0.96948(9) 0.26398(17) 0.45115(9) 0.0252(5) Uani 1 1 d . . . . .
H72 H 0.947142 0.226322 0.421750 0.030 Uiso 1 1 calc R U . . .
C73 C 0.85017(9) 0.07018(18) 0.58962(8) 0.0251(5) Uani 1 1 d . . . . .
H73A H 0.832226 0.130659 0.587595 0.038 Uiso 1 1 calc R U . . .
H73B H 0.880039 0.064896 0.621754 0.038 Uiso 1 1 calc R U . . .
H73C H 0.823366 0.020659 0.586850 0.038 Uiso 1 1 calc R U . . .
B1 B 0.75162(9) 0.21769(16) 0.46378(8) 0.0147(4) Uani 1 1 d . . . . .
C76 C 0.73273(11) -0.1221(2) 0.48379(9) 0.0339(6) Uani 1 1 d . . . . .
H76A H 0.704208 -0.074552 0.471927 0.051 Uiso 1 1 calc R U . . .
H76B H 0.751140 -0.115241 0.519943 0.051 Uiso 1 1 calc R U . . .
H76C H 0.715991 -0.183812 0.476633 0.051 Uiso 1 1 calc R U . . .
C77 C 0.66048(11) 0.23727(18) 0.63095(9) 0.0306(5) Uani 1 1 d . . . . .
H77A H 0.642739 0.297781 0.621414 0.046 Uiso 1 1 calc R U . . .
H77B H 0.686999 0.240818 0.664994 0.046 Uiso 1 1 calc R U . . .
H77C H 0.632668 0.190338 0.629714 0.046 Uiso 1 1 calc R U . . .
C78 C 1.05864(9) 0.27780(19) 0.65188(9) 0.0283(5) Uani 1 1 d . . . . .
H78A H 1.056737 0.211338 0.658464 0.042 Uiso 1 1 calc R U . . .
H78B H 1.079962 0.309505 0.682885 0.042 Uiso 1 1 calc R U . . .
H78C H 1.076378 0.286710 0.626719 0.042 Uiso 1 1 calc R U . . .
C79 C 0.96100(9) 0.36684(18) 0.43717(9) 0.0291(5) Uani 1 1 d . . . . .
H79A H 0.968399 0.377629 0.405980 0.044 Uiso 1 1 calc R U . . .
H79B H 0.986096 0.404382 0.463972 0.044 Uiso 1 1 calc R U . . .
H79C H 0.923061 0.384351 0.432595 0.044 Uiso 1 1 calc R U . . .
C80 C 0.78631(11) -0.02340(17) 0.28615(9) 0.0303(5) Uani 1 1 d . . . . .
H80 H 0.814995 0.020661 0.306558 0.036 Uiso 1 1 calc R U . . .
C82 C 0.87451(11) 0.42755(18) 0.72180(9) 0.0325(6) Uani 1 1 d . . . . .
H82A H 0.910885 0.431992 0.747517 0.049 Uiso 1 1 calc R U . . .
H82B H 0.847813 0.407118 0.737186 0.049 Uiso 1 1 calc R U . . .
H82C H 0.863727 0.488477 0.706244 0.049 Uiso 1 1 calc R U . . .
C83 C 0.72849(11) 0.60581(17) 0.57610(10) 0.0323(5) Uani 1 1 d . . . . .
H83A H 0.720438 0.664659 0.557755 0.048 Uiso 1 1 calc R U . . .
H83B H 0.760710 0.613454 0.606294 0.048 Uiso 1 1 calc R U . . .
H83C H 0.696932 0.587354 0.585579 0.048 Uiso 1 1 calc R U . . .
C84 C 0.78526(10) 0.56365(17) 0.52320(8) 0.0277(5) Uani 1 1 d . . . . .
H84A H 0.797032 0.511925 0.506830 0.042 Uiso 1 1 calc R U . . .
H84B H 0.816547 0.586227 0.551236 0.042 Uiso 1 1 calc R U . . .
H84C H 0.771144 0.614001 0.499069 0.042 Uiso 1 1 calc R U . . .
C85 C 0.90713(10) -0.02770(18) 0.55385(10) 0.0314(5) Uani 1 1 d . . . . .
H85A H 0.885397 -0.079998 0.558930 0.047 Uiso 1 1 calc R U . . .
H85B H 0.940477 -0.021296 0.583113 0.047 Uiso 1 1 calc R U . . .
H85C H 0.917154 -0.038961 0.524021 0.047 Uiso 1 1 calc R U . . .
C86 C 1.00176(12) 0.42335(19) 0.62757(11) 0.0383(6) Uani 1 1 d . . . . .
H86A H 1.021124 0.439806 0.604478 0.057 Uiso 1 1 calc R U . . .
H86B H 1.020830 0.450716 0.660461 0.057 Uiso 1 1 calc R U . . .
H86C H 0.964156 0.447208 0.614632 0.057 Uiso 1 1 calc R U . . .
C87 C 0.81520(12) -0.1031(2) 0.26864(11) 0.0402(6) Uani 1 1 d . . . . .
H87A H 0.787758 -0.147651 0.248977 0.060 Uiso 1 1 calc R U . . .
H87B H 0.840774 -0.134514 0.297859 0.060 Uiso 1 1 calc R U . . .
H87C H 0.835436 -0.077896 0.247952 0.060 Uiso 1 1 calc R U . . .
C89 C 1.03051(10) 0.2394(2) 0.46283(11) 0.0374(6) Uani 1 1 d . . . . .
H89A H 1.040364 0.248051 0.432706 0.056 Uiso 1 1 calc R U . . .
H89B H 1.036700 0.174519 0.473694 0.056 Uiso 1 1 calc R U . . .
H89C H 1.053234 0.279926 0.489509 0.056 Uiso 1 1 calc R U . . .
C90 C 0.74954(15) 0.0284(2) 0.23973(10) 0.0468(8) Uani 1 1 d . . . . .
H90A H 0.772449 0.061528 0.223956 0.070 Uiso 1 1 calc R U . . .
H90B H 0.726554 0.073039 0.249655 0.070 Uiso 1 1 calc R U . . .
H90C H 0.726117 -0.016166 0.215943 0.070 Uiso 1 1 calc R U . . .
C93 C 0.62129(11) -0.1945(3) 0.30063(11) 0.0465(8) Uani 1 1 d . . . . .
H93 H 0.621763 -0.251895 0.320605 0.056 Uiso 1 1 calc R U . . .
C94 C 0.60848(14) -0.2252(3) 0.24672(13) 0.0575(9) Uani 1 1 d . . . . .
H94A H 0.574808 -0.262325 0.236252 0.086 Uiso 1 1 calc R U . . .
H94B H 0.638911 -0.262621 0.243950 0.086 Uiso 1 1 calc R U . . .
H94C H 0.603461 -0.170428 0.225164 0.086 Uiso 1 1 calc R U . . .
C100 C 0.57597(13) -0.1322(4) 0.30627(16) 0.0932(18) Uani 1 1 d . . . . .
H10A H 0.573603 -0.075416 0.286666 0.140 Uiso 1 1 calc R U . . .
H10B H 0.584393 -0.116080 0.341604 0.140 Uiso 1 1 calc R U . . .
H10C H 0.540851 -0.165204 0.294171 0.140 Uiso 1 1 calc R U . . .
C800 C 1.000000 0.0331(15) 0.250000 0.232(9) Uani 1 2 d S T P . .
H80C H 0.972056 0.074352 0.227200 0.278 Uiso 0.5 1 calc R U P . .
H80D H 1.027939 0.074363 0.272797 0.278 Uiso 0.5 1 calc R U P . .
C801 C 1.0252(3) -0.0094(8) 0.2212(5) 0.206(5) Uani 1 1 d . . . . .
H80A H 0.997910 -0.048051 0.195999 0.247 Uiso 1 1 calc R U . . .
H80B H 1.053743 -0.051452 0.242573 0.247 Uiso 1 1 calc R U . . .
C802 C 1.0519(3) 0.0565(7) 0.1940(2) 0.157(4) Uani 1 1 d . . . . .
H80E H 1.068402 0.020366 0.173483 0.235 Uiso 1 1 calc R U . . .
H80F H 1.080354 0.093035 0.218532 0.235 Uiso 1 1 calc R U . . .
H80G H 1.024002 0.098301 0.172401 0.235 Uiso 1 1 calc R U . . .
C1_1 C 0.50916(15) 0.1000(3) 0.39594(16) 0.0153(8) Uani 0.510(4) 1 d D U P A 1
H1_1 H 0.510437 0.034973 0.401921 0.018 Uiso 0.510(4) 1 calc R U P A 1
C2_1 C 0.46954(16) 0.1347(3) 0.35305(14) 0.0156(8) Uani 0.510(4) 1 d D U P A 1
C3_1 C 0.46942(15) 0.2294(3) 0.34432(15) 0.0167(8) Uani 0.510(4) 1 d D U P A 1
H3_1 H 0.443597 0.254116 0.314663 0.020 Uiso 0.510(4) 1 calc R U P A 1
C4_1 C 0.50641(19) 0.2901(4) 0.37807(17) 0.0127(9) Uani 0.510(4) 1 d D U P A 1
C5_1 C 0.5461(3) 0.2534(4) 0.4212(2) 0.0103(11) Uani 0.510(4) 1 d D U P A 1
C6_1 C 0.54699(18) 0.1569(3) 0.43041(18) 0.0104(9) Uani 0.510(4) 1 d D U P A 1
C1_2 C 0.5407(2) 0.1830(4) 0.4144(2) 0.0147(10) Uani 0.490(4) 1 d D U P A -2
C2_2 C 0.5415(3) 0.2807(4) 0.4116(2) 0.0111(11) Uani 0.490(4) 1 d D U P A -2
C3_2 C 0.50682(18) 0.3276(4) 0.36905(18) 0.0130(10) Uani 0.490(4) 1 d D U P A -2
C4_2 C 0.47421(17) 0.2744(4) 0.32877(17) 0.0207(9) Uani 0.490(4) 1 d D U P A -2
H4_2 H 0.451740 0.305111 0.299407 0.025 Uiso 0.490(4) 1 calc R U P A -2
C5_2 C 0.47364(16) 0.1782(4) 0.33033(18) 0.0215(10) Uani 0.490(4) 1 d D U P A -2
C6_2 C 0.50594(17) 0.1333(3) 0.37335(19) 0.0202(9) Uani 0.490(4) 1 d D U P A -2
H6_2 H 0.504569 0.067519 0.375111 0.024 Uiso 0.490(4) 1 calc R U P A -2
C1_3 C 0.50242(19) 0.4136(4) 0.31323(17) 0.0272(10) Uani 0.510(4) 1 d D U P A 1
H1A_3 H 0.469114 0.389728 0.287922 0.041 Uiso 0.510(4) 1 calc R U P A 1
H1B_3 H 0.534631 0.383663 0.309206 0.041 Uiso 0.510(4) 1 calc R U P A 1
H1C_3 H 0.504698 0.480871 0.309101 0.041 Uiso 0.510(4) 1 calc R U P A 1
C2_3 C 0.5006(2) 0.3927(4) 0.36555(19) 0.0171(11) Uani 0.510(4) 1 d D U P A 1
H2_3 H 0.531328 0.426641 0.390689 0.021 Uiso 0.510(4) 1 calc R U P A 1
C3_3 C 0.4461(4) 0.4291(5) 0.3688(4) 0.0265(16) Uani 0.510(4) 1 d D U P A 1
H3A_3 H 0.444700 0.496734 0.364903 0.040 Uiso 0.510(4) 1 calc R U P A 1
H3B_3 H 0.443436 0.412686 0.401340 0.040 Uiso 0.510(4) 1 calc R U P A 1
H3C_3 H 0.415489 0.401058 0.342083 0.040 Uiso 0.510(4) 1 calc R U P A 1
C1_4 C 0.5073(2) 0.4724(5) 0.31862(19) 0.0313(12) Uani 0.490(4) 1 d D U P A -2
H1A_4 H 0.477661 0.450254 0.289023 0.047 Uiso 0.490(4) 1 calc R U P A -2
H1B_4 H 0.542657 0.452219 0.316791 0.047 Uiso 0.490(4) 1 calc R U P A -2
H1C_4 H 0.506296 0.540319 0.319840 0.047 Uiso 0.490(4) 1 calc R U P A -2
C2_4 C 0.4997(2) 0.4323(4) 0.3658(2) 0.0192(11) Uani 0.490(4) 1 d D U P A -2
H2_4 H 0.527828 0.460622 0.395700 0.023 Uiso 0.490(4) 1 calc R U P A -2
C3_4 C 0.4427(4) 0.4581(5) 0.3668(4) 0.0228(16) Uani 0.490(4) 1 d D U P A -2
H3A_4 H 0.437782 0.525501 0.363406 0.034 Uiso 0.490(4) 1 calc R U P A -2
H3B_4 H 0.439290 0.438076 0.398609 0.034 Uiso 0.490(4) 1 calc R U P A -2
H3C_4 H 0.414634 0.427235 0.339078 0.034 Uiso 0.490(4) 1 calc R U P A -2
C1_5 C 0.6007(2) 0.0120(4) 0.4719(2) 0.0239(11) Uani 0.510(4) 1 d D U P A 1
H1A_5 H 0.568515 -0.027476 0.467089 0.036 Uiso 0.510(4) 1 calc R U P A 1
H1B_5 H 0.630422 -0.007753 0.501976 0.036 Uiso 0.510(4) 1 calc R U P A 1
H1C_5 H 0.612643 0.006643 0.442749 0.036 Uiso 0.510(4) 1 calc R U P A 1
C2_5 C 0.5857(2) 0.1134(4) 0.47791(19) 0.0152(10) Uani 0.510(4) 1 d D U P A 1
H2_5 H 0.620464 0.150308 0.488330 0.018 Uiso 0.510(4) 1 calc R U P A 1
C3_5 C 0.5612(2) 0.1206(4) 0.5198(2) 0.0241(11) Uani 0.510(4) 1 d D U P A 1
H3A_5 H 0.556581 0.186153 0.526742 0.036 Uiso 0.510(4) 1 calc R U P A 1
H3B_5 H 0.585883 0.090824 0.550057 0.036 Uiso 0.510(4) 1 calc R U P A 1
H3C_5 H 0.525482 0.089531 0.509409 0.036 Uiso 0.510(4) 1 calc R U P A 1
C1_6 C 0.5854(3) 0.0286(4) 0.4532(3) 0.0274(12) Uani 0.490(4) 1 d D U P A -2
H1A_6 H 0.551397 -0.007405 0.444420 0.041 Uiso 0.490(4) 1 calc R U P A -2
H1B_6 H 0.612062 0.003586 0.483884 0.041 Uiso 0.490(4) 1 calc R U P A -2
H1C_6 H 0.600503 0.024585 0.425887 0.041 Uiso 0.490(4) 1 calc R U P A -2
C2_6 C 0.5734(2) 0.1305(4) 0.4615(2) 0.0175(12) Uani 0.490(4) 1 d D U P A -2
H2_6 H 0.609551 0.162727 0.475832 0.021 Uiso 0.490(4) 1 calc R U P A -2
C3_6 C 0.5450(3) 0.1346(4) 0.5011(2) 0.0290(12) Uani 0.490(4) 1 d D U P A -2
H3A_6 H 0.541882 0.199468 0.510247 0.044 Uiso 0.490(4) 1 calc R U P A -2
H3B_6 H 0.566818 0.099934 0.530883 0.044 Uiso 0.490(4) 1 calc R U P A -2
H3C_6 H 0.508391 0.107143 0.487471 0.044 Uiso 0.490(4) 1 calc R U P A -2
C1_7 C 0.39008(18) 0.1121(3) 0.27134(15) 0.0265(10) Uani 0.510(4) 1 d D U P A 1
H1A_7 H 0.411502 0.140753 0.252631 0.040 Uiso 0.510(4) 1 calc R U P A 1
H1B_7 H 0.368004 0.159697 0.280300 0.040 Uiso 0.510(4) 1 calc R U P A 1
H1C_7 H 0.365838 0.064579 0.250586 0.040 Uiso 0.510(4) 1 calc R U P A 1
C2_7 C 0.42859(18) 0.0677(3) 0.31855(16) 0.0262(10) Uani 0.510(4) 1 d D U P A 1
H2_7 H 0.449811 0.018294 0.308336 0.031 Uiso 0.510(4) 1 calc R U P A 1
C3_7 C 0.3944(2) 0.0205(5) 0.34644(19) 0.0528(19) Uani 0.510(4) 1 d D U P A 1
H3A_7 H 0.368404 -0.022764 0.323891 0.079 Uiso 0.510(4) 1 calc R U P A 1
H3B_7 H 0.374137 0.067733 0.357964 0.079 Uiso 0.510(4) 1 calc R U P A 1
H3C_7 H 0.418685 -0.013530 0.375302 0.079 Uiso 0.510(4) 1 calc R U P A 1
C1_8 C 0.4165(3) 0.0347(5) 0.2952(3) 0.058(2) Uani 0.490(4) 1 d D U P A -2
H1A_8 H 0.388201 0.011282 0.265006 0.087 Uiso 0.490(4) 1 calc R U P A -2
H1B_8 H 0.400550 0.044391 0.321544 0.087 Uiso 0.490(4) 1 calc R U P A -2
H1C_8 H 0.446379 -0.010589 0.306540 0.087 Uiso 0.490(4) 1 calc R U P A -2
C2_8 C 0.43866(19) 0.1259(4) 0.28345(18) 0.0336(12) Uani 0.490(4) 1 d D U P A -2
H2_8 H 0.406451 0.166084 0.265871 0.040 Uiso 0.490(4) 1 calc R U P A -2
C3_8 C 0.4710(2) 0.1125(4) 0.24821(18) 0.0373(13) Uani 0.490(4) 1 d D U P A -2
H3A_8 H 0.448242 0.079808 0.218079 0.056 Uiso 0.490(4) 1 calc R U P A -2
H3B_8 H 0.503968 0.075793 0.264952 0.056 Uiso 0.490(4) 1 calc R U P A -2
H3C_8 H 0.481644 0.173162 0.238878 0.056 Uiso 0.490(4) 1 calc R U P A -2
C1_10 C 0.5511(4) 0.6791(7) 0.4403(4) 0.073(3) Uani 0.552(7) 1 d D U P B 1
H1A_10 H 0.546662 0.691998 0.405307 0.110 Uiso 0.552(7) 1 calc R U P B 1
H1B_10 H 0.515511 0.684662 0.445156 0.110 Uiso 0.552(7) 1 calc R U P B 1
H1C_10 H 0.565313 0.616025 0.448919 0.110 Uiso 0.552(7) 1 calc R U P B 1
C2_10 C 0.5900(4) 0.7465(6) 0.4730(3) 0.070(2) Uani 0.552(7) 1 d D U P B 1
H2A_10 H 0.578158 0.809964 0.460655 0.084 Uiso 0.552(7) 1 calc R U P B 1
H2B_10 H 0.626647 0.736184 0.470156 0.084 Uiso 0.552(7) 1 calc R U P B 1
C3_10 C 0.5953(3) 0.7414(6) 0.5270(3) 0.0563(19) Uani 0.552(7) 1 d D U P B 1
H3A_10 H 0.558373 0.749067 0.529579 0.068 Uiso 0.552(7) 1 calc R U P B 1
H3B_10 H 0.608455 0.678546 0.539537 0.068 Uiso 0.552(7) 1 calc R U P B 1
C4_10 C 0.6322(3) 0.8100(5) 0.5599(3) 0.0587(18) Uani 0.552(7) 1 d D U P B 1
H4A_10 H 0.617127 0.872856 0.549576 0.070 Uiso 0.552(7) 1 calc R U P B 1
H4B_10 H 0.668268 0.806586 0.555023 0.070 Uiso 0.552(7) 1 calc R U P B 1
C5_10 C 0.6409(4) 0.7977(7) 0.6146(3) 0.083(3) Uani 0.552(7) 1 d D U P B 1
H5A_10 H 0.605297 0.790226 0.619187 0.124 Uiso 0.552(7) 1 calc R U P B 1
H5B_10 H 0.659611 0.852323 0.633093 0.124 Uiso 0.552(7) 1 calc R U P B 1
H5C_10 H 0.663342 0.742329 0.627044 0.124 Uiso 0.552(7) 1 calc R U P B 1
C1_11 C 0.4892(4) 0.7023(9) 0.3720(4) 0.091(4) Uani 0.448(7) 1 d D U P B 2
H1A_11 H 0.496773 0.763802 0.361066 0.136 Uiso 0.448(7) 1 calc R U P B 2
H1B_11 H 0.457082 0.705941 0.382772 0.136 Uiso 0.448(7) 1 calc R U P B 2
H1C_11 H 0.481828 0.658405 0.344119 0.136 Uiso 0.448(7) 1 calc R U P B 2
C2_11 C 0.5372(4) 0.6704(9) 0.4141(4) 0.066(3) Uani 0.448(7) 1 d D U P B 2
H2A_11 H 0.568122 0.660158 0.401717 0.079 Uiso 0.448(7) 1 calc R U P B 2
H2B_11 H 0.528181 0.609802 0.425924 0.079 Uiso 0.448(7) 1 calc R U P B 2
C3_11 C 0.5556(4) 0.7354(7) 0.4577(3) 0.067(2) Uani 0.448(7) 1 d D U P B 2
H3A_11 H 0.569973 0.792182 0.446912 0.080 Uiso 0.448(7) 1 calc R U P B 2
H3B_11 H 0.522955 0.753731 0.466208 0.080 Uiso 0.448(7) 1 calc R U P B 2
C4_11 C 0.5979(4) 0.7004(7) 0.5039(4) 0.061(2) Uani 0.448(7) 1 d D U P B 2
H4A_11 H 0.631955 0.687043 0.496735 0.073 Uiso 0.448(7) 1 calc R U P B 2
H4B_11 H 0.584962 0.641583 0.514114 0.073 Uiso 0.448(7) 1 calc R U P B 2
C5_11 C 0.6103(6) 0.7690(9) 0.5465(5) 0.087(4) Uani 0.448(7) 1 d D U P B 2
H5A_11 H 0.618960 0.829548 0.535254 0.131 Uiso 0.448(7) 1 calc R U P B 2
H5B_11 H 0.641793 0.746988 0.574496 0.131 Uiso 0.448(7) 1 calc R U P B 2
H5C_11 H 0.578338 0.774953 0.557248 0.131 Uiso 0.448(7) 1 calc R U P B 2
C1_9 C 1.2079(4) 0.1636(5) 0.3609(2) 0.074(2) Uani 0.656(10) 1 d D U P C 1
H1A_9 H 1.218543 0.098051 0.362859 0.111 Uiso 0.656(10) 1 calc R U P C 1
H1B_9 H 1.209997 0.185510 0.394181 0.111 Uiso 0.656(10) 1 calc R U P C 1
H1C_9 H 1.232820 0.200272 0.348923 0.111 Uiso 0.656(10) 1 calc R U P C 1
C2_9 C 1.1525(5) 0.1739(12) 0.3268(7) 0.171(7) Uani 0.656(10) 1 d D U P C 1
H2A_9 H 1.131238 0.117336 0.327868 0.206 Uiso 0.656(10) 1 calc R U P C 1
H2B_9 H 1.153049 0.180921 0.292264 0.206 Uiso 0.656(10) 1 calc R U P C 1
C3_9 C 1.1256(4) 0.2560(9) 0.3400(4) 0.143(4) Uani 0.656(10) 1 d D U P C 1
H3A_9 H 1.127316 0.247162 0.375053 0.172 Uiso 0.656(10) 1 calc R U P C 1
H3B_9 H 1.149061 0.310206 0.339899 0.172 Uiso 0.656(10) 1 calc R U P C 1
C4_9 C 1.0711(5) 0.2823(10) 0.3125(6) 0.186(6) Uani 0.656(10) 1 d D U P C 1
H4A_9 H 1.048262 0.226740 0.311478 0.224 Uiso 0.656(10) 1 calc R U P C 1
H4B_9 H 1.070128 0.292697 0.277752 0.224 Uiso 0.656(10) 1 calc R U P C 1
C5_9 C 1.0421(7) 0.3586(12) 0.3240(8) 0.194(8) Uani 0.656(10) 1 d D U P C 1
H5A_9 H 1.016250 0.383940 0.292926 0.291 Uiso 0.656(10) 1 calc R U P C 1
H5B_9 H 1.068230 0.406866 0.341325 0.291 Uiso 0.656(10) 1 calc R U P C 1
H5C_9 H 1.021908 0.337139 0.345541 0.291 Uiso 0.656(10) 1 calc R U P C 1
C1_12 C 1.0124(7) 0.3204(18) 0.3157(9) 0.129(8) Uani 0.344(10) 1 d D U P C 2
H1A_12 H 1.007494 0.328217 0.280207 0.193 Uiso 0.344(10) 1 calc R U P C 2
H1B_12 H 0.985311 0.358356 0.324145 0.193 Uiso 0.344(10) 1 calc R U P C 2
H1C_12 H 1.007223 0.254968 0.322484 0.193 Uiso 0.344(10) 1 calc R U P C 2
C2_12 C 1.0681(6) 0.3500(12) 0.3463(8) 0.086(5) Uani 0.344(10) 1 d D U P C 2
H2A_12 H 1.068153 0.373371 0.379144 0.103 Uiso 0.344(10) 1 calc R U P C 2
H2B_12 H 1.080688 0.400563 0.329242 0.103 Uiso 0.344(10) 1 calc R U P C 2
C3_12 C 1.1054(7) 0.2684(10) 0.3536(7) 0.092(5) Uani 0.344(10) 1 d D U P C 2
H3A_12 H 1.134232 0.274016 0.386873 0.110 Uiso 0.344(10) 1 calc R U P C 2
H3B_12 H 1.083983 0.211712 0.354199 0.110 Uiso 0.344(10) 1 calc R U P C 2
C4_12 C 1.1321(8) 0.2555(11) 0.3162(5) 0.096(5) Uani 0.344(10) 1 d D U P C 2
H4A_12 H 1.146618 0.315522 0.309019 0.115 Uiso 0.344(10) 1 calc R U P C 2
H4B_12 H 1.105461 0.231577 0.284637 0.115 Uiso 0.344(10) 1 calc R U P C 2
C5_12 C 1.1801(9) 0.185(2) 0.3376(11) 0.131(8) Uani 0.344(10) 1 d D U P C 2
H5A_12 H 1.177069 0.135248 0.313004 0.196 Uiso 0.344(10) 1 calc R U P C 2
H5B_12 H 1.178078 0.157267 0.368536 0.196 Uiso 0.344(10) 1 calc R U P C 2
H5C_12 H 1.215321 0.216549 0.344690 0.196 Uiso 0.344(10) 1 calc R U P C 2
H650 H 0.7376(10) 0.1146(18) 0.3256(10) 0.023(6) Uiso 1 1 d . . . . .
H651 H 0.6048(10) 0.2885(17) 0.3609(9) 0.016(6) Uiso 1 1 d . . . . .
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'
Ge Ge 0.1547 1.8001 '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'
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
C3 Ge01 C8 102.08(8) . . ?
C3 Ge01 C13 99.15(8) . . ?
C8 Ge01 C13 112.35(8) . . ?
C3 Ge01 B1 116.90(9) . . ?
C8 Ge01 B1 119.53(8) . . ?
C13 Ge01 B1 105.18(8) . . ?
C29 Ge02 C10 101.44(8) . . ?
C29 Ge02 C11 101.03(8) . . ?
C10 Ge02 C11 113.36(7) . . ?
C29 Ge02 B1 115.96(8) . . ?
C10 Ge02 B1 119.61(8) . . ?
C11 Ge02 B1 104.21(8) . . ?
C51 O1 C7 116.61(15) . . ?
C7 C3 C46 116.20(18) . . ?
C7 C3 Ge01 118.88(14) . . ?
C46 C3 Ge01 122.75(16) . . ?
C22 C4 C6 118.98(17) . . ?
C22 C4 C25 121.24(17) . . ?
C6 C4 C25 118.50(17) . . ?
C16 C5 C11 121.73(19) . . ?
C16 C5 H5 119.1 . . ?
C11 C5 H5 119.1 . . ?
C24 C6 C4 119.40(18) . . ?
C24 C6 C32 118.40(18) . . ?
C4 C6 C32 121.72(18) . . ?
C3 C7 O1 114.76(17) . . ?
C3 C7 C23 125.76(18) . . ?
O1 C7 C23 119.48(18) . . ?
C26 C8 C17 117.59(17) . . ?
C26 C8 Ge01 123.34(14) . . ?
C17 C8 Ge01 117.75(15) . . ?
C35 C9 C18 118.94(18) . . ?
C35 C9 C11 121.59(17) . . ?
C18 C9 C11 119.45(17) . . ?
C52 C10 C25 116.91(17) . . ?
C52 C10 Ge02 121.66(14) . . ?
C25 C10 Ge02 119.50(14) . . ?
C5 C11 C9 111.54(16) . . ?
C5 C11 Ge02 109.55(12) . . ?
C9 C11 Ge02 110.65(12) . . ?
C5 C11 H651 111.8(15) . . ?
C9 C11 H651 108.3(15) . . ?
Ge02 C11 H651 104.8(14) . . ?
C18 C12 C19 122.16(18) . . ?
C18 C12 H12 118.9 . . ?
C19 C12 H12 118.9 . . ?
C16 C13 C18 111.46(16) . . ?
C16 C13 Ge01 110.18(12) . . ?
C18 C13 Ge01 109.50(14) . . ?
C16 C13 H650 112.7(15) . . ?
C18 C13 H650 108.8(15) . . ?
Ge01 C13 H650 103.9(15) . . ?
C42 C14 C29 120.57(19) . . ?
C42 C14 H14 119.7 . . ?
C29 C14 H14 119.7 . . ?
C28 C15 C24 117.83(18) . . ?
C28 C15 C58 118.46(18) . . ?
C24 C15 C58 123.63(19) . . ?
C5 C16 C13 120.79(19) . . ?
C5 C16 H16 119.6 . . ?
C13 C16 H16 119.6 . . ?
C39 C17 C8 119.3(2) . . ?
C39 C17 C53 113.31(18) . . ?
C8 C17 C53 126.77(18) . . ?
C12 C18 C9 119.43(18) . . ?
C12 C18 C13 122.23(17) . . ?
C9 C18 C13 118.33(17) . . ?
C12 C19 C36 118.53(18) . . ?
C12 C19 C60 122.73(19) . . ?
C36 C19 C60 118.7(2) . . ?
C23 C20 C34 111.98(17) . . ?
C23 C20 C33 107.98(16) . . ?
C34 C20 C33 111.54(17) . . ?
C23 C20 C50 107.00(17) . . ?
C34 C20 C50 109.65(17) . . ?
C33 C20 C50 108.52(16) . . ?
C30 C21 C43 118.41(19) . . ?
C30 C21 H21 120.8 . . ?
C43 C21 H21 120.8 . . ?
C28 C22 C4 119.09(18) . . ?
C28 C22 C61 118.01(17) . . ?
C4 C22 C61 122.79(17) . . ?
C7 C23 C59 115.70(19) . . ?
C7 C23 C20 118.32(17) . . ?
C59 C23 C20 125.86(18) . . ?
C15 C24 C6 121.97(19) . . ?
C15 C24 H24 119.0 . . ?
C6 C24 H24 119.0 . . ?
C43 C25 C10 120.46(18) . . ?
C43 C25 C4 113.31(16) . . ?
C10 C25 C4 125.85(17) . . ?
C47 C26 C8 119.85(19) . . ?
C47 C26 C31 114.07(19) . . ?
C8 C26 C31 125.96(17) . . ?
O2 C27 B1 173.8(2) . . ?
C15 C28 C22 122.64(18) . . ?
C15 C28 H28 118.7 . . ?
C22 C28 H28 118.7 . . ?
C51 C29 C14 116.16(19) . . ?
C51 C29 Ge02 118.83(15) . . ?
C14 C29 Ge02 123.57(14) . . ?
C21 C30 C52 121.96(19) . . ?
C21 C30 H30 119.0 . . ?
C52 C30 H30 119.0 . . ?
C44 C31 C68 118.7(2) . . ?
C44 C31 C26 121.30(19) . . ?
C68 C31 C26 119.48(18) . . ?
C56 C32 C6 114.78(18) . . ?
C56 C32 C77 108.26(18) . . ?
C6 C32 C77 109.16(17) . . ?
C56 C32 H32 108.2 . . ?
C6 C32 H32 108.2 . . ?
C77 C32 H32 108.2 . . ?
C51 C33 C41 116.44(18) . . ?
C51 C33 C20 118.39(18) . . ?
C41 C33 C20 125.15(18) . . ?
C20 C34 H34A 109.5 . . ?
C20 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C20 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C9 C35 C36 122.31(18) . . ?
C9 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C35 C36 C66 122.48(19) . . ?
C35 C36 C19 118.44(18) . . ?
C66 C36 C19 119.08(19) . . ?
C38 C37 C48 122.8(2) . . ?
C38 C37 H37 118.6 . . ?
C48 C37 H37 118.6 . . ?
C37 C38 C40 117.7(2) . . ?
C37 C38 C55 120.4(2) . . ?
C40 C38 C55 121.6(2) . . ?
C71 C39 C17 122.2(2) . . ?
C71 C39 H39 118.9 . . ?
C17 C39 H39 118.9 . . ?
C38 C40 C54 122.2(2) . . ?
C38 C40 H40 118.9 . . ?
C54 C40 H40 118.9 . . ?
C33 C41 C42 120.6(2) . . ?
C33 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C14 C42 C41 120.7(2) . . ?
C14 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C21 C43 C25 121.61(18) . . ?
C21 C43 H43 119.2 . . ?
C25 C43 H43 119.2 . . ?
C70 C44 C31 119.5(2) . . ?
C70 C44 C80 118.7(2) . . ?
C31 C44 C80 121.8(2) . . ?
C68 C45 C76 114.03(19) . . ?
C68 C45 C69 109.07(19) . . ?
C76 C45 C69 108.75(19) . . ?
C68 C45 H45 108.3 . . ?
C76 C45 H45 108.3 . . ?
C69 C45 H45 108.3 . . ?
C64 C46 C3 120.3(2) . . ?
C64 C46 H46 119.9 . . ?
C3 C46 H46 119.9 . . ?
C71 C47 C26 121.7(2) . . ?
C71 C47 H47 119.2 . . ?
C26 C47 H47 119.2 . . ?
C37 C48 C53 119.23(19) . . ?
C37 C48 C49 118.12(18) . . ?
C53 C48 C49 122.42(19) . . ?
C48 C49 C85 110.88(17) . . ?
C48 C49 C73 113.89(19) . . ?
C85 C49 C73 109.11(18) . . ?
C48 C49 H49 107.6 . . ?
C85 C49 H49 107.6 . . ?
C73 C49 H49 107.6 . . ?
C20 C50 H50A 109.5 . . ?
C20 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C20 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O1 C51 C33 119.76(17) . . ?
O1 C51 C29 114.80(17) . . ?
C33 C51 C29 125.44(19) . . ?
C30 C52 C10 119.82(18) . . ?
C30 C52 C2_2 111.0(3) . . ?
C10 C52 C2_2 129.0(3) . . ?
C30 C52 C5_1 114.7(3) . . ?
C10 C52 C5_1 123.7(3) . . ?
C54 C53 C48 118.3(2) . . ?
C54 C53 C17 122.27(19) . . ?
C48 C53 C17 117.71(19) . . ?
C40 C54 C53 119.72(19) . . ?
C40 C54 C72 116.2(2) . . ?
C53 C54 C72 123.9(2) . . ?
C38 C55 C86 113.4(2) . . ?
C38 C55 C78 108.90(19) . . ?
C86 C55 C78 111.2(2) . . ?
C38 C55 H55 107.7 . . ?
C86 C55 H55 107.7 . . ?
C78 C55 H55 107.7 . . ?
C32 C56 H56A 109.5 . . ?
C32 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C32 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C68 C57 C63 122.6(2) . . ?
C68 C57 H57 118.7 . . ?
C63 C57 H57 118.7 . . ?
C15 C58 C67 114.29(18) . . ?
C15 C58 C82 109.56(19) . . ?
C67 C58 C82 110.08(18) . . ?
C15 C58 H58 107.5 . . ?
C67 C58 H58 107.5 . . ?
C82 C58 H58 107.5 . . ?
C64 C59 C23 120.97(19) . . ?
C64 C59 H59 119.5 . . ?
C23 C59 H59 119.5 . . ?
C62 C60 C19 120.9(2) . . ?
C62 C60 H60 119.6 . . ?
C19 C60 H60 119.6 . . ?
C22 C61 C84 112.34(19) . . ?
C22 C61 C83 110.18(17) . . ?
C84 C61 C83 109.65(19) . . ?
C22 C61 H61 108.2 . . ?
C84 C61 H61 108.2 . . ?
C83 C61 H61 108.2 . . ?
C60 C62 C65 119.9(2) . . ?
C60 C62 H62 120.0 . . ?
C65 C62 H62 120.0 . . ?
C70 C63 C57 117.6(2) . . ?
C70 C63 C93 123.6(2) . . ?
C57 C63 C93 118.8(2) . . ?
C59 C64 C46 121.0(2) . . ?
C59 C64 H64 119.5 . . ?
C46 C64 H64 119.5 . . ?
C66 C65 C62 120.6(2) . . ?
C66 C65 H65 119.7 . . ?
C62 C65 H65 119.7 . . ?
C65 C66 C36 120.8(2) . . ?
C65 C66 H66 119.6 . . ?
C36 C66 H66 119.6 . . ?
C58 C67 H67A 109.5 . . ?
C58 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C58 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C57 C68 C31 119.2(2) . . ?
C57 C68 C45 118.9(2) . . ?
C31 C68 C45 121.63(19) . . ?
C45 C69 H69A 109.5 . . ?
C45 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C45 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C63 C70 C44 122.2(2) . . ?
C63 C70 H70 118.9 . . ?
C44 C70 H70 118.9 . . ?
C39 C71 C47 118.5(2) . . ?
C39 C71 H71 120.7 . . ?
C47 C71 H71 120.7 . . ?
C54 C72 C79 112.1(2) . . ?
C54 C72 C89 110.25(18) . . ?
C79 C72 C89 109.0(2) . . ?
C54 C72 H72 108.5 . . ?
C79 C72 H72 108.5 . . ?
C89 C72 H72 108.5 . . ?
C49 C73 H73A 109.5 . . ?
C49 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C49 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C27 B1 Cl1 111.56(14) . . ?
C27 B1 Ge02 105.38(14) . . ?
Cl1 B1 Ge02 109.02(10) . . ?
C27 B1 Ge01 104.52(13) . . ?
Cl1 B1 Ge01 110.80(11) . . ?
Ge02 B1 Ge01 115.39(9) . . ?
C45 C76 H76A 109.5 . . ?
C45 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C45 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C32 C77 H77A 109.5 . . ?
C32 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C32 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C55 C78 H78A 109.5 . . ?
C55 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C55 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C72 C79 H79A 109.5 . . ?
C72 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C72 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C44 C80 C90 113.7(2) . . ?
C44 C80 C87 110.0(2) . . ?
C90 C80 C87 108.3(2) . . ?
C44 C80 H80 108.2 . . ?
C90 C80 H80 108.2 . . ?
C87 C80 H80 108.2 . . ?
C58 C82 H82A 109.5 . . ?
C58 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C58 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C61 C83 H83A 109.5 . . ?
C61 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C61 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C61 C84 H84A 109.5 . . ?
C61 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C61 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C49 C85 H85A 109.5 . . ?
C49 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C49 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C55 C86 H86A 109.5 . . ?
C55 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C55 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C80 C87 H87A 109.5 . . ?
C80 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C80 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C72 C89 H89A 109.5 . . ?
C72 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C72 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C80 C90 H90A 109.5 . . ?
C80 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C80 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C94 C93 C63 114.9(3) . . ?
C94 C93 C100 111.3(3) . . ?
C63 C93 C100 109.9(3) . . ?
C94 C93 H93 106.8 . . ?
C63 C93 H93 106.8 . . ?
C100 C93 H93 106.8 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C100 H10A 109.5 . . ?
C93 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C93 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C801 C800 C801 126(2) . 2_755 ?
C801 C800 H80C 105.7 . . ?
C801 C800 H80C 105.7 2_755 . ?
C801 C800 H80D 105.7 . . ?
C801 C800 H80D 105.7 2_755 . ?
H80C C800 H80D 106.2 . . ?
C800 C801 C802 114.7(13) . . ?
C800 C801 H80A 108.6 . . ?
C802 C801 H80A 108.6 . . ?
C800 C801 H80B 108.6 . . ?
C802 C801 H80B 108.6 . . ?
H80A C801 H80B 107.6 . . ?
C801 C802 H80E 109.5 . . ?
C801 C802 H80F 109.5 . . ?
H80E C802 H80F 109.5 . . ?
C801 C802 H80G 109.5 . . ?
H80E C802 H80G 109.5 . . ?
H80F C802 H80G 109.5 . . ?
C2_1 C1_1 C6_1 122.5(4) . . ?
C2_1 C1_1 H1_1 118.7 . . ?
C6_1 C1_1 H1_1 118.7 . . ?
C3_1 C2_1 C1_1 117.8(3) . . ?
C3_1 C2_1 C2_7 123.4(4) . . ?
C1_1 C2_1 C2_7 118.8(4) . . ?
C2_1 C3_1 C4_1 122.0(4) . . ?
C2_1 C3_1 H3_1 119.0 . . ?
C4_1 C3_1 H3_1 119.0 . . ?
C3_1 C4_1 C5_1 119.2(5) . . ?
C3_1 C4_1 C2_3 117.0(4) . . ?
C5_1 C4_1 C2_3 123.7(4) . . ?
C4_1 C5_1 C6_1 119.4(5) . . ?
C4_1 C5_1 C52 115.1(4) . . ?
C6_1 C5_1 C52 124.3(4) . . ?
C1_1 C6_1 C5_1 119.0(4) . . ?
C1_1 C6_1 C2_5 118.6(4) . . ?
C5_1 C6_1 C2_5 122.3(4) . . ?
C6_2 C1_2 C2_2 118.6(5) . . ?
C6_2 C1_2 C2_6 119.1(5) . . ?
C2_2 C1_2 C2_6 122.2(5) . . ?
C1_2 C2_2 C3_2 120.7(5) . . ?
C1_2 C2_2 C52 113.0(4) . . ?
C3_2 C2_2 C52 126.0(5) . . ?
C4_2 C3_2 C2_2 118.1(5) . . ?
C4_2 C3_2 C2_4 117.9(4) . . ?
C2_2 C3_2 C2_4 123.8(4) . . ?
C5_2 C4_2 C3_2 122.1(5) . . ?
C5_2 C4_2 H4_2 118.9 . . ?
C3_2 C4_2 H4_2 118.9 . . ?
C6_2 C5_2 C4_2 119.0(4) . . ?
C6_2 C5_2 C2_8 122.7(4) . . ?
C4_2 C5_2 C2_8 118.3(4) . . ?
C5_2 C6_2 C1_2 121.4(4) . . ?
C5_2 C6_2 H6_2 119.3 . . ?
C1_2 C6_2 H6_2 119.3 . . ?
C2_3 C1_3 H1A_3 109.5 . . ?
C2_3 C1_3 H1B_3 109.5 . . ?
H1A_3 C1_3 H1B_3 109.5 . . ?
C2_3 C1_3 H1C_3 109.5 . . ?
H1A_3 C1_3 H1C_3 109.5 . . ?
H1B_3 C1_3 H1C_3 109.5 . . ?
C4_1 C2_3 C1_3 112.7(4) . . ?
C4_1 C2_3 C3_3 109.9(5) . . ?
C1_3 C2_3 C3_3 108.7(5) . . ?
C4_1 C2_3 H2_3 108.5 . . ?
C1_3 C2_3 H2_3 108.5 . . ?
C3_3 C2_3 H2_3 108.5 . . ?
C2_3 C3_3 H3A_3 109.5 . . ?
C2_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
C2_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
C2_4 C1_4 H1A_4 109.5 . . ?
C2_4 C1_4 H1B_4 109.5 . . ?
H1A_4 C1_4 H1B_4 109.5 . . ?
C2_4 C1_4 H1C_4 109.5 . . ?
H1A_4 C1_4 H1C_4 109.5 . . ?
H1B_4 C1_4 H1C_4 109.5 . . ?
C3_2 C2_4 C3_4 109.8(5) . . ?
C3_2 C2_4 C1_4 112.2(5) . . ?
C3_4 C2_4 C1_4 109.5(5) . . ?
C3_2 C2_4 H2_4 108.4 . . ?
C3_4 C2_4 H2_4 108.4 . . ?
C1_4 C2_4 H2_4 108.4 . . ?
C2_4 C3_4 H3A_4 109.5 . . ?
C2_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
C2_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
C2_5 C1_5 H1A_5 109.5 . . ?
C2_5 C1_5 H1B_5 109.5 . . ?
H1A_5 C1_5 H1B_5 109.5 . . ?
C2_5 C1_5 H1C_5 109.5 . . ?
H1A_5 C1_5 H1C_5 109.5 . . ?
H1B_5 C1_5 H1C_5 109.5 . . ?
C6_1 C2_5 C3_5 109.9(4) . . ?
C6_1 C2_5 C1_5 114.2(4) . . ?
C3_5 C2_5 C1_5 109.7(5) . . ?
C6_1 C2_5 H2_5 107.6 . . ?
C3_5 C2_5 H2_5 107.6 . . ?
C1_5 C2_5 H2_5 107.6 . . ?
C2_5 C3_5 H3A_5 109.5 . . ?
C2_5 C3_5 H3B_5 109.5 . . ?
H3A_5 C3_5 H3B_5 109.5 . . ?
C2_5 C3_5 H3C_5 109.5 . . ?
H3A_5 C3_5 H3C_5 109.5 . . ?
H3B_5 C3_5 H3C_5 109.5 . . ?
C2_6 C1_6 H1A_6 109.5 . . ?
C2_6 C1_6 H1B_6 109.5 . . ?
H1A_6 C1_6 H1B_6 109.5 . . ?
C2_6 C1_6 H1C_6 109.5 . . ?
H1A_6 C1_6 H1C_6 109.5 . . ?
H1B_6 C1_6 H1C_6 109.5 . . ?
C1_2 C2_6 C1_6 115.0(5) . . ?
C1_2 C2_6 C3_6 111.2(4) . . ?
C1_6 C2_6 C3_6 108.7(5) . . ?
C1_2 C2_6 H2_6 107.2 . . ?
C1_6 C2_6 H2_6 107.2 . . ?
C3_6 C2_6 H2_6 107.2 . . ?
C2_6 C3_6 H3A_6 109.5 . . ?
C2_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
C2_6 C3_6 H3C_6 109.5 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?
C2_7 C1_7 H1A_7 109.5 . . ?
C2_7 C1_7 H1B_7 109.5 . . ?
H1A_7 C1_7 H1B_7 109.5 . . ?
C2_7 C1_7 H1C_7 109.5 . . ?
H1A_7 C1_7 H1C_7 109.5 . . ?
H1B_7 C1_7 H1C_7 109.5 . . ?
C1_7 C2_7 C2_1 114.1(4) . . ?
C1_7 C2_7 C3_7 108.7(4) . . ?
C2_1 C2_7 C3_7 110.3(4) . . ?
C1_7 C2_7 H2_7 107.8 . . ?
C2_1 C2_7 H2_7 107.8 . . ?
C3_7 C2_7 H2_7 107.8 . . ?
C2_7 C3_7 H3A_7 109.5 . . ?
C2_7 C3_7 H3B_7 109.5 . . ?
H3A_7 C3_7 H3B_7 109.5 . . ?
C2_7 C3_7 H3C_7 109.5 . . ?
H3A_7 C3_7 H3C_7 109.5 . . ?
H3B_7 C3_7 H3C_7 109.5 . . ?
C2_8 C1_8 H1A_8 109.5 . . ?
C2_8 C1_8 H1B_8 109.5 . . ?
H1A_8 C1_8 H1B_8 109.5 . . ?
C2_8 C1_8 H1C_8 109.5 . . ?
H1A_8 C1_8 H1C_8 109.5 . . ?
H1B_8 C1_8 H1C_8 109.5 . . ?
C1_8 C2_8 C3_8 111.7(5) . . ?
C1_8 C2_8 C5_2 113.1(5) . . ?
C3_8 C2_8 C5_2 109.8(4) . . ?
C1_8 C2_8 H2_8 107.3 . . ?
C3_8 C2_8 H2_8 107.3 . . ?
C5_2 C2_8 H2_8 107.3 . . ?
C2_8 C3_8 H3A_8 109.5 . . ?
C2_8 C3_8 H3B_8 109.5 . . ?
H3A_8 C3_8 H3B_8 109.5 . . ?
C2_8 C3_8 H3C_8 109.5 . . ?
H3A_8 C3_8 H3C_8 109.5 . . ?
H3B_8 C3_8 H3C_8 109.5 . . ?
C2_10 C1_10 H1A_10 109.5 . . ?
C2_10 C1_10 H1B_10 109.5 . . ?
H1A_10 C1_10 H1B_10 109.5 . . ?
C2_10 C1_10 H1C_10 109.5 . . ?
H1A_10 C1_10 H1C_10 109.5 . . ?
H1B_10 C1_10 H1C_10 109.5 . . ?
C1_10 C2_10 C3_10 114.6(8) . . ?
C1_10 C2_10 H2A_10 108.6 . . ?
C3_10 C2_10 H2A_10 108.6 . . ?
C1_10 C2_10 H2B_10 108.6 . . ?
C3_10 C2_10 H2B_10 108.6 . . ?
H2A_10 C2_10 H2B_10 107.6 . . ?
C4_10 C3_10 C2_10 115.6(6) . . ?
C4_10 C3_10 H3A_10 108.4 . . ?
C2_10 C3_10 H3A_10 108.4 . . ?
C4_10 C3_10 H3B_10 108.4 . . ?
C2_10 C3_10 H3B_10 108.4 . . ?
H3A_10 C3_10 H3B_10 107.4 . . ?
C3_10 C4_10 C5_10 114.4(7) . . ?
C3_10 C4_10 H4A_10 108.6 . . ?
C5_10 C4_10 H4A_10 108.6 . . ?
C3_10 C4_10 H4B_10 108.6 . . ?
C5_10 C4_10 H4B_10 108.6 . . ?
H4A_10 C4_10 H4B_10 107.6 . . ?
C4_10 C5_10 H5A_10 109.5 . . ?
C4_10 C5_10 H5B_10 109.5 . . ?
H5A_10 C5_10 H5B_10 109.5 . . ?
C4_10 C5_10 H5C_10 109.5 . . ?
H5A_10 C5_10 H5C_10 109.5 . . ?
H5B_10 C5_10 H5C_10 109.5 . . ?
C2_11 C1_11 H1A_11 109.5 . . ?
C2_11 C1_11 H1B_11 109.5 . . ?
H1A_11 C1_11 H1B_11 109.5 . . ?
C2_11 C1_11 H1C_11 109.5 . . ?
H1A_11 C1_11 H1C_11 109.5 . . ?
H1B_11 C1_11 H1C_11 109.5 . . ?
C1_11 C2_11 C3_11 114.9(10) . . ?
C1_11 C2_11 H2A_11 108.6 . . ?
C3_11 C2_11 H2A_11 108.6 . . ?
C1_11 C2_11 H2B_11 108.6 . . ?
C3_11 C2_11 H2B_11 108.6 . . ?
H2A_11 C2_11 H2B_11 107.5 . . ?
C4_11 C3_11 C2_11 116.9(8) . . ?
C4_11 C3_11 H3A_11 108.1 . . ?
C2_11 C3_11 H3A_11 108.1 . . ?
C4_11 C3_11 H3B_11 108.1 . . ?
C2_11 C3_11 H3B_11 108.1 . . ?
H3A_11 C3_11 H3B_11 107.3 . . ?
C3_11 C4_11 C5_11 112.3(9) . . ?
C3_11 C4_11 H4A_11 109.1 . . ?
C5_11 C4_11 H4A_11 109.1 . . ?
C3_11 C4_11 H4B_11 109.1 . . ?
C5_11 C4_11 H4B_11 109.1 . . ?
H4A_11 C4_11 H4B_11 107.9 . . ?
C4_11 C5_11 H5A_11 109.5 . . ?
C4_11 C5_11 H5B_11 109.5 . . ?
H5A_11 C5_11 H5B_11 109.5 . . ?
C4_11 C5_11 H5C_11 109.5 . . ?
H5A_11 C5_11 H5C_11 109.5 . . ?
H5B_11 C5_11 H5C_11 109.5 . . ?
C2_9 C1_9 H1A_9 109.5 . . ?
C2_9 C1_9 H1B_9 109.5 . . ?
H1A_9 C1_9 H1B_9 109.5 . . ?
C2_9 C1_9 H1C_9 109.5 . . ?
H1A_9 C1_9 H1C_9 109.5 . . ?
H1B_9 C1_9 H1C_9 109.5 . . ?
C1_9 C2_9 C3_9 110.9(11) . . ?
C1_9 C2_9 H2A_9 109.5 . . ?
C3_9 C2_9 H2A_9 109.5 . . ?
C1_9 C2_9 H2B_9 109.5 . . ?
C3_9 C2_9 H2B_9 109.5 . . ?
H2A_9 C2_9 H2B_9 108.0 . . ?
C4_9 C3_9 C2_9 122.7(10) . . ?
C4_9 C3_9 H3A_9 106.6 . . ?
C2_9 C3_9 H3A_9 106.6 . . ?
C4_9 C3_9 H3B_9 106.6 . . ?
C2_9 C3_9 H3B_9 106.6 . . ?
H3A_9 C3_9 H3B_9 106.6 . . ?
C3_9 C4_9 C5_9 125.7(13) . . ?
C3_9 C4_9 H4A_9 105.9 . . ?
C5_9 C4_9 H4A_9 105.9 . . ?
C3_9 C4_9 H4B_9 105.9 . . ?
C5_9 C4_9 H4B_9 105.9 . . ?
H4A_9 C4_9 H4B_9 106.2 . . ?
C4_9 C5_9 H5A_9 109.5 . . ?
C4_9 C5_9 H5B_9 109.5 . . ?
H5A_9 C5_9 H5B_9 109.5 . . ?
C4_9 C5_9 H5C_9 109.5 . . ?
H5A_9 C5_9 H5C_9 109.5 . . ?
H5B_9 C5_9 H5C_9 109.5 . . ?
C2_12 C1_12 H1A_12 109.5 . . ?
C2_12 C1_12 H1B_12 109.5 . . ?
H1A_12 C1_12 H1B_12 109.5 . . ?
C2_12 C1_12 H1C_12 109.5 . . ?
H1A_12 C1_12 H1C_12 109.5 . . ?
H1B_12 C1_12 H1C_12 109.5 . . ?
C1_12 C2_12 C3_12 108.2(16) . . ?
C1_12 C2_12 H2A_12 110.0 . . ?
C3_12 C2_12 H2A_12 110.0 . . ?
C1_12 C2_12 H2B_12 110.0 . . ?
C3_12 C2_12 H2B_12 110.0 . . ?
H2A_12 C2_12 H2B_12 108.4 . . ?
C4_12 C3_12 C2_12 116.3(13) . . ?
C4_12 C3_12 H3A_12 108.2 . . ?
C2_12 C3_12 H3A_12 108.2 . . ?
C4_12 C3_12 H3B_12 108.2 . . ?
C2_12 C3_12 H3B_12 108.2 . . ?
H3A_12 C3_12 H3B_12 107.4 . . ?
C3_12 C4_12 C5_12 108.0(15) . . ?
C3_12 C4_12 H4A_12 110.1 . . ?
C5_12 C4_12 H4A_12 110.1 . . ?
C3_12 C4_12 H4B_12 110.1 . . ?
C5_12 C4_12 H4B_12 110.1 . . ?
H4A_12 C4_12 H4B_12 108.4 . . ?
C4_12 C5_12 H5A_12 109.5 . . ?
C4_12 C5_12 H5B_12 109.5 . . ?
H5A_12 C5_12 H5B_12 109.5 . . ?
C4_12 C5_12 H5C_12 109.5 . . ?
H5A_12 C5_12 H5C_12 109.5 . . ?
H5B_12 C5_12 H5C_12 109.5 . . ?
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
Ge01 C3 1.970(2) . ?
Ge01 C8 2.0066(19) . ?
Ge01 C13 2.0247(19) . ?
Ge01 B1 2.145(2) . ?
Ge02 C29 1.968(2) . ?
Ge02 C10 2.0084(18) . ?
Ge02 C11 2.0243(18) . ?
Ge02 B1 2.137(2) . ?
O2 C27 1.125(2) . ?
Cl1 B1 1.842(2) . ?
O1 C51 1.382(2) . ?
O1 C7 1.389(2) . ?
C3 C7 1.387(3) . ?
C3 C46 1.401(3) . ?
C4 C22 1.413(3) . ?
C4 C6 1.419(3) . ?
C4 C25 1.515(3) . ?
C5 C16 1.335(3) . ?
C5 C11 1.496(3) . ?
C5 H5 0.9500 . ?
C6 C24 1.399(3) . ?
C6 C32 1.532(3) . ?
C7 C23 1.393(3) . ?
C8 C26 1.420(3) . ?
C8 C17 1.427(3) . ?
C9 C35 1.378(3) . ?
C9 C18 1.428(3) . ?
C9 C11 1.507(3) . ?
C10 C52 1.422(3) . ?
C10 C25 1.427(2) . ?
C11 H651 0.95(2) . ?
C12 C18 1.373(3) . ?
C12 C19 1.416(3) . ?
C12 H12 0.9500 . ?
C13 C16 1.494(3) . ?
C13 C18 1.509(3) . ?
C13 H650 0.97(3) . ?
C14 C42 1.392(3) . ?
C14 C29 1.397(3) . ?
C14 H14 0.9500 . ?
C15 C28 1.389(3) . ?
C15 C24 1.390(3) . ?
C15 C58 1.523(3) . ?
C16 H16 0.9500 . ?
C17 C39 1.406(3) . ?
C17 C53 1.513(3) . ?
C19 C36 1.419(3) . ?
C19 C60 1.422(3) . ?
C20 C23 1.528(3) . ?
C20 C34 1.531(3) . ?
C20 C33 1.533(3) . ?
C20 C50 1.550(3) . ?
C21 C30 1.381(3) . ?
C21 C43 1.384(3) . ?
C21 H21 0.9500 . ?
C22 C28 1.396(3) . ?
C22 C61 1.518(3) . ?
C23 C59 1.399(3) . ?
C24 H24 0.9500 . ?
C25 C43 1.391(3) . ?
C26 C47 1.405(3) . ?
C26 C31 1.509(3) . ?
C27 B1 1.538(3) . ?
C28 H28 0.9500 . ?
C29 C51 1.389(3) . ?
C30 C52 1.402(3) . ?
C30 H30 0.9500 . ?
C31 C44 1.416(3) . ?
C31 C68 1.416(3) . ?
C32 C56 1.529(3) . ?
C32 C77 1.541(3) . ?
C32 H32 1.0000 . ?
C33 C51 1.388(3) . ?
C33 C41 1.388(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.415(3) . ?
C35 H35 0.9500 . ?
C36 C66 1.416(3) . ?
C37 C38 1.384(3) . ?
C37 C48 1.392(3) . ?
C37 H37 0.9500 . ?
C38 C40 1.385(3) . ?
C38 C55 1.517(3) . ?
C39 C71 1.373(4) . ?
C39 H39 0.9500 . ?
C40 C54 1.397(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.396(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C70 1.396(3) . ?
C44 C80 1.523(3) . ?
C45 C68 1.523(3) . ?
C45 C76 1.532(3) . ?
C45 C69 1.541(3) . ?
C45 H45 1.0000 . ?
C46 C64 1.393(3) . ?
C46 H46 0.9500 . ?
C47 C71 1.387(3) . ?
C47 H47 0.9500 . ?
C48 C53 1.424(3) . ?
C48 C49 1.521(3) . ?
C49 C85 1.526(3) . ?
C49 C73 1.533(3) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C52 C2_2 1.523(7) . ?
C52 C5_1 1.536(7) . ?
C53 C54 1.414(3) . ?
C54 C72 1.524(3) . ?
C55 C86 1.521(3) . ?
C55 C78 1.534(3) . ?
C55 H55 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C68 1.389(3) . ?
C57 C63 1.391(3) . ?
C57 H57 0.9500 . ?
C58 C67 1.526(3) . ?
C58 C82 1.529(3) . ?
C58 H58 1.0000 . ?
C59 C64 1.384(3) . ?
C59 H59 0.9500 . ?
C60 C62 1.373(3) . ?
C60 H60 0.9500 . ?
C61 C84 1.531(3) . ?
C61 C83 1.536(3) . ?
C61 H61 1.0000 . ?
C62 C65 1.410(4) . ?
C62 H62 0.9500 . ?
C63 C70 1.386(4) . ?
C63 C93 1.521(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.366(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 C79 1.531(3) . ?
C72 C89 1.543(3) . ?
C72 H72 1.0000 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
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 C90 1.534(4) . ?
C80 C87 1.542(3) . ?
C80 H80 1.0000 . ?
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 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C93 C94 1.519(5) . ?
C93 C100 1.529(5) . ?
C93 H93 1.0000 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C800 C801 1.353(12) . ?
C800 C801 1.353(12) 2_755 ?
C800 H80C 0.9900 . ?
C800 H80D 0.9900 . ?
C801 C802 1.529(13) . ?
C801 H80A 0.9900 . ?
C801 H80B 0.9900 . ?
C802 H80E 0.9800 . ?
C802 H80F 0.9800 . ?
C802 H80G 0.9800 . ?
C1_1 C2_1 1.394(5) . ?
C1_1 C6_1 1.394(5) . ?
C1_1 H1_1 0.9500 . ?
C2_1 C3_1 1.387(6) . ?
C2_1 C2_7 1.522(6) . ?
C3_1 C4_1 1.407(6) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.409(6) . ?
C4_1 C2_3 1.516(7) . ?
C5_1 C6_1 1.413(6) . ?
C6_1 C2_5 1.518(6) . ?
C1_2 C6_2 1.405(6) . ?
C1_2 C2_2 1.410(6) . ?
C1_2 C2_6 1.520(8) . ?
C2_2 C3_2 1.410(6) . ?
C3_2 C4_2 1.399(5) . ?
C3_2 C2_4 1.518(8) . ?
C4_2 C5_2 1.387(6) . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.386(6) . ?
C5_2 C2_8 1.532(6) . ?
C6_2 H6_2 0.9500 . ?
C1_3 C2_3 1.533(6) . ?
C1_3 H1A_3 0.9800 . ?
C1_3 H1B_3 0.9800 . ?
C1_3 H1C_3 0.9800 . ?
C2_3 C3_3 1.536(8) . ?
C2_3 H2_3 1.0000 . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C1_4 C2_4 1.533(7) . ?
C1_4 H1A_4 0.9800 . ?
C1_4 H1B_4 0.9800 . ?
C1_4 H1C_4 0.9800 . ?
C2_4 C3_4 1.532(8) . ?
C2_4 H2_4 1.0000 . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?
C1_5 C2_5 1.535(7) . ?
C1_5 H1A_5 0.9800 . ?
C1_5 H1B_5 0.9800 . ?
C1_5 H1C_5 0.9800 . ?
C2_5 C3_5 1.530(7) . ?
C2_5 H2_5 1.0000 . ?
C3_5 H3A_5 0.9800 . ?
C3_5 H3B_5 0.9800 . ?
C3_5 H3C_5 0.9800 . ?
C1_6 C2_6 1.536(7) . ?
C1_6 H1A_6 0.9800 . ?
C1_6 H1B_6 0.9800 . ?
C1_6 H1C_6 0.9800 . ?
C2_6 C3_6 1.540(7) . ?
C2_6 H2_6 1.0000 . ?
C3_6 H3A_6 0.9800 . ?
C3_6 H3B_6 0.9800 . ?
C3_6 H3C_6 0.9800 . ?
C1_7 C2_7 1.516(5) . ?
C1_7 H1A_7 0.9800 . ?
C1_7 H1B_7 0.9800 . ?
C1_7 H1C_7 0.9800 . ?
C2_7 C3_7 1.533(7) . ?
C2_7 H2_7 1.0000 . ?
C3_7 H3A_7 0.9800 . ?
C3_7 H3B_7 0.9800 . ?
C3_7 H3C_7 0.9800 . ?
C1_8 C2_8 1.515(8) . ?
C1_8 H1A_8 0.9800 . ?
C1_8 H1B_8 0.9800 . ?
C1_8 H1C_8 0.9800 . ?
C2_8 C3_8 1.519(7) . ?
C2_8 H2_8 1.0000 . ?
C3_8 H3A_8 0.9800 . ?
C3_8 H3B_8 0.9800 . ?
C3_8 H3C_8 0.9800 . ?
C1_10 C2_10 1.480(9) . ?
C1_10 H1A_10 0.9800 . ?
C1_10 H1B_10 0.9800 . ?
C1_10 H1C_10 0.9800 . ?
C2_10 C3_10 1.495(9) . ?
C2_10 H2A_10 0.9900 . ?
C2_10 H2B_10 0.9900 . ?
C3_10 C4_10 1.471(9) . ?
C3_10 H3A_10 0.9900 . ?
C3_10 H3B_10 0.9900 . ?
C4_10 C5_10 1.503(9) . ?
C4_10 H4A_10 0.9900 . ?
C4_10 H4B_10 0.9900 . ?
C5_10 H5A_10 0.9800 . ?
C5_10 H5B_10 0.9800 . ?
C5_10 H5C_10 0.9800 . ?
C1_11 C2_11 1.479(11) . ?
C1_11 H1A_11 0.9800 . ?
C1_11 H1B_11 0.9800 . ?
C1_11 H1C_11 0.9800 . ?
C2_11 C3_11 1.495(11) . ?
C2_11 H2A_11 0.9900 . ?
C2_11 H2B_11 0.9900 . ?
C3_11 C4_11 1.485(10) . ?
C3_11 H3A_11 0.9900 . ?
C3_11 H3B_11 0.9900 . ?
C4_11 C5_11 1.509(11) . ?
C4_11 H4A_11 0.9900 . ?
C4_11 H4B_11 0.9900 . ?
C5_11 H5A_11 0.9800 . ?
C5_11 H5B_11 0.9800 . ?
C5_11 H5C_11 0.9800 . ?
C1_9 C2_9 1.442(11) . ?
C1_9 H1A_9 0.9800 . ?
C1_9 H1B_9 0.9800 . ?
C1_9 H1C_9 0.9800 . ?
C2_9 C3_9 1.485(12) . ?
C2_9 H2A_9 0.9900 . ?
C2_9 H2B_9 0.9900 . ?
C3_9 C4_9 1.416(12) . ?
C3_9 H3A_9 0.9900 . ?
C3_9 H3B_9 0.9900 . ?
C4_9 C5_9 1.429(12) . ?
C4_9 H4A_9 0.9900 . ?
C4_9 H4B_9 0.9900 . ?
C5_9 H5A_9 0.9800 . ?
C5_9 H5B_9 0.9800 . ?
C5_9 H5C_9 0.9800 . ?
C1_12 C2_12 1.47(2) . ?
C1_12 H1A_12 0.9800 . ?
C1_12 H1B_12 0.9800 . ?
C1_12 H1C_12 0.9800 . ?
C2_12 C3_12 1.491(17) . ?
C2_12 H2A_12 0.9900 . ?
C2_12 H2B_12 0.9900 . ?
C3_12 C4_12 1.465(16) . ?
C3_12 H3A_12 0.9900 . ?
C3_12 H3B_12 0.9900 . ?
C4_12 C5_12 1.57(2) . ?
C4_12 H4A_12 0.9900 . ?
C4_12 H4B_12 0.9900 . ?
C5_12 H5A_12 0.9800 . ?
C5_12 H5B_12 0.9800 . ?
C5_12 H5C_12 0.9800 . ?
