#------------------------------------------------------------------------------
#$Date: 2025-07-06 17:40:43 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300653 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/42/1574268.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_1574268
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            'C99 H118 B Cl Ge2 O'
_chemical_formula_weight         1515.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2025-01-20 deposited with the CCDC.	2025-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                102.6310(10)
_cell_angle_beta                 112.2980(10)
_cell_angle_gamma                106.5770(10)
_cell_formula_units_Z            2
_cell_length_a                   15.9892(3)
_cell_length_b                   19.2578(3)
_cell_length_c                   20.5718(4)
_cell_measurement_reflns_used    9565
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.36
_cell_measurement_theta_min      2.27
_cell_volume                     5221.48(18)
_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-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_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  0.0335
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            281112
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.434
_diffrn_reflns_theta_min         1.954
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.964
_exptl_crystal_description       prism
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.660
_refine_diff_density_min         -2.192
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     984
_refine_ls_number_reflns         31410
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0487
_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)+(0.0661P)²+6.2475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1407
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25498
_reflns_number_total             31410
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc00881f2.cif
_cod_data_source_block           rk155_0m_a_sq
_cod_depositor_comments
'Adding full bibliography for 1574261--1574268.cif.'
_cod_original_cell_volume        5221.48(17)
_cod_database_code               1574268
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.58613(2) 0.51136(2) 0.27618(2) 0.01531(5) Uani 1 1 d . . . . .
Cl1 Cl 0.47516(4) 0.24161(3) 0.26086(2) 0.02236(9) Uani 1 1 d . . . . .
Ge2 Ge 0.38639(2) 0.24734(2) 0.15308(2) 0.01641(5) Uani 1 1 d . . . . .
O1 O 0.59212(10) 0.34971(7) 0.18562(7) 0.0177(2) Uani 1 1 d . . . . .
C2 C 0.73804(15) 0.59350(12) 0.51643(10) 0.0224(4) Uani 1 1 d . . . . .
H2 H 0.754920 0.568915 0.551845 0.027 Uiso 1 1 calc R U . . .
C3 C 0.55258(14) 0.28349(10) 0.12078(10) 0.0185(3) Uani 1 1 d . . . . .
C4 C 0.69590(14) 0.54998(11) 0.43918(10) 0.0180(3) Uani 1 1 d . . . . .
C5 C 0.75560(15) 0.67152(12) 0.54223(10) 0.0243(4) Uani 1 1 d . . . . .
H5 H 0.780902 0.699820 0.594431 0.029 Uiso 1 1 calc R U . . .
C6 C 0.66832(14) 0.58480(10) 0.38467(9) 0.0173(3) Uani 1 1 d . . . . .
C7 C 0.66103(13) 0.48874(10) 0.22411(9) 0.0173(3) Uani 1 1 d . . . . .
C8 C 0.65853(13) 0.41677(10) 0.18827(10) 0.0176(3) Uani 1 1 d . . . . .
C9 C 0.63307(15) 0.41249(11) 0.43722(10) 0.0217(3) Uani 1 1 d . . . . .
C10 C 0.73550(16) 0.70714(11) 0.49039(11) 0.0240(4) Uani 1 1 d . . . . .
H10 H 0.750939 0.761369 0.508019 0.029 Uiso 1 1 calc R U . . .
C11 C 0.46676(18) 0.15708(12) -0.01185(12) 0.0282(4) Uani 1 1 d . . . . .
H11 H 0.436217 0.114614 -0.058540 0.034 Uiso 1 1 calc R U . . .
C12 C 0.45640(14) 0.23035(11) 0.09504(10) 0.0195(3) Uani 1 1 d . . . . .
C13 C 0.69420(14) 0.46955(11) 0.42271(10) 0.0189(3) Uani 1 1 d . . . . .
C14 C 0.48147(14) 0.53807(11) 0.20849(10) 0.0189(3) Uani 1 1 d . . . . .
C15 C 0.72117(15) 0.55461(11) 0.21943(11) 0.0224(4) Uani 1 1 d . . . . .
H15 H 0.722973 0.604143 0.241559 0.027 Uiso 1 1 calc R U . . .
C16 C 0.44629(16) 0.52851(12) 0.09495(11) 0.0243(4) Uani 1 1 d . . . . .
C17 C 0.60938(15) 0.27297(11) 0.08485(11) 0.0213(3) Uani 1 1 d . . . . .
C18 C 0.68794(16) 0.72155(11) 0.37000(11) 0.0234(4) Uani 1 1 d . . . . .
C19 C 0.46910(14) 0.42459(10) 0.26425(10) 0.0182(3) Uani 1 1 d . . . . .
H19 H 0.486525 0.400037 0.302753 0.022 Uiso 1 1 calc R U . . .
C20 C 0.41237(15) 0.47365(11) 0.27515(10) 0.0215(3) Uani 1 1 d . . . . .
H20 H 0.374392 0.464272 0.300816 0.026 Uiso 1 1 calc R U . . .
C21 C 0.76724(15) 0.45604(12) 0.40577(10) 0.0226(4) Uani 1 1 d . . . . .
C22 C 0.50006(19) 0.67696(14) 0.09793(13) 0.0325(5) Uani 1 1 d . . . . .
H22 H 0.517725 0.728233 0.097406 0.039 Uiso 1 1 calc R U . . .
C23 C 0.4580(2) 0.61405(14) 0.03000(13) 0.0342(5) Uani 1 1 d . . . . .
H23 H 0.448493 0.623854 -0.015018 0.041 Uiso 1 1 calc R U . . .
C24 C 0.51721(18) 0.66733(12) 0.16676(12) 0.0277(4) Uani 1 1 d . . . . .
H24 H 0.546396 0.710355 0.212819 0.033 Uiso 1 1 calc R U . . .
C25 C 0.64337(17) 0.34219(12) 0.43093(11) 0.0263(4) Uani 1 1 d . . . . .
H25 H 0.602677 0.304086 0.441064 0.032 Uiso 1 1 calc R U . . .
C26 C 0.71868(15) 0.41020(11) 0.15455(11) 0.0213(3) Uani 1 1 d . . . . .
C27 C 0.56403(17) 0.20908(11) 0.01747(12) 0.0252(4) Uani 1 1 d . . . . .
H27 H 0.600317 0.201065 -0.008721 0.030 Uiso 1 1 calc R U . . .
C28 C 0.69294(15) 0.66609(11) 0.41231(10) 0.0205(3) Uani 1 1 d . . . . .
C29 C 0.48903(16) 0.59149(12) 0.16336(11) 0.0227(4) Uani 1 1 d . . . . .
C30 C 0.43396(14) 0.47100(11) 0.13107(10) 0.0202(3) Uani 1 1 d . . . . .
C31 C 0.41387(16) 0.16711(12) 0.02714(11) 0.0255(4) Uani 1 1 d . . . . .
H31 H 0.347802 0.130441 0.007350 0.031 Uiso 1 1 calc R U . . .
C32 C 0.41787(15) 0.53051(12) 0.24727(11) 0.0230(4) Uani 1 1 d . . . . .
H32 H 0.384382 0.563457 0.251585 0.028 Uiso 1 1 calc R U . . .
C33 C 0.77788(15) 0.47734(12) 0.15213(11) 0.0251(4) Uani 1 1 d . . . . .
H33 H 0.818602 0.473975 0.128926 0.030 Uiso 1 1 calc R U . . .
C34 C 0.26041(14) 0.15220(12) 0.09510(11) 0.0241(4) Uani 1 1 d . . . . .
C35 C 0.5948(2) 0.43834(15) 0.54627(13) 0.0393(6) Uani 1 1 d . . . . .
H35A H 0.545931 0.446963 0.560907 0.059 Uiso 1 1 calc R U . . .
H35B H 0.658302 0.483820 0.576938 0.059 Uiso 1 1 calc R U . . .
H35C H 0.603236 0.392004 0.554503 0.059 Uiso 1 1 calc R U . . .
C36 C 0.84632(16) 0.52187(14) 0.40446(12) 0.0275(4) Uani 1 1 d . . . . .
H36 H 0.814330 0.554891 0.382867 0.033 Uiso 1 1 calc R U . . .
C37 C 0.77827(16) 0.54912(12) 0.18312(12) 0.0267(4) Uani 1 1 d . . . . .
H37 H 0.817249 0.594284 0.179608 0.032 Uiso 1 1 calc R U . . .
C38 C 0.39926(15) 0.39390(11) 0.11442(10) 0.0216(3) Uani 1 1 d . . . . .
H38 H 0.365774 0.358230 0.063605 0.026 Uiso 1 1 calc R U . . .
C39 C 0.42952(18) 0.53717(13) 0.02658(11) 0.0303(4) Uani 1 1 d . . . . .
H39 H 0.400758 0.493970 -0.019258 0.036 Uiso 1 1 calc R U . . .
C40 C 0.29775(18) 0.07899(12) 0.23364(14) 0.0317(5) Uani 1 1 d . . . . .
C41 C 0.53372(18) 0.72537(12) 0.38021(12) 0.0278(4) Uani 1 1 d . . . . .
H41 H 0.525238 0.672196 0.381266 0.033 Uiso 1 1 calc R U . . .
C42 C 0.55869(16) 0.42614(12) 0.46208(11) 0.0256(4) Uani 1 1 d . . . . .
H42 H 0.552474 0.474584 0.455227 0.031 Uiso 1 1 calc R U . . .
C43 C 0.21137(19) 0.09930(15) 0.23181(14) 0.0357(5) Uani 1 1 d . . . . .
H43 H 0.186997 0.115906 0.187909 0.043 Uiso 1 1 calc R U . . .
C44 C 0.85270(17) 0.72853(13) 0.37341(13) 0.0306(4) Uani 1 1 d . . . . .
H44 H 0.826566 0.672275 0.366731 0.037 Uiso 1 1 calc R U . . .
C45 C 0.71698(16) 0.32969(12) 0.12363(12) 0.0260(4) Uani 1 1 d . . . . .
C46 C 0.71076(18) 0.32591(13) 0.41047(12) 0.0291(4) Uani 1 1 d . . . . .
C47 C 0.89271(18) 0.49485(17) 0.35655(13) 0.0360(5) Uani 1 1 d . . . . .
H47A H 0.840210 0.458425 0.306008 0.054 Uiso 1 1 calc R U . . .
H47B H 0.932838 0.468764 0.380594 0.054 Uiso 1 1 calc R U . . .
H47C H 0.934788 0.540056 0.352367 0.054 Uiso 1 1 calc R U . . .
C48 C 0.5553(2) 0.77799(15) 0.45769(15) 0.0383(5) Uani 1 1 d . . . . .
H48A H 0.568345 0.831345 0.459066 0.057 Uiso 1 1 calc R U . . .
H48B H 0.613280 0.777633 0.497472 0.057 Uiso 1 1 calc R U . . .
H48C H 0.497874 0.758539 0.465925 0.057 Uiso 1 1 calc R U . . .
C49 C 0.35729(19) 0.06787(13) 0.29662(14) 0.0355(5) Uani 1 1 d . . . . .
H49 H 0.343999 0.074194 0.338303 0.043 Uiso 1 1 calc R U . . .
C50 C 0.7729(2) 0.81690(13) 0.33173(13) 0.0344(5) Uani 1 1 d . . . . .
H50 H 0.824147 0.836799 0.319405 0.041 Uiso 1 1 calc R U . . .
C51 C 0.61877(18) 0.75526(11) 0.36303(11) 0.0267(4) Uani 1 1 d . . . . .
C52 C 0.45534(17) 0.35930(13) 0.41708(13) 0.0314(4) Uani 1 1 d . . . . .
H52A H 0.430232 0.350274 0.363144 0.047 Uiso 1 1 calc R U . . .
H52B H 0.410537 0.373048 0.433956 0.047 Uiso 1 1 calc R U . . .
H52C H 0.459151 0.311833 0.425370 0.047 Uiso 1 1 calc R U . . .
C53 C 0.77261(17) 0.38364(13) 0.39871(12) 0.0283(4) Uani 1 1 d . . . . .
H53 H 0.819958 0.373536 0.385469 0.034 Uiso 1 1 calc R U . . .
C54 C 0.31729(17) 0.06924(11) 0.17189(13) 0.0302(4) Uani 1 1 d . . . . .
C55 C 0.92812(19) 0.57325(16) 0.48526(15) 0.0412(5) Uani 1 1 d . . . . .
H55A H 0.978343 0.615607 0.484082 0.062 Uiso 1 1 calc R U . . .
H55B H 0.958809 0.541773 0.508797 0.062 Uiso 1 1 calc R U . . .
H55C H 0.899570 0.595254 0.514619 0.062 Uiso 1 1 calc R U . . .
C56 C 0.3938(2) 0.04535(12) 0.17360(15) 0.0351(5) Uani 1 1 d . . . . .
C57 C 0.5024(2) 0.03691(16) 0.36919(16) 0.0427(6) Uani 1 1 d . . . . .
H57 H 0.569162 0.051914 0.371819 0.051 Uiso 1 1 calc R U . . .
C58 C 0.6305(2) 0.82040(12) 0.34174(13) 0.0330(5) Uani 1 1 d . . . . .
H58 H 0.585109 0.844054 0.338384 0.040 Uiso 1 1 calc R U . . .
C59 C 0.25138(16) 0.07964(12) 0.10342(12) 0.0288(4) Uani 1 1 d . . . . .
C60 C 0.76740(18) 0.75356(12) 0.35572(12) 0.0277(4) Uani 1 1 d . . . . .
C61 C 0.77455(18) 0.30853(15) 0.18975(15) 0.0369(5) Uani 1 1 d . . . . .
H61A H 0.769212 0.255394 0.170182 0.055 Uiso 1 1 calc R U . . .
H61B H 0.746741 0.311661 0.224784 0.055 Uiso 1 1 calc R U . . .
H61C H 0.844362 0.345073 0.216368 0.055 Uiso 1 1 calc R U . . .
C62 C 0.18236(16) 0.15408(15) 0.03396(11) 0.0315(5) Uani 1 1 d . . . . .
C63 C 0.7630(2) 0.32650(15) 0.07023(16) 0.0400(6) Uani 1 1 d . . . . .
H63A H 0.759285 0.273845 0.050974 0.060 Uiso 1 1 calc R U . . .
H63B H 0.832478 0.363896 0.097852 0.060 Uiso 1 1 calc R U . . .
H63C H 0.726697 0.339728 0.027831 0.060 Uiso 1 1 calc R U . . .
C64 C 0.9005(2) 0.73719(14) 0.32164(15) 0.0373(5) Uani 1 1 d . . . . .
H64A H 0.848483 0.717395 0.269135 0.056 Uiso 1 1 calc R U . . .
H64B H 0.941475 0.707387 0.326093 0.056 Uiso 1 1 calc R U . . .
H64C H 0.941809 0.792322 0.336702 0.056 Uiso 1 1 calc R U . . .
C65 C 0.7149(2) 0.24632(15) 0.40237(16) 0.0400(5) Uani 1 1 d . . . . .
H65A H 0.661112 0.215312 0.411113 0.048 Uiso 0.505(6) 1 calc R U P A 1
H65B H 0.646082 0.205979 0.380394 0.048 Uiso 0.495(6) 1 calc R U P A 2
C66 C 0.4358(2) 0.04778(13) 0.30079(15) 0.0371(5) Uani 1 1 d . . . . .
C67 C 0.7069(2) 0.85137(13) 0.32536(14) 0.0374(6) Uani 1 1 d . . . . .
C68 C 0.10192(18) 0.08460(18) -0.02013(13) 0.0445(7) Uani 1 1 d . . . . .
H68 H 0.049736 0.086391 -0.061066 0.053 Uiso 1 1 calc R U . . .
B1 B 0.41552(15) 0.36526(12) 0.18029(11) 0.0177(3) Uani 1 1 d . . . . .
C70 C 0.09751(19) 0.01367(17) -0.01472(15) 0.0500(8) Uani 1 1 d . . . . .
H70 H 0.044677 -0.033273 -0.053299 0.060 Uiso 1 1 calc R U . . .
C71 C 0.4509(2) 0.03550(13) 0.23766(16) 0.0387(5) Uani 1 1 d . . . . .
H71 H 0.502489 0.019789 0.238752 0.046 Uiso 1 1 calc R U . . .
C72 C 0.4357(2) 0.71891(18) 0.31986(18) 0.0492(6) Uani 1 1 d . . . . .
H72A H 0.426688 0.693327 0.269486 0.074 Uiso 1 1 calc R U . . .
H72B H 0.437081 0.771161 0.325555 0.074 Uiso 1 1 calc R U . . .
H72C H 0.380703 0.688113 0.326019 0.074 Uiso 1 1 calc R U . . .
C73 C 0.4648(3) -0.04963(17) 0.36073(19) 0.0534(7) Uani 1 1 d . . . . .
H73A H 0.398468 -0.066665 0.356574 0.080 Uiso 1 1 calc R U . . .
H73B H 0.510018 -0.055549 0.405095 0.080 Uiso 1 1 calc R U . . .
H73C H 0.462127 -0.081511 0.315163 0.080 Uiso 1 1 calc R U . . .
C74 C 0.18176(19) 0.24724(19) -0.03606(13) 0.0455(7) Uani 1 1 d . . . . .
C75 C 0.17623(16) 0.22829(16) 0.02501(12) 0.0357(5) Uani 1 1 d . . . . .
C76 C 0.1263(2) 0.02667(18) 0.21877(17) 0.0501(7) Uani 1 1 d . . . . .
H76A H 0.069560 0.039142 0.214373 0.075 Uiso 1 1 calc R U . . .
H76B H 0.148001 0.009622 0.261491 0.075 Uiso 1 1 calc R U . . .
H76C H 0.106969 -0.015160 0.172113 0.075 Uiso 1 1 calc R U . . .
C77 C 0.9336(2) 0.77506(18) 0.45580(15) 0.0466(6) Uani 1 1 d . . . . .
H77A H 0.987509 0.757484 0.466124 0.070 Uiso 1 1 calc R U . . .
H77B H 0.905616 0.766724 0.489765 0.070 Uiso 1 1 calc R U . . .
H77C H 0.959442 0.830652 0.464069 0.070 Uiso 1 1 calc R U . . .
C78 C 0.7185(3) 0.92216(15) 0.30177(17) 0.0485(7) Uani 1 1 d . . . . .
H78 H 0.772222 0.930077 0.286858 0.058 Uiso 1 1 calc R U . . .
C79 C 0.1309(2) 0.2496(2) 0.13238(17) 0.0474(7) Uani 1 1 d . . . . .
H79 H 0.147937 0.203851 0.134982 0.057 Uiso 1 1 calc R U . . .
C80 C 0.1968(2) 0.1954(2) -0.09476(14) 0.0550(8) Uani 1 1 d . . . . .
H80 H 0.210876 0.153471 -0.077327 0.066 Uiso 1 1 calc R U . . .
C81 C 0.5158(3) 0.0875(2) 0.44363(18) 0.0569(8) Uani 1 1 d . . . . .
H81A H 0.538508 0.142177 0.448462 0.085 Uiso 1 1 calc R U . . .
H81B H 0.564987 0.081473 0.485712 0.085 Uiso 1 1 calc R U . . .
H81C H 0.452480 0.071276 0.444616 0.085 Uiso 1 1 calc R U . . .
C82 C 0.4140(2) 0.02957(15) 0.10628(19) 0.0456(7) Uani 1 1 d . . . . .
H82 H 0.375270 0.049513 0.069924 0.055 Uiso 1 1 calc R U . . .
C83 C 0.2842(3) 0.2415(2) -0.10406(16) 0.0589(9) Uani 1 1 d . . . . .
H83A H 0.291434 0.206600 -0.142083 0.088 Uiso 1 1 calc R U . . .
H83B H 0.344950 0.263981 -0.055658 0.088 Uiso 1 1 calc R U . . .
H83C H 0.272046 0.283408 -0.120394 0.088 Uiso 1 1 calc R U . . .
C84 C 0.1719(2) 0.3148(2) -0.04379(17) 0.0581(8) Uani 1 1 d . . . . .
H84 H 0.175068 0.327074 -0.085342 0.070 Uiso 1 1 calc R U . . .
C85 C 0.17051(19) 0.01120(14) 0.04727(15) 0.0423(6) Uani 1 1 d . . . . .
H85 H 0.165768 -0.037625 0.051868 0.051 Uiso 1 1 calc R U . . .
C86 C 0.15487(18) 0.27510(19) 0.07361(15) 0.0421(6) Uani 1 1 d . . . . .
C87 C 0.2406(2) 0.16571(18) 0.3028(2) 0.0572(9) Uani 1 1 d . . . . .
H87A H 0.294410 0.211870 0.310065 0.086 Uiso 1 1 calc R U . . .
H87B H 0.262790 0.150257 0.346532 0.086 Uiso 1 1 calc R U . . .
H87C H 0.183366 0.177840 0.297441 0.086 Uiso 1 1 calc R U . . .
C88 C 0.6247(3) 0.90966(19) 0.23377(19) 0.0598(9) Uani 1 1 d . . . . .
H88A H 0.636193 0.955470 0.219483 0.090 Uiso 1 1 calc R U . . .
H88B H 0.570620 0.901931 0.246785 0.090 Uiso 1 1 calc R U . . .
H88C H 0.606832 0.863539 0.191308 0.090 Uiso 1 1 calc R U . . .
C90 C 0.3761(4) -0.05917(18) 0.0656(2) 0.0737(13) Uani 1 1 d . . . . .
H90A H 0.305526 -0.084377 0.050365 0.110 Uiso 1 1 calc R U . . .
H90B H 0.413073 -0.080330 0.099939 0.110 Uiso 1 1 calc R U . . .
H90C H 0.385769 -0.069088 0.020729 0.110 Uiso 1 1 calc R U . . .
C91 C 0.0194(3) 0.2220(3) 0.1068(2) 0.0818(14) Uani 1 1 d . . . . .
H91A H -0.017960 0.184136 0.054712 0.123 Uiso 1 1 calc R U . . .
H91B H 0.001506 0.266761 0.109323 0.123 Uiso 1 1 calc R U . . .
H91C H 0.003507 0.197433 0.140046 0.123 Uiso 1 1 calc R U . . .
C92 C 0.7515(4) 0.99576(16) 0.3689(2) 0.0700(12) Uani 1 1 d . . . . .
H92A H 0.761690 1.040976 0.353664 0.105 Uiso 1 1 calc R U . . .
H92B H 0.813634 1.003670 0.410910 0.105 Uiso 1 1 calc R U . . .
H92C H 0.700384 0.989604 0.385016 0.105 Uiso 1 1 calc R U . . .
C93 C 0.1021(3) 0.1564(3) -0.17223(17) 0.0870(16) Uani 1 1 d . . . . .
H93A H 0.113544 0.124255 -0.209232 0.130 Uiso 1 1 calc R U . . .
H93B H 0.085585 0.196718 -0.189219 0.130 Uiso 1 1 calc R U . . .
H93C H 0.047163 0.123516 -0.167325 0.130 Uiso 1 1 calc R U . . .
C94 C 0.5230(3) 0.0711(2) 0.1280(2) 0.0624(10) Uani 1 1 d . . . . .
H94A H 0.530900 0.061933 0.082324 0.094 Uiso 1 1 calc R U . . .
H94B H 0.562492 0.050744 0.161750 0.094 Uiso 1 1 calc R U . . .
H94C H 0.545628 0.127154 0.153914 0.094 Uiso 1 1 calc R U . . .
C95 C 0.1476(2) 0.3435(2) 0.0641(2) 0.0563(8) Uani 1 1 d . . . . .
H95 H 0.135374 0.375983 0.098212 0.068 Uiso 1 1 calc R U . . .
C96 C 0.1577(2) 0.3654(2) 0.0065(2) 0.0628(9) Uani 1 1 d . . . . .
C97 C 0.1880(3) 0.3100(3) 0.20989(19) 0.0757(13) Uani 1 1 d . . . . .
H97A H 0.177073 0.357371 0.208699 0.114 Uiso 1 1 calc R U . . .
H97B H 0.258651 0.321909 0.228737 0.114 Uiso 1 1 calc R U . . .
H97C H 0.165898 0.290584 0.243356 0.114 Uiso 1 1 calc R U . . .
C200 C 0.6955(5) 0.2010(3) 0.3253(3) 0.0446(15) Uani 0.505(6) 1 d . U P A 1
H20A H 0.631810 0.195807 0.287396 0.067 Uiso 0.505(6) 1 calc R U P A 1
H20B H 0.693698 0.149154 0.322696 0.067 Uiso 0.505(6) 1 calc R U P A 1
H20C H 0.748393 0.228456 0.315290 0.067 Uiso 0.505(6) 1 calc R U P A 1
C201 C 0.8108(6) 0.2504(4) 0.4600(4) 0.0534(7) Uani 0.505(6) 1 d . U P A 1
H20D H 0.809401 0.197821 0.450952 0.080 Uiso 0.505(6) 1 calc R U P A 1
H20E H 0.819102 0.272411 0.510894 0.080 Uiso 0.505(6) 1 calc R U P A 1
H20F H 0.866179 0.283474 0.455750 0.080 Uiso 0.505(6) 1 calc R U P A 1
C202 C 0.7588(5) 0.2242(4) 0.3524(3) 0.0412(5) Uani 0.495(6) 1 d . U P A 2
H20G H 0.722480 0.226932 0.303192 0.062 Uiso 0.495(6) 1 calc R U P A 2
H20H H 0.754002 0.170945 0.345485 0.062 Uiso 0.495(6) 1 calc R U P A 2
H20I H 0.828488 0.260232 0.376011 0.062 Uiso 0.495(6) 1 calc R U P A 2
C203 C 0.7768(4) 0.2487(3) 0.4824(3) 0.0381(13) Uani 0.495(6) 1 d . U P A 2
H20J H 0.781951 0.198659 0.478571 0.057 Uiso 0.495(6) 1 calc R U P A 2
H20K H 0.744461 0.258623 0.513252 0.057 Uiso 0.495(6) 1 calc R U P A 2
H20L H 0.843204 0.290476 0.505898 0.057 Uiso 0.495(6) 1 calc R U P A 2
C1_1 C 0.1978(3) 0.5116(3) 0.0668(3) 0.0612(12) Uani 0.760(5) 1 d D U P B 1
H1A_1 H 0.194876 0.557053 0.053682 0.092 Uiso 0.760(5) 1 calc R U P B 1
H1B_1 H 0.267068 0.521396 0.097940 0.092 Uiso 0.760(5) 1 calc R U P B 1
H1C_1 H 0.161284 0.501987 0.095187 0.092 Uiso 0.760(5) 1 calc R U P B 1
C2_1 C 0.1541(5) 0.4442(4) -0.0013(4) 0.081(2) Uani 0.760(5) 1 d D U P B 1
H2_1 H 0.200011 0.458815 -0.022992 0.097 Uiso 0.760(5) 1 calc R U P B 1
C3_1 C 0.0564(3) 0.4262(3) -0.0649(3) 0.0492(6) Uani 0.760(5) 1 d D U P B 1
H3A_1 H 0.059734 0.470986 -0.080579 0.074 Uiso 0.760(5) 1 calc R U P B 1
H3B_1 H 0.005665 0.414956 -0.048464 0.074 Uiso 0.760(5) 1 calc R U P B 1
H3C_1 H 0.039516 0.380627 -0.107580 0.074 Uiso 0.760(5) 1 calc R U P B 1
C1_2 C 0.1093(9) 0.4628(6) 0.0477(6) 0.0383(5) Uani 0.240(5) 1 d D U P B 2
H1A_2 H 0.059249 0.481957 0.024627 0.057 Uiso 0.240(5) 1 calc R U P B 2
H1B_2 H 0.171195 0.506959 0.086199 0.057 Uiso 0.240(5) 1 calc R U P B 2
H1C_2 H 0.085931 0.427949 0.071213 0.057 Uiso 0.240(5) 1 calc R U P B 2
C2_2 C 0.1272(16) 0.4189(13) -0.0122(8) 0.076(7) Uani 0.240(5) 1 d D U P B 2
H2G_2 H 0.186272 0.458374 -0.009272 0.091 Uiso 0.240(5) 1 calc R U P B 2
C3_2 C 0.0458(8) 0.3950(7) -0.0919(6) 0.0373(5) Uani 0.240(5) 1 d D U P B 2
H3A_2 H 0.047531 0.351758 -0.126112 0.056 Uiso 0.240(5) 1 calc R U P B 2
H3B_2 H 0.056048 0.439381 -0.108421 0.056 Uiso 0.240(5) 1 calc R U P B 2
H3C_2 H -0.018599 0.378513 -0.092759 0.056 Uiso 0.240(5) 1 calc R U P B 2
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'
B B 0.0013 0.0007 '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'
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
C7 Ge1 C14 107.43(7) . . ?
C7 Ge1 C6 115.39(7) . . ?
C14 Ge1 C6 116.55(7) . . ?
C7 Ge1 C19 120.10(7) . . ?
C14 Ge1 C19 83.40(8) . . ?
C6 Ge1 C19 110.12(7) . . ?
C12 Ge2 C34 101.91(8) . . ?
C12 Ge2 B1 103.70(8) . . ?
C34 Ge2 B1 131.91(8) . . ?
C12 Ge2 Cl1 103.87(6) . . ?
C34 Ge2 Cl1 109.22(6) . . ?
B1 Ge2 Cl1 103.18(6) . . ?
C8 O1 C3 115.15(13) . . ?
C5 C2 C4 121.43(17) . . ?
C5 C2 H2 119.3 . . ?
C4 C2 H2 119.3 . . ?
C12 C3 C17 122.90(17) . . ?
C12 C3 O1 117.08(15) . . ?
C17 C3 O1 120.02(17) . . ?
C2 C4 C6 120.61(17) . . ?
C2 C4 C13 113.75(15) . . ?
C6 C4 C13 125.32(15) . . ?
C10 C5 C2 118.39(17) . . ?
C10 C5 H5 120.8 . . ?
C2 C5 H5 120.8 . . ?
C28 C6 C4 117.19(16) . . ?
C28 C6 Ge1 126.47(13) . . ?
C4 C6 Ge1 116.04(13) . . ?
C8 C7 C15 116.82(16) . . ?
C8 C7 Ge1 129.26(13) . . ?
C15 C7 Ge1 113.82(13) . . ?
O1 C8 C26 119.53(16) . . ?
O1 C8 C7 117.94(15) . . ?
C26 C8 C7 122.52(17) . . ?
C25 C9 C13 118.87(18) . . ?
C25 C9 C42 118.69(18) . . ?
C13 C9 C42 122.41(17) . . ?
C5 C10 C28 122.33(18) . . ?
C5 C10 H10 118.8 . . ?
C28 C10 H10 118.8 . . ?
C27 C11 C31 119.97(18) . . ?
C27 C11 H11 120.0 . . ?
C31 C11 H11 120.0 . . ?
C3 C12 C31 117.28(17) . . ?
C3 C12 Ge2 119.61(13) . . ?
C31 C12 Ge2 123.10(15) . . ?
C21 C13 C9 119.82(17) . . ?
C21 C13 C4 118.52(17) . . ?
C9 C13 C4 120.66(16) . . ?
C32 C14 C29 124.49(15) . . ?
C32 C14 C30 113.34(16) . . ?
C29 C14 C30 84.54(13) . . ?
C32 C14 Ge1 98.17(11) . . ?
C29 C14 Ge1 129.94(14) . . ?
C30 C14 Ge1 102.85(11) . . ?
C37 C15 C7 121.62(18) . . ?
C37 C15 H15 119.2 . . ?
C7 C15 H15 119.2 . . ?
C39 C16 C29 123.40(19) . . ?
C39 C16 C30 144.03(19) . . ?
C29 C16 C30 92.55(15) . . ?
C27 C17 C3 117.65(18) . . ?
C27 C17 C45 124.55(17) . . ?
C3 C17 C45 117.74(17) . . ?
C51 C18 C60 119.97(18) . . ?
C51 C18 C28 119.17(17) . . ?
C60 C18 C28 118.87(19) . . ?
C20 C19 B1 111.11(15) . . ?
C20 C19 Ge1 96.43(12) . . ?
B1 C19 Ge1 106.88(12) . . ?
C20 C19 H19 113.7 . . ?
B1 C19 H19 113.7 . . ?
Ge1 C19 H19 113.7 . . ?
C32 C20 C19 117.64(17) . . ?
C32 C20 H20 121.2 . . ?
C19 C20 H20 121.2 . . ?
C53 C21 C13 118.56(19) . . ?
C53 C21 C36 120.34(18) . . ?
C13 C21 C36 120.71(17) . . ?
C23 C22 C24 122.5(2) . . ?
C23 C22 H22 118.7 . . ?
C24 C22 H22 118.7 . . ?
C39 C23 C22 121.72(19) . . ?
C39 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C29 C24 C22 115.71(19) . . ?
C29 C24 H24 122.1 . . ?
C22 C24 H24 122.1 . . ?
C46 C25 C9 122.4(2) . . ?
C46 C25 H25 118.8 . . ?
C9 C25 H25 118.8 . . ?
C33 C26 C8 118.29(17) . . ?
C33 C26 C45 123.64(17) . . ?
C8 C26 C45 118.06(17) . . ?
C11 C27 C17 120.93(18) . . ?
C11 C27 H27 119.5 . . ?
C17 C27 H27 119.5 . . ?
C10 C28 C6 119.75(17) . . ?
C10 C28 C18 110.52(16) . . ?
C6 C28 C18 129.55(16) . . ?
C24 C29 C16 121.52(17) . . ?
C24 C29 C14 145.48(18) . . ?
C16 C29 C14 92.99(15) . . ?
C38 C30 C16 140.94(17) . . ?
C38 C30 C14 129.14(16) . . ?
C16 C30 C14 89.92(14) . . ?
C11 C31 C12 121.08(19) . . ?
C11 C31 H31 119.5 . . ?
C12 C31 H31 119.5 . . ?
C20 C32 C14 114.65(16) . . ?
C20 C32 H32 122.7 . . ?
C14 C32 H32 122.7 . . ?
C37 C33 C26 120.92(18) . . ?
C37 C33 H33 119.5 . . ?
C26 C33 H33 119.5 . . ?
C62 C34 C59 118.48(19) . . ?
C62 C34 Ge2 117.48(16) . . ?
C59 C34 Ge2 123.06(16) . . ?
C42 C35 H35A 109.5 . . ?
C42 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C42 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C21 C36 C47 114.64(19) . . ?
C21 C36 C55 109.85(18) . . ?
C47 C36 C55 109.29(18) . . ?
C21 C36 H36 107.6 . . ?
C47 C36 H36 107.6 . . ?
C55 C36 H36 107.6 . . ?
C33 C37 C15 119.62(18) . . ?
C33 C37 H37 120.2 . . ?
C15 C37 H37 120.2 . . ?
C30 C38 B1 117.60(16) . . ?
C30 C38 H38 121.2 . . ?
B1 C38 H38 121.2 . . ?
C16 C39 C23 115.09(19) . . ?
C16 C39 H39 122.5 . . ?
C23 C39 H39 122.5 . . ?
C49 C40 C54 118.7(2) . . ?
C49 C40 C43 119.9(2) . . ?
C54 C40 C43 121.4(2) . . ?
C51 C41 C72 112.2(2) . . ?
C51 C41 C48 111.58(19) . . ?
C72 C41 C48 108.5(2) . . ?
C51 C41 H41 108.1 . . ?
C72 C41 H41 108.1 . . ?
C48 C41 H41 108.1 . . ?
C9 C42 C52 113.73(17) . . ?
C9 C42 C35 110.96(19) . . ?
C52 C42 C35 107.60(18) . . ?
C9 C42 H42 108.1 . . ?
C52 C42 H42 108.1 . . ?
C35 C42 H42 108.1 . . ?
C87 C43 C40 113.0(2) . . ?
C87 C43 C76 110.3(2) . . ?
C40 C43 C76 109.8(2) . . ?
C87 C43 H43 107.8 . . ?
C40 C43 H43 107.8 . . ?
C76 C43 H43 107.8 . . ?
C60 C44 C77 110.9(2) . . ?
C60 C44 C64 113.6(2) . . ?
C77 C44 C64 108.4(2) . . ?
C60 C44 H44 107.9 . . ?
C77 C44 H44 107.9 . . ?
C64 C44 H44 107.9 . . ?
C17 C45 C26 105.84(15) . . ?
C17 C45 C63 112.50(18) . . ?
C26 C45 C63 112.09(18) . . ?
C17 C45 C61 107.91(18) . . ?
C26 C45 C61 109.51(18) . . ?
C63 C45 C61 108.87(19) . . ?
C25 C46 C53 118.07(19) . . ?
C25 C46 C65 119.0(2) . . ?
C53 C46 C65 122.9(2) . . ?
C36 C47 H47A 109.5 . . ?
C36 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C36 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C41 C48 H48A 109.5 . . ?
C41 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C41 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C40 C49 C66 122.3(2) . . ?
C40 C49 H49 118.8 . . ?
C66 C49 H49 118.8 . . ?
C67 C50 C60 122.6(2) . . ?
C67 C50 H50 118.7 . . ?
C60 C50 H50 118.7 . . ?
C58 C51 C18 118.9(2) . . ?
C58 C51 C41 118.46(19) . . ?
C18 C51 C41 122.56(17) . . ?
C42 C52 H52A 109.5 . . ?
C42 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C42 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C46 C53 C21 122.17(19) . . ?
C46 C53 H53 118.9 . . ?
C21 C53 H53 118.9 . . ?
C40 C54 C56 119.8(2) . . ?
C40 C54 C59 118.4(2) . . ?
C56 C54 C59 121.6(2) . . ?
C36 C55 H55A 109.5 . . ?
C36 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C36 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C71 C56 C54 119.1(2) . . ?
C71 C56 C82 119.2(2) . . ?
C54 C56 C82 121.8(2) . . ?
C66 C57 C81 114.0(2) . . ?
C66 C57 C73 110.8(2) . . ?
C81 C57 C73 109.6(3) . . ?
C66 C57 H57 107.4 . . ?
C81 C57 H57 107.4 . . ?
C73 C57 H57 107.4 . . ?
C67 C58 C51 121.8(2) . . ?
C67 C58 H58 119.1 . . ?
C51 C58 H58 119.1 . . ?
C85 C59 C34 119.4(2) . . ?
C85 C59 C54 115.1(2) . . ?
C34 C59 C54 125.22(18) . . ?
C50 C60 C18 118.4(2) . . ?
C50 C60 C44 118.5(2) . . ?
C18 C60 C44 122.78(18) . . ?
C45 C61 H61A 109.5 . . ?
C45 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C45 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C68 C62 C34 120.1(3) . . ?
C68 C62 C75 116.2(2) . . ?
C34 C62 C75 123.57(19) . . ?
C45 C63 H63A 109.5 . . ?
C45 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C45 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C44 C64 H64A 109.5 . . ?
C44 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C44 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C200 C65 C201 108.6(4) . . ?
C200 C65 C46 113.7(3) . . ?
C202 C65 C46 113.0(3) . . ?
C201 C65 C46 113.6(3) . . ?
C202 C65 C203 110.0(4) . . ?
C46 C65 C203 107.9(3) . . ?
C200 C65 H65A 106.8 . . ?
C201 C65 H65A 106.8 . . ?
C46 C65 H65A 106.8 . . ?
C202 C65 H65B 108.6 . . ?
C46 C65 H65B 108.6 . . ?
C203 C65 H65B 108.6 . . ?
C71 C66 C49 117.7(3) . . ?
C71 C66 C57 119.2(2) . . ?
C49 C66 C57 123.1(2) . . ?
C50 C67 C58 118.2(2) . . ?
C50 C67 C78 120.5(2) . . ?
C58 C67 C78 121.3(2) . . ?
C70 C68 C62 120.9(3) . . ?
C70 C68 H68 119.6 . . ?
C62 C68 H68 119.6 . . ?
C38 B1 C19 120.98(16) . . ?
C38 B1 Ge2 115.40(13) . . ?
C19 B1 Ge2 122.68(13) . . ?
C68 C70 C85 119.7(2) . . ?
C68 C70 H70 120.2 . . ?
C85 C70 H70 120.2 . . ?
C56 C71 C66 122.3(2) . . ?
C56 C71 H71 118.8 . . ?
C66 C71 H71 118.8 . . ?
C41 C72 H72A 109.5 . . ?
C41 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C41 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C57 C73 H73A 109.5 . . ?
C57 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C57 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C84 C74 C75 118.8(3) . . ?
C84 C74 C80 118.9(3) . . ?
C75 C74 C80 122.3(3) . . ?
C86 C75 C74 119.5(3) . . ?
C86 C75 C62 119.5(2) . . ?
C74 C75 C62 120.7(2) . . ?
C43 C76 H76A 109.5 . . ?
C43 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C43 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C44 C77 H77A 109.5 . . ?
C44 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C44 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C88 C78 C67 112.2(3) . . ?
C88 C78 C92 111.3(3) . . ?
C67 C78 C92 110.4(2) . . ?
C88 C78 H78 107.6 . . ?
C67 C78 H78 107.6 . . ?
C92 C78 H78 107.6 . . ?
C97 C79 C86 114.3(3) . . ?
C97 C79 C91 109.8(3) . . ?
C86 C79 C91 110.5(3) . . ?
C97 C79 H79 107.3 . . ?
C86 C79 H79 107.3 . . ?
C91 C79 H79 107.3 . . ?
C74 C80 C83 111.7(3) . . ?
C74 C80 C93 110.7(3) . . ?
C83 C80 C93 109.3(2) . . ?
C74 C80 H80 108.4 . . ?
C83 C80 H80 108.4 . . ?
C93 C80 H80 108.4 . . ?
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 . . ?
C56 C82 C94 113.0(3) . . ?
C56 C82 C90 109.8(2) . . ?
C94 C82 C90 110.8(3) . . ?
C56 C82 H82 107.7 . . ?
C94 C82 H82 107.7 . . ?
C90 C82 H82 107.7 . . ?
C80 C83 H83A 109.5 . . ?
C80 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C80 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C96 C84 C74 123.0(3) . . ?
C96 C84 H84 118.5 . . ?
C74 C84 H84 118.5 . . ?
C70 C85 C59 121.1(3) . . ?
C70 C85 H85 119.4 . . ?
C59 C85 H85 119.4 . . ?
C75 C86 C95 119.2(3) . . ?
C75 C86 C79 121.3(3) . . ?
C95 C86 C79 119.3(3) . . ?
C43 C87 H87A 109.5 . . ?
C43 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C43 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C78 C88 H88A 109.5 . . ?
C78 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C78 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C82 C90 H90A 109.5 . . ?
C82 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C82 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C79 C91 H91A 109.5 . . ?
C79 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C79 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C78 C92 H92A 109.5 . . ?
C78 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C78 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C80 C93 H93A 109.5 . . ?
C80 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C80 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C82 C94 H94A 109.5 . . ?
C82 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C82 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C96 C95 C86 122.2(3) . . ?
C96 C95 H95 118.9 . . ?
C86 C95 H95 118.9 . . ?
C2_2 C96 C84 120.1(7) . . ?
C2_2 C96 C95 120.1(9) . . ?
C84 C96 C95 117.1(3) . . ?
C84 C96 C2_1 121.3(4) . . ?
C95 C96 C2_1 121.6(5) . . ?
C79 C97 H97A 109.5 . . ?
C79 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C79 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C65 C200 H20A 109.5 . . ?
C65 C200 H20B 109.5 . . ?
H20A C200 H20B 109.5 . . ?
C65 C200 H20C 109.5 . . ?
H20A C200 H20C 109.5 . . ?
H20B C200 H20C 109.5 . . ?
C65 C201 H20D 109.5 . . ?
C65 C201 H20E 109.5 . . ?
H20D C201 H20E 109.5 . . ?
C65 C201 H20F 109.5 . . ?
H20D C201 H20F 109.5 . . ?
H20E C201 H20F 109.5 . . ?
C65 C202 H20G 109.5 . . ?
C65 C202 H20H 109.5 . . ?
H20G C202 H20H 109.5 . . ?
C65 C202 H20I 109.5 . . ?
H20G C202 H20I 109.5 . . ?
H20H C202 H20I 109.5 . . ?
C65 C203 H20J 109.5 . . ?
C65 C203 H20K 109.5 . . ?
H20J C203 H20K 109.5 . . ?
C65 C203 H20L 109.5 . . ?
H20J C203 H20L 109.5 . . ?
H20K C203 H20L 109.5 . . ?
C2_1 C1_1 H1A_1 109.5 . . ?
C2_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
C2_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
C1_1 C2_1 C3_1 120.0(6) . . ?
C1_1 C2_1 C96 118.2(5) . . ?
C3_1 C2_1 C96 108.4(4) . . ?
C1_1 C2_1 H2_1 102.3 . . ?
C3_1 C2_1 H2_1 102.3 . . ?
C96 C2_1 H2_1 102.3 . . ?
C2_1 C3_1 H3A_1 109.5 . . ?
C2_1 C3_1 H3B_1 109.5 . . ?
H3A_1 C3_1 H3B_1 109.5 . . ?
C2_1 C3_1 H3C_1 109.5 . . ?
H3A_1 C3_1 H3C_1 109.5 . . ?
H3B_1 C3_1 H3C_1 109.5 . . ?
C2_2 C1_2 H1A_2 109.5 . . ?
C2_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
C2_2 C1_2 H1C_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
C96 C2_2 C1_2 111.1(14) . . ?
C96 C2_2 C3_2 118.0(13) . . ?
C1_2 C2_2 C3_2 113.3(13) . . ?
C96 C2_2 H2G_2 104.3 . . ?
C1_2 C2_2 H2G_2 104.3 . . ?
C3_2 C2_2 H2G_2 104.3 . . ?
C2_2 C3_2 H3A_2 109.5 . . ?
C2_2 C3_2 H3B_2 109.5 . . ?
H3A_2 C3_2 H3B_2 109.5 . . ?
C2_2 C3_2 H3C_2 109.5 . . ?
H3A_2 C3_2 H3C_2 109.5 . . ?
H3B_2 C3_2 H3C_2 109.5 . . ?
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
Ge1 C7 1.9593(17) . ?
Ge1 C14 2.0099(18) . ?
Ge1 C6 2.0104(17) . ?
Ge1 C19 2.0105(19) . ?
Cl1 Ge2 2.1798(5) . ?
Ge2 C12 1.9593(18) . ?
Ge2 C34 1.9880(19) . ?
Ge2 B1 2.081(2) . ?
O1 C8 1.393(2) . ?
O1 C3 1.401(2) . ?
C2 C5 1.384(3) . ?
C2 C4 1.402(2) . ?
C2 H2 0.9500 . ?
C3 C12 1.393(3) . ?
C3 C17 1.400(2) . ?
C4 C6 1.423(2) . ?
C4 C13 1.501(2) . ?
C5 C10 1.377(3) . ?
C5 H5 0.9500 . ?
C6 C28 1.421(2) . ?
C7 C8 1.402(2) . ?
C7 C15 1.404(3) . ?
C8 C26 1.400(2) . ?
C9 C25 1.394(3) . ?
C9 C13 1.416(3) . ?
C9 C42 1.525(3) . ?
C10 C28 1.406(3) . ?
C10 H10 0.9500 . ?
C11 C27 1.386(3) . ?
C11 C31 1.391(3) . ?
C11 H11 0.9500 . ?
C12 C31 1.400(3) . ?
C13 C21 1.413(3) . ?
C14 C32 1.508(3) . ?
C14 C29 1.539(3) . ?
C14 C30 1.551(2) . ?
C15 C37 1.393(3) . ?
C15 H15 0.9500 . ?
C16 C39 1.386(3) . ?
C16 C29 1.403(3) . ?
C16 C30 1.471(3) . ?
C17 C27 1.394(3) . ?
C17 C45 1.515(3) . ?
C18 C51 1.412(3) . ?
C18 C60 1.413(3) . ?
C18 C28 1.519(3) . ?
C19 C20 1.522(2) . ?
C19 B1 1.574(3) . ?
C19 H19 1.0000 . ?
C20 C32 1.339(3) . ?
C20 H20 0.9500 . ?
C21 C53 1.400(3) . ?
C21 C36 1.527(3) . ?
C22 C23 1.398(3) . ?
C22 C24 1.402(3) . ?
C22 H22 0.9500 . ?
C23 C39 1.396(3) . ?
C23 H23 0.9500 . ?
C24 C29 1.377(3) . ?
C24 H24 0.9500 . ?
C25 C46 1.384(3) . ?
C25 H25 0.9500 . ?
C26 C33 1.391(3) . ?
C26 C45 1.530(3) . ?
C27 H27 0.9500 . ?
C30 C38 1.339(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C37 1.387(3) . ?
C33 H33 0.9500 . ?
C34 C62 1.413(3) . ?
C34 C59 1.418(3) . ?
C35 C42 1.541(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C47 1.531(3) . ?
C36 C55 1.531(3) . ?
C36 H36 1.0000 . ?
C37 H37 0.9500 . ?
C38 B1 1.533(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C49 1.390(4) . ?
C40 C54 1.406(3) . ?
C40 C43 1.529(3) . ?
C41 C51 1.521(3) . ?
C41 C72 1.536(4) . ?
C41 C48 1.538(3) . ?
C41 H41 1.0000 . ?
C42 C52 1.533(3) . ?
C42 H42 1.0000 . ?
C43 C87 1.520(4) . ?
C43 C76 1.534(4) . ?
C43 H43 1.0000 . ?
C44 C60 1.517(3) . ?
C44 C77 1.536(3) . ?
C44 C64 1.539(3) . ?
C44 H44 1.0000 . ?
C45 C63 1.537(3) . ?
C45 C61 1.539(3) . ?
C46 C53 1.394(3) . ?
C46 C65 1.528(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C66 1.393(4) . ?
C49 H49 0.9500 . ?
C50 C67 1.381(4) . ?
C50 C60 1.405(3) . ?
C50 H50 0.9500 . ?
C51 C58 1.403(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53 0.9500 . ?
C54 C56 1.415(3) . ?
C54 C59 1.501(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C71 1.379(4) . ?
C56 C82 1.525(3) . ?
C57 C66 1.509(4) . ?
C57 C81 1.523(4) . ?
C57 C73 1.546(4) . ?
C57 H57 1.0000 . ?
C58 C67 1.395(4) . ?
C58 H58 0.9500 . ?
C59 C85 1.404(3) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C68 1.401(3) . ?
C62 C75 1.506(4) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C200 1.497(6) . ?
C65 C202 1.502(6) . ?
C65 C201 1.508(8) . ?
C65 C203 1.547(6) . ?
C65 H65A 1.0000 . ?
C65 H65B 1.0000 . ?
C66 C71 1.392(4) . ?
C67 C78 1.530(3) . ?
C68 C70 1.379(5) . ?
C68 H68 0.9500 . ?
C70 C85 1.386(5) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C84 1.391(5) . ?
C74 C75 1.409(3) . ?
C74 C80 1.531(4) . ?
C75 C86 1.403(4) . ?
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 C88 1.523(5) . ?
C78 C92 1.536(4) . ?
C78 H78 1.0000 . ?
C79 C97 1.486(5) . ?
C79 C86 1.534(4) . ?
C79 C91 1.537(5) . ?
C79 H79 1.0000 . ?
C80 C83 1.532(4) . ?
C80 C93 1.547(4) . ?
C80 H80 1.0000 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C94 1.528(5) . ?
C82 C90 1.545(4) . ?
C82 H82 1.0000 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C96 1.390(6) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C86 C95 1.404(4) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
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 C96 1.391(5) . ?
C95 H95 0.9500 . ?
C96 C2_2 1.33(2) . ?
C96 C2_1 1.577(7) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C200 H20A 0.9800 . ?
C200 H20B 0.9800 . ?
C200 H20C 0.9800 . ?
C201 H20D 0.9800 . ?
C201 H20E 0.9800 . ?
C201 H20F 0.9800 . ?
C202 H20G 0.9800 . ?
C202 H20H 0.9800 . ?
C202 H20I 0.9800 . ?
C203 H20J 0.9800 . ?
C203 H20K 0.9800 . ?
C203 H20L 0.9800 . ?
C1_1 C2_1 1.442(8) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
C2_1 C3_1 1.487(6) . ?
C2_1 H2_1 1.0000 . ?
C3_1 H3A_1 0.9800 . ?
C3_1 H3B_1 0.9800 . ?
C3_1 H3C_1 0.9800 . ?
C1_2 C2_2 1.504(13) . ?
C1_2 H1A_2 0.9800 . ?
C1_2 H1B_2 0.9800 . ?
C1_2 H1C_2 0.9800 . ?
C2_2 C3_2 1.518(14) . ?
C2_2 H2G_2 1.0000 . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
