#------------------------------------------------------------------------------
#$Date: 2025-07-06 17:40:43 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300653 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/42/1574265.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_1574265
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            'C95 H118 B Cl Ge2 O'
_chemical_formula_weight         1467.38
_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   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                83.116(2)
_cell_angle_beta                 85.997(2)
_cell_angle_gamma                84.814(2)
_cell_formula_units_Z            2
_cell_length_a                   13.7734(4)
_cell_length_b                   16.6004(5)
_cell_length_c                   20.0960(7)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.91
_cell_volume                     4534.9(2)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.953
_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  0.0619
_diffrn_reflns_av_unetI/netI     0.0859
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            66600
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.551
_diffrn_reflns_theta_min         2.785
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_description       prism
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.937
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     976
_refine_ls_number_reflns         18029
_refine_ls_number_restraints     399
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0696P)²+7.1392P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1678
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11975
_reflns_number_total             18029
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc00881f2.cif
_cod_data_source_block           rk329_0m_a_sq
_cod_depositor_comments
'Adding full bibliography for 1574261--1574268.cif.'
_cod_database_code               1574265
_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'
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
Cl1 Cl 0.57853(7) 0.75351(6) 0.61207(5) 0.0260(2) Uani 1 1 d . . . . .
O1 O 0.70166(18) 0.79253(18) 0.82196(13) 0.0298(7) Uani 1 1 d . . . . .
C1 C 0.6555(3) 0.7596(3) 0.8814(2) 0.0261(9) Uani 1 1 d . . . . .
B1 B 0.6431(3) 0.8064(3) 0.6698(2) 0.0244(11) Uani 1 1 d . . . . .
C6 C 0.6942(3) 0.7670(3) 0.9420(2) 0.0332(11) Uani 1 1 d . . . . .
C7 C 0.7805(3) 0.8180(3) 0.9417(2) 0.0410(12) Uani 1 1 d . . . . .
C8 C 0.7420(4) 0.9088(3) 0.9308(3) 0.0521(14) Uani 1 1 d . . . . .
H8A H 0.797260 0.942799 0.925587 0.078 Uiso 1 1 calc R U . . .
H8B H 0.699401 0.922433 0.969717 0.078 Uiso 1 1 calc R U . . .
H8C H 0.705028 0.918735 0.890318 0.078 Uiso 1 1 calc R U . . .
C9 C 0.8343(4) 0.8021(4) 1.0063(3) 0.0633(18) Uani 1 1 d . . . . .
H9A H 0.889955 0.835564 1.002582 0.095 Uiso 1 1 calc R U . . .
H9B H 0.857744 0.744449 1.013784 0.095 Uiso 1 1 calc R U . . .
H9C H 0.789754 0.816197 1.044162 0.095 Uiso 1 1 calc R U . . .
C10 C 0.8472(3) 0.7992(3) 0.8796(2) 0.0356(11) Uani 1 1 d . . . . .
Ge1 Ge 0.77561(3) 0.74019(3) 0.68959(2) 0.02321(12) Uani 1 1 d . . . . .
C11 C 0.8037(3) 0.7884(3) 0.8217(2) 0.0307(10) Uani 1 1 d . . . . .
C12 C 0.8515(3) 0.7713(3) 0.7613(2) 0.0273(10) Uani 1 1 d . . . . .
C13 C 0.9539(3) 0.7691(3) 0.7597(2) 0.0346(11) Uani 1 1 d . . . . .
H13 H 0.991105 0.759788 0.719315 0.042 Uiso 1 1 calc R U . . .
C14 C 1.0017(3) 0.7803(3) 0.8164(2) 0.0404(12) Uani 1 1 d . . . . .
H14 H 1.070989 0.778281 0.813950 0.048 Uiso 1 1 calc R U . . .
C15 C 0.9498(3) 0.7943(3) 0.8765(2) 0.0418(12) Uani 1 1 d . . . . .
H15 H 0.983442 0.800431 0.915053 0.050 Uiso 1 1 calc R U . . .
C16 C 0.8832(3) 0.7378(2) 0.6179(2) 0.0240(9) Uani 1 1 d . . . . .
C17 C 0.9109(3) 0.8130(3) 0.5847(2) 0.0356(7) Uani 1 1 d . . . . .
C18 C 1.0043(3) 0.8176(3) 0.5523(2) 0.0334(11) Uani 1 1 d . . . . .
H18 H 1.023295 0.868704 0.531380 0.040 Uiso 1 1 calc R U . . .
C19 C 1.0692(3) 0.7490(3) 0.5502(2) 0.0377(12) Uani 1 1 d . . . . .
H19 H 1.133671 0.753297 0.530746 0.045 Uiso 1 1 calc R U . . .
C20 C 1.0390(3) 0.6744(3) 0.5768(2) 0.0317(10) Uani 1 1 d . . . . .
H20 H 1.081851 0.626797 0.573007 0.038 Uiso 1 1 calc R U . . .
C21 C 0.9468(3) 0.6672(3) 0.6093(2) 0.0272(10) Uani 1 1 d . . . . .
C22 C 0.9165(3) 0.5820(2) 0.6267(2) 0.0260(10) Uani 1 1 d . . . . .
C23 C 0.8604(3) 0.5512(3) 0.5812(2) 0.0268(10) Uani 1 1 d . . . . .
C24 C 0.8317(3) 0.4722(3) 0.5960(2) 0.0316(10) Uani 1 1 d . . . . .
H24 H 0.793005 0.451947 0.565430 0.038 Uiso 1 1 calc R U . . .
C25 C 0.8575(3) 0.4218(3) 0.6539(3) 0.0373(12) Uani 1 1 d . . . . .
C26 C 0.9157(3) 0.4523(3) 0.6964(2) 0.0364(12) Uani 1 1 d . . . . .
H26 H 0.935150 0.418493 0.735507 0.044 Uiso 1 1 calc R U . . .
C27 C 0.9475(3) 0.5308(3) 0.6846(2) 0.0311(10) Uani 1 1 d . . . . .
C28 C 1.0155(3) 0.5578(3) 0.7314(2) 0.0352(11) Uani 1 1 d . . . . .
H28 H 1.023975 0.616757 0.717628 0.042 Uiso 1 1 calc R U . . .
C29 C 0.9787(3) 0.5482(4) 0.8056(2) 0.0505(14) Uani 1 1 d . . . . .
H29A H 0.913353 0.576390 0.810338 0.076 Uiso 1 1 calc R U . . .
H29B H 1.023409 0.571939 0.832194 0.076 Uiso 1 1 calc R U . . .
H29C H 0.975844 0.490308 0.821534 0.076 Uiso 1 1 calc R U . . .
C30 C 1.1166(3) 0.5103(3) 0.7238(3) 0.0411(12) Uani 1 1 d . . . . .
H30A H 1.142532 0.519682 0.677079 0.062 Uiso 1 1 calc R U . . .
H30B H 1.110065 0.452046 0.736006 0.062 Uiso 1 1 calc R U . . .
H30C H 1.161224 0.529157 0.753358 0.062 Uiso 1 1 calc R U . . .
C31 C 0.8286(3) 0.3349(3) 0.6699(3) 0.0565(16) Uani 1 1 d . . . . .
H31 H 0.817808 0.326081 0.719926 0.068 Uiso 1 1 calc R U . . .
C32 C 0.9143(4) 0.2748(3) 0.6525(3) 0.0641(17) Uani 1 1 d . . . . .
H32A H 0.896235 0.219094 0.665350 0.096 Uiso 1 1 calc R U . . .
H32B H 0.970762 0.283980 0.676912 0.096 Uiso 1 1 calc R U . . .
H32C H 0.930992 0.282854 0.604111 0.096 Uiso 1 1 calc R U . . .
C33 C 0.7378(5) 0.3200(4) 0.6439(4) 0.091(2) Uani 1 1 d . . . . .
H33A H 0.745412 0.323331 0.594779 0.137 Uiso 1 1 calc R U . . .
H33B H 0.686381 0.360884 0.656893 0.137 Uiso 1 1 calc R U . . .
H33C H 0.719790 0.265578 0.662172 0.137 Uiso 1 1 calc R U . . .
C34 C 0.8356(3) 0.5997(3) 0.5145(2) 0.0277(10) Uani 1 1 d . . . . .
H503 H 0.854(3) 0.656(3) 0.516(2) 0.042 Uiso 1 1 d . U . . .
C35 C 0.7260(3) 0.6076(3) 0.5052(2) 0.0327(10) Uani 1 1 d . . . . .
H35A H 0.713414 0.635920 0.460566 0.049 Uiso 1 1 calc R U . . .
H35B H 0.692124 0.638723 0.539602 0.049 Uiso 1 1 calc R U . . .
H35C H 0.702168 0.553277 0.509322 0.049 Uiso 1 1 calc R U . . .
C36 C 0.8913(3) 0.5619(3) 0.4559(2) 0.0374(11) Uani 1 1 d . . . . .
H36A H 0.877101 0.595822 0.413748 0.056 Uiso 1 1 calc R U . . .
H36B H 0.871028 0.507156 0.454232 0.056 Uiso 1 1 calc R U . . .
H36C H 0.961601 0.558579 0.462006 0.056 Uiso 1 1 calc R U . . .
C37 C 0.8444(3) 0.8914(3) 0.5744(2) 0.0356(7) Uani 1 1 d . . . . .
C38 C 0.7782(3) 0.8987(3) 0.5229(2) 0.0385(9) Uani 1 1 d . . . . .
C39 C 0.7624(3) 0.8276(3) 0.4847(2) 0.0372(12) Uani 1 1 d . . . . .
H39 H 0.767188 0.777133 0.517332 0.045 Uiso 1 1 calc R U . . .
C40 C 0.6629(3) 0.8322(3) 0.4536(3) 0.0496(14) Uani 1 1 d . . . . .
H40A H 0.661620 0.873426 0.414398 0.074 Uiso 1 1 calc R U . . .
H40B H 0.610888 0.846991 0.486851 0.074 Uiso 1 1 calc R U . . .
H40C H 0.652810 0.779094 0.439761 0.074 Uiso 1 1 calc R U . . .
C41 C 0.8420(3) 0.8165(3) 0.4282(2) 0.0407(11) Uani 1 1 d . . . . .
H41A H 0.830012 0.769688 0.405412 0.061 Uiso 1 1 calc R U . . .
H41B H 0.906104 0.807215 0.447276 0.061 Uiso 1 1 calc R U . . .
H41C H 0.840426 0.865685 0.395818 0.061 Uiso 1 1 calc R U . . .
C42 C 0.8580(3) 0.9591(3) 0.6071(2) 0.0373(12) Uani 1 1 d . . . . .
C43 C 0.9288(3) 0.9556(3) 0.6610(3) 0.0435(13) Uani 1 1 d . . . . .
H43 H 0.954891 0.897531 0.670949 0.052 Uiso 1 1 calc R U . . .
C44 C 0.8800(4) 0.9832(3) 0.7265(3) 0.0537(14) Uani 1 1 d . . . . .
H44A H 0.861129 1.041810 0.719763 0.081 Uiso 1 1 calc R U . . .
H44B H 0.925911 0.971576 0.762150 0.081 Uiso 1 1 calc R U . . .
H44C H 0.821706 0.953762 0.739238 0.081 Uiso 1 1 calc R U . . .
C45 C 1.0167(4) 1.0061(4) 0.6359(4) 0.074(2) Uani 1 1 d . . . . .
H45A H 1.046415 0.987660 0.594043 0.110 Uiso 1 1 calc R U . . .
H45B H 1.065280 0.998542 0.670015 0.110 Uiso 1 1 calc R U . . .
H45C H 0.993885 1.063874 0.627957 0.110 Uiso 1 1 calc R U . . .
C46 C 0.7399(3) 1.0418(3) 0.5386(2) 0.0356(7) Uani 1 1 d . . . . .
C47 C 0.8038(4) 1.0330(3) 0.5878(2) 0.0448(13) Uani 1 1 d . . . . .
H47 H 0.812294 1.078789 0.610317 0.054 Uiso 1 1 calc R U . . .
C48 C 0.7275(3) 0.9742(3) 0.5066(2) 0.0385(9) Uani 1 1 d . . . . .
H48 H 0.682662 0.979567 0.472198 0.046 Uiso 1 1 calc R U . . .
C52 C 0.6292(4) 1.1040(3) 0.8426(2) 0.0444(12) Uani 1 1 d . . . . .
H52A H 0.610668 1.130147 0.798459 0.067 Uiso 1 1 calc R U . . .
H52B H 0.679708 1.059472 0.836898 0.067 Uiso 1 1 calc R U . . .
H52C H 0.654631 1.144157 0.867418 0.067 Uiso 1 1 calc R U . . .
C53 C 0.5406(3) 1.0705(3) 0.8814(2) 0.0364(11) Uani 1 1 d . . . . .
H53 H 0.559388 1.051012 0.928155 0.044 Uiso 1 1 calc R U . . .
C54 C 0.4575(4) 1.1387(3) 0.8859(3) 0.0623(17) Uani 1 1 d . . . . .
H54A H 0.434739 1.156694 0.841025 0.093 Uiso 1 1 calc R U . . .
H54B H 0.481618 1.184672 0.904320 0.093 Uiso 1 1 calc R U . . .
H54C H 0.403307 1.118001 0.915352 0.093 Uiso 1 1 calc R U . . .
C55 C 0.5022(3) 0.9990(3) 0.8525(2) 0.0267(9) Uani 1 1 d . . . . .
C56 C 0.5221(3) 0.9848(2) 0.7864(2) 0.0245(9) Uani 1 1 d . . . . .
H56 H 0.565584 1.017856 0.759068 0.029 Uiso 1 1 calc R U . . .
C57 C 0.4812(3) 0.9246(2) 0.75828(19) 0.0223(9) Uani 1 1 d . . . . .
C58 C 0.4190(3) 0.8737(2) 0.79858(19) 0.0224(9) Uani 1 1 d . . . . .
C59 C 0.3965(3) 0.8864(3) 0.8666(2) 0.0249(9) Uani 1 1 d . . . . .
C60 C 0.4391(3) 0.9480(3) 0.8918(2) 0.0284(10) Uani 1 1 d . . . . .
H60 H 0.424989 0.956065 0.937587 0.034 Uiso 1 1 calc R U . . .
C61 C 0.3232(3) 0.8367(3) 0.9109(2) 0.0308(10) Uani 1 1 d . . . . .
H502 H 0.317(3) 0.782(3) 0.895(2) 0.046 Uiso 1 1 d . U . . .
C62 C 0.3428(3) 0.8256(3) 0.9855(2) 0.0369(11) Uani 1 1 d . . . . .
H62A H 0.411581 0.806759 0.991003 0.055 Uiso 1 1 calc R U . . .
H62B H 0.301223 0.785329 1.009358 0.055 Uiso 1 1 calc R U . . .
H62C H 0.328217 0.877749 1.003878 0.055 Uiso 1 1 calc R U . . .
C63 C 0.2184(3) 0.8759(3) 0.9028(2) 0.0441(13) Uani 1 1 d . . . . .
H63A H 0.203838 0.881541 0.855350 0.066 Uiso 1 1 calc R U . . .
H63B H 0.212392 0.929688 0.918804 0.066 Uiso 1 1 calc R U . . .
H63C H 0.172217 0.841276 0.929155 0.066 Uiso 1 1 calc R U . . .
C64 C 0.5019(3) 0.9190(2) 0.6845(2) 0.0220(9) Uani 1 1 d . . . . .
H501 H 0.472(3) 0.874(3) 0.670(2) 0.033 Uiso 1 1 d . U . . .
C65 C 0.4616(3) 0.9971(3) 0.6433(2) 0.0305(10) Uani 1 1 d . . . . .
H65A H 0.474586 0.992069 0.595370 0.046 Uiso 1 1 calc R U . . .
H65B H 0.493486 1.043513 0.654980 0.046 Uiso 1 1 calc R U . . .
H65C H 0.391018 1.005603 0.653336 0.046 Uiso 1 1 calc R U . . .
C66 C 0.6129(3) 0.8991(2) 0.6672(2) 0.0245(9) Uani 1 1 d . . . . .
H66A H 0.629937 0.925683 0.621669 0.029 Uiso 1 1 calc R U . . .
H66B H 0.650765 0.922408 0.699281 0.029 Uiso 1 1 calc R U . . .
C67 C 0.3682(3) 0.8118(2) 0.76765(19) 0.0209(9) Uani 1 1 d . . . . .
C68 C 0.2783(3) 0.8394(3) 0.74136(19) 0.0238(9) Uani 1 1 d . . . . .
H68 H 0.254928 0.894947 0.741654 0.029 Uiso 1 1 calc R U . . .
C69 C 0.2231(3) 0.7873(2) 0.7151(2) 0.0258(9) Uani 1 1 d . . . . .
H69 H 0.162831 0.806989 0.696408 0.031 Uiso 1 1 calc R U . . .
C70 C 0.2561(3) 0.7057(3) 0.7161(2) 0.0265(9) Uani 1 1 d . . . . .
H70 H 0.216008 0.669194 0.700371 0.032 Uiso 1 1 calc R U . . .
C71 C 0.3469(3) 0.6763(2) 0.7396(2) 0.0239(9) Uani 1 1 d . . . . .
C72 C 0.4059(3) 0.7303(2) 0.76377(19) 0.0219(9) Uani 1 1 d . . . . .
C73 C 0.3698(3) 0.5852(2) 0.7389(2) 0.0259(9) Uani 1 1 d . . . . .
C74 C 0.3582(3) 0.5328(3) 0.7998(2) 0.0320(10) Uani 1 1 d . . . . .
C75 C 0.3601(3) 0.4496(3) 0.7964(2) 0.0351(11) Uani 1 1 d . . . . .
H75 H 0.353047 0.414616 0.837181 0.042 Uiso 1 1 calc R U . . .
C76 C 0.3716(3) 0.4153(3) 0.7368(2) 0.0353(11) Uani 1 1 d . . . . .
C77 C 0.3841(3) 0.4678(3) 0.6779(2) 0.0316(10) Uani 1 1 d . . . . .
H77 H 0.392765 0.445742 0.636226 0.038 Uiso 1 1 calc R U . . .
C78 C 0.3842(3) 0.5521(2) 0.6784(2) 0.0267(10) Uani 1 1 d . . . . .
C79 C 0.4000(3) 0.6049(3) 0.6113(2) 0.0255(9) Uani 1 1 d . . . . .
H79 H 0.409549 0.661230 0.621156 0.031 Uiso 1 1 calc R U . . .
C80 C 0.4916(3) 0.5737(3) 0.5712(2) 0.0371(11) Uani 1 1 d . . . . .
H80A H 0.483216 0.519144 0.559617 0.056 Uiso 1 1 calc R U . . .
H80B H 0.548426 0.571266 0.598359 0.056 Uiso 1 1 calc R U . . .
H80C H 0.501817 0.610665 0.529959 0.056 Uiso 1 1 calc R U . . .
C81 C 0.3110(3) 0.6102(3) 0.5687(2) 0.0317(10) Uani 1 1 d . . . . .
H81A H 0.325098 0.641643 0.525137 0.047 Uiso 1 1 calc R U . . .
H81B H 0.254534 0.637177 0.591974 0.047 Uiso 1 1 calc R U . . .
H81C H 0.296467 0.555250 0.561685 0.047 Uiso 1 1 calc R U . . .
C82 C 0.3411(3) 0.5668(3) 0.8666(2) 0.0353(11) Uani 1 1 d . . . . .
H82 H 0.371472 0.619828 0.862085 0.042 Uiso 1 1 calc R U . . .
C83 C 0.3889(4) 0.5111(3) 0.9243(2) 0.0503(14) Uani 1 1 d . . . . .
H83A H 0.351388 0.463560 0.936573 0.075 Uiso 1 1 calc R U . . .
H83B H 0.389933 0.541209 0.963290 0.075 Uiso 1 1 calc R U . . .
H83C H 0.455964 0.493076 0.909756 0.075 Uiso 1 1 calc R U . . .
C84 C 0.2314(4) 0.5845(4) 0.8837(3) 0.0584(16) Uani 1 1 d . . . . .
H84A H 0.203027 0.623055 0.847965 0.088 Uiso 1 1 calc R U . . .
H84B H 0.221897 0.608028 0.926330 0.088 Uiso 1 1 calc R U . . .
H84C H 0.199201 0.533708 0.887558 0.088 Uiso 1 1 calc R U . . .
C85 C 0.3700(3) 0.3240(3) 0.7361(3) 0.0408(11) Uani 1 1 d . . . . .
H85 H 0.383631 0.296958 0.782044 0.049 Uiso 1 1 calc R U . . .
C86 C 0.2693(4) 0.3030(3) 0.7197(4) 0.071(2) Uani 1 1 d . . . . .
H86A H 0.249140 0.336603 0.678684 0.106 Uiso 1 1 calc R U . . .
H86B H 0.221961 0.313533 0.756969 0.106 Uiso 1 1 calc R U . . .
H86C H 0.272169 0.245331 0.712813 0.106 Uiso 1 1 calc R U . . .
C87 C 0.4459(4) 0.2882(3) 0.6863(4) 0.0690(19) Uani 1 1 d . . . . .
H87A H 0.428176 0.307400 0.640382 0.104 Uiso 1 1 calc R U . . .
H87B H 0.448033 0.228623 0.693371 0.104 Uiso 1 1 calc R U . . .
H87C H 0.510231 0.305540 0.693262 0.104 Uiso 1 1 calc R U . . .
C94 C 0.6271(3) 0.6131(2) 0.7483(2) 0.0232(9) Uani 1 1 d . . . . .
H94 H 0.599691 0.605698 0.704842 0.028 Uiso 1 1 calc R U . A 1
C95 C 0.7355(3) 0.6316(3) 0.7298(2) 0.0373(12) Uani 1 1 d . . . . .
H95A H 0.762344 0.592156 0.698593 0.045 Uiso 1 1 calc R U . . .
H95B H 0.770640 0.617411 0.771519 0.045 Uiso 1 1 calc R U . . .
Ge2 Ge 0.54461(3) 0.70507(3) 0.78293(2) 0.02257(12) Uani 1 1 d . . . . .
C3 C 0.5274(3) 0.6840(3) 0.9332(2) 0.0313(10) Uani 1 1 d . . . . .
H3 H 0.469982 0.657000 0.931167 0.038 Uiso 1 1 calc R U . . .
C4 C 0.5636(3) 0.6885(3) 0.9943(2) 0.0347(11) Uani 1 1 d . . . . .
H4 H 0.531319 0.663913 1.033840 0.042 Uiso 1 1 calc R U . . .
C5 C 0.6460(3) 0.7280(3) 0.9994(2) 0.0342(11) Uani 1 1 d . . . . .
H5 H 0.670660 0.728859 1.042239 0.041 Uiso 1 1 calc R U . . .
C2 C 0.5737(3) 0.7187(2) 0.8736(2) 0.0256(9) Uani 1 1 d . . . . .
C1_1 C 0.6485(7) 0.3756(7) 0.8632(7) 0.044(3) Uani 0.66(3) 1 d D U P B 1
H1_1 H 0.654447 0.323380 0.888443 0.052 Uiso 0.66(3) 1 calc R U P B 1
C2_1 C 0.6772(9) 0.4427(7) 0.8893(6) 0.044(3) Uani 0.66(3) 1 d D U P B 1
H2_1 H 0.703992 0.436132 0.932079 0.053 Uiso 0.66(3) 1 calc R U P B 1
C3_1 C 0.6671(9) 0.5196(7) 0.8533(5) 0.031(2) Uani 0.66(3) 1 d D U P B 1
H3_1 H 0.686883 0.565270 0.871624 0.038 Uiso 0.66(3) 1 calc R U P B 1
C4_1 C 0.6277(7) 0.5300(6) 0.7897(5) 0.0242(19) Uani 0.66(3) 1 d D U P B 1
C5_1 C 0.5995(8) 0.4615(5) 0.7646(7) 0.033(2) Uani 0.66(3) 1 d D U P B 1
H5_1 H 0.571825 0.467464 0.722125 0.040 Uiso 0.66(3) 1 calc R U P B 1
C6_1 C 0.6111(6) 0.3850(6) 0.8003(8) 0.043(3) Uani 0.66(3) 1 d D U P B 1
H6_1 H 0.593449 0.338875 0.781626 0.051 Uiso 0.66(3) 1 calc R U P B 1
C1_2 C 0.6587(13) 0.4007(14) 0.8923(13) 0.045(5) Uani 0.34(3) 1 d D U P B 2
H1_2 H 0.667304 0.352257 0.922381 0.054 Uiso 0.34(3) 1 calc R U P B 2
C2_2 C 0.6979(13) 0.4705(14) 0.9066(10) 0.039(4) Uani 0.34(3) 1 d D U P B 2
H2_2 H 0.733165 0.469430 0.945675 0.047 Uiso 0.34(3) 1 calc R U P B 2
C3_2 C 0.6852(17) 0.5412(12) 0.8635(10) 0.028(4) Uani 0.34(3) 1 d D U P B 2
H3_2 H 0.710475 0.589471 0.873426 0.034 Uiso 0.34(3) 1 calc R U P B 2
C4_2 C 0.6353(15) 0.5418(10) 0.8056(10) 0.0232(9) Uani 0.34(3) 1 d D U P B 2
C5_2 C 0.5960(16) 0.4715(10) 0.7925(13) 0.036(4) Uani 0.34(3) 1 d D U P B 2
H5_2 H 0.560742 0.472389 0.753371 0.043 Uiso 0.34(3) 1 calc R U P B 2
C6_2 C 0.6076(12) 0.3999(10) 0.8357(15) 0.042(4) Uani 0.34(3) 1 d D U P B 2
H6_2 H 0.581189 0.351721 0.826566 0.050 Uiso 0.34(3) 1 calc R U P B 2
C1_3 C 0.6545(9) 1.1750(7) 0.5656(5) 0.050(3) Uani 0.567(8) 1 d D U P C 1
H1A_3 H 0.719942 1.193025 0.567585 0.075 Uiso 0.567(8) 1 calc R U P C 1
H1B_3 H 0.631451 1.151566 0.610339 0.075 Uiso 0.567(8) 1 calc R U P C 1
H1C_3 H 0.609661 1.221701 0.550092 0.075 Uiso 0.567(8) 1 calc R U P C 1
C2_3 C 0.6582(7) 1.1112(5) 0.5171(4) 0.0408(11) Uani 0.567(8) 1 d D U P C 1
H2_3 H 0.593574 1.087652 0.519452 0.049 Uiso 0.567(8) 1 calc R U P C 1
C3_3 C 0.6825(8) 1.1483(10) 0.4453(5) 0.0407(11) Uani 0.567(8) 1 d D U P C 1
H3A_3 H 0.677244 1.107782 0.414355 0.061 Uiso 0.567(8) 1 calc R U P C 1
H3B_3 H 0.749315 1.165033 0.441652 0.061 Uiso 0.567(8) 1 calc R U P C 1
H3C_3 H 0.636737 1.195818 0.433907 0.061 Uiso 0.567(8) 1 calc R U P C 1
C1_4 C 0.7008(10) 1.1504(13) 0.4433(6) 0.0317(10) Uani 0.433(8) 1 d D U P C 2
H1A_4 H 0.764534 1.137526 0.420488 0.047 Uiso 0.433(8) 1 calc R U P C 2
H1B_4 H 0.679111 1.207750 0.430699 0.047 Uiso 0.433(8) 1 calc R U P C 2
H1C_4 H 0.653184 1.115817 0.430006 0.047 Uiso 0.433(8) 1 calc R U P C 2
C2_4 C 0.7094(7) 1.1350(6) 0.5198(4) 0.0255(9) Uani 0.433(8) 1 d D U P C 2
H200_4 H 0.759406 1.168636 0.533846 0.031 Uiso 0.433(8) 1 calc R U P C 2
C3_4 C 0.6131(8) 1.1512(9) 0.5583(7) 0.038(3) Uani 0.433(8) 1 d D U P C 2
H3A_4 H 0.588282 1.208026 0.546956 0.056 Uiso 0.433(8) 1 calc R U P C 2
H3B_4 H 0.622421 1.141015 0.606631 0.056 Uiso 0.433(8) 1 calc R U P C 2
H3C_4 H 0.566152 1.115106 0.546507 0.056 Uiso 0.433(8) 1 calc R U P C 2
H500 H 0.592(3) 0.780(3) 0.734(2) 0.045(13) 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'
B B 0.0013 0.0007 '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'
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'
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
C1 O1 C11 115.0(3) . . ?
C6 C1 O1 119.3(4) . . ?
C6 C1 C2 125.5(4) . . ?
O1 C1 C2 115.2(4) . . ?
C66 B1 Cl1 114.3(3) . . ?
C66 B1 Ge1 130.9(3) . . ?
Cl1 B1 Ge1 108.7(2) . . ?
C1 C6 C5 115.5(4) . . ?
C1 C6 C7 118.6(4) . . ?
C5 C6 C7 125.8(4) . . ?
C6 C7 C9 113.3(4) . . ?
C6 C7 C10 105.9(4) . . ?
C9 C7 C10 112.3(4) . . ?
C6 C7 C8 108.0(4) . . ?
C9 C7 C8 109.3(5) . . ?
C10 C7 C8 107.8(4) . . ?
C11 C10 C15 116.8(4) . . ?
C11 C10 C7 118.2(4) . . ?
C15 C10 C7 125.0(4) . . ?
C12 Ge1 C16 97.78(16) . . ?
C12 Ge1 C95 101.67(19) . . ?
C16 Ge1 C95 115.38(17) . . ?
C12 Ge1 B1 118.09(18) . . ?
C16 Ge1 B1 119.83(16) . . ?
C95 Ge1 B1 103.22(18) . . ?
C10 C11 C12 126.4(4) . . ?
C10 C11 O1 119.2(4) . . ?
C12 C11 O1 114.4(4) . . ?
C11 C12 C13 115.0(4) . . ?
C11 C12 Ge1 119.4(3) . . ?
C13 C12 Ge1 125.2(3) . . ?
C14 C13 C12 121.1(4) . . ?
C13 C14 C15 121.3(4) . . ?
C14 C15 C10 119.4(4) . . ?
C17 C16 C21 117.7(3) . . ?
C17 C16 Ge1 118.0(3) . . ?
C21 C16 Ge1 122.7(3) . . ?
C18 C17 C16 119.9(4) . . ?
C18 C17 C37 114.2(4) . . ?
C16 C17 C37 125.7(4) . . ?
C19 C18 C17 121.1(4) . . ?
C20 C19 C18 119.1(4) . . ?
C19 C20 C21 121.4(4) . . ?
C20 C21 C16 120.2(4) . . ?
C20 C21 C22 116.2(3) . . ?
C16 C21 C22 123.2(3) . . ?
C23 C22 C27 119.5(4) . . ?
C23 C22 C21 117.9(4) . . ?
C27 C22 C21 122.5(4) . . ?
C24 C23 C22 119.0(4) . . ?
C24 C23 C34 119.2(4) . . ?
C22 C23 C34 121.6(4) . . ?
C23 C24 C25 122.7(4) . . ?
C26 C25 C24 117.2(4) . . ?
C26 C25 C31 119.4(4) . . ?
C24 C25 C31 123.3(5) . . ?
C25 C26 C27 123.1(4) . . ?
C26 C27 C22 118.3(4) . . ?
C26 C27 C28 119.8(4) . . ?
C22 C27 C28 121.9(4) . . ?
C27 C28 C29 114.3(4) . . ?
C27 C28 C30 109.7(4) . . ?
C29 C28 C30 109.2(4) . . ?
C33 C31 C25 115.0(5) . . ?
C33 C31 C32 114.1(6) . . ?
C25 C31 C32 110.0(4) . . ?
C23 C34 C35 111.9(3) . . ?
C23 C34 C36 110.9(3) . . ?
C35 C34 C36 110.4(4) . . ?
C42 C37 C38 120.1(4) . . ?
C42 C37 C17 121.4(4) . . ?
C38 C37 C17 117.8(4) . . ?
C48 C38 C37 118.1(5) . . ?
C48 C38 C39 119.7(4) . . ?
C37 C38 C39 122.2(4) . . ?
C38 C39 C40 115.3(4) . . ?
C38 C39 C41 111.9(4) . . ?
C40 C39 C41 107.5(4) . . ?
C37 C42 C47 118.3(5) . . ?
C37 C42 C43 122.5(4) . . ?
C47 C42 C43 119.2(5) . . ?
C42 C43 C44 112.3(4) . . ?
C42 C43 C45 110.7(5) . . ?
C44 C43 C45 110.9(5) . . ?
C47 C46 C48 117.9(4) . . ?
C47 C46 C2_4 109.3(6) . . ?
C48 C46 C2_4 131.6(6) . . ?
C47 C46 C2_3 132.3(5) . . ?
C48 C46 C2_3 108.7(5) . . ?
C46 C47 C42 123.0(5) . . ?
C46 C48 C38 122.6(5) . . ?
C52 C53 C55 114.4(4) . . ?
C52 C53 C54 110.1(4) . . ?
C55 C53 C54 109.1(4) . . ?
C56 C55 C60 117.0(4) . . ?
C56 C55 C53 122.3(4) . . ?
C60 C55 C53 120.5(4) . . ?
C55 C56 C57 122.8(4) . . ?
C56 C57 C58 119.3(4) . . ?
C56 C57 C64 118.1(4) . . ?
C58 C57 C64 122.5(4) . . ?
C57 C58 C59 119.7(4) . . ?
C57 C58 C67 119.9(3) . . ?
C59 C58 C67 120.1(3) . . ?
C60 C59 C58 118.4(4) . . ?
C60 C59 C61 120.1(4) . . ?
C58 C59 C61 121.4(4) . . ?
C59 C60 C55 122.8(4) . . ?
C62 C61 C59 114.0(4) . . ?
C62 C61 C63 108.5(3) . . ?
C59 C61 C63 110.7(4) . . ?
C57 C64 C65 110.5(3) . . ?
C57 C64 C66 111.4(3) . . ?
C65 C64 C66 111.9(3) . . ?
B1 C66 C64 113.3(3) . . ?
C68 C67 C72 119.7(4) . . ?
C68 C67 C58 115.9(3) . . ?
C72 C67 C58 124.4(3) . . ?
C69 C68 C67 121.0(4) . . ?
C68 C69 C70 119.5(4) . . ?
C69 C70 C71 121.2(4) . . ?
C70 C71 C72 119.4(4) . . ?
C70 C71 C73 114.1(4) . . ?
C72 C71 C73 126.4(3) . . ?
C71 C72 C67 118.7(3) . . ?
C71 C72 Ge2 124.9(3) . . ?
C67 C72 Ge2 116.0(3) . . ?
C78 C73 C74 119.5(4) . . ?
C78 C73 C71 120.3(4) . . ?
C74 C73 C71 119.2(4) . . ?
C75 C74 C73 118.5(4) . . ?
C75 C74 C82 120.6(4) . . ?
C73 C74 C82 120.9(4) . . ?
C76 C75 C74 123.2(4) . . ?
C75 C76 C77 117.2(4) . . ?
C75 C76 C85 120.9(4) . . ?
C77 C76 C85 121.9(4) . . ?
C76 C77 C78 122.0(4) . . ?
C73 C78 C77 119.5(4) . . ?
C73 C78 C79 122.1(4) . . ?
C77 C78 C79 118.3(4) . . ?
C78 C79 C81 111.7(3) . . ?
C78 C79 C80 111.6(3) . . ?
C81 C79 C80 109.8(3) . . ?
C74 C82 C84 110.7(4) . . ?
C74 C82 C83 112.8(4) . . ?
C84 C82 C83 110.5(4) . . ?
C76 C85 C87 113.7(4) . . ?
C76 C85 C86 110.6(4) . . ?
C87 C85 C86 108.3(5) . . ?
C4_1 C94 C95 107.8(5) . . ?
C4_2 C94 C95 103.5(8) . . ?
C4_1 C94 Ge2 118.0(4) . . ?
C4_2 C94 Ge2 108.4(8) . . ?
C95 C94 Ge2 113.9(3) . . ?
C94 C95 Ge1 123.7(3) . . ?
C2 Ge2 C72 114.25(15) . . ?
C2 Ge2 C94 111.66(17) . . ?
C72 Ge2 C94 123.10(17) . . ?
C4 C3 C2 121.1(4) . . ?
C3 C4 C5 121.2(4) . . ?
C4 C5 C6 121.0(4) . . ?
C1 C2 C3 115.7(4) . . ?
C1 C2 Ge2 117.3(3) . . ?
C3 C2 Ge2 126.7(3) . . ?
C2_1 C1_1 C6_1 119.7(7) . . ?
C1_1 C2_1 C3_1 120.6(8) . . ?
C2_1 C3_1 C4_1 120.1(8) . . ?
C5_1 C4_1 C3_1 118.2(7) . . ?
C5_1 C4_1 C94 122.5(6) . . ?
C3_1 C4_1 C94 119.0(6) . . ?
C6_1 C5_1 C4_1 121.3(8) . . ?
C5_1 C6_1 C1_1 120.1(8) . . ?
C6_2 C1_2 C2_2 121.8(12) . . ?
C3_2 C2_2 C1_2 119.5(12) . . ?
C2_2 C3_2 C4_2 120.0(13) . . ?
C5_2 C4_2 C3_2 119.7(13) . . ?
C5_2 C4_2 C94 114.5(12) . . ?
C3_2 C4_2 C94 125.5(12) . . ?
C6_2 C5_2 C4_2 121.0(13) . . ?
C1_2 C6_2 C5_2 118.1(12) . . ?
C1_3 C2_3 C3_3 110.9(9) . . ?
C1_3 C2_3 C46 108.2(8) . . ?
C3_3 C2_3 C46 109.3(8) . . ?
C3_4 C2_4 C1_4 112.5(10) . . ?
C3_4 C2_4 C46 105.4(8) . . ?
C1_4 C2_4 C46 108.1(10) . . ?
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
Cl1 B1 1.854(5) . ?
O1 C1 1.389(4) . ?
O1 C11 1.400(4) . ?
C1 C6 1.387(6) . ?
C1 C2 1.393(6) . ?
B1 C66 1.553(6) . ?
B1 Ge1 2.081(4) . ?
C6 C5 1.408(6) . ?
C6 C7 1.519(6) . ?
C7 C9 1.523(7) . ?
C7 C10 1.542(6) . ?
C7 C8 1.547(7) . ?
C10 C11 1.383(6) . ?
C10 C15 1.406(6) . ?
Ge1 C12 1.980(4) . ?
Ge1 C16 1.994(4) . ?
Ge1 C95 1.995(4) . ?
C11 C12 1.388(5) . ?
C12 C13 1.405(5) . ?
C13 C14 1.394(6) . ?
C14 C15 1.394(6) . ?
C16 C17 1.413(6) . ?
C16 C21 1.419(5) . ?
C17 C18 1.406(5) . ?
C17 C37 1.525(6) . ?
C18 C19 1.387(6) . ?
C19 C20 1.376(6) . ?
C20 C21 1.395(5) . ?
C21 C22 1.505(6) . ?
C22 C23 1.405(6) . ?
C22 C27 1.424(6) . ?
C23 C24 1.395(6) . ?
C23 C34 1.523(6) . ?
C24 C25 1.397(6) . ?
C25 C26 1.379(7) . ?
C25 C31 1.522(7) . ?
C26 C27 1.400(6) . ?
C27 C28 1.504(6) . ?
C28 C29 1.536(6) . ?
C28 C30 1.543(5) . ?
C31 C33 1.442(8) . ?
C31 C32 1.525(7) . ?
C34 C35 1.525(5) . ?
C34 C36 1.529(6) . ?
C37 C42 1.402(7) . ?
C37 C38 1.413(7) . ?
C38 C48 1.393(6) . ?
C38 C39 1.521(7) . ?
C39 C40 1.537(6) . ?
C39 C41 1.539(6) . ?
C42 C47 1.404(6) . ?
C42 C43 1.499(7) . ?
C43 C44 1.536(7) . ?
C43 C45 1.556(7) . ?
C46 C47 1.356(7) . ?
C46 C48 1.388(7) . ?
C46 C2_4 1.573(10) . ?
C46 C2_3 1.580(9) . ?
C52 C53 1.515(6) . ?
C53 C55 1.533(6) . ?
C53 C54 1.540(7) . ?
C55 C56 1.382(6) . ?
C55 C60 1.404(6) . ?
C56 C57 1.385(6) . ?
C57 C58 1.405(5) . ?
C57 C64 1.503(5) . ?
C58 C59 1.416(5) . ?
C58 C67 1.508(6) . ?
C59 C60 1.386(6) . ?
C59 C61 1.530(5) . ?
C61 C62 1.529(6) . ?
C61 C63 1.540(6) . ?
C64 C65 1.532(6) . ?
C64 C66 1.558(5) . ?
C67 C68 1.398(5) . ?
C67 C72 1.414(5) . ?
C68 C69 1.374(6) . ?
C69 C70 1.387(6) . ?
C70 C71 1.395(5) . ?
C71 C72 1.410(6) . ?
C71 C73 1.519(6) . ?
C72 Ge2 1.973(4) . ?
C73 C78 1.388(6) . ?
C73 C74 1.422(6) . ?
C74 C75 1.388(6) . ?
C74 C82 1.514(6) . ?
C75 C76 1.382(6) . ?
C76 C77 1.392(6) . ?
C76 C85 1.519(6) . ?
C77 C78 1.402(6) . ?
C78 C79 1.531(6) . ?
C79 C81 1.534(6) . ?
C79 C80 1.534(5) . ?
C82 C84 1.536(7) . ?
C82 C83 1.541(6) . ?
C85 C87 1.526(7) . ?
C85 C86 1.528(7) . ?
C94 C4_1 1.524(9) . ?
C94 C4_2 1.551(18) . ?
C94 C95 1.562(5) . ?
C94 Ge2 1.984(4) . ?
Ge2 C2 1.937(4) . ?
C3 C4 1.369(6) . ?
C3 C2 1.402(5) . ?
C4 C5 1.376(6) . ?
C1_1 C2_1 1.385(10) . ?
C1_1 C6_1 1.385(10) . ?
C2_1 C3_1 1.390(9) . ?
C3_1 C4_1 1.409(8) . ?
C4_1 C5_1 1.393(9) . ?
C5_1 C6_1 1.383(8) . ?
C1_2 C6_2 1.382(13) . ?
C1_2 C2_2 1.388(13) . ?
C2_2 C3_2 1.377(12) . ?
C3_2 C4_2 1.392(12) . ?
C4_2 C5_2 1.390(12) . ?
C5_2 C6_2 1.389(12) . ?
C1_3 C2_3 1.518(10) . ?
C2_3 C3_3 1.525(10) . ?
C1_4 C2_4 1.539(12) . ?
C2_4 C3_4 1.508(10) . ?
