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#$Date: 2025-04-05 05:08:11 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298766 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/42/7134290.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_7134290
loop_
_publ_author_name
'Kern, Ralf H.'
'Schmiedel, Paul L.'
'Schubert, Hartmut'
'Wesemann, Lars'
_publ_section_title
;
 Heterocycles in reactions with boradigermaallyl.
;
_journal_issue                   25
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4844
_journal_page_last               4847
_journal_paper_doi               10.1039/d5cc00639b
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C47.5 H61 B0.5 Cl0.5 Ge O S0.5'
_chemical_formula_weight         759.71
_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
;
2025-01-30 deposited with the CCDC.	2025-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                99.6780(10)
_cell_angle_beta                 103.1800(10)
_cell_angle_gamma                100.5880(10)
_cell_formula_units_Z            4
_cell_length_a                   14.7736(3)
_cell_length_b                   15.1370(3)
_cell_length_c                   20.2706(3)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      3.12
_cell_volume                     4232.79(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  Platon,Wingx,Shelxle
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.983
_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  0.0538
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            72401
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.729
_diffrn_reflns_theta_min         2.946
_exptl_absorpt_coefficient_mu    0.813
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_description       prism
_exptl_crystal_F_000             1620
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.342
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     966
_refine_ls_number_reflns         19557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0414
_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)+(0.0429P)²+2.4023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.1002
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14535
_reflns_number_total             19557
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc00639b3.cif
_cod_data_source_block           RK310_0m_a
_cod_depositor_comments
'Adding full bibliography for 7134290--7134293.cif.'
_cod_original_cell_volume        4232.78(14)
_cod_original_formula_sum        'C47.50 H61 B0.50 Cl0.50 Ge O S0.50'
_cod_database_code               7134290
_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 0.65452(2) 0.86664(2) 0.24169(2) 0.01229(6) Uani 1 1 d . . . . .
Ge2 Ge 0.77908(2) 0.65000(2) 0.33007(2) 0.01319(6) Uani 1 1 d . . . . .
Cl1 Cl 0.53336(4) 0.79808(4) 0.27408(3) 0.01910(12) Uani 1 1 d . . . . .
S1 S 0.85777(4) 0.78930(4) 0.25647(3) 0.01772(12) Uani 1 1 d . . . . .
O1 O 0.74708(11) 0.85347(9) 0.38558(7) 0.0128(3) Uani 1 1 d . . . . .
C2 C 0.82534(15) 0.73843(14) 0.41998(11) 0.0129(4) Uani 1 1 d . . . . .
C3 C 0.81220(15) 0.82815(14) 0.43561(11) 0.0122(4) Uani 1 1 d . . . . .
C4 C 0.72646(15) 0.96705(14) 0.32042(11) 0.0147(4) Uani 1 1 d . . . . .
C5 C 0.79826(17) 1.12772(15) 0.37432(12) 0.0189(5) Uani 1 1 d . . . . .
H5 H 0.813227 1.190116 0.370506 0.023 Uiso 1 1 calc R U . . .
C6 C 0.86028(15) 0.89027(14) 0.49856(11) 0.0134(4) Uani 1 1 d . . . . .
C7 C 0.74577(16) 1.05976(14) 0.31628(12) 0.0166(5) Uani 1 1 d . . . . .
H7 H 0.722763 1.076275 0.273422 0.020 Uiso 1 1 calc R U . . .
C8 C 0.86659(16) 0.67159(14) 0.26761(11) 0.0147(4) Uani 1 1 d . . . . .
H8 H 0.932797 0.663302 0.285086 0.018 Uiso 1 1 calc R U . . .
C9 C 0.54901(16) 0.67539(15) 0.45693(12) 0.0184(5) Uani 1 1 d . . . . .
H9 H 0.553504 0.714620 0.499953 0.022 Uiso 1 1 calc R U . . .
C10 C 0.76298(15) 0.94659(14) 0.38416(11) 0.0137(4) Uani 1 1 d . . . . .
C11 C 0.83418(16) 0.98348(14) 0.51292(11) 0.0150(4) Uani 1 1 d . . . . .
C12 C 0.91311(17) 1.05532(15) 0.56867(12) 0.0198(5) Uani 1 1 d . . . . .
H12A H 0.970921 1.066777 0.552455 0.030 Uiso 1 1 calc R U . . .
H12B H 0.926989 1.032426 0.611456 0.030 Uiso 1 1 calc R U . . .
H12C H 0.891981 1.112785 0.577824 0.030 Uiso 1 1 calc R U . . .
C13 C 0.60411(15) 0.92901(14) 0.16820(11) 0.0132(4) Uani 1 1 d . . . . .
C14 C 0.72409(18) 0.71172(16) 0.57155(12) 0.0230(5) Uani 1 1 d . . . . .
H14A H 0.745531 0.757421 0.546052 0.034 Uiso 1 1 calc R U . . .
H14B H 0.778213 0.708513 0.608687 0.034 Uiso 1 1 calc R U . . .
H14C H 0.674163 0.729695 0.591783 0.034 Uiso 1 1 calc R U . . .
C15 C 0.93874(16) 0.77284(15) 0.53402(12) 0.0176(5) Uani 1 1 d . . . . .
H15 H 0.982183 0.753528 0.567823 0.021 Uiso 1 1 calc R U . . .
C16 C 0.88838(16) 0.71218(15) 0.47167(11) 0.0166(5) Uani 1 1 d . . . . .
H16 H 0.896983 0.650982 0.463858 0.020 Uiso 1 1 calc R U . . .
C17 C 0.75417(16) 0.52583(14) 0.35169(11) 0.0149(4) Uani 1 1 d . . . . .
C18 C 0.66049(16) 0.94775(14) 0.12229(11) 0.0151(4) Uani 1 1 d . . . . .
C19 C 0.74179(17) 0.96859(16) 0.53728(12) 0.0210(5) Uani 1 1 d . . . . .
H19A H 0.721090 1.026591 0.544092 0.031 Uiso 1 1 calc R U . . .
H19B H 0.754170 0.948107 0.581167 0.031 Uiso 1 1 calc R U . . .
H19C H 0.691522 0.921645 0.502029 0.031 Uiso 1 1 calc R U . . .
C20 C 0.47846(16) 0.67593(15) 0.39886(12) 0.0187(5) Uani 1 1 d . . . . .
C21 C 0.64089(17) 1.00991(15) 0.08020(12) 0.0199(5) Uani 1 1 d . . . . .
H21 H 0.679281 1.022574 0.049634 0.024 Uiso 1 1 calc R U . . .
C22 C 0.56660(18) 1.05330(15) 0.08223(12) 0.0210(5) Uani 1 1 d . . . . .
H22 H 0.556262 1.098070 0.055399 0.025 Uiso 1 1 calc R U . . .
C23 C 0.92536(16) 0.86189(15) 0.54681(11) 0.0168(5) Uani 1 1 d . . . . .
H23 H 0.961101 0.903882 0.589010 0.020 Uiso 1 1 calc R U . . .
C24 C 0.67973(16) 0.50357(14) 0.38381(12) 0.0164(5) Uani 1 1 d . . . . .
C25 C 0.61391(16) 0.61898(14) 0.45437(12) 0.0165(5) Uani 1 1 d . . . . .
C26 C 0.81096(15) 1.01356(14) 0.44425(11) 0.0142(4) Uani 1 1 d . . . . .
C27 C 0.88234(16) 0.46381(14) 0.29894(12) 0.0163(5) Uani 1 1 d . . . . .
C28 C 0.86622(17) 1.04787(15) 0.17805(12) 0.0206(5) Uani 1 1 d . . . . .
H28 H 0.808960 1.065721 0.189826 0.025 Uiso 1 1 calc R U . . .
C29 C 0.73867(17) 0.90013(15) 0.11280(11) 0.0175(5) Uani 1 1 d . . . . .
C30 C 0.53264(16) 0.55729(15) 0.33091(12) 0.0178(5) Uani 1 1 d . . . . .
C31 C 0.83505(17) 0.94830(15) 0.13660(11) 0.0181(5) Uani 1 1 d . . . . .
C32 C 0.80526(18) 0.60246(15) 0.20403(12) 0.0211(5) Uani 1 1 d . . . . .
H32 H 0.830581 0.565212 0.173661 0.025 Uiso 1 1 calc R U . . .
C33 C 0.74527(19) 0.36520(17) 0.19612(14) 0.0313(6) Uani 1 1 d . . . . .
H33 H 0.706160 0.396824 0.222269 0.038 Uiso 1 1 calc R U . . .
C34 C 0.81156(16) 0.46167(14) 0.34244(12) 0.0160(5) Uani 1 1 d . . . . .
C35 C 0.88245(17) 0.81457(16) 0.08181(12) 0.0211(5) Uani 1 1 d . . . . .
C36 C 0.79886(17) 0.38336(15) 0.37043(12) 0.0199(5) Uani 1 1 d . . . . .
H36 H 0.840016 0.342497 0.366474 0.024 Uiso 1 1 calc R U . . .
C37 C 0.72808(17) 0.36374(15) 0.40368(13) 0.0223(5) Uani 1 1 d . . . . .
H37 H 0.721475 0.310800 0.423143 0.027 Uiso 1 1 calc R U . . .
C38 C 0.82881(16) 1.10498(14) 0.43759(12) 0.0173(5) Uani 1 1 d . . . . .
H38 H 0.862569 1.152419 0.477266 0.021 Uiso 1 1 calc R U . . .
C39 C 0.94237(18) 1.05920(18) 0.24618(13) 0.0278(6) Uani 1 1 d . . . . .
H39A H 1.001239 1.047067 0.236001 0.042 Uiso 1 1 calc R U . . .
H39B H 0.919344 1.015560 0.272671 0.042 Uiso 1 1 calc R U . . .
H39C H 0.955291 1.122226 0.273494 0.042 Uiso 1 1 calc R U . . .
C40 C 0.71161(18) 0.59785(15) 0.19380(12) 0.0215(5) Uani 1 1 d . . . . .
H40 H 0.664898 0.555055 0.156408 0.026 Uiso 1 1 calc R U . . .
C41 C 0.90511(17) 0.90413(16) 0.12054(12) 0.0201(5) Uani 1 1 d . . . . .
H41 H 0.970241 0.936537 0.136684 0.024 Uiso 1 1 calc R U . . .
C42 C 0.68402(16) 0.61721(15) 0.52175(12) 0.0187(5) Uani 1 1 d . . . . .
H42 H 0.738792 0.594113 0.509841 0.022 Uiso 1 1 calc R U . . .
C43 C 0.60838(16) 0.56258(14) 0.38960(12) 0.0162(5) Uani 1 1 d . . . . .
C44 C 0.66694(17) 0.42239(15) 0.40819(12) 0.0207(5) Uani 1 1 d . . . . .
H44 H 0.615494 0.407186 0.428180 0.025 Uiso 1 1 calc R U . . .
C45 C 0.84965(18) 0.41304(15) 0.22937(13) 0.0224(5) Uani 1 1 d . . . . .
C46 C 0.68537(17) 0.66553(15) 0.24593(11) 0.0178(5) Uani 1 1 d . . . . .
H46 H 0.616732 0.653168 0.246524 0.021 Uiso 1 1 calc R U . . .
C47 C 0.51546(17) 0.48691(15) 0.26312(12) 0.0213(5) Uani 1 1 d . . . . .
H47 H 0.579182 0.482654 0.255464 0.026 Uiso 1 1 calc R U . . .
C48 C 0.46967(17) 0.61455(15) 0.33693(12) 0.0192(5) Uani 1 1 d . . . . .
H48 H 0.419086 0.611656 0.297528 0.023 Uiso 1 1 calc R U . . .
C49 C 1.07745(17) 0.64577(15) 0.41920(12) 0.0210(5) Uani 1 1 d . . . . .
H49A H 1.130458 0.647951 0.397497 0.031 Uiso 1 1 calc R U . . .
H49B H 1.102785 0.669903 0.469406 0.031 Uiso 1 1 calc R U . . .
H49C H 1.035323 0.683329 0.399677 0.031 Uiso 1 1 calc R U . . .
C50 C 0.55334(18) 1.07080(18) 0.37981(12) 0.0265(6) Uani 1 1 d . . . . .
H50A H 0.577889 1.015135 0.381849 0.040 Uiso 1 1 calc R U . . .
H50B H 0.501830 1.069394 0.402983 0.040 Uiso 1 1 calc R U . . .
H50C H 0.605022 1.125292 0.403234 0.040 Uiso 1 1 calc R U . . .
C51 C 1.08290(19) 0.48741(17) 0.44004(13) 0.0259(5) Uani 1 1 d . . . . .
H51A H 1.044274 0.425007 0.433453 0.039 Uiso 1 1 calc R U . . .
H51B H 1.107838 0.515034 0.489811 0.039 Uiso 1 1 calc R U . . .
H51C H 1.136273 0.484616 0.419197 0.039 Uiso 1 1 calc R U . . .
C52 C 0.9021(2) 1.11259(17) 0.13406(14) 0.0303(6) Uani 1 1 d . . . . .
H52A H 0.958063 1.096196 0.121490 0.045 Uiso 1 1 calc R U . . .
H52B H 0.919739 1.176333 0.160832 0.045 Uiso 1 1 calc R U . . .
H52C H 0.851399 1.106590 0.091756 0.045 Uiso 1 1 calc R U . . .
C53 C 0.71385(17) 0.80905(15) 0.07219(12) 0.0198(5) Uani 1 1 d . . . . .
C54 C 0.50733(17) 1.03053(15) 0.12406(12) 0.0189(5) Uani 1 1 d . . . . .
H54 H 0.454738 1.058410 0.124133 0.023 Uiso 1 1 calc R U . . .
C55 C 0.98000(17) 0.50222(15) 0.32821(12) 0.0171(5) Uani 1 1 d . . . . .
C56 C 1.02090(16) 0.54608(15) 0.40517(11) 0.0169(5) Uani 1 1 d . . . . .
H56 H 0.966130 0.546203 0.426434 0.020 Uiso 1 1 calc R U . . .
C57 C 0.41172(17) 0.74111(16) 0.40238(13) 0.0234(5) Uani 1 1 d . . . . .
H57 H 0.373864 0.737580 0.353960 0.028 Uiso 1 1 calc R U . . .
C58 C 0.60980(18) 0.75833(16) 0.03791(13) 0.0241(5) Uani 1 1 d . . . . .
H58 H 0.569091 0.790440 0.062089 0.029 Uiso 1 1 calc R U . . .
C59 C 0.46599(19) 0.84103(16) 0.43372(13) 0.0241(5) Uani 1 1 d . . . . .
H59A H 0.511545 0.859392 0.407378 0.036 Uiso 1 1 calc R U . . .
H59B H 0.500581 0.846827 0.482210 0.036 Uiso 1 1 calc R U . . .
H59C H 0.420663 0.880979 0.431685 0.036 Uiso 1 1 calc R U . . .
C60 C 0.36257(17) 0.95853(16) 0.28923(12) 0.0205(5) Uani 1 1 d . . . . .
H60 H 0.359656 0.992291 0.332366 0.025 Uiso 1 1 calc R U . . .
C61 C 0.96125(18) 0.77062(17) 0.06395(13) 0.0264(6) Uani 1 1 d . . . . .
H61 H 1.023856 0.812085 0.092047 0.032 Uiso 1 1 calc R U . . .
C62 C 0.36836(18) 0.80663(16) 0.09158(13) 0.0251(5) Uani 1 1 d . . . . .
H62 H 0.431114 0.829384 0.082157 0.030 Uiso 1 1 calc R U . . .
C63 C 0.78708(18) 0.76838(16) 0.05857(12) 0.0221(5) Uani 1 1 d . . . . .
H63 H 0.770925 0.706759 0.032394 0.027 Uiso 1 1 calc R U . . .
C64 C 0.52334(16) 0.96757(14) 0.16598(11) 0.0152(4) Uani 1 1 d . . . . .
C65 C 0.91739(19) 0.40362(17) 0.19166(13) 0.0269(6) Uani 1 1 d . . . . .
H65 H 0.896034 0.368814 0.145145 0.032 Uiso 1 1 calc R U . . .
C66 C 0.7256(2) 0.26365(19) 0.20166(17) 0.0450(8) Uani 1 1 d . . . . .
H66A H 0.657554 0.235020 0.181081 0.068 Uiso 1 1 calc R U . . .
H66B H 0.743140 0.260227 0.250636 0.068 Uiso 1 1 calc R U . . .
H66C H 0.763600 0.231025 0.176780 0.068 Uiso 1 1 calc R U . . .
C67 C 0.29521(17) 0.83437(16) 0.19118(12) 0.0227(5) Uani 1 1 d . . . . .
H67 H 0.245581 0.782089 0.166273 0.027 Uiso 1 1 calc R U . . .
C68 C 0.37048(17) 0.86108(15) 0.16266(12) 0.0189(5) Uani 1 1 d . . . . .
C69 C 0.43938(16) 0.98841(15) 0.26316(12) 0.0168(5) Uani 1 1 d . . . . .
C70 C 0.4655(2) 0.39143(16) 0.26936(15) 0.0322(6) Uani 1 1 d . . . . .
H70A H 0.454415 0.346889 0.225602 0.048 Uiso 1 1 calc R U . . .
H70B H 0.404135 0.394497 0.279375 0.048 Uiso 1 1 calc R U . . .
H70C H 0.505952 0.372011 0.307080 0.048 Uiso 1 1 calc R U . . .
C71 C 0.29019(17) 0.88148(17) 0.25475(12) 0.0223(5) Uani 1 1 d . . . . .
C72 C 0.63586(19) 0.55011(17) 0.55995(14) 0.0274(6) Uani 1 1 d . . . . .
H72A H 0.581139 0.570881 0.571396 0.041 Uiso 1 1 calc R U . . .
H72B H 0.682000 0.548702 0.602776 0.041 Uiso 1 1 calc R U . . .
H72C H 0.613883 0.488206 0.529924 0.041 Uiso 1 1 calc R U . . .
C73 C 0.51470(17) 1.07482(15) 0.30385(12) 0.0197(5) Uani 1 1 d . . . . .
H73 H 0.569353 1.078993 0.282232 0.024 Uiso 1 1 calc R U . . .
C74 C 0.44446(16) 0.93864(15) 0.19962(11) 0.0155(4) Uani 1 1 d . . . . .
C75 C 0.7110(2) 0.3698(2) 0.11982(14) 0.0398(7) Uani 1 1 d . . . . .
H75A H 0.743287 0.333540 0.092067 0.060 Uiso 1 1 calc R U . . .
H75B H 0.725891 0.434012 0.115501 0.060 Uiso 1 1 calc R U . . .
H75C H 0.641760 0.344703 0.103070 0.060 Uiso 1 1 calc R U . . .
C76 C 0.45614(19) 0.51001(17) 0.19841(13) 0.0274(6) Uani 1 1 d . . . . .
H76A H 0.457603 0.467301 0.156790 0.041 Uiso 1 1 calc R U . . .
H76B H 0.482964 0.573265 0.196084 0.041 Uiso 1 1 calc R U . . .
H76C H 0.389950 0.504217 0.201034 0.041 Uiso 1 1 calc R U . . .
C77 C 1.01368(19) 0.44276(17) 0.21931(13) 0.0266(6) Uani 1 1 d . . . . .
C78 C 0.9583(2) 0.7638(2) -0.01269(14) 0.0403(7) Uani 1 1 d . . . . .
H78A H 0.897888 0.722869 -0.041666 0.060 Uiso 1 1 calc R U . . .
H78B H 1.011795 0.739053 -0.022448 0.060 Uiso 1 1 calc R U . . .
H78C H 0.963208 0.825197 -0.023072 0.060 Uiso 1 1 calc R U . . .
C79 C 0.9571(2) 0.6772(2) 0.08270(18) 0.0445(8) Uani 1 1 d . . . . .
H79A H 0.896557 0.634770 0.055654 0.067 Uiso 1 1 calc R U . . .
H79B H 0.961646 0.683857 0.132350 0.067 Uiso 1 1 calc R U . . .
H79C H 1.010444 0.652788 0.072183 0.067 Uiso 1 1 calc R U . . .
C80 C 1.04392(17) 0.49279(16) 0.28744(12) 0.0210(5) Uani 1 1 d . . . . .
H80 H 1.109757 0.521422 0.306977 0.025 Uiso 1 1 calc R U . . .
O2 O 0.11821(18) 0.0483(2) 0.13869(14) 0.0740(8) Uani 1 1 d . . . . .
C82 C 0.20572(18) 0.8542(2) 0.28424(13) 0.0319(6) Uani 1 1 d . . . . .
H82 H 0.228791 0.875385 0.335902 0.038 Uiso 1 1 calc R U . . .
C83 C 0.3416(2) 0.7120(2) 0.44432(19) 0.0440(8) Uani 1 1 d . . . . .
H83A H 0.298820 0.754245 0.445464 0.066 Uiso 1 1 calc R U . . .
H83B H 0.377319 0.713772 0.491824 0.066 Uiso 1 1 calc R U . . .
H83C H 0.303875 0.649207 0.422483 0.066 Uiso 1 1 calc R U . . .
C84 C 1.0845(2) 0.4267(2) 0.17643(14) 0.0351(7) Uani 1 1 d . . . . .
H84A H 1.047082 0.393510 0.128205 0.042 Uiso 0.584(13) 1 calc R U P A 1
H84B H 1.054916 0.364217 0.145674 0.042 Uiso 0.416(13) 1 calc R U P A 2
C85 C 0.1289(2) 0.9045(2) 0.25875(14) 0.0387(7) Uani 1 1 d . . . . .
H85A H 0.110345 0.890825 0.207861 0.058 Uiso 1 1 calc R U . . .
H85B H 0.153933 0.970986 0.276537 0.058 Uiso 1 1 calc R U . . .
H85C H 0.073045 0.884026 0.275432 0.058 Uiso 1 1 calc R U . . .
C86 C 0.2904(3) 0.8251(2) 0.03550(14) 0.0430(8) Uani 1 1 d . . . . .
H86A H 0.295091 0.796724 -0.010384 0.064 Uiso 1 1 calc R U . . .
H86B H 0.298311 0.891670 0.039709 0.064 Uiso 1 1 calc R U . . .
H86C H 0.227593 0.798668 0.041132 0.064 Uiso 1 1 calc R U . . .
C87 C 0.4762(2) 1.16175(18) 0.29908(18) 0.0439(8) Uani 1 1 d . . . . .
H87A H 0.454384 1.164571 0.250220 0.066 Uiso 1 1 calc R U . . .
H87B H 0.527005 1.216398 0.323854 0.066 Uiso 1 1 calc R U . . .
H87C H 0.422548 1.159767 0.320136 0.066 Uiso 1 1 calc R U . . .
B1 B 0.73169(19) 0.76630(18) 0.24263(13) 0.0169(5) Uani 1 1 d . . . . .
C89 C 0.1639(2) 0.7507(2) 0.26782(17) 0.0465(8) Uani 1 1 d . . . . .
H89A H 0.135814 0.728696 0.217653 0.070 Uiso 1 1 calc R U . . .
H89B H 0.114449 0.737578 0.292122 0.070 Uiso 1 1 calc R U . . .
H89C H 0.214697 0.719213 0.283142 0.070 Uiso 1 1 calc R U . . .
C90 C 0.3554(3) 0.70389(19) 0.08813(15) 0.0456(8) Uani 1 1 d . . . . .
H90A H 0.359253 0.672924 0.042696 0.068 Uiso 1 1 calc R U . . .
H90B H 0.292733 0.679097 0.094743 0.068 Uiso 1 1 calc R U . . .
H90C H 0.405671 0.693368 0.124745 0.068 Uiso 1 1 calc R U . . .
C91 C 0.5866(3) 0.6588(2) 0.04214(19) 0.0603(11) Uani 1 1 d . . . . .
H91A H 0.518931 0.631522 0.018779 0.090 Uiso 1 1 calc R U . . .
H91B H 0.599482 0.654561 0.090972 0.090 Uiso 1 1 calc R U . . .
H91C H 0.626165 0.625596 0.019431 0.090 Uiso 1 1 calc R U . . .
C92 C 0.5821(2) 0.7646(3) -0.03733(19) 0.0633(11) Uani 1 1 d . . . . .
H92A H 0.620699 0.733465 -0.062550 0.095 Uiso 1 1 calc R U . . .
H92B H 0.593298 0.829531 -0.040288 0.095 Uiso 1 1 calc R U . . .
H92C H 0.514271 0.735025 -0.057959 0.095 Uiso 1 1 calc R U . . .
C93 C 0.2511(3) 0.1536(2) 0.13583(17) 0.0494(8) Uani 1 1 d . . . . .
H93A H 0.320729 0.174082 0.157922 0.059 Uiso 1 1 calc R U . . .
H93B H 0.226729 0.206420 0.122167 0.059 Uiso 1 1 calc R U . . .
C94 C 0.2288(3) 0.0736(2) 0.0739(2) 0.0549(9) Uani 1 1 d . . . . .
H94A H 0.215136 0.094846 0.029821 0.066 Uiso 1 1 calc R U . . .
H94B H 0.282977 0.043258 0.075925 0.066 Uiso 1 1 calc R U . . .
C95 C 0.1432(3) 0.0096(2) 0.0793(2) 0.0677(12) Uani 1 1 d . . . . .
H95A H 0.089732 0.000606 0.037384 0.081 Uiso 1 1 calc R U . . .
H95B H 0.157393 -0.051044 0.083168 0.081 Uiso 1 1 calc R U . . .
C96 C 0.2002(4) 0.1136(4) 0.1824(2) 0.1017(19) Uani 1 1 d . . . . .
H96A H 0.241297 0.083315 0.212610 0.122 Uiso 1 1 calc R U . . .
H96B H 0.181479 0.162050 0.212192 0.122 Uiso 1 1 calc R U . . .
C200 C 1.1478(6) 0.3685(6) 0.2053(5) 0.0435(19) Uani 0.584(13) 1 d . . P A 1
H20N H 1.108861 0.308188 0.204244 0.065 Uiso 0.584(13) 1 calc R U P A 1
H20O H 1.183254 0.398610 0.253288 0.065 Uiso 0.584(13) 1 calc R U P A 1
H20P H 1.192857 0.360480 0.177226 0.065 Uiso 0.584(13) 1 calc R U P A 1
C201 C 1.1495(6) 0.5217(5) 0.1719(5) 0.049(2) Uani 0.584(13) 1 d . . P A 1
H20D H 1.189307 0.508774 0.140504 0.073 Uiso 0.584(13) 1 calc R U P A 1
H20E H 1.190500 0.553160 0.218229 0.073 Uiso 0.584(13) 1 calc R U P A 1
H20F H 1.108315 0.561078 0.154181 0.073 Uiso 0.584(13) 1 calc R U P A 1
C202 C 1.1775(9) 0.4173(12) 0.2177(6) 0.061(4) Uani 0.416(13) 1 d . . P A 2
H20G H 1.213884 0.394743 0.186273 0.092 Uiso 0.416(13) 1 calc R U P A 2
H20H H 1.166453 0.373434 0.247119 0.092 Uiso 0.416(13) 1 calc R U P A 2
H20I H 1.213744 0.477342 0.246949 0.092 Uiso 0.416(13) 1 calc R U P A 2
C203 C 1.0848(12) 0.4869(7) 0.1296(8) 0.066(5) Uani 0.416(13) 1 d . . P A 2
H20A H 1.124191 0.470871 0.098573 0.099 Uiso 0.416(13) 1 calc R U P A 2
H20B H 1.111213 0.550654 0.155914 0.099 Uiso 0.416(13) 1 calc R U P A 2
H20C H 1.019306 0.480822 0.102070 0.099 Uiso 0.416(13) 1 calc R U P A 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'
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 '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
C4 Ge1 C13 104.31(9) . . ?
C4 Ge1 B1 105.97(10) . . ?
C13 Ge1 B1 131.83(9) . . ?
C4 Ge1 Cl1 105.30(6) . . ?
C13 Ge1 Cl1 107.75(6) . . ?
B1 Ge1 Cl1 99.26(7) . . ?
C2 Ge2 C17 106.06(9) . . ?
C2 Ge2 C46 125.12(9) . . ?
C17 Ge2 C46 115.15(9) . . ?
C2 Ge2 C8 112.14(9) . . ?
C17 Ge2 C8 117.08(8) . . ?
C46 Ge2 C8 79.84(9) . . ?
B1 S1 C8 94.41(11) . . ?
C3 O1 C10 116.67(16) . . ?
C16 C2 C3 116.51(19) . . ?
C16 C2 Ge2 115.24(15) . . ?
C3 C2 Ge2 127.74(16) . . ?
O1 C3 C6 120.32(18) . . ?
O1 C3 C2 116.79(18) . . ?
C6 C3 C2 122.9(2) . . ?
C10 C4 C7 117.4(2) . . ?
C10 C4 Ge1 119.07(15) . . ?
C7 C4 Ge1 123.57(17) . . ?
C38 C5 C7 120.3(2) . . ?
C38 C5 H5 119.9 . . ?
C7 C5 H5 119.9 . . ?
C23 C6 C3 118.15(19) . . ?
C23 C6 C11 123.13(19) . . ?
C3 C6 C11 118.60(19) . . ?
C5 C7 C4 120.5(2) . . ?
C5 C7 H7 119.7 . . ?
C4 C7 H7 119.7 . . ?
C32 C8 S1 109.36(16) . . ?
C32 C8 Ge2 97.34(14) . . ?
S1 C8 Ge2 100.79(9) . . ?
C32 C8 H8 115.7 . . ?
S1 C8 H8 115.7 . . ?
Ge2 C8 H8 115.7 . . ?
C20 C9 C25 122.2(2) . . ?
C20 C9 H9 118.9 . . ?
C25 C9 H9 118.9 . . ?
C4 C10 O1 115.93(18) . . ?
C4 C10 C26 123.40(19) . . ?
O1 C10 C26 120.65(19) . . ?
C26 C11 C6 107.49(16) . . ?
C26 C11 C12 112.23(18) . . ?
C6 C11 C12 112.35(19) . . ?
C26 C11 C19 107.49(18) . . ?
C6 C11 C19 107.68(17) . . ?
C12 C11 C19 109.38(17) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C64 118.81(19) . . ?
C18 C13 Ge1 117.16(16) . . ?
C64 C13 Ge1 123.31(15) . . ?
C42 C14 H14A 109.5 . . ?
C42 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C42 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C23 119.7(2) . . ?
C16 C15 H15 120.2 . . ?
C23 C15 H15 120.2 . . ?
C15 C16 C2 122.0(2) . . ?
C15 C16 H16 119.0 . . ?
C2 C16 H16 119.0 . . ?
C24 C17 C34 118.13(19) . . ?
C24 C17 Ge2 117.81(15) . . ?
C34 C17 Ge2 123.82(16) . . ?
C21 C18 C13 119.7(2) . . ?
C21 C18 C29 116.85(19) . . ?
C13 C18 C29 123.33(19) . . ?
C11 C19 H19A 109.5 . . ?
C11 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C11 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C9 C20 C48 118.2(2) . . ?
C9 C20 C57 121.1(2) . . ?
C48 C20 C57 120.7(2) . . ?
C22 C21 C18 121.2(2) . . ?
C22 C21 H21 119.4 . . ?
C18 C21 H21 119.4 . . ?
C21 C22 C54 119.1(2) . . ?
C21 C22 H22 120.4 . . ?
C54 C22 H22 120.4 . . ?
C15 C23 C6 120.7(2) . . ?
C15 C23 H23 119.6 . . ?
C6 C23 H23 119.6 . . ?
C44 C24 C17 120.3(2) . . ?
C44 C24 C43 117.43(19) . . ?
C17 C24 C43 122.23(19) . . ?
C9 C25 C43 118.5(2) . . ?
C9 C25 C42 118.7(2) . . ?
C43 C25 C42 122.8(2) . . ?
C10 C26 C38 117.0(2) . . ?
C10 C26 C11 118.40(18) . . ?
C38 C26 C11 124.41(19) . . ?
C55 C27 C45 119.7(2) . . ?
C55 C27 C34 121.8(2) . . ?
C45 C27 C34 117.8(2) . . ?
C31 C28 C39 112.0(2) . . ?
C31 C28 C52 110.52(19) . . ?
C39 C28 C52 110.6(2) . . ?
C31 C28 H28 107.8 . . ?
C39 C28 H28 107.8 . . ?
C52 C28 H28 107.8 . . ?
C31 C29 C53 119.9(2) . . ?
C31 C29 C18 120.70(19) . . ?
C53 C29 C18 118.9(2) . . ?
C48 C30 C43 118.6(2) . . ?
C48 C30 C47 119.8(2) . . ?
C43 C30 C47 121.5(2) . . ?
C41 C31 C29 118.9(2) . . ?
C41 C31 C28 118.6(2) . . ?
C29 C31 C28 122.5(2) . . ?
C40 C32 C8 113.99(19) . . ?
C40 C32 H32 123.0 . . ?
C8 C32 H32 123.0 . . ?
C45 C33 C75 113.4(2) . . ?
C45 C33 C66 111.2(2) . . ?
C75 C33 C66 108.9(2) . . ?
C45 C33 H33 107.7 . . ?
C75 C33 H33 107.7 . . ?
C66 C33 H33 107.7 . . ?
C36 C34 C17 119.4(2) . . ?
C36 C34 C27 113.91(19) . . ?
C17 C34 C27 126.44(19) . . ?
C63 C35 C41 118.2(2) . . ?
C63 C35 C61 121.8(2) . . ?
C41 C35 C61 120.0(2) . . ?
C37 C36 C34 121.8(2) . . ?
C37 C36 H36 119.1 . . ?
C34 C36 H36 119.1 . . ?
C36 C37 C44 119.0(2) . . ?
C36 C37 H37 120.5 . . ?
C44 C37 H37 120.5 . . ?
C5 C38 C26 121.2(2) . . ?
C5 C38 H38 119.4 . . ?
C26 C38 H38 119.4 . . ?
C28 C39 H39A 109.5 . . ?
C28 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C28 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C32 C40 C46 115.3(2) . . ?
C32 C40 H40 122.4 . . ?
C46 C40 H40 122.4 . . ?
C35 C41 C31 122.1(2) . . ?
C35 C41 H41 119.0 . . ?
C31 C41 H41 119.0 . . ?
C25 C42 C14 113.72(19) . . ?
C25 C42 C72 110.23(19) . . ?
C14 C42 C72 108.45(19) . . ?
C25 C42 H42 108.1 . . ?
C14 C42 H42 108.1 . . ?
C72 C42 H42 108.1 . . ?
C30 C43 C25 119.9(2) . . ?
C30 C43 C24 119.70(19) . . ?
C25 C43 C24 120.3(2) . . ?
C37 C44 C24 121.0(2) . . ?
C37 C44 H44 119.5 . . ?
C24 C44 H44 119.5 . . ?
C65 C45 C27 118.2(2) . . ?
C65 C45 C33 119.7(2) . . ?
C27 C45 C33 122.1(2) . . ?
C40 C46 B1 109.07(18) . . ?
C40 C46 Ge2 95.89(15) . . ?
B1 C46 Ge2 100.35(15) . . ?
C40 C46 H46 116.2 . . ?
B1 C46 H46 116.2 . . ?
Ge2 C46 H46 116.2 . . ?
C30 C47 C76 115.04(19) . . ?
C30 C47 C70 110.1(2) . . ?
C76 C47 C70 108.1(2) . . ?
C30 C47 H47 107.8 . . ?
C76 C47 H47 107.8 . . ?
C70 C47 H47 107.8 . . ?
C30 C48 C20 122.2(2) . . ?
C30 C48 H48 118.9 . . ?
C20 C48 H48 118.9 . . ?
C56 C49 H49A 109.5 . . ?
C56 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C56 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C73 C50 H50A 109.5 . . ?
C73 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C73 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C56 C51 H51A 109.5 . . ?
C56 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C56 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C28 C52 H52A 109.5 . . ?
C28 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C28 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C63 C53 C29 118.5(2) . . ?
C63 C53 C58 119.6(2) . . ?
C29 C53 C58 121.7(2) . . ?
C22 C54 C64 121.5(2) . . ?
C22 C54 H54 119.3 . . ?
C64 C54 H54 119.3 . . ?
C27 C55 C80 119.5(2) . . ?
C27 C55 C56 122.05(19) . . ?
C80 C55 C56 118.2(2) . . ?
C55 C56 C49 113.21(18) . . ?
C55 C56 C51 109.69(18) . . ?
C49 C56 C51 110.6(2) . . ?
C55 C56 H56 107.7 . . ?
C49 C56 H56 107.7 . . ?
C51 C56 H56 107.7 . . ?
C20 C57 C59 112.3(2) . . ?
C20 C57 C83 110.7(2) . . ?
C59 C57 C83 109.4(2) . . ?
C20 C57 H57 108.1 . . ?
C59 C57 H57 108.1 . . ?
C83 C57 H57 108.1 . . ?
C91 C58 C92 109.0(2) . . ?
C91 C58 C53 114.7(2) . . ?
C92 C58 C53 110.3(2) . . ?
C91 C58 H58 107.5 . . ?
C92 C58 H58 107.5 . . ?
C53 C58 H58 107.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C71 C60 C69 122.6(2) . . ?
C71 C60 H60 118.7 . . ?
C69 C60 H60 118.7 . . ?
C79 C61 C35 112.3(2) . . ?
C79 C61 C78 111.1(2) . . ?
C35 C61 C78 110.7(2) . . ?
C79 C61 H61 107.5 . . ?
C35 C61 H61 107.5 . . ?
C78 C61 H61 107.5 . . ?
C90 C62 C86 110.6(2) . . ?
C90 C62 C68 112.9(2) . . ?
C86 C62 C68 110.0(2) . . ?
C90 C62 H62 107.7 . . ?
C86 C62 H62 107.7 . . ?
C68 C62 H62 107.7 . . ?
C35 C63 C53 122.4(2) . . ?
C35 C63 H63 118.8 . . ?
C53 C63 H63 118.8 . . ?
C54 C64 C13 119.3(2) . . ?
C54 C64 C74 115.12(19) . . ?
C13 C64 C74 125.22(19) . . ?
C77 C65 C45 122.8(2) . . ?
C77 C65 H65 118.6 . . ?
C45 C65 H65 118.6 . . ?
C33 C66 H66A 109.5 . . ?
C33 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C33 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C71 C67 C68 122.3(2) . . ?
C71 C67 H67 118.8 . . ?
C68 C67 H67 118.8 . . ?
C67 C68 C74 119.0(2) . . ?
C67 C68 C62 118.5(2) . . ?
C74 C68 C62 122.5(2) . . ?
C60 C69 C74 119.1(2) . . ?
C60 C69 C73 119.03(19) . . ?
C74 C69 C73 121.9(2) . . ?
C47 C70 H70A 109.5 . . ?
C47 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C47 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C60 C71 C67 117.6(2) . . ?
C60 C71 C82 120.3(2) . . ?
C67 C71 C82 122.0(2) . . ?
C42 C72 H72A 109.5 . . ?
C42 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C42 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C69 C73 C50 112.01(19) . . ?
C69 C73 C87 111.2(2) . . ?
C50 C73 C87 110.6(2) . . ?
C69 C73 H73 107.6 . . ?
C50 C73 H73 107.6 . . ?
C87 C73 H73 107.6 . . ?
C69 C74 C68 119.5(2) . . ?
C69 C74 C64 122.89(19) . . ?
C68 C74 C64 117.54(19) . . ?
C33 C75 H75A 109.5 . . ?
C33 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C33 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C47 C76 H76A 109.5 . . ?
C47 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C47 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C65 C77 C80 118.0(2) . . ?
C65 C77 C84 120.2(2) . . ?
C80 C77 C84 121.7(2) . . ?
C61 C78 H78A 109.5 . . ?
C61 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C61 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C61 C79 H79A 109.5 . . ?
C61 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C61 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 C55 121.8(2) . . ?
C77 C80 H80 119.1 . . ?
C55 C80 H80 119.1 . . ?
C95 O2 C96 107.3(3) . . ?
C85 C82 C71 109.6(2) . . ?
C85 C82 C89 110.5(2) . . ?
C71 C82 C89 113.8(2) . . ?
C85 C82 H82 107.6 . . ?
C71 C82 H82 107.6 . . ?
C89 C82 H82 107.6 . . ?
C57 C83 H83A 109.5 . . ?
C57 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C57 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C203 C84 C202 118.4(7) . . ?
C203 C84 C77 110.3(4) . . ?
C202 C84 C77 113.9(5) . . ?
C200 C84 C77 111.5(4) . . ?
C200 C84 C201 109.0(4) . . ?
C77 C84 C201 112.0(3) . . ?
C200 C84 H84A 108.1 . . ?
C77 C84 H84A 108.1 . . ?
C201 C84 H84A 108.1 . . ?
C203 C84 H84B 104.2 . . ?
C202 C84 H84B 104.2 . . ?
C77 C84 H84B 104.2 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C62 C86 H86A 109.5 . . ?
C62 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C62 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C73 C87 H87A 109.5 . . ?
C73 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C73 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C46 B1 S1 114.03(17) . . ?
C46 B1 Ge1 121.13(17) . . ?
S1 B1 Ge1 123.79(14) . . ?
C82 C89 H89A 109.5 . . ?
C82 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C82 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C62 C90 H90A 109.5 . . ?
C62 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C62 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C58 C91 H91A 109.5 . . ?
C58 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C58 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C58 C92 H92A 109.5 . . ?
C58 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C58 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C96 C93 C94 102.6(3) . . ?
C96 C93 H93A 111.3 . . ?
C94 C93 H93A 111.3 . . ?
C96 C93 H93B 111.3 . . ?
C94 C93 H93B 111.3 . . ?
H93A C93 H93B 109.2 . . ?
C95 C94 C93 104.9(3) . . ?
C95 C94 H94A 110.8 . . ?
C93 C94 H94A 110.8 . . ?
C95 C94 H94B 110.8 . . ?
C93 C94 H94B 110.8 . . ?
H94A C94 H94B 108.9 . . ?
O2 C95 C94 108.0(3) . . ?
O2 C95 H95A 110.1 . . ?
C94 C95 H95A 110.1 . . ?
O2 C95 H95B 110.1 . . ?
C94 C95 H95B 110.1 . . ?
H95A C95 H95B 108.4 . . ?
O2 C96 C93 106.0(3) . . ?
O2 C96 H96A 110.5 . . ?
C93 C96 H96A 110.5 . . ?
O2 C96 H96B 110.5 . . ?
C93 C96 H96B 110.5 . . ?
H96A C96 H96B 108.7 . . ?
C84 C200 H20N 109.5 . . ?
C84 C200 H20O 109.5 . . ?
H20N C200 H20O 109.5 . . ?
C84 C200 H20P 109.5 . . ?
H20N C200 H20P 109.5 . . ?
H20O C200 H20P 109.5 . . ?
C84 C201 H20D 109.5 . . ?
C84 C201 H20E 109.5 . . ?
H20D C201 H20E 109.5 . . ?
C84 C201 H20F 109.5 . . ?
H20D C201 H20F 109.5 . . ?
H20E C201 H20F 109.5 . . ?
C84 C202 H20G 109.5 . . ?
C84 C202 H20H 109.5 . . ?
H20G C202 H20H 109.5 . . ?
C84 C202 H20I 109.5 . . ?
H20G C202 H20I 109.5 . . ?
H20H C202 H20I 109.5 . . ?
C84 C203 H20A 109.5 . . ?
C84 C203 H20B 109.5 . . ?
H20A C203 H20B 109.5 . . ?
C84 C203 H20C 109.5 . . ?
H20A C203 H20C 109.5 . . ?
H20B C203 H20C 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 C4 1.950(2) . ?
Ge1 C13 1.972(2) . ?
Ge1 B1 2.060(3) . ?
Ge1 Cl1 2.1896(6) . ?
Ge2 C2 1.964(2) . ?
Ge2 C17 1.989(2) . ?
Ge2 C46 2.015(2) . ?
Ge2 C8 2.028(2) . ?
S1 B1 1.778(3) . ?
S1 C8 1.857(2) . ?
O1 C3 1.386(3) . ?
O1 C10 1.392(2) . ?
C2 C16 1.398(3) . ?
C2 C3 1.401(3) . ?
C3 C6 1.398(3) . ?
C4 C10 1.391(3) . ?
C4 C7 1.400(3) . ?
C5 C38 1.382(3) . ?
C5 C7 1.388(3) . ?
C5 H5 0.9500 . ?
C6 C23 1.389(3) . ?
C6 C11 1.529(3) . ?
C7 H7 0.9500 . ?
C8 C32 1.498(3) . ?
C8 H8 1.0000 . ?
C9 C20 1.385(3) . ?
C9 C25 1.400(3) . ?
C9 H9 0.9500 . ?
C10 C26 1.393(3) . ?
C11 C26 1.522(3) . ?
C11 C12 1.529(3) . ?
C11 C19 1.546(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.413(3) . ?
C13 C64 1.417(3) . ?
C14 C42 1.532(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.387(3) . ?
C15 C23 1.388(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C24 1.418(3) . ?
C17 C34 1.418(3) . ?
C18 C21 1.398(3) . ?
C18 C29 1.501(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C48 1.395(3) . ?
C20 C57 1.522(3) . ?
C21 C22 1.384(3) . ?
C21 H21 0.9500 . ?
C22 C54 1.389(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C44 1.397(3) . ?
C24 C43 1.513(3) . ?
C25 C43 1.417(3) . ?
C25 C42 1.522(3) . ?
C26 C38 1.396(3) . ?
C27 C55 1.399(3) . ?
C27 C45 1.415(3) . ?
C27 C34 1.513(3) . ?
C28 C31 1.527(3) . ?
C28 C39 1.531(3) . ?
C28 C52 1.534(3) . ?
C28 H28 1.0000 . ?
C29 C31 1.407(3) . ?
C29 C53 1.417(3) . ?
C30 C48 1.394(3) . ?
C30 C43 1.415(3) . ?
C30 C47 1.529(3) . ?
C31 C41 1.400(3) . ?
C32 C40 1.338(3) . ?
C32 H32 0.9500 . ?
C33 C45 1.519(3) . ?
C33 C75 1.531(4) . ?
C33 C66 1.539(4) . ?
C33 H33 1.0000 . ?
C34 C36 1.398(3) . ?
C35 C63 1.386(3) . ?
C35 C41 1.386(3) . ?
C35 C61 1.525(3) . ?
C36 C37 1.382(3) . ?
C36 H36 0.9500 . ?
C37 C44 1.385(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C46 1.512(3) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C72 1.545(3) . ?
C42 H42 1.0000 . ?
C44 H44 0.9500 . ?
C45 C65 1.404(3) . ?
C46 B1 1.572(3) . ?
C46 H46 1.0000 . ?
C47 C76 1.534(3) . ?
C47 C70 1.537(3) . ?
C47 H47 1.0000 . ?
C48 H48 0.9500 . ?
C49 C56 1.530(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C73 1.531(3) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C56 1.530(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C63 1.396(3) . ?
C53 C58 1.528(3) . ?
C54 C64 1.396(3) . ?
C54 H54 0.9500 . ?
C55 C80 1.400(3) . ?
C55 C56 1.521(3) . ?
C56 H56 1.0000 . ?
C57 C59 1.527(3) . ?
C57 C83 1.533(3) . ?
C57 H57 1.0000 . ?
C58 C91 1.503(4) . ?
C58 C92 1.510(4) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C71 1.385(3) . ?
C60 C69 1.392(3) . ?
C60 H60 0.9500 . ?
C61 C79 1.519(4) . ?
C61 C78 1.530(4) . ?
C61 H61 1.0000 . ?
C62 C90 1.519(4) . ?
C62 C86 1.525(4) . ?
C62 C68 1.526(3) . ?
C62 H62 1.0000 . ?
C63 H63 0.9500 . ?
C64 C74 1.513(3) . ?
C65 C77 1.380(4) . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C71 1.389(3) . ?
C67 C68 1.393(3) . ?
C67 H67 0.9500 . ?
C68 C74 1.412(3) . ?
C69 C74 1.404(3) . ?
C69 C73 1.521(3) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C82 1.523(3) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C87 1.535(3) . ?
C73 H73 1.0000 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C80 1.387(3) . ?
C77 C84 1.532(3) . ?
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 H80 0.9500 . ?
O2 C95 1.405(4) . ?
O2 C96 1.416(5) . ?
C82 C85 1.522(4) . ?
C82 C89 1.524(4) . ?
C82 H82 1.0000 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C203 1.423(10) . ?
C84 C202 1.482(13) . ?
C84 C200 1.489(8) . ?
C84 C201 1.604(8) . ?
C84 H84A 1.0000 . ?
C84 H84B 1.0000 . ?
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 . ?
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 C96 1.475(5) . ?
C93 C94 1.519(4) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.482(4) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C200 H20N 0.9800 . ?
C200 H20O 0.9800 . ?
C200 H20P 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 H20A 0.9800 . ?
C203 H20B 0.9800 . ?
C203 H20C 0.9800 . ?
