# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SC24_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2504370'
loop_
_audit_author_name
_audit_author_address
'Dr. Hartmut Schubert'
;Eberhard Karls Universitaet Tuebingen
Germany
;
_audit_update_record             
;
2025-11-20 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;

_vrf_PLAT910_SC24_0m_a           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 
RESPONSE: Reflections effected by the beamstop were omitted  
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C97 H134 B Cl Ge2 K2 O'
_chemical_formula_weight         1585.67

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'
K K 0.2009 0.2494 '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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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'

_cell_length_a                   15.3084(4)
_cell_length_b                   15.6697(4)
_cell_length_c                   20.0999(5)
_cell_angle_alpha                80.7170(10)
_cell_angle_beta                 86.3170(10)
_cell_angle_gamma                72.3980(10)
_cell_volume                     4535.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9166
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      28.21

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_F_000             1696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    0.828
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7081
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            189066
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.234
_diffrn_reflns_theta_max         28.344
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             22161
_reflns_number_gt                18128
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  Platon,Wingx,Shelxle,DSR
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0559P)²+3.1751P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22161
_refine_ls_number_parameters     1067
_refine_ls_number_restraints     495
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1091
_refine_ls_wR_factor_gt          0.1017
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge2 Ge 0.41639(12) 0.27224(8) 0.75588(8) 0.0151(2) Uani 0.907(10) 1 d . U P A 1
Ge20 Ge 0.3936(13) 0.2600(7) 0.7685(7) 0.0185(17) Uani 0.093(10) 1 d . U P A 2
Ge1 Ge 0.20512(2) 0.43677(2) 0.69589(2) 0.02478(6) Uani 1 1 d . . . . .
K2 K 0.42570(3) 0.48615(3) 0.71548(2) 0.02912(10) Uani 1 1 d . . . . .
K1 K 0.17884(4) 0.23745(4) 0.78394(2) 0.03750(12) Uani 1 1 d . . . . .
Cl1 Cl 0.29901(3) 0.44065(3) 0.82927(2) 0.02329(9) Uani 1 1 d . . . . .
O1 O 0.27024(8) 0.24985(8) 0.66621(6) 0.0181(2) Uani 1 1 d . . . . .
C2 C 0.12976(11) 0.63577(12) 0.66791(8) 0.0180(3) Uani 1 1 d . . . . .
C3 C 0.11086(11) 0.55486(11) 0.69604(8) 0.0164(3) Uani 1 1 d . . . . .
C4 C 0.47884(11) 0.19440(11) 0.83967(8) 0.0153(3) Uani 1 1 d . . . . .
C5 C 0.57120(13) 0.44600(13) 0.86581(9) 0.0236(4) Uani 1 1 d . . . . .
H5 H 0.554115 0.488497 0.896632 0.028 Uiso 1 1 calc R U . . .
C6 C 0.45896(12) 0.11596(11) 0.87351(8) 0.0172(3) Uani 1 1 d . . . . .
C7 C 0.60611(13) 0.06380(13) 0.92890(10) 0.0256(4) Uani 1 1 d . . . . .
H7 H 0.650438 0.018139 0.956269 0.031 Uiso 1 1 calc R U . . .
C8 C 0.52346(13) 0.05113(12) 0.91604(9) 0.0215(4) Uani 1 1 d . . . . .
H8 H 0.510255 -0.002710 0.936529 0.026 Uiso 1 1 calc R U . . .
C9 C 0.55334(12) 0.36291(12) 0.88303(9) 0.0211(4) Uani 1 1 d . . . . .
C10 C 0.36168(13) 0.14392(12) 0.59713(9) 0.0215(4) Uani 1 1 d . . . . .
C11 C 0.61337(12) 0.46854(12) 0.80475(9) 0.0214(4) Uani 1 1 d . . . . .
C12 C 0.01841(12) 0.55873(12) 0.71307(8) 0.0187(3) Uani 1 1 d . . . . .
C13 C 0.42396(12) 0.17927(11) 0.69697(8) 0.0181(3) Uani 1 1 d . . . . .
C14 C 0.35449(12) 0.18880(11) 0.65258(9) 0.0180(3) Uani 1 1 d . . . . .
C15 C 0.30849(12) 0.22921(12) 0.94821(9) 0.0217(4) Uani 1 1 d . . . . .
H15 H 0.346728 0.260009 0.916759 0.026 Uiso 1 1 calc R U . . .
C16 C 0.22168(11) 0.30204(12) 0.61004(8) 0.0181(3) Uani 1 1 d . . . . .
C17 C 0.63717(12) 0.40530(13) 0.76052(10) 0.0228(4) Uani 1 1 d . . . . .
H17 H 0.684984 0.411371 0.725294 0.027 Uiso 1 1 calc R U . . .
C18 C 0.22118(12) 0.26178(13) 0.55337(9) 0.0212(4) Uani 1 1 d . . . . .
C19 C 0.44676(14) 0.08317(13) 0.58550(10) 0.0258(4) Uani 1 1 d . . . . .
H19 H 0.455935 0.051968 0.547638 0.031 Uiso 1 1 calc R U . . .
C20 C 0.12198(12) 0.44256(13) 0.56263(9) 0.0216(4) Uani 1 1 d . . . . .
H20 H 0.087346 0.503621 0.564854 0.026 Uiso 1 1 calc R U . . .
C21 C 0.11770(13) 0.40484(14) 0.50532(9) 0.0254(4) Uani 1 1 d . . . . .
H21 H 0.079836 0.440511 0.469211 0.030 Uiso 1 1 calc R U . . .
C22 C 0.17688(11) 0.39168(12) 0.61750(9) 0.0178(3) Uani 1 1 d . . . . .
C23 C -0.00524(12) 0.48410(12) 0.76119(9) 0.0203(3) Uani 1 1 d . . . . .
C24 C 0.25676(12) 0.68452(12) 0.70978(9) 0.0206(3) Uani 1 1 d . . . . .
C25 C 0.57782(12) 0.29979(12) 0.83748(9) 0.0190(3) Uani 1 1 d . . . . .
C26 C 0.27476(13) 0.16163(13) 0.55645(9) 0.0243(4) Uani 1 1 d . . . . .
C27 C 0.62298(13) 0.14416(13) 0.90117(10) 0.0242(4) Uani 1 1 d . . . . .
H27 H 0.678022 0.154957 0.911571 0.029 Uiso 1 1 calc R U . . .
C28 C 0.56006(11) 0.20969(11) 0.85805(9) 0.0176(3) Uani 1 1 d . . . . .
C29 C 0.27864(13) 0.63067(13) 0.60112(9) 0.0229(4) Uani 1 1 d . . . . .
C30 C 0.51824(14) 0.06826(13) 0.62939(10) 0.0273(4) Uani 1 1 d . . . . .
H30 H 0.575593 0.025487 0.621891 0.033 Uiso 1 1 calc R U . . .
C31 C -0.00215(13) 0.48678(13) 0.83072(9) 0.0232(4) Uani 1 1 d . . . . .
C32 C 0.29561(12) 0.15288(12) 0.91504(9) 0.0214(4) Uani 1 1 d . . . . .
C33 C 0.22531(12) 0.64696(12) 0.66013(9) 0.0188(3) Uani 1 1 d . . . . .
C34 C 0.05760(13) 0.71438(12) 0.64902(10) 0.0241(4) Uani 1 1 d . . . . .
H34 H 0.070743 0.768367 0.628838 0.029 Uiso 1 1 calc R U . . .
C35 C 0.39027(13) 0.69544(13) 0.63867(10) 0.0242(4) Uani 1 1 d . . . . .
C36 C 0.16768(13) 0.31607(14) 0.49985(9) 0.0261(4) Uani 1 1 d . . . . .
H36 H 0.165472 0.292257 0.459627 0.031 Uiso 1 1 calc R U . . .
C37 C 0.33804(13) 0.70856(12) 0.69753(9) 0.0224(4) Uani 1 1 d . . . . .
H37 H 0.355779 0.742096 0.730153 0.027 Uiso 1 1 calc R U . . .
C38 C 0.42410(14) -0.03244(13) 0.80897(10) 0.0260(4) Uani 1 1 d . . . . .
H38 H 0.476018 -0.005767 0.799001 0.031 Uiso 1 1 calc R U . . .
C39 C 0.01834(14) 0.56506(14) 0.85639(10) 0.0277(4) Uani 1 1 d . . . . .
H39 H 0.045979 0.598105 0.818163 0.033 Uiso 1 1 calc R U . . .
C40 C 0.47372(14) 0.72969(15) 0.62484(11) 0.0313(4) Uani 1 1 d . . . . .
H40 H 0.493340 0.738581 0.669082 0.038 Uiso 1 1 calc R U . . .
C41 C 0.24614(14) 0.59300(15) 0.54560(10) 0.0296(4) Uani 1 1 d . . . . .
H41 H 0.197396 0.565698 0.565562 0.036 Uiso 1 1 calc R U . . .
C42 C 0.63670(13) 0.55743(13) 0.78826(10) 0.0249(4) Uani 1 1 d . . . . .
H42 H 0.648437 0.568083 0.738543 0.030 Uiso 1 1 calc R U . . .
C43 C 0.36555(12) 0.10159(11) 0.87499(9) 0.0188(3) Uani 1 1 d . . . . .
C44 C -0.05545(13) 0.34969(13) 0.78834(10) 0.0259(4) Uani 1 1 d . . . . .
H44 H -0.073749 0.303034 0.773746 0.031 Uiso 1 1 calc R U . . .
C45 C 0.36094(16) 0.19147(14) 1.01418(10) 0.0333(5) Uani 1 1 d . . . . .
H45A H 0.422093 0.152052 1.004612 0.050 Uiso 1 1 calc R U . . .
H45B H 0.327508 0.156591 1.044832 0.050 Uiso 1 1 calc R U . . .
H45C H 0.366750 0.241649 1.035264 0.050 Uiso 1 1 calc R U . . .
C46 C 0.35981(13) 0.65463(14) 0.59169(10) 0.0264(4) Uani 1 1 d . . . . .
H46 H 0.392765 0.649912 0.547217 0.032 Uiso 1 1 calc R U . . .
C47 C 0.43137(14) 0.41796(15) 0.97253(10) 0.0307(4) Uani 1 1 d . . . . .
H47A H 0.452181 0.470619 0.975147 0.046 Uiso 1 1 calc R U . . .
H47B H 0.406535 0.398391 1.016531 0.046 Uiso 1 1 calc R U . . .
H47C H 0.383583 0.434329 0.938593 0.046 Uiso 1 1 calc R U . . .
C48 C -0.05189(12) 0.63792(13) 0.69315(10) 0.0240(4) Uani 1 1 d . . . . .
H48 H -0.113787 0.639257 0.702960 0.029 Uiso 1 1 calc R U . . .
C49 C -0.02394(13) 0.41923(13) 0.87725(9) 0.0258(4) Uani 1 1 d . . . . .
H49 H -0.020650 0.420898 0.924035 0.031 Uiso 1 1 calc R U . . .
C50 C 0.50713(13) 0.11491(12) 0.68400(9) 0.0235(4) Uani 1 1 d . . . . .
H50 H 0.557056 0.102976 0.713328 0.028 Uiso 1 1 calc R U . . .
C51 C -0.05025(13) 0.34970(13) 0.85726(10) 0.0253(4) Uani 1 1 d . . . . .
C52 C 0.21904(14) 0.30085(14) 0.96155(11) 0.0315(4) Uani 1 1 d . . . . .
H52A H 0.232676 0.351996 0.976338 0.047 Uiso 1 1 calc R U . . .
H52B H 0.183439 0.274579 0.996795 0.047 Uiso 1 1 calc R U . . .
H52C H 0.183534 0.321988 0.920068 0.047 Uiso 1 1 calc R U . . .
C53 C 0.21391(14) 0.13021(13) 0.92719(11) 0.0284(4) Uani 1 1 d . . . . .
H53 H 0.172751 0.154738 0.964729 0.034 Uiso 1 1 calc R U . . .
C54 C 0.35019(13) 0.03068(12) 0.84731(9) 0.0222(4) Uani 1 1 d . . . . .
C55 C -0.03481(12) 0.41557(13) 0.73990(9) 0.0226(4) Uani 1 1 d . . . . .
C56 C 0.20302(14) 0.70396(15) 0.77526(10) 0.0303(4) Uani 1 1 d . . . . .
H56 H 0.160139 0.666080 0.782943 0.036 Uiso 1 1 calc R U . . .
C57 C -0.15565(14) 0.46282(16) 0.65327(10) 0.0337(5) Uani 1 1 d . . . . .
H57A H -0.167075 0.468805 0.605074 0.050 Uiso 1 1 calc R U . . .
H57B H -0.174465 0.522928 0.667275 0.050 Uiso 1 1 calc R U . . .
H57C H -0.190906 0.425442 0.679070 0.050 Uiso 1 1 calc R U . . .
C58 C 0.29729(16) 0.13465(16) 0.48598(10) 0.0345(5) Uani 1 1 d . . . . .
H58A H 0.240239 0.145018 0.462197 0.052 Uiso 1 1 calc R U . . .
H58B H 0.332372 0.070424 0.489989 0.052 Uiso 1 1 calc R U . . .
H58C H 0.333656 0.171258 0.460674 0.052 Uiso 1 1 calc R U . . .
C59 C -0.07982(15) 0.27884(14) 0.90725(10) 0.0301(4) Uani 1 1 d . . . . .
H59 H -0.054443 0.219364 0.890410 0.036 Uiso 1 1 calc R U . . .
C60 C -0.02045(16) 0.32482(16) 0.64311(11) 0.0354(5) Uani 1 1 d . . . . .
H60A H -0.025833 0.332298 0.594044 0.053 Uiso 1 1 calc R U . . .
H60B H -0.058522 0.287595 0.664765 0.053 Uiso 1 1 calc R U . . .
H60C H 0.043665 0.295033 0.655540 0.053 Uiso 1 1 calc R U . . .
C61 C 0.51193(15) 0.34102(14) 0.95282(9) 0.0280(4) Uani 1 1 d . . . . .
H61 H 0.489118 0.287751 0.952082 0.034 Uiso 1 1 calc R U . . .
C62 C -0.03278(13) 0.71431(13) 0.65942(10) 0.0271(4) Uani 1 1 d . . . . .
H62 H -0.081252 0.766544 0.643420 0.032 Uiso 1 1 calc R U . . .
C63 C 0.55862(15) 0.63767(14) 0.80580(12) 0.0352(5) Uani 1 1 d . . . . .
H63A H 0.573729 0.693929 0.789192 0.053 Uiso 1 1 calc R U . . .
H63B H 0.549556 0.631998 0.854838 0.053 Uiso 1 1 calc R U . . .
H63C H 0.502272 0.638794 0.784660 0.053 Uiso 1 1 calc R U . . .
C64 C 0.08553(14) 0.53502(15) 0.91442(10) 0.0309(4) Uani 1 1 d . . . . .
H64A H 0.141318 0.490109 0.901394 0.046 Uiso 1 1 calc R U . . .
H64B H 0.057340 0.508126 0.954206 0.046 Uiso 1 1 calc R U . . .
H64C H 0.101128 0.587533 0.924955 0.046 Uiso 1 1 calc R U . . .
C65 C 0.26587(14) 0.01261(13) 0.85925(11) 0.0306(4) Uani 1 1 d . . . . .
H65 H 0.254981 -0.033821 0.838906 0.037 Uiso 1 1 calc R U . . .
C66 C 0.19772(14) 0.06025(14) 0.89979(12) 0.0337(5) Uani 1 1 d . . . . .
C67 C -0.05267(13) 0.41766(14) 0.66647(9) 0.0263(4) Uani 1 1 d . . . . .
H67 H -0.018539 0.456740 0.639018 0.032 Uiso 1 1 calc R U . . .
C68 C 0.26439(17) 0.68006(16) 0.83701(11) 0.0363(5) Uani 1 1 d . . . . .
H68A H 0.304355 0.617650 0.839173 0.054 Uiso 1 1 calc R U . . .
H68B H 0.226087 0.685861 0.877988 0.054 Uiso 1 1 calc R U . . .
H68C H 0.301973 0.721397 0.833338 0.054 Uiso 1 1 calc R U . . .
C69 C 0.62152(12) 0.32077(13) 0.77591(10) 0.0224(4) Uani 1 1 d . . . . .
C70 C 0.58631(17) 0.31348(15) 1.00640(11) 0.0373(5) Uani 1 1 d . . . . .
H70A H 0.635082 0.260205 0.995761 0.056 Uiso 1 1 calc R U . . .
H70B H 0.559430 0.299035 1.050786 0.056 Uiso 1 1 calc R U . . .
H70C H 0.611923 0.363620 1.006893 0.056 Uiso 1 1 calc R U . . .
C71 C 0.21544(15) 0.10515(15) 0.59515(11) 0.0331(5) Uani 1 1 d . . . . .
H71A H 0.158518 0.117132 0.570799 0.050 Uiso 1 1 calc R U . . .
H71B H 0.200868 0.121871 0.640382 0.050 Uiso 1 1 calc R U . . .
H71C H 0.249305 0.040624 0.598821 0.050 Uiso 1 1 calc R U . . .
C72 C 0.65650(16) 0.25075(15) 0.72870(12) 0.0362(5) Uani 1 1 d . . . . .
H72 H 0.624852 0.203129 0.741851 0.043 Uiso 1 1 calc R U . . .
C73 C 0.39085(17) -0.04500(16) 0.74202(11) 0.0382(4) Uani 1 1 d . . . . .
H73A H 0.365203 0.014343 0.714823 0.057 Uiso 1 1 calc R U . . .
H73B H 0.343563 -0.076022 0.750841 0.057 Uiso 1 1 calc R U . . .
H73C H 0.442511 -0.081360 0.717522 0.057 Uiso 1 1 calc R U . . .
C74 C 0.32150(16) 0.51873(18) 0.51771(13) 0.0439(6) Uani 1 1 d . . . . .
H74A H 0.295591 0.493807 0.484726 0.066 Uiso 1 1 calc R U . . .
H74B H 0.348274 0.470540 0.554648 0.066 Uiso 1 1 calc R U . . .
H74C H 0.369159 0.544003 0.495803 0.066 Uiso 1 1 calc R U . . .
C75 C 0.46030(18) -0.12491(15) 0.85284(13) 0.0426(5) Uani 1 1 d . . . . .
H75A H 0.412526 -0.155456 0.858780 0.064 Uiso 1 1 calc R U . . .
H75B H 0.477298 -0.116469 0.896970 0.064 Uiso 1 1 calc R U . . .
H75C H 0.514233 -0.161924 0.830806 0.064 Uiso 1 1 calc R U . . .
C76 C 0.44736(17) 0.82207(17) 0.58030(14) 0.0453(6) Uani 1 1 d . . . . .
H76A H 0.498758 0.847673 0.577137 0.068 Uiso 1 1 calc R U . . .
H76B H 0.393776 0.862758 0.600050 0.068 Uiso 1 1 calc R U . . .
H76C H 0.432628 0.815035 0.535143 0.068 Uiso 1 1 calc R U . . .
C77 C 0.20190(19) 0.67043(18) 0.48970(11) 0.0442(6) Uani 1 1 d . . . . .
H77A H 0.247133 0.700903 0.470697 0.066 Uiso 1 1 calc R U . . .
H77B H 0.149801 0.713960 0.508551 0.066 Uiso 1 1 calc R U . . .
H77C H 0.180519 0.645897 0.454151 0.066 Uiso 1 1 calc R U . . .
C78 C -0.04513(17) 0.26720(16) 0.97817(11) 0.0381(5) Uani 1 1 d . . . . .
H78A H 0.021426 0.256257 0.976537 0.057 Uiso 1 1 calc R U . . .
H78B H -0.059801 0.215584 1.005698 0.057 Uiso 1 1 calc R U . . .
H78C H -0.074607 0.322248 0.998071 0.057 Uiso 1 1 calc R U . . .
C79 C 0.72430(15) 0.55179(15) 0.82354(13) 0.0383(5) Uani 1 1 d . . . . .
H79A H 0.774871 0.502101 0.809706 0.057 Uiso 1 1 calc R U . . .
H79B H 0.714989 0.540713 0.872488 0.057 Uiso 1 1 calc R U . . .
H79C H 0.739176 0.608939 0.811018 0.057 Uiso 1 1 calc R U . . .
C80 C -0.07147(18) 0.63101(17) 0.87752(15) 0.0487(6) Uani 1 1 d . . . . .
H80A H -0.058508 0.682013 0.893074 0.073 Uiso 1 1 calc R U . . .
H80B H -0.100962 0.599687 0.914101 0.073 Uiso 1 1 calc R U . . .
H80C H -0.112413 0.653537 0.838892 0.073 Uiso 1 1 calc R U . . .
C81 C 0.55495(16) 0.66308(18) 0.59496(15) 0.0460(6) Uani 1 1 d . . . . .
H81A H 0.539978 0.656962 0.549628 0.069 Uiso 1 1 calc R U . . .
H81B H 0.568637 0.603957 0.623655 0.069 Uiso 1 1 calc R U . . .
H81C H 0.608524 0.685429 0.592379 0.069 Uiso 1 1 calc R U . . .
B1 B 0.29329(13) 0.36839(13) 0.76498(9) 0.0175(4) Uani 1 1 d . . . . .
C83 C 0.14524(18) 0.8035(2) 0.76896(15) 0.0559(7) Uani 1 1 d . . . . .
H83A H 0.185673 0.842227 0.760900 0.084 Uiso 1 1 calc R U . . .
H83B H 0.109815 0.814277 0.810757 0.084 Uiso 1 1 calc R U . . .
H83C H 0.103287 0.817626 0.731185 0.084 Uiso 1 1 calc R U . . .
C84 C 0.6354(2) 0.2893(2) 0.65492(13) 0.0594(8) Uani 1 1 d . . . . .
H84A H 0.657216 0.240564 0.627322 0.089 Uiso 1 1 calc R U . . .
H84B H 0.666277 0.335661 0.640211 0.089 Uiso 1 1 calc R U . . .
H84C H 0.569047 0.316341 0.649790 0.089 Uiso 1 1 calc R U . . .
C86 C 0.75993(19) 0.2047(2) 0.7390(2) 0.0677(10) Uani 1 1 d . . . . .
H86A H 0.781213 0.155886 0.711449 0.102 Uiso 1 1 calc R U . . .
H86B H 0.771173 0.179602 0.786614 0.102 Uiso 1 1 calc R U . . .
H86C H 0.793195 0.249411 0.725366 0.102 Uiso 1 1 calc R U . . .
C87 C -0.18361(19) 0.3010(2) 0.90955(18) 0.0716(11) Uani 1 1 d . . . . .
H87A H -0.206268 0.309661 0.863697 0.107 Uiso 1 1 calc R U . . .
H87B H -0.210334 0.356641 0.929328 0.107 Uiso 1 1 calc R U . . .
H87C H -0.201165 0.251042 0.937105 0.107 Uiso 1 1 calc R U . . .
C1_1 C 0.8570(5) 0.9157(6) 0.8684(4) 0.100(2) Uani 0.727(8) 1 d D U P B 1
H1A_1 H 0.918217 0.888581 0.850032 0.149 Uiso 0.727(8) 1 calc R U P B 1
H1B_1 H 0.840760 0.871338 0.903257 0.149 Uiso 0.727(8) 1 calc R U P B 1
H1C_1 H 0.856683 0.969025 0.888070 0.149 Uiso 0.727(8) 1 calc R U P B 1
C2_1 C 0.7881(5) 0.9434(5) 0.8125(4) 0.104(2) Uani 0.727(8) 1 d D U P B 1
H2A_1 H 0.808737 0.982616 0.775151 0.125 Uiso 0.727(8) 1 calc R U P B 1
H2B_1 H 0.728459 0.979468 0.829651 0.125 Uiso 0.727(8) 1 calc R U P B 1
C3_1 C 0.7747(5) 0.8633(4) 0.7856(3) 0.0638(13) Uani 0.727(8) 1 d D U P B 1
H3A_1 H 0.756446 0.822821 0.823271 0.077 Uiso 0.727(8) 1 calc R U P B 1
H3B_1 H 0.833672 0.828740 0.766665 0.077 Uiso 0.727(8) 1 calc R U P B 1
C4_1 C 0.7025(4) 0.8916(4) 0.7315(3) 0.0838(18) Uani 0.727(8) 1 d D U P B 1
H4A_1 H 0.643890 0.926891 0.750429 0.101 Uiso 0.727(8) 1 calc R U P B 1
H4B_1 H 0.721184 0.931880 0.693819 0.101 Uiso 0.727(8) 1 calc R U P B 1
C5_1 C 0.6872(6) 0.8139(7) 0.7043(4) 0.074(3) Uani 0.727(8) 1 d D U P B 1
H5A_1 H 0.637311 0.836661 0.671911 0.111 Uiso 0.727(8) 1 calc R U P B 1
H5B_1 H 0.670987 0.772342 0.741490 0.111 Uiso 0.727(8) 1 calc R U P B 1
H5C_1 H 0.743441 0.781684 0.681813 0.111 Uiso 0.727(8) 1 calc R U P B 1
C1_2 C 0.8844(18) 0.918(3) 0.8401(13) 0.159(11) Uani 0.273(8) 1 d D U P B 2
H1A_2 H 0.878912 0.975643 0.810259 0.238 Uiso 0.273(8) 1 calc R U P B 2
H1B_2 H 0.933825 0.870036 0.823419 0.238 Uiso 0.273(8) 1 calc R U P B 2
H1C_2 H 0.898358 0.924140 0.885769 0.238 Uiso 0.273(8) 1 calc R U P B 2
C2_2 C 0.7960(10) 0.8957(15) 0.8414(8) 0.083(4) Uani 0.273(8) 1 d D U P B 2
H2A_2 H 0.745681 0.944622 0.857698 0.099 Uiso 0.273(8) 1 calc R U P B 2
H2B_2 H 0.800520 0.838807 0.872612 0.099 Uiso 0.273(8) 1 calc R U P B 2
C3_2 C 0.7756(15) 0.8847(15) 0.7710(8) 0.0638(13) Uani 0.273(8) 1 d D U P B 2
H3A_2 H 0.763386 0.944195 0.741871 0.077 Uiso 0.273(8) 1 calc R U P B 2
H3B_2 H 0.830739 0.842997 0.752605 0.077 Uiso 0.273(8) 1 calc R U P B 2
C4_2 C 0.6956(10) 0.8489(11) 0.7676(6) 0.080(4) Uani 0.273(8) 1 d D U P B 2
H4A_2 H 0.701783 0.795080 0.802425 0.096 Uiso 0.273(8) 1 calc R U P B 2
H4B_2 H 0.638128 0.895640 0.777071 0.096 Uiso 0.273(8) 1 calc R U P B 2
C5_2 C 0.691(2) 0.824(2) 0.6999(11) 0.093(8) Uani 0.273(8) 1 d D U P B 2
H5A_2 H 0.627240 0.844544 0.685261 0.140 Uiso 0.273(8) 1 calc R U P B 2
H5B_2 H 0.714749 0.757998 0.702267 0.140 Uiso 0.273(8) 1 calc R U P B 2
H5C_2 H 0.728110 0.852699 0.667602 0.140 Uiso 0.273(8) 1 calc R U P B 2
C1_3 C 0.1719(5) 0.8999(4) 0.5413(3) 0.069(2) Uani 0.553(7) 1 d D U P C 1
H1A_3 H 0.121431 0.872991 0.549793 0.104 Uiso 0.553(7) 1 calc R U P C 1
H1B_3 H 0.169045 0.940036 0.574552 0.104 Uiso 0.553(7) 1 calc R U P C 1
H1C_3 H 0.230479 0.851809 0.544813 0.104 Uiso 0.553(7) 1 calc R U P C 1
C2_3 C 0.1638(10) 0.9525(8) 0.4729(5) 0.137(5) Uani 0.553(7) 1 d D U P C 1
H2A_3 H 0.142785 1.017813 0.476889 0.164 Uiso 0.553(7) 1 calc R U P C 1
H2B_3 H 0.225350 0.939562 0.451156 0.164 Uiso 0.553(7) 1 calc R U P C 1
C3_3 C 0.1007(9) 0.9340(7) 0.4289(5) 0.114(4) Uani 0.553(7) 1 d D U P C 1
H3A_3 H 0.044501 0.932082 0.455552 0.137 Uiso 0.553(7) 1 calc R U P C 1
H3B_3 H 0.129634 0.872711 0.416888 0.137 Uiso 0.553(7) 1 calc R U P C 1
C4_3 C 0.0722(7) 0.9981(5) 0.3646(5) 0.107(3) Uani 0.553(7) 1 d D U P C 1
H4A_3 H 0.126602 1.002276 0.336406 0.128 Uiso 0.553(7) 1 calc R U P C 1
H4B_3 H 0.037861 1.059362 0.374561 0.128 Uiso 0.553(7) 1 calc R U P C 1
C5_3 C 0.0102(6) 0.9592(6) 0.3274(5) 0.092(3) Uani 0.553(7) 1 d D U P C 1
H5A_3 H 0.024872 0.965909 0.279071 0.138 Uiso 0.553(7) 1 calc R U P C 1
H5B_3 H -0.054326 0.992246 0.334666 0.138 Uiso 0.553(7) 1 calc R U P C 1
H5C_3 H 0.020869 0.894921 0.345188 0.138 Uiso 0.553(7) 1 calc R U P C 1
C1_4 C -0.014(2) 0.939(2) 0.3069(14) 0.293(16) Uani 0.447(7) 1 d D U P C 2
H1A_4 H -0.045177 0.895299 0.328441 0.440 Uiso 0.447(7) 1 calc R U P C 2
H1B_4 H 0.044971 0.906839 0.287865 0.440 Uiso 0.447(7) 1 calc R U P C 2
H1C_4 H -0.052255 0.980353 0.270797 0.440 Uiso 0.447(7) 1 calc R U P C 2
C2_4 C 0.0016(15) 0.9924(15) 0.3583(12) 0.216(10) Uani 0.447(7) 1 d D U P C 2
H2A_4 H -0.054237 1.013849 0.386074 0.259 Uiso 0.447(7) 1 calc R U P C 2
H2B_4 H 0.021710 1.044900 0.336796 0.259 Uiso 0.447(7) 1 calc R U P C 2
C3_4 C 0.0770(8) 0.9226(8) 0.3997(6) 0.107(4) Uani 0.447(7) 1 d D U P C 2
H3A_4 H 0.112021 0.875141 0.372938 0.128 Uiso 0.447(7) 1 calc R U P C 2
H3B_4 H 0.051411 0.893681 0.440571 0.128 Uiso 0.447(7) 1 calc R U P C 2
C4_4 C 0.1399(9) 0.9783(8) 0.4190(6) 0.126(5) Uani 0.447(7) 1 d D U P C 2
H4A_4 H 0.170061 1.000872 0.377813 0.152 Uiso 0.447(7) 1 calc R U P C 2
H4B_4 H 0.101421 1.031388 0.439028 0.152 Uiso 0.447(7) 1 calc R U P C 2
C5_4 C 0.2142(7) 0.9188(7) 0.4703(6) 0.096(4) Uani 0.447(7) 1 d D U P C 2
H5A_4 H 0.247998 0.862973 0.452609 0.145 Uiso 0.447(7) 1 calc R U P C 2
H5B_4 H 0.184690 0.903543 0.513377 0.145 Uiso 0.447(7) 1 calc R U P C 2
H5C_4 H 0.256820 0.952247 0.477053 0.145 Uiso 0.447(7) 1 calc R U P C 2
C1_5 C 0.1196(3) -0.0553(3) 0.9466(3) 0.0426(5) Uani 0.593(4) 1 d D U P D 1
H1A_5 H 0.060070 -0.065852 0.957665 0.064 Uiso 0.593(4) 1 calc R U P D 1
H1B_5 H 0.152167 -0.061027 0.988214 0.064 Uiso 0.593(4) 1 calc R U P D 1
H1C_5 H 0.155976 -0.100138 0.918939 0.064 Uiso 0.593(4) 1 calc R U P D 1
C2_5 C 0.1050(6) 0.0395(5) 0.9074(3) 0.0369(11) Uani 0.593(4) 1 d D U P D 1
H2_5 H 0.063774 0.083003 0.935510 0.044 Uiso 0.593(4) 1 calc R U P D 1
C3_5 C 0.0563(3) 0.0506(3) 0.8409(2) 0.0382(4) Uani 0.593(4) 1 d D U P D 1
H3A_5 H 0.048555 0.111849 0.816629 0.057 Uiso 0.593(4) 1 calc R U P D 1
H3B_5 H -0.003892 0.041059 0.850372 0.057 Uiso 0.593(4) 1 calc R U P D 1
H3C_5 H 0.093193 0.006129 0.813296 0.057 Uiso 0.593(4) 1 calc R U P D 1
C1_6 C 0.1381(5) -0.0550(4) 0.9807(4) 0.0426(5) Uani 0.407(4) 1 d D U P D 2
H1A_6 H 0.175253 -0.106015 0.958883 0.064 Uiso 0.407(4) 1 calc R U P D 2
H1B_6 H 0.081025 -0.066920 0.998362 0.064 Uiso 0.407(4) 1 calc R U P D 2
H1C_6 H 0.172316 -0.047671 1.017860 0.064 Uiso 0.407(4) 1 calc R U P D 2
C2_6 C 0.1160(10) 0.0300(8) 0.9302(5) 0.0369(11) Uani 0.407(4) 1 d D U P D 2
H2_6 H 0.076539 0.079794 0.953899 0.044 Uiso 0.407(4) 1 calc R U P D 2
C3_6 C 0.0610(5) 0.0244(5) 0.8704(3) 0.0382(4) Uani 0.407(4) 1 d D U P D 2
H3A_6 H 0.049344 0.080948 0.838730 0.057 Uiso 0.407(4) 1 calc R U P D 2
H3B_6 H 0.002504 0.014987 0.887064 0.057 Uiso 0.407(4) 1 calc R U P D 2
H3C_6 H 0.096062 -0.026313 0.847516 0.057 Uiso 0.407(4) 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge2 C13 1.9936(18) . ?
Ge2 C4 2.0191(19) . ?
Ge2 B1 2.045(2) . ?
Ge2 K2 3.3632(19) . ?
Ge2 K1 3.831(2) . ?
Ge20 B1 1.910(8) . ?
Ge20 C4 1.938(5) . ?
Ge20 C13 2.007(7) . ?
Ge20 K1 3.40(2) . ?
Ge20 K2 3.702(19) . ?
Ge1 B1 1.9454(19) . ?
Ge1 C22 1.9495(17) . ?
Ge1 C3 1.9729(17) . ?
Ge1 K1 3.4547(5) . ?
Ge1 K2 3.7423(5) . ?
K2 Cl1 3.0399(6) . ?
K2 B1 3.149(2) . ?
K2 C17 3.2296(19) . ?
K2 C46 3.282(2) . ?
K2 C35 3.2912(19) . ?
K2 C37 3.3024(19) . ?
K2 C29 3.3737(19) . ?
K2 C24 3.3801(18) . ?
K2 C11 3.4019(18) . ?
K2 C33 3.4433(17) . ?
K2 C69 3.4542(19) . ?
K1 O1 2.6807(13) . ?
K1 B1 3.043(2) . ?
K1 C53 3.081(2) . ?
K1 C32 3.1528(19) . ?
K1 C66 3.276(2) . ?
K1 C43 3.4330(18) . ?
K1 C44 3.487(2) . ?
K1 C65 3.490(2) . ?
Cl1 B1 1.8725(19) . ?
O1 C16 1.392(2) . ?
O1 C14 1.395(2) . ?
C2 C34 1.401(2) . ?
C2 C3 1.407(2) . ?
C2 C33 1.520(2) . ?
C3 C12 1.420(2) . ?
C4 C6 1.413(2) . ?
C4 C28 1.417(2) . ?
C5 C11 1.394(3) . ?
C5 C9 1.396(3) . ?
C5 H5 0.9500 . ?
C6 C8 1.400(2) . ?
C6 C43 1.511(2) . ?
C7 C27 1.384(3) . ?
C7 C8 1.385(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C25 1.408(2) . ?
C9 C61 1.533(3) . ?
C10 C14 1.392(2) . ?
C10 C19 1.393(3) . ?
C10 C26 1.536(3) . ?
C11 C17 1.389(3) . ?
C11 C42 1.521(3) . ?
C12 C48 1.395(3) . ?
C12 C23 1.510(2) . ?
C13 C14 1.390(2) . ?
C13 C50 1.404(3) . ?
C15 C52 1.526(3) . ?
C15 C32 1.527(2) . ?
C15 C45 1.533(3) . ?
C15 H15 1.0000 . ?
C16 C18 1.390(2) . ?
C16 C22 1.392(3) . ?
C17 C69 1.399(3) . ?
C17 H17 1.0000 . ?
C18 C36 1.396(3) . ?
C18 C26 1.528(3) . ?
C19 C30 1.390(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(3) . ?
C20 C22 1.410(2) . ?
C20 H20 0.9500 . ?
C21 C36 1.388(3) . ?
C21 H21 0.9500 . ?
C23 C31 1.409(3) . ?
C23 C55 1.417(3) . ?
C24 C37 1.402(3) . ?
C24 C33 1.413(2) . ?
C24 C56 1.530(3) . ?
C25 C69 1.408(3) . ?
C25 C28 1.506(2) . ?
C26 C58 1.532(3) . ?
C26 C71 1.545(3) . ?
C27 C28 1.398(2) . ?
C27 H27 0.9500 . ?
C29 C46 1.396(3) . ?
C29 C33 1.409(3) . ?
C29 C41 1.517(3) . ?
C30 C50 1.388(3) . ?
C30 H30 0.9500 . ?
C31 C49 1.400(3) . ?
C31 C39 1.525(3) . ?
C32 C53 1.397(3) . ?
C32 C43 1.420(3) . ?
C34 C62 1.386(3) . ?
C34 H34 0.9500 . ?
C35 C37 1.392(3) . ?
C35 C46 1.396(3) . ?
C35 C40 1.523(3) . ?
C36 H36 0.9500 . ?
C37 H37 1.0000 . ?
C38 C54 1.520(3) . ?
C38 C73 1.531(3) . ?
C38 C75 1.533(3) . ?
C38 H38 1.0000 . ?
C39 C64 1.525(3) . ?
C39 C80 1.532(3) . ?
C39 H39 1.0000 . ?
C40 C81 1.522(3) . ?
C40 C76 1.528(3) . ?
C40 H40 1.0000 . ?
C41 C74 1.521(3) . ?
C41 C77 1.534(3) . ?
C41 H41 1.0000 . ?
C42 C63 1.521(3) . ?
C42 C79 1.529(3) . ?
C42 H42 1.0000 . ?
C43 C54 1.405(2) . ?
C44 C51 1.393(3) . ?
C44 C55 1.395(3) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 1.0000 . ?
C47 C61 1.524(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C62 1.379(3) . ?
C48 H48 0.9500 . ?
C49 C51 1.392(3) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C59 1.527(3) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C66 1.394(3) . ?
C53 H53 1.0000 . ?
C54 C65 1.401(3) . ?
C55 C67 1.512(3) . ?
C56 C83 1.532(3) . ?
C56 C68 1.533(3) . ?
C56 H56 1.0000 . ?
C57 C67 1.541(3) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C78 1.517(3) . ?
C59 C87 1.520(3) . ?
C59 H59 1.0000 . ?
C60 C67 1.529(3) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C70 1.534(3) . ?
C61 H61 1.0000 . ?
C62 H62 0.9500 . ?
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 C66 1.388(3) . ?
C65 H65 0.9500 . ?
C66 C2_6 1.526(14) . ?
C66 C2_5 1.543(9) . ?
C67 H67 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C72 1.519(3) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C84 1.524(4) . ?
C72 C86 1.540(4) . ?
C72 H72 1.0000 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
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 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 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 . ?
C1_1 C2_1 1.510(9) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
C2_1 C3_1 1.517(7) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2B_1 0.9900 . ?
C3_1 C4_1 1.517(7) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3B_1 0.9900 . ?
C4_1 C5_1 1.497(9) . ?
C4_1 H4A_1 0.9900 . ?
C4_1 H4B_1 0.9900 . ?
C5_1 H5A_1 0.9800 . ?
C5_1 H5B_1 0.9800 . ?
C5_1 H5C_1 0.9800 . ?
C1_2 C2_2 1.497(13) . ?
C1_2 H1A_2 0.9800 . ?
C1_2 H1B_2 0.9800 . ?
C1_2 H1C_2 0.9800 . ?
C2_2 C3_2 1.515(13) . ?
C2_2 H2A_2 0.9900 . ?
C2_2 H2B_2 0.9900 . ?
C3_2 C4_2 1.502(13) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C4_2 C5_2 1.487(13) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
C5_2 H5A_2 0.9800 . ?
C5_2 H5B_2 0.9800 . ?
C5_2 H5C_2 0.9800 . ?
C1_3 C2_3 1.476(10) . ?
C1_3 H1A_3 0.9800 . ?
C1_3 H1B_3 0.9800 . ?
C1_3 H1C_3 0.9800 . ?
C2_3 C3_3 1.470(11) . ?
C2_3 H2A_3 0.9900 . ?
C2_3 H2B_3 0.9900 . ?
C3_3 C4_3 1.503(10) . ?
C3_3 H3A_3 0.9900 . ?
C3_3 H3B_3 0.9900 . ?
C4_3 C5_3 1.555(10) . ?
C4_3 H4A_3 0.9900 . ?
C4_3 H4B_3 0.9900 . ?
C5_3 H5A_3 0.9800 . ?
C5_3 H5B_3 0.9800 . ?
C5_3 H5C_3 0.9800 . ?
C1_4 C2_4 1.502(14) . ?
C1_4 H1A_4 0.9800 . ?
C1_4 H1B_4 0.9800 . ?
C1_4 H1C_4 0.9800 . ?
C2_4 C3_4 1.512(13) . ?
C2_4 H2A_4 0.9900 . ?
C2_4 H2B_4 0.9900 . ?
C3_4 C4_4 1.584(11) . ?
C3_4 H3A_4 0.9900 . ?
C3_4 H3B_4 0.9900 . ?
C4_4 C5_4 1.557(12) . ?
C4_4 H4A_4 0.9900 . ?
C4_4 H4B_4 0.9900 . ?
C5_4 H5A_4 0.9800 . ?
C5_4 H5B_4 0.9800 . ?
C5_4 H5C_4 0.9800 . ?
C1_5 C2_5 1.523(7) . ?
C1_5 H1A_5 0.9800 . ?
C1_5 H1B_5 0.9800 . ?
C1_5 H1C_5 0.9800 . ?
C2_5 C3_5 1.531(6) . ?
C2_5 H2_5 1.0000 . ?
C3_5 H3A_5 0.9800 . ?
C3_5 H3B_5 0.9800 . ?
C3_5 H3C_5 0.9800 . ?
C1_6 C2_6 1.502(9) . ?
C1_6 H1A_6 0.9800 . ?
C1_6 H1B_6 0.9800 . ?
C1_6 H1C_6 0.9800 . ?
C2_6 C3_6 1.539(8) . ?
C2_6 H2_6 1.0000 . ?
C3_6 H3A_6 0.9800 . ?
C3_6 H3B_6 0.9800 . ?
C3_6 H3C_6 0.9800 . ?

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
C13 Ge2 C4 101.37(8) . . ?
C13 Ge2 B1 118.30(9) . . ?
C4 Ge2 B1 119.29(11) . . ?
C13 Ge2 K2 130.07(10) . . ?
C4 Ge2 K2 119.73(7) . . ?
B1 Ge2 K2 66.07(7) . . ?
C13 Ge2 K1 78.37(8) . . ?
C4 Ge2 K1 99.65(10) . . ?
B1 Ge2 K1 52.23(8) . . ?
K2 Ge2 K1 117.46(2) . . ?
B1 Ge20 C4 131.4(4) . . ?
B1 Ge20 C13 124.5(3) . . ?
C4 Ge20 C13 103.8(3) . . ?
B1 Ge20 K1 62.7(6) . . ?
C4 Ge20 K1 117.1(10) . . ?
C13 Ge20 K1 89.9(6) . . ?
B1 Ge20 K2 58.3(5) . . ?
C4 Ge20 K2 109.0(7) . . ?
C13 Ge20 K2 114.6(8) . . ?
K1 Ge20 K2 120.0(2) . . ?
B1 Ge1 C22 125.90(8) . . ?
B1 Ge1 C3 129.05(7) . . ?
C22 Ge1 C3 104.25(7) . . ?
B1 Ge1 K1 61.28(6) . . ?
C22 Ge1 K1 84.29(5) . . ?
C3 Ge1 K1 122.81(5) . . ?
B1 Ge1 K2 57.26(6) . . ?
C22 Ge1 K2 123.66(5) . . ?
C3 Ge1 K2 104.16(5) . . ?
K1 Ge1 K2 117.477(12) . . ?
Cl1 K2 B1 35.17(4) . . ?
Cl1 K2 C17 110.69(4) . . ?
B1 K2 C17 117.77(5) . . ?
Cl1 K2 C46 123.63(4) . . ?
B1 K2 C46 118.52(5) . . ?
C17 K2 C46 121.72(5) . . ?
Cl1 K2 C35 120.81(4) . . ?
B1 K2 C35 132.82(5) . . ?
C17 K2 C35 108.93(5) . . ?
C46 K2 C35 24.53(5) . . ?
Cl1 K2 C37 97.37(4) . . ?
B1 K2 C37 117.68(5) . . ?
C17 K2 C37 116.33(5) . . ?
C46 K2 C37 42.40(5) . . ?
C35 K2 C37 24.38(5) . . ?
Cl1 K2 Ge2 60.28(3) . . ?
B1 K2 Ge2 36.42(5) . . ?
C17 K2 Ge2 85.78(4) . . ?
C46 K2 Ge2 137.64(4) . . ?
C35 K2 Ge2 161.73(4) . . ?
C37 K2 Ge2 154.08(5) . . ?
Cl1 K2 C29 102.92(3) . . ?
B1 K2 C29 94.49(5) . . ?
C17 K2 C29 145.38(5) . . ?
C46 K2 C29 24.17(4) . . ?
C35 K2 C29 43.03(4) . . ?
C37 K2 C29 49.22(4) . . ?
Ge2 K2 C29 119.05(4) . . ?
Cl1 K2 C24 78.40(3) . . ?
B1 K2 C24 93.70(5) . . ?
C17 K2 C24 137.72(5) . . ?
C46 K2 C24 49.45(5) . . ?
C35 K2 C24 43.08(5) . . ?
C37 K2 C24 24.18(4) . . ?
Ge2 K2 C24 130.09(5) . . ?
C29 K2 C24 42.25(4) . . ?
Cl1 K2 C11 100.24(3) . . ?
B1 K2 C11 121.47(5) . . ?
C17 K2 C11 24.00(4) . . ?
C46 K2 C11 119.00(5) . . ?
C35 K2 C11 98.57(5) . . ?
C37 K2 C11 97.78(4) . . ?
Ge2 K2 C11 99.05(4) . . ?
C29 K2 C11 141.54(5) . . ?
C24 K2 C11 115.73(4) . . ?
Cl1 K2 C33 81.55(3) . . ?
B1 K2 C33 83.04(5) . . ?
C17 K2 C33 157.88(5) . . ?
C46 K2 C33 42.18(4) . . ?
C35 K2 C33 49.79(4) . . ?
C37 K2 C33 42.09(4) . . ?
Ge2 K2 C33 116.29(4) . . ?
C29 K2 C33 23.83(4) . . ?
C24 K2 C33 23.88(4) . . ?
C11 K2 C33 138.99(4) . . ?
Cl1 K2 C69 96.13(3) . . ?
B1 K2 C69 94.82(5) . . ?
C17 K2 C69 23.86(4) . . ?
C46 K2 C69 140.16(5) . . ?
C35 K2 C69 132.32(5) . . ?
C37 K2 C69 139.10(4) . . ?
Ge2 K2 C69 61.92(4) . . ?
C29 K2 C69 158.01(5) . . ?
C24 K2 C69 156.04(4) . . ?
C11 K2 C69 41.72(4) . . ?
C33 K2 C69 177.65(4) . . ?
O1 K1 B1 63.60(4) . . ?
O1 K1 C53 138.22(5) . . ?
B1 K1 C53 107.34(5) . . ?
O1 K1 C32 117.44(5) . . ?
B1 K1 C32 83.89(5) . . ?
C53 K1 C32 25.87(5) . . ?
O1 K1 C66 128.82(5) . . ?
B1 K1 C66 128.27(5) . . ?
C53 K1 C66 25.09(5) . . ?
C32 K1 C66 44.60(5) . . ?
O1 K1 Ge20 56.19(18) . . ?
B1 K1 Ge20 33.90(14) . . ?
C53 K1 Ge20 92.7(2) . . ?
C32 K1 Ge20 66.9(2) . . ?
C66 K1 Ge20 104.2(2) . . ?
O1 K1 C43 95.48(4) . . ?
B1 K1 C43 81.96(5) . . ?
C53 K1 C43 43.37(5) . . ?
C32 K1 C43 24.44(4) . . ?
C66 K1 C43 49.83(5) . . ?
Ge20 K1 C43 54.3(2) . . ?
O1 K1 Ge1 55.58(3) . . ?
B1 K1 Ge1 34.10(4) . . ?
C53 K1 Ge1 137.77(4) . . ?
C32 K1 Ge1 117.24(3) . . ?
C66 K1 Ge1 161.78(4) . . ?
Ge20 K1 Ge1 62.18(19) . . ?
C43 K1 Ge1 115.18(3) . . ?
O1 K1 C44 118.55(4) . . ?
B1 K1 C44 112.05(5) . . ?
C53 K1 C44 102.83(5) . . ?
C32 K1 C44 123.01(5) . . ?
C66 K1 C44 102.45(5) . . ?
Ge20 K1 C44 145.95(14) . . ?
C43 K1 C44 145.97(5) . . ?
Ge1 K1 C44 86.80(3) . . ?
O1 K1 C65 105.43(5) . . ?
B1 K1 C65 122.18(5) . . ?
C53 K1 C65 41.95(5) . . ?
C32 K1 C65 49.27(5) . . ?
C66 K1 C65 23.40(5) . . ?
Ge20 K1 C65 90.67(18) . . ?
C43 K1 C65 40.94(4) . . ?
Ge1 K1 C65 152.17(4) . . ?
C44 K1 C65 121.03(5) . . ?
O1 K1 Ge2 53.26(3) . . ?
B1 K1 Ge2 32.09(4) . . ?
C53 K1 Ge2 96.26(4) . . ?
C32 K1 Ge2 70.50(4) . . ?
C66 K1 Ge2 107.58(4) . . ?
C43 K1 Ge2 57.79(4) . . ?
Ge1 K1 Ge2 59.10(2) . . ?
C44 K1 Ge2 143.89(4) . . ?
C65 K1 Ge2 93.54(4) . . ?
B1 Cl1 K2 75.59(6) . . ?
C16 O1 C14 115.62(13) . . ?
C16 O1 K1 118.09(10) . . ?
C14 O1 K1 123.68(10) . . ?
C34 C2 C3 119.95(16) . . ?
C34 C2 C33 115.61(15) . . ?
C3 C2 C33 124.31(15) . . ?
C2 C3 C12 118.10(15) . . ?
C2 C3 Ge1 120.75(12) . . ?
C12 C3 Ge1 120.15(13) . . ?
C6 C4 C28 116.90(15) . . ?
C6 C4 Ge20 113.3(7) . . ?
C28 C4 Ge20 129.6(7) . . ?
C6 C4 Ge2 125.38(13) . . ?
C28 C4 Ge2 116.56(14) . . ?
C11 C5 C9 122.00(17) . . ?
C11 C5 H5 119.0 . . ?
C9 C5 H5 119.0 . . ?
C8 C6 C4 120.43(16) . . ?
C8 C6 C43 115.13(15) . . ?
C4 C6 C43 123.90(15) . . ?
C27 C7 C8 118.83(17) . . ?
C27 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C7 C8 C6 121.40(17) . . ?
C7 C8 H8 119.3 . . ?
C6 C8 H8 119.3 . . ?
C5 C9 C25 119.39(16) . . ?
C5 C9 C61 118.81(16) . . ?
C25 C9 C61 121.72(16) . . ?
C14 C10 C19 116.57(17) . . ?
C14 C10 C26 117.70(16) . . ?
C19 C10 C26 125.65(16) . . ?
C17 C11 C5 117.75(17) . . ?
C17 C11 C42 120.86(17) . . ?
C5 C11 C42 121.33(16) . . ?
C17 C11 K2 71.03(10) . . ?
C5 C11 K2 92.27(11) . . ?
C42 C11 K2 108.30(11) . . ?
C48 C12 C3 119.91(16) . . ?
C48 C12 C23 118.11(16) . . ?
C3 C12 C23 121.35(15) . . ?
C14 C13 C50 114.40(15) . . ?
C14 C13 Ge2 121.43(13) . . ?
C50 C13 Ge2 122.03(13) . . ?
C14 C13 Ge20 116.6(4) . . ?
C50 C13 Ge20 129.0(4) . . ?
C13 C14 C10 126.37(16) . . ?
C13 C14 O1 115.28(14) . . ?
C10 C14 O1 118.35(15) . . ?
C52 C15 C32 113.80(16) . . ?
C52 C15 C45 109.45(16) . . ?
C32 C15 C45 110.87(15) . . ?
C52 C15 H15 107.5 . . ?
C32 C15 H15 107.5 . . ?
C45 C15 H15 107.5 . . ?
C18 C16 C22 126.37(16) . . ?
C18 C16 O1 118.91(16) . . ?
C22 C16 O1 114.72(14) . . ?
C11 C17 C69 122.27(17) . . ?
C11 C17 K2 84.97(11) . . ?
C69 C17 K2 87.10(11) . . ?
C11 C17 H17 117.2 . . ?
C69 C17 H17 117.2 . . ?
K2 C17 H17 117.2 . . ?
C16 C18 C36 116.41(17) . . ?
C16 C18 C26 117.54(16) . . ?
C36 C18 C26 125.97(16) . . ?
C30 C19 C10 119.88(17) . . ?
C30 C19 H19 120.1 . . ?
C10 C19 H19 120.1 . . ?
C21 C20 C22 121.09(18) . . ?
C21 C20 H20 119.5 . . ?
C22 C20 H20 119.5 . . ?
C36 C21 C20 121.29(17) . . ?
C36 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C16 C22 C20 114.64(16) . . ?
C16 C22 Ge1 118.10(12) . . ?
C20 C22 Ge1 126.93(14) . . ?
C31 C23 C55 119.15(16) . . ?
C31 C23 C12 117.35(16) . . ?
C55 C23 C12 123.41(16) . . ?
C37 C24 C33 119.02(16) . . ?
C37 C24 C56 118.58(16) . . ?
C33 C24 C56 122.35(16) . . ?
C37 C24 K2 74.80(10) . . ?
C33 C24 K2 80.57(10) . . ?
C56 C24 K2 117.08(12) . . ?
C9 C25 C69 119.49(16) . . ?
C9 C25 C28 118.33(16) . . ?
C69 C25 C28 122.11(16) . . ?
C18 C26 C58 111.84(16) . . ?
C18 C26 C10 107.76(14) . . ?
C58 C26 C10 111.87(16) . . ?
C18 C26 C71 108.14(16) . . ?
C58 C26 C71 108.94(16) . . ?
C10 C26 C71 108.15(16) . . ?
C7 C27 C28 120.85(17) . . ?
C7 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C27 C28 C4 120.99(16) . . ?
C27 C28 C25 117.24(15) . . ?
C4 C28 C25 121.53(15) . . ?
C46 C29 C33 119.59(17) . . ?
C46 C29 C41 119.37(17) . . ?
C33 C29 C41 120.93(16) . . ?
C46 C29 K2 74.23(11) . . ?
C33 C29 K2 80.85(10) . . ?
C41 C29 K2 118.66(13) . . ?
C50 C30 C19 121.05(18) . . ?
C50 C30 H30 119.5 . . ?
C19 C30 H30 119.5 . . ?
C49 C31 C23 119.38(17) . . ?
C49 C31 C39 119.14(16) . . ?
C23 C31 C39 121.36(17) . . ?
C53 C32 C43 119.11(17) . . ?
C53 C32 C15 118.69(17) . . ?
C43 C32 C15 122.13(16) . . ?
C53 C32 K1 74.20(11) . . ?
C43 C32 K1 88.90(10) . . ?
C15 C32 K1 109.01(11) . . ?
C29 C33 C24 119.18(16) . . ?
C29 C33 C2 121.47(15) . . ?
C24 C33 C2 118.94(15) . . ?
C29 C33 K2 75.31(10) . . ?
C24 C33 K2 75.55(10) . . ?
C2 C33 K2 126.15(11) . . ?
C62 C34 C2 120.76(17) . . ?
C62 C34 H34 119.6 . . ?
C2 C34 H34 119.6 . . ?
C37 C35 C46 117.26(17) . . ?
C37 C35 C40 120.80(17) . . ?
C46 C35 C40 121.84(17) . . ?
C37 C35 K2 78.26(11) . . ?
C46 C35 K2 77.37(11) . . ?
C40 C35 K2 117.03(13) . . ?
C21 C36 C18 120.08(17) . . ?
C21 C36 H36 120.0 . . ?
C18 C36 H36 120.0 . . ?
C35 C37 C24 122.59(17) . . ?
C35 C37 K2 77.36(11) . . ?
C24 C37 K2 81.02(10) . . ?
C35 C37 H37 118.6 . . ?
C24 C37 H37 118.6 . . ?
K2 C37 H37 118.6 . . ?
C54 C38 C73 112.96(17) . . ?
C54 C38 C75 109.97(17) . . ?
C73 C38 C75 109.51(17) . . ?
C54 C38 H38 108.1 . . ?
C73 C38 H38 108.1 . . ?
C75 C38 H38 108.1 . . ?
C64 C39 C31 113.66(17) . . ?
C64 C39 C80 110.06(17) . . ?
C31 C39 C80 109.42(17) . . ?
C64 C39 H39 107.8 . . ?
C31 C39 H39 107.8 . . ?
C80 C39 H39 107.8 . . ?
C81 C40 C35 113.31(18) . . ?
C81 C40 C76 111.4(2) . . ?
C35 C40 C76 109.98(18) . . ?
C81 C40 H40 107.3 . . ?
C35 C40 H40 107.3 . . ?
C76 C40 H40 107.3 . . ?
C29 C41 C74 113.10(17) . . ?
C29 C41 C77 109.73(18) . . ?
C74 C41 C77 111.60(19) . . ?
C29 C41 H41 107.4 . . ?
C74 C41 H41 107.4 . . ?
C77 C41 H41 107.4 . . ?
C63 C42 C11 112.50(16) . . ?
C63 C42 C79 110.31(17) . . ?
C11 C42 C79 110.84(16) . . ?
C63 C42 H42 107.7 . . ?
C11 C42 H42 107.7 . . ?
C79 C42 H42 107.7 . . ?
C54 C43 C32 119.31(16) . . ?
C54 C43 C6 122.21(16) . . ?
C32 C43 C6 117.71(15) . . ?
C54 C43 K1 85.24(10) . . ?
C32 C43 K1 66.67(10) . . ?
C6 C43 K1 126.24(11) . . ?
C51 C44 C55 122.51(18) . . ?
C51 C44 K1 89.45(12) . . ?
C55 C44 K1 85.39(11) . . ?
C51 C44 H44 118.7 . . ?
C55 C44 H44 118.7 . . ?
K1 C44 H44 95.4 . . ?
C15 C45 H45A 109.5 . . ?
C15 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C15 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C35 C46 C29 122.28(18) . . ?
C35 C46 K2 78.11(11) . . ?
C29 C46 K2 81.60(11) . . ?
C35 C46 H46 118.6 . . ?
C29 C46 H46 118.6 . . ?
K2 C46 H46 118.6 . . ?
C61 C47 H47A 109.5 . . ?
C61 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C61 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C62 C48 C12 120.92(17) . . ?
C62 C48 H48 119.5 . . ?
C12 C48 H48 119.5 . . ?
C51 C49 C31 122.23(17) . . ?
C51 C49 H49 118.9 . . ?
C31 C49 H49 118.9 . . ?
C30 C50 C13 121.66(17) . . ?
C30 C50 H50 119.2 . . ?
C13 C50 H50 119.2 . . ?
C49 C51 C44 117.54(17) . . ?
C49 C51 C59 122.87(17) . . ?
C44 C51 C59 119.44(17) . . ?
C15 C52 H52A 109.5 . . ?
C15 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C15 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C66 C53 C32 122.09(19) . . ?
C66 C53 K1 85.28(13) . . ?
C32 C53 K1 79.93(11) . . ?
C66 C53 H53 118.2 . . ?
C32 C53 H53 118.2 . . ?
K1 C53 H53 118.2 . . ?
C65 C54 C43 119.29(18) . . ?
C65 C54 C38 117.95(16) . . ?
C43 C54 C38 122.59(16) . . ?
C44 C55 C23 119.11(17) . . ?
C44 C55 C67 119.49(16) . . ?
C23 C55 C67 121.16(16) . . ?
C24 C56 C83 110.56(19) . . ?
C24 C56 C68 113.13(17) . . ?
C83 C56 C68 109.59(18) . . ?
C24 C56 H56 107.8 . . ?
C83 C56 H56 107.8 . . ?
C68 C56 H56 107.8 . . ?
C67 C57 H57A 109.5 . . ?
C67 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C67 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C26 C58 H58A 109.5 . . ?
C26 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C26 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C78 C59 C87 109.3(2) . . ?
C78 C59 C51 114.17(17) . . ?
C87 C59 C51 110.42(18) . . ?
C78 C59 H59 107.6 . . ?
C87 C59 H59 107.6 . . ?
C51 C59 H59 107.6 . . ?
C67 C60 H60A 109.5 . . ?
C67 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C67 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C47 C61 C9 113.85(17) . . ?
C47 C61 C70 109.91(16) . . ?
C9 C61 C70 109.97(17) . . ?
C47 C61 H61 107.6 . . ?
C9 C61 H61 107.6 . . ?
C70 C61 H61 107.6 . . ?
C48 C62 C34 119.59(17) . . ?
C48 C62 H62 120.2 . . ?
C34 C62 H62 120.2 . . ?
C42 C63 H63A 109.5 . . ?
C42 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C42 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C39 C64 H64A 109.5 . . ?
C39 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C39 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C54 122.23(18) . . ?
C66 C65 K1 69.61(12) . . ?
C54 C65 K1 83.05(11) . . ?
C66 C65 H65 118.9 . . ?
C54 C65 H65 118.9 . . ?
K1 C65 H65 119.1 . . ?
C65 C66 C53 117.91(18) . . ?
C65 C66 C2_6 125.2(5) . . ?
C53 C66 C2_6 115.4(5) . . ?
C65 C66 C2_5 119.0(4) . . ?
C53 C66 C2_5 122.9(4) . . ?
C65 C66 K1 86.99(13) . . ?
C53 C66 K1 69.63(12) . . ?
C2_6 C66 K1 123.5(4) . . ?
C2_5 C66 K1 108.6(2) . . ?
C55 C67 C60 114.03(18) . . ?
C55 C67 C57 108.94(16) . . ?
C60 C67 C57 110.78(16) . . ?
C55 C67 H67 107.6 . . ?
C60 C67 H67 107.6 . . ?
C57 C67 H67 107.6 . . ?
C56 C68 H68A 109.5 . . ?
C56 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C56 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C17 C69 C25 119.07(16) . . ?
C17 C69 C72 120.23(17) . . ?
C25 C69 C72 120.60(17) . . ?
C17 C69 K2 69.03(10) . . ?
C25 C69 K2 92.12(11) . . ?
C72 C69 K2 111.49(13) . . ?
C61 C70 H70A 109.5 . . ?
C61 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C61 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C26 C71 H71A 109.5 . . ?
C26 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C26 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 C84 113.3(2) . . ?
C69 C72 C86 109.6(2) . . ?
C84 C72 C86 111.4(2) . . ?
C69 C72 H72 107.4 . . ?
C84 C72 H72 107.4 . . ?
C86 C72 H72 107.4 . . ?
C38 C73 H73A 109.5 . . ?
C38 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C38 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C41 C74 H74A 109.5 . . ?
C41 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C41 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C38 C75 H75A 109.5 . . ?
C38 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C38 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C40 C76 H76A 109.5 . . ?
C40 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C40 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C41 C77 H77A 109.5 . . ?
C41 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C41 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C59 C78 H78A 109.5 . . ?
C59 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C59 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C42 C79 H79A 109.5 . . ?
C42 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C42 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C39 C80 H80A 109.5 . . ?
C39 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C39 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C40 C81 H81A 109.5 . . ?
C40 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C40 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
Cl1 B1 Ge20 113.6(2) . . ?
Cl1 B1 Ge1 110.63(10) . . ?
Ge20 B1 Ge1 133.4(2) . . ?
Cl1 B1 Ge2 110.87(9) . . ?
Ge1 B1 Ge2 129.40(10) . . ?
Cl1 B1 K1 123.43(9) . . ?
Ge20 B1 K1 83.4(7) . . ?
Ge1 B1 K1 84.62(6) . . ?
Ge2 B1 K1 95.68(9) . . ?
Cl1 B1 K2 69.24(6) . . ?
Ge20 B1 K2 90.7(8) . . ?
Ge1 B1 K2 91.43(7) . . ?
Ge2 B1 K2 77.51(9) . . ?
K1 B1 K2 167.30(7) . . ?
C56 C83 H83A 109.5 . . ?
C56 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C56 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C72 C84 H84A 109.5 . . ?
C72 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C72 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C72 C86 H86A 109.5 . . ?
C72 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C72 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C59 C87 H87A 109.5 . . ?
C59 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C59 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 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_1 112.9(6) . . ?
C1_1 C2_1 H2A_1 109.0 . . ?
C3_1 C2_1 H2A_1 109.0 . . ?
C1_1 C2_1 H2B_1 109.0 . . ?
C3_1 C2_1 H2B_1 109.0 . . ?
H2A_1 C2_1 H2B_1 107.8 . . ?
C2_1 C3_1 C4_1 112.6(6) . . ?
C2_1 C3_1 H3A_1 109.1 . . ?
C4_1 C3_1 H3A_1 109.1 . . ?
C2_1 C3_1 H3B_1 109.1 . . ?
C4_1 C3_1 H3B_1 109.1 . . ?
H3A_1 C3_1 H3B_1 107.8 . . ?
C5_1 C4_1 C3_1 113.8(5) . . ?
C5_1 C4_1 H4A_1 108.8 . . ?
C3_1 C4_1 H4A_1 108.8 . . ?
C5_1 C4_1 H4B_1 108.8 . . ?
C3_1 C4_1 H4B_1 108.8 . . ?
H4A_1 C4_1 H4B_1 107.7 . . ?
C4_1 C5_1 H5A_1 109.5 . . ?
C4_1 C5_1 H5B_1 109.5 . . ?
H5A_1 C5_1 H5B_1 109.5 . . ?
C4_1 C5_1 H5C_1 109.5 . . ?
H5A_1 C5_1 H5C_1 109.5 . . ?
H5B_1 C5_1 H5C_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 . . ?
C1_2 C2_2 C3_2 109.4(15) . . ?
C1_2 C2_2 H2A_2 109.8 . . ?
C3_2 C2_2 H2A_2 109.8 . . ?
C1_2 C2_2 H2B_2 109.8 . . ?
C3_2 C2_2 H2B_2 109.8 . . ?
H2A_2 C2_2 H2B_2 108.2 . . ?
C4_2 C3_2 C2_2 114.2(13) . . ?
C4_2 C3_2 H3A_2 108.7 . . ?
C2_2 C3_2 H3A_2 108.7 . . ?
C4_2 C3_2 H3B_2 108.7 . . ?
C2_2 C3_2 H3B_2 108.7 . . ?
H3A_2 C3_2 H3B_2 107.6 . . ?
C5_2 C4_2 C3_2 110.7(14) . . ?
C5_2 C4_2 H4A_2 109.5 . . ?
C3_2 C4_2 H4A_2 109.5 . . ?
C5_2 C4_2 H4B_2 109.5 . . ?
C3_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 108.1 . . ?
C4_2 C5_2 H5A_2 109.5 . . ?
C4_2 C5_2 H5B_2 109.5 . . ?
H5A_2 C5_2 H5B_2 109.5 . . ?
C4_2 C5_2 H5C_2 109.5 . . ?
H5A_2 C5_2 H5C_2 109.5 . . ?
H5B_2 C5_2 H5C_2 109.5 . . ?
C2_3 C1_3 H1A_3 109.5 . . ?
C2_3 C1_3 H1B_3 109.5 . . ?
H1A_3 C1_3 H1B_3 109.5 . . ?
C2_3 C1_3 H1C_3 109.5 . . ?
H1A_3 C1_3 H1C_3 109.5 . . ?
H1B_3 C1_3 H1C_3 109.5 . . ?
C3_3 C2_3 C1_3 114.6(9) . . ?
C3_3 C2_3 H2A_3 108.6 . . ?
C1_3 C2_3 H2A_3 108.6 . . ?
C3_3 C2_3 H2B_3 108.6 . . ?
C1_3 C2_3 H2B_3 108.6 . . ?
H2A_3 C2_3 H2B_3 107.6 . . ?
C2_3 C3_3 C4_3 118.1(10) . . ?
C2_3 C3_3 H3A_3 107.8 . . ?
C4_3 C3_3 H3A_3 107.8 . . ?
C2_3 C3_3 H3B_3 107.8 . . ?
C4_3 C3_3 H3B_3 107.8 . . ?
H3A_3 C3_3 H3B_3 107.1 . . ?
C3_3 C4_3 C5_3 106.5(7) . . ?
C3_3 C4_3 H4A_3 110.4 . . ?
C5_3 C4_3 H4A_3 110.4 . . ?
C3_3 C4_3 H4B_3 110.4 . . ?
C5_3 C4_3 H4B_3 110.4 . . ?
H4A_3 C4_3 H4B_3 108.6 . . ?
C4_3 C5_3 H5A_3 109.5 . . ?
C4_3 C5_3 H5B_3 109.5 . . ?
H5A_3 C5_3 H5B_3 109.5 . . ?
C4_3 C5_3 H5C_3 109.5 . . ?
H5A_3 C5_3 H5C_3 109.5 . . ?
H5B_3 C5_3 H5C_3 109.5 . . ?
C2_4 C1_4 H1A_4 109.5 . . ?
C2_4 C1_4 H1B_4 109.5 . . ?
H1A_4 C1_4 H1B_4 109.5 . . ?
C2_4 C1_4 H1C_4 109.5 . . ?
H1A_4 C1_4 H1C_4 109.5 . . ?
H1B_4 C1_4 H1C_4 109.5 . . ?
C1_4 C2_4 C3_4 101.5(15) . . ?
C1_4 C2_4 H2A_4 111.5 . . ?
C3_4 C2_4 H2A_4 111.5 . . ?
C1_4 C2_4 H2B_4 111.5 . . ?
C3_4 C2_4 H2B_4 111.5 . . ?
H2A_4 C2_4 H2B_4 109.3 . . ?
C2_4 C3_4 C4_4 104.4(12) . . ?
C2_4 C3_4 H3A_4 110.9 . . ?
C4_4 C3_4 H3A_4 110.9 . . ?
C2_4 C3_4 H3B_4 110.9 . . ?
C4_4 C3_4 H3B_4 110.9 . . ?
H3A_4 C3_4 H3B_4 108.9 . . ?
C5_4 C4_4 C3_4 111.1(9) . . ?
C5_4 C4_4 H4A_4 109.4 . . ?
C3_4 C4_4 H4A_4 109.4 . . ?
C5_4 C4_4 H4B_4 109.4 . . ?
C3_4 C4_4 H4B_4 109.4 . . ?
H4A_4 C4_4 H4B_4 108.0 . . ?
C4_4 C5_4 H5A_4 109.5 . . ?
C4_4 C5_4 H5B_4 109.5 . . ?
H5A_4 C5_4 H5B_4 109.5 . . ?
C4_4 C5_4 H5C_4 109.5 . . ?
H5A_4 C5_4 H5C_4 109.5 . . ?
H5B_4 C5_4 H5C_4 109.5 . . ?
C2_5 C1_5 H1A_5 109.5 . . ?
C2_5 C1_5 H1B_5 109.5 . . ?
H1A_5 C1_5 H1B_5 109.5 . . ?
C2_5 C1_5 H1C_5 109.5 . . ?
H1A_5 C1_5 H1C_5 109.5 . . ?
H1B_5 C1_5 H1C_5 109.5 . . ?
C1_5 C2_5 C3_5 111.2(5) . . ?
C1_5 C2_5 C66 108.7(5) . . ?
C3_5 C2_5 C66 114.6(5) . . ?
C1_5 C2_5 H2_5 107.3 . . ?
C3_5 C2_5 H2_5 107.3 . . ?
C66 C2_5 H2_5 107.3 . . ?
C2_5 C3_5 H3A_5 109.5 . . ?
C2_5 C3_5 H3B_5 109.5 . . ?
H3A_5 C3_5 H3B_5 109.5 . . ?
C2_5 C3_5 H3C_5 109.5 . . ?
H3A_5 C3_5 H3C_5 109.5 . . ?
H3B_5 C3_5 H3C_5 109.5 . . ?
C2_6 C1_6 H1A_6 109.5 . . ?
C2_6 C1_6 H1B_6 109.5 . . ?
H1A_6 C1_6 H1B_6 109.5 . . ?
C2_6 C1_6 H1C_6 109.5 . . ?
H1A_6 C1_6 H1C_6 109.5 . . ?
H1B_6 C1_6 H1C_6 109.5 . . ?
C1_6 C2_6 C66 116.1(9) . . ?
C1_6 C2_6 C3_6 112.7(8) . . ?
C66 C2_6 C3_6 106.4(7) . . ?
C1_6 C2_6 H2_6 107.0 . . ?
C66 C2_6 H2_6 107.0 . . ?
C3_6 C2_6 H2_6 107.0 . . ?
C2_6 C3_6 H3A_6 109.5 . . ?
C2_6 C3_6 H3B_6 109.5 . . ?
H3A_6 C3_6 H3B_6 109.5 . . ?
C2_6 C3_6 H3C_6 109.5 . . ?
H3A_6 C3_6 H3C_6 109.5 . . ?
H3B_6 C3_6 H3C_6 109.5 . . ?

_refine_diff_density_max         1.069
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.064



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SC202_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2504371'
loop_
_audit_author_name
_audit_author_address
'Dr. Hartmut Schubert'
;Eberhard Karls Universitaet Tuebingen
Germany
;
_audit_update_record             
;
2025-11-20 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H133 B Ge2 O3'
_chemical_formula_weight         1491.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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'

_cell_length_a                   14.16(3)
_cell_length_b                   15.57(3)
_cell_length_c                   23.12(4)
_cell_angle_alpha                95.88(10)
_cell_angle_beta                 106.07(13)
_cell_angle_gamma                111.83(10)
_cell_volume                     4424(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9667
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      28.18

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_F_000             1604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.29
_exptl_absorpt_coefficient_mu    0.726
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6591
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            131330
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.595
_diffrn_reflns_theta_max         28.850
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             22867
_reflns_number_gt                17138
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  Platon,Wingx,Shelxle,DSR
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0482P)²+4.5054P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22867
_refine_ls_number_parameters     998
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1231
_refine_ls_wR_factor_gt          0.1112
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge2 Ge 0.34065(2) 0.34692(2) 0.21109(2) 0.01749(6) Uani 1 1 d . . . . .
Ge1 Ge 0.57379(2) 0.31489(2) 0.25182(2) 0.01657(6) Uani 1 1 d . . . . .
O1 O 0.36683(12) 0.17179(11) 0.16955(7) 0.0208(3) Uani 1 1 d . . . . .
O3 O 0.33887(17) 0.00368(15) 0.51651(10) 0.0432(5) Uani 1 1 d . . . . .
C3 C 0.81620(17) 0.42014(15) 0.31197(10) 0.0183(4) Uani 1 1 d . . . . .
C4 C 0.72226(17) 0.33742(15) 0.30168(10) 0.0172(4) Uani 1 1 d . . . . .
C5 C 0.25353(17) 0.42126(15) 0.20936(10) 0.0179(4) Uani 1 1 d . . . . .
C6 C 0.54851(18) 0.22389(15) 0.17808(10) 0.0190(4) Uani 1 1 d . . . . .
C7 C 0.62799(17) 0.17791(15) 0.32013(10) 0.0182(4) Uani 1 1 d . . . . .
C8 C 0.85001(18) 0.57837(15) 0.36944(11) 0.0206(4) Uani 1 1 d . . . . .
C9 C 0.0817(2) 0.17488(17) 0.30360(12) 0.0263(5) Uani 1 1 d . . . . .
H9 H 0.031774 0.109917 0.291708 0.032 Uiso 1 1 calc R U . . .
C10 C 0.08367(19) 0.22841(17) 0.25887(11) 0.0230(5) Uani 1 1 d . . . . .
C11 C 0.27560(18) 0.16906(16) 0.12549(11) 0.0205(4) Uani 1 1 d . . . . .
C12 C 0.22696(18) 0.36540(16) 0.33858(11) 0.0219(5) Uani 1 1 d . . . . .
C13 C 0.73107(17) 0.25692(15) 0.32168(10) 0.0182(4) Uani 1 1 d . . . . .
C14 C 0.44196(18) 0.16382(15) 0.14394(10) 0.0189(4) Uani 1 1 d . . . . .
C15 C 0.16440(18) 0.38749(16) 0.23054(11) 0.0203(4) Uani 1 1 d . . . . .
C16 C 0.24324(18) 0.23991(16) 0.14050(11) 0.0206(4) Uani 1 1 d . . . . .
C17 C 0.22774(19) 0.10078(16) 0.06979(11) 0.0237(5) Uani 1 1 d . . . . .
C18 C 0.81476(17) 0.51634(15) 0.31137(11) 0.0186(4) Uani 1 1 d . . . . .
C19 C 0.83313(18) 0.25662(16) 0.34486(11) 0.0225(5) Uani 1 1 d . . . . .
H19 H 0.839608 0.203239 0.359012 0.027 Uiso 1 1 calc R U . . .
C20 C 0.78073(17) 0.54594(15) 0.25677(11) 0.0188(4) Uani 1 1 d . . . . .
C21 C 0.40644(19) 0.10049(16) 0.08741(11) 0.0218(5) Uani 1 1 d . . . . .
C22 C 0.74322(19) 0.48068(16) 0.19357(11) 0.0223(5) Uani 1 1 d . . . . .
H22 H 0.712862 0.413940 0.198674 0.027 Uiso 1 1 calc R U . . .
C23 C 0.78664(18) 0.63800(16) 0.26143(11) 0.0214(5) Uani 1 1 d . . . . .
H23 H 0.763248 0.657792 0.224619 0.026 Uiso 1 1 calc R U . . .
C24 C 0.85547(19) 0.67048(16) 0.37143(11) 0.0230(5) Uani 1 1 d . . . . .
H24 H 0.880422 0.712642 0.410542 0.028 Uiso 1 1 calc R U . . .
C25 C 0.56797(18) 0.19878(16) 0.35576(11) 0.0209(4) Uani 1 1 d . . . . .
C26 C 0.15899(18) 0.32451(16) 0.27585(11) 0.0204(4) Uani 1 1 d . . . . .
C27 C 0.1495(2) 0.21229(18) 0.36470(12) 0.0267(5) Uani 1 1 d . . . . .
C28 C 0.82577(18) 0.70201(15) 0.31839(11) 0.0216(5) Uani 1 1 d . . . . .
C29 C 0.4434(2) 0.63458(16) 0.20165(11) 0.0238(5) Uani 1 1 d . . . . .
C30 C 0.8819(2) 0.55002(16) 0.43086(11) 0.0256(5) Uani 1 1 d . . . . .
H30 H 0.865118 0.480760 0.421418 0.031 Uiso 1 1 calc R U . . .
C31 C 0.26464(19) 0.49412(16) 0.17672(11) 0.0213(5) Uani 1 1 d . . . . .
C32 C 0.62686(19) 0.21966(16) 0.15302(11) 0.0225(5) Uani 1 1 d . . . . .
H32 H 0.701487 0.257624 0.175261 0.027 Uiso 1 1 calc R U . . .
C33 C 0.64878(19) 0.05540(16) 0.24730(11) 0.0218(5) Uani 1 1 d . . . . .
H33 H 0.703965 0.113913 0.242117 0.026 Uiso 1 1 calc R U . . .
C34 C 0.41712(19) 0.04425(16) 0.30465(12) 0.0255(5) Uani 1 1 d . . . . .
C35 C 0.91707(18) 0.41572(16) 0.33235(11) 0.0225(5) Uani 1 1 d . . . . .
H35 H 0.980738 0.469423 0.335944 0.027 Uiso 1 1 calc R U . . .
C36 C 0.46481(19) 0.13157(17) 0.34726(12) 0.0249(5) Uani 1 1 d . . . . .
H36 H 0.425371 0.145463 0.371244 0.030 Uiso 1 1 calc R U . . .
C37 C 0.14831(19) 0.23515(17) 0.09670(11) 0.0247(5) Uani 1 1 d . . . . .
H37 H 0.120341 0.280049 0.104957 0.030 Uiso 1 1 calc R U . . .
C38 C 0.58475(19) 0.08638(16) 0.28132(11) 0.0211(5) Uani 1 1 d . . . . .
C39 C 0.2208(2) 0.30794(17) 0.38134(12) 0.0257(5) Uani 1 1 d . . . . .
H39 H 0.266956 0.335164 0.423189 0.031 Uiso 1 1 calc R U . . .
C40 C 0.8361(2) 0.80345(16) 0.32020(12) 0.0257(5) Uani 1 1 d . . . . .
H40 H 0.770440 0.799854 0.287592 0.031 Uiso 1 1 calc R U . . .
C41 C 0.4861(2) 0.10060(17) 0.06294(11) 0.0257(5) Uani 1 1 d . . . . .
H41 H 0.466192 0.060210 0.023857 0.031 Uiso 1 1 calc R U . . .
C42 C 0.5343(2) 0.31558(19) 0.42490(13) 0.0325(6) Uani 1 1 d . . . . .
H42A H 0.478220 0.313062 0.387815 0.049 Uiso 1 1 calc R U . . .
H42B H 0.569796 0.379703 0.451638 0.049 Uiso 1 1 calc R U . . .
H42C H 0.501244 0.269722 0.447342 0.049 Uiso 1 1 calc R U . . .
C43 C 0.2847(2) 0.03658(16) 0.05967(11) 0.0249(5) Uani 1 1 d . . . . .
C44 C 0.4370(2) 0.66847(17) 0.26425(12) 0.0300(5) Uani 1 1 d . . . . .
H44 H 0.391013 0.611692 0.276045 0.036 Uiso 1 1 calc R U . . .
C45 C 0.3025(2) 0.47179(17) 0.36074(11) 0.0253(5) Uani 1 1 d . . . . .
H45 H 0.333373 0.490975 0.327645 0.030 Uiso 1 1 calc R U . . .
C46 C 0.92510(19) 0.33384(17) 0.34733(12) 0.0253(5) Uani 1 1 d . . . . .
H46 H 0.993414 0.330813 0.359229 0.030 Uiso 1 1 calc R U . . .
C47 C 0.5268(2) 0.69273(17) 0.18291(12) 0.0269(5) Uani 1 1 d . . . . .
H47 H 0.580696 0.750356 0.210758 0.032 Uiso 1 1 calc R U . . .
C48 C 0.00193(19) 0.18026(17) 0.19364(12) 0.0261(5) Uani 1 1 d . . . . .
H48 H 0.023008 0.223341 0.165776 0.031 Uiso 1 1 calc R U . . .
C49 C 0.47883(19) 0.02165(16) 0.27385(11) 0.0231(5) Uani 1 1 d . . . . .
H49 H 0.448971 -0.039276 0.246862 0.028 Uiso 1 1 calc R U . . .
C50 C 0.36340(19) 0.54875(16) 0.16051(11) 0.0222(5) Uani 1 1 d . . . . .
C51 C 0.0951(2) 0.16593(18) 0.04174(12) 0.0289(5) Uani 1 1 d . . . . .
H51 H 0.030401 0.163106 0.013409 0.035 Uiso 1 1 calc R U . . .
C52 C 0.3698(2) 0.52330(17) 0.10210(12) 0.0279(5) Uani 1 1 d . . . . .
C53 C 0.5952(2) 0.15994(18) 0.09568(12) 0.0271(5) Uani 1 1 d . . . . .
H53 H 0.648570 0.159361 0.078380 0.033 Uiso 1 1 calc R U . . .
C54 C 0.5493(2) 0.48279(17) 0.31691(12) 0.0276(5) Uani 1 1 d . . . . .
H54A H 0.610899 0.528004 0.308491 0.041 Uiso 1 1 calc R U . . .
H54B H 0.574946 0.468116 0.356955 0.041 Uiso 1 1 calc R U . . .
H54C H 0.497963 0.510782 0.317901 0.041 Uiso 1 1 calc R U . . .
C55 C 0.1420(2) 0.14818(19) 0.41052(13) 0.0337(6) Uani 1 1 d . . . . .
H55 H 0.129275 0.084284 0.388152 0.040 Uiso 1 1 calc R U . . .
C56 C 0.4540(2) 0.58295(18) 0.08593(12) 0.0307(6) Uani 1 1 d . . . . .
H56 H 0.457872 0.564441 0.046508 0.037 Uiso 1 1 calc R U . . .
C57 C 0.1802(2) 0.52359(19) 0.15967(13) 0.0300(5) Uani 1 1 d . . . . .
H57 H 0.185960 0.571060 0.136431 0.036 Uiso 1 1 calc R U . . .
C58 C 0.2490(2) -0.01133(19) -0.00877(12) 0.0323(6) Uani 1 1 d . . . . .
H58A H 0.171749 -0.053965 -0.023591 0.048 Uiso 1 1 calc R U . . .
H58B H 0.290713 -0.047993 -0.013517 0.048 Uiso 1 1 calc R U . . .
H58C H 0.261786 0.037348 -0.032937 0.048 Uiso 1 1 calc R U . . .
C59 C 0.61836(19) 0.29094(16) 0.40598(11) 0.0241(5) Uani 1 1 d . . . . .
H59 H 0.658399 0.343950 0.388948 0.029 Uiso 1 1 calc R U . . .
C60 C 0.5330(2) 0.66872(17) 0.12488(12) 0.0263(5) Uani 1 1 d . . . . .
C61 C 0.5791(2) -0.00942(18) 0.18277(12) 0.0298(5) Uani 1 1 d . . . . .
H61A H 0.530420 0.016938 0.160824 0.045 Uiso 1 1 calc R U . . .
H61B H 0.536293 -0.073004 0.186802 0.045 Uiso 1 1 calc R U . . .
H61C H 0.626088 -0.013603 0.159467 0.045 Uiso 1 1 calc R U . . .
C62 C 0.3975(2) 0.49702(19) 0.42047(12) 0.0330(6) Uani 1 1 d . . . . .
H62A H 0.435315 0.456588 0.416262 0.049 Uiso 1 1 calc R U . . .
H62B H 0.370321 0.486779 0.454993 0.049 Uiso 1 1 calc R U . . .
H62C H 0.447621 0.563865 0.428450 0.049 Uiso 1 1 calc R U . . .
C63 C 0.7096(2) 0.00551(18) 0.28613(12) 0.0293(5) Uani 1 1 d . . . . .
H63A H 0.657233 -0.052982 0.291202 0.044 Uiso 1 1 calc R U . . .
H63B H 0.755841 0.047836 0.326864 0.044 Uiso 1 1 calc R U . . .
H63C H 0.754389 -0.010148 0.265089 0.044 Uiso 1 1 calc R U . . .
C64 C 0.1357(2) 0.10060(18) 0.02771(12) 0.0280(5) Uani 1 1 d . . . . .
H64 H 0.100274 0.055538 -0.010890 0.034 Uiso 1 1 calc R U . . .
C65 C 0.0827(2) 0.41969(19) 0.21275(12) 0.0289(5) Uani 1 1 d . . . . .
H65 H 0.022070 0.396324 0.226153 0.035 Uiso 1 1 calc R U . . .
C66 C 0.8180(3) 0.5652(2) 0.47155(13) 0.0373(6) Uani 1 1 d . . . . .
H66A H 0.740303 0.530064 0.448634 0.056 Uiso 1 1 calc R U . . .
H66B H 0.835644 0.633058 0.483025 0.056 Uiso 1 1 calc R U . . .
H66C H 0.837179 0.542053 0.509034 0.056 Uiso 1 1 calc R U . . .
C67 C 0.6541(2) 0.4914(2) 0.14416(12) 0.0340(6) Uani 1 1 d . . . . .
H67A H 0.684133 0.552271 0.132851 0.051 Uiso 1 1 calc R U . . .
H67B H 0.596439 0.489502 0.160317 0.051 Uiso 1 1 calc R U . . .
H67C H 0.624477 0.439311 0.107533 0.051 Uiso 1 1 calc R U . . .
C68 C 0.7142(2) 0.81369(19) 0.14866(13) 0.0356(6) Uani 1 1 d . . . . .
H68A H 0.764852 0.848633 0.128933 0.053 Uiso 1 1 calc R U . . .
H68B H 0.750851 0.789290 0.180921 0.053 Uiso 1 1 calc R U . . .
H68C H 0.688743 0.856357 0.167214 0.053 Uiso 1 1 calc R U . . .
C69 C 0.0009(2) 0.08461(18) 0.16831(13) 0.0333(6) Uani 1 1 d . . . . .
H69A H -0.046705 0.060061 0.124959 0.050 Uiso 1 1 calc R U . . .
H69B H -0.025826 0.039167 0.192641 0.050 Uiso 1 1 calc R U . . .
H69C H 0.074455 0.093622 0.171191 0.050 Uiso 1 1 calc R U . . .
C70 C 0.2995(2) -0.02316(19) 0.29128(14) 0.0333(6) Uani 1 1 d . . . . .
H70 H 0.280733 -0.079315 0.258125 0.040 Uiso 1 1 calc R U . . .
C71 C 0.2837(3) 0.4339(2) 0.05454(13) 0.0431(8) Uani 1 1 d . . . . .
H71 H 0.232457 0.398163 0.074898 0.052 Uiso 1 1 calc R U . . .
C72 C 0.9352(2) 0.86192(19) 0.30362(15) 0.0383(6) Uani 1 1 d . . . . .
H72A H 0.930808 0.828945 0.263853 0.057 Uiso 1 1 calc R U . . .
H72B H 1.001390 0.869411 0.335843 0.057 Uiso 1 1 calc R U . . .
H72C H 0.936644 0.924666 0.300605 0.057 Uiso 1 1 calc R U . . .
C73 C 0.8397(2) 0.4933(2) 0.17255(14) 0.0404(7) Uani 1 1 d . . . . .
H73A H 0.815707 0.446836 0.133705 0.061 Uiso 1 1 calc R U . . .
H73B H 0.894512 0.483462 0.204300 0.061 Uiso 1 1 calc R U . . .
H73C H 0.870865 0.557707 0.166130 0.061 Uiso 1 1 calc R U . . .
B1 B 0.4905(2) 0.38738(18) 0.26372(12) 0.0203(5) Uani 1 1 d . . . . .
C75 C 0.0890(2) 0.4849(2) 0.17604(13) 0.0338(6) Uani 1 1 d . . . . .
H75 H 0.031010 0.503002 0.162124 0.041 Uiso 1 1 calc R U . . .
C76 C 1.0039(2) 0.6046(2) 0.46624(14) 0.0397(7) Uani 1 1 d . . . . .
H76A H 1.044166 0.588918 0.441721 0.060 Uiso 1 1 calc R U . . .
H76B H 1.022038 0.586670 0.505909 0.060 Uiso 1 1 calc R U . . .
H76C H 1.023304 0.673071 0.473679 0.060 Uiso 1 1 calc R U . . .
C77 C 0.8416(2) 0.85507(18) 0.38179(13) 0.0350(6) Uani 1 1 d . . . . .
H77A H 0.838012 0.915891 0.377607 0.052 Uiso 1 1 calc R U . . .
H77B H 0.909651 0.866621 0.413910 0.052 Uiso 1 1 calc R U . . .
H77C H 0.780486 0.815797 0.393324 0.052 Uiso 1 1 calc R U . . .
C78 C 0.7007(2) 0.2846(2) 0.46255(13) 0.0354(6) Uani 1 1 d . . . . .
H78A H 0.758503 0.276178 0.450608 0.053 Uiso 1 1 calc R U . . .
H78B H 0.664527 0.230380 0.478563 0.053 Uiso 1 1 calc R U . . .
H78C H 0.731802 0.343272 0.494668 0.053 Uiso 1 1 calc R U . . .
C79 C 0.6183(2) 0.73128(18) 0.10053(13) 0.0321(6) Uani 1 1 d . . . . .
H79 H 0.647405 0.689735 0.082477 0.039 Uiso 1 1 calc R U . . .
C80 C 0.2383(2) 0.5303(2) 0.36872(14) 0.0374(6) Uani 1 1 d . . . . .
H80A H 0.181894 0.518678 0.329191 0.056 Uiso 1 1 calc R U . . .
H80B H 0.287372 0.598014 0.382160 0.056 Uiso 1 1 calc R U . . .
H80C H 0.204765 0.511383 0.399887 0.056 Uiso 1 1 calc R U . . .
C81 C 0.0441(3) 0.1351(2) 0.43044(15) 0.0431(7) Uani 1 1 d . . . . .
H81A H -0.021853 0.107938 0.393902 0.065 Uiso 1 1 calc R U . . .
H81B H 0.052724 0.196897 0.451460 0.065 Uiso 1 1 calc R U . . .
H81C H 0.038650 0.092175 0.458735 0.065 Uiso 1 1 calc R U . . .
C82 C 0.2581(2) -0.04137(18) 0.09650(13) 0.0350(6) Uani 1 1 d . . . . .
H82A H 0.180082 -0.081342 0.080684 0.053 Uiso 1 1 calc R U . . .
H82B H 0.280407 -0.011557 0.140354 0.053 Uiso 1 1 calc R U . . .
H82C H 0.297121 -0.080621 0.091815 0.053 Uiso 1 1 calc R U . . .
C83 C 0.2243(2) 0.0242(2) 0.26713(15) 0.0416(7) Uani 1 1 d . . . . .
H83A H 0.236718 0.046920 0.230733 0.062 Uiso 1 1 calc R U . . .
H83B H 0.239036 0.078065 0.299447 0.062 Uiso 1 1 calc R U . . .
H83C H 0.148887 -0.021921 0.255694 0.062 Uiso 1 1 calc R U . . .
C84 C 0.5477(2) 0.71620(19) 0.31603(13) 0.0354(6) Uani 1 1 d . . . . .
H84A H 0.587512 0.676636 0.315031 0.053 Uiso 1 1 calc R U . . .
H84B H 0.537354 0.723646 0.356139 0.053 Uiso 1 1 calc R U . . .
H84C H 0.588931 0.778801 0.310002 0.053 Uiso 1 1 calc R U . . .
C86 C -0.1120(2) 0.1667(2) 0.19206(14) 0.0400(7) Uani 1 1 d . . . . .
H86A H -0.162634 0.139769 0.149448 0.060 Uiso 1 1 calc R U . . .
H86B H -0.110743 0.228274 0.207468 0.060 Uiso 1 1 calc R U . . .
H86C H -0.135447 0.123361 0.218257 0.060 Uiso 1 1 calc R U . . .
C87 C 0.3820(3) 0.7375(2) 0.25921(16) 0.0486(8) Uani 1 1 d . . . . .
H87A H 0.425568 0.793773 0.247544 0.073 Uiso 1 1 calc R U . . .
H87B H 0.375780 0.756692 0.299201 0.073 Uiso 1 1 calc R U . . .
H87C H 0.309697 0.705807 0.227671 0.073 Uiso 1 1 calc R U . . .
C88 C 0.2444(3) 0.1819(3) 0.46658(16) 0.0499(8) Uani 1 1 d . . . . .
H88A H 0.306904 0.194531 0.452849 0.075 Uiso 1 1 calc R U . . .
H88B H 0.238372 0.132612 0.490299 0.075 Uiso 1 1 calc R U . . .
H88C H 0.254070 0.240283 0.492736 0.075 Uiso 1 1 calc R U . . .
C89 C 0.4317(3) 0.0645(2) 0.56714(15) 0.0507(8) Uani 1 1 d . . . . .
H89A H 0.463675 0.026488 0.590651 0.061 Uiso 1 1 calc R U . . .
H89B H 0.411597 0.101429 0.595207 0.061 Uiso 1 1 calc R U . . .
C90 C 0.2529(3) -0.0538(2) 0.53402(16) 0.0462(8) Uani 1 1 d . . . . .
H90A H 0.231719 -0.013338 0.558895 0.055 Uiso 1 1 calc R U . . .
H90B H 0.276068 -0.094368 0.559629 0.055 Uiso 1 1 calc R U . . .
C91 C 0.5648(3) 0.7681(2) 0.04794(15) 0.0547(9) Uani 1 1 d . . . . .
H91A H 0.617609 0.801186 0.028899 0.082 Uiso 1 1 calc R U . . .
H91B H 0.539001 0.812202 0.064416 0.082 Uiso 1 1 calc R U . . .
H91C H 0.503490 0.714503 0.016800 0.082 Uiso 1 1 calc R U . . .
C92 C 0.5118(3) 0.1302(3) 0.54397(18) 0.0603(10) Uani 1 1 d . . . . .
H92A H 0.535351 0.093532 0.518659 0.090 Uiso 1 1 calc R U . . .
H92B H 0.574460 0.175209 0.579109 0.090 Uiso 1 1 calc R U . . .
H92C H 0.478421 0.165102 0.518847 0.090 Uiso 1 1 calc R U . . .
C93 C 0.3337(3) 0.3694(2) 0.03444(19) 0.0709(14) Uani 1 1 d . . . . .
H93A H 0.276276 0.310845 0.005632 0.106 Uiso 1 1 calc R U . . .
H93B H 0.372812 0.353635 0.070859 0.106 Uiso 1 1 calc R U . . .
H93C H 0.384096 0.402363 0.013979 0.106 Uiso 1 1 calc R U . . .
C94 C 0.1592(3) -0.1144(3) 0.4774(2) 0.0689(11) Uani 1 1 d . . . . .
H94A H 0.137387 -0.073913 0.451978 0.103 Uiso 1 1 calc R U . . .
H94B H 0.098543 -0.153435 0.489400 0.103 Uiso 1 1 calc R U . . .
H94C H 0.179946 -0.155831 0.453733 0.103 Uiso 1 1 calc R U . . .
C95 C 0.2184(3) 0.4598(3) -0.00042(17) 0.0839(16) Uani 1 1 d . . . . .
H95A H 0.161177 0.401564 -0.029633 0.126 Uiso 1 1 calc R U . . .
H95B H 0.266572 0.495446 -0.021260 0.126 Uiso 1 1 calc R U . . .
H95C H 0.185765 0.498996 0.014588 0.126 Uiso 1 1 calc R U . . .
C96 C 0.2815(3) -0.0594(3) 0.34817(19) 0.0654(11) Uani 1 1 d . . . . .
H96A H 0.206058 -0.105411 0.337093 0.098 Uiso 1 1 calc R U . . .
H96B H 0.297098 -0.005888 0.380990 0.098 Uiso 1 1 calc R U . . .
H96C H 0.329708 -0.090253 0.362835 0.098 Uiso 1 1 calc R U . . .
O1_1 O 0.0531(3) 0.7333(2) 0.05921(14) 0.0556(9) Uani 0.782(4) 1 d D U P A 1
C1_1 C 0.1101(5) 0.6837(4) 0.0389(3) 0.0717(15) Uani 0.782(4) 1 d D U P A 1
H1A_1 H 0.079939 0.616892 0.042515 0.086 Uiso 0.782(4) 1 calc R U P A 1
H1B_1 H 0.187760 0.714358 0.064634 0.086 Uiso 0.782(4) 1 calc R U P A 1
C2_1 C 0.0969(6) 0.6873(5) -0.0277(3) 0.097(2) Uani 0.782(4) 1 d D U P A 1
H2A_1 H 0.118192 0.640927 -0.045938 0.146 Uiso 0.782(4) 1 calc R U P A 1
H2B_1 H 0.142948 0.751202 -0.029633 0.146 Uiso 0.782(4) 1 calc R U P A 1
H2C_1 H 0.021115 0.672125 -0.050660 0.146 Uiso 0.782(4) 1 calc R U P A 1
C3_1 C 0.0618(5) 0.7355(4) 0.1218(3) 0.0803(18) Uani 0.782(4) 1 d D U P A 1
H3A_1 H 0.138665 0.769094 0.148657 0.096 Uiso 0.782(4) 1 calc R U P A 1
H3B_1 H 0.033557 0.669869 0.127814 0.096 Uiso 0.782(4) 1 calc R U P A 1
C4_1 C -0.0015(14) 0.7854(12) 0.1389(7) 0.119(4) Uani 0.782(4) 1 d D U P A 1
H4A_1 H -0.077501 0.751940 0.112109 0.178 Uiso 0.782(4) 1 calc R U P A 1
H4B_1 H 0.027665 0.850740 0.133578 0.178 Uiso 0.782(4) 1 calc R U P A 1
H4C_1 H 0.003708 0.786562 0.182109 0.178 Uiso 0.782(4) 1 calc R U P A 1
O1_2 O 0.0436(8) 0.7488(7) 0.2234(5) 0.053(3) Uani 0.218(4) 1 d D U P A 2
C1_2 C 0.1145(10) 0.7134(9) 0.2579(6) 0.050(3) Uani 0.218(4) 1 d D U P A 2
H1A_2 H 0.190284 0.760831 0.269114 0.060 Uiso 0.218(4) 1 calc R U P A 2
H1B_2 H 0.106362 0.654506 0.232176 0.060 Uiso 0.218(4) 1 calc R U P A 2
C2_2 C 0.0912(11) 0.6933(9) 0.3143(7) 0.051(4) Uani 0.218(4) 1 d D U P A 2
H2A_2 H 0.024165 0.635516 0.303503 0.076 Uiso 0.218(4) 1 calc R U P A 2
H2B_2 H 0.082707 0.746849 0.334945 0.076 Uiso 0.218(4) 1 calc R U P A 2
H2C_2 H 0.151061 0.684231 0.342245 0.076 Uiso 0.218(4) 1 calc R U P A 2
C3_2 C 0.0585(17) 0.7584(16) 0.1661(7) 0.072(5) Uani 0.218(4) 1 d D U P A 2
H3A_2 H 0.042346 0.695637 0.141385 0.087 Uiso 0.218(4) 1 calc R U P A 2
H3B_2 H 0.134555 0.801420 0.172997 0.087 Uiso 0.218(4) 1 calc R U P A 2
C4_2 C -0.016(4) 0.798(4) 0.1321(14) 0.086(10) Uani 0.218(4) 1 d D U P A 2
H4A_2 H 0.006000 0.821354 0.098036 0.129 Uiso 0.218(4) 1 calc R U P A 2
H4B_2 H -0.013377 0.851180 0.160620 0.129 Uiso 0.218(4) 1 calc R U P A 2
H4C_2 H -0.090517 0.748650 0.115512 0.129 Uiso 0.218(4) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge2 B1 1.948(5) . ?
Ge2 C16 1.957(5) . ?
Ge2 C5 1.977(4) . ?
Ge1 C6 1.957(4) . ?
Ge1 B1 1.962(4) . ?
Ge1 C4 1.974(5) . ?
O1 C11 1.389(4) . ?
O1 C14 1.389(3) . ?
O3 C90 1.408(4) . ?
O3 C89 1.410(5) . ?
C3 C4 1.405(4) . ?
C3 C35 1.405(4) . ?
C3 C18 1.507(4) . ?
C4 C13 1.416(4) . ?
C5 C31 1.411(4) . ?
C5 C15 1.418(4) . ?
C6 C14 1.383(5) . ?
C6 C32 1.404(4) . ?
C7 C38 1.413(4) . ?
C7 C25 1.430(4) . ?
C7 C13 1.507(4) . ?
C8 C24 1.403(4) . ?
C8 C18 1.411(4) . ?
C8 C30 1.528(4) . ?
C9 C27 1.386(5) . ?
C9 C10 1.393(4) . ?
C9 H9 0.9500 . ?
C10 C26 1.411(4) . ?
C10 C48 1.527(5) . ?
C11 C16 1.390(4) . ?
C11 C17 1.396(4) . ?
C12 C39 1.399(4) . ?
C12 C26 1.420(5) . ?
C12 C45 1.535(5) . ?
C13 C19 1.397(4) . ?
C14 C21 1.392(4) . ?
C15 C65 1.403(4) . ?
C15 C26 1.505(4) . ?
C16 C37 1.412(4) . ?
C17 C64 1.392(4) . ?
C17 C43 1.536(4) . ?
C18 C20 1.409(4) . ?
C19 C46 1.387(4) . ?
C19 H19 0.9500 . ?
C20 C23 1.396(4) . ?
C20 C22 1.521(4) . ?
C21 C41 1.394(4) . ?
C21 C43 1.534(5) . ?
C22 C67 1.524(4) . ?
C22 C73 1.526(4) . ?
C22 H22 1.0000 . ?
C23 C28 1.397(4) . ?
C23 H23 0.9500 . ?
C24 C28 1.383(4) . ?
C24 H24 0.9500 . ?
C25 C36 1.389(4) . ?
C25 C59 1.535(5) . ?
C27 C39 1.391(5) . ?
C27 C55 1.527(4) . ?
C28 C40 1.526(4) . ?
C29 C47 1.403(4) . ?
C29 C50 1.411(5) . ?
C29 C44 1.527(4) . ?
C30 C66 1.531(4) . ?
C30 C76 1.535(5) . ?
C30 H30 1.0000 . ?
C31 C57 1.407(4) . ?
C31 C50 1.513(4) . ?
C32 C53 1.390(4) . ?
C32 H32 0.9500 . ?
C33 C38 1.521(4) . ?
C33 C61 1.534(5) . ?
C33 C63 1.537(4) . ?
C33 H33 1.0000 . ?
C34 C49 1.384(4) . ?
C34 C36 1.396(5) . ?
C34 C70 1.523(5) . ?
C35 C46 1.391(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C51 1.389(5) . ?
C37 H37 0.9500 . ?
C38 C49 1.411(4) . ?
C39 H39 0.9500 . ?
C40 C77 1.529(4) . ?
C40 C72 1.538(4) . ?
C40 H40 1.0000 . ?
C41 C53 1.401(5) . ?
C41 H41 0.9500 . ?
C42 C59 1.532(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C58 1.533(4) . ?
C43 C82 1.546(4) . ?
C44 C84 1.534(5) . ?
C44 C87 1.540(5) . ?
C44 H44 1.0000 . ?
C45 C62 1.528(5) . ?
C45 C80 1.537(4) . ?
C45 H45 1.0000 . ?
C46 H46 0.9500 . ?
C47 C60 1.391(4) . ?
C47 H47 0.9500 . ?
C48 C86 1.537(5) . ?
C48 C69 1.537(4) . ?
C48 H48 1.0000 . ?
C49 H49 0.9500 . ?
C50 C52 1.405(4) . ?
C51 C64 1.393(4) . ?
C51 H51 0.9500 . ?
C52 C56 1.385(4) . ?
C52 C71 1.521(5) . ?
C53 H53 0.9500 . ?
C54 B1 1.597(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C88 1.521(6) . ?
C55 C81 1.529(5) . ?
C55 H55 1.0000 . ?
C56 C60 1.390(5) . ?
C56 H56 0.9500 . ?
C57 C75 1.383(4) . ?
C57 H57 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C78 1.532(5) . ?
C59 H59 1.0000 . ?
C60 C79 1.529(4) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64 0.9500 . ?
C65 C75 1.382(4) . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C79 1.517(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C83 1.526(5) . ?
C70 C96 1.531(5) . ?
C70 H70 1.0000 . ?
C71 C93 1.531(5) . ?
C71 C95 1.537(6) . ?
C71 H71 1.0000 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C75 H75 0.9500 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C91 1.529(5) . ?
C79 H79 1.0000 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C92 1.485(6) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C94 1.489(6) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
O1_1 C3_1 1.414(6) . ?
O1_1 C1_1 1.438(6) . ?
C1_1 C2_1 1.506(8) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1B_1 0.9900 . ?
C2_1 H2A_1 0.9800 . ?
C2_1 H2B_1 0.9800 . ?
C2_1 H2C_1 0.9800 . ?
C3_1 C4_1 1.487(11) . ?
C3_1 H3A_1 0.9900 . ?
C3_1 H3B_1 0.9900 . ?
C4_1 H4A_1 0.9800 . ?
C4_1 H4B_1 0.9800 . ?
C4_1 H4C_1 0.9800 . ?
O1_2 C3_2 1.413(13) . ?
O1_2 C1_2 1.416(12) . ?
C1_2 C2_2 1.469(14) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1B_2 0.9900 . ?
C2_2 H2A_2 0.9800 . ?
C2_2 H2B_2 0.9800 . ?
C2_2 H2C_2 0.9800 . ?
C3_2 C4_2 1.503(16) . ?
C3_2 H3A_2 0.9900 . ?
C3_2 H3B_2 0.9900 . ?
C4_2 H4A_2 0.9800 . ?
C4_2 H4B_2 0.9800 . ?
C4_2 H4C_2 0.9800 . ?

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
B1 Ge2 C16 132.72(15) . . ?
B1 Ge2 C5 125.97(16) . . ?
C16 Ge2 C5 100.72(18) . . ?
C6 Ge1 B1 128.89(15) . . ?
C6 Ge1 C4 100.82(18) . . ?
B1 Ge1 C4 128.70(15) . . ?
C11 O1 C14 112.4(2) . . ?
C90 O3 C89 113.5(3) . . ?
C4 C3 C35 118.6(2) . . ?
C4 C3 C18 122.6(2) . . ?
C35 C3 C18 118.2(2) . . ?
C3 C4 C13 119.8(2) . . ?
C3 C4 Ge1 125.7(2) . . ?
C13 C4 Ge1 114.11(19) . . ?
C31 C5 C15 119.5(2) . . ?
C31 C5 Ge2 121.11(19) . . ?
C15 C5 Ge2 118.2(2) . . ?
C14 C6 C32 116.5(2) . . ?
C14 C6 Ge1 116.9(2) . . ?
C32 C6 Ge1 126.4(2) . . ?
C38 C7 C25 119.0(2) . . ?
C38 C7 C13 122.3(2) . . ?
C25 C7 C13 118.5(2) . . ?
C24 C8 C18 118.9(2) . . ?
C24 C8 C30 117.9(2) . . ?
C18 C8 C30 123.2(2) . . ?
C27 C9 C10 122.8(3) . . ?
C27 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C9 C10 C26 119.0(3) . . ?
C9 C10 C48 118.0(3) . . ?
C26 C10 C48 123.0(3) . . ?
O1 C11 C16 115.3(2) . . ?
O1 C11 C17 119.1(2) . . ?
C16 C11 C17 125.5(2) . . ?
C39 C12 C26 118.9(3) . . ?
C39 C12 C45 119.6(3) . . ?
C26 C12 C45 121.4(2) . . ?
C19 C13 C4 119.5(2) . . ?
C19 C13 C7 123.6(2) . . ?
C4 C13 C7 116.8(2) . . ?
C6 C14 O1 114.7(2) . . ?
C6 C14 C21 125.7(2) . . ?
O1 C14 C21 119.6(2) . . ?
C65 C15 C5 119.2(2) . . ?
C65 C15 C26 118.6(2) . . ?
C5 C15 C26 122.0(2) . . ?
C11 C16 C37 115.3(2) . . ?
C11 C16 Ge2 119.1(2) . . ?
C37 C16 Ge2 124.9(2) . . ?
C64 C17 C11 116.5(3) . . ?
C64 C17 C43 126.4(2) . . ?
C11 C17 C43 116.9(2) . . ?
C20 C18 C8 119.8(2) . . ?
C20 C18 C3 123.6(2) . . ?
C8 C18 C3 116.6(2) . . ?
C46 C19 C13 120.4(2) . . ?
C46 C19 H19 119.8 . . ?
C13 C19 H19 119.8 . . ?
C23 C20 C18 118.9(2) . . ?
C23 C20 C22 120.2(2) . . ?
C18 C20 C22 120.8(2) . . ?
C14 C21 C41 116.2(3) . . ?
C14 C21 C43 116.6(2) . . ?
C41 C21 C43 127.1(2) . . ?
C20 C22 C67 114.3(2) . . ?
C20 C22 C73 110.2(3) . . ?
C67 C22 C73 111.0(3) . . ?
C20 C22 H22 107.0 . . ?
C67 C22 H22 107.0 . . ?
C73 C22 H22 107.0 . . ?
C20 C23 C28 122.2(2) . . ?
C20 C23 H23 118.9 . . ?
C28 C23 H23 118.9 . . ?
C28 C24 C8 122.3(2) . . ?
C28 C24 H24 118.9 . . ?
C8 C24 H24 118.9 . . ?
C36 C25 C7 119.1(2) . . ?
C36 C25 C59 119.6(2) . . ?
C7 C25 C59 121.1(2) . . ?
C10 C26 C12 119.3(2) . . ?
C10 C26 C15 122.1(3) . . ?
C12 C26 C15 118.5(2) . . ?
C9 C27 C39 117.6(3) . . ?
C9 C27 C55 119.2(3) . . ?
C39 C27 C55 123.1(3) . . ?
C24 C28 C23 117.9(2) . . ?
C24 C28 C40 122.5(2) . . ?
C23 C28 C40 119.6(2) . . ?
C47 C29 C50 119.1(3) . . ?
C47 C29 C44 119.4(3) . . ?
C50 C29 C44 121.4(2) . . ?
C8 C30 C66 112.1(2) . . ?
C8 C30 C76 111.0(3) . . ?
C66 C30 C76 110.0(3) . . ?
C8 C30 H30 107.9 . . ?
C66 C30 H30 107.9 . . ?
C76 C30 H30 107.9 . . ?
C57 C31 C5 118.8(2) . . ?
C57 C31 C50 115.4(2) . . ?
C5 C31 C50 125.7(2) . . ?
C53 C32 C6 120.0(3) . . ?
C53 C32 H32 120.0 . . ?
C6 C32 H32 120.0 . . ?
C38 C33 C61 113.6(2) . . ?
C38 C33 C63 110.2(2) . . ?
C61 C33 C63 109.6(2) . . ?
C38 C33 H33 107.7 . . ?
C61 C33 H33 107.7 . . ?
C63 C33 H33 107.7 . . ?
C49 C34 C36 118.2(2) . . ?
C49 C34 C70 120.9(3) . . ?
C36 C34 C70 120.8(3) . . ?
C46 C35 C3 121.0(2) . . ?
C46 C35 H35 119.5 . . ?
C3 C35 H35 119.5 . . ?
C25 C36 C34 122.2(2) . . ?
C25 C36 H36 118.9 . . ?
C34 C36 H36 118.9 . . ?
C51 C37 C16 121.1(3) . . ?
C51 C37 H37 119.4 . . ?
C16 C37 H37 119.4 . . ?
C49 C38 C7 119.0(2) . . ?
C49 C38 C33 118.9(2) . . ?
C7 C38 C33 122.1(2) . . ?
C27 C39 C12 122.3(3) . . ?
C27 C39 H39 118.9 . . ?
C12 C39 H39 118.9 . . ?
C28 C40 C77 114.3(2) . . ?
C28 C40 C72 110.2(2) . . ?
C77 C40 C72 109.8(3) . . ?
C28 C40 H40 107.4 . . ?
C77 C40 H40 107.4 . . ?
C72 C40 H40 107.4 . . ?
C21 C41 C53 120.3(3) . . ?
C21 C41 H41 119.8 . . ?
C53 C41 H41 119.8 . . ?
C59 C42 H42A 109.5 . . ?
C59 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C59 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C58 C43 C21 112.7(3) . . ?
C58 C43 C17 112.1(2) . . ?
C21 C43 C17 105.9(2) . . ?
C58 C43 C82 108.7(2) . . ?
C21 C43 C82 108.2(2) . . ?
C17 C43 C82 109.2(2) . . ?
C29 C44 C84 113.3(3) . . ?
C29 C44 C87 110.2(3) . . ?
C84 C44 C87 109.4(3) . . ?
C29 C44 H44 107.9 . . ?
C84 C44 H44 107.9 . . ?
C87 C44 H44 107.9 . . ?
C62 C45 C12 114.1(3) . . ?
C62 C45 C80 109.6(2) . . ?
C12 C45 C80 110.4(3) . . ?
C62 C45 H45 107.5 . . ?
C12 C45 H45 107.5 . . ?
C80 C45 H45 107.5 . . ?
C19 C46 C35 119.9(2) . . ?
C19 C46 H46 120.1 . . ?
C35 C46 H46 120.1 . . ?
C60 C47 C29 122.1(3) . . ?
C60 C47 H47 118.9 . . ?
C29 C47 H47 118.9 . . ?
C10 C48 C86 110.4(3) . . ?
C10 C48 C69 112.6(2) . . ?
C86 C48 C69 110.2(3) . . ?
C10 C48 H48 107.8 . . ?
C86 C48 H48 107.8 . . ?
C69 C48 H48 107.8 . . ?
C34 C49 C38 122.0(3) . . ?
C34 C49 H49 119.0 . . ?
C38 C49 H49 119.0 . . ?
C52 C50 C29 119.2(3) . . ?
C52 C50 C31 121.4(3) . . ?
C29 C50 C31 118.8(2) . . ?
C37 C51 C64 120.7(3) . . ?
C37 C51 H51 119.6 . . ?
C64 C51 H51 119.6 . . ?
C56 C52 C50 119.5(3) . . ?
C56 C52 C71 118.6(3) . . ?
C50 C52 C71 121.8(3) . . ?
C32 C53 C41 121.2(3) . . ?
C32 C53 H53 119.4 . . ?
C41 C53 H53 119.4 . . ?
B1 C54 H54A 109.5 . . ?
B1 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
B1 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C88 C55 C27 113.9(3) . . ?
C88 C55 C81 110.8(3) . . ?
C27 C55 C81 110.2(2) . . ?
C88 C55 H55 107.2 . . ?
C27 C55 H55 107.2 . . ?
C81 C55 H55 107.2 . . ?
C52 C56 C60 122.8(3) . . ?
C52 C56 H56 118.6 . . ?
C60 C56 H56 118.6 . . ?
C75 C57 C31 121.3(3) . . ?
C75 C57 H57 119.3 . . ?
C31 C57 H57 119.3 . . ?
C43 C58 H58A 109.5 . . ?
C43 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C43 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C42 C59 C78 110.5(2) . . ?
C42 C59 C25 113.3(2) . . ?
C78 C59 C25 109.9(2) . . ?
C42 C59 H59 107.7 . . ?
C78 C59 H59 107.7 . . ?
C25 C59 H59 107.7 . . ?
C56 C60 C47 117.3(3) . . ?
C56 C60 C79 118.1(3) . . ?
C47 C60 C79 124.6(3) . . ?
C33 C61 H61A 109.5 . . ?
C33 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C33 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C45 C62 H62A 109.5 . . ?
C45 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C45 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C33 C63 H63A 109.5 . . ?
C33 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C33 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C17 C64 C51 120.6(3) . . ?
C17 C64 H64 119.7 . . ?
C51 C64 H64 119.7 . . ?
C75 C65 C15 121.0(2) . . ?
C75 C65 H65 119.5 . . ?
C15 C65 H65 119.5 . . ?
C30 C66 H66A 109.5 . . ?
C30 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C30 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C22 C67 H67A 109.5 . . ?
C22 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C22 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C79 C68 H68A 109.5 . . ?
C79 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C79 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C48 C69 H69A 109.5 . . ?
C48 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C48 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C34 C70 C83 110.8(3) . . ?
C34 C70 C96 111.9(3) . . ?
C83 C70 C96 110.5(3) . . ?
C34 C70 H70 107.8 . . ?
C83 C70 H70 107.8 . . ?
C96 C70 H70 107.8 . . ?
C52 C71 C93 111.0(3) . . ?
C52 C71 C95 110.6(3) . . ?
C93 C71 C95 112.6(3) . . ?
C52 C71 H71 107.5 . . ?
C93 C71 H71 107.5 . . ?
C95 C71 H71 107.5 . . ?
C40 C72 H72A 109.5 . . ?
C40 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C40 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C22 C73 H73A 109.5 . . ?
C22 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C22 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C54 B1 Ge2 120.1(2) . . ?
C54 B1 Ge1 118.4(2) . . ?
Ge2 B1 Ge1 121.42(18) . . ?
C65 C75 C57 119.7(2) . . ?
C65 C75 H75 120.2 . . ?
C57 C75 H75 120.2 . . ?
C30 C76 H76A 109.5 . . ?
C30 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C30 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C40 C77 H77A 109.5 . . ?
C40 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C40 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C59 C78 H78A 109.5 . . ?
C59 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C59 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C68 C79 C91 109.9(3) . . ?
C68 C79 C60 115.5(3) . . ?
C91 C79 C60 109.7(3) . . ?
C68 C79 H79 107.2 . . ?
C91 C79 H79 107.2 . . ?
C60 C79 H79 107.2 . . ?
C45 C80 H80A 109.5 . . ?
C45 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C45 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C55 C81 H81A 109.5 . . ?
C55 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C55 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C43 C82 H82A 109.5 . . ?
C43 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C43 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C70 C83 H83A 109.5 . . ?
C70 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C70 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C44 C84 H84A 109.5 . . ?
C44 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C44 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C48 C86 H86A 109.5 . . ?
C48 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C48 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C44 C87 H87A 109.5 . . ?
C44 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C44 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C55 C88 H88A 109.5 . . ?
C55 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C55 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O3 C89 C92 109.2(3) . . ?
O3 C89 H89A 109.8 . . ?
C92 C89 H89A 109.8 . . ?
O3 C89 H89B 109.8 . . ?
C92 C89 H89B 109.8 . . ?
H89A C89 H89B 108.3 . . ?
O3 C90 C94 109.2(3) . . ?
O3 C90 H90A 109.8 . . ?
C94 C90 H90A 109.8 . . ?
O3 C90 H90B 109.8 . . ?
C94 C90 H90B 109.8 . . ?
H90A C90 H90B 108.3 . . ?
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 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C71 C93 H93A 109.5 . . ?
C71 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C71 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C90 C94 H94A 109.5 . . ?
C90 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C90 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C71 C95 H95A 109.5 . . ?
C71 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C71 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C70 C96 H96A 109.5 . . ?
C70 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C70 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C3_1 O1_1 C1_1 112.4(4) . . ?
O1_1 C1_1 C2_1 107.7(4) . . ?
O1_1 C1_1 H1A_1 110.2 . . ?
C2_1 C1_1 H1A_1 110.2 . . ?
O1_1 C1_1 H1B_1 110.2 . . ?
C2_1 C1_1 H1B_1 110.2 . . ?
H1A_1 C1_1 H1B_1 108.5 . . ?
C1_1 C2_1 H2A_1 109.5 . . ?
C1_1 C2_1 H2B_1 109.5 . . ?
H2A_1 C2_1 H2B_1 109.5 . . ?
C1_1 C2_1 H2C_1 109.5 . . ?
H2A_1 C2_1 H2C_1 109.5 . . ?
H2B_1 C2_1 H2C_1 109.5 . . ?
O1_1 C3_1 C4_1 109.2(7) . . ?
O1_1 C3_1 H3A_1 109.8 . . ?
C4_1 C3_1 H3A_1 109.8 . . ?
O1_1 C3_1 H3B_1 109.8 . . ?
C4_1 C3_1 H3B_1 109.8 . . ?
H3A_1 C3_1 H3B_1 108.3 . . ?
C3_1 C4_1 H4A_1 109.5 . . ?
C3_1 C4_1 H4B_1 109.5 . . ?
H4A_1 C4_1 H4B_1 109.5 . . ?
C3_1 C4_1 H4C_1 109.5 . . ?
H4A_1 C4_1 H4C_1 109.5 . . ?
H4B_1 C4_1 H4C_1 109.5 . . ?
C3_2 O1_2 C1_2 110.5(12) . . ?
O1_2 C1_2 C2_2 110.8(10) . . ?
O1_2 C1_2 H1A_2 109.5 . . ?
C2_2 C1_2 H1A_2 109.5 . . ?
O1_2 C1_2 H1B_2 109.5 . . ?
C2_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1B_2 108.1 . . ?
C1_2 C2_2 H2A_2 109.5 . . ?
C1_2 C2_2 H2B_2 109.5 . . ?
H2A_2 C2_2 H2B_2 109.5 . . ?
C1_2 C2_2 H2C_2 109.5 . . ?
H2A_2 C2_2 H2C_2 109.5 . . ?
H2B_2 C2_2 H2C_2 109.5 . . ?
O1_2 C3_2 C4_2 108.5(17) . . ?
O1_2 C3_2 H3A_2 110.0 . . ?
C4_2 C3_2 H3A_2 110.0 . . ?
O1_2 C3_2 H3B_2 110.0 . . ?
C4_2 C3_2 H3B_2 110.0 . . ?
H3A_2 C3_2 H3B_2 108.4 . . ?
C3_2 C4_2 H4A_2 109.5 . . ?
C3_2 C4_2 H4B_2 109.5 . . ?
H4A_2 C4_2 H4B_2 109.5 . . ?
C3_2 C4_2 H4C_2 109.5 . . ?
H4A_2 C4_2 H4C_2 109.5 . . ?
H4B_2 C4_2 H4C_2 109.5 . . ?

_refine_diff_density_max         1.575
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.071



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SC215_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2504372'
loop_
_audit_author_name
_audit_author_address
'Dr. Hartmut Schubert'
;Eberhard Karls Universitaet Tuebingen
Germany
;
_audit_update_record             
;
2025-11-20 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;


_vrf_PLAT220_SC215_0m_a          
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range
RESPONSE: All atomic species were identified correctly
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C95 H130 B Cl Ge2 K O3'
_chemical_formula_weight         1550.52

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'
K K 0.2009 0.2494 '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'
H H 0.0000 0.0000 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.9575(3)
_cell_length_b                   24.6291(4)
_cell_length_c                   25.5330(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.9240(10)
_cell_angle_gamma                90
_cell_volume                     8671.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9427
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      29.47

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_F_000             3316
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_exptl_absorpt_coefficient_mu    0.820
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6707
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            180203
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.569
_diffrn_reflns_theta_max         29.512
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             23971
_reflns_number_gt                19309
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  Platon,Wingx,Shelxle,DSR
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0571P)²+16.4953P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23971
_refine_ls_number_parameters     1057
_refine_ls_number_restraints     452
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1460
_refine_ls_wR_factor_gt          0.1363
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
K1 K 0.47816(4) 0.34402(2) 0.39117(2) 0.02788(12) Uani 1 1 d . . . . .
Cl1 Cl 0.40747(4) 0.30069(2) 0.28010(3) 0.02306(12) Uani 1 1 d . . . . .
B1 B 0.43684(19) 0.37340(10) 0.27348(11) 0.0180(5) Uani 1 1 d . . . . .
Ge1 Ge 0.32791(2) 0.42282(2) 0.27693(2) 0.01897(6) Uani 1 1 d . . . . .
Ge02 Ge 0.56952(2) 0.38630(2) 0.25932(2) 0.02060(7) Uani 1 1 d . . . . .
O2 O 0.4829(7) 0.4899(4) 0.2631(3) 0.0203(8) Uani 0.426(7) 1 d . U P A 2
O1 O 0.4780(4) 0.4903(3) 0.2450(3) 0.0287(14) Uani 0.574(7) 1 d . U P A 1
C2 C 0.33603(17) 0.50145(9) 0.28519(10) 0.0205(5) Uani 1 1 d . . . . .
C3 C 0.17176(16) 0.38979(9) 0.33864(9) 0.0152(4) Uani 1 1 d . . . . .
C4 C 0.24069(16) 0.36347(9) 0.38281(9) 0.0160(4) Uani 1 1 d . . . . .
C5 C 0.00170(17) 0.41017(10) 0.30985(10) 0.0190(4) Uani 1 1 d . . . . .
H5 H -0.062415 0.413965 0.317528 0.023 Uiso 1 1 calc R U . . .
C6 C 0.11696(16) 0.41980(9) 0.24840(9) 0.0158(4) Uani 1 1 d . . . . .
C7 C 0.02176(17) 0.42100(9) 0.25939(10) 0.0183(4) Uani 1 1 d . . . . .
H7 H -0.029963 0.429388 0.231789 0.022 Uiso 1 1 calc R U . . .
C8 C 0.63492(18) 0.45622(10) 0.25825(10) 0.0222(5) Uani 1 1 d . . . . .
C9 C 0.73409(17) 0.31977(9) 0.31498(10) 0.0194(5) Uani 1 1 d . . . . .
C10 C 0.19492(16) 0.40634(8) 0.28908(9) 0.0143(4) Uani 1 1 d . . . . .
C11 C 0.82757(18) 0.29829(10) 0.31636(11) 0.0236(5) Uani 1 1 d . . . . .
H11 H 0.864834 0.288949 0.349488 0.028 Uiso 1 1 calc R U . . .
C12 C 0.28980(18) 0.39403(10) 0.42552(10) 0.0218(5) Uani 1 1 d . . . . .
C13 C 0.07621(17) 0.39375(9) 0.34899(9) 0.0182(4) Uani 1 1 d . . . . .
H13 H 0.062376 0.385054 0.383289 0.022 Uiso 1 1 calc R U . . .
C14 C 0.86641(18) 0.29049(11) 0.27013(11) 0.0275(6) Uani 1 1 d . . . . .
H14 H 0.931243 0.278061 0.271777 0.033 Uiso 1 1 calc R U . . .
C15 C 0.7535(2) 0.41971(10) 0.38465(10) 0.0248(5) Uani 1 1 d . . . . .
H15 H 0.759060 0.416662 0.346182 0.030 Uiso 1 1 calc R U . . .
C16 C 0.67963(16) 0.33518(9) 0.26585(10) 0.0185(4) Uani 1 1 d . . . . .
C17 C 0.73428(18) 0.46563(11) 0.26134(10) 0.0232(5) Uani 1 1 d . . . . .
H17 H 0.777092 0.435883 0.259806 0.028 Uiso 1 1 calc R U . . .
C18 C 0.69954(16) 0.32077(9) 0.36787(10) 0.0186(4) Uani 1 1 d . . . . .
C19 C 0.3336(2) 0.36713(11) 0.47144(10) 0.0264(5) Uani 1 1 d . . . . .
H19 H 0.356801 0.389167 0.503812 0.032 Uiso 1 1 calc R U . . .
C20 C 0.26944(19) 0.53562(10) 0.30387(10) 0.0241(5) Uani 1 1 d . . . . .
H20 H 0.210451 0.521162 0.312093 0.029 Uiso 1 1 calc R U . . .
C21 C 0.65288(18) 0.26904(10) 0.44084(11) 0.0247(5) Uani 1 1 d . . . . .
H21 H 0.638129 0.233001 0.455785 0.030 Uiso 1 1 calc R U . . .
C22 C 0.24152(17) 0.30613(9) 0.38617(9) 0.0179(4) Uani 1 1 d . . . . .
C23 C 0.66548(17) 0.27191(10) 0.38745(11) 0.0223(5) Uani 1 1 d . . . . .
C24 C 0.67065(18) 0.31301(10) 0.47503(10) 0.0234(5) Uani 1 1 d . . . . .
C25 C 0.81059(18) 0.30083(12) 0.22187(11) 0.0285(6) Uani 1 1 d . . . . .
H25 H 0.835939 0.293392 0.190178 0.034 Uiso 1 1 calc R U . . .
C26 C 0.33216(19) 0.31068(11) 0.47601(10) 0.0263(5) Uani 1 1 d . . . . .
C27 C 0.14692(18) 0.38255(11) 0.16106(10) 0.0235(5) Uani 1 1 d . . . . .
C28 C 0.71455(17) 0.36621(9) 0.40180(10) 0.0196(4) Uani 1 1 d . . . . .
C29 C 0.3747(2) 0.61285(10) 0.30005(12) 0.0323(6) Uani 1 1 d . . . . .
H29 H 0.386785 0.650530 0.305619 0.039 Uiso 1 1 calc R U . . .
C30 C 0.18456(19) 0.27045(10) 0.34336(10) 0.0235(5) Uani 1 1 d . . . . .
H30 H 0.170021 0.292166 0.309979 0.028 Uiso 1 1 calc R U . . .
C31 C 0.12812(17) 0.42802(10) 0.19135(9) 0.0202(5) Uani 1 1 d . . . . .
C33 C 0.69865(19) 0.36168(10) 0.45432(10) 0.0229(5) Uani 1 1 d . . . . .
H33 H 0.712407 0.393680 0.478421 0.028 Uiso 1 1 calc R U . . .
C34 C 0.77119(19) 0.51817(12) 0.26665(11) 0.0287(6) Uani 1 1 d . . . . .
H34 H 0.838897 0.523879 0.268268 0.034 Uiso 1 1 calc R U . . .
C35 C 0.28854(19) 0.28115(10) 0.43222(10) 0.0228(5) Uani 1 1 d . . . . .
H35 H 0.290840 0.242625 0.433698 0.027 Uiso 1 1 calc R U . . .
C36 C 0.2888(2) 0.59093(10) 0.31058(11) 0.0286(6) Uani 1 1 d . . . . .
H36 H 0.242005 0.613894 0.322606 0.034 Uiso 1 1 calc R U . . .
C37 C 0.71680(18) 0.32219(11) 0.21883(10) 0.0248(5) Uani 1 1 d . . . . .
C38 C 0.1420(2) 0.38823(13) 0.10654(11) 0.0332(6) Uani 1 1 d . . . . .
H38 H 0.155262 0.357624 0.086192 0.040 Uiso 1 1 calc R U . . .
C39 C 0.41975(19) 0.52596(10) 0.27360(13) 0.0297(6) Uani 1 1 d . . . . .
C40 C 0.6446(2) 0.22193(10) 0.35228(12) 0.0313(6) Uani 1 1 d . . . . .
H40 H 0.640792 0.233804 0.314557 0.038 Uiso 1 1 calc R U . . .
C41 C 0.16486(19) 0.32675(11) 0.18624(10) 0.0256(5) Uani 1 1 d . . . . .
H41 H 0.197206 0.332488 0.223597 0.031 Uiso 1 1 calc R U . . .
C42 C 0.6850(3) 0.46677(11) 0.39089(12) 0.0355(7) Uani 1 1 d . . . . .
H42A H 0.710202 0.500122 0.377132 0.053 Uiso 1 1 calc R U . . .
H42B H 0.680144 0.471566 0.428492 0.053 Uiso 1 1 calc R U . . .
H42C H 0.620643 0.458823 0.371055 0.053 Uiso 1 1 calc R U . . .
C43 C 0.10585(19) 0.47835(11) 0.16584(11) 0.0261(5) Uani 1 1 d . . . . .
C44 C 0.2384(2) 0.21863(10) 0.33146(12) 0.0290(6) Uani 1 1 d . . . . .
H44A H 0.203019 0.200898 0.299911 0.044 Uiso 1 1 calc R U . . .
H44B H 0.242759 0.193866 0.361778 0.044 Uiso 1 1 calc R U . . .
H44C H 0.303851 0.228060 0.325101 0.044 Uiso 1 1 calc R U . . .
C45 C 0.7107(2) 0.56224(12) 0.26961(13) 0.0337(6) Uani 1 1 d . . . . .
H45 H 0.737701 0.597674 0.273934 0.040 Uiso 1 1 calc R U . . .
C46 C 0.2929(2) 0.45563(10) 0.42309(11) 0.0297(6) Uani 1 1 d . . . . .
H46 H 0.264767 0.466421 0.386136 0.036 Uiso 1 1 calc R U . . .
C47 C 0.5828(2) 0.28648(15) 0.15125(12) 0.0380(7) Uani 1 1 d . . . . .
C48 C 0.6556(2) 0.32629(15) 0.16500(12) 0.0391(7) Uani 1 1 d . . . . .
C50 C 0.4439(2) 0.58064(11) 0.28142(15) 0.0383(7) Uani 1 1 d . . . . .
C51 C 0.0885(2) 0.25423(12) 0.36082(15) 0.0387(7) Uani 1 1 d . . . . .
H51A H 0.052349 0.230326 0.334076 0.058 Uiso 1 1 calc R U . . .
H51B H 0.050081 0.286871 0.364737 0.058 Uiso 1 1 calc R U . . .
H51C H 0.101506 0.235091 0.394836 0.058 Uiso 1 1 calc R U . . .
C52 C 0.6665(2) 0.30899(12) 0.53396(11) 0.0312(6) Uani 1 1 d . . . . .
H52 H 0.635604 0.273603 0.540908 0.037 Uiso 1 1 calc R U . . .
C53 C 0.57703(18) 0.50223(11) 0.25882(13) 0.0300(6) Uani 1 1 d . . . . .
C54 C 0.4241(2) 0.23009(14) 0.52095(13) 0.0389(7) Uani 1 1 d . . . . .
H54A H 0.377755 0.202617 0.504949 0.058 Uiso 1 1 calc R U . . .
H54B H 0.456482 0.217150 0.555493 0.058 Uiso 1 1 calc R U . . .
H54C H 0.472490 0.236642 0.497688 0.058 Uiso 1 1 calc R U . . .
C55 C 0.5680(2) 0.24052(13) 0.18854(14) 0.0390(8) Uani 1 1 d . . . . .
H55 H 0.577539 0.255698 0.225306 0.047 Uiso 1 1 calc R U . . .
C56 C 0.1018(2) 0.48173(13) 0.11086(12) 0.0357(7) Uani 1 1 d . . . . .
H56 H 0.087408 0.515727 0.093888 0.043 Uiso 1 1 calc R U . . .
C57 C 0.0827(2) 0.52905(11) 0.19551(12) 0.0315(6) Uani 1 1 d . . . . .
H57 H 0.096767 0.520867 0.234308 0.038 Uiso 1 1 calc R U . . .
C58 C 0.8553(2) 0.42995(13) 0.41510(12) 0.0374(7) Uani 1 1 d . . . . .
H58A H 0.896838 0.398681 0.410902 0.056 Uiso 1 1 calc R U . . .
H58B H 0.851505 0.435180 0.452770 0.056 Uiso 1 1 calc R U . . .
H58C H 0.882634 0.462552 0.401108 0.056 Uiso 1 1 calc R U . . .
C59 C -0.0255(2) 0.54391(13) 0.18209(15) 0.0418(8) Uani 1 1 d . . . . .
H59A H -0.040607 0.553982 0.144584 0.063 Uiso 1 1 calc R U . . .
H59B H -0.039586 0.574592 0.204109 0.063 Uiso 1 1 calc R U . . .
H59C H -0.065020 0.512627 0.189026 0.063 Uiso 1 1 calc R U . . .
C60 C 0.4672(2) 0.21443(15) 0.17852(16) 0.0457(9) Uani 1 1 d . . . . .
H60A H 0.417509 0.242833 0.176145 0.069 Uiso 1 1 calc R U . . .
H60B H 0.459903 0.189790 0.207784 0.069 Uiso 1 1 calc R U . . .
H60C H 0.459590 0.193970 0.145210 0.069 Uiso 1 1 calc R U . . .
C61 C 0.2320(3) 0.29151(16) 0.15915(14) 0.0497(8) Uani 1 1 d . . . . .
H61A H 0.200972 0.283330 0.122909 0.075 Uiso 1 1 calc R U . . .
H61B H 0.245410 0.257578 0.178979 0.075 Uiso 1 1 calc R U . . .
H61C H 0.292997 0.310921 0.158106 0.075 Uiso 1 1 calc R U . . .
C62 C 0.1454(3) 0.57770(13) 0.18482(14) 0.0413(7) Uani 1 1 d . . . . .
H62A H 0.127754 0.589287 0.147871 0.062 Uiso 1 1 calc R U . . .
H62B H 0.213989 0.567203 0.191321 0.062 Uiso 1 1 calc R U . . .
H62C H 0.134696 0.607698 0.208451 0.062 Uiso 1 1 calc R U . . .
C63 C 0.3703(2) 0.28275(13) 0.52829(11) 0.0364(7) Uani 1 1 d . . . . .
H63 H 0.417247 0.308052 0.549462 0.044 Uiso 1 1 calc R U . . .
C64 C 0.0690(2) 0.29750(12) 0.18871(15) 0.0394(7) Uani 1 1 d . . . . .
H64A H 0.035624 0.290673 0.152638 0.059 Uiso 1 1 calc R U . . .
H64B H 0.027990 0.320206 0.207667 0.059 Uiso 1 1 calc R U . . .
H64C H 0.081935 0.262893 0.207407 0.059 Uiso 1 1 calc R U . . .
C65 C 0.5475(2) 0.19540(12) 0.35851(15) 0.0412(8) Uani 1 1 d . . . . .
H65A H 0.496796 0.223236 0.355545 0.062 Uiso 1 1 calc R U . . .
H65B H 0.553167 0.177885 0.393311 0.062 Uiso 1 1 calc R U . . .
H65C H 0.530620 0.168151 0.330638 0.062 Uiso 1 1 calc R U . . .
C66 C 0.1180(2) 0.43771(14) 0.08065(11) 0.0377(7) Uani 1 1 d . . . . .
C67 C 0.7260(3) 0.17983(12) 0.36365(16) 0.0448(8) Uani 1 1 d . . . . .
H67A H 0.711127 0.148652 0.339939 0.067 Uiso 1 1 calc R U . . .
H67B H 0.731511 0.167729 0.400563 0.067 Uiso 1 1 calc R U . . .
H67C H 0.787442 0.196179 0.357735 0.067 Uiso 1 1 calc R U . . .
C68 C 0.6730(3) 0.36527(19) 0.12786(14) 0.0526(8) Uani 1 1 d . . . . .
C69 C 0.6110(2) 0.55537(12) 0.26634(16) 0.0404(8) Uani 1 1 d . . . . .
C70 C 0.6072(3) 0.35476(17) 0.55334(13) 0.0505(9) Uani 1 1 d . . . . .
H70A H 0.642065 0.389184 0.552205 0.076 Uiso 1 1 calc R U . . .
H70B H 0.597368 0.347326 0.589833 0.076 Uiso 1 1 calc R U . . .
H70C H 0.544165 0.357197 0.530438 0.076 Uiso 1 1 calc R U . . .
C71 C 0.2289(3) 0.48092(14) 0.46019(15) 0.0499(9) Uani 1 1 d . . . . .
H71A H 0.230371 0.520557 0.457079 0.075 Uiso 1 1 calc R U . . .
H71B H 0.253280 0.470356 0.496843 0.075 Uiso 1 1 calc R U . . .
H71C H 0.162103 0.468017 0.450395 0.075 Uiso 1 1 calc R U . . .
C72 C 0.7530(2) 0.40766(16) 0.13888(12) 0.0412(8) Uani 1 1 d . . . . .
H72 H 0.778648 0.406331 0.177673 0.049 Uiso 1 1 calc R U . . .
C73 C 0.5264(3) 0.2891(3) 0.10104(18) 0.0778(11) Uani 1 1 d . . . . .
H73 H 0.476978 0.262767 0.091659 0.093 Uiso 1 1 calc R U . . .
C74 C 0.7167(3) 0.46544(18) 0.12597(15) 0.0541(10) Uani 1 1 d . . . . .
H74A H 0.693946 0.468576 0.087803 0.081 Uiso 1 1 calc R U . . .
H74B H 0.769728 0.491221 0.136378 0.081 Uiso 1 1 calc R U . . .
H74C H 0.663193 0.473537 0.145443 0.081 Uiso 1 1 calc R U . . .
C75 C 0.3962(3) 0.47727(13) 0.43349(18) 0.0540(10) Uani 1 1 d . . . . .
H75A H 0.434075 0.460813 0.408344 0.081 Uiso 1 1 calc R U . . .
H75B H 0.425820 0.468128 0.469763 0.081 Uiso 1 1 calc R U . . .
H75C H 0.395380 0.516799 0.429050 0.081 Uiso 1 1 calc R U . . .
C76 C 0.1072(3) 0.44287(17) 0.02044(13) 0.0507(9) Uani 1 1 d . . . . .
H76 H 0.082658 0.480449 0.011737 0.061 Uiso 1 1 calc R U . . .
C77 C 0.7687(3) 0.31027(18) 0.56565(14) 0.0527(10) Uani 1 1 d . . . . .
H77A H 0.805784 0.279192 0.555631 0.079 Uiso 1 1 calc R U . . .
H77B H 0.764895 0.308408 0.603609 0.079 Uiso 1 1 calc R U . . .
H77C H 0.801012 0.344049 0.558030 0.079 Uiso 1 1 calc R U . . .
C79 C 0.6439(2) 0.19576(16) 0.1871(2) 0.0661(14) Uani 1 1 d . . . . .
H79A H 0.633642 0.178340 0.152154 0.099 Uiso 1 1 calc R U . . .
H79B H 0.637494 0.168646 0.214421 0.099 Uiso 1 1 calc R U . . .
H79C H 0.708949 0.211697 0.193743 0.099 Uiso 1 1 calc R U . . .
C80 C 0.8373(3) 0.39377(19) 0.10912(14) 0.0525(10) Uani 1 1 d . . . . .
H80A H 0.814945 0.395772 0.070838 0.079 Uiso 1 1 calc R U . . .
H80B H 0.860407 0.356952 0.118550 0.079 Uiso 1 1 calc R U . . .
H80C H 0.890247 0.419706 0.118958 0.079 Uiso 1 1 calc R U . . .
C81 C 0.6133(3) 0.3655(2) 0.07811(15) 0.0650(12) Uani 1 1 d . . . . .
H81 H 0.623851 0.392146 0.052718 0.078 Uiso 1 1 calc R U . . .
C82 C 0.2878(4) 0.2723(2) 0.55996(15) 0.0664(13) Uani 1 1 d . . . . .
H82A H 0.255925 0.306737 0.565839 0.100 Uiso 1 1 calc R U . . .
H82B H 0.314078 0.256026 0.594211 0.100 Uiso 1 1 calc R U . . .
H82C H 0.240627 0.247495 0.540156 0.100 Uiso 1 1 calc R U . . .
C84 C 0.5398(3) 0.3282(3) 0.06516(16) 0.0818(17) Uani 1 1 d . . . . .
C86 C 0.0306(4) 0.40490(18) -0.00670(14) 0.0693(14) Uani 1 1 d . . . . .
H86A H 0.019222 0.412453 -0.044844 0.104 Uiso 1 1 calc R U . . .
H86B H -0.029758 0.410265 0.007786 0.104 Uiso 1 1 calc R U . . .
H86C H 0.052447 0.367284 -0.000697 0.104 Uiso 1 1 calc R U . . .
C88 C 0.1994(4) 0.4387(3) 0.00045(18) 0.101(2) Uani 1 1 d . . . . .
H88A H 0.188126 0.442637 -0.038215 0.152 Uiso 1 1 calc R U . . .
H88B H 0.228767 0.403235 0.009977 0.152 Uiso 1 1 calc R U . . .
H88C H 0.243133 0.467507 0.016154 0.152 Uiso 1 1 calc R U . . .
C1_1 C 0.5320(4) 0.6407(2) 0.2316(2) 0.0387(15) Uani 0.574(7) 1 d D U P A 1
H1A_1 H 0.506793 0.619739 0.199759 0.058 Uiso 0.574(7) 1 calc R U P A 1
H1B_1 H 0.595241 0.656102 0.227672 0.058 Uiso 0.574(7) 1 calc R U P A 1
H1C_1 H 0.486748 0.670061 0.236204 0.058 Uiso 0.574(7) 1 calc R U P A 1
C2_1 C 0.5433(3) 0.60347(17) 0.2799(2) 0.0203(8) Uani 0.574(7) 1 d D U P A 1
C3_1 C 0.5861(4) 0.6362(2) 0.3294(2) 0.0389(15) Uani 0.574(7) 1 d D U P A 1
H3A_1 H 0.649490 0.650735 0.324633 0.058 Uiso 0.574(7) 1 calc R U P A 1
H3B_1 H 0.593630 0.612407 0.360535 0.058 Uiso 0.574(7) 1 calc R U P A 1
H3C_1 H 0.542329 0.666167 0.334464 0.058 Uiso 0.574(7) 1 calc R U P A 1
C1_2 C 0.5752(7) 0.6505(3) 0.2762(5) 0.064(3) Uani 0.426(7) 1 d D U P A 2
H1A_2 H 0.632572 0.662165 0.261496 0.096 Uiso 0.426(7) 1 calc R U P A 2
H1B_2 H 0.593231 0.643269 0.314238 0.096 Uiso 0.426(7) 1 calc R U P A 2
H1C_2 H 0.525967 0.679194 0.271010 0.096 Uiso 0.426(7) 1 calc R U P A 2
C2_2 C 0.5344(5) 0.5991(3) 0.2484(3) 0.0333(18) Uani 0.426(7) 1 d D U P A 2
C3_2 C 0.5038(7) 0.6087(4) 0.1894(3) 0.051(3) Uani 0.426(7) 1 d D U P A 2
H3A_2 H 0.559975 0.620648 0.173626 0.077 Uiso 0.426(7) 1 calc R U P A 2
H3B_2 H 0.453472 0.636819 0.184015 0.077 Uiso 0.426(7) 1 calc R U P A 2
H3C_2 H 0.478167 0.574939 0.172404 0.077 Uiso 0.426(7) 1 calc R U P A 2
C1_3 C 0.3784(5) 0.3361(4) 0.0156(3) 0.0778(11) Uani 0.645(4) 1 d D U P B 1
H1A_3 H 0.376341 0.372251 0.031438 0.117 Uiso 0.645(4) 1 calc R U P B 1
H1B_3 H 0.352531 0.309306 0.038171 0.117 Uiso 0.645(4) 1 calc R U P B 1
H1C_3 H 0.339016 0.335975 -0.019662 0.117 Uiso 0.645(4) 1 calc R U P B 1
C2_3 C 0.4801(5) 0.3220(4) 0.0110(3) 0.0778(11) Uani 0.645(4) 1 d D U P B 1
H2_3 H 0.474550 0.281578 0.009463 0.093 Uiso 0.645(4) 1 calc R U P B 1
C3_3 C 0.5175(4) 0.3310(3) -0.0341(2) 0.0526(8) Uani 0.645(4) 1 d D U P B 1
H3A_3 H 0.560166 0.362815 -0.029474 0.079 Uiso 0.645(4) 1 calc R U P B 1
H3B_3 H 0.464651 0.337490 -0.063479 0.079 Uiso 0.645(4) 1 calc R U P B 1
H3C_3 H 0.554831 0.299145 -0.042098 0.079 Uiso 0.645(4) 1 calc R U P B 1
C1_4 C 0.4508(10) 0.4008(5) -0.0104(5) 0.0778(11) Uani 0.355(4) 1 d D U P B 2
H1A_4 H 0.515209 0.411180 -0.017739 0.117 Uiso 0.355(4) 1 calc R U P B 2
H1B_4 H 0.428727 0.427380 0.013698 0.117 Uiso 0.355(4) 1 calc R U P B 2
H1C_4 H 0.405104 0.399925 -0.043662 0.117 Uiso 0.355(4) 1 calc R U P B 2
C2_4 C 0.4558(7) 0.3472(4) 0.0141(3) 0.0391(7) Uani 0.355(4) 1 d D U P B 2
H2_4 H 0.392269 0.342520 0.027053 0.047 Uiso 0.355(4) 1 calc R U P B 2
C3_4 C 0.4667(6) 0.2956(4) -0.0204(3) 0.0391(7) Uani 0.355(4) 1 d D U P B 2
H3A_4 H 0.433103 0.264896 -0.006844 0.059 Uiso 0.355(4) 1 calc R U P B 2
H3B_4 H 0.535649 0.286750 -0.018578 0.059 Uiso 0.355(4) 1 calc R U P B 2
H3C_4 H 0.438298 0.302749 -0.057270 0.059 Uiso 0.355(4) 1 calc R U P B 2
O1_5 O 0.0024(2) 0.38693(11) 0.56752(13) 0.0468(9) Uani 0.824(6) 1 d D U P C 1
C1_5 C 0.0614(9) 0.3828(3) 0.5270(4) 0.065(2) Uani 0.824(6) 1 d D U P C 1
H1A_5 H 0.130781 0.384988 0.542697 0.079 Uiso 0.824(6) 1 calc R U P C 1
H1B_5 H 0.046856 0.413139 0.501497 0.079 Uiso 0.824(6) 1 calc R U P C 1
C2_5 C 0.0411(5) 0.3298(2) 0.4991(2) 0.0750(18) Uani 0.824(6) 1 d D U P C 1
H2A_5 H 0.079376 0.327132 0.470101 0.113 Uiso 0.824(6) 1 calc R U P C 1
H2B_5 H -0.028065 0.327481 0.484693 0.113 Uiso 0.824(6) 1 calc R U P C 1
H2C_5 H 0.058658 0.300020 0.524194 0.113 Uiso 0.824(6) 1 calc R U P C 1
C3_5 C 0.0185(5) 0.4359(2) 0.5962(3) 0.0517(15) Uani 0.824(6) 1 d D U P C 1
H3A_5 H 0.002886 0.467064 0.571874 0.062 Uiso 0.824(6) 1 calc R U P C 1
H3B_5 H 0.087694 0.438537 0.612069 0.062 Uiso 0.824(6) 1 calc R U P C 1
C4_5 C -0.0437(9) 0.4379(5) 0.6391(4) 0.060(2) Uani 0.824(6) 1 d D U P C 1
H4A_5 H -0.036060 0.473193 0.656898 0.090 Uiso 0.824(6) 1 calc R U P C 1
H4B_5 H -0.023921 0.408982 0.664937 0.090 Uiso 0.824(6) 1 calc R U P C 1
H4C_5 H -0.111801 0.432664 0.623510 0.090 Uiso 0.824(6) 1 calc R U P C 1
O1_6 O 0.3608(7) 0.5341(3) 0.0860(4) 0.122(3) Uani 0.599(5) 1 d D U P D 1
C1_6 C 0.3406(10) 0.5883(5) 0.0941(4) 0.110(4) Uani 0.599(5) 1 d D U P D 1
H1A_6 H 0.399356 0.610640 0.093226 0.132 Uiso 0.599(5) 1 calc R U P D 1
H1B_6 H 0.319629 0.593088 0.129087 0.132 Uiso 0.599(5) 1 calc R U P D 1
C2_6 C 0.260(2) 0.6060(10) 0.0501(9) 0.141(5) Uani 0.599(5) 1 d D U P D 1
H2A_6 H 0.214814 0.629753 0.064949 0.211 Uiso 0.599(5) 1 calc R U P D 1
H2B_6 H 0.225547 0.573920 0.034326 0.211 Uiso 0.599(5) 1 calc R U P D 1
H2C_6 H 0.288396 0.625703 0.022876 0.211 Uiso 0.599(5) 1 calc R U P D 1
C3_6 C 0.4182(11) 0.5112(4) 0.1295(7) 0.159(7) Uani 0.599(5) 1 d D U P D 1
H3A_6 H 0.400564 0.526562 0.162591 0.190 Uiso 0.599(5) 1 calc R U P D 1
H3B_6 H 0.487280 0.519639 0.128563 0.190 Uiso 0.599(5) 1 calc R U P D 1
C4_6 C 0.4035(5) 0.4520(3) 0.1285(2) 0.0497(8) Uani 0.599(5) 1 d D U P D 1
H4A_6 H 0.463797 0.433943 0.144219 0.075 Uiso 0.599(5) 1 calc R U P D 1
H4B_6 H 0.385179 0.439833 0.091796 0.075 Uiso 0.599(5) 1 calc R U P D 1
H4C_6 H 0.351846 0.442698 0.148943 0.075 Uiso 0.599(5) 1 calc R U P D 1
O1_7 O 0.0000(10) 0.4443(6) 0.5612(7) 0.050(4) Uani 0.176(6) 1 d D U P C 2
C1_7 C 0.0665(15) 0.4349(9) 0.5262(9) 0.059(6) Uani 0.176(6) 1 d D U P C 2
H1A_7 H 0.132184 0.446421 0.542818 0.071 Uiso 0.176(6) 1 calc R U P C 2
H1B_7 H 0.047985 0.456407 0.493409 0.071 Uiso 0.176(6) 1 calc R U P C 2
C2_7 C 0.067(3) 0.3762(12) 0.5129(18) 0.055(8) Uani 0.176(6) 1 d D U P C 2
H2A_7 H 0.113166 0.369744 0.488056 0.082 Uiso 0.176(6) 1 calc R U P C 2
H2B_7 H 0.002215 0.364911 0.496442 0.082 Uiso 0.176(6) 1 calc R U P C 2
H2C_7 H 0.087181 0.355084 0.545279 0.082 Uiso 0.176(6) 1 calc R U P C 2
C3_7 C 0.029(2) 0.4249(14) 0.6132(9) 0.052(6) Uani 0.176(6) 1 d D U P C 2
H3A_7 H 0.093829 0.438629 0.627938 0.063 Uiso 0.176(6) 1 calc R U P C 2
H3B_7 H 0.030139 0.384692 0.613585 0.063 Uiso 0.176(6) 1 calc R U P C 2
C4_7 C -0.046(5) 0.446(2) 0.6450(18) 0.069(13) Uani 0.176(6) 1 d D U P C 2
H4A_7 H -0.031898 0.430938 0.681109 0.103 Uiso 0.176(6) 1 calc R U P C 2
H4B_7 H -0.110397 0.433894 0.628374 0.103 Uiso 0.176(6) 1 calc R U P C 2
H4C_7 H -0.043121 0.485291 0.646350 0.103 Uiso 0.176(6) 1 calc R U P C 2
O1_8 O 0.3666(8) 0.5349(5) 0.0402(5) 0.122(3) Uani 0.401(5) 1 d D U P D 2
C1_8 C 0.4569(13) 0.5075(8) 0.0471(7) 0.141(5) Uani 0.401(5) 1 d D U P D 2
H1A_8 H 0.512916 0.532565 0.053537 0.169 Uiso 0.401(5) 1 calc R U P D 2
H1B_8 H 0.463550 0.482646 0.017420 0.169 Uiso 0.401(5) 1 calc R U P D 2
C2_8 C 0.4397(15) 0.4785(9) 0.0955(6) 0.155(7) Uani 0.401(5) 1 d D U P D 2
H2A_8 H 0.469363 0.442402 0.096344 0.232 Uiso 0.401(5) 1 calc R U P D 2
H2B_8 H 0.369797 0.474856 0.095476 0.232 Uiso 0.401(5) 1 calc R U P D 2
H2C_8 H 0.468674 0.499114 0.126876 0.232 Uiso 0.401(5) 1 calc R U P D 2
C3_8 C 0.3184(12) 0.5566(7) 0.0816(7) 0.107(4) Uani 0.401(5) 1 d D U P D 2
H3A_8 H 0.364950 0.573644 0.110073 0.129 Uiso 0.401(5) 1 calc R U P D 2
H3B_8 H 0.281096 0.528225 0.097141 0.129 Uiso 0.401(5) 1 calc R U P D 2
C4_8 C 0.252(3) 0.5987(18) 0.0508(11) 0.155(7) Uani 0.401(5) 1 d D U P D 2
H4A_8 H 0.207744 0.613572 0.073727 0.232 Uiso 0.401(5) 1 calc R U P D 2
H4B_8 H 0.213394 0.581510 0.019776 0.232 Uiso 0.401(5) 1 calc R U P D 2
H4C_8 H 0.290620 0.628146 0.039188 0.232 Uiso 0.401(5) 1 calc R U P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
K1 Cl1 3.0474(9) . ?
K1 B1 3.058(3) . ?
K1 C19 3.143(3) . ?
K1 C12 3.149(3) . ?
K1 C21 3.163(3) . ?
K1 C23 3.174(2) . ?
K1 C24 3.256(3) . ?
K1 C33 3.274(3) . ?
K1 C18 3.286(2) . ?
K1 C26 3.300(3) . ?
K1 C28 3.314(2) . ?
K1 C4 3.323(2) . ?
Cl1 B1 1.851(3) . ?
B1 Ge1 1.960(3) . ?
B1 Ge02 1.967(3) . ?
Ge1 C2 1.949(2) . ?
Ge1 C10 1.971(2) . ?
Ge02 C8 1.951(2) . ?
Ge02 C16 1.974(2) . ?
O2 C39 1.307(10) . ?
O2 C53 1.370(10) . ?
O1 C53 1.404(7) . ?
O1 C39 1.465(7) . ?
C2 C39 1.388(4) . ?
C2 C20 1.392(3) . ?
C3 C13 1.403(3) . ?
C3 C10 1.414(3) . ?
C3 C4 1.510(3) . ?
C4 C12 1.412(3) . ?
C4 C22 1.415(3) . ?
C5 C13 1.386(3) . ?
C5 C7 1.386(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.400(3) . ?
C6 C10 1.422(3) . ?
C6 C31 1.502(3) . ?
C7 H7 0.9500 . ?
C8 C53 1.393(4) . ?
C8 C17 1.396(3) . ?
C9 C11 1.403(3) . ?
C9 C16 1.414(3) . ?
C9 C18 1.503(3) . ?
C11 C14 1.387(4) . ?
C11 H11 0.9500 . ?
C12 C19 1.402(4) . ?
C12 C46 1.519(3) . ?
C13 H13 0.9500 . ?
C14 C25 1.376(4) . ?
C14 H14 0.9500 . ?
C15 C28 1.516(3) . ?
C15 C42 1.527(4) . ?
C15 C58 1.530(4) . ?
C15 H15 1.0000 . ?
C16 C37 1.416(3) . ?
C17 C34 1.392(4) . ?
C17 H17 0.9500 . ?
C18 C28 1.411(3) . ?
C18 C23 1.413(3) . ?
C19 C26 1.396(4) . ?
C19 H19 1.0000 . ?
C20 C36 1.394(3) . ?
C20 H20 0.9500 . ?
C21 C24 1.389(4) . ?
C21 C23 1.403(4) . ?
C21 H21 1.0000 . ?
C22 C35 1.397(3) . ?
C22 C30 1.526(3) . ?
C23 C40 1.525(4) . ?
C24 C33 1.391(3) . ?
C24 C52 1.518(4) . ?
C25 C37 1.402(3) . ?
C25 H25 0.9500 . ?
C26 C35 1.392(4) . ?
C26 C63 1.523(4) . ?
C27 C38 1.390(4) . ?
C27 C31 1.409(4) . ?
C27 C41 1.522(4) . ?
C28 C33 1.397(4) . ?
C29 C36 1.379(4) . ?
C29 C50 1.389(4) . ?
C29 H29 0.9500 . ?
C30 C51 1.530(4) . ?
C30 C44 1.535(4) . ?
C30 H30 1.0000 . ?
C31 C43 1.412(4) . ?
C33 H33 1.0000 . ?
C34 C45 1.384(4) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C48 1.505(4) . ?
C38 C66 1.402(5) . ?
C38 H38 0.9500 . ?
C39 C50 1.395(4) . ?
C40 C67 1.532(4) . ?
C40 C65 1.535(4) . ?
C40 H40 1.0000 . ?
C41 C61 1.520(4) . ?
C41 C64 1.530(4) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C56 1.399(4) . ?
C43 C57 1.521(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C69 1.393(4) . ?
C45 H45 0.9500 . ?
C46 C75 1.522(4) . ?
C46 C71 1.532(5) . ?
C46 H46 1.0000 . ?
C47 C73 1.398(5) . ?
C47 C48 1.417(5) . ?
C47 C55 1.514(5) . ?
C48 C68 1.397(6) . ?
C50 C2_1 1.504(5) . ?
C50 C2_2 1.688(8) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C70 1.525(5) . ?
C52 C77 1.528(4) . ?
C52 H52 1.0000 . ?
C53 C69 1.395(4) . ?
C54 C63 1.524(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C60 1.532(4) . ?
C55 C79 1.533(4) . ?
C55 H55 1.0000 . ?
C56 C66 1.369(5) . ?
C56 H56 0.9500 . ?
C57 C62 1.534(4) . ?
C57 C59 1.539(4) . ?
C57 H57 1.0000 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C82 1.527(5) . ?
C63 H63 1.0000 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C76 1.527(4) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C81 1.407(5) . ?
C68 C72 1.523(5) . ?
C69 C2_2 1.537(8) . ?
C69 C2_1 1.586(5) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C74 1.529(6) . ?
C72 C80 1.534(5) . ?
C72 H72 1.0000 . ?
C73 C84 1.361(8) . ?
C73 H73 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 C88 1.459(7) . ?
C76 C86 1.506(6) . ?
C76 H76 1.0000 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C84 1.379(7) . ?
C81 H81 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C84 C2_3 1.506(7) . ?
C84 C2_4 1.678(10) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C1_1 C2_1 1.526(6) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
C2_1 C3_1 1.538(6) . ?
C3_1 H3A_1 0.9800 . ?
C3_1 H3B_1 0.9800 . ?
C3_1 H3C_1 0.9800 . ?
C1_2 C2_2 1.518(9) . ?
C1_2 H1A_2 0.9800 . ?
C1_2 H1B_2 0.9800 . ?
C1_2 H1C_2 0.9800 . ?
C2_2 C3_2 1.519(10) . ?
C3_2 H3A_2 0.9800 . ?
C3_2 H3B_2 0.9800 . ?
C3_2 H3C_2 0.9800 . ?
C1_3 C2_3 1.484(9) . ?
C1_3 H1A_3 0.9800 . ?
C1_3 H1B_3 0.9800 . ?
C1_3 H1C_3 0.9800 . ?
C2_3 C3_3 1.356(8) . ?
C2_3 H2_3 1.0000 . ?
C3_3 H3A_3 0.9800 . ?
C3_3 H3B_3 0.9800 . ?
C3_3 H3C_3 0.9800 . ?
C1_4 C2_4 1.459(12) . ?
C1_4 H1A_4 0.9800 . ?
C1_4 H1B_4 0.9800 . ?
C1_4 H1C_4 0.9800 . ?
C2_4 C3_4 1.568(9) . ?
C2_4 H2_4 1.0000 . ?
C3_4 H3A_4 0.9800 . ?
C3_4 H3B_4 0.9800 . ?
C3_4 H3C_4 0.9800 . ?
O1_5 C3_5 1.410(7) . ?
O1_5 C1_5 1.423(8) . ?
C1_5 C2_5 1.494(9) . ?
C1_5 H1A_5 0.9900 . ?
C1_5 H1B_5 0.9900 . ?
C2_5 H2A_5 0.9800 . ?
C2_5 H2B_5 0.9800 . ?
C2_5 H2C_5 0.9800 . ?
C3_5 C4_5 1.501(8) . ?
C3_5 H3A_5 0.9900 . ?
C3_5 H3B_5 0.9900 . ?
C4_5 H4A_5 0.9800 . ?
C4_5 H4B_5 0.9800 . ?
C4_5 H4C_5 0.9800 . ?
O1_6 C3_6 1.384(11) . ?
O1_6 C1_6 1.386(11) . ?
C1_6 C2_6 1.522(13) . ?
C1_6 H1A_6 0.9900 . ?
C1_6 H1B_6 0.9900 . ?
C2_6 H2A_6 0.9800 . ?
C2_6 H2B_6 0.9800 . ?
C2_6 H2C_6 0.9800 . ?
C3_6 C4_6 1.474(11) . ?
C3_6 H3A_6 0.9900 . ?
C3_6 H3B_6 0.9900 . ?
C4_6 H4A_6 0.9800 . ?
C4_6 H4B_6 0.9800 . ?
C4_6 H4C_6 0.9800 . ?
O1_7 C1_7 1.405(14) . ?
O1_7 C3_7 1.409(14) . ?
C1_7 C2_7 1.486(16) . ?
C1_7 H1A_7 0.9900 . ?
C1_7 H1B_7 0.9900 . ?
C2_7 H2A_7 0.9800 . ?
C2_7 H2B_7 0.9800 . ?
C2_7 H2C_7 0.9800 . ?
C3_7 C4_7 1.501(16) . ?
C3_7 H3A_7 0.9900 . ?
C3_7 H3B_7 0.9900 . ?
C4_7 H4A_7 0.9800 . ?
C4_7 H4B_7 0.9800 . ?
C4_7 H4C_7 0.9800 . ?
O1_8 C1_8 1.416(12) . ?
O1_8 C3_8 1.440(14) . ?
C1_8 C2_8 1.479(15) . ?
C1_8 H1A_8 0.9900 . ?
C1_8 H1B_8 0.9900 . ?
C2_8 H2A_8 0.9800 . ?
C2_8 H2B_8 0.9800 . ?
C2_8 H2C_8 0.9800 . ?
C3_8 C4_8 1.530(15) . ?
C3_8 H3A_8 0.9900 . ?
C3_8 H3B_8 0.9900 . ?
C4_8 H4A_8 0.9800 . ?
C4_8 H4B_8 0.9800 . ?
C4_8 H4C_8 0.9800 . ?

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
Cl1 K1 B1 35.29(5) . . ?
Cl1 K1 C19 121.48(5) . . ?
B1 K1 C19 123.75(7) . . ?
Cl1 K1 C12 103.44(5) . . ?
B1 K1 C12 98.21(7) . . ?
C19 K1 C12 25.74(6) . . ?
Cl1 K1 C21 106.67(5) . . ?
B1 K1 C21 123.26(7) . . ?
C19 K1 C21 112.17(7) . . ?
C12 K1 C21 137.88(7) . . ?
Cl1 K1 C23 85.73(5) . . ?
B1 K1 C23 97.68(7) . . ?
C19 K1 C23 137.39(7) . . ?
C12 K1 C23 162.63(7) . . ?
C21 K1 C23 25.58(7) . . ?
Cl1 K1 C24 130.15(5) . . ?
B1 K1 C24 135.43(7) . . ?
C19 K1 C24 99.29(7) . . ?
C12 K1 C24 123.23(7) . . ?
C21 K1 C24 24.94(7) . . ?
C23 K1 C24 44.68(7) . . ?
Cl1 K1 C33 130.44(5) . . ?
B1 K1 C33 118.17(7) . . ?
C19 K1 C33 107.72(7) . . ?
C12 K1 C33 124.93(7) . . ?
C21 K1 C33 43.35(6) . . ?
C23 K1 C33 51.21(6) . . ?
C24 K1 C33 24.59(6) . . ?
Cl1 K1 C18 87.04(5) . . ?
B1 K1 C18 84.41(7) . . ?
C19 K1 C18 150.05(7) . . ?
C12 K1 C18 165.42(6) . . ?
C21 K1 C18 44.18(6) . . ?
C23 K1 C18 25.20(6) . . ?
C24 K1 C18 51.32(6) . . ?
C33 K1 C18 43.45(6) . . ?
Cl1 K1 C26 112.33(5) . . ?
B1 K1 C26 131.49(7) . . ?
C19 K1 C26 24.87(7) . . ?
C12 K1 C26 44.53(7) . . ?
C21 K1 C26 96.18(7) . . ?
C23 K1 C26 118.41(7) . . ?
C24 K1 C26 92.32(7) . . ?
C33 K1 C26 109.80(7) . . ?
C18 K1 C26 140.28(6) . . ?
Cl1 K1 C28 107.97(5) . . ?
B1 K1 C28 94.31(7) . . ?
C19 K1 C28 130.44(7) . . ?
C12 K1 C28 140.94(6) . . ?
C21 K1 C28 50.77(6) . . ?
C23 K1 C28 43.99(6) . . ?
C24 K1 C28 43.56(6) . . ?
C33 K1 C28 24.48(6) . . ?
C18 K1 C28 24.68(6) . . ?
C26 K1 C28 134.08(6) . . ?
Cl1 K1 C4 79.34(4) . . ?
B1 K1 C4 82.45(6) . . ?
C19 K1 C4 44.01(6) . . ?
C12 K1 C4 25.02(6) . . ?
C21 K1 C4 144.01(6) . . ?
C23 K1 C4 153.73(6) . . ?
C24 K1 C4 142.10(6) . . ?
C33 K1 C4 149.82(6) . . ?
C18 K1 C4 165.93(6) . . ?
C26 K1 C4 50.70(6) . . ?
C28 K1 C4 162.19(6) . . ?
B1 Cl1 K1 72.65(9) . . ?
Cl1 B1 Ge1 114.35(13) . . ?
Cl1 B1 Ge02 113.66(13) . . ?
Ge1 B1 Ge02 131.83(14) . . ?
Cl1 B1 K1 72.05(9) . . ?
Ge1 B1 K1 97.59(10) . . ?
Ge02 B1 K1 100.34(10) . . ?
C2 Ge1 B1 126.10(11) . . ?
C2 Ge1 C10 103.17(9) . . ?
B1 Ge1 C10 129.43(10) . . ?
C2 Ge1 K1 113.81(7) . . ?
B1 Ge1 K1 52.04(8) . . ?
C10 Ge1 K1 101.11(7) . . ?
C8 Ge02 B1 126.95(11) . . ?
C8 Ge02 C16 101.79(10) . . ?
B1 Ge02 C16 128.64(10) . . ?
C8 Ge02 K1 117.49(8) . . ?
B1 Ge02 K1 50.10(8) . . ?
C16 Ge02 K1 96.36(7) . . ?
C39 O2 C53 123.5(7) . . ?
C53 O1 C39 110.5(5) . . ?
C39 C2 C20 116.1(2) . . ?
C39 C2 Ge1 116.48(18) . . ?
C20 C2 Ge1 127.38(19) . . ?
C13 C3 C10 120.3(2) . . ?
C13 C3 C4 113.8(2) . . ?
C10 C3 C4 125.8(2) . . ?
C12 C4 C22 119.1(2) . . ?
C12 C4 C3 121.6(2) . . ?
C22 C4 C3 118.2(2) . . ?
C12 C4 K1 70.57(13) . . ?
C22 C4 K1 81.58(13) . . ?
C3 C4 K1 128.56(14) . . ?
C13 C5 C7 119.3(2) . . ?
C13 C5 H5 120.4 . . ?
C7 C5 H5 120.4 . . ?
C7 C6 C10 120.1(2) . . ?
C7 C6 C31 115.8(2) . . ?
C10 C6 C31 123.8(2) . . ?
C5 C7 C6 121.1(2) . . ?
C5 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C53 C8 C17 115.9(2) . . ?
C53 C8 Ge02 116.38(18) . . ?
C17 C8 Ge02 127.5(2) . . ?
C11 C9 C16 119.5(2) . . ?
C11 C9 C18 114.2(2) . . ?
C16 C9 C18 126.1(2) . . ?
C3 C10 C6 117.8(2) . . ?
C3 C10 Ge1 123.50(16) . . ?
C6 C10 Ge1 118.00(16) . . ?
C14 C11 C9 121.0(2) . . ?
C14 C11 H11 119.5 . . ?
C9 C11 H11 119.5 . . ?
C19 C12 C4 119.4(2) . . ?
C19 C12 C46 119.7(2) . . ?
C4 C12 C46 120.9(2) . . ?
C19 C12 K1 76.93(16) . . ?
C4 C12 K1 84.42(14) . . ?
C46 C12 K1 110.43(17) . . ?
C5 C13 C3 120.9(2) . . ?
C5 C13 H13 119.6 . . ?
C3 C13 H13 119.6 . . ?
C25 C14 C11 119.7(2) . . ?
C25 C14 H14 120.2 . . ?
C11 C14 H14 120.2 . . ?
C28 C15 C42 111.8(2) . . ?
C28 C15 C58 110.1(2) . . ?
C42 C15 C58 111.6(2) . . ?
C28 C15 H15 107.7 . . ?
C42 C15 H15 107.7 . . ?
C58 C15 H15 107.7 . . ?
C9 C16 C37 118.3(2) . . ?
C9 C16 Ge02 123.40(17) . . ?
C37 C16 Ge02 117.09(19) . . ?
C34 C17 C8 120.6(2) . . ?
C34 C17 H17 119.7 . . ?
C8 C17 H17 119.7 . . ?
C28 C18 C23 119.0(2) . . ?
C28 C18 C9 121.8(2) . . ?
C23 C18 C9 118.4(2) . . ?
C28 C18 K1 78.75(14) . . ?
C23 C18 K1 72.97(13) . . ?
C9 C18 K1 127.39(15) . . ?
C26 C19 C12 122.1(2) . . ?
C26 C19 K1 83.85(17) . . ?
C12 C19 K1 77.33(16) . . ?
C26 C19 H19 118.6 . . ?
C12 C19 H19 118.6 . . ?
K1 C19 H19 118.6 . . ?
C2 C20 C36 120.4(2) . . ?
C2 C20 H20 119.8 . . ?
C36 C20 H20 119.8 . . ?
C24 C21 C23 122.3(2) . . ?
C24 C21 K1 81.27(15) . . ?
C23 C21 K1 77.65(14) . . ?
C24 C21 H21 118.7 . . ?
C23 C21 H21 118.7 . . ?
K1 C21 H21 118.7 . . ?
C35 C22 C4 119.3(2) . . ?
C35 C22 C30 118.3(2) . . ?
C4 C22 C30 122.2(2) . . ?
C35 C22 K1 76.32(14) . . ?
C4 C22 K1 74.24(13) . . ?
C30 C22 K1 125.27(16) . . ?
C21 C23 C18 119.1(2) . . ?
C21 C23 C40 119.4(2) . . ?
C18 C23 C40 121.5(2) . . ?
C21 C23 K1 76.77(14) . . ?
C18 C23 K1 81.83(14) . . ?
C40 C23 K1 112.74(16) . . ?
C21 C24 C33 117.8(2) . . ?
C21 C24 C52 122.8(2) . . ?
C33 C24 C52 119.3(2) . . ?
C21 C24 K1 73.80(14) . . ?
C33 C24 K1 78.44(15) . . ?
C52 C24 K1 120.82(17) . . ?
C14 C25 C37 120.9(2) . . ?
C14 C25 H25 119.6 . . ?
C37 C25 H25 119.6 . . ?
C35 C26 C19 117.6(2) . . ?
C35 C26 C63 121.2(2) . . ?
C19 C26 C63 121.1(2) . . ?
C35 C26 K1 80.81(16) . . ?
C19 C26 K1 71.28(16) . . ?
C63 C26 K1 121.36(19) . . ?
C38 C27 C31 119.0(3) . . ?
C38 C27 C41 119.6(2) . . ?
C31 C27 C41 121.2(2) . . ?
C33 C28 C18 119.7(2) . . ?
C33 C28 C15 117.7(2) . . ?
C18 C28 C15 122.5(2) . . ?
C33 C28 K1 76.18(14) . . ?
C18 C28 K1 76.57(13) . . ?
C15 C28 K1 121.14(16) . . ?
C36 C29 C50 121.0(2) . . ?
C36 C29 H29 119.5 . . ?
C50 C29 H29 119.5 . . ?
C22 C30 C51 108.9(2) . . ?
C22 C30 C44 113.8(2) . . ?
C51 C30 C44 108.6(2) . . ?
C22 C30 H30 108.5 . . ?
C51 C30 H30 108.5 . . ?
C44 C30 H30 108.5 . . ?
C27 C31 C43 119.4(2) . . ?
C27 C31 C6 118.8(2) . . ?
C43 C31 C6 121.1(2) . . ?
C24 C33 C28 122.0(2) . . ?
C24 C33 K1 76.98(15) . . ?
C28 C33 K1 79.34(15) . . ?
C24 C33 H33 118.9 . . ?
C28 C33 H33 118.9 . . ?
K1 C33 H33 118.9 . . ?
C45 C34 C17 121.0(2) . . ?
C45 C34 H34 119.5 . . ?
C17 C34 H34 119.5 . . ?
C26 C35 C22 122.4(2) . . ?
C26 C35 K1 75.12(15) . . ?
C22 C35 K1 79.92(14) . . ?
C26 C35 H35 118.8 . . ?
C22 C35 H35 118.8 . . ?
K1 C35 H35 116.6 . . ?
C29 C36 C20 121.1(3) . . ?
C29 C36 H36 119.5 . . ?
C20 C36 H36 119.5 . . ?
C25 C37 C16 120.0(2) . . ?
C25 C37 C48 117.9(2) . . ?
C16 C37 C48 121.9(2) . . ?
C27 C38 C66 122.1(3) . . ?
C27 C38 H38 119.0 . . ?
C66 C38 H38 119.0 . . ?
O2 C39 C2 111.4(4) . . ?
O2 C39 C50 122.0(5) . . ?
C2 C39 C50 125.6(3) . . ?
C2 C39 O1 113.3(3) . . ?
C50 C39 O1 120.6(3) . . ?
C23 C40 C67 111.5(2) . . ?
C23 C40 C65 111.9(3) . . ?
C67 C40 C65 109.4(2) . . ?
C23 C40 H40 107.9 . . ?
C67 C40 H40 107.9 . . ?
C65 C40 H40 107.9 . . ?
C61 C41 C27 113.3(3) . . ?
C61 C41 C64 110.8(3) . . ?
C27 C41 C64 110.8(2) . . ?
C61 C41 H41 107.2 . . ?
C27 C41 H41 107.2 . . ?
C64 C41 H41 107.2 . . ?
C15 C42 H42A 109.5 . . ?
C15 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C15 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C56 C43 C31 119.1(3) . . ?
C56 C43 C57 118.2(2) . . ?
C31 C43 C57 122.6(2) . . ?
C30 C44 H44A 109.5 . . ?
C30 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C30 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C34 C45 C69 120.9(3) . . ?
C34 C45 H45 119.5 . . ?
C69 C45 H45 119.5 . . ?
C12 C46 C75 112.0(2) . . ?
C12 C46 C71 111.0(3) . . ?
C75 C46 C71 112.2(3) . . ?
C12 C46 H46 107.1 . . ?
C75 C46 H46 107.1 . . ?
C71 C46 H46 107.1 . . ?
C73 C47 C48 118.4(4) . . ?
C73 C47 C55 119.9(4) . . ?
C48 C47 C55 121.7(3) . . ?
C68 C48 C47 120.1(3) . . ?
C68 C48 C37 122.2(3) . . ?
C47 C48 C37 117.6(3) . . ?
C29 C50 C39 115.8(3) . . ?
C29 C50 C2_1 119.2(3) . . ?
C39 C50 C2_1 124.1(3) . . ?
C29 C50 C2_2 129.1(3) . . ?
C39 C50 C2_2 111.8(3) . . ?
C30 C51 H51A 109.5 . . ?
C30 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C30 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C24 C52 C70 112.3(2) . . ?
C24 C52 C77 110.3(3) . . ?
C70 C52 C77 108.8(3) . . ?
C24 C52 H52 108.5 . . ?
C70 C52 H52 108.5 . . ?
C77 C52 H52 108.5 . . ?
O2 C53 C8 112.7(4) . . ?
O2 C53 C69 120.4(5) . . ?
C8 C53 C69 125.4(2) . . ?
C8 C53 O1 112.2(3) . . ?
C69 C53 O1 122.0(3) . . ?
C63 C54 H54A 109.5 . . ?
C63 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C63 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C47 C55 C60 114.9(3) . . ?
C47 C55 C79 111.1(3) . . ?
C60 C55 C79 108.3(3) . . ?
C47 C55 H55 107.4 . . ?
C60 C55 H55 107.4 . . ?
C79 C55 H55 107.4 . . ?
C66 C56 C43 122.3(3) . . ?
C66 C56 H56 118.9 . . ?
C43 C56 H56 118.9 . . ?
C43 C57 C62 112.4(3) . . ?
C43 C57 C59 111.2(3) . . ?
C62 C57 C59 110.0(2) . . ?
C43 C57 H57 107.7 . . ?
C62 C57 H57 107.7 . . ?
C59 C57 H57 107.7 . . ?
C15 C58 H58A 109.5 . . ?
C15 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C15 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
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 . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C41 C61 H61A 109.5 . . ?
C41 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C41 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C57 C62 H62A 109.5 . . ?
C57 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C57 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C26 C63 C54 112.9(3) . . ?
C26 C63 C82 110.5(3) . . ?
C54 C63 C82 110.3(3) . . ?
C26 C63 H63 107.6 . . ?
C54 C63 H63 107.6 . . ?
C82 C63 H63 107.6 . . ?
C41 C64 H64A 109.5 . . ?
C41 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C41 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C40 C65 H65A 109.5 . . ?
C40 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C40 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C56 C66 C38 118.1(3) . . ?
C56 C66 C76 120.1(3) . . ?
C38 C66 C76 121.8(3) . . ?
C40 C67 H67A 109.5 . . ?
C40 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C40 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C48 C68 C81 118.3(4) . . ?
C48 C68 C72 123.1(3) . . ?
C81 C68 C72 118.6(4) . . ?
C45 C69 C53 115.9(3) . . ?
C45 C69 C2_2 125.1(3) . . ?
C53 C69 C2_2 114.3(4) . . ?
C45 C69 C2_1 121.3(3) . . ?
C53 C69 C2_1 122.0(3) . . ?
C52 C70 H70A 109.5 . . ?
C52 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C52 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C46 C71 H71A 109.5 . . ?
C46 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C46 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C68 C72 C74 112.9(3) . . ?
C68 C72 C80 110.6(3) . . ?
C74 C72 C80 110.8(3) . . ?
C68 C72 H72 107.4 . . ?
C74 C72 H72 107.4 . . ?
C80 C72 H72 107.4 . . ?
C84 C73 C47 122.2(5) . . ?
C84 C73 H73 118.9 . . ?
C47 C73 H73 118.9 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C46 C75 H75A 109.5 . . ?
C46 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C46 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C88 C76 C86 113.4(4) . . ?
C88 C76 C66 113.1(4) . . ?
C86 C76 C66 111.3(3) . . ?
C88 C76 H76 106.1 . . ?
C86 C76 H76 106.1 . . ?
C66 C76 H76 106.1 . . ?
C52 C77 H77A 109.5 . . ?
C52 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C52 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C55 C79 H79A 109.5 . . ?
C55 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C55 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C72 C80 H80A 109.5 . . ?
C72 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C72 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C84 C81 C68 121.9(4) . . ?
C84 C81 H81 119.1 . . ?
C68 C81 H81 119.1 . . ?
C63 C82 H82A 109.5 . . ?
C63 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C63 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C73 C84 C81 119.0(4) . . ?
C73 C84 C2_3 115.6(6) . . ?
C81 C84 C2_3 124.9(6) . . ?
C73 C84 C2_4 124.6(5) . . ?
C81 C84 C2_4 113.8(6) . . ?
C76 C86 H86A 109.5 . . ?
C76 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C76 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C76 C88 H88A 109.5 . . ?
C76 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C76 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 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 . . ?
C50 C2_1 C1_1 105.4(4) . . ?
C50 C2_1 C3_1 114.6(4) . . ?
C1_1 C2_1 C3_1 109.2(4) . . ?
C50 C2_1 C69 108.0(3) . . ?
C1_1 C2_1 C69 105.2(4) . . ?
C3_1 C2_1 C69 113.7(4) . . ?
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 . . ?
C1_2 C2_2 C3_2 111.3(7) . . ?
C1_2 C2_2 C69 104.6(6) . . ?
C3_2 C2_2 C69 118.7(6) . . ?
C1_2 C2_2 C50 104.2(6) . . ?
C3_2 C2_2 C50 114.9(6) . . ?
C69 C2_2 C50 101.6(4) . . ?
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 . . ?
C2_3 C1_3 H1A_3 109.5 . . ?
C2_3 C1_3 H1B_3 109.5 . . ?
H1A_3 C1_3 H1B_3 109.5 . . ?
C2_3 C1_3 H1C_3 109.5 . . ?
H1A_3 C1_3 H1C_3 109.5 . . ?
H1B_3 C1_3 H1C_3 109.5 . . ?
C3_3 C2_3 C1_3 121.9(7) . . ?
C3_3 C2_3 C84 122.2(6) . . ?
C1_3 C2_3 C84 107.7(6) . . ?
C3_3 C2_3 H2_3 99.5 . . ?
C1_3 C2_3 H2_3 99.5 . . ?
C84 C2_3 H2_3 99.5 . . ?
C2_3 C3_3 H3A_3 109.5 . . ?
C2_3 C3_3 H3B_3 109.5 . . ?
H3A_3 C3_3 H3B_3 109.5 . . ?
C2_3 C3_3 H3C_3 109.5 . . ?
H3A_3 C3_3 H3C_3 109.5 . . ?
H3B_3 C3_3 H3C_3 109.5 . . ?
C2_4 C1_4 H1A_4 109.5 . . ?
C2_4 C1_4 H1B_4 109.5 . . ?
H1A_4 C1_4 H1B_4 109.5 . . ?
C2_4 C1_4 H1C_4 109.5 . . ?
H1A_4 C1_4 H1C_4 109.5 . . ?
H1B_4 C1_4 H1C_4 109.5 . . ?
C1_4 C2_4 C3_4 119.7(8) . . ?
C1_4 C2_4 C84 124.6(8) . . ?
C3_4 C2_4 C84 95.3(6) . . ?
C1_4 C2_4 H2_4 105.1 . . ?
C3_4 C2_4 H2_4 105.1 . . ?
C84 C2_4 H2_4 105.1 . . ?
C2_4 C3_4 H3A_4 109.5 . . ?
C2_4 C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
C2_4 C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
C3_5 O1_5 C1_5 112.0(5) . . ?
O1_5 C1_5 C2_5 108.6(6) . . ?
O1_5 C1_5 H1A_5 110.0 . . ?
C2_5 C1_5 H1A_5 110.0 . . ?
O1_5 C1_5 H1B_5 110.0 . . ?
C2_5 C1_5 H1B_5 110.0 . . ?
H1A_5 C1_5 H1B_5 108.3 . . ?
C1_5 C2_5 H2A_5 109.5 . . ?
C1_5 C2_5 H2B_5 109.5 . . ?
H2A_5 C2_5 H2B_5 109.5 . . ?
C1_5 C2_5 H2C_5 109.5 . . ?
H2A_5 C2_5 H2C_5 109.5 . . ?
H2B_5 C2_5 H2C_5 109.5 . . ?
O1_5 C3_5 C4_5 110.0(6) . . ?
O1_5 C3_5 H3A_5 109.7 . . ?
C4_5 C3_5 H3A_5 109.7 . . ?
O1_5 C3_5 H3B_5 109.7 . . ?
C4_5 C3_5 H3B_5 109.7 . . ?
H3A_5 C3_5 H3B_5 108.2 . . ?
C3_5 C4_5 H4A_5 109.5 . . ?
C3_5 C4_5 H4B_5 109.5 . . ?
H4A_5 C4_5 H4B_5 109.5 . . ?
C3_5 C4_5 H4C_5 109.5 . . ?
H4A_5 C4_5 H4C_5 109.5 . . ?
H4B_5 C4_5 H4C_5 109.5 . . ?
C3_6 O1_6 C1_6 112.2(9) . . ?
O1_6 C1_6 C2_6 108.0(11) . . ?
O1_6 C1_6 H1A_6 110.1 . . ?
C2_6 C1_6 H1A_6 110.1 . . ?
O1_6 C1_6 H1B_6 110.1 . . ?
C2_6 C1_6 H1B_6 110.1 . . ?
H1A_6 C1_6 H1B_6 108.4 . . ?
C1_6 C2_6 H2A_6 109.5 . . ?
C1_6 C2_6 H2B_6 109.5 . . ?
H2A_6 C2_6 H2B_6 109.5 . . ?
C1_6 C2_6 H2C_6 109.5 . . ?
H2A_6 C2_6 H2C_6 109.5 . . ?
H2B_6 C2_6 H2C_6 109.5 . . ?
O1_6 C3_6 C4_6 109.1(9) . . ?
O1_6 C3_6 H3A_6 109.9 . . ?
C4_6 C3_6 H3A_6 109.9 . . ?
O1_6 C3_6 H3B_6 109.9 . . ?
C4_6 C3_6 H3B_6 109.9 . . ?
H3A_6 C3_6 H3B_6 108.3 . . ?
C3_6 C4_6 H4A_6 109.5 . . ?
C3_6 C4_6 H4B_6 109.5 . . ?
H4A_6 C4_6 H4B_6 109.5 . . ?
C3_6 C4_6 H4C_6 109.5 . . ?
H4A_6 C4_6 H4C_6 109.5 . . ?
H4B_6 C4_6 H4C_6 109.5 . . ?
C1_7 O1_7 C3_7 115.3(17) . . ?
O1_7 C1_7 C2_7 109.6(18) . . ?
O1_7 C1_7 H1A_7 109.8 . . ?
C2_7 C1_7 H1A_7 109.8 . . ?
O1_7 C1_7 H1B_7 109.8 . . ?
C2_7 C1_7 H1B_7 109.8 . . ?
H1A_7 C1_7 H1B_7 108.2 . . ?
C1_7 C2_7 H2A_7 109.5 . . ?
C1_7 C2_7 H2B_7 109.5 . . ?
H2A_7 C2_7 H2B_7 109.5 . . ?
C1_7 C2_7 H2C_7 109.5 . . ?
H2A_7 C2_7 H2C_7 109.5 . . ?
H2B_7 C2_7 H2C_7 109.5 . . ?
O1_7 C3_7 C4_7 106(2) . . ?
O1_7 C3_7 H3A_7 110.5 . . ?
C4_7 C3_7 H3A_7 110.5 . . ?
O1_7 C3_7 H3B_7 110.5 . . ?
C4_7 C3_7 H3B_7 110.5 . . ?
H3A_7 C3_7 H3B_7 108.7 . . ?
C3_7 C4_7 H4A_7 109.5 . . ?
C3_7 C4_7 H4B_7 109.5 . . ?
H4A_7 C4_7 H4B_7 109.5 . . ?
C3_7 C4_7 H4C_7 109.5 . . ?
H4A_7 C4_7 H4C_7 109.5 . . ?
H4B_7 C4_7 H4C_7 109.5 . . ?
C1_8 O1_8 C3_8 126.4(13) . . ?
O1_8 C1_8 C2_8 94.5(12) . . ?
O1_8 C1_8 H1A_8 112.8 . . ?
C2_8 C1_8 H1A_8 112.8 . . ?
O1_8 C1_8 H1B_8 112.8 . . ?
C2_8 C1_8 H1B_8 112.8 . . ?
H1A_8 C1_8 H1B_8 110.3 . . ?
C1_8 C2_8 H2A_8 109.5 . . ?
C1_8 C2_8 H2B_8 109.5 . . ?
H2A_8 C2_8 H2B_8 109.5 . . ?
C1_8 C2_8 H2C_8 109.5 . . ?
H2A_8 C2_8 H2C_8 109.5 . . ?
H2B_8 C2_8 H2C_8 109.5 . . ?
O1_8 C3_8 C4_8 101.0(14) . . ?
O1_8 C3_8 H3A_8 111.6 . . ?
C4_8 C3_8 H3A_8 111.6 . . ?
O1_8 C3_8 H3B_8 111.6 . . ?
C4_8 C3_8 H3B_8 111.6 . . ?
H3A_8 C3_8 H3B_8 109.4 . . ?
C3_8 C4_8 H4A_8 109.5 . . ?
C3_8 C4_8 H4B_8 109.5 . . ?
H4A_8 C4_8 H4B_8 109.5 . . ?
C3_8 C4_8 H4C_8 109.5 . . ?
H4A_8 C4_8 H4C_8 109.5 . . ?
H4B_8 C4_8 H4C_8 109.5 . . ?

_refine_diff_density_max         1.310
_refine_diff_density_min         -1.965
_refine_diff_density_rms         0.084



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SC217_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2504374'
loop_
_audit_author_name
_audit_author_address
'Dr. Hartmut Schubert'
;Eberhard Karls Universitaet Tuebingen
Germany
;
_audit_update_record             
;
2025-11-20 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C88 H113 B Br2 Ge2 O'
_chemical_formula_weight         1502.59

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'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 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'

_cell_length_a                   13.9201(3)
_cell_length_b                   14.5139(3)
_cell_length_c                   22.3865(5)
_cell_angle_alpha                82.6770(10)
_cell_angle_beta                 71.9370(10)
_cell_angle_gamma                65.7300(10)
_cell_volume                     3919.92(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9005
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      28.96

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    1.831
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6449
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            130134
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.539
_diffrn_reflns_theta_max         28.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20509
_reflns_number_gt                18083
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  Platon,Wingx,Shelxle
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0294P)²+2.2228P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20509
_refine_ls_number_parameters     888
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0249
_refine_ls_wR_factor_ref         0.0626
_refine_ls_wR_factor_gt          0.0604
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C300 C 0.6279(7) 0.7401(7) 0.2242(5) 0.0170(5) Uani 0.1851(7) 1 d . . P A 2
H30A H 0.689783 0.684811 0.198468 0.025 Uiso 0.1851(7) 1 calc R U P A 2
H30B H 0.655827 0.776625 0.243855 0.025 Uiso 0.1851(7) 1 calc R U P A 2
H30C H 0.584498 0.786586 0.197589 0.025 Uiso 0.1851(7) 1 calc R U P A 2
Br2 Br 0.63296(9) 0.61460(9) 0.34045(6) 0.0220(3) Uani 0.1851(7) 1 d . . P A 2
C301 C 0.6356(2) 0.64003(19) 0.31713(13) 0.0170(5) Uani 0.8149(7) 1 d . . P A 1
H30D H 0.702855 0.589299 0.291231 0.025 Uiso 0.8149(7) 1 calc R U P A 1
H30E H 0.601035 0.606748 0.352934 0.025 Uiso 0.8149(7) 1 calc R U P A 1
H30F H 0.653881 0.689273 0.332484 0.025 Uiso 0.8149(7) 1 calc R U P A 1
Br1 Br 0.61567(2) 0.76839(2) 0.19889(2) 0.01581(6) Uani 0.8149(7) 1 d . . P A 1
Br3 Br 0.32929(2) 0.77422(2) 0.23853(2) 0.01216(3) Uani 1 1 d . . . . .
Ge1 Ge 0.40188(2) 0.81454(2) 0.31819(2) 0.00893(3) Uani 1 1 d . . . . .
Ge2 Ge 0.49666(2) 0.60806(2) 0.23813(2) 0.00943(3) Uani 1 1 d . . . . .
O1 O 0.38740(8) 0.63026(7) 0.37038(4) 0.01320(19) Uani 1 1 d . . . . .
C3 C 0.36607(10) 0.96027(10) 0.32568(6) 0.0098(2) Uani 1 1 d . . . . .
C4 C 0.25313(11) 1.04838(10) 0.24557(6) 0.0120(2) Uani 1 1 d . . . . .
C5 C 0.17822(11) 1.09761(10) 0.13733(6) 0.0132(3) Uani 1 1 d . . . . .
C6 C 0.42351(11) 0.52174(10) 0.29069(6) 0.0125(3) Uani 1 1 d . . . . .
C7 C 0.12373(11) 1.05943(10) 0.19096(7) 0.0139(3) Uani 1 1 d . . . . .
H7 H 0.060284 1.049911 0.190716 0.017 Uiso 1 1 calc R U . . .
C8 C 0.15876(11) 1.03459(10) 0.24510(6) 0.0127(3) Uani 1 1 d . . . . .
C9 C 0.60699(12) 0.39062(11) 0.06766(7) 0.0161(3) Uani 1 1 d . . . . .
H9 H 0.625115 0.337788 0.039916 0.019 Uiso 1 1 calc R U . . .
C10 C 0.41293(11) 1.10351(11) 0.18827(7) 0.0146(3) Uani 1 1 d . . . . .
H10 H 0.430741 1.080505 0.229024 0.017 Uiso 1 1 calc R U . . .
C11 C 0.29417(11) 0.70323(10) 0.40740(6) 0.0119(2) Uani 1 1 d . . . . .
C12 C 0.67906(11) 0.38587(10) 0.09999(7) 0.0150(3) Uani 1 1 d . . . . .
H12 H 0.749064 0.331317 0.092279 0.018 Uiso 1 1 calc R U . . .
C13 C 0.40736(11) 0.97743(10) 0.37181(6) 0.0107(2) Uani 1 1 d . . . . .
C14 C 0.89416(11) 0.43025(10) 0.23470(6) 0.0128(3) Uani 1 1 d . . . . .
C15 C 0.21842(11) 0.67417(10) 0.45325(6) 0.0137(3) Uani 1 1 d . . . . .
C16 C 0.36993(11) 0.55191(10) 0.35293(6) 0.0132(3) Uani 1 1 d . . . . .
C17 C 0.50770(11) 0.47398(11) 0.07648(6) 0.0139(3) Uani 1 1 d . . . . .
H17 H 0.459448 0.478824 0.053009 0.017 Uiso 1 1 calc R U . . .
C18 C 0.41063(11) 0.85461(11) 0.49114(6) 0.0145(3) Uani 1 1 d . . . . .
H18 H 0.348106 0.890083 0.472454 0.017 Uiso 1 1 calc R U . . .
C19 C 0.51375(11) 0.90533(10) 0.38486(6) 0.0114(2) Uani 1 1 d . . . . .
C20 C 0.31146(11) 1.08436(10) 0.19104(6) 0.0130(3) Uani 1 1 d . . . . .
C21 C 0.27264(11) 1.10791(10) 0.13800(6) 0.0140(3) Uani 1 1 d . . . . .
H21 H 0.312268 1.131713 0.101275 0.017 Uiso 1 1 calc R U . . .
C22 C 0.28681(11) 0.80109(10) 0.39332(6) 0.0113(2) Uani 1 1 d . . . . .
C23 C 0.38484(11) 0.73081(10) 0.08580(6) 0.0117(2) Uani 1 1 d . . . . .
C24 C 0.11913(11) 0.85260(11) 0.47897(7) 0.0156(3) Uani 1 1 d . . . . .
H24 H 0.058442 0.904701 0.504761 0.019 Uiso 1 1 calc R U . . .
C25 C 0.54642(10) 0.54154(10) 0.15580(6) 0.0103(2) Uani 1 1 d . . . . .
C26 C 0.88058(11) 0.49387(10) 0.18309(6) 0.0127(3) Uani 1 1 d . . . . .
H26 H 0.925841 0.531033 0.168149 0.015 Uiso 1 1 calc R U . . .
C27 C 0.65056(11) 0.45999(10) 0.14381(6) 0.0114(2) Uani 1 1 d . . . . .
C28 C 0.12930(11) 1.13262(10) 0.08240(7) 0.0145(3) Uani 1 1 d . . . . .
H28 H 0.080185 1.096656 0.085448 0.017 Uiso 1 1 calc R U . . .
C29 C 0.41427(11) 0.43776(10) 0.27215(7) 0.0151(3) Uani 1 1 d . . . . .
H29 H 0.450482 0.412915 0.230386 0.018 Uiso 1 1 calc R U . . .
C30 C 0.98164(11) 0.41960(11) 0.26485(7) 0.0153(3) Uani 1 1 d . . . . .
H30 H 0.997086 0.482208 0.255408 0.018 Uiso 1 1 calc R U . . .
C31 C 0.28435(11) 1.04324(10) 0.30533(6) 0.0115(2) Uani 1 1 d . . . . .
C32 C 0.83121(11) 0.37334(10) 0.25431(6) 0.0136(3) Uani 1 1 d . . . . .
H32 H 0.841747 0.327705 0.288373 0.016 Uiso 1 1 calc R U . . .
C33 C 0.19651(11) 0.87722(10) 0.43126(6) 0.0134(3) Uani 1 1 d . . . . .
H33 H 0.188052 0.945744 0.424423 0.016 Uiso 1 1 calc R U . . .
C34 C 0.73483(10) 0.45035(10) 0.17594(6) 0.0111(2) Uani 1 1 d . . . . .
C35 C 0.51520(11) 0.85297(10) 0.44206(6) 0.0126(3) Uani 1 1 d . . . . .
C36 C 0.37436(11) 0.64214(10) 0.11567(6) 0.0115(2) Uani 1 1 d . . . . .
C37 C 0.18212(11) 0.71439(11) 0.11833(7) 0.0162(3) Uani 1 1 d . . . . .
H37 H 0.112620 0.709544 0.130661 0.019 Uiso 1 1 calc R U . . .
C38 C 0.75247(11) 0.38097(10) 0.22544(6) 0.0121(2) Uani 1 1 d . . . . .
C39 C 0.61777(11) 0.96364(11) 0.28034(6) 0.0142(3) Uani 1 1 d . . . . .
H39 H 0.564491 0.956876 0.261569 0.017 Uiso 1 1 calc R U . . .
C40 C 0.49378(11) 0.74377(10) 0.06757(6) 0.0130(3) Uani 1 1 d . . . . .
H40 H 0.530302 0.711130 0.101247 0.016 Uiso 1 1 calc R U . . .
C41 C 0.35553(11) 1.06976(10) 0.40371(6) 0.0143(3) Uani 1 1 d . . . . .
H41 H 0.380867 1.079387 0.436310 0.017 Uiso 1 1 calc R U . . .
C42 C 0.69758(11) 0.30614(10) 0.24517(7) 0.0153(3) Uani 1 1 d . . . . .
H42 H 0.634940 0.328390 0.226479 0.018 Uiso 1 1 calc R U . . .
C43 C 0.80308(11) 0.50497(10) 0.15259(6) 0.0116(2) Uani 1 1 d . . . . .
C44 C 0.30118(12) 0.51216(11) 0.39614(7) 0.0155(3) Uani 1 1 d . . . . .
C45 C 0.27141(11) 0.63492(11) 0.13303(7) 0.0141(3) Uani 1 1 d . . . . .
C46 C 0.61419(11) 0.90376(10) 0.34177(6) 0.0127(3) Uani 1 1 d . . . . .
C47 C 0.12917(11) 0.75250(11) 0.48961(6) 0.0152(3) Uani 1 1 d . . . . .
H47 H 0.074602 0.737619 0.521983 0.018 Uiso 1 1 calc R U . . .
C48 C 0.79918(11) 0.56876(10) 0.09291(6) 0.0146(3) Uani 1 1 d . . . . .
H48 H 0.720268 0.608638 0.094629 0.018 Uiso 1 1 calc R U . . .
C49 C 0.26738(12) 1.14744(11) 0.38813(7) 0.0168(3) Uani 1 1 d . . . . .
H49 H 0.228995 1.208289 0.411823 0.020 Uiso 1 1 calc R U . . .
C50 C 0.61597(12) 0.79945(10) 0.45556(7) 0.0155(3) Uani 1 1 d . . . . .
H50 H 0.616790 0.763238 0.493991 0.019 Uiso 1 1 calc R U . . .
C51 C 0.47669(10) 0.55094(10) 0.11887(6) 0.0111(2) Uani 1 1 d . . . . .
C52 C 0.35205(12) 0.39081(11) 0.31492(7) 0.0188(3) Uani 1 1 d . . . . .
H52 H 0.348982 0.332033 0.302613 0.023 Uiso 1 1 calc R U . . .
C53 C 0.65218(13) 0.29973(12) 0.31660(7) 0.0206(3) Uani 1 1 d . . . . .
H53A H 0.606990 0.259853 0.326386 0.031 Uiso 1 1 calc R U . . .
H53B H 0.607169 0.367962 0.333900 0.031 Uiso 1 1 calc R U . . .
H53C H 0.713368 0.267294 0.335189 0.031 Uiso 1 1 calc R U . . .
C54 C 0.29403(12) 0.42881(11) 0.37569(7) 0.0189(3) Uani 1 1 d . . . . .
H54 H 0.249137 0.397584 0.403465 0.023 Uiso 1 1 calc R U . . .
C55 C 0.03970(13) 0.93248(12) 0.28707(8) 0.0229(3) Uani 1 1 d . . . . .
H55A H -0.023197 0.976062 0.271726 0.034 Uiso 1 1 calc R U . . .
H55B H 0.014752 0.896659 0.324847 0.034 Uiso 1 1 calc R U . . .
H55C H 0.094076 0.883320 0.254489 0.034 Uiso 1 1 calc R U . . .
C56 C 0.71116(11) 0.84995(11) 0.35805(7) 0.0159(3) Uani 1 1 d . . . . .
H56 H 0.778344 0.848608 0.329413 0.019 Uiso 1 1 calc R U . . .
C57 C 0.05739(13) 1.24635(11) 0.08747(7) 0.0209(3) Uani 1 1 d . . . . .
H57A H 0.103381 1.284099 0.083715 0.031 Uiso 1 1 calc R U . . .
H57B H 0.001147 1.260885 0.128234 0.031 Uiso 1 1 calc R U . . .
H57C H 0.021738 1.266643 0.053696 0.031 Uiso 1 1 calc R U . . .
C58 C 0.85387(12) 0.50070(12) 0.03434(7) 0.0202(3) Uani 1 1 d . . . . .
H58A H 0.853863 0.542857 -0.003519 0.030 Uiso 1 1 calc R U . . .
H58B H 0.812830 0.459101 0.035639 0.030 Uiso 1 1 calc R U . . .
H58C H 0.929750 0.456785 0.033583 0.030 Uiso 1 1 calc R U . . .
C59 C 0.29336(11) 0.80716(10) 0.07158(6) 0.0140(3) Uani 1 1 d . . . . .
H59 H 0.300519 0.866405 0.051003 0.017 Uiso 1 1 calc R U . . .
C60 C 0.09206(11) 0.99729(11) 0.30294(7) 0.0171(3) Uani 1 1 d . . . . .
H60 H 0.143425 0.954209 0.327728 0.021 Uiso 1 1 calc R U . . .
C61 C 0.73114(12) 0.92571(12) 0.23193(7) 0.0209(3) Uani 1 1 d . . . . .
H61A H 0.725296 0.958833 0.191471 0.031 Uiso 1 1 calc R U . . .
H61B H 0.758358 0.852397 0.227028 0.031 Uiso 1 1 calc R U . . .
H61C H 0.782297 0.941639 0.246294 0.031 Uiso 1 1 calc R U . . .
C62 C 0.85506(12) 0.64297(11) 0.08454(7) 0.0197(3) Uani 1 1 d . . . . .
H62A H 0.934767 0.605347 0.075281 0.030 Uiso 1 1 calc R U . . .
H62B H 0.827716 0.681979 0.123268 0.030 Uiso 1 1 calc R U . . .
H62C H 0.838436 0.689057 0.049717 0.030 Uiso 1 1 calc R U . . .
C63 C 0.23599(11) 1.13530(10) 0.33772(7) 0.0159(3) Uani 1 1 d . . . . .
H63 H 0.180227 1.190772 0.324695 0.019 Uiso 1 1 calc R U . . .
C64 C 0.39098(12) 1.21642(11) 0.18088(8) 0.0207(3) Uani 1 1 d . . . . .
H64A H 0.370440 1.241704 0.142004 0.031 Uiso 1 1 calc R U . . .
H64B H 0.457547 1.225937 0.179117 0.031 Uiso 1 1 calc R U . . .
H64C H 0.330934 1.253709 0.216800 0.031 Uiso 1 1 calc R U . . .
C65 C 0.57109(12) 0.68901(12) 0.00586(7) 0.0208(3) Uani 1 1 d . . . . .
H65A H 0.536018 0.716460 -0.027902 0.031 Uiso 1 1 calc R U . . .
H65B H 0.586685 0.616634 0.010673 0.031 Uiso 1 1 calc R U . . .
H65C H 0.639956 0.698950 -0.004621 0.031 Uiso 1 1 calc R U . . .
C66 C 0.19182(11) 0.79949(11) 0.08652(7) 0.0147(3) Uani 1 1 d . . . . .
C67 C 0.41569(13) 0.74731(11) 0.50933(7) 0.0195(3) Uani 1 1 d . . . . .
H67A H 0.441963 0.707130 0.471207 0.029 Uiso 1 1 calc R U . . .
H67B H 0.342161 0.750804 0.533168 0.029 Uiso 1 1 calc R U . . .
H67C H 0.466164 0.715587 0.535231 0.029 Uiso 1 1 calc R U . . .
C68 C 0.24178(12) 0.56133(11) 0.46143(7) 0.0155(3) Uani 1 1 d . . . . .
C69 C 0.16980(13) 0.57394(13) 0.23235(8) 0.0241(3) Uani 1 1 d . . . . .
H69A H 0.098274 0.622090 0.227967 0.036 Uiso 1 1 calc R U . . .
H69B H 0.196642 0.605323 0.256284 0.036 Uiso 1 1 calc R U . . .
H69C H 0.161983 0.513567 0.254533 0.036 Uiso 1 1 calc R U . . .
C70 C 0.58229(13) 1.07632(11) 0.29212(7) 0.0195(3) Uani 1 1 d . . . . .
H70A H 0.584202 1.112962 0.252136 0.029 Uiso 1 1 calc R U . . .
H70B H 0.632587 1.084890 0.311257 0.029 Uiso 1 1 calc R U . . .
H70C H 0.507405 1.103084 0.320499 0.029 Uiso 1 1 calc R U . . .
C71 C 0.21494(13) 1.10761(12) 0.01817(7) 0.0211(3) Uani 1 1 d . . . . .
H71A H 0.177682 1.124745 -0.014808 0.032 Uiso 1 1 calc R U . . .
H71B H 0.261809 1.035288 0.016142 0.032 Uiso 1 1 calc R U . . .
H71C H 0.260256 1.146767 0.011975 0.032 Uiso 1 1 calc R U . . .
C72 C 0.51344(12) 1.04362(12) 0.13560(8) 0.0218(3) Uani 1 1 d . . . . .
H72A H 0.497847 1.063915 0.095026 0.033 Uiso 1 1 calc R U . . .
H72B H 0.530254 0.971214 0.142152 0.033 Uiso 1 1 calc R U . . .
H72C H 0.576573 1.057369 0.135896 0.033 Uiso 1 1 calc R U . . .
C73 C 0.38725(13) 0.91359(12) 0.54957(7) 0.0218(3) Uani 1 1 d . . . . .
H73A H 0.384231 0.981776 0.537298 0.033 Uiso 1 1 calc R U . . .
H73B H 0.445885 0.878680 0.569859 0.033 Uiso 1 1 calc R U . . .
H73C H 0.316654 0.918078 0.578982 0.033 Uiso 1 1 calc R U . . .
C74 C 0.48011(12) 0.85409(11) 0.06356(8) 0.0204(3) Uani 1 1 d . . . . .
H74A H 0.550627 0.857339 0.059965 0.031 Uiso 1 1 calc R U . . .
H74B H 0.425278 0.889981 0.101542 0.031 Uiso 1 1 calc R U . . .
H74C H 0.455641 0.885745 0.026618 0.031 Uiso 1 1 calc R U . . .
C75 C 0.09765(11) 0.88028(11) 0.06492(7) 0.0177(3) Uani 1 1 d . . . . .
H75 H 0.114406 0.942132 0.054464 0.021 Uiso 1 1 calc R U . . .
C76 C 0.25212(11) 0.54393(11) 0.16691(7) 0.0170(3) Uani 1 1 d . . . . .
H76 H 0.323694 0.493554 0.172623 0.020 Uiso 1 1 calc R U . . .
C77 C 0.71388(12) 0.79793(11) 0.41461(7) 0.0166(3) Uani 1 1 d . . . . .
C78 C 0.78139(13) 0.20178(11) 0.21770(8) 0.0222(3) Uani 1 1 d . . . . .
H78A H 0.808185 0.207085 0.171952 0.033 Uiso 1 1 calc R U . . .
H78B H 0.745958 0.153482 0.227999 0.033 Uiso 1 1 calc R U . . .
H78C H 0.843351 0.178393 0.235660 0.033 Uiso 1 1 calc R U . . .
C79 C 1.08746(12) 0.33007(11) 0.23562(7) 0.0196(3) Uani 1 1 d . . . . .
H79A H 1.108876 0.338274 0.189879 0.029 Uiso 1 1 calc R U . . .
H79B H 1.075315 0.267317 0.246047 0.029 Uiso 1 1 calc R U . . .
H79C H 1.146090 0.327150 0.252174 0.029 Uiso 1 1 calc R U . . .
C80 C 0.31961(13) 0.51521(11) 0.50360(7) 0.0209(3) Uani 1 1 d . . . . .
H80A H 0.335768 0.442794 0.509152 0.031 Uiso 1 1 calc R U . . .
H80B H 0.284201 0.548712 0.544665 0.031 Uiso 1 1 calc R U . . .
H80C H 0.388210 0.524886 0.483718 0.031 Uiso 1 1 calc R U . . .
C81 C 0.94739(14) 0.40710(15) 0.33617(8) 0.0297(4) Uani 1 1 d . . . . .
H81A H 0.941822 0.341462 0.346479 0.044 Uiso 1 1 calc R U . . .
H81B H 0.875915 0.461228 0.354333 0.044 Uiso 1 1 calc R U . . .
H81C H 1.002458 0.410592 0.353439 0.044 Uiso 1 1 calc R U . . .
C82 C 0.13576(13) 0.54377(12) 0.49148(7) 0.0212(3) Uani 1 1 d . . . . .
H82A H 0.087773 0.570719 0.463880 0.032 Uiso 1 1 calc R U . . .
H82B H 0.097969 0.578217 0.532202 0.032 Uiso 1 1 calc R U . . .
H82C H 0.153686 0.471136 0.497580 0.032 Uiso 1 1 calc R U . . .
B1 B 0.55358(12) 0.69593(11) 0.27650(7) 0.0125(3) Uani 1 1 d . . . . .
C84 C 0.21366(13) 0.49377(12) 0.12801(8) 0.0235(3) Uani 1 1 d . . . . .
H84A H 0.265328 0.479012 0.085776 0.035 Uiso 1 1 calc R U . . .
H84B H 0.140374 0.539498 0.124991 0.035 Uiso 1 1 calc R U . . .
H84C H 0.210660 0.430716 0.148375 0.035 Uiso 1 1 calc R U . . .
C85 C 0.00250(13) 1.08553(14) 0.34511(8) 0.0269(4) Uani 1 1 d . . . . .
H85A H -0.047110 1.131180 0.321354 0.040 Uiso 1 1 calc R U . . .
H85B H 0.036692 1.122473 0.359239 0.040 Uiso 1 1 calc R U . . .
H85C H -0.039308 1.059343 0.381670 0.040 Uiso 1 1 calc R U . . .
C86 C 0.09131(16) 0.84619(13) 0.00504(9) 0.0328(4) Uani 1 1 d . . . . .
H86A H 0.030914 0.898992 -0.008748 0.049 Uiso 1 1 calc R U . . .
H86B H 0.078226 0.783766 0.013353 0.049 Uiso 1 1 calc R U . . .
H86C H 0.160732 0.833921 -0.027949 0.049 Uiso 1 1 calc R U . . .
C87 C -0.01292(13) 0.90946(14) 0.11535(9) 0.0330(4) Uani 1 1 d . . . . .
H87A H -0.068614 0.966668 0.100546 0.049 Uiso 1 1 calc R U . . .
H87B H -0.006402 0.928638 0.153891 0.049 Uiso 1 1 calc R U . . .
H87C H -0.034700 0.851812 0.123999 0.049 Uiso 1 1 calc R U . . .
C88 C 0.82252(13) 0.74235(13) 0.43022(8) 0.0248(3) Uani 1 1 d . . . . .
H88 H 0.808238 0.705347 0.470668 0.030 Uiso 1 1 calc R U . . .
C89 C 0.86839(14) 0.81695(15) 0.43967(9) 0.0319(4) Uani 1 1 d . . . . .
H89A H 0.938007 0.779764 0.449963 0.048 Uiso 1 1 calc R U . . .
H89B H 0.815614 0.863194 0.474129 0.048 Uiso 1 1 calc R U . . .
H89C H 0.880948 0.855740 0.400981 0.048 Uiso 1 1 calc R U . . .
C90 C 0.90570(17) 0.66467(18) 0.37980(11) 0.0524(6) Uani 1 1 d . . . . .
H90A H 0.926085 0.699567 0.340508 0.079 Uiso 1 1 calc R U . . .
H90B H 0.873062 0.619996 0.372987 0.079 Uiso 1 1 calc R U . . .
H90C H 0.971413 0.624535 0.393495 0.079 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C300 B1 1.567(10) . ?
C300 H30A 0.9800 . ?
C300 H30B 0.9800 . ?
C300 H30C 0.9800 . ?
Br2 B1 2.0352(19) . ?
C301 B1 1.576(3) . ?
C301 H30D 0.9800 . ?
C301 H30E 0.9800 . ?
C301 H30F 0.9800 . ?
Br1 B1 2.0547(16) . ?
Br3 Ge1 2.53241(19) . ?
Br3 Ge2 2.57246(19) . ?
Ge1 C3 1.9805(13) . ?
Ge1 C22 1.9838(13) . ?
Ge1 B1 2.1196(15) . ?
Ge2 C6 1.9801(14) . ?
Ge2 C25 1.9802(13) . ?
Ge2 B1 2.1269(15) . ?
O1 C16 1.3799(16) . ?
O1 C11 1.3854(16) . ?
C3 C31 1.4167(17) . ?
C3 C13 1.4178(18) . ?
C4 C8 1.4110(19) . ?
C4 C20 1.4119(19) . ?
C4 C31 1.5143(18) . ?
C5 C21 1.3872(19) . ?
C5 C7 1.391(2) . ?
C5 C28 1.5197(18) . ?
C6 C16 1.3901(19) . ?
C6 C29 1.4019(19) . ?
C7 C8 1.3956(18) . ?
C7 H7 0.9500 . ?
C8 C60 1.5233(19) . ?
C9 C12 1.3841(19) . ?
C9 C17 1.3893(19) . ?
C9 H9 0.9500 . ?
C10 C20 1.5298(19) . ?
C10 C72 1.530(2) . ?
C10 C64 1.535(2) . ?
C10 H10 1.0000 . ?
C11 C22 1.3833(19) . ?
C11 C15 1.3882(19) . ?
C12 C27 1.3977(19) . ?
C12 H12 0.9500 . ?
C13 C41 1.3986(19) . ?
C13 C19 1.5132(18) . ?
C14 C32 1.3809(19) . ?
C14 C26 1.3941(19) . ?
C14 C30 1.5135(18) . ?
C15 C47 1.3952(19) . ?
C15 C68 1.5311(19) . ?
C16 C44 1.386(2) . ?
C17 C51 1.3981(19) . ?
C17 H17 0.9500 . ?
C18 C35 1.5210(19) . ?
C18 C73 1.530(2) . ?
C18 C67 1.537(2) . ?
C18 H18 1.0000 . ?
C19 C35 1.4045(18) . ?
C19 C46 1.4245(19) . ?
C20 C21 1.4006(18) . ?
C21 H21 0.9500 . ?
C22 C33 1.3991(19) . ?
C23 C59 1.3973(18) . ?
C23 C36 1.4140(19) . ?
C23 C40 1.5273(18) . ?
C24 C33 1.391(2) . ?
C24 C47 1.397(2) . ?
C24 H24 0.9500 . ?
C25 C27 1.4155(18) . ?
C25 C51 1.4157(18) . ?
C26 C43 1.3933(18) . ?
C26 H26 0.9500 . ?
C27 C34 1.5086(18) . ?
C28 C71 1.528(2) . ?
C28 C57 1.5357(19) . ?
C28 H28 1.0000 . ?
C29 C52 1.391(2) . ?
C29 H29 0.9500 . ?
C30 C79 1.527(2) . ?
C30 C81 1.528(2) . ?
C30 H30 1.0000 . ?
C31 C63 1.4033(19) . ?
C32 C38 1.3972(18) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C38 1.4084(18) . ?
C34 C43 1.4176(19) . ?
C35 C50 1.4034(18) . ?
C36 C45 1.4083(18) . ?
C36 C51 1.5085(18) . ?
C37 C66 1.380(2) . ?
C37 C45 1.4007(19) . ?
C37 H37 0.9500 . ?
C38 C42 1.5196(19) . ?
C39 C46 1.5287(19) . ?
C39 C61 1.531(2) . ?
C39 C70 1.534(2) . ?
C39 H39 1.0000 . ?
C40 C74 1.527(2) . ?
C40 C65 1.534(2) . ?
C40 H40 1.0000 . ?
C41 C49 1.3879(19) . ?
C41 H41 0.9500 . ?
C42 C53 1.532(2) . ?
C42 C78 1.541(2) . ?
C42 H42 1.0000 . ?
C43 C48 1.5275(19) . ?
C44 C54 1.397(2) . ?
C44 C68 1.537(2) . ?
C45 C76 1.517(2) . ?
C46 C56 1.3896(18) . ?
C47 H47 0.9500 . ?
C48 C62 1.532(2) . ?
C48 C58 1.539(2) . ?
C48 H48 1.0000 . ?
C49 C63 1.384(2) . ?
C49 H49 0.9500 . ?
C50 C77 1.380(2) . ?
C50 H50 0.9500 . ?
C52 C54 1.397(2) . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54 0.9500 . ?
C55 C60 1.534(2) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C77 1.392(2) . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C66 1.3960(19) . ?
C59 H59 0.9500 . ?
C60 C85 1.533(2) . ?
C60 H60 1.0000 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C75 1.5205(19) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C82 1.531(2) . ?
C68 C80 1.546(2) . ?
C69 C76 1.536(2) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
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 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C86 1.526(2) . ?
C75 C87 1.527(2) . ?
C75 H75 1.0000 . ?
C76 C84 1.532(2) . ?
C76 H76 1.0000 . ?
C77 C88 1.5208(19) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C90 1.525(3) . ?
C88 C89 1.528(2) . ?
C88 H88 1.0000 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?

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
B1 C300 H30A 109.5 . . ?
B1 C300 H30B 109.5 . . ?
H30A C300 H30B 109.5 . . ?
B1 C300 H30C 109.5 . . ?
H30A C300 H30C 109.5 . . ?
H30B C300 H30C 109.5 . . ?
B1 C301 H30D 109.5 . . ?
B1 C301 H30E 109.5 . . ?
H30D C301 H30E 109.5 . . ?
B1 C301 H30F 109.5 . . ?
H30D C301 H30F 109.5 . . ?
H30E C301 H30F 109.5 . . ?
Ge1 Br3 Ge2 79.187(6) . . ?
C3 Ge1 C22 98.48(5) . . ?
C3 Ge1 B1 129.96(6) . . ?
C22 Ge1 B1 125.36(6) . . ?
C3 Ge1 Br3 114.27(4) . . ?
C22 Ge1 Br3 95.97(4) . . ?
B1 Ge1 Br3 86.47(4) . . ?
C6 Ge2 C25 99.28(5) . . ?
C6 Ge2 B1 122.52(6) . . ?
C25 Ge2 B1 133.34(6) . . ?
C6 Ge2 Br3 100.64(4) . . ?
C25 Ge2 Br3 108.09(4) . . ?
B1 Ge2 Br3 85.30(4) . . ?
C16 O1 C11 114.40(10) . . ?
C31 C3 C13 118.48(12) . . ?
C31 C3 Ge1 127.71(10) . . ?
C13 C3 Ge1 111.21(9) . . ?
C8 C4 C20 119.55(12) . . ?
C8 C4 C31 122.43(12) . . ?
C20 C4 C31 117.21(12) . . ?
C21 C5 C7 117.81(12) . . ?
C21 C5 C28 122.46(12) . . ?
C7 C5 C28 119.60(12) . . ?
C16 C6 C29 116.35(13) . . ?
C16 C6 Ge2 115.43(10) . . ?
C29 C6 Ge2 128.12(10) . . ?
C5 C7 C8 122.47(13) . . ?
C5 C7 H7 118.8 . . ?
C8 C7 H7 118.8 . . ?
C7 C8 C4 118.91(12) . . ?
C7 C8 C60 119.44(12) . . ?
C4 C8 C60 121.60(12) . . ?
C12 C9 C17 118.86(13) . . ?
C12 C9 H9 120.6 . . ?
C17 C9 H9 120.6 . . ?
C20 C10 C72 112.21(12) . . ?
C20 C10 C64 111.62(11) . . ?
C72 C10 C64 109.74(12) . . ?
C20 C10 H10 107.7 . . ?
C72 C10 H10 107.7 . . ?
C64 C10 H10 107.7 . . ?
C22 C11 O1 114.07(11) . . ?
C22 C11 C15 126.38(12) . . ?
O1 C11 C15 119.54(12) . . ?
C9 C12 C27 121.10(13) . . ?
C9 C12 H12 119.4 . . ?
C27 C12 H12 119.4 . . ?
C41 C13 C3 120.10(12) . . ?
C41 C13 C19 115.73(11) . . ?
C3 C13 C19 123.83(12) . . ?
C32 C14 C26 118.24(12) . . ?
C32 C14 C30 121.70(12) . . ?
C26 C14 C30 119.92(12) . . ?
C11 C15 C47 115.44(12) . . ?
C11 C15 C68 118.34(12) . . ?
C47 C15 C68 126.16(12) . . ?
O1 C16 C44 119.69(12) . . ?
O1 C16 C6 114.47(12) . . ?
C44 C16 C6 125.82(13) . . ?
C9 C17 C51 121.93(12) . . ?
C9 C17 H17 119.0 . . ?
C51 C17 H17 119.0 . . ?
C35 C18 C73 111.12(12) . . ?
C35 C18 C67 111.69(12) . . ?
C73 C18 C67 110.35(12) . . ?
C35 C18 H18 107.8 . . ?
C73 C18 H18 107.8 . . ?
C67 C18 H18 107.8 . . ?
C35 C19 C46 119.59(12) . . ?
C35 C19 C13 121.76(12) . . ?
C46 C19 C13 117.90(11) . . ?
C21 C20 C4 119.06(12) . . ?
C21 C20 C10 118.19(12) . . ?
C4 C20 C10 122.69(12) . . ?
C5 C21 C20 122.15(13) . . ?
C5 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C11 C22 C33 116.23(12) . . ?
C11 C22 Ge1 114.89(10) . . ?
C33 C22 Ge1 128.76(10) . . ?
C59 C23 C36 118.70(12) . . ?
C59 C23 C40 119.61(12) . . ?
C36 C23 C40 121.68(11) . . ?
C33 C24 C47 121.10(13) . . ?
C33 C24 H24 119.5 . . ?
C47 C24 H24 119.5 . . ?
C27 C25 C51 118.74(12) . . ?
C27 C25 Ge2 114.32(9) . . ?
C51 C25 Ge2 124.57(9) . . ?
C43 C26 C14 122.44(13) . . ?
C43 C26 H26 118.8 . . ?
C14 C26 H26 118.8 . . ?
C12 C27 C25 119.98(12) . . ?
C12 C27 C34 117.71(12) . . ?
C25 C27 C34 122.29(12) . . ?
C5 C28 C71 113.75(12) . . ?
C5 C28 C57 110.48(11) . . ?
C71 C28 C57 110.37(12) . . ?
C5 C28 H28 107.3 . . ?
C71 C28 H28 107.3 . . ?
C57 C28 H28 107.3 . . ?
C52 C29 C6 120.00(13) . . ?
C52 C29 H29 120.0 . . ?
C6 C29 H29 120.0 . . ?
C14 C30 C79 109.49(12) . . ?
C14 C30 C81 113.46(12) . . ?
C79 C30 C81 109.79(13) . . ?
C14 C30 H30 108.0 . . ?
C79 C30 H30 108.0 . . ?
C81 C30 H30 108.0 . . ?
C63 C31 C3 118.86(12) . . ?
C63 C31 C4 114.36(11) . . ?
C3 C31 C4 126.21(12) . . ?
C14 C32 C38 121.85(12) . . ?
C14 C32 H32 119.1 . . ?
C38 C32 H32 119.1 . . ?
C24 C33 C22 120.01(13) . . ?
C24 C33 H33 120.0 . . ?
C22 C33 H33 120.0 . . ?
C38 C34 C43 119.78(12) . . ?
C38 C34 C27 120.31(12) . . ?
C43 C34 C27 119.69(12) . . ?
C50 C35 C19 119.27(13) . . ?
C50 C35 C18 118.43(12) . . ?
C19 C35 C18 122.27(12) . . ?
C45 C36 C23 119.51(12) . . ?
C45 C36 C51 120.65(12) . . ?
C23 C36 C51 119.09(12) . . ?
C66 C37 C45 122.15(13) . . ?
C66 C37 H37 118.9 . . ?
C45 C37 H37 118.9 . . ?
C32 C38 C34 119.17(12) . . ?
C32 C38 C42 117.64(12) . . ?
C34 C38 C42 122.92(12) . . ?
C46 C39 C61 113.41(12) . . ?
C46 C39 C70 111.21(11) . . ?
C61 C39 C70 108.42(12) . . ?
C46 C39 H39 107.9 . . ?
C61 C39 H39 107.9 . . ?
C70 C39 H39 107.9 . . ?
C74 C40 C23 113.47(11) . . ?
C74 C40 C65 110.09(12) . . ?
C23 C40 C65 111.45(11) . . ?
C74 C40 H40 107.2 . . ?
C23 C40 H40 107.2 . . ?
C65 C40 H40 107.2 . . ?
C49 C41 C13 120.54(13) . . ?
C49 C41 H41 119.7 . . ?
C13 C41 H41 119.7 . . ?
C38 C42 C53 112.98(12) . . ?
C38 C42 C78 108.48(11) . . ?
C53 C42 C78 110.68(12) . . ?
C38 C42 H42 108.2 . . ?
C53 C42 H42 108.2 . . ?
C78 C42 H42 108.2 . . ?
C26 C43 C34 118.25(12) . . ?
C26 C43 C48 119.75(12) . . ?
C34 C43 C48 121.86(12) . . ?
C16 C44 C54 115.72(13) . . ?
C16 C44 C68 118.23(12) . . ?
C54 C44 C68 126.04(13) . . ?
C37 C45 C36 119.27(13) . . ?
C37 C45 C76 117.76(12) . . ?
C36 C45 C76 122.97(12) . . ?
C56 C46 C19 118.38(12) . . ?
C56 C46 C39 119.29(12) . . ?
C19 C46 C39 122.24(12) . . ?
C15 C47 C24 120.76(13) . . ?
C15 C47 H47 119.6 . . ?
C24 C47 H47 119.6 . . ?
C43 C48 C62 114.03(12) . . ?
C43 C48 C58 110.63(11) . . ?
C62 C48 C58 107.83(12) . . ?
C43 C48 H48 108.1 . . ?
C62 C48 H48 108.1 . . ?
C58 C48 H48 108.1 . . ?
C63 C49 C41 119.29(13) . . ?
C63 C49 H49 120.4 . . ?
C41 C49 H49 120.4 . . ?
C77 C50 C35 121.88(13) . . ?
C77 C50 H50 119.1 . . ?
C35 C50 H50 119.1 . . ?
C17 C51 C25 119.00(12) . . ?
C17 C51 C36 114.56(11) . . ?
C25 C51 C36 126.17(12) . . ?
C29 C52 C54 120.97(13) . . ?
C29 C52 H52 119.5 . . ?
C54 C52 H52 119.5 . . ?
C42 C53 H53A 109.5 . . ?
C42 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C42 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 C44 120.83(13) . . ?
C52 C54 H54 119.6 . . ?
C44 C54 H54 119.6 . . ?
C60 C55 H55A 109.5 . . ?
C60 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C60 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C46 C56 C77 122.69(13) . . ?
C46 C56 H56 118.7 . . ?
C77 C56 H56 118.7 . . ?
C28 C57 H57A 109.5 . . ?
C28 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C28 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C48 C58 H58A 109.5 . . ?
C48 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C48 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C66 C59 C23 122.36(13) . . ?
C66 C59 H59 118.8 . . ?
C23 C59 H59 118.8 . . ?
C8 C60 C85 111.31(12) . . ?
C8 C60 C55 113.34(12) . . ?
C85 C60 C55 109.38(13) . . ?
C8 C60 H60 107.5 . . ?
C85 C60 H60 107.5 . . ?
C55 C60 H60 107.5 . . ?
C39 C61 H61A 109.5 . . ?
C39 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C39 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C48 C62 H62A 109.5 . . ?
C48 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C48 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C49 C63 C31 121.75(12) . . ?
C49 C63 H63 119.1 . . ?
C31 C63 H63 119.1 . . ?
C10 C64 H64A 109.5 . . ?
C10 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C10 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C40 C65 H65A 109.5 . . ?
C40 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C40 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C37 C66 C59 117.90(12) . . ?
C37 C66 C75 121.68(13) . . ?
C59 C66 C75 120.34(13) . . ?
C18 C67 H67A 109.5 . . ?
C18 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C18 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C15 C68 C82 111.46(12) . . ?
C15 C68 C44 107.46(11) . . ?
C82 C68 C44 111.11(12) . . ?
C15 C68 C80 108.39(12) . . ?
C82 C68 C80 109.62(12) . . ?
C44 C68 C80 108.71(12) . . ?
C76 C69 H69A 109.5 . . ?
C76 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C76 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C39 C70 H70A 109.5 . . ?
C39 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C39 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C28 C71 H71A 109.5 . . ?
C28 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C28 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C10 C72 H72A 109.5 . . ?
C10 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C10 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C18 C73 H73A 109.5 . . ?
C18 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C18 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C40 C74 H74A 109.5 . . ?
C40 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C40 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C66 C75 C86 110.06(12) . . ?
C66 C75 C87 113.15(13) . . ?
C86 C75 C87 110.73(14) . . ?
C66 C75 H75 107.6 . . ?
C86 C75 H75 107.6 . . ?
C87 C75 H75 107.6 . . ?
C45 C76 C84 111.16(12) . . ?
C45 C76 C69 110.64(12) . . ?
C84 C76 C69 111.19(12) . . ?
C45 C76 H76 107.9 . . ?
C84 C76 H76 107.9 . . ?
C69 C76 H76 107.9 . . ?
C50 C77 C56 118.17(13) . . ?
C50 C77 C88 121.75(13) . . ?
C56 C77 C88 120.08(13) . . ?
C42 C78 H78A 109.5 . . ?
C42 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C42 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C30 C79 H79A 109.5 . . ?
C30 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C30 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C68 C80 H80A 109.5 . . ?
C68 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C68 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C30 C81 H81A 109.5 . . ?
C30 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C30 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C68 C82 H82A 109.5 . . ?
C68 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C68 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C300 B1 Br2 111.1(4) . . ?
C301 B1 Br1 113.89(13) . . ?
C300 B1 Ge1 109.6(3) . . ?
C301 B1 Ge1 118.79(12) . . ?
Br2 B1 Ge1 112.73(8) . . ?
Br1 B1 Ge1 100.66(7) . . ?
C300 B1 Ge2 112.0(3) . . ?
C301 B1 Ge2 117.97(13) . . ?
Br2 B1 Ge2 110.90(8) . . ?
Br1 B1 Ge2 102.76(7) . . ?
Ge1 B1 Ge2 100.03(6) . . ?
C76 C84 H84A 109.5 . . ?
C76 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C76 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C60 C85 H85A 109.5 . . ?
C60 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C60 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C75 C86 H86A 109.5 . . ?
C75 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C75 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C75 C87 H87A 109.5 . . ?
C75 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C75 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C77 C88 C90 111.32(14) . . ?
C77 C88 C89 110.72(14) . . ?
C90 C88 C89 110.97(16) . . ?
C77 C88 H88 107.9 . . ?
C90 C88 H88 107.9 . . ?
C89 C88 H88 107.9 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?

_refine_diff_density_max         0.458
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.055


