# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_KHU-6G_a
_database_code_depnum_ccdc_archive 'CCDC 2326339'
loop_
_audit_author_name
_audit_author_address
'Ji-Eun Lee'
;Instrumental Analysis Center of Gyeongsang National University
South Korea
;
_audit_update_record             
;
2024-01-18 deposited with the CCDC.	2024-02-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H45 B Ge O2'
_chemical_formula_weight         761.26

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'
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'
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'

_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                   9.6818(3)
_cell_length_b                   13.8617(4)
_cell_length_c                   14.9707(4)
_cell_angle_alpha                87.307(2)
_cell_angle_beta                 82.169(2)
_cell_angle_gamma                86.075(2)
_cell_volume                     1984.31(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    98(2)
_cell_measurement_reflns_used    9806
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.50

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_F_000             796
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.116
_exptl_absorpt_coefficient_mu    0.812
_shelx_estimated_absorpt_T_min   0.837
_shelx_estimated_absorpt_T_max   0.912
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6877
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SHELXL-2014/7 (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      98(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'turbo xray'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53904
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.474
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9122
_reflns_number_gt                8145
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0298P)²+1.1881P] 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         9122
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0717
_refine_ls_wR_factor_gt          0.0694
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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
Ge1 Ge 0.31468(2) 0.31407(2) 0.03905(2) 0.01137(5) Uani 1 1 d . . . . .
B1 B 0.47296(18) 0.71186(12) 0.51635(10) 0.0124(3) Uani 1 1 d . . . . .
O1 O 0.23926(11) 0.66025(7) 0.64753(6) 0.0145(2) Uani 1 1 d . . . . .
O2 O 0.50131(11) 0.60084(7) 0.35643(6) 0.0137(2) Uani 1 1 d . . . . .
C1 C 0.31177(16) 0.73971(10) 0.65994(9) 0.0133(3) Uani 1 1 d . . . . .
C2 C 0.26339(16) 0.78667(11) 0.73979(9) 0.0158(3) Uani 1 1 d . . . . .
H2A H 0.1879 0.7629 0.7802 0.019 Uiso 1 1 calc R U . . .
C3 C 0.32620(16) 0.86763(11) 0.75929(10) 0.0164(3) Uani 1 1 d . . . . .
H3A H 0.2943 0.8985 0.8143 0.020 Uiso 1 1 calc R U . . .
C4 C 0.43620(16) 0.90609(11) 0.70045(9) 0.0140(3) Uani 1 1 d . . . . .
C5 C 0.48195(16) 0.85701(11) 0.62240(9) 0.0137(3) Uani 1 1 d . . . . .
H5A H 0.5562 0.8819 0.5816 0.016 Uiso 1 1 calc R U . . .
C6 C 0.42403(15) 0.77188(10) 0.60024(9) 0.0128(3) Uani 1 1 d . . . . .
C7 C 0.60258(16) 0.71569(10) 0.44523(9) 0.0121(3) Uani 1 1 d . . . . .
C8 C 0.72361(15) 0.76558(10) 0.45071(9) 0.0124(3) Uani 1 1 d . . . . .
H8A H 0.7252 0.8034 0.5018 0.015 Uiso 1 1 calc R U . . .
C9 C 0.83971(16) 0.76235(10) 0.38581(10) 0.0136(3) Uani 1 1 d . . . . .
C10 C 0.83240(16) 0.70852(11) 0.30917(10) 0.0153(3) Uani 1 1 d . . . . .
H10A H 0.9088 0.7072 0.2620 0.018 Uiso 1 1 calc R U . . .
C11 C 0.71800(16) 0.65792(11) 0.30069(9) 0.0151(3) Uani 1 1 d . . . . .
H11A H 0.7155 0.6222 0.2484 0.018 Uiso 1 1 calc R U . . .
C12 C 0.60592(16) 0.65964(10) 0.36959(9) 0.0126(3) Uani 1 1 d . . . . .
C13 C 0.37652(15) 0.63383(10) 0.50294(9) 0.0119(3) Uani 1 1 d . . . . .
C14 C 0.26622(16) 0.61077(10) 0.56902(9) 0.0125(3) Uani 1 1 d . . . . .
C15 C 0.17935(16) 0.53802(11) 0.55933(9) 0.0142(3) Uani 1 1 d . . . . .
H15A H 0.1079 0.5211 0.6063 0.017 Uiso 1 1 calc R U . . .
C16 C 0.20007(16) 0.49036(10) 0.47846(9) 0.0137(3) Uani 1 1 d . . . . .
H16A H 0.1403 0.4406 0.4710 0.016 Uiso 1 1 calc R U . . .
C17 C 0.30423(16) 0.51186(10) 0.40767(9) 0.0125(3) Uani 1 1 d . . . . .
C18 C 0.39406(15) 0.58234(10) 0.42322(9) 0.0121(3) Uani 1 1 d . . . . .
C19 C 0.50028(17) 0.99771(11) 0.72499(10) 0.0163(3) Uani 1 1 d . . . . .
C20 C 0.5670(2) 0.97692(12) 0.81178(12) 0.0264(4) Uani 1 1 d . . . . .
H20A H 0.4963 0.9546 0.8601 0.040 Uiso 1 1 calc R U . . .
H20B H 0.6431 0.9267 0.8012 0.040 Uiso 1 1 calc R U . . .
H20C H 0.6041 1.0362 0.8294 0.040 Uiso 1 1 calc R U . . .
C21 C 0.38565(18) 1.07914(11) 0.74112(11) 0.0202(3) Uani 1 1 d . . . . .
H21A H 0.3130 1.0584 0.7889 0.030 Uiso 1 1 calc R U . . .
H21B H 0.4260 1.1369 0.7594 0.030 Uiso 1 1 calc R U . . .
H21C H 0.3446 1.0943 0.6854 0.030 Uiso 1 1 calc R U . . .
C22 C 0.6114(2) 1.03241(13) 0.65037(12) 0.0301(4) Uani 1 1 d . . . . .
H22A H 0.6860 0.9813 0.6389 0.045 Uiso 1 1 calc R U . . .
H22B H 0.5691 1.0478 0.5952 0.045 Uiso 1 1 calc R U . . .
H22C H 0.6505 1.0904 0.6692 0.045 Uiso 1 1 calc R U . . .
C23 C 0.97209(16) 0.81403(11) 0.39354(10) 0.0172(3) Uani 1 1 d . . . . .
C24 C 0.96732(19) 0.85920(15) 0.48505(12) 0.0327(4) Uani 1 1 d . . . . .
H24A H 1.0539 0.8914 0.4869 0.049 Uiso 1 1 calc R U . . .
H24B H 0.8875 0.9067 0.4940 0.049 Uiso 1 1 calc R U . . .
H24C H 0.9576 0.8085 0.5330 0.049 Uiso 1 1 calc R U . . .
C25 C 1.09879(17) 0.74118(13) 0.38138(12) 0.0238(4) Uani 1 1 d . . . . .
H25A H 1.1040 0.7112 0.3229 0.036 Uiso 1 1 calc R U . . .
H25B H 1.1841 0.7747 0.3836 0.036 Uiso 1 1 calc R U . . .
H25C H 1.0893 0.6911 0.4298 0.036 Uiso 1 1 calc R U . . .
C26 C 0.99037(19) 0.89422(13) 0.31916(13) 0.0291(4) Uani 1 1 d . . . . .
H26A H 0.9936 0.8660 0.2600 0.044 Uiso 1 1 calc R U . . .
H26B H 0.9116 0.9426 0.3281 0.044 Uiso 1 1 calc R U . . .
H26C H 1.0776 0.9252 0.3219 0.044 Uiso 1 1 calc R U . . .
C27 C 0.31353(15) 0.46333(10) 0.32033(9) 0.0125(3) Uani 1 1 d . . . . .
C28 C 0.29775(17) 0.36446(11) 0.31796(10) 0.0157(3) Uani 1 1 d . . . . .
H28A H 0.2857 0.3267 0.3728 0.019 Uiso 1 1 calc R U . . .
C29 C 0.29943(17) 0.32020(11) 0.23627(10) 0.0160(3) Uani 1 1 d . . . . .
H29A H 0.2906 0.2524 0.2362 0.019 Uiso 1 1 calc R U . . .
C30 C 0.31383(15) 0.37344(11) 0.15449(9) 0.0127(3) Uani 1 1 d . . . . .
C31 C 0.33004(16) 0.47234(11) 0.15743(9) 0.0136(3) Uani 1 1 d . . . . .
H31A H 0.3403 0.5104 0.1027 0.016 Uiso 1 1 calc R U . . .
C32 C 0.33148(16) 0.51636(10) 0.23864(9) 0.0138(3) Uani 1 1 d . . . . .
H32A H 0.3449 0.5836 0.2385 0.017 Uiso 1 1 calc R U . . .
C33 C 0.22254(16) 0.19300(10) 0.05679(9) 0.0140(3) Uani 1 1 d . . . . .
C34 C 0.10698(17) 0.18152(11) 0.12213(10) 0.0184(3) Uani 1 1 d . . . . .
H34A H 0.0698 0.2347 0.1575 0.022 Uiso 1 1 calc R U . . .
C35 C 0.04546(17) 0.09363(12) 0.13619(11) 0.0219(3) Uani 1 1 d . . . . .
H35A H -0.0324 0.0868 0.1815 0.026 Uiso 1 1 calc R U . . .
C36 C 0.09731(18) 0.01605(12) 0.08439(11) 0.0215(3) Uani 1 1 d . . . . .
H36A H 0.0548 -0.0440 0.0937 0.026 Uiso 1 1 calc R U . . .
C37 C 0.21142(19) 0.02607(12) 0.01887(11) 0.0229(4) Uani 1 1 d . . . . .
H37A H 0.2472 -0.0271 -0.0170 0.028 Uiso 1 1 calc R U . . .
C38 C 0.27346(18) 0.11372(11) 0.00558(10) 0.0192(3) Uani 1 1 d . . . . .
H38A H 0.3521 0.1198 -0.0393 0.023 Uiso 1 1 calc R U . . .
C39 C 0.22203(16) 0.40047(10) -0.04343(9) 0.0137(3) Uani 1 1 d . . . . .
C40 C 0.08681(17) 0.38530(12) -0.05974(10) 0.0178(3) Uani 1 1 d . . . . .
H40A H 0.0403 0.3319 -0.0306 0.021 Uiso 1 1 calc R U . . .
C41 C 0.01943(18) 0.44711(13) -0.11785(11) 0.0230(4) Uani 1 1 d . . . . .
H41A H -0.0728 0.4361 -0.1280 0.028 Uiso 1 1 calc R U . . .
C42 C 0.08611(19) 0.52454(12) -0.16091(10) 0.0238(4) Uani 1 1 d . . . . .
H42A H 0.0399 0.5668 -0.2008 0.029 Uiso 1 1 calc R U . . .
C43 C 0.22026(19) 0.54063(11) -0.14598(10) 0.0226(4) Uani 1 1 d . . . . .
H43A H 0.2664 0.5938 -0.1758 0.027 Uiso 1 1 calc R U . . .
C44 C 0.28771(18) 0.47908(11) -0.08743(10) 0.0180(3) Uani 1 1 d . . . . .
H44A H 0.3798 0.4908 -0.0773 0.022 Uiso 1 1 calc R U . . .
C45 C 0.50677(16) 0.28548(10) -0.01448(9) 0.0135(3) Uani 1 1 d . . . . .
C46 C 0.53992(17) 0.26881(11) -0.10647(10) 0.0171(3) Uani 1 1 d . . . . .
H46A H 0.4681 0.2747 -0.1442 0.021 Uiso 1 1 calc R U . . .
C47 C 0.67597(18) 0.24380(11) -0.14350(11) 0.0211(3) Uani 1 1 d . . . . .
H47A H 0.6967 0.2314 -0.2059 0.025 Uiso 1 1 calc R U . . .
C48 C 0.78184(18) 0.23692(11) -0.08942(11) 0.0224(4) Uani 1 1 d . . . . .
H48A H 0.8754 0.2209 -0.1150 0.027 Uiso 1 1 calc R U . . .
C49 C 0.61441(17) 0.27686(11) 0.03897(10) 0.0186(3) Uani 1 1 d . . . . .
H49A H 0.5938 0.2872 0.1018 0.022 Uiso 1 1 calc R U . . .
C50 C 0.75123(18) 0.25339(12) 0.00183(11) 0.0230(4) Uani 1 1 d . . . . .
H50A H 0.8237 0.2486 0.0390 0.028 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
Ge1 C39 1.9440(15) . ?
Ge1 C45 1.9444(15) . ?
Ge1 C33 1.9446(15) . ?
Ge1 C30 1.9475(13) . ?
B1 C13 1.514(2) . ?
B1 C7 1.533(2) . ?
B1 C6 1.541(2) . ?
O1 C14 1.3739(16) . ?
O1 C1 1.3788(17) . ?
O2 C18 1.3687(17) . ?
O2 C12 1.3826(17) . ?
C1 C6 1.394(2) . ?
C1 C2 1.3968(19) . ?
C2 C3 1.374(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.404(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.3844(19) . ?
C4 C19 1.532(2) . ?
C5 C6 1.413(2) . ?
C5 H5A 0.9500 . ?
C7 C12 1.3986(19) . ?
C7 C8 1.414(2) . ?
C8 C9 1.382(2) . ?
C8 H8A 0.9500 . ?
C9 C10 1.410(2) . ?
C9 C23 1.531(2) . ?
C10 C11 1.374(2) . ?
C10 H10A 0.9500 . ?
C11 C12 1.391(2) . ?
C11 H11A 0.9500 . ?
C13 C14 1.397(2) . ?
C13 C18 1.4038(18) . ?
C14 C15 1.382(2) . ?
C15 C16 1.3904(19) . ?
C15 H15A 0.9500 . ?
C16 C17 1.396(2) . ?
C16 H16A 0.9500 . ?
C17 C18 1.399(2) . ?
C17 C27 1.4875(18) . ?
C19 C22 1.526(2) . ?
C19 C21 1.531(2) . ?
C19 C20 1.535(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.527(2) . ?
C23 C25 1.531(2) . ?
C23 C26 1.537(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.392(2) . ?
C27 C32 1.393(2) . ?
C28 C29 1.3914(19) . ?
C28 H28A 0.9500 . ?
C29 C30 1.395(2) . ?
C29 H29A 0.9500 . ?
C30 C31 1.394(2) . ?
C31 C32 1.3877(19) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C38 1.393(2) . ?
C33 C34 1.395(2) . ?
C34 C35 1.387(2) . ?
C34 H34A 0.9500 . ?
C35 C36 1.381(2) . ?
C35 H35A 0.9500 . ?
C36 C37 1.384(2) . ?
C36 H36A 0.9500 . ?
C37 C38 1.386(2) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C44 1.392(2) . ?
C39 C40 1.395(2) . ?
C40 C41 1.387(2) . ?
C40 H40A 0.9500 . ?
C41 C42 1.379(3) . ?
C41 H41A 0.9500 . ?
C42 C43 1.382(3) . ?
C42 H42A 0.9500 . ?
C43 C44 1.390(2) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C49 1.393(2) . ?
C45 C46 1.3973(19) . ?
C46 C47 1.385(2) . ?
C46 H46A 0.9500 . ?
C47 C48 1.386(2) . ?
C47 H47A 0.9500 . ?
C48 C50 1.384(2) . ?
C48 H48A 0.9500 . ?
C49 C50 1.388(2) . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9500 . ?

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
C39 Ge1 C45 108.73(6) . . ?
C39 Ge1 C33 109.76(6) . . ?
C45 Ge1 C33 108.07(6) . . ?
C39 Ge1 C30 110.93(6) . . ?
C45 Ge1 C30 109.21(6) . . ?
C33 Ge1 C30 110.08(6) . . ?
C13 B1 C7 114.35(12) . . ?
C13 B1 C6 113.92(13) . . ?
C7 B1 C6 131.72(14) . . ?
C14 O1 C1 121.03(11) . . ?
C18 O2 C12 121.67(11) . . ?
O1 C1 C6 124.59(12) . . ?
O1 C1 C2 113.77(13) . . ?
C6 C1 C2 121.64(14) . . ?
C3 C2 C1 119.27(14) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C2 C3 C4 122.02(13) . . ?
C2 C3 H3A 119.0 . . ?
C4 C3 H3A 119.0 . . ?
C5 C4 C3 116.94(13) . . ?
C5 C4 C19 123.39(14) . . ?
C3 C4 C19 119.67(12) . . ?
C4 C5 C6 123.43(14) . . ?
C4 C5 H5A 118.3 . . ?
C6 C5 H5A 118.3 . . ?
C1 C6 C5 116.62(12) . . ?
C1 C6 B1 117.25(13) . . ?
C5 C6 B1 126.13(13) . . ?
C12 C7 C8 116.19(13) . . ?
C12 C7 B1 117.08(13) . . ?
C8 C7 B1 126.61(12) . . ?
C9 C8 C7 123.61(13) . . ?
C9 C8 H8A 118.2 . . ?
C7 C8 H8A 118.2 . . ?
C8 C9 C10 116.91(14) . . ?
C8 C9 C23 123.34(13) . . ?
C10 C9 C23 119.75(13) . . ?
C11 C10 C9 121.90(13) . . ?
C11 C10 H10A 119.0 . . ?
C9 C10 H10A 119.0 . . ?
C10 C11 C12 119.23(13) . . ?
C10 C11 H11A 120.4 . . ?
C12 C11 H11A 120.4 . . ?
O2 C12 C11 114.00(12) . . ?
O2 C12 C7 124.01(13) . . ?
C11 C12 C7 121.99(14) . . ?
C14 C13 C18 117.46(13) . . ?
C14 C13 B1 121.34(12) . . ?
C18 C13 B1 121.19(13) . . ?
O1 C14 C15 116.74(13) . . ?
O1 C14 C13 120.92(13) . . ?
C15 C14 C13 122.34(13) . . ?
C14 C15 C16 117.73(13) . . ?
C14 C15 H15A 121.1 . . ?
C16 C15 H15A 121.1 . . ?
C15 C16 C17 123.37(14) . . ?
C15 C16 H16A 118.3 . . ?
C17 C16 H16A 118.3 . . ?
C16 C17 C18 116.37(12) . . ?
C16 C17 C27 120.50(13) . . ?
C18 C17 C27 123.10(13) . . ?
O2 C18 C17 117.25(12) . . ?
O2 C18 C13 120.18(13) . . ?
C17 C18 C13 122.56(13) . . ?
C22 C19 C21 108.04(14) . . ?
C22 C19 C4 112.19(12) . . ?
C21 C19 C4 109.53(13) . . ?
C22 C19 C20 108.89(15) . . ?
C21 C19 C20 109.02(12) . . ?
C4 C19 C20 109.13(13) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C9 112.35(13) . . ?
C24 C23 C25 108.01(14) . . ?
C9 C23 C25 109.31(13) . . ?
C24 C23 C26 108.76(14) . . ?
C9 C23 C26 109.29(13) . . ?
C25 C23 C26 109.06(13) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 118.06(13) . . ?
C28 C27 C17 120.96(13) . . ?
C32 C27 C17 120.90(13) . . ?
C29 C28 C27 120.81(13) . . ?
C29 C28 H28A 119.6 . . ?
C27 C28 H28A 119.6 . . ?
C28 C29 C30 121.31(13) . . ?
C28 C29 H29A 119.3 . . ?
C30 C29 H29A 119.3 . . ?
C31 C30 C29 117.50(13) . . ?
C31 C30 Ge1 120.09(11) . . ?
C29 C30 Ge1 122.40(11) . . ?
C32 C31 C30 121.33(13) . . ?
C32 C31 H31A 119.3 . . ?
C30 C31 H31A 119.3 . . ?
C31 C32 C27 120.95(13) . . ?
C31 C32 H32A 119.5 . . ?
C27 C32 H32A 119.5 . . ?
C38 C33 C34 117.93(14) . . ?
C38 C33 Ge1 120.36(12) . . ?
C34 C33 Ge1 121.68(11) . . ?
C35 C34 C33 121.01(14) . . ?
C35 C34 H34A 119.5 . . ?
C33 C34 H34A 119.5 . . ?
C36 C35 C34 120.10(15) . . ?
C36 C35 H35A 119.9 . . ?
C34 C35 H35A 119.9 . . ?
C35 C36 C37 119.80(15) . . ?
C35 C36 H36A 120.1 . . ?
C37 C36 H36A 120.1 . . ?
C36 C37 C38 119.95(15) . . ?
C36 C37 H37A 120.0 . . ?
C38 C37 H37A 120.0 . . ?
C37 C38 C33 121.21(15) . . ?
C37 C38 H38A 119.4 . . ?
C33 C38 H38A 119.4 . . ?
C44 C39 C40 118.16(14) . . ?
C44 C39 Ge1 121.31(12) . . ?
C40 C39 Ge1 120.53(11) . . ?
C41 C40 C39 120.91(15) . . ?
C41 C40 H40A 119.5 . . ?
C39 C40 H40A 119.5 . . ?
C42 C41 C40 120.13(16) . . ?
C42 C41 H41A 119.9 . . ?
C40 C41 H41A 119.9 . . ?
C41 C42 C43 119.88(15) . . ?
C41 C42 H42A 120.1 . . ?
C43 C42 H42A 120.1 . . ?
C42 C43 C44 120.09(16) . . ?
C42 C43 H43A 120.0 . . ?
C44 C43 H43A 120.0 . . ?
C43 C44 C39 120.82(16) . . ?
C43 C44 H44A 119.6 . . ?
C39 C44 H44A 119.6 . . ?
C49 C45 C46 118.21(14) . . ?
C49 C45 Ge1 120.60(11) . . ?
C46 C45 Ge1 121.12(12) . . ?
C47 C46 C45 120.93(15) . . ?
C47 C46 H46A 119.5 . . ?
C45 C46 H46A 119.5 . . ?
C46 C47 C48 119.96(14) . . ?
C46 C47 H47A 120.0 . . ?
C48 C47 H47A 120.0 . . ?
C50 C48 C47 119.99(15) . . ?
C50 C48 H48A 120.0 . . ?
C47 C48 H48A 120.0 . . ?
C50 C49 C45 121.02(14) . . ?
C50 C49 H49A 119.5 . . ?
C45 C49 H49A 119.5 . . ?
C48 C50 C49 119.88(16) . . ?
C48 C50 H50A 120.1 . . ?
C49 C50 H50A 120.1 . . ?

_refine_diff_density_max         0.457
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.057



####################################################################### 
# 
# 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_KHU-5G
_database_code_depnum_ccdc_archive 'CCDC 2326342'
loop_
_audit_author_name
_audit_author_address
'Ji-Eun Lee'
;Instrumental Analysis Center of Gyeongsang National University
South Korea
;
_audit_update_record             
;
2024-01-18 deposited with the CCDC.	2024-02-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H45 B Ge O2'
_chemical_formula_weight         761.26

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'
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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   7.3514(7)
_cell_length_b                   17.756(2)
_cell_length_c                   15.1936(16)
_cell_angle_alpha                90
_cell_angle_beta                 97.767(4)
_cell_angle_gamma                90
_cell_volume                     1965.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7969
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      23.70

_exptl_crystal_description       Needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_F_000             796
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.037
_exptl_absorpt_coefficient_mu    0.820
_shelx_estimated_absorpt_T_min   0.756
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6716
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SHELXL-2014/7 (Sheldrick, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(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            35014
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.353
_diffrn_reflns_theta_max         27.554
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8895
_reflns_number_gt                7182
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.998

_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component perfect inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0577P)²] 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_abs_structure_details 
; 
 Refined as a perfect inversion twin. 
;
_refine_ls_abs_structure_Flack   0.5
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8895
_refine_ls_number_parameters     493
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1126
_refine_ls_wR_factor_gt          0.1041
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_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
Ge1 Ge -0.93746(6) 0.49006(3) -0.40166(3) 0.02110(14) Uani 1 1 d . . . . .
O1 O 0.0760(5) 0.6388(2) -0.0059(3) 0.0288(9) Uani 1 1 d . . . . .
O2 O 0.0532(5) 0.3684(2) 0.0034(3) 0.0282(9) Uani 1 1 d . . . . .
B1 B 0.2685(7) 0.5023(3) 0.0560(3) 0.0213(13) Uani 1 1 d . . . . .
C1 C 0.3511(8) 0.5808(3) 0.0775(4) 0.0229(13) Uani 1 1 d . . . . .
C2 C 0.5198(8) 0.5985(3) 0.1298(4) 0.0242(13) Uani 1 1 d . . . . .
H2A H 0.5947 0.5576 0.1532 0.029 Uiso 1 1 calc R U . . .
C3 C 0.5839(8) 0.6704(3) 0.1493(4) 0.0252(14) Uani 1 1 d . . . . .
C4 C 0.4701(8) 0.7298(3) 0.1155(4) 0.0250(13) Uani 1 1 d . . . . .
H4A H 0.5093 0.7802 0.1274 0.030 Uiso 1 1 calc R U . . .
C5 C 0.3032(8) 0.7168(3) 0.0655(4) 0.0281(14) Uani 1 1 d . . . . .
H5A H 0.2271 0.7579 0.0441 0.034 Uiso 1 1 calc R U . . .
C6 C 0.2459(8) 0.6434(3) 0.0464(4) 0.0237(13) Uani 1 1 d . . . . .
C7 C 0.7674(8) 0.6864(3) 0.2064(4) 0.0276(15) Uani 1 1 d . . . . .
C8 C 0.8895(11) 0.6192(4) 0.2161(6) 0.071(3) Uani 1 1 d . . . . .
H8A H 0.9189 0.6042 0.1576 0.106 Uiso 1 1 calc R U . . .
H8B H 0.8269 0.5777 0.2421 0.106 Uiso 1 1 calc R U . . .
H8C H 1.0030 0.6316 0.2549 0.106 Uiso 1 1 calc R U . . .
C9 C 0.7300(11) 0.7144(8) 0.2946(5) 0.108(5) Uani 1 1 d . . . . .
H9A H 0.6445 0.7570 0.2862 0.162 Uiso 1 1 calc R U . . .
H9B H 0.8452 0.7308 0.3294 0.162 Uiso 1 1 calc R U . . .
H9C H 0.6756 0.6739 0.3263 0.162 Uiso 1 1 calc R U . . .
C10 C 0.8713(12) 0.7460(5) 0.1620(7) 0.090(4) Uani 1 1 d . . . . .
H10A H 0.7916 0.7897 0.1472 0.135 Uiso 1 1 calc R U . . .
H10B H 0.9094 0.7253 0.1075 0.135 Uiso 1 1 calc R U . . .
H10C H 0.9800 0.7615 0.2025 0.135 Uiso 1 1 calc R U . . .
C11 C 0.3391(8) 0.4223(3) 0.0799(3) 0.0210(13) Uani 1 1 d . . . . .
C12 C 0.2240(8) 0.3616(3) 0.0527(4) 0.0254(14) Uani 1 1 d . . . . .
C13 C 0.2744(8) 0.2875(3) 0.0725(4) 0.0319(15) Uani 1 1 d . . . . .
H13A H 0.1949 0.2474 0.0511 0.038 Uiso 1 1 calc R U . . .
C14 C 0.4390(8) 0.2726(3) 0.1229(4) 0.0289(14) Uani 1 1 d . . . . .
H14A H 0.4703 0.2218 0.1377 0.035 Uiso 1 1 calc R U . . .
C15 C 0.5634(8) 0.3301(3) 0.1534(4) 0.0241(13) Uani 1 1 d . . . . .
C16 C 0.5116(9) 0.4031(3) 0.1295(4) 0.0248(13) Uani 1 1 d . . . . .
H16A H 0.5958 0.4426 0.1473 0.030 Uiso 1 1 calc R U . . .
C17 C 0.7408(8) 0.3112(3) 0.2128(4) 0.0253(14) Uani 1 1 d . . . . .
C18 C 0.8629(9) 0.3806(4) 0.2361(5) 0.0434(18) Uani 1 1 d . . . . .
H18A H 0.9784 0.3649 0.2712 0.065 Uiso 1 1 calc R U . . .
H18B H 0.7992 0.4162 0.2706 0.065 Uiso 1 1 calc R U . . .
H18C H 0.8891 0.4050 0.1813 0.065 Uiso 1 1 calc R U . . .
C19 C 0.8536(9) 0.2535(4) 0.1662(4) 0.0352(16) Uani 1 1 d . . . . .
H19A H 0.9693 0.2429 0.2042 0.053 Uiso 1 1 calc R U . . .
H19B H 0.8798 0.2743 0.1095 0.053 Uiso 1 1 calc R U . . .
H19C H 0.7831 0.2068 0.1554 0.053 Uiso 1 1 calc R U . . .
C20 C 0.6918(10) 0.2766(4) 0.3001(4) 0.0416(17) Uani 1 1 d . . . . .
H20A H 0.8045 0.2680 0.3412 0.062 Uiso 1 1 calc R U . . .
H20B H 0.6280 0.2286 0.2870 0.062 Uiso 1 1 calc R U . . .
H20C H 0.6117 0.3112 0.3272 0.062 Uiso 1 1 calc R U . . .
C21 C 0.0798(6) 0.5036(3) 0.0020(3) 0.0191(11) Uani 1 1 d . . . . .
C22 C -0.0033(8) 0.5710(3) -0.0281(3) 0.0221(12) Uani 1 1 d . . . . .
C23 C -0.1726(7) 0.5738(3) -0.0819(3) 0.0248(12) Uani 1 1 d . . . . .
H23A H -0.2245 0.6207 -0.1023 0.030 Uiso 1 1 calc R U . . .
C24 C -0.2646(6) 0.5064(3) -0.1053(3) 0.0211(11) Uani 1 1 d . . . . .
C25 C -0.1879(7) 0.4378(3) -0.0749(3) 0.0216(12) Uani 1 1 d . . . . .
H25A H -0.2512 0.3920 -0.0897 0.026 Uiso 1 1 calc R U . . .
C26 C -0.0180(8) 0.4376(3) -0.0229(4) 0.0236(13) Uani 1 1 d . . . . .
C27 C -0.4395(6) 0.5079(2) -0.1684(3) 0.0206(11) Uani 1 1 d . . . . .
C28 C -0.4555(7) 0.5570(3) -0.2415(3) 0.0256(12) Uani 1 1 d . . . . .
H28A H -0.3615 0.5927 -0.2471 0.031 Uiso 1 1 calc R U . . .
C29 C -0.6087(7) 0.5532(3) -0.3055(3) 0.0248(12) Uani 1 1 d . . . . .
H29A H -0.6183 0.5866 -0.3549 0.030 Uiso 1 1 calc R U . . .
C30 C -0.7482(6) 0.5018(3) -0.2989(3) 0.0222(11) Uani 1 1 d . . . . .
C31 C -0.7359(7) 0.4564(3) -0.2247(3) 0.0239(11) Uani 1 1 d . . . . .
H31A H -0.8339 0.4232 -0.2173 0.029 Uiso 1 1 calc R U . . .
C32 C -0.5812(7) 0.4588(3) -0.1603(3) 0.0242(11) Uani 1 1 d . . . . .
H32A H -0.5737 0.4262 -0.1103 0.029 Uiso 1 1 calc R U . . .
C33 C -1.1053(8) 0.5754(3) -0.4167(4) 0.0242(13) Uani 1 1 d . . . . .
C34 C -1.0748(7) 0.6407(3) -0.3716(4) 0.0319(13) Uani 1 1 d . . . . .
H34A H -0.9680 0.6458 -0.3292 0.038 Uiso 1 1 calc R U . . .
C35 C -1.1989(9) 0.7018(3) -0.3862(5) 0.0410(17) Uani 1 1 d . . . . .
H35A H -1.1748 0.7473 -0.3540 0.049 Uiso 1 1 calc R U . . .
C36 C -1.3519(8) 0.6951(3) -0.4462(4) 0.0355(14) Uani 1 1 d . . . . .
H36A H -1.4356 0.7360 -0.4564 0.043 Uiso 1 1 calc R U . . .
C37 C -1.3855(8) 0.6278(3) -0.4928(4) 0.0342(13) Uani 1 1 d . . . . .
H37A H -1.4930 0.6226 -0.5347 0.041 Uiso 1 1 calc R U . . .
C38 C -1.2629(7) 0.5686(3) -0.4783(3) 0.0304(12) Uani 1 1 d . . . . .
H38A H -1.2865 0.5230 -0.5105 0.036 Uiso 1 1 calc R U . . .
C39 C -0.8039(6) 0.4798(3) -0.5030(3) 0.0262(12) Uani 1 1 d . . . . .
C40 C -0.8515(7) 0.5165(3) -0.5824(3) 0.0326(13) Uani 1 1 d . . . . .
H40A H -0.9504 0.5514 -0.5891 0.039 Uiso 1 1 calc R U . . .
C41 C -0.7525(8) 0.5021(5) -0.6539(3) 0.0480(18) Uani 1 1 d . . . . .
H41A H -0.7892 0.5263 -0.7092 0.058 Uiso 1 1 calc R U . . .
C42 C -0.6077(9) 0.4551(3) -0.6463(4) 0.0417(16) Uani 1 1 d . . . . .
H42A H -0.5402 0.4477 -0.6947 0.050 Uiso 1 1 calc R U . . .
C43 C -0.5587(8) 0.4175(3) -0.5660(4) 0.0402(15) Uani 1 1 d . . . . .
H43A H -0.4588 0.3831 -0.5598 0.048 Uiso 1 1 calc R U . . .
C44 C -0.6550(7) 0.4301(3) -0.4956(4) 0.0318(13) Uani 1 1 d . . . . .
H44A H -0.6197 0.4045 -0.4411 0.038 Uiso 1 1 calc R U . . .
C45 C -1.0794(8) 0.3985(3) -0.3925(4) 0.0275(14) Uani 1 1 d . . . . .
C46 C -1.0673(8) 0.3372(3) -0.4471(4) 0.0299(12) Uani 1 1 d . . . . .
H46A H -0.9895 0.3394 -0.4921 0.036 Uiso 1 1 calc R U . . .
C47 C -1.1689(9) 0.2715(3) -0.4368(4) 0.0396(16) Uani 1 1 d . . . . .
H47A H -1.1597 0.2297 -0.4750 0.048 Uiso 1 1 calc R U . . .
C48 C -1.2803(9) 0.2677(3) -0.3725(4) 0.0413(17) Uani 1 1 d . . . . .
H48A H -1.3481 0.2230 -0.3656 0.050 Uiso 1 1 calc R U . . .
C49 C -1.2956(8) 0.3282(3) -0.3170(4) 0.0374(14) Uani 1 1 d . . . . .
H49A H -1.3739 0.3250 -0.2723 0.045 Uiso 1 1 calc R U . . .
C50 C -1.1971(7) 0.3939(3) -0.3263(3) 0.0330(13) Uani 1 1 d . . . . .
H50A H -1.2088 0.4356 -0.2883 0.040 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
Ge1 C39 1.944(5) . ?
Ge1 C45 1.947(6) . ?
Ge1 C33 1.948(6) . ?
Ge1 C30 1.957(4) . ?
O1 C22 1.360(6) . ?
O1 C6 1.390(6) . ?
O2 C26 1.373(6) . ?
O2 C12 1.378(7) . ?
B1 C21 1.514(6) . ?
B1 C11 1.537(8) . ?
B1 C1 1.538(8) . ?
C1 C6 1.400(8) . ?
C1 C2 1.414(8) . ?
C2 C3 1.379(7) . ?
C3 C4 1.401(8) . ?
C3 C7 1.529(8) . ?
C4 C5 1.372(8) . ?
C5 C6 1.388(8) . ?
C7 C8 1.487(10) . ?
C7 C9 1.490(9) . ?
C7 C10 1.516(10) . ?
C11 C12 1.397(8) . ?
C11 C16 1.427(8) . ?
C12 C13 1.389(7) . ?
C13 C14 1.368(8) . ?
C14 C15 1.407(8) . ?
C15 C16 1.385(7) . ?
C15 C17 1.520(8) . ?
C17 C18 1.537(9) . ?
C17 C20 1.548(8) . ?
C17 C19 1.549(8) . ?
C21 C22 1.393(7) . ?
C21 C26 1.400(7) . ?
C22 C23 1.395(7) . ?
C23 C24 1.396(7) . ?
C24 C25 1.394(7) . ?
C24 C27 1.496(6) . ?
C25 C26 1.385(7) . ?
C27 C32 1.376(6) . ?
C27 C28 1.405(6) . ?
C28 C29 1.387(7) . ?
C29 C30 1.387(7) . ?
C30 C31 1.378(6) . ?
C31 C32 1.398(6) . ?
C33 C34 1.351(8) . ?
C33 C38 1.392(7) . ?
C34 C35 1.415(8) . ?
C35 C36 1.354(8) . ?
C36 C37 1.395(8) . ?
C37 C38 1.383(8) . ?
C39 C40 1.374(7) . ?
C39 C44 1.399(7) . ?
C40 C41 1.410(7) . ?
C41 C42 1.345(8) . ?
C42 C43 1.395(8) . ?
C43 C44 1.377(8) . ?
C45 C46 1.379(7) . ?
C45 C50 1.415(8) . ?
C46 C47 1.405(8) . ?
C47 C48 1.360(9) . ?
C48 C49 1.380(8) . ?
C49 C50 1.390(8) . ?

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
C39 Ge1 C45 108.2(3) . . ?
C39 Ge1 C33 111.1(2) . . ?
C45 Ge1 C33 108.7(2) . . ?
C39 Ge1 C30 105.14(18) . . ?
C45 Ge1 C30 111.2(2) . . ?
C33 Ge1 C30 112.5(2) . . ?
C22 O1 C6 121.0(4) . . ?
C26 O2 C12 121.4(4) . . ?
C21 B1 C11 113.4(5) . . ?
C21 B1 C1 114.0(5) . . ?
C11 B1 C1 132.5(4) . . ?
C6 C1 C2 114.6(5) . . ?
C6 C1 B1 117.7(5) . . ?
C2 C1 B1 127.7(5) . . ?
C3 C2 C1 125.1(5) . . ?
C2 C3 C4 116.7(5) . . ?
C2 C3 C7 123.0(5) . . ?
C4 C3 C7 120.3(5) . . ?
C5 C4 C3 121.4(5) . . ?
C4 C5 C6 119.8(5) . . ?
C5 C6 O1 113.5(5) . . ?
C5 C6 C1 122.5(5) . . ?
O1 C6 C1 124.0(5) . . ?
C8 C7 C9 111.2(7) . . ?
C8 C7 C10 105.7(7) . . ?
C9 C7 C10 109.4(8) . . ?
C8 C7 C3 112.4(5) . . ?
C9 C7 C3 108.4(6) . . ?
C10 C7 C3 109.7(5) . . ?
C12 C11 C16 115.5(5) . . ?
C12 C11 B1 118.1(5) . . ?
C16 C11 B1 126.4(5) . . ?
O2 C12 C13 113.4(5) . . ?
O2 C12 C11 124.3(5) . . ?
C13 C12 C11 122.3(5) . . ?
C14 C13 C12 119.6(5) . . ?
C13 C14 C15 122.0(5) . . ?
C16 C15 C14 116.7(5) . . ?
C16 C15 C17 123.0(5) . . ?
C14 C15 C17 120.2(5) . . ?
C15 C16 C11 123.8(5) . . ?
C15 C17 C18 112.8(5) . . ?
C15 C17 C20 108.4(5) . . ?
C18 C17 C20 108.5(5) . . ?
C15 C17 C19 110.1(5) . . ?
C18 C17 C19 107.7(5) . . ?
C20 C17 C19 109.2(5) . . ?
C22 C21 C26 116.4(4) . . ?
C22 C21 B1 121.4(5) . . ?
C26 C21 B1 122.2(4) . . ?
O1 C22 C21 121.7(5) . . ?
O1 C22 C23 115.6(5) . . ?
C21 C22 C23 122.7(5) . . ?
C22 C23 C24 118.8(5) . . ?
C25 C24 C23 120.3(4) . . ?
C25 C24 C27 120.1(4) . . ?
C23 C24 C27 119.6(4) . . ?
C26 C25 C24 119.0(5) . . ?
O2 C26 C25 116.6(5) . . ?
O2 C26 C21 120.5(5) . . ?
C25 C26 C21 122.8(5) . . ?
C32 C27 C28 118.7(4) . . ?
C32 C27 C24 121.8(4) . . ?
C28 C27 C24 119.3(4) . . ?
C29 C28 C27 119.8(5) . . ?
C28 C29 C30 121.3(5) . . ?
C31 C30 C29 118.5(4) . . ?
C31 C30 Ge1 123.4(4) . . ?
C29 C30 Ge1 117.7(3) . . ?
C30 C31 C32 120.8(4) . . ?
C27 C32 C31 120.7(4) . . ?
C34 C33 C38 118.8(5) . . ?
C34 C33 Ge1 123.3(4) . . ?
C38 C33 Ge1 117.9(4) . . ?
C33 C34 C35 121.3(5) . . ?
C36 C35 C34 119.9(6) . . ?
C35 C36 C37 119.4(5) . . ?
C38 C37 C36 120.2(5) . . ?
C37 C38 C33 120.5(5) . . ?
C40 C39 C44 118.3(5) . . ?
C40 C39 Ge1 123.7(4) . . ?
C44 C39 Ge1 118.0(4) . . ?
C39 C40 C41 119.5(5) . . ?
C42 C41 C40 122.1(5) . . ?
C41 C42 C43 118.7(6) . . ?
C44 C43 C42 120.1(6) . . ?
C43 C44 C39 121.3(5) . . ?
C46 C45 C50 118.5(5) . . ?
C46 C45 Ge1 122.5(5) . . ?
C50 C45 Ge1 119.0(4) . . ?
C45 C46 C47 120.7(6) . . ?
C48 C47 C46 120.1(6) . . ?
C47 C48 C49 120.4(6) . . ?
C48 C49 C50 120.4(6) . . ?
C49 C50 C45 119.8(5) . . ?

_refine_diff_density_max         0.710
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.070



