#------------------------------------------------------------------------------
#$Date: 2021-04-08 04:09:29 +0300 (Thu, 08 Apr 2021) $
#$Revision: 263958 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/15/1561550.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1561550
loop_
_publ_author_name
'Wallach, Chistoph'
'Geitner, Felix'
'Fässler, Thomas F'
_publ_section_title
;
 FLP-type Nitrile Activation and Cyclic Ether Ring Opening by Halo-Borane
 Nonagermanide-Cluster Lewis Acid-Base-Pairs
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC00811K
_journal_year                    2021
_chemical_formula_moiety         'C48 H98 B Ge9 K N2 O Si8, 2(C7 H8)'
_chemical_formula_sum            'C62 H114 B Ge9 K N2 O Si8'
_chemical_formula_weight         1831.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-03-31 deposited with the CCDC.	2021-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                92.419(6)
_cell_angle_beta                 107.892(5)
_cell_angle_gamma                102.920(6)
_cell_formula_units_Z            2
_cell_length_a                   16.4024(12)
_cell_length_b                   16.8409(13)
_cell_length_c                   17.5417(10)
_cell_measurement_reflns_used    114860
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.59
_cell_measurement_theta_min      2.58
_cell_volume                     4462.2(6)
_computing_cell_refinement       'STOE X-AREA 1.76'
_computing_data_collection       'STOE X-AREA 1.76'
_computing_data_reduction        'STOE X-AREA 1.76'
_computing_molecular_graphics    'DIAMOND 3.2k'
_computing_structure_refinement  SHELXL-2014/7
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_unetI/netI     0.1019
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            96277
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.650
_diffrn_source                   'Genix 3D HF Mo'
_exptl_absorpt_coefficient_mu    3.174
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'STOE X-AREA 1.76'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       block
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         17531
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0328P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                10345
_reflns_number_total             17531
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc00811k2.cif
_cod_data_source_block           FSG-1167
_cod_database_code               1561550
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.23359(4) 0.77039(4) 0.89193(3) 0.02444(13) Uani 1 1 d . . . . .
Ge2 Ge 0.39609(4) 0.79624(4) 0.96511(3) 0.02631(14) Uani 1 1 d . . . . .
Ge3 Ge 0.39407(3) 0.79610(4) 0.81977(3) 0.02285(13) Uani 1 1 d . . . . .
Ge4 Ge 0.22905(4) 0.75584(4) 0.74486(3) 0.02596(14) Uani 1 1 d . . . . .
Ge5 Ge 0.20991(3) 0.89144(3) 0.81444(3) 0.02136(13) Uani 1 1 d . . . . .
Ge6 Ge 0.32424(4) 0.92215(4) 0.97505(3) 0.02593(14) Uani 1 1 d . . . . .
Ge7 Ge 0.45587(3) 0.93724(4) 0.91155(3) 0.02396(13) Uani 1 1 d . . . . .
Ge8 Ge 0.33220(4) 0.90977(4) 0.74613(3) 0.02446(13) Uani 1 1 d . . . . .
Ge9 Ge 0.33576(4) 1.01817(4) 0.86437(3) 0.02603(13) Uani 1 1 d . . . . .
Si1 Si 0.50353(9) 0.76065(9) 0.77035(8) 0.0233(3) Uani 1 1 d . . . . .
Si2 Si 0.60972(11) 0.73029(11) 0.88221(10) 0.0369(4) Uani 1 1 d . . . . .
Si3 Si 0.42380(11) 0.64568(10) 0.67421(9) 0.0317(4) Uani 1 1 d . . . . .
Si4 Si 0.57021(10) 0.86671(10) 0.71070(9) 0.0302(4) Uani 1 1 d . . . . .
Si5 Si 0.06232(9) 0.90609(9) 0.75250(8) 0.0211(3) Uani 1 1 d . . . . .
Si6 Si -0.02860(9) 0.78924(9) 0.66250(9) 0.0259(3) Uani 1 1 d . . . . .
Si7 Si 0.00361(10) 0.94091(10) 0.85245(9) 0.0289(4) Uani 1 1 d . . . . .
Si8 Si 0.07859(10) 1.01857(10) 0.67888(9) 0.0269(3) Uani 1 1 d . . . . .
K1 K 0.47298(8) 0.86943(8) 1.16757(7) 0.0305(3) Uani 1 1 d . . . . .
O1 O 0.3294(2) 0.7900(2) 1.2165(2) 0.0280(9) Uani 1 1 d . . . . .
B1 B 0.3356(4) 0.7391(4) 1.2761(3) 0.0213(13) Uani 1 1 d . . . . .
N1 N 0.4168(3) 0.7167(3) 1.3135(2) 0.0259(10) Uani 1 1 d . . . . .
N2 N 0.2762(3) 0.7023(3) 1.3163(2) 0.0239(10) Uani 1 1 d . . . . .
C1 C 0.1318(3) 0.7320(4) 0.9333(3) 0.0313(13) Uani 1 1 d . . . . .
H1A H 0.0786 0.7443 0.8957 0.038 Uiso 1 1 calc R U . . .
H1B H 0.1201 0.6716 0.9325 0.038 Uiso 1 1 calc R U . . .
C2 C 0.1453(3) 0.7697(4) 1.0179(3) 0.0286(13) Uani 1 1 d . . . . .
H2A H 0.1548 0.8299 1.0186 0.034 Uiso 1 1 calc R U . . .
H2B H 0.0908 0.7487 1.0317 0.034 Uiso 1 1 calc R U . . .
C3 C 0.2228(3) 0.7512(3) 1.0813(3) 0.0287(13) Uani 1 1 d . . . . .
H3A H 0.2749 0.7631 1.0626 0.034 Uiso 1 1 calc R U . . .
H3B H 0.2085 0.6920 1.0873 0.034 Uiso 1 1 calc R U . . .
C4 C 0.2464(3) 0.8001(4) 1.1629(3) 0.0284(13) Uani 1 1 d . . . . .
H4A H 0.2514 0.8589 1.1563 0.034 Uiso 1 1 calc R U . . .
H4B H 0.1990 0.7813 1.1867 0.034 Uiso 1 1 calc R U . . .
C5 C 0.3221(3) 0.6613(3) 1.3766(3) 0.0288(13) Uani 1 1 d . . . . .
H5 H 0.2981 0.6320 1.4130 0.035 Uiso 1 1 calc R U . . .
C6 C 0.4048(4) 0.6696(3) 1.3753(3) 0.0303(13) Uani 1 1 d . . . . .
H6 H 0.4483 0.6472 1.4104 0.036 Uiso 1 1 calc R U . . .
C7 C 0.4946(3) 0.7327(3) 1.2892(3) 0.0240(12) Uani 1 1 d . . . . .
C8 C 0.5671(3) 0.7951(3) 1.3331(3) 0.0264(12) Uani 1 1 d . . . . .
C9 C 0.6381(4) 0.8151(4) 1.3035(3) 0.0359(14) Uani 1 1 d . . . . .
H9 H 0.6925 0.8580 1.3350 0.043 Uiso 1 1 calc R U . . .
C10 C 0.6352(4) 0.7730(4) 1.2323(3) 0.0387(15) Uani 1 1 d . . . . .
H10 H 0.6832 0.7881 1.2120 0.046 Uiso 1 1 calc R U . . .
C11 C 0.5630(4) 0.7095(4) 1.1910(3) 0.0354(14) Uani 1 1 d . . . . .
H11 H 0.5641 0.6769 1.1425 0.042 Uiso 1 1 calc R U . . .
C12 C 0.4907(3) 0.6880(3) 1.2180(3) 0.0264(12) Uani 1 1 d . . . . .
C13 C 0.5702(4) 0.8431(3) 1.4097(3) 0.0314(13) Uani 1 1 d . . . . .
H13 H 0.5299 0.8069 1.4337 0.038 Uiso 1 1 calc R U . . .
C14 C 0.6620(4) 0.8677(5) 1.4736(4) 0.0549(19) Uani 1 1 d . . . . .
H14A H 0.6575 0.8900 1.5242 0.082 Uiso 1 1 calc R U . . .
H14B H 0.7012 0.9095 1.4550 0.082 Uiso 1 1 calc R U . . .
H14C H 0.6863 0.8194 1.4825 0.082 Uiso 1 1 calc R U . . .
C15 C 0.5344(5) 0.9184(4) 1.3894(4) 0.0544(19) Uani 1 1 d . . . . .
H15A H 0.5331 0.9469 1.4388 0.082 Uiso 1 1 calc R U . . .
H15B H 0.4744 0.9013 1.3506 0.082 Uiso 1 1 calc R U . . .
H15C H 0.5727 0.9554 1.3659 0.082 Uiso 1 1 calc R U . . .
C16 C 0.4135(4) 0.6163(4) 1.1738(4) 0.0399(15) Uani 1 1 d . . . . .
H16 H 0.3581 0.6335 1.1704 0.048 Uiso 1 1 calc R U . . .
C17 C 0.4135(5) 0.5410(4) 1.2207(4) 0.065(2) Uani 1 1 d . . . . .
H17A H 0.4122 0.5559 1.2748 0.097 Uiso 1 1 calc R U . . .
H17B H 0.4671 0.5224 1.2251 0.097 Uiso 1 1 calc R U . . .
H17C H 0.3613 0.4967 1.1920 0.097 Uiso 1 1 calc R U . . .
C18 C 0.4081(5) 0.5895(4) 1.0884(4) 0.067(2) Uani 1 1 d . . . . .
H18A H 0.3552 0.5446 1.0638 0.100 Uiso 1 1 calc R U . . .
H18B H 0.4608 0.5707 1.0895 0.100 Uiso 1 1 calc R U . . .
H18C H 0.4048 0.6358 1.0566 0.100 Uiso 1 1 calc R U . . .
C19 C 0.1855(3) 0.7027(3) 1.3054(3) 0.0256(12) Uani 1 1 d . . . . .
C20 C 0.1687(3) 0.7606(3) 1.3549(3) 0.0271(12) Uani 1 1 d . . . . .
C21 C 0.0801(4) 0.7611(4) 1.3427(3) 0.0386(15) Uani 1 1 d . . . . .
H21 H 0.0664 0.8000 1.3745 0.046 Uiso 1 1 calc R U . . .
C22 C 0.0129(4) 0.7053(4) 1.2846(3) 0.0395(15) Uani 1 1 d . . . . .
H22 H -0.0468 0.7060 1.2771 0.047 Uiso 1 1 calc R U . . .
C23 C 0.0308(4) 0.6485(4) 1.2371(3) 0.0357(14) Uani 1 1 d . . . . .
H23 H -0.0167 0.6110 1.1972 0.043 Uiso 1 1 calc R U . . .
C24 C 0.1174(4) 0.6455(3) 1.2470(3) 0.0278(12) Uani 1 1 d . . . . .
C25 C 0.2435(4) 0.8244(4) 1.4163(3) 0.0351(14) Uani 1 1 d . . . . .
H25 H 0.2957 0.8001 1.4336 0.042 Uiso 1 1 calc R U . . .
C26 C 0.2219(4) 0.8463(4) 1.4918(3) 0.0507(18) Uani 1 1 d . . . . .
H26A H 0.2748 0.8817 1.5319 0.076 Uiso 1 1 calc R U . . .
H26B H 0.2024 0.7960 1.5143 0.076 Uiso 1 1 calc R U . . .
H26C H 0.1747 0.8752 1.4779 0.076 Uiso 1 1 calc R U . . .
C27 C 0.2709(4) 0.9014(4) 1.3786(4) 0.0502(18) Uani 1 1 d . . . . .
H27A H 0.3217 0.9396 1.4183 0.075 Uiso 1 1 calc R U . . .
H27B H 0.2214 0.9275 1.3618 0.075 Uiso 1 1 calc R U . . .
H27C H 0.2870 0.8866 1.3315 0.075 Uiso 1 1 calc R U . . .
C28 C 0.1366(4) 0.5811(3) 1.1952(3) 0.0321(13) Uani 1 1 d . . . . .
H28 H 0.1950 0.6060 1.1887 0.038 Uiso 1 1 calc R U . . .
C29 C 0.0694(4) 0.5573(4) 1.1107(3) 0.0515(18) Uani 1 1 d . . . . .
H29A H 0.0131 0.5253 1.1140 0.077 Uiso 1 1 calc R U . . .
H29B H 0.0915 0.5243 1.0780 0.077 Uiso 1 1 calc R U . . .
H29C H 0.0605 0.6070 1.0857 0.077 Uiso 1 1 calc R U . . .
C30 C 0.1462(5) 0.5054(4) 1.2377(4) 0.063(2) Uani 1 1 d . . . . .
H30A H 0.0901 0.4792 1.2454 0.094 Uiso 1 1 calc R U . . .
H30B H 0.1927 0.5214 1.2903 0.094 Uiso 1 1 calc R U . . .
H30C H 0.1621 0.4668 1.2047 0.094 Uiso 1 1 calc R U . . .
C31 C 0.6943(4) 0.6913(4) 0.8496(4) 0.0476(17) Uani 1 1 d . . . . .
H31A H 0.7317 0.6700 0.8949 0.071 Uiso 1 1 calc R U . . .
H31B H 0.7311 0.7363 0.8321 0.071 Uiso 1 1 calc R U . . .
H31C H 0.6641 0.6474 0.8047 0.071 Uiso 1 1 calc R U . . .
C32 C 0.5569(5) 0.6500(5) 0.9347(4) 0.064(2) Uani 1 1 d . . . . .
H32A H 0.5142 0.6700 0.9540 0.096 Uiso 1 1 calc R U . . .
H32B H 0.6025 0.6380 0.9807 0.096 Uiso 1 1 calc R U . . .
H32C H 0.5263 0.5999 0.8970 0.096 Uiso 1 1 calc R U . . .
C33 C 0.6675(5) 0.8264(5) 0.9549(4) 0.076(3) Uani 1 1 d . . . . .
H33A H 0.7102 0.8137 1.0026 0.114 Uiso 1 1 calc R U . . .
H33B H 0.6238 0.8480 0.9711 0.114 Uiso 1 1 calc R U . . .
H33C H 0.6985 0.8674 0.9287 0.114 Uiso 1 1 calc R U . . .
C34 C 0.3321(4) 0.6723(4) 0.5935(3) 0.0487(18) Uani 1 1 d . . . . .
H34A H 0.3006 0.7028 0.6185 0.073 Uiso 1 1 calc R U . . .
H34B H 0.2909 0.6218 0.5619 0.073 Uiso 1 1 calc R U . . .
H34C H 0.3568 0.7063 0.5580 0.073 Uiso 1 1 calc R U . . .
C35 C 0.4992(4) 0.6107(4) 0.6251(4) 0.0479(17) Uani 1 1 d . . . . .
H35A H 0.5466 0.5949 0.6662 0.072 Uiso 1 1 calc R U . . .
H35B H 0.5249 0.6555 0.5992 0.072 Uiso 1 1 calc R U . . .
H35C H 0.4652 0.5635 0.5845 0.072 Uiso 1 1 calc R U . . .
C36 C 0.3719(4) 0.5617(4) 0.7229(4) 0.0514(18) Uani 1 1 d . . . . .
H36A H 0.4182 0.5440 0.7636 0.077 Uiso 1 1 calc R U . . .
H36B H 0.3362 0.5152 0.6819 0.077 Uiso 1 1 calc R U . . .
H36C H 0.3339 0.5815 0.7487 0.077 Uiso 1 1 calc R U . . .
C37 C 0.5899(4) 0.9693(4) 0.7692(3) 0.0407(15) Uani 1 1 d . . . . .
H37A H 0.6193 1.0126 0.7441 0.049 Uiso 1 1 calc R U . . .
H37B H 0.6275 0.9698 0.8249 0.049 Uiso 1 1 calc R U . . .
H37C H 0.5332 0.9789 0.7693 0.049 Uiso 1 1 calc R U . . .
C38 C 0.4985(4) 0.8701(4) 0.6049(3) 0.0432(16) Uani 1 1 d . . . . .
H38A H 0.5250 0.9186 0.5837 0.065 Uiso 1 1 calc R U . . .
H38B H 0.4395 0.8730 0.6051 0.065 Uiso 1 1 calc R U . . .
H38C H 0.4936 0.8206 0.5707 0.065 Uiso 1 1 calc R U . . .
C39 C 0.6795(4) 0.8530(4) 0.7063(4) 0.0483(17) Uani 1 1 d . . . . .
H39A H 0.7202 0.8566 0.7612 0.073 Uiso 1 1 calc R U . . .
H39B H 0.7045 0.8962 0.6781 0.073 Uiso 1 1 calc R U . . .
H39C H 0.6706 0.7992 0.6771 0.073 Uiso 1 1 calc R U . . .
C40 C -0.0255(4) 0.6927(3) 0.7116(3) 0.0372(14) Uani 1 1 d . . . . .
H40A H -0.0494 0.6942 0.7562 0.056 Uiso 1 1 calc R U . . .
H40B H 0.0358 0.6881 0.7324 0.056 Uiso 1 1 calc R U . . .
H40C H -0.0611 0.6452 0.6718 0.056 Uiso 1 1 calc R U . . .
C41 C 0.0073(4) 0.7820(4) 0.5715(3) 0.0364(14) Uani 1 1 d . . . . .
H41A H -0.0221 0.7281 0.5401 0.055 Uiso 1 1 calc R U . . .
H41B H 0.0715 0.7894 0.5885 0.055 Uiso 1 1 calc R U . . .
H41C H -0.0089 0.8249 0.5381 0.055 Uiso 1 1 calc R U . . .
C42 C -0.1456(3) 0.7994(4) 0.6301(4) 0.0419(16) Uani 1 1 d . . . . .
H42A H -0.1649 0.8029 0.6775 0.063 Uiso 1 1 calc R U . . .
H42B H -0.1842 0.7514 0.5924 0.063 Uiso 1 1 calc R U . . .
H42C H -0.1490 0.8491 0.6035 0.063 Uiso 1 1 calc R U . . .
C43 C -0.0783(4) 1.0039(4) 0.8114(4) 0.0470(17) Uani 1 1 d . . . . .
H43A H -0.0469 1.0580 0.8035 0.070 Uiso 1 1 calc R U . . .
H43B H -0.1097 1.0103 0.8497 0.070 Uiso 1 1 calc R U . . .
H43C H -0.1209 0.9760 0.7596 0.070 Uiso 1 1 calc R U . . .
C44 C 0.0959(4) 1.0033(4) 0.9417(3) 0.0433(16) Uani 1 1 d . . . . .
H44A H 0.0715 1.0186 0.9831 0.065 Uiso 1 1 calc R U . . .
H44B H 0.1258 1.0530 0.9245 0.065 Uiso 1 1 calc R U . . .
H44C H 0.1384 0.9708 0.9640 0.065 Uiso 1 1 calc R U . . .
C45 C -0.0565(4) 0.8471(4) 0.8845(4) 0.0435(16) Uani 1 1 d . . . . .
H45A H -0.0910 0.8630 0.9167 0.065 Uiso 1 1 calc R U . . .
H45B H -0.0136 0.8194 0.9170 0.065 Uiso 1 1 calc R U . . .
H45C H -0.0963 0.8098 0.8366 0.065 Uiso 1 1 calc R U . . .
C46 C 0.1523(4) 1.0089(4) 0.6178(3) 0.0351(14) Uani 1 1 d . . . . .
H46A H 0.2114 1.0095 0.6540 0.053 Uiso 1 1 calc R U . . .
H46B H 0.1563 1.0550 0.5857 0.053 Uiso 1 1 calc R U . . .
H46C H 0.1278 0.9572 0.5818 0.053 Uiso 1 1 calc R U . . .
C47 C 0.1256(4) 1.1179(3) 0.7474(3) 0.0382(14) Uani 1 1 d . . . . .
H47A H 0.1788 1.1143 0.7906 0.057 Uiso 1 1 calc R U . . .
H47B H 0.0816 1.1287 0.7710 0.057 Uiso 1 1 calc R U . . .
H47C H 0.1410 1.1627 0.7164 0.057 Uiso 1 1 calc R U . . .
C48 C -0.0315(4) 1.0220(4) 0.6070(3) 0.0400(15) Uani 1 1 d . . . . .
H48A H -0.0726 1.0243 0.6370 0.060 Uiso 1 1 calc R U . . .
H48B H -0.0550 0.9727 0.5676 0.060 Uiso 1 1 calc R U . . .
H48C H -0.0247 1.0708 0.5788 0.060 Uiso 1 1 calc R U . . .
C49 C 0.2344(4) 0.3716(4) 0.5682(3) 0.0381(15) Uani 1 1 d . . . . .
C50 C 0.3158(4) 0.3617(4) 0.5656(4) 0.0475(17) Uani 1 1 d . . . . .
H50 H 0.3477 0.3314 0.6031 0.057 Uiso 1 1 calc R U . . .
C51 C 0.3497(5) 0.3961(4) 0.5081(4) 0.0528(18) Uani 1 1 d . . . . .
H51 H 0.4047 0.3886 0.5060 0.063 Uiso 1 1 calc R U . . .
C52 C 0.3054(5) 0.4410(4) 0.4540(4) 0.0534(18) Uani 1 1 d . . . . .
H52 H 0.3294 0.4646 0.4149 0.064 Uiso 1 1 calc R U . . .
C53 C 0.2255(4) 0.4513(4) 0.4574(4) 0.0445(16) Uani 1 1 d . . . . .
H53 H 0.1947 0.4828 0.4206 0.053 Uiso 1 1 calc R U . . .
C54 C 0.1897(4) 0.4163(4) 0.5135(3) 0.0365(14) Uani 1 1 d . . . . .
H54 H 0.1340 0.4230 0.5143 0.044 Uiso 1 1 calc R U . . .
C55 C 0.1937(5) 0.3332(5) 0.6290(4) 0.068(2) Uani 1 1 d . . . . .
H55A H 0.2384 0.3450 0.6828 0.103 Uiso 1 1 calc R U . . .
H55B H 0.1725 0.2737 0.6140 0.103 Uiso 1 1 calc R U . . .
H55C H 0.1440 0.3563 0.6296 0.103 Uiso 1 1 calc R U . . .
C56 C -0.1675(5) 0.6541(6) 1.0762(5) 0.072(2) Uani 1 1 d . . . . .
C57 C -0.1597(5) 0.5804(7) 1.0404(5) 0.074(3) Uani 1 1 d . . . . .
H57 H -0.1291 0.5819 1.0023 0.088 Uiso 1 1 calc R U . . .
C58 C -0.1966(8) 0.5076(8) 1.0610(7) 0.114(4) Uani 1 1 d . . . . .
H58 H -0.1881 0.4595 1.0377 0.136 Uiso 1 1 calc R U . . .
C59 C -0.2447(8) 0.4978(8) 1.1122(6) 0.119(4) Uani 1 1 d . . . . .
H59 H -0.2701 0.4457 1.1250 0.142 Uiso 1 1 calc R U . . .
C60 C -0.2536(7) 0.5735(8) 1.1450(5) 0.105(4) Uani 1 1 d . . . . .
H60 H -0.2874 0.5717 1.1805 0.126 Uiso 1 1 calc R U . . .
C61 C -0.2156(5) 0.6482(6) 1.1277(5) 0.073(3) Uani 1 1 d . . . . .
H61 H -0.2228 0.6967 1.1517 0.088 Uiso 1 1 calc R U . . .
C62 C -0.1245(6) 0.7311(6) 1.0597(5) 0.095(3) Uani 1 1 d . . . . .
H62A H -0.1240 0.7265 1.0039 0.142 Uiso 1 1 calc R U . . .
H62B H -0.0636 0.7479 1.0967 0.142 Uiso 1 1 calc R U . . .
H62C H -0.1563 0.7722 1.0669 0.142 Uiso 1 1 calc R U . . .
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'
N N 0.0061 0.0033 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ge1 Ge2 129.01(15) . . ?
C1 Ge1 Ge5 109.07(17) . . ?
Ge2 Ge1 Ge5 107.32(3) . . ?
C1 Ge1 Ge4 126.57(15) . . ?
Ge2 Ge1 Ge4 101.35(3) . . ?
Ge5 Ge1 Ge4 63.23(2) . . ?
C1 Ge1 Ge6 106.14(16) . . ?
Ge2 Ge1 Ge6 60.97(2) . . ?
Ge5 Ge1 Ge6 64.32(2) . . ?
Ge4 Ge1 Ge6 114.14(3) . . ?
Ge1 Ge2 Ge3 79.03(2) . . ?
Ge1 Ge2 Ge6 63.93(2) . . ?
Ge3 Ge2 Ge6 99.24(3) . . ?
Ge1 Ge2 Ge7 100.31(3) . . ?
Ge3 Ge2 Ge7 60.16(2) . . ?
Ge6 Ge2 Ge7 60.28(2) . . ?
Ge1 Ge2 K1 118.04(3) . . ?
Ge3 Ge2 K1 154.86(3) . . ?
Ge6 Ge2 K1 75.13(3) . . ?
Ge7 Ge2 K1 96.99(3) . . ?
Si1 Ge3 Ge4 124.75(4) . . ?
Si1 Ge3 Ge2 124.97(4) . . ?
Ge4 Ge3 Ge2 101.00(3) . . ?
Si1 Ge3 Ge8 111.61(4) . . ?
Ge4 Ge3 Ge8 65.23(2) . . ?
Ge2 Ge3 Ge8 114.71(3) . . ?
Si1 Ge3 Ge7 111.57(4) . . ?
Ge4 Ge3 Ge7 116.38(3) . . ?
Ge2 Ge3 Ge7 62.63(2) . . ?
Ge8 Ge3 Ge7 68.71(2) . . ?
Ge3 Ge4 Ge1 78.12(2) . . ?
Ge3 Ge4 Ge5 90.69(2) . . ?
Ge1 Ge4 Ge5 57.94(2) . . ?
Ge3 Ge4 Ge8 58.08(2) . . ?
Ge1 Ge4 Ge8 97.67(3) . . ?
Ge5 Ge4 Ge8 57.37(2) . . ?
Si5 Ge5 Ge9 119.18(4) . . ?
Si5 Ge5 Ge1 119.65(4) . . ?
Ge9 Ge5 Ge1 114.21(3) . . ?
Si5 Ge5 Ge8 125.29(4) . . ?
Ge9 Ge5 Ge8 63.12(2) . . ?
Ge1 Ge5 Ge8 102.31(3) . . ?
Si5 Ge5 Ge4 109.54(4) . . ?
Ge9 Ge5 Ge4 121.44(3) . . ?
Ge1 Ge5 Ge4 58.83(2) . . ?
Ge8 Ge5 Ge4 62.99(2) . . ?
Si5 Ge5 Ge6 132.64(4) . . ?
Ge9 Ge5 Ge6 58.11(2) . . ?
Ge1 Ge5 Ge6 61.45(2) . . ?
Ge8 Ge5 Ge6 96.84(2) . . ?
Ge4 Ge5 Ge6 108.48(3) . . ?
Ge9 Ge6 Ge2 112.44(2) . . ?
Ge9 Ge6 Ge7 58.65(2) . . ?
Ge2 Ge6 Ge7 60.09(2) . . ?
Ge9 Ge6 Ge1 105.02(3) . . ?
Ge2 Ge6 Ge1 55.11(2) . . ?
Ge7 Ge6 Ge1 94.38(2) . . ?
Ge9 Ge6 Ge5 55.26(2) . . ?
Ge2 Ge6 Ge5 95.43(2) . . ?
Ge7 Ge6 Ge5 85.85(2) . . ?
Ge1 Ge6 Ge5 54.23(2) . . ?
Ge9 Ge6 K1 138.92(3) . . ?
Ge2 Ge6 K1 61.85(2) . . ?
Ge7 Ge6 K1 89.51(3) . . ?
Ge1 Ge6 K1 102.46(3) . . ?
Ge5 Ge6 K1 155.64(3) . . ?
Ge9 Ge7 Ge3 105.99(3) . . ?
Ge9 Ge7 Ge2 112.38(3) . . ?
Ge3 Ge7 Ge2 57.21(2) . . ?
Ge9 Ge7 Ge6 59.04(2) . . ?
Ge3 Ge7 Ge6 96.79(3) . . ?
Ge2 Ge7 Ge6 59.63(2) . . ?
Ge9 Ge7 Ge8 57.71(2) . . ?
Ge3 Ge7 Ge8 54.93(2) . . ?
Ge2 Ge7 Ge8 100.09(3) . . ?
Ge6 Ge7 Ge8 92.28(2) . . ?
Ge9 Ge7 K1 65.12(3) . 2_677 ?
Ge3 Ge7 K1 121.92(3) . 2_677 ?
Ge2 Ge7 K1 177.28(3) . 2_677 ?
Ge6 Ge7 K1 118.62(3) . 2_677 ?
Ge8 Ge7 K1 77.71(3) . 2_677 ?
Ge3 Ge8 Ge5 91.28(2) . . ?
Ge3 Ge8 Ge9 104.65(2) . . ?
Ge5 Ge8 Ge9 56.88(2) . . ?
Ge3 Ge8 Ge4 56.69(2) . . ?
Ge5 Ge8 Ge4 59.65(2) . . ?
Ge9 Ge8 Ge4 112.65(2) . . ?
Ge3 Ge8 Ge7 56.36(2) . . ?
Ge5 Ge8 Ge7 84.98(2) . . ?
Ge9 Ge8 Ge7 54.76(2) . . ?
Ge4 Ge8 Ge7 100.74(3) . . ?
Ge5 Ge9 Ge7 94.33(3) . . ?
Ge5 Ge9 Ge6 66.63(2) . . ?
Ge7 Ge9 Ge6 62.31(2) . . ?
Ge5 Ge9 Ge8 60.01(2) . . ?
Ge7 Ge9 Ge8 67.53(2) . . ?
Ge6 Ge9 Ge8 100.23(3) . . ?
Ge5 Ge9 K1 144.15(3) . 2_677 ?
Ge7 Ge9 K1 72.68(3) . 2_677 ?
Ge6 Ge9 K1 128.13(3) . 2_677 ?
Ge8 Ge9 K1 84.26(3) . 2_677 ?
Si4 Si1 Si2 110.23(8) . . ?
Si4 Si1 Si3 110.64(8) . . ?
Si2 Si1 Si3 113.17(8) . . ?
Si4 Si1 Ge3 112.50(7) . . ?
Si2 Si1 Ge3 106.33(7) . . ?
Si3 Si1 Ge3 103.78(7) . . ?
C32 Si2 C33 109.1(4) . . ?
C32 Si2 C31 108.2(3) . . ?
C33 Si2 C31 108.8(3) . . ?
C32 Si2 Si1 111.0(2) . . ?
C33 Si2 Si1 109.0(2) . . ?
C31 Si2 Si1 110.6(2) . . ?
C36 Si3 C34 107.1(3) . . ?
C36 Si3 C35 110.9(3) . . ?
C34 Si3 C35 108.3(3) . . ?
C36 Si3 Si1 110.0(2) . . ?
C34 Si3 Si1 110.3(2) . . ?
C35 Si3 Si1 110.0(2) . . ?
C38 Si4 C39 107.9(3) . . ?
C38 Si4 C37 107.2(3) . . ?
C39 Si4 C37 108.4(3) . . ?
C38 Si4 Si1 111.4(2) . . ?
C39 Si4 Si1 110.9(2) . . ?
C37 Si4 Si1 110.90(19) . . ?
Si8 Si5 Si7 107.58(8) . . ?
Si8 Si5 Si6 108.74(7) . . ?
Si7 Si5 Si6 113.24(8) . . ?
Si8 Si5 Ge5 105.03(6) . . ?
Si7 Si5 Ge5 109.97(7) . . ?
Si6 Si5 Ge5 111.86(7) . . ?
C41 Si6 C40 109.4(3) . . ?
C41 Si6 C42 109.1(3) . . ?
C40 Si6 C42 108.1(3) . . ?
C41 Si6 Si5 110.04(19) . . ?
C40 Si6 Si5 111.56(19) . . ?
C42 Si6 Si5 108.55(19) . . ?
C45 Si7 C44 110.1(3) . . ?
C45 Si7 C43 107.4(3) . . ?
C44 Si7 C43 108.9(3) . . ?
C45 Si7 Si5 111.25(19) . . ?
C44 Si7 Si5 109.27(18) . . ?
C43 Si7 Si5 109.8(2) . . ?
C46 Si8 C48 107.5(3) . . ?
C46 Si8 C47 109.3(3) . . ?
C48 Si8 C47 108.1(3) . . ?
C46 Si8 Si5 110.5(2) . . ?
C48 Si8 Si5 110.0(2) . . ?
C47 Si8 Si5 111.3(2) . . ?
O1 K1 C7 59.37(11) . . ?
O1 K1 C12 68.65(12) . . ?
C7 K1 C12 25.06(12) . . ?
O1 K1 C8 76.08(12) . . ?
C7 K1 C8 24.63(13) . . ?
C12 K1 C8 44.00(13) . . ?
O1 K1 C11 92.87(13) . . ?
C7 K1 C11 42.79(12) . . ?
C12 K1 C11 24.29(13) . . ?
C8 K1 C11 50.08(13) . . ?
O1 K1 C9 99.75(12) . . ?
C7 K1 C9 42.59(14) . . ?
C12 K1 C9 50.18(14) . . ?
C8 K1 C9 24.30(12) . . ?
C11 K1 C9 42.31(14) . . ?
O1 K1 C10 108.04(13) . . ?
C7 K1 C10 49.46(13) . . ?
C12 K1 C10 42.73(14) . . ?
C8 K1 C10 42.75(13) . . ?
C11 K1 C10 23.88(14) . . ?
C9 K1 C10 23.99(13) . . ?
O1 K1 C37 78.47(13) . 2_677 ?
C7 K1 C37 115.07(14) . 2_677 ?
C12 K1 C37 138.70(14) . 2_677 ?
C8 K1 C37 105.06(14) . 2_677 ?
C11 K1 C37 155.14(14) . 2_677 ?
C9 K1 C37 115.69(15) . 2_677 ?
C10 K1 C37 138.65(15) . 2_677 ?
O1 K1 Ge2 100.90(8) . . ?
C7 K1 Ge2 115.44(10) . . ?
C12 K1 Ge2 91.41(10) . . ?
C8 K1 Ge2 133.97(10) . . ?
C11 K1 Ge2 84.84(10) . . ?
C9 K1 Ge2 123.70(10) . . ?
C10 K1 Ge2 99.72(10) . . ?
C37 K1 Ge2 119.52(11) 2_677 . ?
O1 K1 Ge9 171.73(8) . 2_677 ?
C7 K1 Ge9 117.57(10) . 2_677 ?
C12 K1 Ge9 112.06(10) . 2_677 ?
C8 K1 Ge9 98.62(10) . 2_677 ?
C11 K1 Ge9 88.37(10) . 2_677 ?
C9 K1 Ge9 75.76(10) . 2_677 ?
C10 K1 Ge9 70.66(11) . 2_677 ?
C37 K1 Ge9 97.07(11) 2_677 2_677 ?
Ge2 K1 Ge9 87.35(3) . 2_677 ?
O1 K1 Ge7 137.97(8) . 2_677 ?
C7 K1 Ge7 155.40(10) . 2_677 ?
C12 K1 Ge7 153.27(10) . 2_677 ?
C8 K1 Ge7 131.10(10) . 2_677 ?
C11 K1 Ge7 128.97(10) . 2_677 ?
C9 K1 Ge7 113.66(11) . 2_677 ?
C10 K1 Ge7 112.85(11) . 2_677 ?
C37 K1 Ge7 64.67(10) 2_677 2_677 ?
Ge2 K1 Ge7 81.70(3) . 2_677 ?
Ge9 K1 Ge7 42.206(19) 2_677 2_677 ?
O1 K1 Ge6 93.34(8) . . ?
C7 K1 Ge6 144.51(10) . . ?
C12 K1 Ge6 128.20(10) . . ?
C8 K1 Ge6 168.58(10) . . ?
C11 K1 Ge6 127.68(10) . . ?
C9 K1 Ge6 163.58(10) . . ?
C10 K1 Ge6 140.94(10) . . ?
C37 K1 Ge6 76.50(11) 2_677 . ?
Ge2 K1 Ge6 43.021(19) . . ?
Ge9 K1 Ge6 92.36(3) 2_677 . ?
Ge7 K1 Ge6 60.02(2) 2_677 . ?
B1 O1 C4 123.8(4) . . ?
B1 O1 K1 124.5(3) . . ?
C4 O1 K1 111.1(3) . . ?
O1 B1 N2 133.3(5) . . ?
O1 B1 N1 120.6(5) . . ?
N2 B1 N1 106.1(5) . . ?
C6 N1 B1 107.4(4) . . ?
C6 N1 C7 125.2(4) . . ?
B1 N1 C7 127.2(4) . . ?
C5 N2 B1 107.3(4) . . ?
C5 N2 C19 120.8(4) . . ?
B1 N2 C19 131.8(4) . . ?
C2 C1 Ge1 115.2(4) . . ?
C2 C1 H1A 108.5 . . ?
Ge1 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
Ge1 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C3 C2 C1 113.1(4) . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C2 C3 C4 113.5(4) . . ?
C2 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
O1 C4 C3 110.5(4) . . ?
O1 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
O1 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C6 C5 N2 110.1(5) . . ?
C6 C5 H5 125.0 . . ?
N2 C5 H5 125.0 . . ?
C5 C6 N1 109.1(5) . . ?
C5 C6 H6 125.5 . . ?
N1 C6 H6 125.5 . . ?
C8 C7 C12 123.0(5) . . ?
C8 C7 N1 118.8(4) . . ?
C12 C7 N1 118.0(5) . . ?
C8 C7 K1 80.8(3) . . ?
C12 C7 K1 79.8(3) . . ?
N1 C7 K1 106.3(3) . . ?
C7 C8 C9 117.7(5) . . ?
C7 C8 C13 122.5(5) . . ?
C9 C8 C13 119.8(5) . . ?
C7 C8 K1 74.5(3) . . ?
C9 C8 K1 80.1(3) . . ?
C13 C8 K1 113.5(3) . . ?
C10 C9 C8 120.5(5) . . ?
C10 C9 K1 78.4(3) . . ?
C8 C9 K1 75.6(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
K1 C9 H9 119.7 . . ?
C11 C10 C9 120.5(5) . . ?
C11 C10 K1 77.3(3) . . ?
C9 C10 K1 77.6(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
K1 C10 H10 116.0 . . ?
C10 C11 C12 120.9(5) . . ?
C10 C11 K1 78.9(4) . . ?
C12 C11 K1 75.2(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
K1 C11 H11 119.5 . . ?
C11 C12 C7 117.4(5) . . ?
C11 C12 C16 120.3(5) . . ?
C7 C12 C16 122.3(5) . . ?
C11 C12 K1 80.5(3) . . ?
C7 C12 K1 75.2(3) . . ?
C16 C12 K1 116.5(4) . . ?
C8 C13 C15 110.1(5) . . ?
C8 C13 C14 113.9(5) . . ?
C15 C13 C14 110.5(5) . . ?
C8 C13 H13 107.3 . . ?
C15 C13 H13 107.3 . . ?
C14 C13 H13 107.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C18 115.1(5) . . ?
C12 C16 C17 111.5(5) . . ?
C18 C16 C17 108.1(5) . . ?
C12 C16 H16 107.3 . . ?
C18 C16 H16 107.3 . . ?
C17 C16 H16 107.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 122.2(5) . . ?
C24 C19 N2 119.5(4) . . ?
C20 C19 N2 118.3(5) . . ?
C21 C20 C19 117.7(5) . . ?
C21 C20 C25 120.5(5) . . ?
C19 C20 C25 121.7(5) . . ?
C22 C21 C20 120.2(5) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 121.2(5) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C24 120.7(5) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C19 118.0(5) . . ?
C23 C24 C28 120.4(5) . . ?
C19 C24 C28 121.6(5) . . ?
C27 C25 C20 111.3(5) . . ?
C27 C25 C26 110.4(5) . . ?
C20 C25 C26 113.2(5) . . ?
C27 C25 H25 107.2 . . ?
C20 C25 H25 107.2 . . ?
C26 C25 H25 107.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 C29 110.5(5) . . ?
C30 C28 C24 111.2(5) . . ?
C29 C28 C24 114.1(5) . . ?
C30 C28 H28 106.9 . . ?
C29 C28 H28 106.9 . . ?
C24 C28 H28 106.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C31 H31A 109.5 . . ?
Si2 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si2 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si3 C34 H34A 109.5 . . ?
Si3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si3 C35 H35A 109.5 . . ?
Si3 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si3 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si3 C36 H36A 109.5 . . ?
Si3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si4 C37 K1 154.3(3) . 2_677 ?
Si4 C37 H37A 109.5 . . ?
K1 C37 H37A 79.9 2_677 . ?
Si4 C37 H37B 109.5 . . ?
K1 C37 H37B 88.5 2_677 . ?
H37A C37 H37B 109.5 . . ?
Si4 C37 H37C 109.5 . . ?
K1 C37 H37C 45.6 2_677 . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si4 C38 H38A 109.5 . . ?
Si4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si4 C39 H39A 109.5 . . ?
Si4 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si4 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si6 C40 H40A 109.5 . . ?
Si6 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si6 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si6 C41 H41A 109.5 . . ?
Si6 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si6 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si6 C42 H42A 109.5 . . ?
Si6 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si6 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si7 C43 H43A 109.5 . . ?
Si7 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si7 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si7 C44 H44A 109.5 . . ?
Si7 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si7 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si7 C45 H45A 109.5 . . ?
Si7 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si7 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si8 C46 H46A 109.5 . . ?
Si8 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si8 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si8 C47 H47A 109.5 . . ?
Si8 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si8 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si8 C48 H48A 109.5 . . ?
Si8 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si8 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C54 C49 C50 119.1(6) . . ?
C54 C49 C55 119.5(6) . . ?
C50 C49 C55 121.4(6) . . ?
C51 C50 C49 119.6(6) . . ?
C51 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C52 C51 C50 121.2(6) . . ?
C52 C51 H51 119.4 . . ?
C50 C51 H51 119.4 . . ?
C51 C52 C53 118.9(6) . . ?
C51 C52 H52 120.6 . . ?
C53 C52 H52 120.6 . . ?
C52 C53 C54 120.9(6) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C49 C54 C53 120.3(6) . . ?
C49 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C49 C55 H55A 109.5 . . ?
C49 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C49 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C61 C56 C57 117.9(9) . . ?
C61 C56 C62 121.8(10) . . ?
C57 C56 C62 120.3(9) . . ?
C58 C57 C56 119.3(9) . . ?
C58 C57 H57 120.3 . . ?
C56 C57 H57 120.3 . . ?
C57 C58 C59 125.5(12) . . ?
C57 C58 H58 117.2 . . ?
C59 C58 H58 117.2 . . ?
C58 C59 C60 113.5(12) . . ?
C58 C59 H59 123.3 . . ?
C60 C59 H59 123.3 . . ?
C61 C60 C59 122.9(10) . . ?
C61 C60 H60 118.5 . . ?
C59 C60 H60 118.5 . . ?
C56 C61 C60 120.8(9) . . ?
C56 C61 H61 119.6 . . ?
C60 C61 H61 119.6 . . ?
C56 C62 H62A 109.5 . . ?
C56 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C56 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 C1 2.007(5) . ?
Ge1 Ge2 2.5046(8) . ?
Ge1 Ge5 2.5334(8) . ?
Ge1 Ge4 2.5577(8) . ?
Ge1 Ge6 2.7429(9) . ?
Ge2 Ge3 2.5394(7) . ?
Ge2 Ge6 2.6699(8) . ?
Ge2 Ge7 2.6825(9) . ?
Ge2 K1 3.4506(13) . ?
Ge3 Si1 2.3923(14) . ?
Ge3 Ge4 2.5361(8) . ?
Ge3 Ge8 2.5758(8) . ?
Ge3 Ge7 2.6202(8) . ?
Ge4 Ge5 2.6690(8) . ?
Ge4 Ge8 2.7555(9) . ?
Ge5 Si5 2.4033(15) . ?
Ge5 Ge9 2.5188(8) . ?
Ge5 Ge8 2.6048(7) . ?
Ge5 Ge6 2.8140(8) . ?
Ge6 Ge9 2.6027(8) . ?
Ge6 Ge7 2.6876(7) . ?
Ge6 K1 3.7822(13) . ?
Ge7 Ge9 2.5919(8) . ?
Ge7 Ge8 2.9324(8) . ?
Ge7 K1 3.6833(14) 2_677 ?
Ge8 Ge9 2.6825(8) . ?
Ge9 K1 3.5002(13) 2_677 ?
Si1 Si4 2.339(2) . ?
Si1 Si2 2.351(2) . ?
Si1 Si3 2.354(2) . ?
Si2 C32 1.871(7) . ?
Si2 C33 1.881(6) . ?
Si2 C31 1.884(6) . ?
Si3 C36 1.862(6) . ?
Si3 C34 1.875(6) . ?
Si3 C35 1.885(5) . ?
Si4 C38 1.879(6) . ?
Si4 C39 1.881(5) . ?
Si4 C37 1.881(6) . ?
Si5 Si8 2.349(2) . ?
Si5 Si7 2.3553(18) . ?
Si5 Si6 2.360(2) . ?
Si6 C41 1.872(5) . ?
Si6 C40 1.876(6) . ?
Si6 C42 1.877(5) . ?
Si7 C45 1.872(6) . ?
Si7 C44 1.881(6) . ?
Si7 C43 1.885(6) . ?
Si8 C46 1.872(5) . ?
Si8 C48 1.873(6) . ?
Si8 C47 1.877(6) . ?
K1 O1 2.829(4) . ?
K1 C7 3.209(5) . ?
K1 C12 3.266(5) . ?
K1 C8 3.287(5) . ?
K1 C11 3.332(6) . ?
K1 C9 3.343(6) . ?
K1 C10 3.352(6) . ?
K1 C37 3.372(6) 2_677 ?
K1 Ge9 3.5002(13) 2_677 ?
K1 Ge7 3.6833(14) 2_677 ?
O1 B1 1.375(7) . ?
O1 C4 1.447(6) . ?
B1 N2 1.421(7) . ?
B1 N1 1.432(7) . ?
N1 C6 1.405(6) . ?
N1 C7 1.441(6) . ?
N2 C5 1.402(6) . ?
N2 C19 1.443(6) . ?
C1 C2 1.520(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.512(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.514(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.339(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.388(7) . ?
C7 C12 1.406(7) . ?
C8 C9 1.397(7) . ?
C8 C13 1.519(7) . ?
C9 C10 1.392(7) . ?
C9 H9 1.0000 . ?
C10 C11 1.383(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(7) . ?
C11 H11 1.0000 . ?
C12 C16 1.516(8) . ?
C13 C15 1.524(8) . ?
C13 C14 1.530(8) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.517(8) . ?
C16 C17 1.541(9) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.398(7) . ?
C19 C20 1.405(7) . ?
C20 C21 1.405(7) . ?
C20 C25 1.523(8) . ?
C21 C22 1.379(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(7) . ?
C23 H23 0.9500 . ?
C24 C28 1.531(7) . ?
C25 C27 1.520(8) . ?
C25 C26 1.525(7) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.517(8) . ?
C28 C29 1.524(8) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 K1 3.372(6) 2_677 ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C54 1.379(8) . ?
C49 C50 1.396(8) . ?
C49 C55 1.517(8) . ?
C50 C51 1.384(9) . ?
C50 H50 0.9500 . ?
C51 C52 1.371(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.378(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.383(8) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C61 1.363(10) . ?
C56 C57 1.416(11) . ?
C56 C62 1.418(11) . ?
C57 C58 1.357(13) . ?
C57 H57 0.9500 . ?
C58 C59 1.358(14) . ?
C58 H58 0.9500 . ?
C59 C60 1.433(14) . ?
C59 H59 0.9500 . ?
C60 C61 1.364(12) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
