#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/29/4302961.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_4302961
loop_
_publ_author_name
'Rebecca A. Green'
'Curtis Moore'
'Arnold L. Rheingold'
'Charles S. Weinert'
_publ_section_title
;
Formation and Structures of Germanium(II) Aryloxo/Oxo Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7510
_journal_page_last               7512
_journal_paper_doi               10.1021/ic900915q
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C112 H150 Ge8 N2 O12'
_chemical_formula_weight         2297.06
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.046(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.531(9)
_cell_length_b                   15.160(9)
_cell_length_c                   27.040(16)
_cell_measurement_reflns_used    9331
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.67
_cell_volume                     5846(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            145198
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    2.082
_exptl_absorpt_correction_T_max  0.6573
_exptl_absorpt_correction_T_min  0.5555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2376
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.00024(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     610
_refine_ls_number_reflns         13305
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0394P)²+4.1022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                10855
_reflns_number_total             13305
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic900915q_si_003.cif
_cod_data_source_block           wein53_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4302961
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.33589(17) 0.73730(16) 0.40426(9) 0.0306(5) Uani 1 1 d . . .
C2 C 0.2936(2) 0.81146(19) 0.42181(11) 0.0434(7) Uani 1 1 d . . .
C3 C 0.2062(3) 0.8359(3) 0.39312(15) 0.0625(10) Uani 1 1 d . . .
H3 H 0.1754 0.8855 0.4040 0.075 Uiso 1 1 calc R . .
C4 C 0.1624(2) 0.7929(3) 0.35027(16) 0.0692(12) Uani 1 1 d . . .
C5 C 0.2069(3) 0.7211(3) 0.33417(14) 0.0629(10) Uani 1 1 d . . .
H5 H 0.1785 0.6905 0.3045 0.076 Uiso 1 1 calc R . .
C6 C 0.2933(2) 0.6934(2) 0.36110(11) 0.0447(7) Uani 1 1 d . . .
H6 H 0.3234 0.6438 0.3497 0.054 Uiso 1 1 calc R . .
C7 C 0.3396(3) 0.8611(2) 0.46994(13) 0.0653(11) Uani 1 1 d . . .
C8 C 0.4383(4) 0.8931(3) 0.46605(17) 0.0994(18) Uani 1 1 d . . .
H8A H 0.4754 0.8433 0.4576 0.149 Uiso 1 1 calc R . .
H8B H 0.4690 0.9184 0.4984 0.149 Uiso 1 1 calc R . .
H8C H 0.4336 0.9382 0.4397 0.149 Uiso 1 1 calc R . .
C9 C 0.3452(3) 0.7989(2) 0.51585(12) 0.0719(12) Uani 1 1 d . . .
H9A H 0.2829 0.7743 0.5162 0.108 Uiso 1 1 calc R . .
H9B H 0.3669 0.8321 0.5470 0.108 Uiso 1 1 calc R . .
H9C H 0.3892 0.7508 0.5134 0.108 Uiso 1 1 calc R . .
C10 C 0.2798(5) 0.9418(3) 0.48013(18) 0.132(3) Uani 1 1 d . . .
H10A H 0.2705 0.9813 0.4509 0.198 Uiso 1 1 calc R . .
H10B H 0.3125 0.9736 0.5099 0.198 Uiso 1 1 calc R . .
H10C H 0.2188 0.9214 0.4860 0.198 Uiso 1 1 calc R . .
C11 C 0.0662(3) 0.8226(4) 0.3222(2) 0.117(2) Uani 1 1 d . . .
H11A H 0.0229 0.8261 0.3458 0.175 Uiso 1 1 calc R . .
H11B H 0.0423 0.7800 0.2956 0.175 Uiso 1 1 calc R . .
H11C H 0.0716 0.8807 0.3072 0.175 Uiso 1 1 calc R . .
C12 C 0.71007(19) 0.69827(18) 0.62069(10) 0.0364(6) Uani 1 1 d . . .
C13 C 0.76826(19) 0.68323(19) 0.66806(10) 0.0392(6) Uani 1 1 d . . .
C14 C 0.8033(2) 0.7590(2) 0.69488(14) 0.0593(9) Uani 1 1 d . . .
H14 H 0.8426 0.7515 0.7270 0.071 Uiso 1 1 calc R . .
C15 C 0.7840(3) 0.8447(3) 0.67729(17) 0.0737(12) Uani 1 1 d . . .
C16 C 0.7283(3) 0.8557(2) 0.63036(16) 0.0707(11) Uani 1 1 d . . .
H16 H 0.7155 0.9134 0.6172 0.085 Uiso 1 1 calc R . .
C17 C 0.6907(3) 0.7828(2) 0.60203(13) 0.0533(8) Uani 1 1 d . . .
H17 H 0.6517 0.7911 0.5699 0.064 Uiso 1 1 calc R . .
C18 C 0.7900(2) 0.5900(2) 0.68979(11) 0.0439(7) Uani 1 1 d . . .
C19 C 0.8376(2) 0.5343(2) 0.65387(13) 0.0524(8) Uani 1 1 d . . .
H19A H 0.7926 0.5229 0.6226 0.079 Uiso 1 1 calc R . .
H19B H 0.8589 0.4782 0.6701 0.079 Uiso 1 1 calc R . .
H19C H 0.8916 0.5667 0.6462 0.079 Uiso 1 1 calc R . .
C20 C 0.6998(2) 0.5450(2) 0.69816(13) 0.0575(9) Uani 1 1 d . . .
H20A H 0.6687 0.5825 0.7195 0.086 Uiso 1 1 calc R . .
H20B H 0.7152 0.4880 0.7147 0.086 Uiso 1 1 calc R . .
H20C H 0.6579 0.5358 0.6656 0.086 Uiso 1 1 calc R . .
C21 C 0.8593(3) 0.5912(3) 0.74086(14) 0.0747(11) Uani 1 1 d . . .
H21A H 0.9179 0.6197 0.7367 0.112 Uiso 1 1 calc R . .
H21B H 0.8724 0.5305 0.7527 0.112 Uiso 1 1 calc R . .
H21C H 0.8317 0.6241 0.7656 0.112 Uiso 1 1 calc R . .
C22 C 0.8246(5) 0.9234(3) 0.7099(2) 0.125(2) Uani 1 1 d . . .
H22A H 0.8198 0.9767 0.6890 0.188 Uiso 1 1 calc R . .
H22B H 0.8906 0.9120 0.7244 0.188 Uiso 1 1 calc R . .
H22C H 0.7894 0.9319 0.7370 0.188 Uiso 1 1 calc R . .
C23 C 0.79163(18) 0.68070(17) 0.48420(10) 0.0351(6) Uani 1 1 d . . .
C24 C 0.80492(18) 0.72137(17) 0.43874(10) 0.0349(6) Uani 1 1 d . . .
C25 C 0.8921(2) 0.7072(2) 0.42562(12) 0.0465(7) Uani 1 1 d . . .
H25 H 0.9032 0.7333 0.3954 0.056 Uiso 1 1 calc R . .
C26 C 0.9640(2) 0.6572(2) 0.45394(14) 0.0551(8) Uani 1 1 d . . .
C27 C 0.9489(2) 0.6206(2) 0.49837(14) 0.0521(8) Uani 1 1 d . . .
H27 H 0.9967 0.5866 0.5186 0.063 Uiso 1 1 calc R . .
C28 C 0.8632(2) 0.6334(2) 0.51360(12) 0.0434(7) Uani 1 1 d . . .
H28 H 0.8540 0.6092 0.5447 0.052 Uiso 1 1 calc R . .
C29 C 0.7291(2) 0.77871(18) 0.40640(11) 0.0410(6) Uani 1 1 d . . .
C30 C 0.7063(3) 0.8585(2) 0.43759(14) 0.0602(9) Uani 1 1 d . . .
H30A H 0.7638 0.8920 0.4499 0.090 Uiso 1 1 calc R . .
H30B H 0.6802 0.8374 0.4663 0.090 Uiso 1 1 calc R . .
H30C H 0.6604 0.8965 0.4163 0.090 Uiso 1 1 calc R . .
C31 C 0.6390(2) 0.7251(2) 0.38799(13) 0.0535(8) Uani 1 1 d . . .
H31A H 0.5930 0.7620 0.3661 0.080 Uiso 1 1 calc R . .
H31B H 0.6131 0.7057 0.4171 0.080 Uiso 1 1 calc R . .
H31C H 0.6537 0.6735 0.3691 0.080 Uiso 1 1 calc R . .
C32 C 0.7616(3) 0.8149(3) 0.35934(14) 0.0644(10) Uani 1 1 d . . .
H32A H 0.7736 0.7657 0.3379 0.097 Uiso 1 1 calc R . .
H32B H 0.8193 0.8492 0.3697 0.097 Uiso 1 1 calc R . .
H32C H 0.7126 0.8529 0.3404 0.097 Uiso 1 1 calc R . .
C33 C 1.0554(3) 0.6428(3) 0.4354(2) 0.0901(15) Uani 1 1 d . . .
H33A H 1.0442 0.6489 0.3987 0.135 Uiso 1 1 calc R . .
H33B H 1.0793 0.5835 0.4449 0.135 Uiso 1 1 calc R . .
H33C H 1.1016 0.6868 0.4508 0.135 Uiso 1 1 calc R . .
C34 C 0.65073(18) 0.47469(16) 0.33487(9) 0.0315(5) Uani 1 1 d . . .
C35 C 0.71696(19) 0.42719(17) 0.31327(10) 0.0344(6) Uani 1 1 d . . .
C36 C 0.6909(2) 0.40878(19) 0.26171(11) 0.0412(6) Uani 1 1 d . . .
H36 H 0.7338 0.3770 0.2460 0.049 Uiso 1 1 calc R . .
C37 C 0.6059(2) 0.43420(19) 0.23217(11) 0.0420(7) Uani 1 1 d . . .
C38 C 0.5429(2) 0.48072(19) 0.25500(11) 0.0424(6) Uani 1 1 d . . .
H38 H 0.4842 0.4985 0.2357 0.051 Uiso 1 1 calc R . .
C39 C 0.5658(2) 0.50131(19) 0.30601(10) 0.0382(6) Uani 1 1 d . . .
H39 H 0.5228 0.5339 0.3212 0.046 Uiso 1 1 calc R . .
C40 C 0.8123(2) 0.3988(2) 0.34454(12) 0.0448(7) Uani 1 1 d . . .
C41 C 0.7985(2) 0.3349(2) 0.38715(13) 0.0543(8) Uani 1 1 d . . .
H41A H 0.8597 0.3131 0.4045 0.081 Uiso 1 1 calc R . .
H41B H 0.7595 0.2851 0.3727 0.081 Uiso 1 1 calc R . .
H41C H 0.7677 0.3661 0.4112 0.081 Uiso 1 1 calc R . .
C42 C 0.8683(2) 0.4807(3) 0.36710(15) 0.0610(9) Uani 1 1 d . . .
H42A H 0.8342 0.5107 0.3902 0.091 Uiso 1 1 calc R . .
H42B H 0.8761 0.5210 0.3399 0.091 Uiso 1 1 calc R . .
H42C H 0.9300 0.4622 0.3855 0.091 Uiso 1 1 calc R . .
C43 C 0.8717(3) 0.3502(3) 0.31136(15) 0.0721(11) Uani 1 1 d . . .
H43A H 0.8820 0.3892 0.2840 0.108 Uiso 1 1 calc R . .
H43B H 0.8386 0.2970 0.2971 0.108 Uiso 1 1 calc R . .
H43C H 0.9323 0.3337 0.3320 0.108 Uiso 1 1 calc R . .
C44 C 0.5831(3) 0.4116(3) 0.17648(12) 0.0640(10) Uani 1 1 d . . .
H44A H 0.6152 0.4531 0.1577 0.096 Uiso 1 1 calc R . .
H44B H 0.5152 0.4157 0.1643 0.096 Uiso 1 1 calc R . .
H44C H 0.6042 0.3514 0.1714 0.096 Uiso 1 1 calc R . .
C1S C 0.5233(4) 0.1451(3) 0.34502(18) 0.0802(13) Uani 1 1 d . . .
H1S H 0.4966 0.1279 0.3730 0.096 Uiso 1 1 calc R . .
C2S C 0.6132(4) 0.1214(4) 0.3434(2) 0.1055(18) Uani 1 1 d . . .
H2S H 0.6484 0.0881 0.3703 0.127 Uiso 1 1 calc R . .
C3S C 0.6527(5) 0.1449(5) 0.3037(3) 0.124(3) Uani 1 1 d . . .
H3S H 0.7153 0.1279 0.3027 0.149 Uiso 1 1 calc R . .
C4S C 0.6021(6) 0.1933(4) 0.2652(3) 0.125(3) Uani 1 1 d . . .
H4S H 0.6292 0.2099 0.2373 0.150 Uiso 1 1 calc R . .
C5S C 0.5105(5) 0.2180(3) 0.2671(2) 0.1067(19) Uani 1 1 d . . .
H5S H 0.4753 0.2522 0.2407 0.128 Uiso 1 1 calc R . .
C6S C 0.4712(4) 0.1931(3) 0.30714(19) 0.0841(13) Uani 1 1 d . . .
H6S H 0.4085 0.2090 0.3084 0.101 Uiso 1 1 calc R . .
C7S C -0.0279(4) 0.8483(4) 0.5494(2) 0.184(3) Uani 1 1 d GU . .
H7S H -0.0679 0.8157 0.5239 0.221 Uiso 1 1 calc R . .
C8S C -0.0394(4) 0.8427(4) 0.5992(3) 0.185(3) Uani 1 1 d GU . .
H8S H -0.0872 0.8063 0.6077 0.222 Uiso 1 1 calc R . .
C9S C 0.0191(5) 0.8904(5) 0.6364(2) 0.208(3) Uani 1 1 d GU . .
H9S H 0.0113 0.8866 0.6704 0.250 Uiso 1 1 calc R . .
C10S C 0.0890(5) 0.9438(5) 0.6239(2) 0.218(3) Uani 1 1 d GU . .
H10S H 0.1289 0.9764 0.6494 0.262 Uiso 1 1 calc R . .
C11S C 0.1004(5) 0.9494(5) 0.5741(3) 0.249(4) Uani 1 1 d GU . .
H11S H 0.1482 0.9858 0.5656 0.298 Uiso 1 1 calc R . .
C12S C 0.0420(5) 0.9017(5) 0.53688(19) 0.250(4) Uani 1 1 d GU . .
H12S H 0.0498 0.9055 0.5029 0.299 Uiso 1 1 calc R . .
Ge1 Ge 0.442395(17) 0.602559(16) 0.458110(9) 0.02522(7) Uani 1 1 d . . .
Ge2 Ge 0.651888(17) 0.603268(17) 0.527084(10) 0.02703(7) Uani 1 1 d . . .
Ge3 Ge 0.596971(17) 0.469978(16) 0.429552(9) 0.02696(7) Uani 1 1 d . . .
Ge4 Ge 0.701736(17) 0.450098(17) 0.513226(10) 0.02929(7) Uani 1 1 d . . .
N1 N 0.53421(15) 0.36383(14) 0.39439(8) 0.0339(5) Uani 1 1 d . . .
H1A H 0.4749 0.3595 0.4005 0.051 Uiso 1 1 calc R . .
H1B H 0.5672 0.3146 0.4060 0.051 Uiso 1 1 calc R . .
H1C H 0.5319 0.3690 0.3606 0.051 Uiso 1 1 calc R . .
O1 O 0.42296(12) 0.70915(11) 0.42873(7) 0.0331(4) Uani 1 1 d . . .
O2 O 0.53165(11) 0.63349(11) 0.51049(6) 0.0311(4) Uani 1 1 d . . .
O3 O 0.49781(12) 0.54060(11) 0.41556(6) 0.0313(4) Uani 1 1 d . . .
O4 O 0.66732(13) 0.62636(12) 0.59418(7) 0.0360(4) Uani 1 1 d . . .
O5 O 0.70711(13) 0.69190(12) 0.49982(7) 0.0396(4) Uani 1 1 d . . .
O6 O 0.67154(12) 0.49534(12) 0.38579(6) 0.0334(4) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
N N 0.0061 0.0033 '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
O1 C1 C6 118.5(2) . . ?
O1 C1 C2 120.4(2) . . ?
C6 C1 C2 121.0(3) . . ?
C3 C2 C1 115.6(3) . . ?
C3 C2 C7 122.5(3) . . ?
C1 C2 C7 121.9(3) . . ?
C4 C3 C2 124.3(3) . . ?
C4 C3 H3 117.8 . . ?
C2 C3 H3 117.8 . . ?
C3 C4 C5 118.1(3) . . ?
C3 C4 C11 120.8(5) . . ?
C5 C4 C11 121.1(5) . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 120.7(3) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C8 C7 C2 110.9(3) . . ?
C8 C7 C9 110.0(4) . . ?
C2 C7 C9 109.1(3) . . ?
C8 C7 C10 108.9(4) . . ?
C2 C7 C10 111.5(4) . . ?
C9 C7 C10 106.4(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C12 C17 120.0(3) . . ?
O4 C12 C13 118.3(2) . . ?
C17 C12 C13 121.6(3) . . ?
C14 C13 C12 115.6(3) . . ?
C14 C13 C18 121.8(3) . . ?
C12 C13 C18 122.5(2) . . ?
C15 C14 C13 123.9(4) . . ?
C15 C14 H14 118.0 . . ?
C13 C14 H14 118.0 . . ?
C16 C15 C14 118.1(3) . . ?
C16 C15 C22 121.9(4) . . ?
C14 C15 C22 120.0(5) . . ?
C15 C16 C17 120.6(4) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C12 C17 C16 120.1(3) . . ?
C12 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C20 C18 C13 110.2(3) . . ?
C20 C18 C21 107.6(3) . . ?
C13 C18 C21 112.4(3) . . ?
C20 C18 C19 110.4(3) . . ?
C13 C18 C19 110.2(2) . . ?
C21 C18 C19 105.9(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C22 H22A 109.5 . . ?
C15 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C15 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 O5 120.1(2) . . ?
C28 C23 C24 120.7(2) . . ?
O5 C23 C24 119.1(2) . . ?
C25 C24 C23 115.7(3) . . ?
C25 C24 C29 121.9(2) . . ?
C23 C24 C29 122.4(2) . . ?
C26 C25 C24 124.4(3) . . ?
C26 C25 H25 117.8 . . ?
C24 C25 H25 117.8 . . ?
C27 C26 C25 118.0(3) . . ?
C27 C26 C33 121.5(3) . . ?
C25 C26 C33 120.4(3) . . ?
C26 C27 C28 120.0(3) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C23 C28 C27 121.1(3) . . ?
C23 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C24 C29 C31 110.9(2) . . ?
C24 C29 C32 111.8(2) . . ?
C31 C29 C32 107.3(3) . . ?
C24 C29 C30 109.7(3) . . ?
C31 C29 C30 109.3(3) . . ?
C32 C29 C30 107.7(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C33 H33A 109.5 . . ?
C26 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C26 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O6 C34 C39 119.6(2) . . ?
O6 C34 C35 119.2(2) . . ?
C39 C34 C35 121.2(2) . . ?
C36 C35 C34 115.9(3) . . ?
C36 C35 C40 122.3(2) . . ?
C34 C35 C40 121.8(2) . . ?
C37 C36 C35 123.9(2) . . ?
C37 C36 H36 118.0 . . ?
C35 C36 H36 118.0 . . ?
C36 C37 C38 118.2(3) . . ?
C36 C37 C44 120.6(3) . . ?
C38 C37 C44 121.2(3) . . ?
C37 C38 C39 120.1(3) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C34 C39 C38 120.7(2) . . ?
C34 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C35 C40 C42 110.1(3) . . ?
C35 C40 C43 111.0(3) . . ?
C42 C40 C43 107.5(3) . . ?
C35 C40 C41 110.7(2) . . ?
C42 C40 C41 110.0(3) . . ?
C43 C40 C41 107.4(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C37 C44 H44A 109.5 . . ?
C37 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C37 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C6S C1S C2S 121.0(5) . . ?
C6S C1S H1S 119.5 . . ?
C2S C1S H1S 119.5 . . ?
C3S C2S C1S 120.5(7) . . ?
C3S C2S H2S 119.7 . . ?
C1S C2S H2S 119.7 . . ?
C2S C3S C4S 119.7(7) . . ?
C2S C3S H3S 120.2 . . ?
C4S C3S H3S 120.2 . . ?
C3S C4S C5S 119.6(6) . . ?
C3S C4S H4S 120.2 . . ?
C5S C4S H4S 120.2 . . ?
C6S C5S C4S 120.1(6) . . ?
C6S C5S H5S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C1S C6S C5S 119.1(5) . . ?
C1S C6S H6S 120.5 . . ?
C5S C6S H6S 120.5 . . ?
C8S C7S C12S 120.0 . . ?
C8S C7S H7S 120.0 . . ?
C12S C7S H7S 120.0 . . ?
C7S C8S C9S 120.0 . . ?
C7S C8S H8S 120.0 . . ?
C9S C8S H8S 120.0 . . ?
C10S C9S C8S 120.0 . . ?
C10S C9S H9S 120.0 . . ?
C8S C9S H9S 120.0 . . ?
C9S C10S C11S 120.0 . . ?
C9S C10S H10S 120.0 . . ?
C11S C10S H10S 120.0 . . ?
C12S C11S C10S 120.0 . . ?
C12S C11S H11S 120.0 . . ?
C10S C11S H11S 120.0 . . ?
C11S C12S C7S 120.0 . . ?
C11S C12S H12S 120.0 . . ?
C7S C12S H12S 120.0 . . ?
O2 Ge1 O3 107.39(9) . . ?
O2 Ge1 O1 98.21(9) . . ?
O3 Ge1 O1 103.84(9) . . ?
O2 Ge1 Ge4 111.19(7) . 3_666 ?
O3 Ge1 Ge4 122.56(6) . 3_666 ?
O1 Ge1 Ge4 110.73(6) . 3_666 ?
O2 Ge2 O5 101.45(9) . . ?
O2 Ge2 O4 97.44(8) . . ?
O5 Ge2 O4 106.64(9) . . ?
O2 Ge2 Ge4 120.26(6) . . ?
O5 Ge2 Ge4 118.17(7) . . ?
O4 Ge2 Ge4 110.29(6) . . ?
O3 Ge3 O6 107.36(9) . . ?
O3 Ge3 N1 96.10(10) . . ?
O6 Ge3 N1 97.88(9) . . ?
O3 Ge3 Ge4 126.57(6) . . ?
O6 Ge3 Ge4 106.49(7) . . ?
N1 Ge3 Ge4 118.58(7) . . ?
Ge2 Ge4 Ge3 83.03(2) . . ?
Ge2 Ge4 Ge1 88.04(3) . 3_666 ?
Ge3 Ge4 Ge1 85.28(4) . 3_666 ?
Ge3 N1 H1A 109.5 . . ?
Ge3 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
Ge3 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C1 O1 Ge1 122.83(15) . . ?
Ge2 O2 Ge1 131.30(10) . . ?
Ge3 O3 Ge1 128.69(10) . . ?
C12 O4 Ge2 128.70(16) . . ?
C23 O5 Ge2 121.77(16) . . ?
C34 O6 Ge3 124.20(16) . . ?
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
C1 O1 1.379(3) . ?
C1 C6 1.383(4) . ?
C1 C2 1.407(4) . ?
C2 C3 1.405(5) . ?
C2 C7 1.540(5) . ?
C3 C4 1.375(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(6) . ?
C4 C11 1.525(5) . ?
C5 C6 1.390(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.537(6) . ?
C7 C9 1.549(5) . ?
C7 C10 1.556(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 O4 1.385(3) . ?
C12 C17 1.386(4) . ?
C12 C13 1.412(4) . ?
C13 C14 1.401(4) . ?
C13 C18 1.541(4) . ?
C14 C15 1.394(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(6) . ?
C15 C22 1.532(5) . ?
C16 C17 1.395(5) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C20 1.532(4) . ?
C18 C21 1.545(5) . ?
C18 C19 1.546(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
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 C28 1.382(4) . ?
C23 O5 1.384(3) . ?
C23 C24 1.421(4) . ?
C24 C25 1.396(4) . ?
C24 C29 1.538(4) . ?
C25 C26 1.394(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(5) . ?
C26 C33 1.523(5) . ?
C27 C28 1.398(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C31 1.540(4) . ?
C29 C32 1.541(4) . ?
C29 C30 1.546(4) . ?
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 O6 1.388(3) . ?
C34 C39 1.388(4) . ?
C34 C35 1.415(3) . ?
C35 C36 1.401(4) . ?
C35 C40 1.539(4) . ?
C36 C37 1.390(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(4) . ?
C37 C44 1.518(4) . ?
C38 C39 1.391(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C42 1.544(5) . ?
C40 C43 1.547(4) . ?
C40 C41 1.547(4) . ?
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 . ?
C1S C6S 1.361(7) . ?
C1S C2S 1.364(7) . ?
C1S H1S 0.9500 . ?
C2S C3S 1.360(9) . ?
C2S H2S 0.9500 . ?
C3S C4S 1.367(9) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.394(9) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.370(7) . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
C7S C8S 1.3900 . ?
C7S C12S 1.3900 . ?
C7S H7S 0.9500 . ?
C8S C9S 1.3900 . ?
C8S H8S 0.9500 . ?
C9S C10S 1.3900 . ?
C9S H9S 0.9500 . ?
C10S C11S 1.3900 . ?
C10S H10S 0.9500 . ?
C11S C12S 1.3900 . ?
C11S H11S 0.9500 . ?
C12S H12S 0.9500 . ?
Ge1 O2 1.7900(19) . ?
Ge1 O3 1.7916(17) . ?
Ge1 O1 1.7988(19) . ?
Ge1 Ge4 2.4993(12) 3_666 ?
Ge2 O2 1.7787(19) . ?
Ge2 O5 1.7943(19) . ?
Ge2 O4 1.819(2) . ?
Ge2 Ge4 2.4821(14) . ?
Ge3 O3 1.7767(18) . ?
Ge3 O6 1.7926(18) . ?
Ge3 N1 1.998(2) . ?
Ge3 Ge4 2.4915(12) . ?
Ge4 Ge1 2.4993(12) 3_666 ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O4 0.91 2.11 3.007(3) 168.2 3_666
N1 H1A O2 0.91 2.43 2.911(3) 113.2 3_666
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139126976
