#------------------------------------------------------------------------------
#$Date: 2025-08-22 01:24:23 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301857 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/84/7118412.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_7118412
loop_
_publ_author_name
'Bochao Su'
'Rakesh Ganguly'
'Yongxin Li'
'Rei Kinjo'
_publ_section_title
;
 Synthesis, characterization, and electronic structures of a methyl
 germyliumylidene ion and germylone-group VI metal complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              613
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C35 H48 F3 Ge N3 O3 S'
_chemical_formula_weight         720.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2015-10-06 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.166(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7454(9)
_cell_length_b                   24.4796(19)
_cell_length_c                   13.3037(10)
_cell_measurement_reflns_used    4716
_cell_measurement_temperature    103.(2)
_cell_measurement_theta_max      24.0630
_cell_measurement_theta_min      2.5377
_cell_volume                     3462.0(5)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      103.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            40551
_diffrn_reflns_theta_full        28.44
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         3.02
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/3 (Bruker AXS Inc.)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.357
_refine_diff_density_min         -0.664
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         8645
_refine_ls_number_restraints     531
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0525P)²+1.9303P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                6433
_reflns_number_total             8645
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc08665e2.cif
_cod_data_source_block           rei134
_cod_database_code               7118412
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.7890(2) 0.15126(11) 0.4121(2) 0.0187(5) Uani d . . . 1.0 . .
H H1A 0.8529 0.1415 0.4861 0.028 Uiso calc U . R 1.0 . .
H H1B 0.7923 0.1906 0.4005 0.028 Uiso calc U . R 1.0 . .
H H1C 0.8053 0.1314 0.3556 0.028 Uiso calc U . R 1.0 . .
C C2 0.5739(2) 0.06700(10) 0.2947(2) 0.0140(5) Uani d . . . 1.0 . .
C C3 0.5075(2) -0.01376(10) 0.1951(2) 0.0194(5) Uani d . . . 1.0 . .
H H3A 0.4406 -0.0347 0.2046 0.023 Uiso calc U . R 1.0 . .
H H3B 0.5557 -0.0387 0.1691 0.023 Uiso calc U . R 1.0 . .
C C4 0.4523(2) 0.03378(10) 0.1146(2) 0.0156(5) Uani d . . . 1.0 . .
H H4A 0.4922 0.037 0.0626 0.019 Uiso calc U . R 1.0 . .
H H4B 0.3602 0.0299 0.0716 0.019 Uiso calc U . R 1.0 . .
C C5 0.6724(2) -0.01890(10) 0.3982(2) 0.0141(5) Uani d U . D 1.0 . .
C C6 0.5921(4) -0.06644(16) 0.4101(3) 0.0219(8) Uani d U P D 0.713(3) A 1
H H6A 0.5197 -0.0517 0.4212 0.026 Uiso calc U P R 0.713(3) A 1
H H6B 0.5591 -0.0889 0.3417 0.026 Uiso calc U P R 0.713(3) A 1
C C7 0.7810(3) -0.04034(17) 0.3791(3) 0.0215(8) Uani d U P D 0.713(3) A 1
H H7A 0.8311 -0.0096 0.3709 0.026 Uiso calc U P R 0.713(3) A 1
H H7B 0.7497 -0.0623 0.3101 0.026 Uiso calc U P R 0.713(3) A 1
C C8 0.7184(3) 0.01560(14) 0.5044(3) 0.0177(7) Uani d U P D 0.713(3) A 1
H H8A 0.6455 0.0297 0.5154 0.021 Uiso calc U P R 0.713(3) A 1
H H8B 0.7677 0.0471 0.498 0.021 Uiso calc U P R 0.713(3) A 1
C C9 0.7225(4) -0.06774(19) 0.6153(4) 0.0239(9) Uani d U P . 0.713(3) A 1
H H9A 0.775 -0.0908 0.6796 0.029 Uiso calc U P R 0.713(3) A 1
H H9B 0.6509 -0.0535 0.6281 0.029 Uiso calc U P R 0.713(3) A 1
C C10 0.6742(5) -0.10148(19) 0.5095(4) 0.0263(9) Uani d U P . 0.713(3) A 1
H H10 0.6233 -0.1327 0.5168 0.032 Uiso calc U P R 0.713(3) A 1
C C11 0.7835(5) -0.12347(18) 0.4894(4) 0.0292(10) Uani d U P . 0.713(3) A 1
H H11A 0.7511 -0.1453 0.4202 0.035 Uiso calc U P R 0.713(3) A 1
H H11B 0.8359 -0.1476 0.5516 0.035 Uiso calc U P R 0.713(3) A 1
C C12 0.8639(4) -0.07624(18) 0.4795(4) 0.0246(8) Uani d U P . 0.713(3) A 1
H H12 0.9366 -0.0911 0.4676 0.03 Uiso calc U P R 0.713(3) A 1
C C13 0.9125(4) -0.0424(2) 0.5856(4) 0.0211(8) Uani d U P . 0.713(3) A 1
H H13A 0.9642 -0.0117 0.5796 0.025 Uiso calc U P R 0.713(3) A 1
H H13B 0.9659 -0.0653 0.6497 0.025 Uiso calc U P R 0.713(3) A 1
C C14 0.8008(4) -0.02014(18) 0.6034(4) 0.0185(9) Uani d U P . 0.713(3) A 1
H H14 0.8326 0.0024 0.6727 0.022 Uiso calc U P R 0.713(3) A 1
C C6A 0.6017(8) -0.0341(4) 0.4632(8) 0.0206(15) Uani d U P D 0.287(3) A 2
H H6A1 0.5264 -0.0554 0.4155 0.025 Uiso calc U P R 0.287(3) A 2
H H6A2 0.5729 -0.0005 0.4867 0.025 Uiso calc U P R 0.287(3) A 2
C C7A 0.7231(9) -0.0723(4) 0.3632(8) 0.0217(15) Uani d U P D 0.287(3) A 2
H H7A1 0.7717 -0.0619 0.3209 0.026 Uiso calc U P R 0.287(3) A 2
H H7A2 0.6512 -0.0952 0.3147 0.026 Uiso calc U P R 0.287(3) A 2
C C8A 0.7950(8) 0.0129(4) 0.4716(8) 0.0225(17) Uani d U P D 0.287(3) A 2
H H8A1 0.7724 0.0483 0.4943 0.027 Uiso calc U P R 0.287(3) A 2
H H8A2 0.8432 0.0206 0.4277 0.027 Uiso calc U P R 0.287(3) A 2
C C9A 0.9191(10) -0.0721(4) 0.5431(10) 0.0226(16) Uani d U P . 0.287(3) A 2
H H9A1 0.9724 -0.0935 0.6099 0.027 Uiso calc U P R 0.287(3) A 2
H H9A2 0.9706 -0.0631 0.5027 0.027 Uiso calc U P R 0.287(3) A 2
C C10A 0.8105(11) -0.1062(5) 0.4707(9) 0.0195(16) Uani d U P . 0.287(3) A 2
H H10A 0.8402 -0.1406 0.449 0.023 Uiso calc U P R 0.287(3) A 2
C C11A 0.6825(10) -0.0682(5) 0.5667(10) 0.0215(16) Uani d U P . 0.287(3) A 2
H H11C 0.6335 -0.0777 0.6101 0.026 Uiso calc U P R 0.287(3) A 2
C C12A 0.7260(11) -0.1193(4) 0.5294(9) 0.0209(17) Uani d U P . 0.287(3) A 2
H H12A 0.6517 -0.1401 0.4782 0.025 Uiso calc U P R 0.287(3) A 2
H H12B 0.773 -0.1426 0.5949 0.025 Uiso calc U P R 0.287(3) A 2
C C13A 0.8794(11) -0.0208(5) 0.5782(9) 0.0220(17) Uani d U P . 0.287(3) A 2
H H13C 0.9547 0.001 0.627 0.026 Uiso calc U P R 0.287(3) A 2
C C14A 0.7984(12) -0.0326(5) 0.6371(10) 0.0221(18) Uani d U P . 0.287(3) A 2
H H14A 0.7692 0.0024 0.6554 0.027 Uiso calc U P R 0.287(3) A 2
H H14B 0.8491 -0.0517 0.7077 0.027 Uiso calc U P R 0.287(3) A 2
C C15 0.4490(2) 0.13562(10) 0.1687(2) 0.0137(5) Uani d . . . 1.0 . .
C C16 0.3346(2) 0.14932(10) 0.0590(2) 0.0148(5) Uani d . . . 1.0 . .
C C17 0.3559(2) 0.12793(11) -0.0417(2) 0.0175(5) Uani d . . . 1.0 . .
H H17A 0.3033 0.1488 -0.1083 0.026 Uiso calc U . R 1.0 . .
H H17B 0.3332 0.0892 -0.0537 0.026 Uiso calc U . R 1.0 . .
H H17C 0.4446 0.1324 -0.0267 0.026 Uiso calc U . R 1.0 . .
C C18 0.2188(2) 0.12179(10) 0.0654(2) 0.0177(5) Uani d . . . 1.0 . .
H H18A 0.2073 0.1365 0.1289 0.026 Uiso calc U . R 1.0 . .
H H18B 0.2325 0.0823 0.0745 0.026 Uiso calc U . R 1.0 . .
H H18C 0.1435 0.1292 -0.0031 0.026 Uiso calc U . R 1.0 . .
C C19 0.3044(2) 0.21037(10) 0.0397(2) 0.0183(5) Uani d . . . 1.0 . .
H H19A 0.2291 0.2154 -0.0301 0.027 Uiso calc U . R 1.0 . .
H H19B 0.3755 0.2295 0.0355 0.027 Uiso calc U . R 1.0 . .
H H19C 0.2891 0.2252 0.1013 0.027 Uiso calc U . R 1.0 . .
C C20 0.5083(2) 0.22663(10) 0.2526(2) 0.0147(5) Uani d . . . 1.0 . .
C C21 0.5805(2) 0.25616(10) 0.2099(2) 0.0160(5) Uani d . . . 1.0 . .
C C22 0.6526(3) 0.22748(11) 0.1546(2) 0.0226(6) Uani d . . . 1.0 . .
H H22A 0.5936 0.2141 0.0814 0.034 Uiso calc U . R 1.0 . .
H H22B 0.699 0.1966 0.2005 0.034 Uiso calc U . R 1.0 . .
H H22C 0.7118 0.2531 0.1458 0.034 Uiso calc U . R 1.0 . .
C C23 0.5781(2) 0.31267(11) 0.2144(2) 0.0186(5) Uani d . . . 1.0 . .
H H23 0.6261 0.3332 0.1856 0.022 Uiso calc U . R 1.0 . .
C C24 0.5072(2) 0.34039(10) 0.2600(2) 0.0192(5) Uani d . . . 1.0 . .
C C25 0.5018(3) 0.40212(11) 0.2592(2) 0.0282(7) Uani d . . . 1.0 . .
H H25A 0.4557 0.4151 0.1827 0.042 Uiso calc U . R 1.0 . .
H H25B 0.5875 0.4169 0.2903 0.042 Uiso calc U . R 1.0 . .
H H25C 0.4588 0.4144 0.3041 0.042 Uiso calc U . R 1.0 . .
C C26 0.4395(2) 0.30974(10) 0.3040(2) 0.0184(5) Uani d . . . 1.0 . .
H H26 0.3923 0.3281 0.3367 0.022 Uiso calc U . R 1.0 . .
C C27 0.4390(2) 0.25292(10) 0.3016(2) 0.0159(5) Uani d . . . 1.0 . .
C C28 0.3582(2) 0.22137(11) 0.3441(2) 0.0202(6) Uani d . . . 1.0 . .
H H28A 0.2918 0.2022 0.2822 0.03 Uiso calc U . R 1.0 . .
H H28B 0.3199 0.2467 0.3779 0.03 Uiso calc U . R 1.0 . .
H H28C 0.4102 0.1948 0.3997 0.03 Uiso calc U . R 1.0 . .
C C29 0.6033(3) 0.17770(13) 0.7528(3) 0.0361(8) Uani d . . . 1.0 . .
H H29 0.6412 0.1429 0.7586 0.043 Uiso calc U . R 1.0 . .
C C30 0.5779(3) 0.19674(14) 0.8377(3) 0.0370(8) Uani d . . . 1.0 . .
H H30 0.5978 0.1752 0.9024 0.044 Uiso calc U . R 1.0 . .
C C31 0.5233(3) 0.24730(14) 0.8290(3) 0.0349(7) Uani d . . . 1.0 . .
H H31 0.506 0.2605 0.8882 0.042 Uiso calc U . R 1.0 . .
C C32 0.4933(3) 0.27897(13) 0.7360(3) 0.0302(7) Uani d . . . 1.0 . .
H H32 0.4553 0.3137 0.7307 0.036 Uiso calc U . R 1.0 . .
C C33 0.5191(3) 0.25978(14) 0.6501(3) 0.0333(7) Uani d . . . 1.0 . .
H H33 0.4992 0.2814 0.5855 0.04 Uiso calc U . R 1.0 . .
C C34 0.5740(3) 0.20897(15) 0.6586(3) 0.0385(8) Uani d . . . 1.0 . .
H H34 0.5916 0.1956 0.5996 0.046 Uiso calc U . R 1.0 . .
C C35 0.8779(3) 0.06258(12) 0.0397(3) 0.0285(7) Uani d . . . 1.0 . .
F F1 0.8376(2) 0.03159(9) -0.05117(18) 0.0546(6) Uani d . . . 1.0 . .
F F2 0.89577(19) 0.11265(8) 0.01042(18) 0.0467(5) Uani d . . . 1.0 . .
F F3 0.98956(18) 0.04382(10) 0.1108(2) 0.0601(6) Uani d . . . 1.0 . .
Ge Ge1 0.61893(2) 0.13133(2) 0.40015(2) 0.01504(8) Uani d . . . 1.0 . .
N N1 0.59093(19) 0.01393(8) 0.29956(17) 0.0153(4) Uani d . . . 1.0 . .
N N2 0.48387(19) 0.08098(8) 0.19120(17) 0.0139(4) Uani d . . . 1.0 . .
N N3 0.51358(18) 0.16780(8) 0.25140(17) 0.0136(4) Uani d . . . 1.0 . .
O O1 0.65230(18) 0.08226(8) 0.01110(17) 0.0301(5) Uani d . . . 1.0 . .
O O2 0.8214(2) 0.09867(9) 0.19377(17) 0.0331(5) Uani d . . . 1.0 . .
O O3 0.75945(19) 0.00591(8) 0.12786(16) 0.0269(4) Uani d . . . 1.0 . .
S S2 0.76536(6) 0.06245(3) 0.10101(5) 0.01677(14) Uani d . . . 1.0 . .
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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
Ge1 C1 H1A . . 109.5
Ge1 C1 H1B . . 109.5
H1A C1 H1B . . 109.5
Ge1 C1 H1C . . 109.5
H1A C1 H1C . . 109.5
H1B C1 H1C . . 109.5
N1 C2 N2 . . 109.4(2)
N1 C2 Ge1 . . 138.29(19)
N2 C2 Ge1 . . 111.30(17)
N1 C3 C4 . . 102.93(19)
N1 C3 H3A . . 111.2
C4 C3 H3A . . 111.2
N1 C3 H3B . . 111.2
C4 C3 H3B . . 111.2
H3A C3 H3B . . 109.1
N2 C4 C3 . . 101.81(19)
N2 C4 H4A . . 111.4
C3 C4 H4A . . 111.4
N2 C4 H4B . . 111.4
C3 C4 H4B . . 111.4
H4A C4 H4B . . 109.3
C6A C5 N1 . . 109.9(4)
N1 C5 C7 . . 108.3(2)
N1 C5 C8 . . 110.9(2)
C7 C5 C8 . . 111.0(3)
N1 C5 C6 . . 107.7(2)
C7 C5 C6 . . 110.7(3)
C8 C5 C6 . . 108.2(3)
C6A C5 C8A . . 111.0(6)
N1 C5 C8A . . 111.0(4)
C6A C5 C7A . . 109.8(6)
N1 C5 C7A . . 111.5(4)
C8A C5 C7A . . 103.5(5)
C10 C6 C5 . . 108.8(3)
C10 C6 H6A . . 109.9
C5 C6 H6A . . 109.9
C10 C6 H6B . . 109.9
C5 C6 H6B . . 109.9
H6A C6 H6B . . 108.3
C5 C7 C12 . . 108.7(3)
C5 C7 H7A . . 109.9
C12 C7 H7A . . 109.9
C5 C7 H7B . . 109.9
C12 C7 H7B . . 109.9
H7A C7 H7B . . 108.3
C5 C8 C14 . . 108.9(3)
C5 C8 H8A . . 109.9
C14 C8 H8A . . 109.9
C5 C8 H8B . . 109.9
C14 C8 H8B . . 109.9
H8A C8 H8B . . 108.3
C10 C9 C14 . . 108.8(4)
C10 C9 H9A . . 109.9
C14 C9 H9A . . 109.9
C10 C9 H9B . . 109.9
C14 C9 H9B . . 109.9
H9A C9 H9B . . 108.3
C9 C10 C11 . . 110.2(4)
C9 C10 C6 . . 110.3(4)
C11 C10 C6 . . 108.4(4)
C9 C10 H10 . . 109.3
C11 C10 H10 . . 109.3
C6 C10 H10 . . 109.3
C10 C11 C12 . . 110.2(4)
C10 C11 H11A . . 109.6
C12 C11 H11A . . 109.6
C10 C11 H11B . . 109.6
C12 C11 H11B . . 109.6
H11A C11 H11B . . 108.1
C13 C12 C11 . . 109.4(4)
C13 C12 C7 . . 109.9(4)
C11 C12 C7 . . 108.5(4)
C13 C12 H12 . . 109.7
C11 C12 H12 . . 109.7
C7 C12 H12 . . 109.7
C12 C13 C14 . . 109.2(3)
C12 C13 H13A . . 109.8
C14 C13 H13A . . 109.8
C12 C13 H13B . . 109.8
C14 C13 H13B . . 109.8
H13A C13 H13B . . 108.3
C13 C14 C9 . . 109.7(4)
C13 C14 C8 . . 109.8(4)
C9 C14 C8 . . 109.6(4)
C13 C14 H14 . . 109.2
C9 C14 H14 . . 109.2
C8 C14 H14 . . 109.2
C5 C6A C11A . . 111.9(7)
C5 C6A H6A1 . . 109.2
C11A C6A H6A1 . . 109.2
C5 C6A H6A2 . . 109.2
C11A C6A H6A2 . . 109.2
H6A1 C6A H6A2 . . 107.9
C5 C7A C10A . . 110.2(7)
C5 C7A H7A1 . . 109.6
C10A C7A H7A1 . . 109.6
C5 C7A H7A2 . . 109.6
C10A C7A H7A2 . . 109.6
H7A1 C7A H7A2 . . 108.1
C5 C8A C13A . . 111.2(7)
C5 C8A H8A1 . . 109.4
C13A C8A H8A1 . . 109.4
C5 C8A H8A2 . . 109.4
C13A C8A H8A2 . . 109.4
H8A1 C8A H8A2 . . 108.0
C13A C9A C10A . . 112.4(9)
C13A C9A H9A1 . . 109.1
C10A C9A H9A1 . . 109.1
C13A C9A H9A2 . . 109.1
C10A C9A H9A2 . . 109.1
H9A1 C9A H9A2 . . 107.9
C9A C10A C12A . . 110.5(9)
C9A C10A C7A . . 109.8(10)
C12A C10A C7A . . 104.9(9)
C9A C10A H10A . . 110.5
C12A C10A H10A . . 110.5
C7A C10A H10A . . 110.5
C12A C11A C6A . . 108.6(10)
C12A C11A C14A . . 109.3(9)
C6A C11A C14A . . 106.5(9)
C12A C11A H11C . . 110.8
C6A C11A H11C . . 110.8
C14A C11A H11C . . 110.8
C11A C12A C10A . . 112.1(9)
C11A C12A H12A . . 109.2
C10A C12A H12A . . 109.2
C11A C12A H12B . . 109.2
C10A C12A H12B . . 109.2
H12A C12A H12B . . 107.9
C9A C13A C14A . . 111.0(10)
C9A C13A C8A . . 108.8(9)
C14A C13A C8A . . 106.0(9)
C9A C13A H13C . . 110.3
C14A C13A H13C . . 110.3
C8A C13A H13C . . 110.3
C13A C14A C11A . . 112.5(10)
C13A C14A H14A . . 109.1
C11A C14A H14A . . 109.1
C13A C14A H14B . . 109.1
C11A C14A H14B . . 109.1
H14A C14A H14B . . 107.8
N3 C15 N2 . . 112.8(2)
N3 C15 C16 . . 128.9(2)
N2 C15 C16 . . 118.0(2)
C19 C16 C15 . . 114.7(2)
C19 C16 C18 . . 106.6(2)
C15 C16 C18 . . 106.5(2)
C19 C16 C17 . . 107.1(2)
C15 C16 C17 . . 110.3(2)
C18 C16 C17 . . 111.5(2)
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
C16 C19 H19A . . 109.5
C16 C19 H19B . . 109.5
H19A C19 H19B . . 109.5
C16 C19 H19C . . 109.5
H19A C19 H19C . . 109.5
H19B C19 H19C . . 109.5
C27 C20 C21 . . 121.5(2)
C27 C20 N3 . . 120.1(2)
C21 C20 N3 . . 118.3(2)
C23 C21 C20 . . 118.0(2)
C23 C21 C22 . . 120.8(2)
C20 C21 C22 . . 121.2(2)
C21 C22 H22A . . 109.5
C21 C22 H22B . . 109.5
H22A C22 H22B . . 109.5
C21 C22 H22C . . 109.5
H22A C22 H22C . . 109.5
H22B C22 H22C . . 109.5
C21 C23 C24 . . 122.1(2)
C21 C23 H23 . . 119.0
C24 C23 H23 . . 119.0
C26 C24 C23 . . 118.3(2)
C26 C24 C25 . . 120.9(2)
C23 C24 C25 . . 120.9(2)
C24 C25 H25A . . 109.5
C24 C25 H25B . . 109.5
H25A C25 H25B . . 109.5
C24 C25 H25C . . 109.5
H25A C25 H25C . . 109.5
H25B C25 H25C . . 109.5
C24 C26 C27 . . 121.8(2)
C24 C26 H26 . . 119.1
C27 C26 H26 . . 119.1
C26 C27 C20 . . 118.3(2)
C26 C27 C28 . . 120.0(2)
C20 C27 C28 . . 121.6(2)
C27 C28 H28A . . 109.5
C27 C28 H28B . . 109.5
H28A C28 H28B . . 109.5
C27 C28 H28C . . 109.5
H28A C28 H28C . . 109.5
H28B C28 H28C . . 109.5
C30 C29 C34 . . 120.2(3)
C30 C29 H29 . . 119.9
C34 C29 H29 . . 119.9
C29 C30 C31 . . 119.6(3)
C29 C30 H30 . . 120.2
C31 C30 H30 . . 120.2
C32 C31 C30 . . 121.0(3)
C32 C31 H31 . . 119.5
C30 C31 H31 . . 119.5
C31 C32 C33 . . 119.4(3)
C31 C32 H32 . . 120.3
C33 C32 H32 . . 120.3
C32 C33 C34 . . 119.8(3)
C32 C33 H33 . . 120.1
C34 C33 H33 . . 120.1
C29 C34 C33 . . 120.0(3)
C29 C34 H34 . . 120.0
C33 C34 H34 . . 120.0
F2 C35 F3 . . 107.2(2)
F2 C35 F1 . . 107.4(3)
F3 C35 F1 . . 108.2(3)
F2 C35 S2 . . 111.5(2)
F3 C35 S2 . . 111.3(2)
F1 C35 S2 . . 111.0(2)
C1 Ge1 C2 . . 101.71(10)
C1 Ge1 N3 . . 98.28(9)
C2 Ge1 N3 . . 78.23(9)
C2 N1 C3 . . 112.4(2)
C2 N1 C5 . . 127.3(2)
C3 N1 C5 . . 120.09(19)
C2 N2 C15 . . 119.0(2)
C2 N2 C4 . . 110.84(19)
C15 N2 C4 . . 129.6(2)
C15 N3 C20 . . 127.0(2)
C15 N3 Ge1 . . 116.72(17)
C20 N3 Ge1 . . 115.96(15)
O2 S2 O3 . . 115.77(13)
O2 S2 O1 . . 115.48(13)
O3 S2 O1 . . 113.89(12)
O2 S2 C35 . . 103.25(14)
O3 S2 C35 . . 103.48(13)
O1 S2 C35 . . 102.45(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 Ge1 . 1.996(2)
C1 H1A . 0.98
C1 H1B . 0.98
C1 H1C . 0.98
C2 N1 . 1.312(3)
C2 N2 . 1.375(3)
C2 Ge1 . 2.024(2)
C3 N1 . 1.481(3)
C3 C4 . 1.527(3)
C3 H3A . 0.99
C3 H3B . 0.99
C4 N2 . 1.480(3)
C4 H4A . 0.99
C4 H4B . 0.99
C5 C6A . 1.478(8)
C5 N1 . 1.489(3)
C5 C7 . 1.497(4)
C5 C8 . 1.533(4)
C5 C6 . 1.548(4)
C5 C8A . 1.561(8)
C5 C7A . 1.585(8)
C6 C10 . 1.527(6)
C6 H6A . 0.99
C6 H6B . 0.99
C7 C12 . 1.549(5)
C7 H7A . 0.99
C7 H7B . 0.99
C8 C14 . 1.534(5)
C8 H8A . 0.99
C8 H8B . 0.99
C9 C10 . 1.518(6)
C9 C14 . 1.533(6)
C9 H9A . 0.99
C9 H9B . 0.99
C10 C11 . 1.518(7)
C10 H10 . 1.0
C11 C12 . 1.533(6)
C11 H11A . 0.99
C11 H11B . 0.99
C12 C13 . 1.524(6)
C12 H12 . 1.0
C13 C14 . 1.529(6)
C13 H13A . 0.99
C13 H13B . 0.99
C14 H14 . 1.0
C6A C11A . 1.544(14)
C6A H6A1 . 0.99
C6A H6A2 . 0.99
C7A C10A . 1.593(14)
C7A H7A1 . 0.99
C7A H7A2 . 0.99
C8A C13A . 1.576(14)
C8A H8A1 . 0.99
C8A H8A2 . 0.99
C9A C13A . 1.483(14)
C9A C10A . 1.485(16)
C9A H9A1 . 0.99
C9A H9A2 . 0.99
C10A C12A . 1.536(14)
C10A H10A . 1.0
C11A C12A . 1.513(16)
C11A C14A . 1.551(16)
C11A H11C . 1.0
C12A H12A . 0.99
C12A H12B . 0.99
C13A C14A . 1.495(16)
C13A H13C . 1.0
C14A H14A . 0.99
C14A H14B . 0.99
C15 N3 . 1.302(3)
C15 N2 . 1.394(3)
C15 C16 . 1.543(3)
C16 C19 . 1.532(3)
C16 C18 . 1.553(3)
C16 C17 . 1.555(3)
C17 H17A . 0.98
C17 H17B . 0.98
C17 H17C . 0.98
C18 H18A . 0.98
C18 H18B . 0.98
C18 H18C . 0.98
C19 H19A . 0.98
C19 H19B . 0.98
C19 H19C . 0.98
C20 C27 . 1.398(3)
C20 C21 . 1.404(3)
C20 N3 . 1.442(3)
C21 C23 . 1.385(4)
C21 C22 . 1.511(4)
C22 H22A . 0.98
C22 H22B . 0.98
C22 H22C . 0.98
C23 C24 . 1.397(4)
C23 H23 . 0.95
C24 C26 . 1.390(4)
C24 C25 . 1.512(4)
C25 H25A . 0.98
C25 H25B . 0.98
C25 H25C . 0.98
C26 C27 . 1.391(4)
C26 H26 . 0.95
C27 C28 . 1.508(3)
C28 H28A . 0.98
C28 H28B . 0.98
C28 H28C . 0.98
C29 C30 . 1.368(5)
C29 C34 . 1.381(5)
C29 H29 . 0.95
C30 C31 . 1.376(4)
C30 H30 . 0.95
C31 C32 . 1.373(4)
C31 H31 . 0.95
C32 C33 . 1.382(4)
C32 H32 . 0.95
C33 C34 . 1.384(5)
C33 H33 . 0.95
C34 H34 . 0.95
C35 F2 . 1.330(3)
C35 F3 . 1.330(4)
C35 F1 . 1.332(4)
C35 S2 . 1.825(3)
Ge1 N3 . 2.040(2)
O1 S2 . 1.442(2)
O2 S2 . 1.432(2)
O3 S2 . 1.438(2)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139186800
