#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/16/4301667.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_4301667
loop_
_publ_author_name
'Xinping Wang'
'Chengbao Ni'
'Zhongliang Zhu'
'James C. Fettinger'
'Philip P. Power'
_publ_section_title
;
N-H and N=C Bond Formation via Germanium(III) Diradicaloid Intermediates
and C-S Bond Cleavage in Reactions of the Digermyne Ar'GeGeAr' (Ar'
= C6H3-2,6-(C6H3-2,6-Pri2)2) with Azides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2464
_journal_page_last               2470
_journal_paper_doi               10.1021/ic801713v
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C60 H78 Ge2 N2, 4(C7 H8)'
_chemical_formula_sum            'C88 H110 Ge2 N2'
_chemical_formula_weight         1340.96
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.599(1)
_cell_angle_beta                 102.819(1)
_cell_angle_gamma                103.691(1)
_cell_formula_units_Z            1
_cell_length_a                   12.0284(9)
_cell_length_b                   13.1937(10)
_cell_length_c                   13.6696(10)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.87
_cell_volume                     1875.0(2)
_computing_cell_refinement       'SAINT (7.46A) (Bruker, 2006)'
_computing_data_collection       'Apex2 (2.2-0) (Bruker, 2007)'
_computing_data_reduction        'SAINT (7.46A) (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II 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  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16085
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.8870
_exptl_absorpt_correction_T_min  0.6739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/2 (Sheldrick, 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_meas      0
_exptl_crystal_description       multi-faceted
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.206
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         8567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0586P)²+0.6844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                7652
_reflns_number_total             8567
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801713v_si_001_1.cif
_cod_data_source_block           xp6fmi
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4301667
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.898233(14) 0.881857(13) 0.951838(13) 0.02174(7) Uani 1 1 d . . .
N1 N 1.02169(14) 0.97380(12) 0.90746(12) 0.0251(3) Uani 1 1 d . . .
H1A H 1.073(2) 0.941(2) 0.887(2) 0.050(7) Uiso 1 1 d . . .
H1B H 0.992(2) 0.9918(19) 0.8564(19) 0.033(6) Uiso 1 1 d . . .
C1 C 0.99187(13) 0.78559(12) 0.99800(12) 0.0179(3) Uani 1 1 d . . .
C2 C 0.98318(13) 0.76242(12) 1.09052(12) 0.0184(3) Uani 1 1 d . . .
C3 C 1.03317(13) 0.68564(13) 1.11652(12) 0.0207(3) Uani 1 1 d . . .
H3A H 1.0272 0.6722 1.1795 0.025 Uiso 1 1 calc R . .
C4 C 1.09162(13) 0.62856(13) 1.05119(12) 0.0210(3) Uani 1 1 d . . .
H4A H 1.1283 0.5787 1.0709 0.025 Uiso 1 1 calc R . .
C5 C 1.09575(13) 0.64523(13) 0.95711(12) 0.0201(3) Uani 1 1 d . . .
H5A H 1.1328 0.6043 0.9107 0.024 Uiso 1 1 calc R . .
C6 C 1.04591(13) 0.72178(12) 0.92947(12) 0.0178(3) Uani 1 1 d . . .
C7 C 0.91418(14) 0.81524(13) 1.16027(12) 0.0190(3) Uani 1 1 d . . .
C8 C 0.97602(14) 0.90761(13) 1.26406(13) 0.0217(3) Uani 1 1 d . . .
C9 C 0.90853(16) 0.95716(14) 1.32450(13) 0.0259(3) Uani 1 1 d . . .
H9A H 0.9492 1.0196 1.3942 0.031 Uiso 1 1 calc R . .
C10 C 0.78322(16) 0.91631(15) 1.28401(14) 0.0277(3) Uani 1 1 d . . .
H10A H 0.7385 0.9519 1.3252 0.033 Uiso 1 1 calc R . .
C11 C 0.72268(15) 0.82347(15) 1.18337(14) 0.0255(3) Uani 1 1 d . . .
H11A H 0.6366 0.7953 1.1570 0.031 Uiso 1 1 calc R . .
C12 C 0.78587(14) 0.77071(13) 1.12026(13) 0.0214(3) Uani 1 1 d . . .
C13 C 1.11444(15) 0.95448(14) 1.31063(13) 0.0251(3) Uani 1 1 d . . .
H13A H 1.1458 0.9323 1.2475 0.030 Uiso 1 1 calc R . .
C14 C 1.16700(17) 1.08522(15) 1.37188(16) 0.0358(4) Uani 1 1 d . . .
H14A H 1.1388 1.1200 1.3225 0.054 Uiso 1 1 calc R . .
H14B H 1.2557 1.1099 1.3963 0.054 Uiso 1 1 calc R . .
H14C H 1.1400 1.1092 1.4359 0.054 Uiso 1 1 calc R . .
C15 C 1.16170(17) 0.90091(17) 1.38776(15) 0.0341(4) Uani 1 1 d . . .
H15A H 1.1309 0.8174 1.3483 0.051 Uiso 1 1 calc R . .
H15B H 1.1339 0.9228 1.4515 0.051 Uiso 1 1 calc R . .
H15C H 1.2505 0.9283 1.4127 0.051 Uiso 1 1 calc R . .
C16 C 0.71774(14) 0.66321(14) 1.01446(13) 0.0242(3) Uani 1 1 d . . .
H16A H 0.7716 0.6562 0.9682 0.029 Uiso 1 1 calc R . .
C17 C 0.59953(16) 0.66624(17) 0.94677(15) 0.0343(4) Uani 1 1 d . . .
H17A H 0.6172 0.7321 0.9275 0.052 Uiso 1 1 calc R . .
H17B H 0.5447 0.6729 0.9901 0.052 Uiso 1 1 calc R . .
H17C H 0.5611 0.5957 0.8794 0.052 Uiso 1 1 calc R . .
C18 C 0.69316(17) 0.55765(15) 1.04113(15) 0.0322(4) Uani 1 1 d . . .
H18A H 0.6534 0.4885 0.9726 0.048 Uiso 1 1 calc R . .
H18B H 0.6404 0.5621 1.0865 0.048 Uiso 1 1 calc R . .
H18C H 0.7700 0.5549 1.0813 0.048 Uiso 1 1 calc R . .
C19 C 1.05009(13) 0.73004(12) 0.82309(12) 0.0180(3) Uani 1 1 d . . .
C20 C 0.94626(13) 0.67126(13) 0.72815(12) 0.0205(3) Uani 1 1 d . . .
C21 C 0.95379(15) 0.67767(14) 0.62970(13) 0.0244(3) Uani 1 1 d . . .
H21A H 0.8842 0.6394 0.5655 0.029 Uiso 1 1 calc R . .
C22 C 1.06130(15) 0.73913(14) 0.62443(13) 0.0256(3) Uani 1 1 d . . .
H22A H 1.0650 0.7422 0.5567 0.031 Uiso 1 1 calc R . .
C23 C 1.16350(15) 0.79615(13) 0.71759(13) 0.0231(3) Uani 1 1 d . . .
H23A H 1.2369 0.8379 0.7132 0.028 Uiso 1 1 calc R . .
C24 C 1.15949(13) 0.79274(12) 0.81775(12) 0.0196(3) Uani 1 1 d . . .
C25 C 0.82985(14) 0.59486(14) 0.72948(13) 0.0239(3) Uani 1 1 d . . .
H25A H 0.8314 0.6201 0.8076 0.029 Uiso 1 1 calc R . .
C26 C 0.71522(16) 0.60389(18) 0.66263(16) 0.0365(4) Uani 1 1 d . . .
H26A H 0.7173 0.6833 0.6918 0.055 Uiso 1 1 calc R . .
H26B H 0.6438 0.5545 0.6678 0.055 Uiso 1 1 calc R . .
H26C H 0.7112 0.5796 0.5855 0.055 Uiso 1 1 calc R . .
C27 C 0.82662(17) 0.47060(16) 0.68920(18) 0.0366(4) Uani 1 1 d . . .
H27A H 0.8986 0.4660 0.7354 0.055 Uiso 1 1 calc R . .
H27B H 0.8256 0.4436 0.6128 0.055 Uiso 1 1 calc R . .
H27C H 0.7536 0.4227 0.6936 0.055 Uiso 1 1 calc R . .
C28 C 1.27248(14) 0.85704(13) 0.91962(13) 0.0217(3) Uani 1 1 d . . .
H28A H 1.2458 0.8650 0.9853 0.026 Uiso 1 1 calc R . .
C29 C 1.33802(15) 0.97765(14) 0.93229(14) 0.0270(3) Uani 1 1 d . . .
H29A H 1.2818 1.0207 0.9341 0.040 Uiso 1 1 calc R . .
H29B H 1.3673 0.9727 0.8700 0.040 Uiso 1 1 calc R . .
H29C H 1.4069 1.0167 1.0009 0.040 Uiso 1 1 calc R . .
C30 C 1.36063(15) 0.78983(15) 0.92033(15) 0.0280(3) Uani 1 1 d . . .
H30A H 1.3188 0.7138 0.9149 0.042 Uiso 1 1 calc R . .
H30B H 1.4295 0.8308 0.9889 0.042 Uiso 1 1 calc R . .
H30C H 1.3899 0.7820 0.8576 0.042 Uiso 1 1 calc R . .
C31 C 0.31672(16) 0.38265(16) 0.64961(14) 0.0299(4) Uani 1 1 d . . .
C32 C 0.20363(17) 0.33186(16) 0.65391(14) 0.0299(4) Uani 1 1 d . . .
H32A H 0.1826 0.2570 0.6520 0.036 Uiso 1 1 calc R . .
C33 C 0.12096(16) 0.38990(16) 0.66105(13) 0.0286(3) Uani 1 1 d . . .
H33A H 0.0442 0.3546 0.6646 0.034 Uiso 1 1 calc R . .
C34 C 0.14969(17) 0.49868(15) 0.66302(14) 0.0299(4) Uani 1 1 d . . .
H34A H 0.0930 0.5380 0.6677 0.036 Uiso 1 1 calc R . .
C35 C 0.26185(17) 0.54959(15) 0.65804(15) 0.0320(4) Uani 1 1 d . . .
H35A H 0.2822 0.6241 0.6589 0.038 Uiso 1 1 calc R . .
C36 C 0.34467(16) 0.49204(16) 0.65177(14) 0.0305(4) Uani 1 1 d . . .
H36A H 0.4216 0.5279 0.6489 0.037 Uiso 1 1 calc R . .
C37 C 0.40781(19) 0.3213(2) 0.64397(19) 0.0432(5) Uani 1 1 d . . .
H37A H 0.4396 0.3246 0.5846 0.065 Uiso 1 1 calc R . .
H37B H 0.3684 0.2413 0.6296 0.065 Uiso 1 1 calc R . .
H37C H 0.4745 0.3582 0.7141 0.065 Uiso 1 1 calc R . .
C41 C 0.55721(16) 1.01964(18) 0.71290(15) 0.0340(4) Uani 1 1 d . . .
C42 C 0.46617(17) 0.96309(18) 0.61076(16) 0.0360(4) Uani 1 1 d . . .
H42 H 0.4355 1.0064 0.5755 0.043 Uiso 1 1 calc R . .
C43 C 0.41965(19) 0.84487(19) 0.55982(18) 0.0424(5) Uani 1 1 d . . .
H43 H 0.3581 0.8078 0.4899 0.051 Uiso 1 1 calc R . .
C44 C 0.4628(2) 0.7804(2) 0.61075(19) 0.0442(5) Uani 1 1 d . . .
H44 H 0.4310 0.6993 0.5758 0.053 Uiso 1 1 calc R . .
C45 C 0.5520(2) 0.8347(2) 0.71243(19) 0.0461(5) Uani 1 1 d . . .
H45 H 0.5811 0.7910 0.7481 0.055 Uiso 1 1 calc R . .
C46 C 0.59881(19) 0.9527(2) 0.76225(16) 0.0418(5) Uani 1 1 d . . .
H46 H 0.6609 0.9891 0.8319 0.050 Uiso 1 1 calc R . .
C47 C 0.6083(2) 1.1479(2) 0.76723(19) 0.0474(5) Uani 1 1 d . . .
H47A H 0.6951 1.1724 0.8069 0.071 Uiso 1 1 calc R . .
H47B H 0.5667 1.1764 0.8191 0.071 Uiso 1 1 calc R . .
H47C H 0.5964 1.1787 0.7112 0.071 Uiso 1 1 calc R . .
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'
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
N1 Ge1 N1 79.75(6) . 2_777 ?
N1 Ge1 C1 99.75(6) . . ?
N1 Ge1 C1 97.46(6) 2_777 . ?
Ge1 N1 Ge1 100.25(6) . 2_777 ?
Ge1 N1 H1A 114.6(17) . . ?
Ge1 N1 H1A 112.6(18) 2_777 . ?
Ge1 N1 H1B 114.4(15) . . ?
Ge1 N1 H1B 108.1(15) 2_777 . ?
H1A N1 H1B 107(2) . . ?
C2 C1 C6 117.02(13) . . ?
C2 C1 Ge1 119.38(11) . . ?
C6 C1 Ge1 122.39(11) . . ?
C3 C2 C1 121.06(13) . . ?
C3 C2 C7 117.97(13) . . ?
C1 C2 C7 120.89(13) . . ?
C4 C3 C2 120.77(14) . . ?
C4 C3 H3A 119.6 . . ?
C2 C3 H3A 119.6 . . ?
C5 C4 C3 119.24(14) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
C4 C5 C6 120.82(14) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C5 C6 C1 120.90(14) . . ?
C5 C6 C19 116.77(13) . . ?
C1 C6 C19 122.31(13) . . ?
C8 C7 C12 120.39(14) . . ?
C8 C7 C2 120.68(13) . . ?
C12 C7 C2 118.93(13) . . ?
C9 C8 C7 118.91(15) . . ?
C9 C8 C13 119.77(14) . . ?
C7 C8 C13 121.32(14) . . ?
C10 C9 C8 120.82(15) . . ?
C10 C9 H9A 119.6 . . ?
C8 C9 H9A 119.6 . . ?
C9 C10 C11 120.13(15) . . ?
C9 C10 H10A 119.9 . . ?
C11 C10 H10A 119.9 . . ?
C10 C11 C12 121.23(15) . . ?
C10 C11 H11A 119.4 . . ?
C12 C11 H11A 119.4 . . ?
C11 C12 C7 118.47(15) . . ?
C11 C12 C16 120.26(14) . . ?
C7 C12 C16 121.15(14) . . ?
C8 C13 C14 113.59(14) . . ?
C8 C13 C15 110.92(14) . . ?
C14 C13 C15 109.02(14) . . ?
C8 C13 H13A 107.7 . . ?
C14 C13 H13A 107.7 . . ?
C15 C13 H13A 107.7 . . ?
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 C17 113.52(14) . . ?
C12 C16 C18 109.76(13) . . ?
C17 C16 C18 110.45(14) . . ?
C12 C16 H16A 107.6 . . ?
C17 C16 H16A 107.6 . . ?
C18 C16 H16A 107.6 . . ?
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 120.30(14) . . ?
C24 C19 C6 119.65(13) . . ?
C20 C19 C6 119.99(13) . . ?
C21 C20 C19 118.76(14) . . ?
C21 C20 C25 119.81(14) . . ?
C19 C20 C25 121.29(14) . . ?
C22 C21 C20 120.93(15) . . ?
C22 C21 H21A 119.5 . . ?
C20 C21 H21A 119.5 . . ?
C21 C22 C23 120.24(15) . . ?
C21 C22 H22A 119.9 . . ?
C23 C22 H22A 119.9 . . ?
C22 C23 C24 120.62(15) . . ?
C22 C23 H23A 119.7 . . ?
C24 C23 H23A 119.7 . . ?
C23 C24 C19 119.14(14) . . ?
C23 C24 C28 119.86(14) . . ?
C19 C24 C28 121.00(13) . . ?
C20 C25 C26 113.08(14) . . ?
C20 C25 C27 109.92(13) . . ?
C26 C25 C27 110.71(15) . . ?
C20 C25 H25A 107.6 . . ?
C26 C25 H25A 107.6 . . ?
C27 C25 H25A 107.6 . . ?
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 . . ?
C24 C28 C29 112.77(13) . . ?
C24 C28 C30 111.42(13) . . ?
C29 C28 C30 109.99(13) . . ?
C24 C28 H28A 107.5 . . ?
C29 C28 H28A 107.5 . . ?
C30 C28 H28A 107.5 . . ?
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 . . ?
C32 C31 C36 118.47(16) . . ?
C32 C31 C37 120.93(18) . . ?
C36 C31 C37 120.60(17) . . ?
C31 C32 C33 120.53(17) . . ?
C31 C32 H32A 119.7 . . ?
C33 C32 H32A 119.7 . . ?
C34 C33 C32 120.50(17) . . ?
C34 C33 H33A 119.7 . . ?
C32 C33 H33A 119.7 . . ?
C33 C34 C35 119.34(17) . . ?
C33 C34 H34A 120.3 . . ?
C35 C34 H34A 120.3 . . ?
C34 C35 C36 120.16(17) . . ?
C34 C35 H35A 119.9 . . ?
C36 C35 H35A 119.9 . . ?
C35 C36 C31 120.99(17) . . ?
C35 C36 H36A 119.5 . . ?
C31 C36 H36A 119.5 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C42 C41 C46 117.50(19) . . ?
C42 C41 C47 120.95(19) . . ?
C46 C41 C47 121.56(19) . . ?
C43 C42 C41 121.18(19) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C44 120.1(2) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 119.7(2) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 119.9(2) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C41 121.64(19) . . ?
C45 C46 H46 119.2 . . ?
C41 C46 H46 119.2 . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 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 N1 2.0213(15) . ?
Ge1 N1 2.0264(14) 2_777 ?
Ge1 C1 2.0444(15) . ?
N1 Ge1 2.0264(14) 2_777 ?
N1 H1A 0.88(3) . ?
N1 H1B 0.85(2) . ?
C1 C2 1.416(2) . ?
C1 C6 1.417(2) . ?
C2 C3 1.396(2) . ?
C2 C7 1.504(2) . ?
C3 C4 1.392(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.385(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.402(2) . ?
C5 H5A 0.9500 . ?
C6 C19 1.505(2) . ?
C7 C8 1.412(2) . ?
C7 C12 1.417(2) . ?
C8 C9 1.398(2) . ?
C8 C13 1.529(2) . ?
C9 C10 1.383(2) . ?
C9 H9A 0.9500 . ?
C10 C11 1.388(2) . ?
C10 H10A 0.9500 . ?
C11 C12 1.395(2) . ?
C11 H11A 0.9500 . ?
C12 C16 1.524(2) . ?
C13 C14 1.535(2) . ?
C13 C15 1.536(2) . ?
C13 H13A 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 C17 1.532(2) . ?
C16 C18 1.534(2) . ?
C16 H16A 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 1.410(2) . ?
C19 C20 1.412(2) . ?
C20 C21 1.398(2) . ?
C20 C25 1.527(2) . ?
C21 C22 1.385(2) . ?
C21 H21A 0.9500 . ?
C22 C23 1.387(2) . ?
C22 H22A 0.9500 . ?
C23 C24 1.396(2) . ?
C23 H23A 0.9500 . ?
C24 C28 1.526(2) . ?
C25 C26 1.530(2) . ?
C25 C27 1.532(2) . ?
C25 H25A 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 C29 1.531(2) . ?
C28 C30 1.535(2) . ?
C28 H28A 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 C32 1.391(3) . ?
C31 C36 1.391(3) . ?
C31 C37 1.509(3) . ?
C32 C33 1.392(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.384(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.385(3) . ?
C34 H34A 0.9500 . ?
C35 C36 1.389(3) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C41 C42 1.393(3) . ?
C41 C46 1.395(3) . ?
C41 C47 1.502(3) . ?
C42 C43 1.384(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.386(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.379(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.381(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139126512
