#------------------------------------------------------------------------------
#$Date: 2022-09-15 14:08:19 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277870 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/06/7100602.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_7100602
loop_
_publ_author_name
'P. Power'
'James C. Fettinger'
'Yang Peng.'
'Geoffrey H. Spikes'
'Jochen Steiner'
_publ_section_title
;
Different reactivity of the heavier group 14 element
alkyne analogues Ar'MMAr' (M = Ge, Sn; Ar' = C6H3-2,6(C6H3-2,6-Pri2)2)
with R2NO
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b513189h
_journal_year                    2005
_chemical_formula_moiety         'C39 H55 Ge N O'
_chemical_formula_sum            'C39 H55 Ge N O'
_chemical_formula_weight         626.43
_chemical_name_common            3
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.9760(10)
_cell_angle_beta                 91.3530(10)
_cell_angle_gamma                108.1400(10)
_cell_formula_units_Z            2
_cell_length_a                   10.6934(4)
_cell_length_b                   11.1998(4)
_cell_length_c                   16.0422(6)
_cell_measurement_temperature    90(2)
_cell_volume                     1785.30(11)
_diffrn_ambient_temperature      90(2)
_exptl_crystal_density_diffrn    1.165
_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               7100602
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 0.399031(18) 0.723842(18) 0.804467(11) 0.01661(6) Uani 1 1 d . . .
O1 O 0.24142(12) 0.73803(12) 0.83331(7) 0.0177(2) Uani 1 1 d . . .
N1 N 0.26546(14) 0.82191(13) 0.91897(8) 0.0162(3) Uani 1 1 d . . .
C1 C 0.34539(16) 0.61188(16) 0.68553(10) 0.0143(3) Uani 1 1 d . . .
C2 C 0.34843(15) 0.48549(16) 0.67547(10) 0.0142(3) Uani 1 1 d . . .
C7 C 0.35349(17) 0.43385(16) 0.75500(10) 0.0152(3) Uani 1 1 d . . .
C4 C 0.34174(17) 0.46324(17) 0.52283(10) 0.0180(3) Uani 1 1 d . . .
H4A H 0.3412 0.4133 0.4678 0.022 Uiso 1 1 calc R . .
C6 C 0.34013(16) 0.66267(16) 0.61222(10) 0.0149(3) Uani 1 1 d . . .
C3 C 0.34569(16) 0.41143(17) 0.59461(11) 0.0169(3) Uani 1 1 d . . .
H3A H 0.3465 0.3256 0.5886 0.020 Uiso 1 1 calc R . .
C19 C 0.33494(18) 0.79679(16) 0.62132(10) 0.0173(3) Uani 1 1 d . . .
C12 C 0.47561(17) 0.46391(17) 0.80312(11) 0.0178(3) Uani 1 1 d . . .
C31 C 0.18344(18) 0.74545(17) 0.97637(11) 0.0195(3) Uani 1 1 d . . .
C9 C 0.24117(19) 0.32380(17) 0.86103(11) 0.0219(4) Uani 1 1 d . . .
H9A H 0.1624 0.2751 0.8809 0.026 Uiso 1 1 calc R . .
C5 C 0.33850(17) 0.58793(17) 0.53164(10) 0.0178(3) Uani 1 1 d . . .
H5A H 0.3351 0.6227 0.4824 0.021 Uiso 1 1 calc R . .
C8 C 0.23525(17) 0.36063(16) 0.78303(11) 0.0179(3) Uani 1 1 d . . .
C20 C 0.21150(19) 0.81563(18) 0.61113(11) 0.0224(4) Uani 1 1 d . . .
C16 C 0.60502(17) 0.52708(18) 0.76794(12) 0.0215(4) Uani 1 1 d . . .
H16A H 0.5857 0.5757 0.7258 0.026 Uiso 1 1 calc R . .
C35 C 0.2472(2) 0.94537(18) 0.90963(11) 0.0227(4) Uani 1 1 d . . .
C13 C 0.10401(17) 0.32381(18) 0.73028(12) 0.0215(4) Uani 1 1 d . . .
H13A H 0.1237 0.3368 0.6714 0.026 Uiso 1 1 calc R . .
C24 C 0.45217(19) 0.90272(18) 0.64061(11) 0.0225(4) Uani 1 1 d . . .
C25 C 0.08500(19) 0.7029(2) 0.58326(13) 0.0266(4) Uani 1 1 d . . .
H25A H 0.1072 0.6227 0.5843 0.032 Uiso 1 1 calc R . .
C11 C 0.47604(19) 0.42532(18) 0.88100(11) 0.0229(4) Uani 1 1 d . . .
H11A H 0.5572 0.4463 0.9146 0.027 Uiso 1 1 calc R . .
C10 C 0.3599(2) 0.35709(18) 0.90972(11) 0.0236(4) Uani 1 1 d . . .
H10A H 0.3617 0.3329 0.9633 0.028 Uiso 1 1 calc R . .
C17 C 0.7110(2) 0.6218(2) 0.83524(13) 0.0315(5) Uani 1 1 d . . .
H17A H 0.6756 0.6861 0.8669 0.047 Uiso 1 1 calc R . .
H17B H 0.7879 0.6647 0.8073 0.047 Uiso 1 1 calc R . .
H17C H 0.7377 0.5754 0.8747 0.047 Uiso 1 1 calc R . .
C28 C 0.58672(19) 0.88351(19) 0.64418(12) 0.0263(4) Uani 1 1 d . . .
H28A H 0.5723 0.7923 0.6482 0.032 Uiso 1 1 calc R . .
C34 C 0.2597(2) 1.02760(19) 0.99985(12) 0.0272(4) Uani 1 1 d . . .
H34A H 0.3526 1.0545 1.0243 0.033 Uiso 1 1 calc R . .
H34B H 0.2381 1.1062 0.9958 0.033 Uiso 1 1 calc R . .
C15 C 0.0227(2) 0.18218(19) 0.72299(14) 0.0313(5) Uani 1 1 d . . .
H15A H 0.0777 0.1282 0.7043 0.047 Uiso 1 1 calc R . .
H15B H -0.0539 0.1592 0.6814 0.047 Uiso 1 1 calc R . .
H15C H -0.0076 0.1686 0.7787 0.047 Uiso 1 1 calc R . .
C36 C 0.2426(2) 0.63991(19) 0.98477(12) 0.0264(4) Uani 1 1 d . . .
H36A H 0.3383 0.6779 0.9987 0.040 Uiso 1 1 calc R . .
H36B H 0.2244 0.5769 0.9308 0.040 Uiso 1 1 calc R . .
H36C H 0.2029 0.5973 1.0302 0.040 Uiso 1 1 calc R . .
C32 C 0.2023(2) 0.83616(19) 1.06390(11) 0.0245(4) Uani 1 1 d . . .
H32A H 0.1447 0.7904 1.1030 0.029 Uiso 1 1 calc R . .
H32B H 0.2950 0.8596 1.0878 0.029 Uiso 1 1 calc R . .
C18 C 0.6561(2) 0.4218(2) 0.71968(14) 0.0324(5) Uani 1 1 d . . .
H18A H 0.5891 0.3652 0.6744 0.049 Uiso 1 1 calc R . .
H18B H 0.6746 0.3716 0.7593 0.049 Uiso 1 1 calc R . .
H18C H 0.7374 0.4616 0.6945 0.049 Uiso 1 1 calc R . .
C33 C 0.1705(2) 0.95818(19) 1.05965(12) 0.0267(4) Uani 1 1 d . . .
H33A H 0.0768 0.9365 1.0385 0.032 Uiso 1 1 calc R . .
H33B H 0.1851 1.0140 1.1172 0.032 Uiso 1 1 calc R . .
C37 C 0.03585(19) 0.6831(2) 0.94613(14) 0.0303(4) Uani 1 1 d . . .
H37A H 0.0258 0.6451 0.8851 0.045 Uiso 1 1 calc R . .
H37B H -0.0084 0.7484 0.9564 0.045 Uiso 1 1 calc R . .
H37C H -0.0040 0.6158 0.9777 0.045 Uiso 1 1 calc R . .
C21 C 0.2075(2) 0.9410(2) 0.62355(12) 0.0306(5) Uani 1 1 d . . .
H21A H 0.1250 0.9551 0.6173 0.037 Uiso 1 1 calc R . .
C14 C 0.0238(2) 0.4107(2) 0.76533(15) 0.0349(5) Uani 1 1 d . . .
H14A H 0.0744 0.5001 0.7651 0.052 Uiso 1 1 calc R . .
H14B H 0.0052 0.4021 0.8238 0.052 Uiso 1 1 calc R . .
H14C H -0.0595 0.3855 0.7296 0.052 Uiso 1 1 calc R . .
C38 C 0.1185(2) 0.9329(2) 0.85999(13) 0.0366(5) Uani 1 1 d . . .
H38A H 0.0440 0.9012 0.8931 0.055 Uiso 1 1 calc R . .
H38B H 0.1077 0.8724 0.8054 0.055 Uiso 1 1 calc R . .
H38C H 0.1213 1.0171 0.8496 0.055 Uiso 1 1 calc R . .
C39 C 0.3636(3) 1.0129(2) 0.86327(14) 0.0380(5) Uani 1 1 d . . .
H39A H 0.3535 0.9668 0.8038 0.057 Uiso 1 1 calc R . .
H39B H 0.4463 1.0136 0.8913 0.057 Uiso 1 1 calc R . .
H39C H 0.3655 1.1014 0.8650 0.057 Uiso 1 1 calc R . .
C23 C 0.4423(2) 1.02599(19) 0.65182(12) 0.0309(5) Uani 1 1 d . . .
H23A H 0.5205 1.0982 0.6645 0.037 Uiso 1 1 calc R . .
C22 C 0.3218(2) 1.0453(2) 0.64483(13) 0.0335(5) Uani 1 1 d . . .
H22A H 0.3172 1.1301 0.6546 0.040 Uiso 1 1 calc R . .
C29 C 0.6513(2) 0.9040(2) 0.56177(14) 0.0384(5) Uani 1 1 d . . .
H29A H 0.7348 0.8852 0.5629 0.058 Uiso 1 1 calc R . .
H29B H 0.6684 0.9934 0.5566 0.058 Uiso 1 1 calc R . .
H29C H 0.5920 0.8466 0.5129 0.058 Uiso 1 1 calc R . .
C27 C 0.0367(3) 0.6953(3) 0.49131(14) 0.0451(6) Uani 1 1 d . . .
H27A H 0.1068 0.6893 0.4541 0.068 Uiso 1 1 calc R . .
H27B H 0.0138 0.7725 0.4879 0.068 Uiso 1 1 calc R . .
H27C H -0.0414 0.6192 0.4731 0.068 Uiso 1 1 calc R . .
C30 C 0.6786(2) 0.9693(3) 0.72147(14) 0.0488(7) Uani 1 1 d . . .
H30A H 0.7589 0.9451 0.7245 0.073 Uiso 1 1 calc R . .
H30B H 0.6338 0.9586 0.7734 0.073 Uiso 1 1 calc R . .
H30C H 0.7021 1.0592 0.7162 0.073 Uiso 1 1 calc R . .
C26 C -0.0249(2) 0.7046(3) 0.64225(15) 0.0412(5) Uani 1 1 d . . .
H26A H -0.1034 0.6302 0.6204 0.062 Uiso 1 1 calc R . .
H26B H -0.0469 0.7837 0.6445 0.062 Uiso 1 1 calc R . .
H26C H 0.0050 0.7009 0.6996 0.062 Uiso 1 1 calc R . .
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 O1 1.8043(12) . ?
Ge1 C1 2.0326(16) . ?
O1 N1 1.4760(17) . ?
N1 C35 1.489(2) . ?
N1 C31 1.490(2) . ?
C1 C2 1.405(2) . ?
C1 C6 1.408(2) . ?
C2 C3 1.395(2) . ?
C2 C7 1.504(2) . ?
C7 C12 1.412(2) . ?
C7 C8 1.412(2) . ?
C4 C5 1.388(2) . ?
C4 C3 1.390(2) . ?
C4 H4A 0.9500 . ?
C6 C5 1.396(2) . ?
C6 C19 1.500(2) . ?
C3 H3A 0.9500 . ?
C19 C20 1.411(3) . ?
C19 C24 1.411(2) . ?
C12 C11 1.398(2) . ?
C12 C16 1.521(2) . ?
C31 C36 1.529(3) . ?
C31 C32 1.536(2) . ?
C31 C37 1.537(3) . ?
C9 C10 1.381(3) . ?
C9 C8 1.396(2) . ?
C9 H9A 0.9500 . ?
C5 H5A 0.9500 . ?
C8 C13 1.519(2) . ?
C20 C21 1.395(3) . ?
C20 C25 1.522(3) . ?
C16 C17 1.528(3) . ?
C16 C18 1.537(3) . ?
C16 H16A 1.0000 . ?
C35 C38 1.528(3) . ?
C35 C39 1.532(3) . ?
C35 C34 1.539(2) . ?
C13 C14 1.527(3) . ?
C13 C15 1.533(3) . ?
C13 H13A 1.0000 . ?
C24 C23 1.395(3) . ?
C24 C28 1.521(3) . ?
C25 C26 1.529(3) . ?
C25 C27 1.529(3) . ?
C25 H25A 1.0000 . ?
C11 C10 1.382(3) . ?
C11 H11A 0.9500 . ?
C10 H10A 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C28 C30 1.525(3) . ?
C28 C29 1.529(3) . ?
C28 H28A 1.0000 . ?
C34 C33 1.517(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C32 C33 1.521(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C21 C22 1.383(3) . ?
C21 H21A 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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 . ?
C23 C22 1.377(3) . ?
C23 H23A 0.9500 . ?
C22 H22A 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652958
