#------------------------------------------------------------------------------
#$Date: 2022-09-15 14:30:03 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277873 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/06/7100604.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_7100604
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         'C44 H54 Ge O'
_chemical_formula_sum            'C44 H54 Ge O'
_chemical_formula_weight         671.46
_chemical_name_common            5
_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                110.6330(10)
_cell_angle_beta                 103.2580(10)
_cell_angle_gamma                102.6850(10)
_cell_formula_units_Z            2
_cell_length_a                   11.9901(8)
_cell_length_b                   13.1090(9)
_cell_length_c                   13.7709(9)
_cell_measurement_temperature    90(2)
_cell_volume                     1861.4(2)
_diffrn_ambient_temperature      90(2)
_exptl_crystal_density_diffrn    1.198
_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               7100604
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 0.397696(15) 0.379850(14) 0.445087(14) 0.02136(5) Uani 1 1 d . . .
O1 O 0.47011(13) 0.52508(10) 0.58098(11) 0.0292(3) Uani 1 1 d . . .
H1 H 0.437(4) 0.551(4) 0.641(4) 0.134(17) Uiso 1 1 d . . .
C1 C 0.48903(12) 0.28457(11) 0.49681(11) 0.0126(2) Uani 1 1 d . . .
C2 C 0.47954(12) 0.26629(11) 0.59017(11) 0.0131(2) Uani 1 1 d . . .
C3 C 0.53114(12) 0.19136(12) 0.61991(11) 0.0152(2) Uani 1 1 d . . .
H3 H 0.5255 0.1813 0.6839 0.018 Uiso 1 1 calc R . .
C4 C 0.59066(12) 0.13125(12) 0.55674(12) 0.0157(3) Uani 1 1 d . . .
H4 H 0.6276 0.0820 0.5784 0.019 Uiso 1 1 calc R . .
C5 C 0.59556(12) 0.14393(11) 0.46163(11) 0.0142(2) Uani 1 1 d . . .
H5 H 0.6336 0.1010 0.4169 0.017 Uiso 1 1 calc R . .
C6 C 0.54504(12) 0.21920(11) 0.43119(11) 0.0124(2) Uani 1 1 d . . .
C7 C 0.40770(13) 0.32183(12) 0.65549(11) 0.0149(2) Uani 1 1 d . . .
C8 C 0.28004(13) 0.27189(13) 0.61631(12) 0.0186(3) Uani 1 1 d . . .
C9 C 0.21414(15) 0.32512(15) 0.67753(14) 0.0240(3) Uani 1 1 d . . .
H9 H 0.1282 0.2924 0.6522 0.029 Uiso 1 1 calc R . .
C10 C 0.27210(16) 0.42473(15) 0.77447(14) 0.0257(3) Uani 1 1 d . . .
H10 H 0.2257 0.4605 0.8142 0.031 Uiso 1 1 calc R . .
C11 C 0.39777(16) 0.47258(13) 0.81378(13) 0.0231(3) Uani 1 1 d . . .
H11 H 0.4368 0.5402 0.8810 0.028 Uiso 1 1 calc R . .
C12 C 0.46743(14) 0.42233(12) 0.75545(12) 0.0175(3) Uani 1 1 d . . .
C13 C 0.21503(14) 0.15879(14) 0.51329(13) 0.0222(3) Uani 1 1 d . . .
H13 H 0.2717 0.1471 0.4704 0.027 Uiso 1 1 calc R . .
C14 C 0.09922(17) 0.15917(18) 0.43810(17) 0.0358(4) Uani 1 1 d . . .
H14A H 0.0392 0.1642 0.4758 0.054 Uiso 1 1 calc R . .
H14B H 0.0661 0.0878 0.3700 0.054 Uiso 1 1 calc R . .
H14C H 0.1183 0.2257 0.4204 0.054 Uiso 1 1 calc R . .
C15 C 0.18731(18) 0.05771(15) 0.54550(16) 0.0312(4) Uani 1 1 d . . .
H15A H 0.2629 0.0568 0.5906 0.047 Uiso 1 1 calc R . .
H15B H 0.1496 -0.0150 0.4788 0.047 Uiso 1 1 calc R . .
H15C H 0.1317 0.0668 0.5877 0.047 Uiso 1 1 calc R . .
C16 C 0.60545(15) 0.47408(13) 0.80121(13) 0.0212(3) Uani 1 1 d . . .
H16 H 0.6365 0.4443 0.7390 0.025 Uiso 1 1 calc R . .
C17 C 0.65218(18) 0.60641(14) 0.84956(15) 0.0293(4) Uani 1 1 d . . .
H17A H 0.6162 0.6317 0.7945 0.044 Uiso 1 1 calc R . .
H17B H 0.7408 0.6338 0.8700 0.044 Uiso 1 1 calc R . .
H17C H 0.6294 0.6383 0.9151 0.044 Uiso 1 1 calc R . .
C18 C 0.65845(17) 0.43475(16) 0.88850(15) 0.0307(4) Uani 1 1 d . . .
H18A H 0.6271 0.4603 0.9495 0.046 Uiso 1 1 calc R . .
H18B H 0.7471 0.4684 0.9163 0.046 Uiso 1 1 calc R . .
H18C H 0.6350 0.3503 0.8556 0.046 Uiso 1 1 calc R . .
C19 C 0.55032(12) 0.22463(11) 0.32491(11) 0.0127(2) Uani 1 1 d . . .
C20 C 0.66014(12) 0.28914(11) 0.32241(11) 0.0142(2) Uani 1 1 d . . .
C21 C 0.66692(13) 0.28625(12) 0.22165(12) 0.0173(3) Uani 1 1 d . . .
H21 H 0.7403 0.3290 0.2190 0.021 Uiso 1 1 calc R . .
C22 C 0.56798(14) 0.22180(13) 0.12527(12) 0.0192(3) Uani 1 1 d . . .
H22 H 0.5743 0.2201 0.0572 0.023 Uiso 1 1 calc R . .
C23 C 0.45954(13) 0.15974(13) 0.12830(12) 0.0185(3) Uani 1 1 d . . .
H23 H 0.3919 0.1168 0.0623 0.022 Uiso 1 1 calc R . .
C24 C 0.44915(12) 0.15993(12) 0.22751(11) 0.0149(2) Uani 1 1 d . . .
C25 C 0.77008(12) 0.35846(12) 0.42696(12) 0.0161(3) Uani 1 1 d . . .
H25 H 0.7410 0.3690 0.4912 0.019 Uiso 1 1 calc R . .
C26 C 0.86127(14) 0.29320(13) 0.43368(14) 0.0230(3) Uani 1 1 d . . .
H26A H 0.8202 0.2165 0.4273 0.034 Uiso 1 1 calc R . .
H26B H 0.9275 0.3364 0.5045 0.034 Uiso 1 1 calc R . .
H26C H 0.8943 0.2850 0.3735 0.034 Uiso 1 1 calc R . .
C27 C 0.83409(14) 0.47880(13) 0.43752(13) 0.0216(3) Uani 1 1 d . . .
H27A H 0.8717 0.4712 0.3803 0.032 Uiso 1 1 calc R . .
H27B H 0.8968 0.5236 0.5103 0.032 Uiso 1 1 calc R . .
H27C H 0.7747 0.5185 0.4287 0.032 Uiso 1 1 calc R . .
C28 C 0.33229(13) 0.08374(13) 0.22679(12) 0.0186(3) Uani 1 1 d . . .
H28 H 0.3320 0.1114 0.3043 0.022 Uiso 1 1 calc R . .
C29 C 0.33121(16) -0.04160(14) 0.18889(16) 0.0285(3) Uani 1 1 d . . .
H29A H 0.3321 -0.0709 0.1131 0.043 Uiso 1 1 calc R . .
H29B H 0.2578 -0.0893 0.1919 0.043 Uiso 1 1 calc R . .
H29C H 0.4030 -0.0447 0.2375 0.043 Uiso 1 1 calc R . .
C30 C 0.21747(14) 0.09027(17) 0.15619(16) 0.0294(4) Uani 1 1 d . . .
H30A H 0.2201 0.1709 0.1810 0.044 Uiso 1 1 calc R . .
H30B H 0.1459 0.0447 0.1635 0.044 Uiso 1 1 calc R . .
H30C H 0.2129 0.0594 0.0789 0.044 Uiso 1 1 calc R . .
C31 C 0.94549(15) 0.49188(15) 0.79533(14) 0.0251(3) Uani 1 1 d . . .
C32 C 1.04162(15) 0.54117(16) 0.89481(14) 0.0268(3) Uani 1 1 d . . .
H32 H 1.0664 0.4930 0.9270 0.032 Uiso 1 1 calc R . .
C33 C 1.10166(17) 0.65953(17) 0.94743(15) 0.0318(4) Uani 1 1 d . . .
H33 H 1.1668 0.6917 1.0152 0.038 Uiso 1 1 calc R . .
C34 C 1.06677(18) 0.73083(17) 0.90140(16) 0.0336(4) Uani 1 1 d . . .
H34 H 1.1077 0.8118 0.9374 0.040 Uiso 1 1 calc R . .
C35 C 0.97172(19) 0.68306(18) 0.80247(17) 0.0341(4) Uani 1 1 d . . .
H35 H 0.9478 0.7315 0.7702 0.041 Uiso 1 1 calc R . .
C36 C 0.91113(17) 0.56461(17) 0.75015(15) 0.0310(4) Uani 1 1 d . . .
H36 H 0.8455 0.5329 0.6828 0.037 Uiso 1 1 calc R . .
C37 C 0.88124(19) 0.36309(17) 0.73912(17) 0.0369(4) Uani 1 1 d . . .
H37A H 0.9263 0.3257 0.6949 0.055 Uiso 1 1 calc R . .
H37B H 0.7991 0.3464 0.6911 0.055 Uiso 1 1 calc R . .
H37C H 0.8766 0.3336 0.7948 0.055 Uiso 1 1 calc R . .
C41 C 0.81584(15) 0.85709(15) 0.14323(13) 0.0249(3) Uani 1 1 d . . .
C42 C 0.84871(15) 0.97135(15) 0.15650(13) 0.0255(3) Uani 1 1 d . . .
H42 H 0.9262 1.0066 0.1551 0.031 Uiso 1 1 calc R . .
C43 C 0.77000(16) 1.03424(14) 0.17171(14) 0.0260(3) Uani 1 1 d . . .
H43 H 0.7940 1.1121 0.1810 0.031 Uiso 1 1 calc R . .
C44 C 0.65629(15) 0.98362(14) 0.17330(13) 0.0237(3) Uani 1 1 d . . .
H44 H 0.6024 1.0266 0.1840 0.028 Uiso 1 1 calc R . .
C45 C 0.62204(15) 0.86978(14) 0.15918(13) 0.0223(3) Uani 1 1 d . . .
H45 H 0.5441 0.8345 0.1597 0.027 Uiso 1 1 calc R . .
C46 C 0.70116(16) 0.80700(14) 0.14430(13) 0.0241(3) Uani 1 1 d . . .
H46 H 0.6768 0.7291 0.1347 0.029 Uiso 1 1 calc R . .
C47 C 0.9031(2) 0.7904(2) 0.12912(19) 0.0416(5) Uani 1 1 d . . .
H47A H 0.9341 0.7968 0.0708 0.062 Uiso 1 1 calc R . .
H47B H 0.8611 0.7091 0.1090 0.062 Uiso 1 1 calc R . .
H47C H 0.9709 0.8221 0.1984 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 1.9744(13) . ?
Ge1 O1 1.9756(13) 2_666 ?
Ge1 C1 2.0339(14) . ?
O1 H1 0.98(5) . ?
O1 Ge1 1.9756(12) 2_666 ?
C1 C6 1.4097(18) . ?
C1 C2 1.4126(18) . ?
C2 C3 1.3963(19) . ?
C2 C7 1.5002(19) . ?
C3 C4 1.3913(19) . ?
C4 C5 1.3895(19) . ?
C5 C6 1.3978(19) . ?
C6 C19 1.5050(18) . ?
C7 C8 1.412(2) . ?
C7 C12 1.414(2) . ?
C8 C9 1.398(2) . ?
C8 C13 1.524(2) . ?
C9 C10 1.385(3) . ?
C10 C11 1.389(3) . ?
C11 C12 1.398(2) . ?
C12 C16 1.524(2) . ?
C13 C14 1.532(2) . ?
C13 C15 1.533(2) . ?
C16 C18 1.531(2) . ?
C16 C17 1.535(2) . ?
C19 C24 1.4107(19) . ?
C19 C20 1.4151(18) . ?
C20 C21 1.3962(19) . ?
C20 C25 1.5224(19) . ?
C21 C22 1.389(2) . ?
C22 C23 1.392(2) . ?
C23 C24 1.399(2) . ?
C24 C28 1.5274(19) . ?
C25 C27 1.534(2) . ?
C25 C26 1.535(2) . ?
C28 C30 1.531(2) . ?
C28 C29 1.535(2) . ?
C31 C36 1.392(3) . ?
C31 C32 1.395(2) . ?
C31 C37 1.509(3) . ?
C32 C33 1.389(3) . ?
C33 C34 1.385(3) . ?
C34 C35 1.386(3) . ?
C35 C36 1.391(3) . ?
C41 C46 1.393(2) . ?
C41 C42 1.395(2) . ?
C41 C47 1.507(3) . ?
C42 C43 1.387(2) . ?
C43 C44 1.388(2) . ?
C44 C45 1.387(2) . ?
C45 C46 1.390(2) . ?
