#------------------------------------------------------------------------------
#$Date: 2022-09-15 14:30:03 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277873 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/06/7100603.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_7100603
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 O Sn'
_chemical_formula_sum            'C44 H54 O Sn'
_chemical_formula_weight         717.56
_chemical_name_common            4
_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                111.010(8)
_cell_angle_beta                 102.783(8)
_cell_angle_gamma                102.983(6)
_cell_formula_units_Z            2
_cell_length_a                   11.965(5)
_cell_length_b                   13.328(5)
_cell_length_c                   13.730(9)
_cell_measurement_temperature    90(2)
_cell_volume                     1879.0(16)
_diffrn_ambient_temperature      90(2)
_exptl_crystal_density_diffrn    1.268
_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               7100603
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
Sn1 Sn 0.117375(10) 0.129285(9) 0.064993(9) 0.01654(4) Uani 1 1 d . . .
O1 O 0.03390(13) -0.02543(10) -0.08393(11) 0.0208(3) Uani 1 1 d . . .
H1 H 0.054(2) -0.042(2) -0.125(2) 0.044(8) Uiso 1 1 d . . .
C1 C 0.01263(14) 0.22659(12) 0.00547(12) 0.0123(3) Uani 1 1 d . . .
C2 C -0.04660(14) 0.28792(12) 0.06982(12) 0.0121(3) Uani 1 1 d . . .
C3 C -0.10019(14) 0.35977(13) 0.03815(13) 0.0145(3) Uani 1 1 d . . .
H3A H -0.1402 0.4006 0.0823 0.017 Uiso 1 1 calc R . .
C4 C -0.09490(14) 0.37137(13) -0.05745(13) 0.0153(3) Uani 1 1 d . . .
H4A H -0.1331 0.4184 -0.0800 0.018 Uiso 1 1 calc R . .
C5 C -0.03344(15) 0.31390(13) -0.11986(13) 0.0155(3) Uani 1 1 d . . .
H5A H -0.0281 0.3233 -0.1843 0.019 Uiso 1 1 calc R . .
C6 C 0.02070(14) 0.24241(12) -0.08941(12) 0.0124(3) Uani 1 1 d . . .
C7 C 0.09392(15) 0.18695(13) -0.15368(13) 0.0138(3) Uani 1 1 d . . .
C8 C 0.03616(16) 0.08599(13) -0.25237(13) 0.0171(3) Uani 1 1 d . . .
C9 C 0.10784(17) 0.03472(15) -0.30745(15) 0.0223(4) Uani 1 1 d . . .
H9A H 0.0699 -0.0333 -0.3742 0.027 Uiso 1 1 calc R . .
C10 C 0.23394(18) 0.08199(16) -0.26583(16) 0.0253(4) Uani 1 1 d . . .
H10A H 0.2816 0.0458 -0.3036 0.030 Uiso 1 1 calc R . .
C11 C 0.28943(17) 0.18083(15) -0.17025(15) 0.0223(4) Uani 1 1 d . . .
H11A H 0.3756 0.2128 -0.1430 0.027 Uiso 1 1 calc R . .
C12 C 0.22210(15) 0.23572(14) -0.11188(14) 0.0167(3) Uani 1 1 d . . .
C13 C -0.05194(14) 0.28118(12) 0.17598(13) 0.0126(3) Uani 1 1 d . . .
C14 C 0.05009(14) 0.34271(13) 0.27268(13) 0.0145(3) Uani 1 1 d . . .
C15 C 0.04076(16) 0.33878(14) 0.37101(13) 0.0187(3) Uani 1 1 d . . .
H15A H 0.1092 0.3795 0.4368 0.022 Uiso 1 1 calc R . .
C16 C -0.06693(16) 0.27635(14) 0.37380(14) 0.0202(3) Uani 1 1 d . . .
H16A H -0.0722 0.2758 0.4417 0.024 Uiso 1 1 calc R . .
C17 C -0.16665(15) 0.21487(14) 0.27866(14) 0.0176(3) Uani 1 1 d . . .
H17A H -0.2398 0.1718 0.2816 0.021 Uiso 1 1 calc R . .
C18 C -0.16131(14) 0.21523(13) 0.17795(13) 0.0142(3) Uani 1 1 d . . .
C19 C -0.10173(16) 0.03378(14) -0.29975(14) 0.0200(3) Uani 1 1 d . . .
H19A H -0.1342 0.0607 -0.2375 0.024 Uiso 1 1 calc R . .
C20 C 0.28621(15) 0.34947(15) -0.01019(14) 0.0208(3) Uani 1 1 d . . .
H20A H 0.2296 0.3611 0.0333 0.025 Uiso 1 1 calc R . .
C21 C 0.16668(15) 0.42032(14) 0.27438(13) 0.0179(3) Uani 1 1 d . . .
H21A H 0.1685 0.3928 0.1969 0.021 Uiso 1 1 calc R . .
C22 C -0.27188(15) 0.14670(13) 0.07433(14) 0.0162(3) Uani 1 1 d . . .
H22A H -0.2435 0.1362 0.0092 0.019 Uiso 1 1 calc R . .
C23 C -0.14786(18) -0.09735(15) -0.35227(15) 0.0276(4) Uani 1 1 d . . .
H23A H -0.2363 -0.1254 -0.3706 0.041 Uiso 1 1 calc R . .
H23B H -0.1097 -0.1239 -0.2999 0.041 Uiso 1 1 calc R . .
H23C H -0.1270 -0.1264 -0.4198 0.041 Uiso 1 1 calc R . .
C24 C -0.15412(19) 0.07433(17) -0.38529(16) 0.0306(4) Uani 1 1 d . . .
H24A H -0.1326 0.1575 -0.3500 0.046 Uiso 1 1 calc R . .
H24B H -0.2428 0.0390 -0.4150 0.046 Uiso 1 1 calc R . .
H24C H -0.1205 0.0525 -0.4456 0.046 Uiso 1 1 calc R . .
C25 C 0.40384(17) 0.35435(18) 0.06588(17) 0.0327(5) Uani 1 1 d . . .
H25A H 0.3878 0.2891 0.0842 0.049 Uiso 1 1 calc R . .
H25B H 0.4346 0.4253 0.1339 0.049 Uiso 1 1 calc R . .
H25C H 0.4646 0.3518 0.0283 0.049 Uiso 1 1 calc R . .
C26 C 0.31096(18) 0.44727(15) -0.04516(16) 0.0279(4) Uani 1 1 d . . .
H26A H 0.2342 0.4459 -0.0902 0.042 Uiso 1 1 calc R . .
H26B H 0.3661 0.4381 -0.0884 0.042 Uiso 1 1 calc R . .
H26C H 0.3484 0.5202 0.0208 0.042 Uiso 1 1 calc R . .
C27 C 0.28209(16) 0.41786(17) 0.34661(16) 0.0277(4) Uani 1 1 d . . .
H27A H 0.3532 0.4606 0.3364 0.042 Uiso 1 1 calc R . .
H27B H 0.2796 0.3387 0.3254 0.042 Uiso 1 1 calc R . .
H27C H 0.2876 0.4527 0.4244 0.042 Uiso 1 1 calc R . .
C28 C 0.16399(17) 0.54263(15) 0.31085(16) 0.0268(4) Uani 1 1 d . . .
H28A H 0.2373 0.5913 0.3088 0.040 Uiso 1 1 calc R . .
H28B H 0.1610 0.5716 0.3864 0.040 Uiso 1 1 calc R . .
H28C H 0.0919 0.5431 0.2607 0.040 Uiso 1 1 calc R . .
C29 C -0.36351(16) 0.21001(15) 0.06860(15) 0.0235(4) Uani 1 1 d . . .
H29A H -0.4297 0.1671 -0.0025 0.035 Uiso 1 1 calc R . .
H29B H -0.3227 0.2860 0.0756 0.035 Uiso 1 1 calc R . .
H29C H -0.3967 0.2175 0.1290 0.035 Uiso 1 1 calc R . .
C30 C -0.33587(15) 0.02765(14) 0.06351(15) 0.0203(3) Uani 1 1 d . . .
H30A H -0.3989 -0.0169 -0.0093 0.030 Uiso 1 1 calc R . .
H30B H -0.3732 0.0351 0.1213 0.030 Uiso 1 1 calc R . .
H30C H -0.2763 -0.0112 0.0716 0.030 Uiso 1 1 calc R . .
C40 C -0.44805(17) 0.00860(16) -0.29765(15) 0.0248(4) Uani 1 1 d . . .
C41 C -0.41240(18) -0.06202(18) -0.25283(16) 0.0297(4) Uani 1 1 d . . .
H41A H -0.3468 -0.0293 -0.1852 0.036 Uiso 1 1 calc R . .
C42 C -0.4701(2) -0.17897(18) -0.30418(17) 0.0336(5) Uani 1 1 d . . .
H42A H -0.4440 -0.2255 -0.2718 0.040 Uiso 1 1 calc R . .
C43 C -0.56603(19) -0.22807(18) -0.40308(17) 0.0331(5) Uani 1 1 d . . .
H43A H -0.6056 -0.3083 -0.4392 0.040 Uiso 1 1 calc R . .
C44 C -0.60346(18) -0.15898(18) -0.44853(16) 0.0318(4) Uani 1 1 d . . .
H74A H -0.6697 -0.1918 -0.5157 0.038 Uiso 1 1 calc R . .
C45 C -0.54469(17) -0.04188(17) -0.39645(15) 0.0270(4) Uani 1 1 d . . .
H45A H -0.5709 0.0045 -0.4289 0.032 Uiso 1 1 calc R . .
C46 C -0.3859(2) 0.13595(17) -0.24139(18) 0.0363(5) Uani 1 1 d . . .
H46A H -0.4308 0.1716 -0.1956 0.054 Uiso 1 1 calc R . .
H46B H -0.3837 0.1651 -0.2974 0.054 Uiso 1 1 calc R . .
H46C H -0.3027 0.1540 -0.1946 0.054 Uiso 1 1 calc R . .
C50 C -0.68267(17) -0.64204(16) -0.35555(14) 0.0243(4) Uani 1 1 d . . .
C51 C -0.64963(17) -0.53013(16) -0.34477(14) 0.0253(4) Uani 1 1 d . . .
H51A H -0.5719 -0.4959 -0.3467 0.030 Uiso 1 1 calc R . .
C52 C -0.72840(18) -0.46839(16) -0.33134(15) 0.0264(4) Uani 1 1 d . . .
H52A H -0.7041 -0.3922 -0.3236 0.032 Uiso 1 1 calc R . .
C53 C -0.84251(17) -0.51710(15) -0.32918(14) 0.0233(4) Uani 1 1 d . . .
H53A H -0.8967 -0.4748 -0.3201 0.028 Uiso 1 1 calc R . .
C54 C -0.87660(17) -0.62797(16) -0.34035(14) 0.0226(4) Uani 1 1 d . . .
H54A H -0.9549 -0.6622 -0.3395 0.027 Uiso 1 1 calc R . .
C55 C -0.79734(17) -0.68964(16) -0.35285(14) 0.0235(4) Uani 1 1 d . . .
H55A H -0.8217 -0.7654 -0.3597 0.028 Uiso 1 1 calc R . .
C56 C -0.5954(2) -0.7078(2) -0.36785(19) 0.0406(5) Uani 1 1 d . . .
H56A H -0.6379 -0.7878 -0.3870 0.061 Uiso 1 1 calc R . .
H56B H -0.5280 -0.6752 -0.2980 0.061 Uiso 1 1 calc R . .
H56C H -0.5635 -0.7032 -0.4266 0.061 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
Sn1 O1 2.1397(16) . ?
Sn1 O1 2.1449(14) 2 ?
Sn1 C1 2.2267(16) . ?
O1 Sn1 2.1449(14) 2 ?
O1 H1 0.65(2) . ?
C1 C2 1.404(2) . ?
C1 C6 1.412(2) . ?
C2 C3 1.403(2) . ?
C2 C13 1.506(2) . ?
C3 C4 1.389(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.387(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.395(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.503(2) . ?
C7 C8 1.409(2) . ?
C7 C12 1.414(2) . ?
C8 C9 1.398(2) . ?
C8 C19 1.521(2) . ?
C9 C10 1.390(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.371(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.399(2) . ?
C11 H11A 0.9500 . ?
C12 C20 1.524(2) . ?
C13 C14 1.406(2) . ?
C13 C18 1.415(2) . ?
C14 C15 1.397(2) . ?
C14 C21 1.529(2) . ?
C15 C16 1.385(2) . ?
C15 H15A 0.9500 . ?
C16 C17 1.380(2) . ?
C16 H16A 0.9500 . ?
C17 C18 1.400(2) . ?
C17 H17A 0.9500 . ?
C18 C22 1.517(2) . ?
C19 C24 1.532(2) . ?
C19 C23 1.538(2) . ?
C19 H19A 1.0000 . ?
C20 C25 1.528(2) . ?
C20 C26 1.535(2) . ?
C20 H20A 1.0000 . ?
C21 C27 1.526(2) . ?
C21 C28 1.535(2) . ?
C21 H21A 1.0000 . ?
C22 C29 1.532(2) . ?
C22 C30 1.536(2) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
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 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C40 C41 1.388(3) . ?
C40 C45 1.390(3) . ?
C40 C46 1.506(3) . ?
C41 C42 1.384(3) . ?
C41 H41A 0.9500 . ?
C42 C43 1.388(3) . ?
C42 H42A 0.9500 . ?
C43 C44 1.383(3) . ?
C43 H43A 0.9500 . ?
C44 C45 1.388(3) . ?
C44 H74A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C50 C55 1.391(3) . ?
C50 C51 1.398(3) . ?
C50 C56 1.507(3) . ?
C51 C52 1.384(3) . ?
C51 H51A 0.9500 . ?
C52 C53 1.386(3) . ?
C52 H52A 0.9500 . ?
C53 C54 1.383(2) . ?
C53 H53A 0.9500 . ?
C54 C55 1.388(2) . ?
C54 H54A 0.9500 . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
