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#$Date: 2017-02-15 09:55:14 +0200 (Wed, 15 Feb 2017) $
#$Revision: 192115 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/23/4062360.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_4062360
loop_
_publ_author_name
'Dakternieks, Dainis'
'Duthie, Andrew'
'Smyth, Douglas R.'
'Stapleton, Clynton P. D.'
'Tiekink, Edward R. T.'
_publ_section_title
;
 Steric Control over Molecular Structure and Supramolecular Association
 Exerted by Tin- and Ligand-Bound Groups in Diorganotin Carboxylates
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              4599
_journal_page_last               4603
_journal_paper_doi               10.1021/om0340140
_journal_volume                  22
_journal_year                    2003
_chemical_formula_moiety         'C25 H36 N2 O6 Sn'
_chemical_formula_sum            'C25 H36 N2 O6 Sn'
_chemical_formula_weight         579.25
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.00(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.754(3)
_cell_length_b                   19.473(2)
_cell_length_c                   13.379(2)
_cell_measurement_temperature    173
_cell_volume                     2535.0(9)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.518
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062360
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  -x,1/2+y,1/2-z'
'  -x,  -y,  -z'
'  +x,1/2-y,1/2+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
Sn Sn 0.25256(2) 0.241194(10) 0.319590(15) 0.01534(6) Uani 1 1 d . . .
O1 O 0.1183(2) 0.29713(11) 0.20270(15) 0.0190(4) Uani 1 1 d . . .
O2 O -0.0721(2) 0.35363(12) 0.14733(17) 0.0249(5) Uani 1 1 d . . .
O3 O 0.3575(2) 0.23210(11) 0.17775(15) 0.0214(5) Uani 1 1 d . . .
O4 O 0.5360(3) 0.20219(14) 0.09427(18) 0.0340(6) Uani 1 1 d . . .
O5 O 0.26514(19) 0.20454(7) 0.49598(8) 0.0215(5) Uani 1 1 d D . .
H5A H 0.2200 0.1680 0.5049 0.032 Uiso 1 1 d D . .
H5B H 0.3017 0.2166 0.5524 0.032 Uiso 1 1 d D . .
O6 O 0.1024(3) 0.09499(13) 0.52236(18) 0.0327(6) Uani 1 1 d . . .
H6O H 0.0426 0.1104 0.5587 0.050 Uiso 1 1 calc R . .
N1 N 0.0192(3) 0.27387(12) 0.38035(19) 0.0173(5) Uani 1 1 d . . .
N2 N 0.4871(3) 0.19130(13) 0.35187(19) 0.0184(5) Uani 1 1 d . . .
C1 C -0.0024(3) 0.32024(15) 0.2122(2) 0.0178(6) Uani 1 1 d . . .
C2 C -0.0628(3) 0.30636(15) 0.3103(2) 0.0177(6) Uani 1 1 d . . .
C3 C -0.1947(3) 0.32856(16) 0.3263(3) 0.0224(7) Uani 1 1 d . . .
H3 H -0.2501 0.3507 0.2747 0.027 Uiso 1 1 calc R . .
C4 C -0.2429(3) 0.31762(17) 0.4192(3) 0.0262(7) Uani 1 1 d . . .
H4 H -0.3321 0.3327 0.4334 0.031 Uiso 1 1 calc R . .
C5 C -0.1589(3) 0.28407(17) 0.4917(2) 0.0246(7) Uani 1 1 d . . .
H5 H -0.1908 0.2754 0.5560 0.030 Uiso 1 1 calc R . .
C6 C -0.0285(3) 0.26338(16) 0.4700(2) 0.0214(6) Uani 1 1 d . . .
H6 H 0.0285 0.2410 0.5205 0.026 Uiso 1 1 calc R . .
C7 C 0.4799(3) 0.20744(16) 0.1717(2) 0.0211(6) Uani 1 1 d . . .
C8 C 0.5543(3) 0.18386(15) 0.2693(2) 0.0188(6) Uani 1 1 d . . .
C9 C 0.6846(3) 0.15570(17) 0.2711(3) 0.0240(7) Uani 1 1 d . . .
H9 H 0.7298 0.1509 0.2108 0.029 Uiso 1 1 calc R . .
C10 C 0.7491(3) 0.13441(17) 0.3619(3) 0.0270(7) Uani 1 1 d . . .
H10 H 0.8390 0.1154 0.3646 0.032 Uiso 1 1 calc R . .
C11 C 0.6806(3) 0.14128(17) 0.4473(3) 0.0260(7) Uani 1 1 d . . .
H11 H 0.7214 0.1268 0.5103 0.031 Uiso 1 1 calc R . .
C12 C 0.5505(3) 0.16978(17) 0.4393(2) 0.0238(7) Uani 1 1 d . . .
H12 H 0.5031 0.1745 0.4986 0.029 Uiso 1 1 calc R . .
C13 C 0.3434(3) 0.33765(16) 0.3696(2) 0.0194(6) Uani 1 1 d . . .
H13 H 0.4141 0.3272 0.4253 0.023 Uiso 1 1 calc R . .
C14 C 0.2409(4) 0.38725(17) 0.4105(3) 0.0270(7) Uani 1 1 d . . .
H14A H 0.1995 0.3659 0.4684 0.032 Uiso 1 1 calc R . .
H14B H 0.1661 0.3962 0.3582 0.032 Uiso 1 1 calc R . .
C15 C 0.3079(4) 0.45558(19) 0.4435(3) 0.0337(8) Uani 1 1 d . . .
H15A H 0.2371 0.4869 0.4674 0.040 Uiso 1 1 calc R . .
H15B H 0.3774 0.4473 0.4997 0.040 Uiso 1 1 calc R . .
C16 C 0.3757(4) 0.48884(17) 0.3577(3) 0.0323(8) Uani 1 1 d . . .
H16A H 0.3051 0.5005 0.3036 0.039 Uiso 1 1 calc R . .
H16B H 0.4213 0.5319 0.3811 0.039 Uiso 1 1 calc R . .
C17 C 0.4803(4) 0.44123(18) 0.3176(3) 0.0351(9) Uani 1 1 d . . .
H17A H 0.5561 0.4339 0.3697 0.042 Uiso 1 1 calc R . .
H17B H 0.5196 0.4629 0.2590 0.042 Uiso 1 1 calc R . .
C18 C 0.4171(4) 0.37136(17) 0.2861(3) 0.0266(7) Uani 1 1 d . . .
H18A H 0.3511 0.3780 0.2272 0.032 Uiso 1 1 calc R . .
H18B H 0.4908 0.3404 0.2659 0.032 Uiso 1 1 calc R . .
C19 C 0.1585(3) 0.14182(15) 0.2928(2) 0.0184(6) Uani 1 1 d . . .
H19 H 0.0898 0.1360 0.3443 0.022 Uiso 1 1 calc R . .
C20 C 0.0779(4) 0.13894(18) 0.1903(3) 0.0295(8) Uani 1 1 d . . .
H20A H 0.0078 0.1758 0.1865 0.035 Uiso 1 1 calc R . .
H20B H 0.1415 0.1475 0.1372 0.035 Uiso 1 1 calc R . .
C21 C 0.0067(4) 0.06938(19) 0.1713(3) 0.0342(9) Uani 1 1 d . . .
H21A H -0.0691 0.0647 0.2163 0.041 Uiso 1 1 calc R . .
H21B H -0.0338 0.0679 0.1014 0.041 Uiso 1 1 calc R . .
C22 C 0.1054(4) 0.00945(19) 0.1886(3) 0.0376(9) Uani 1 1 d . . .
H22A H 0.1726 0.0098 0.1365 0.045 Uiso 1 1 calc R . .
H22B H 0.0534 -0.0342 0.1824 0.045 Uiso 1 1 calc R . .
C23 C 0.1823(4) 0.01310(17) 0.2922(3) 0.0318(8) Uani 1 1 d . . .
H23A H 0.2489 -0.0252 0.2997 0.038 Uiso 1 1 calc R . .
H23B H 0.1160 0.0080 0.3446 0.038 Uiso 1 1 calc R . .
C24 C 0.2589(3) 0.08190(15) 0.3066(3) 0.0250(7) Uani 1 1 d . . .
H24A H 0.3058 0.0837 0.3746 0.030 Uiso 1 1 calc R . .
H24B H 0.3296 0.0856 0.2573 0.030 Uiso 1 1 calc R . .
C25 C 0.1642(4) 0.0359(2) 0.5677(3) 0.0401(9) Uani 1 1 d . . .
H25A H 0.2626 0.0356 0.5570 0.060 Uiso 1 1 calc R . .
H25B H 0.1210 -0.0054 0.5378 0.060 Uiso 1 1 calc R . .
H25C H 0.1519 0.0365 0.6398 0.060 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
Sn C19 2.161(3) . ?
Sn C13 2.163(3) . ?
Sn O3 2.225(2) . ?
Sn O1 2.250(2) . ?
Sn O5 2.4603(11) . ?
Sn N2 2.495(3) . ?
Sn N1 2.550(3) . ?
O1 C1 1.275(4) . ?
O2 C1 1.247(4) . ?
O3 C7 1.294(4) . ?
O4 C7 1.209(4) . ?
O6 C25 1.416(4) . ?
N1 C6 1.332(4) . ?
N1 C2 1.347(4) . ?
N2 C8 1.331(4) . ?
N2 C12 1.351(4) . ?
C1 C2 1.500(4) . ?
C2 C3 1.388(4) . ?
C3 C4 1.375(4) . ?
C4 C5 1.389(5) . ?
C5 C6 1.384(4) . ?
C7 C8 1.520(4) . ?
C8 C9 1.383(4) . ?
C9 C10 1.392(5) . ?
C10 C11 1.369(5) . ?
C11 C12 1.382(4) . ?
C13 C14 1.519(4) . ?
C13 C18 1.520(4) . ?
C14 C15 1.534(5) . ?
C15 C16 1.510(5) . ?
C16 C17 1.505(5) . ?
C17 C18 1.541(5) . ?
C19 C24 1.526(4) . ?
C19 C20 1.534(4) . ?
C20 C21 1.535(5) . ?
C21 C22 1.520(5) . ?
C22 C23 1.531(6) . ?
C23 C24 1.540(4) . ?
