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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/4/06/23/4062363.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_4062363
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         'C32 H34 N2 O4 Sn'
_chemical_formula_sum            'C32 H34 N2 O4 Sn'
_chemical_formula_weight         629.32
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.02(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.135(6)
_cell_length_b                   15.315(2)
_cell_length_c                   18.251(9)
_cell_measurement_temperature    173
_cell_volume                     2790(2)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.498
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4062363
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
1/2-x,1/2+y,1/2-z
'  -x,  -y,  -z'
1/2+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 0.000458(19) 0.158030(12) 0.177129(11) 0.01692(6) Uani 1 1 d . . .
O1 O 0.0794(2) 0.13535(14) 0.08028(11) 0.0244(5) Uani 1 1 d . . .
O2 O 0.0669(2) 0.09365(19) -0.03677(13) 0.0384(6) Uani 1 1 d . . .
O3 O 0.2061(2) 0.17205(14) 0.21873(11) 0.0236(5) Uani 1 1 d . . .
O4 O 0.3803(2) 0.18320(16) 0.31113(13) 0.0328(5) Uani 1 1 d . . .
N1 N -0.1911(2) 0.13607(16) 0.06406(13) 0.0200(5) Uani 1 1 d . . .
N2 N 0.0366(2) 0.17637(15) 0.31714(13) 0.0210(5) Uani 1 1 d . . .
C1 C 0.0143(3) 0.1132(2) 0.01564(16) 0.0239(6) Uani 1 1 d . . .
C2 C -0.1371(3) 0.11268(19) 0.00652(16) 0.0211(6) Uani 1 1 d . . .
C3 C -0.2142(3) 0.0885(2) -0.06252(17) 0.0299(7) Uani 1 1 d . . .
H3 H -0.1717 0.0727 -0.1030 0.036 Uiso 1 1 calc R . .
C4 C -0.3501(3) 0.0881(2) -0.07034(18) 0.0329(8) Uani 1 1 d . . .
H4 H -0.4030 0.0709 -0.1162 0.039 Uiso 1 1 calc R . .
C5 C -0.4121(3) 0.1130(2) -0.01074(18) 0.0278(7) Uani 1 1 d . . .
C6 C -0.5527(3) 0.1132(3) -0.0135(2) 0.0379(9) Uani 1 1 d . . .
H6 H -0.6100 0.0966 -0.0582 0.045 Uiso 1 1 calc R . .
C7 C -0.6070(3) 0.1365(2) 0.0466(2) 0.0407(9) Uani 1 1 d . . .
H7 H -0.7016 0.1367 0.0433 0.049 Uiso 1 1 calc R . .
C8 C -0.5242(3) 0.1603(3) 0.1138(2) 0.0377(8) Uani 1 1 d . . .
H8 H -0.5629 0.1759 0.1557 0.045 Uiso 1 1 calc R . .
C9 C -0.3879(3) 0.1610(2) 0.11859(18) 0.0288(7) Uani 1 1 d . . .
H9 H -0.3327 0.1778 0.1639 0.035 Uiso 1 1 calc R . .
C10 C -0.3282(3) 0.13703(19) 0.05720(17) 0.0223(6) Uani 1 1 d . . .
C11 C 0.2607(3) 0.17638(18) 0.28857(17) 0.0227(6) Uani 1 1 d . . .
C12 C 0.1660(3) 0.17110(19) 0.34401(16) 0.0225(6) Uani 1 1 d . . .
C13 C 0.2169(3) 0.1602(3) 0.41999(18) 0.0345(8) Uani 1 1 d . . .
H13 H 0.3107 0.1592 0.4377 0.041 Uiso 1 1 calc R . .
C14 C 0.1288(4) 0.1510(3) 0.46749(19) 0.0437(10) Uani 1 1 d . . .
H14 H 0.1614 0.1414 0.5189 0.052 Uiso 1 1 calc R . .
C15 C -0.0101(4) 0.1556(3) 0.44182(18) 0.0343(7) Uani 1 1 d . . .
C16 C -0.1094(4) 0.1460(3) 0.4878(2) 0.0508(11) Uani 1 1 d . . .
H16 H -0.0829 0.1334 0.5393 0.061 Uiso 1 1 calc R . .
C17 C -0.2408(4) 0.1546(3) 0.4590(2) 0.0502(10) Uani 1 1 d . . .
H17 H -0.3055 0.1482 0.4906 0.060 Uiso 1 1 calc R . .
C18 C -0.2836(4) 0.1728(2) 0.3832(2) 0.0373(8) Uani 1 1 d . . .
H18 H -0.3763 0.1801 0.3640 0.045 Uiso 1 1 calc R . .
C19 C -0.1913(3) 0.1800(2) 0.33713(18) 0.0284(7) Uani 1 1 d . . .
H19 H -0.2205 0.1916 0.2857 0.034 Uiso 1 1 calc R . .
C20 C -0.0538(3) 0.1706(2) 0.36477(16) 0.0233(6) Uani 1 1 d . . .
C21 C -0.0475(3) 0.29578(19) 0.16476(16) 0.0207(6) Uani 1 1 d . . .
H21 H -0.1453 0.3036 0.1651 0.025 Uiso 1 1 calc R . .
C22 C -0.0183(4) 0.3243(2) 0.08897(18) 0.0370(9) Uani 1 1 d . . .
H22A H -0.0761 0.2910 0.0493 0.044 Uiso 1 1 calc R . .
H22B H 0.0762 0.3110 0.0860 0.044 Uiso 1 1 calc R . .
C23 C -0.0436(5) 0.4219(2) 0.0765(2) 0.0497(11) Uani 1 1 d . . .
H23A H -0.0218 0.4386 0.0276 0.060 Uiso 1 1 calc R . .
H23B H -0.1398 0.4343 0.0755 0.060 Uiso 1 1 calc R . .
C24 C 0.0391(4) 0.4757(2) 0.13641(19) 0.0351(8) Uani 1 1 d . . .
H24A H 0.1354 0.4669 0.1352 0.042 Uiso 1 1 calc R . .
H24B H 0.0182 0.5384 0.1275 0.042 Uiso 1 1 calc R . .
C25 C 0.0094(4) 0.4495(2) 0.21137(19) 0.0338(8) Uani 1 1 d . . .
H25A H -0.0847 0.4644 0.2140 0.041 Uiso 1 1 calc R . .
H25B H 0.0680 0.4831 0.2505 0.041 Uiso 1 1 calc R . .
C26 C 0.0314(4) 0.3521(2) 0.22634(17) 0.0304(7) Uani 1 1 d . . .
H26A H 0.1280 0.3387 0.2308 0.036 Uiso 1 1 calc R . .
H26B H 0.0037 0.3372 0.2743 0.036 Uiso 1 1 calc R . .
C27 C -0.0320(3) 0.02153(19) 0.19740(16) 0.0211(6) Uani 1 1 d . . .
H27 H -0.0230 -0.0082 0.1497 0.025 Uiso 1 1 calc R . .
C28 C -0.1698(3) -0.0057(2) 0.21200(19) 0.0286(7) Uani 1 1 d . . .
H28A H -0.2402 0.0196 0.1734 0.034 Uiso 1 1 calc R . .
H28B H -0.1832 0.0166 0.2611 0.034 Uiso 1 1 calc R . .
C29 C -0.1808(3) -0.1051(2) 0.2107(2) 0.0322(8) Uani 1 1 d . . .
H29A H -0.2697 -0.1223 0.2214 0.039 Uiso 1 1 calc R . .
H29B H -0.1741 -0.1266 0.1603 0.039 Uiso 1 1 calc R . .
C30 C -0.0726(4) -0.1475(2) 0.26699(19) 0.0351(8) Uani 1 1 d . . .
H30A H -0.0795 -0.2118 0.2620 0.042 Uiso 1 1 calc R . .
H30B H -0.0857 -0.1318 0.3179 0.042 Uiso 1 1 calc R . .
C31 C 0.0656(4) -0.1184(2) 0.2558(2) 0.0363(8) Uani 1 1 d . . .
H31A H 0.0837 -0.1419 0.2080 0.044 Uiso 1 1 calc R . .
H31B H 0.1336 -0.1427 0.2962 0.044 Uiso 1 1 calc R . .
C32 C 0.0787(3) -0.0187(2) 0.2554(2) 0.0337(8) Uani 1 1 d . . .
H32A H 0.0726 0.0045 0.3053 0.040 Uiso 1 1 calc R . .
H32B H 0.1674 -0.0025 0.2438 0.040 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 O1 2.092(2) . ?
Sn O3 2.101(2) . ?
Sn C27 2.158(3) . ?
Sn C21 2.168(3) . ?
Sn N2 2.533(3) . ?
Sn N1 2.597(3) . ?
O1 C1 1.293(4) . ?
O2 C1 1.211(4) . ?
O3 C11 1.300(4) . ?
O4 C11 1.215(4) . ?
N1 C2 1.316(4) . ?
N1 C10 1.373(4) . ?
N2 C12 1.320(4) . ?
N2 C20 1.371(4) . ?
C1 C2 1.515(4) . ?
C2 C3 1.412(4) . ?
C3 C4 1.359(5) . ?
C4 C5 1.401(5) . ?
C5 C6 1.417(4) . ?
C5 C10 1.424(4) . ?
C6 C7 1.358(5) . ?
C7 C8 1.408(5) . ?
C8 C9 1.369(4) . ?
C9 C10 1.411(4) . ?
C11 C12 1.514(4) . ?
C12 C13 1.403(4) . ?
C13 C14 1.355(5) . ?
C14 C15 1.406(5) . ?
C15 C20 1.418(4) . ?
C15 C16 1.426(5) . ?
C16 C17 1.351(6) . ?
C17 C18 1.405(5) . ?
C18 C19 1.366(5) . ?
C19 C20 1.405(4) . ?
C21 C22 1.527(4) . ?
C21 C26 1.527(4) . ?
C22 C23 1.527(5) . ?
C23 C24 1.504(5) . ?
C24 C25 1.505(5) . ?
C25 C26 1.527(4) . ?
C27 C28 1.525(4) . ?
C27 C32 1.532(4) . ?
C28 C29 1.526(4) . ?
C29 C30 1.513(5) . ?
C30 C31 1.517(5) . ?
C31 C32 1.532(4) . ?
