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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/4/06/23/4062358.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_4062358
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         'C20 H26 N2 O4 Sn '
_chemical_formula_sum            'C20 H26 N2 O4 Sn'
_chemical_formula_weight         477.13
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.97(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.232(5)
_cell_length_b                   14.168(4)
_cell_length_c                   15.866(4)
_cell_measurement_temperature    173
_cell_volume                     2050(1)
_diffrn_ambient_temperature      173
_exptl_crystal_density_diffrn    1.546
_cod_duplicate_entry             4062355
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C20 H26 N2 O4 Sn '
_cod_database_code               4062358
loop_
_symmetry_equiv_pos_as_xyz
'  +x,  +y,  +z'
'  +x,  -y,1/2+z'
'1/2+x,1/2+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 0.13296(2) 0.204677(10) 0.583290(16) 0.01863(5) Uani 1 1 d . . .
O1 O 0.2124(3) 0.18973(15) 0.46632(13) 0.0255(4) Uani 1 1 d . . .
O2 O 0.2695(3) 0.24424(17) 0.34477(13) 0.0328(5) Uani 1 1 d . . .
O3 O 0.2303(2) 0.06901(15) 0.59308(12) 0.0262(4) Uani 1 1 d . . .
O4 O 0.3244(3) -0.05410(18) 0.66864(16) 0.0444(6) Uani 1 1 d . . .
N1 N 0.0792(3) 0.35427(19) 0.49430(16) 0.0227(5) Uani 1 1 d . . .
N2 N 0.1034(3) 0.13041(19) 0.72524(15) 0.0255(5) Uani 1 1 d . . .
C1 C 0.2136(3) 0.2547(2) 0.40863(17) 0.0227(6) Uani 1 1 d . . .
C2 C 0.1364(3) 0.3460(2) 0.42193(17) 0.0216(5) Uani 1 1 d . . .
C3 C 0.1229(4) 0.4175(2) 0.36134(19) 0.0297(7) Uani 1 1 d . . .
H3 H 0.1666 0.4112 0.3113 0.036 Uiso 1 1 calc R . .
C4 C 0.0452(4) 0.4977(2) 0.3747(2) 0.0333(7) Uani 1 1 d . . .
H4 H 0.0335 0.5468 0.3335 0.040 Uiso 1 1 calc R . .
C5 C -0.0154(3) 0.5058(2) 0.4487(2) 0.0326(7) Uani 1 1 d . . .
H5 H -0.0698 0.5603 0.4590 0.039 Uiso 1 1 calc R . .
C6 C 0.0049(3) 0.4327(2) 0.50736(19) 0.0264(6) Uani 1 1 d . . .
H6 H -0.0352 0.4385 0.5587 0.032 Uiso 1 1 calc R . .
C7 C 0.2480(4) 0.0153(2) 0.66066(18) 0.0270(6) Uani 1 1 d . . .
C8 C 0.1705(3) 0.0465(2) 0.73334(18) 0.0233(6) Uani 1 1 d . . .
C9 C 0.1768(5) -0.0098(3) 0.8048(3) 0.0290(9) Uani 1 1 d . . .
H9 H 0.2225 -0.0701 0.8073 0.035 Uiso 1 1 calc R . .
C10 C 0.1147(5) 0.0242(4) 0.8726(3) 0.0358(11) Uani 1 1 d . . .
H10 H 0.1184 -0.0120 0.9233 0.043 Uiso 1 1 calc R . .
C11 C 0.0472(4) 0.1112(3) 0.8658(2) 0.0371(8) Uani 1 1 d . . .
H11 H 0.0047 0.1360 0.9119 0.045 Uiso 1 1 calc R . .
C12 C 0.0421(4) 0.1621(2) 0.79097(19) 0.0308(7) Uani 1 1 d . . .
H12 H -0.0064 0.2214 0.7861 0.037 Uiso 1 1 calc R . .
C13 C -0.0990(3) 0.1691(2) 0.54292(19) 0.0260(6) Uani 1 1 d . . .
C14 C -0.1178(4) 0.0645(2) 0.5581(2) 0.0347(7) Uani 1 1 d . . .
H14A H -0.0552 0.0285 0.5251 0.052 Uiso 1 1 calc R . .
H14B H -0.2205 0.0468 0.5399 0.052 Uiso 1 1 calc R . .
H14C H -0.0897 0.0506 0.6189 0.052 Uiso 1 1 calc R . .
C15 C -0.1973(4) 0.2258(3) 0.5932(3) 0.0451(9) Uani 1 1 d . . .
H15A H -0.1838 0.2934 0.5835 0.068 Uiso 1 1 calc R . .
H15B H -0.1710 0.2119 0.6541 0.068 Uiso 1 1 calc R . .
H15C H -0.3000 0.2087 0.5741 0.068 Uiso 1 1 calc R . .
C16 C -0.1425(7) 0.1885(4) 0.4474(4) 0.0414(12) Uani 1 1 d . . .
H16A H -0.1311 0.2560 0.4364 0.062 Uiso 1 1 calc R . .
H16B H -0.2449 0.1701 0.4294 0.062 Uiso 1 1 calc R . .
H16C H -0.0792 0.1520 0.4153 0.062 Uiso 1 1 calc R . .
C17 C 0.3142(3) 0.2856(2) 0.65605(19) 0.0258(6) Uani 1 1 d . . .
C18 C 0.4108(7) 0.2219(3) 0.7192(4) 0.0389(12) Uani 1 1 d . . .
H18A H 0.3530 0.1972 0.7611 0.058 Uiso 1 1 calc R . .
H18B H 0.4938 0.2584 0.7486 0.058 Uiso 1 1 calc R . .
H18C H 0.4474 0.1693 0.6884 0.058 Uiso 1 1 calc R . .
C19 C 0.2529(4) 0.3666(3) 0.7033(2) 0.0374(8) Uani 1 1 d . . .
H19A H 0.1921 0.3410 0.7432 0.056 Uiso 1 1 calc R . .
H19B H 0.1933 0.4079 0.6621 0.056 Uiso 1 1 calc R . .
H19C H 0.3341 0.4029 0.7349 0.056 Uiso 1 1 calc R . .
C20 C 0.4110(4) 0.3237(2) 0.5934(2) 0.0314(7) Uani 1 1 d . . .
H20A H 0.4497 0.2708 0.5638 0.047 Uiso 1 1 calc R . .
H20B H 0.4927 0.3598 0.6248 0.047 Uiso 1 1 calc R . .
H20C H 0.3525 0.3648 0.5515 0.047 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 O3 2.117(2) . ?
Sn O1 2.110(2) . ?
Sn C13 2.196(3) . ?
Sn C17 2.201(3) . ?
Sn N2 2.539(3) . ?
Sn N1 2.552(3) . ?
O1 C1 1.299(4) . ?
O2 C1 1.216(3) . ?
O3 C7 1.304(4) . ?
O4 C7 1.205(4) . ?
N1 C6 1.339(4) . ?
N1 C2 1.342(4) . ?
N2 C8 1.338(4) . ?
N2 C12 1.339(4) . ?
C1 C2 1.507(4) . ?
C2 C3 1.389(4) . ?
C3 C4 1.377(5) . ?
C4 C5 1.381(5) . ?
C5 C6 1.386(4) . ?
C7 C8 1.515(4) . ?
C8 C9 1.380(5) . ?
C9 C10 1.383(4) . ?
C10 C11 1.378(6) . ?
C11 C12 1.383(4) . ?
C13 C14 1.515(4) . ?
C13 C15 1.526(5) . ?
C13 C16 1.531(6) . ?
C17 C20 1.535(4) . ?
C17 C19 1.527(5) . ?
C17 C18 1.528(6) . ?
