#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013265.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_2013265
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  m207
_journal_page_last  m211
_publ_section_title
;
Isostructural or not? Adducts of some aryltin halides with
(E)-1,2-bis(4-pyridyl)ethene
;
loop_
_publ_author_name
  'Bajue, Stanley A.'
  'Lewis, Choy'
  'Clarke, Karen'
  'Bramwell, Fitzgerald B.'
  'Patrick, Brian O.'
  'Brock, Carolyn Pratt'
_chemical_formula_moiety  'C54 H52 Br2 N2 Sn2'
_chemical_formula_sum  'C54 H52 Br2 N2 Sn2'
_chemical_formula_iupac  '[Sn2 Br2 (C7 H7)6 (C12 H10 N2)]'
_chemical_formula_weight  1126.18
_chemical_melting_point  122-124_C
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  11.7360(10)
_cell_length_b  12.0600(10)
_cell_length_c  18.054(2)
_cell_angle_alpha  90.
_cell_angle_beta  98.760(10)
_cell_angle_gamma  90.
_cell_volume  2525.5(4)
_cell_formula_units_Z  2
_cell_measurement_temperature  295.0(10)
_exptl_crystal_density_diffrn  1.481
_diffrn_ambient_temperature  295.0(10)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Sn 0.05330(2) 0.28466(2) 0.22384(2) 0.04040(10)
  Uani d . 1 . . Sn
  Br -0.13928(4) 0.23964(5) 0.13034(3) 0.0695(2) Uani d . 1 . . Br
  N 0.2228(3) 0.3410(3) 0.31508(18) 0.0441(8) Uani d . 1 . . N
  C1 0.3086(4) 0.3959(3) 0.2913(2) 0.0462(10) Uani d . 1 . . C
  H1 0.3098 0.3991 0.2399 0.055 Uiso calc R 1 . . H
  C2 0.3957(4) 0.4483(3) 0.3381(2) 0.0468(10) Uani d . 1 . . C
  H2 0.4526 0.4867 0.3181 0.056 Uiso calc R 1 . . H
  C3 0.3986(4) 0.4437(3) 0.4145(3) 0.0474(10) Uani d . 1 . . C
  C4 0.3091(4) 0.3856(4) 0.4397(2) 0.0597(12) Uani d . 1 . . C
  H4 0.3072 0.3794 0.4909 0.072 Uiso calc R 1 . . H
  C5 0.2235(4) 0.3374(4) 0.3892(2) 0.0563(12) Uani d . 1 . . C
  H5 0.1637 0.3008 0.4074 0.068 Uiso calc R 1 . . H
  C6 0.4922(4) 0.5007(4) 0.4640(3) 0.0539(11) Uani d . 1 . . C
  H6 0.5445 0.5412 0.4411 0.065 Uiso calc R 1 . . H
  C7 0.1643(3) 0.2487(3) 0.1434(2) 0.0407(9) Uani d . 1 . . C
  C8 0.1333(4) 0.2796(4) 0.0687(2) 0.0528(11) Uani d . 1 . . C
  H8 0.0677 0.3225 0.0549 0.063 Uiso calc R 1 . . H
  C9 0.1982(5) 0.2475(5) 0.0149(3) 0.0634(13) Uani d . 1 . . C
  H9 0.1761 0.2700 -0.0345 0.076 Uiso calc R 1 . . H
  C10 0.2953(4) 0.1825(5) 0.0329(3) 0.0599(12) Uani d . 1 . . C
  C11 0.3267(4) 0.1528(4) 0.1069(3) 0.0570(12) Uani d . 1 . . C
  H11 0.3921 0.1094 0.1204 0.068 Uiso calc R 1 . . H
  C12 0.2633(4) 0.1859(4) 0.1616(2) 0.0461(10) Uani d . 1 . . C
  H12 0.2875 0.1658 0.2112 0.055 Uiso calc R 1 . . H
  C13 0.3619(6) 0.1409(6) -0.0272(4) 0.094(2) Uani d . 1 . . C
  H13A 0.3279 0.1699 -0.0750 0.141 Uiso calc R 1 . . H
  H13B 0.3596 0.0613 -0.0286 0.141 Uiso calc R 1 . . H
  H13C 0.4406 0.1651 -0.0161 0.141 Uiso calc R 1 . . H
  C14 0.0231(3) 0.1570(3) 0.3011(2) 0.0422(9) Uani d . 1 . . C
  C15 -0.0883(4) 0.1306(4) 0.3113(3) 0.0525(11) Uani d . 1 . . C
  H15 -0.1495 0.1733 0.2880 0.063 Uiso calc R 1 . . H
  C16 -0.1103(4) 0.0416(4) 0.3556(3) 0.0592(12) Uani d . 1 . . C
  H16 -0.1859 0.0268 0.3622 0.071 Uiso calc R 1 . . H
  C17 -0.0231(4) -0.0258(4) 0.3903(3) 0.0541(11) Uani d . 1 . . C
  C18 0.0884(4) 0.0013(4) 0.3798(3) 0.0546(11) Uani d . 1 . . C
  H18 0.1494 -0.0422 0.4025 0.066 Uiso calc R 1 . . H
  C19 0.1112(4) 0.0901(4) 0.3369(2) 0.0492(10) Uani d . 1 . . C
  H19 0.1871 0.1060 0.3317 0.059 Uiso calc R 1 . . H
  C20 -0.0487(5) -0.1247(5) 0.4356(3) 0.0731(15) Uani d . 1 . . C
  H20A 0.0221 -0.1613 0.4553 0.110 Uiso calc R 1 . . H
  H20B -0.0977 -0.1751 0.4043 0.110 Uiso calc R 1 . . H
  H20C -0.0869 -0.1008 0.4763 0.110 Uiso calc R 1 . . H
  C21 0.0001(3) 0.4525(4) 0.2295(2) 0.0432(9) Uani d . 1 . . C
  C22 -0.0740(4) 0.4872(4) 0.2777(2) 0.0517(11) Uani d . 1 . . C
  H22 -0.0980 0.4365 0.3109 0.062 Uiso calc R 1 . . H
  C23 -0.1131(4) 0.5955(4) 0.2775(3) 0.0543(11) Uani d . 1 . . C
  H23 -0.1628 0.6163 0.3106 0.065 Uiso calc R 1 . . H
  C24 -0.0796(4) 0.6728(4) 0.2292(3) 0.0515(11) Uani d . 1 . . C
  C25 -0.0065(4) 0.6386(4) 0.1800(3) 0.0558(11) Uani d . 1 . . C
  H25 0.0161 0.6891 0.1461 0.067 Uiso calc R 1 . . H
  C26 0.0334(4) 0.5298(4) 0.1808(3) 0.0519(11) Uani d . 1 . . C
  H26 0.0833 0.5090 0.1479 0.062 Uiso calc R 1 . . H
  C27 -0.1207(5) 0.7914(4) 0.2286(4) 0.0743(16) Uani d . 1 . . C
  H27A -0.0884 0.8324 0.1912 0.111 Uiso calc R 1 . . H
  H27B -0.0965 0.8242 0.2769 0.111 Uiso calc R 1 . . H
  H27C -0.2033 0.7932 0.2173 0.111 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Sn 0.03584(17) 0.04718(19) 0.03681(18) -0.00080(11) 0.00093(11) -0.00687(11)
  Br 0.0475(3) 0.0967(4) 0.0603(3) -0.0048(3) -0.0044(2) -0.0208(3)
  N 0.0409(18) 0.051(2) 0.0366(18) -0.0086(16) -0.0057(14) -0.0024(15)
  C1 0.047(2) 0.047(2) 0.042(2) -0.0068(19) -0.0026(18) -0.0008(18)
  C2 0.042(2) 0.042(2) 0.053(3) -0.0047(18) -0.0019(18) -0.0010(19)
  C3 0.043(2) 0.039(2) 0.055(3) -0.0010(18) -0.0120(19) 0.0002(19)
  C4 0.074(3) 0.069(3) 0.030(2) -0.012(3) -0.011(2) 0.000(2)
  C5 0.064(3) 0.064(3) 0.037(2) -0.022(2) -0.001(2) -0.004(2)
  C6 0.053(3) 0.049(2) 0.054(2) -0.005(2) -0.011(2) 0.001(2)
  C7 0.037(2) 0.047(2) 0.036(2) -0.0034(17) 0.0000(16) -0.0060(17)
  C8 0.048(2) 0.066(3) 0.042(2) 0.009(2) -0.0026(19) -0.002(2)
  C9 0.068(3) 0.085(4) 0.037(3) -0.001(3) 0.005(2) -0.003(2)
  C10 0.059(3) 0.070(3) 0.053(3) -0.003(2) 0.015(2) -0.014(2)
  C11 0.045(2) 0.057(3) 0.069(3) 0.007(2) 0.008(2) -0.007(2)
  C12 0.042(2) 0.052(2) 0.042(2) 0.0000(19) 0.0003(17) 0.0007(19)
  C13 0.098(5) 0.116(5) 0.078(4) 0.005(4) 0.044(4) -0.027(4)
  C14 0.041(2) 0.044(2) 0.041(2) -0.0038(17) 0.0032(16) -0.0111(18)
  C15 0.039(2) 0.055(3) 0.062(3) 0.003(2) 0.005(2) 0.001(2)
  C16 0.047(3) 0.063(3) 0.069(3) -0.010(2) 0.012(2) -0.004(2)
  C17 0.064(3) 0.051(3) 0.047(3) -0.007(2) 0.006(2) -0.007(2)
  C18 0.059(3) 0.056(3) 0.047(3) 0.012(2) 0.002(2) -0.001(2)
  C19 0.037(2) 0.061(3) 0.048(2) 0.0015(19) 0.0022(18) -0.004(2)
  C20 0.090(4) 0.061(3) 0.067(3) -0.010(3) 0.009(3) 0.006(3)
  C21 0.040(2) 0.048(2) 0.039(2) -0.0016(18) -0.0014(17) -0.0071(18)
  C22 0.050(2) 0.058(3) 0.048(3) 0.000(2) 0.009(2) -0.004(2)
  C23 0.045(2) 0.060(3) 0.059(3) 0.004(2) 0.012(2) -0.014(2)
  C24 0.040(2) 0.048(2) 0.063(3) -0.0022(19) -0.005(2) -0.012(2)
  C25 0.054(3) 0.053(3) 0.060(3) -0.007(2) 0.008(2) -0.002(2)
  C26 0.049(2) 0.057(3) 0.051(3) -0.001(2) 0.011(2) -0.009(2)
  C27 0.069(3) 0.052(3) 0.103(5) 0.002(2) 0.015(3) -0.019(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Sn Br . 2.6629(6) no
  Sn N . 2.477(3) no
  Sn C7 . 2.137(4) no
  Sn C14 . 2.142(4) no
  Sn C21 . 2.125(4) no
  N C1 . 1.329(5) no
  N C5 . 1.338(5) no
  C1 C2 . 1.377(6) no
  C2 C3 . 1.376(6) no
  C3 C4 . 1.395(7) no
  C3 C6 . 1.476(6) no
  C4 C5 . 1.379(6) no
  C6 C6 3_666 1.284(9) no
  C7 C8 . 1.393(6) no
  C7 C12 . 1.384(6) no
  C8 C9 . 1.378(7) no
  C9 C10 . 1.381(7) no
  C10 C11 . 1.377(7) no
  C10 C13 . 1.516(7) no
  C11 C12 . 1.383(6) no
  C14 C15 . 1.385(6) no
  C14 C19 . 1.390(6) no
  C15 C16 . 1.387(7) no
  C16 C17 . 1.380(7) no
  C17 C18 . 1.390(7) no
  C17 C20 . 1.502(7) no
  C18 C19 . 1.372(7) no
  C21 C22 . 1.385(6) no
  C21 C26 . 1.378(6) no
  C22 C23 . 1.385(7) no
  C23 C24 . 1.375(7) no
  C24 C25 . 1.387(7) no
  C24 C27 . 1.509(7) no
  C25 C26 . 1.393(7) no
  C1 H1 . 0.93 no
  C2 H2 . 0.93 no
  C4 H4 . 0.93 no
  C5 H5 . 0.93 no
  C6 H6 . 0.93 no
  C8 H8 . 0.93 no
  C9 H9 . 0.93 no
  C11 H11 . 0.93 no
  C12 H12 . 0.93 no
  C13 H13A . 0.96 no
  C13 H13B . 0.96 no
  C13 H13C . 0.96 no
  C15 H15 . 0.93 no
  C16 H16 . 0.93 no
  C18 H18 . 0.93 no
  C19 H19 . 0.93 no
  C20 H20A . 0.96 no
  C20 H20B . 0.96 no
  C20 H20C . 0.96 no
  C22 H22 . 0.93 no
  C23 H23 . 0.93 no
  C25 H25 . 0.93 no
  C26 H26 . 0.93 no
  C27 H27A . 0.96 no
  C27 H27B . 0.96 no
  C27 H27C . 0.96 no