#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202246.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_2202246
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m36
_journal_page_last  m37
_publ_section_title
;
\m-Succinato-bis(aquatriphenyltin) bis(o-phenanthroline)
;
loop_
_publ_author_name
  'Chee, Chin Fei'
  'Lo, Kong Mun'
  'Ng, Seik Weng'
_chemical_formula_moiety  'C40 H38 O6 Sn2, 2C12 H8 N2'
_chemical_formula_sum  'C64 H54 N4 O6 Sn2'
_chemical_formula_iupac  '[Sn2 (C6 H5)6 (H2 O)2], 2C12 H8 N2'
_chemical_formula_weight  1212.49
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  13.5958(8)
_cell_length_b  13.6077(8)
_cell_length_c  14.4444(9)
_cell_angle_alpha  90.00
_cell_angle_beta  101.0140(10)
_cell_angle_gamma  90.00
_cell_volume  2623.1(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  168(2)
_exptl_crystal_density_diffrn  1.535
_diffrn_ambient_temperature  168(2)
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
  Sn1 0.628173(8) 0.299052(8) 0.780640(7) 0.01809(4) Uani d . 1 . . Sn
  O1 0.53090(10)
  0.38590(10)
  0.68180(10)
  0.0231(2) Uani d . 1 . . O
  O2 0.64310(10)
  0.39860(10)
  0.58780(10)
  0.0280(3) Uani d . 1 . . O
  O1w 0.72560(10)
  0.19500(10)
  0.92050(10)
  0.0263(3) Uani d D 1 . . O
  N1 0.92580(10)
  0.12700(10)
  0.91200(10)
  0.0215(3) Uani d . 1 . . N
  N2 0.96250(10)
  0.19660(10)
  1.09400(10)
  0.0258(3) Uani d . 1 . . N
  C1 0.51170(10)
  0.27600(10)
  0.85760(10)
  0.0193(3) Uani d . 1 . . C
  C2 0.42550(10)
  0.22410(10)
  0.81890(10)
  0.0251(4) Uani d . 1 . . C
  C3 0.34790(10)
  0.21150(10)
  0.86810(10)
  0.0306(4) Uani d . 1 . . C
  C4 0.35500(10)
  0.25340(10)
  0.95620(10)
  0.0324(4) Uani d . 1 . . C
  C5 0.4400(2) 0.30540(10)
  0.99580(10)
  0.0334(4) Uani d . 1 . . C
  C6 0.51820(10)
  0.31630(10)
  0.94750(10)
  0.0265(4) Uani d . 1 . . C
  C7 0.66530(10)
  0.17870(10)
  0.70060(10)
  0.0197(3) Uani d . 1 . . C
  C8 0.73190(10)
  0.18940(10)
  0.63900(10)
  0.0240(4) Uani d . 1 . . C
  C9 0.76180(10)
  0.10830(10)
  0.59290(10)
  0.0310(4) Uani d . 1 . . C
  C10 0.7238(2) 0.01650(10)
  0.60610(10)
  0.0351(5) Uani d . 1 . . C
  C11 0.65620(10)
  0.00450(10)
  0.66590(10)
  0.0316(4) Uani d . 1 . . C
  C12 0.62840(10)
  0.08490(10)
  0.71420(10)
  0.0251(4) Uani d . 1 . . C
  C13 0.73510(10)
  0.41020(10)
  0.83050(10)
  0.0206(3) Uani d . 1 . . C
  C14 0.83660(10)
  0.38990(10)
  0.86490(10)
  0.0241(4) Uani d . 1 . . C
  C15 0.90270(10)
  0.46520(10)
  0.89810(10)
  0.0302(4) Uani d . 1 . . C
  C16 0.8700(2) 0.56140(10)
  0.89820(10)
  0.0339(4) Uani d . 1 . . C
  C17 0.7696(2) 0.58270(10)
  0.86390(10)
  0.0328(4) Uani d . 1 . . C
  C18 0.70310(10)
  0.50790(10)
  0.83090(10)
  0.0276(4) Uani d . 1 . . C
  C19 0.56070(10)
  0.41790(10)
  0.60650(10)
  0.0205(3) Uani d . 1 . . C
  C20 0.48420(10)
  0.48160(10)
  0.54430(10)
  0.0227(4) Uani d . 1 . . C
  C21 0.90970(10)
  0.08910(10)
  0.82640(10)
  0.0244(4) Uani d . 1 . . C
  C22 0.98270(10)
  0.04260(10)
  0.78590(10)
  0.0260(4) Uani d . 1 . . C
  C23 1.07750(10)
  0.03240(10)
  0.83770(10)
  0.0253(4) Uani d . 1 . . C
  C24 1.09820(10)
  0.06900(10)
  0.93050(10)
  0.0211(3) Uani d . 1 . . C
  C25 1.19470(10)
  0.05700(10)
  0.98990(10)
  0.0253(4) Uani d . 1 . . C
  C26 1.21310(10)
  0.09100(10)
  1.07900(10)
  0.0260(4) Uani d . 1 . . C
  C27 1.13580(10)
  0.13990(10)
  1.11680(10)
  0.0235(4) Uani d . 1 . . C
  C28 1.15120(10)
  0.17210(10)
  1.21080(10)
  0.0290(4) Uani d . 1 . . C
  C29 1.0740(2) 0.21410(10)
  1.24420(10)
  0.0328(4) Uani d . 1 . . C
  C30 0.98140(10)
  0.22480(10)
  1.18310(10)
  0.0309(4) Uani d . 1 . . C
  C31 1.03940(10)
  0.15340(10)
  1.06100(10)
  0.0206(3) Uani d . 1 . . C
  C32 1.02020(10)
  0.11690(10)
  0.96470(10)
  0.0195(3) Uani d . 1 . . C
  H1w1 0.7860(10)
  0.179(2) 0.931(2) 0.041(6) Uiso d D 1 . . H
  H1w2 0.699(2) 0.170(2) 0.9630(10)
  0.054(7) Uiso d D 1 . . H
  H2 0.4196 0.1967 0.7576 0.030 Uiso calc R 1 . . H
  H3 0.2903 0.1744 0.8412 0.037 Uiso calc R 1 . . H
  H4 0.3016 0.2464 0.9895 0.039 Uiso calc R 1 . . H
  H5 0.4448 0.3338 1.0566 0.040 Uiso calc R 1 . . H
  H6 0.5766 0.3516 0.9757 0.032 Uiso calc R 1 . . H
  H8 0.7571 0.2527 0.6285 0.029 Uiso calc R 1 . . H
  H9 0.8084 0.1161 0.5521 0.037 Uiso calc R 1 . . H
  H10 0.7440 -0.0387 0.5741 0.042 Uiso calc R 1 . . H
  H11 0.6289 -0.0586 0.6737 0.038 Uiso calc R 1 . . H
  H12 0.5839 0.0761 0.7568 0.030 Uiso calc R 1 . . H
  H14 0.8603 0.3242 0.8654 0.029 Uiso calc R 1 . . H
  H15 0.9714 0.4504 0.9210 0.036 Uiso calc R 1 . . H
  H16 0.9157 0.6125 0.9215 0.041 Uiso calc R 1 . . H
  H17 0.7467 0.6486 0.8632 0.039 Uiso calc R 1 . . H
  H18 0.6346 0.5232 0.8081 0.033 Uiso calc R 1 . . H
  H20a 0.4213 0.4436 0.5261 0.027 Uiso calc R 1 . . H
  H20b 0.4693 0.5390 0.5815 0.027 Uiso calc R 1 . . H
  H21 0.8439 0.0937 0.7898 0.029 Uiso calc R 1 . . H
  H22 0.9667 0.0183 0.7231 0.031 Uiso calc R 1 . . H
  H23 1.1284 0.0012 0.8114 0.030 Uiso calc R 1 . . H
  H25 1.2465 0.0246 0.9660 0.030 Uiso calc R 1 . . H
  H26 1.2776 0.0826 1.1172 0.031 Uiso calc R 1 . . H
  H28 1.2149 0.1645 1.2508 0.035 Uiso calc R 1 . . H
  H29 1.0828 0.2358 1.3078 0.039 Uiso calc R 1 . . H
  H30 0.9284 0.2545 1.2074 0.037 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
  Sn1 0.01672(6) 0.01943(6) 0.01804(7) -0.00052(4) 0.00312(4) 0.00068(4)
  O1 0.0240(10)
  0.0280(10)
  0.0180(10)
  0.0010(10)
  0.0040(10)
  0.0070(10)
  O2 0.0200(10)
  0.0340(10)
  0.0310(10)
  0.0040(10)
  0.0060(10)
  0.0110(10)
  O1w 0.0220(10)
  0.0340(10)
  0.0230(10)
  0.0070(10)
  0.0030(10)
  0.0060(10)
  N1 0.0200(10)
  0.0210(10)
  0.0230(10)
  0.0010(10)
  0.0040(10)
  0.0040(10)
  N2 0.0250(10)
  0.0230(10)
  0.0300(10)
  0.0040(10)
  0.0050(10)
  -0.0030(10)
  C1 0.0180(10)
  0.0200(10)
  0.0210(10)
  0.0050(10)
  0.0030(10)
  0.0070(10)
  C2 0.0260(10)
  0.0240(10)
  0.0250(10)
  -0.0010(10)
  0.0030(10)
  0.0010(10)
  C3 0.0200(10)
  0.0300(10)
  0.0420(10)
  -0.0030(10)
  0.0050(10)
  0.0070(10)
  C4 0.0290(10)
  0.0360(10)
  0.0360(10)
  0.0020(10)
  0.0150(10)
  0.0110(10)
  C5 0.0350(10)
  0.0450(10)
  0.0220(10)
  0.0030(10)
  0.0090(10)
  0.0010(10)
  C6 0.0210(10)
  0.0340(10)
  0.0220(10)
  -0.0010(10)
  0.0000(10)
  0.0020(10)
  C7 0.0190(10)
  0.0220(10)
  0.0160(10)
  0.0020(10)
  -0.0020(10)
  0.0010(10)
  C8 0.0240(10)
  0.0290(10)
  0.0180(10)
  0.0040(10)
  0.0010(10)
  0.0050(10)
  C9 0.0310(10)
  0.0440(10)
  0.0180(10)
  0.0110(10)
  0.0040(10)
  0.0010(10)
  C10 0.0400(10)
  0.0350(10)
  0.0260(10)
  0.0120(10)
  -0.0030(10)
  -0.0110(10)
  C11 0.0340(10)
  0.0230(10)
  0.0340(10)
  0.0010(10)
  -0.0040(10)
  -0.0040(10)
  C12 0.0210(10)
  0.0280(10)
  0.0260(10)
  -0.0020(10)
  0.0010(10)
  0.0010(10)
  C13 0.0220(10)
  0.0250(10)
  0.0160(10)
  -0.0030(10)
  0.0040(10)
  0.0010(10)
  C14 0.0240(10)
  0.0290(10)
  0.0200(10)
  -0.0010(10)
  0.0040(10)
  0.0030(10)
  C15 0.0230(10)
  0.0450(10)
  0.0220(10)
  -0.0090(10)
  0.0010(10)
  0.0040(10)
  C16 0.0390(10)
  0.0370(10)
  0.0240(10)
  -0.0180(10)
  0.0030(10)
  -0.0020(10)
  C17 0.0440(10)
  0.0230(10)
  0.0310(10)
  -0.0050(10)
  0.0060(10)
  0.0000(10)
  C18 0.0270(10)
  0.0270(10)
  0.0270(10)
  0.0010(10)
  0.0030(10)
  0.0010(10)
  C19 0.0210(10)
  0.0190(10)
  0.0200(10)
  -0.0040(10)
  0.0010(10)
  0.0010(10)
  C20 0.0190(10)
  0.0270(10)
  0.0220(10)
  0.0030(10)
  0.0030(10)
  0.0050(10)
  C21 0.0240(10)
  0.0240(10)
  0.0240(10)
  -0.0010(10)
  0.0020(10)
  0.0050(10)
  C22 0.0320(10)
  0.0250(10)
  0.0210(10)
  -0.0020(10)
  0.0080(10)
  0.0010(10)
  C23 0.0270(10)
  0.0220(10)
  0.0310(10)
  0.0020(10)
  0.0140(10)
  0.0040(10)
  C24 0.0220(10)
  0.0160(10)
  0.0270(10)
  0.0000(10)
  0.0090(10)
  0.0050(10)
  C25 0.0190(10)
  0.0240(10)
  0.0360(10)
  0.0020(10)
  0.0100(10)
  0.0070(10)
  C26 0.0170(10)
  0.0250(10)
  0.0350(10)
  0.0010(10)
  0.0030(10)
  0.0070(10)
  C27 0.0220(10)
  0.0190(10)
  0.0290(10)
  -0.0030(10)
  0.0030(10)
  0.0040(10)
  C28 0.0280(10)
  0.0240(10)
  0.0310(10)
  -0.0020(10)
  -0.0030(10)
  0.0000(10)
  C29 0.0430(10)
  0.0250(10)
  0.0290(10)
  0.0000(10)
  0.0030(10)
  -0.0060(10)
  C30 0.0320(10)
  0.0270(10)
  0.0340(10)
  0.0040(10)
  0.0090(10)
  -0.0070(10)
  C31 0.0210(10)
  0.0150(10)
  0.0260(10)
  0.0000(10)
  0.0060(10)
  0.0030(10)
  C32 0.0200(10)
  0.0160(10)
  0.0240(10)
  -0.0010(10)
  0.0060(10)
  0.0050(10)
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
  Sn1 O1 . 2.1130(10)
  yes
  Sn1 O1w . 2.6120(10)
  yes
  Sn1 C1 . 2.124(2) yes
  Sn1 C7 . 2.121(2) yes
  Sn1 C13 . 2.125(2) yes
  O1 C19 . 1.305(2) no
  O2 C19 . 1.230(2) no
  N1 C21 . 1.320(2) no
  N1 C32 . 1.369(2) no
  N2 C30 . 1.320(2) no
  N2 C31 . 1.363(2) no
  C1 C2 . 1.390(2) no
  C1 C6 . 1.397(2) no
  C2 C3 . 1.391(2) no
  C3 C4 . 1.381(3) no
  C4 C5 . 1.382(3) no
  C5 C6 . 1.388(3) no
  C7 C8 . 1.393(2) no
  C7 C12 . 1.399(2) no
  C8 C9 . 1.390(2) no
  C9 C10 . 1.379(3) no
  C10 C11 . 1.386(3) no
  C11 C12 . 1.388(2) no
  C13 C18 . 1.399(2) no
  C13 C14 . 1.402(2) no
  C14 C15 . 1.386(2) no
  C15 C16 . 1.383(3) no
  C16 C17 . 1.390(3) no
  C17 C18 . 1.384(2) no
  C19 C20 . 1.512(2) no
  C20 C20 3_666 1.511(3) no
  C21 C22 . 1.396(2) no
  C22 C23 . 1.368(2) no
  C23 C24 . 1.408(2) no
  C24 C32 . 1.412(2) no
  C24 C25 . 1.434(2) no
  C25 C26 . 1.345(2) no
  C26 C27 . 1.436(2) no
  C27 C28 . 1.404(2) no
  C27 C31 . 1.414(2) no
  C28 C29 . 1.363(3) no
  C29 C30 . 1.401(3) no
  C31 C32 . 1.452(2) no
  O1w H1w1 . 0.830(10)
  no
  O1w H1w2 . 0.840(10)
  no
  C2 H2 . 0.9500 no
  C3 H3 . 0.9500 no
  C4 H4 . 0.9500 no
  C5 H5 . 0.9500 no
  C6 H6 . 0.9500 no
  C8 H8 . 0.9500 no
  C9 H9 . 0.9500 no
  C10 H10 . 0.9500 no
  C11 H11 . 0.9500 no
  C12 H12 . 0.9500 no
  C14 H14 . 0.9500 no
  C15 H15 . 0.9500 no
  C16 H16 . 0.9500 no
  C17 H17 . 0.9500 no
  C18 H18 . 0.9500 no
  C20 H20a . 0.9900 no
  C20 H20b . 0.9900 no
  C21 H21 . 0.9500 no
  C22 H22 . 0.9500 no
  C23 H23 . 0.9500 no
  C25 H25 . 0.9500 no
  C26 H26 . 0.9500 no
  C28 H28 . 0.9500 no
  C29 H29 . 0.9500 no
  C30 H30 . 0.9500 no