#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/21/4062178.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_4062178
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C28 H26 O2 Sn'
_chemical_formula_weight         513.18
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.662(3)
_cell_length_b                   40.678(6)
_cell_length_c                   6.6149(8)
_cell_measurement_temperature    213(2)
_cell_volume                     4752.4(12)
_diffrn_ambient_temperature      213(2)
_exptl_crystal_density_diffrn    1.434
_cod_database_code               4062178
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1, -y+1, z+1/2'
'-x+1, y+1, z+1/2'
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
Sn1 Sn 0.73527(2) 0.898430(10) 0.50176(13) 0.03355(17) Uani 1 1 d . . .
O1 O 0.7870(3) 0.87181(16) 0.7302(10) 0.0439(16) Uani 1 1 d . . .
O2 O 0.8546(4) 0.85468(17) 0.4657(11) 0.0439(19) Uani 1 1 d . . .
C1 C 0.8081(5) 0.9305(2) 0.3435(14) 0.039(2) Uani 1 1 d . . .
C2 C 0.7772(6) 0.9491(3) 0.1823(16) 0.054(3) Uani 1 1 d . . .
H2 H 0.7257 0.9471 0.1487 0.065 Uiso 1 1 calc R . .
C3 C 0.8237(6) 0.9705(3) 0.0738(17) 0.063(3) Uani 1 1 d . . .
H3 H 0.8028 0.9837 -0.0288 0.076 Uiso 1 1 calc R . .
C4 C 0.8994(7) 0.9725(3) 0.1152(18) 0.060(3) Uani 1 1 d . . .
H4 H 0.9307 0.9863 0.0376 0.072 Uiso 1 1 calc R . .
C5 C 0.9287(6) 0.9549(3) 0.266(2) 0.064(3) Uani 1 1 d . . .
H5 H 0.9808 0.9566 0.2927 0.077 Uiso 1 1 calc R . .
C6 C 0.8846(5) 0.9338(2) 0.3866(17) 0.049(2) Uani 1 1 d . . .
H6 H 0.9066 0.9222 0.4945 0.059 Uiso 1 1 calc R . .
C7 C 0.6759(5) 0.8635(2) 0.3244(15) 0.039(2) Uani 1 1 d . . .
C8 C 0.7143(6) 0.8453(2) 0.1766(15) 0.043(2) Uani 1 1 d . . .
H8 H 0.7662 0.8490 0.1544 0.052 Uiso 1 1 calc R . .
C9 C 0.6765(6) 0.8221(2) 0.0638(13) 0.045(3) Uani 1 1 d . . .
H9 H 0.7028 0.8099 -0.0345 0.054 Uiso 1 1 calc R . .
C10 C 0.6004(6) 0.8165(3) 0.0938(16) 0.052(3) Uani 1 1 d . . .
H10 H 0.5751 0.8004 0.0178 0.062 Uiso 1 1 calc R . .
C11 C 0.5617(6) 0.8346(3) 0.2348(19) 0.057(3) Uani 1 1 d . . .
H11 H 0.5095 0.8315 0.2533 0.068 Uiso 1 1 calc R . .
C12 C 0.6000(5) 0.8574(2) 0.3488(16) 0.047(2) Uani 1 1 d . . .
H12 H 0.5732 0.8694 0.4472 0.056 Uiso 1 1 calc R . .
C13 C 0.6596(4) 0.9242(2) 0.6974(14) 0.035(2) Uani 1 1 d . . .
C14 C 0.6136(5) 0.9073(2) 0.8390(15) 0.040(2) Uani 1 1 d . . .
H14 H 0.6155 0.8843 0.8447 0.048 Uiso 1 1 calc R . .
C15 C 0.5660(6) 0.9240(3) 0.969(2) 0.053(3) Uani 1 1 d . . .
H15 H 0.5369 0.9125 1.0646 0.064 Uiso 1 1 calc R . .
C16 C 0.5618(6) 0.9580(3) 0.9549(15) 0.054(3) Uani 1 1 d . . .
H16 H 0.5279 0.9695 1.0387 0.064 Uiso 1 1 calc R . .
C17 C 0.6052(6) 0.9748(3) 0.8243(17) 0.054(3) Uani 1 1 d . . .
H17 H 0.6027 0.9979 0.8215 0.064 Uiso 1 1 calc R . .
C18 C 0.6542(5) 0.9583(2) 0.6921(16) 0.045(2) Uani 1 1 d . . .
H18 H 0.6836 0.9704 0.5995 0.054 Uiso 1 1 calc R . .
C19 C 0.8359(5) 0.8521(2) 0.6441(15) 0.033(2) Uani 1 1 d . . .
C20 C 0.8647(4) 0.8249(2) 0.7824(13) 0.0321(19) Uani 1 1 d . . .
C21 C 0.9086(5) 0.8325(2) 0.9504(14) 0.041(3) Uani 1 1 d . . .
C22 C 0.9327(5) 0.8066(3) 1.0733(14) 0.048(3) Uani 1 1 d . . .
H22 H 0.9634 0.8109 1.1862 0.058 Uiso 1 1 calc R . .
C23 C 0.9114(5) 0.7738(2) 1.030(3) 0.049(3) Uani 1 1 d . . .
C24 C 0.8655(6) 0.7681(2) 0.8608(16) 0.046(2) Uani 1 1 d . . .
H24 H 0.8492 0.7466 0.8342 0.055 Uiso 1 1 calc R . .
C25 C 0.8436(5) 0.7927(2) 0.7329(14) 0.041(2) Uani 1 1 d . . .
C26 C 0.9338(4) 0.8666(2) 0.997(3) 0.049(2) Uani 1 1 d . . .
H26A H 0.9424 0.8785 0.8719 0.074 Uiso 1 1 calc R . .
H26B H 0.9803 0.8659 1.0747 0.074 Uiso 1 1 calc R . .
H26C H 0.8949 0.8778 1.0750 0.074 Uiso 1 1 calc R . .
C27 C 0.7939(6) 0.7851(2) 0.5537(15) 0.054(4) Uani 1 1 d . . .
H27A H 0.7868 0.7615 0.5434 0.080 Uiso 1 1 calc R . .
H27B H 0.8178 0.7932 0.4314 0.080 Uiso 1 1 calc R . .
H27C H 0.7451 0.7957 0.5709 0.080 Uiso 1 1 calc R . .
C28 C 0.9337(7) 0.7464(3) 1.1707(19) 0.068(3) Uani 1 1 d . . .
H28A H 0.9874 0.7479 1.1998 0.102 Uiso 1 1 calc R . .
H28B H 0.9229 0.7254 1.1075 0.102 Uiso 1 1 calc R . .
H28C H 0.9052 0.7483 1.2956 0.102 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
Sn1 O1 2.072(7) . ?
Sn1 C1 2.109(10) . ?
Sn1 C7 2.122(10) . ?
Sn1 C13 2.136(9) . ?
Sn1 O2 2.769(7) . ?
O1 C19 1.309(11) . ?
O2 C19 1.230(13) . ?
C1 C6 1.388(13) . ?
C1 C2 1.417(14) . ?
C2 C3 1.395(14) . ?
C3 C4 1.367(15) . ?
C4 C5 1.333(17) . ?
C5 C6 1.405(16) . ?
C7 C12 1.373(13) . ?
C7 C8 1.400(14) . ?
C8 C9 1.378(13) . ?
C9 C10 1.377(13) . ?
C10 C11 1.370(15) . ?
C11 C12 1.373(15) . ?
C13 C18 1.392(13) . ?
C13 C14 1.417(13) . ?
C14 C15 1.378(15) . ?
C15 C16 1.388(14) . ?
C16 C17 1.342(15) . ?
C17 C18 1.401(14) . ?
C19 C20 1.523(12) . ?
C20 C21 1.390(12) . ?
C20 C25 1.399(12) . ?
C21 C22 1.399(13) . ?
C21 C26 1.491(12) . ?
C22 C23 1.414(14) . ?
C23 C24 1.401(17) . ?
C23 C28 1.504(15) . ?
C24 C25 1.365(13) . ?
C25 C27 1.507(13) . ?
