#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:09:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178493 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/04/4060407.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_4060407
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0491084
_journal_year                    2005
_chemical_formula_moiety         'C36 H32 F10 N2 O2 Sn'
_chemical_formula_sum            'C36 H32 F10 N2 O2 Sn'
_chemical_formula_weight         833.33
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.49(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.757(5)
_cell_length_b                   25.021(3)
_cell_length_c                   16.603(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3607(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.535
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4060407
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'
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 0.21594(3) 0.012669(9) 0.823464(13) 0.04005(6) Uani 1 1 d . . .
F1 F -0.1839(3) 0.08018(10) 0.85199(15) 0.0806(7) Uani 1 1 d . . .
F2 F -0.3469(3) 0.15873(12) 0.7717(2) 0.1262(12) Uani 1 1 d . . .
F3 F -0.3951(4) 0.15837(14) 0.6073(2) 0.1494(15) Uani 1 1 d . . .
F4 F -0.2824(4) 0.07651(15) 0.52489(18) 0.1428(14) Uani 1 1 d . . .
F5 F -0.1217(3) -0.00168(11) 0.60424(13) 0.0881(8) Uani 1 1 d . . .
F6 F 0.5261(3) -0.02175(9) 0.65493(15) 0.0786(7) Uani 1 1 d . . .
F7 F 0.6390(3) -0.11800(12) 0.62482(18) 0.1034(9) Uani 1 1 d . . .
F8 F 0.4522(4) -0.20474(10) 0.61233(18) 0.1092(10) Uani 1 1 d . . .
F9 F 0.1517(3) -0.19398(9) 0.63121(17) 0.0980(9) Uani 1 1 d . . .
F10 F 0.0372(3) -0.09814(9) 0.66368(14) 0.0701(6) Uani 1 1 d . . .
O1 O 0.1979(2) -0.07020(8) 0.82989(13) 0.0437(5) Uani 1 1 d . . .
O2 O 0.1686(3) 0.08806(8) 0.77404(13) 0.0498(6) Uani 1 1 d . . .
N1 N -0.0505(3) -0.00180(10) 0.77415(15) 0.0440(6) Uani 1 1 d . . .
N2 N 0.2253(3) -0.00594(10) 0.68447(15) 0.0441(6) Uani 1 1 d . . .
C1 C 0.0959(4) -0.09831(12) 0.86362(18) 0.0411(7) Uani 1 1 d . . .
C2 C 0.1429(4) -0.14351(12) 0.91309(19) 0.0458(8) Uani 1 1 d . . .
C3 C 0.0300(5) -0.17161(13) 0.9458(2) 0.0577(10) Uani 1 1 d . . .
H3 H 0.0600 -0.2007 0.9790 0.069 Uiso 1 1 calc R . .
C4 C -0.1248(5) -0.15906(14) 0.9323(2) 0.0605(10) Uani 1 1 d . . .
H4 H -0.1960 -0.1793 0.9561 0.073 Uiso 1 1 calc R . .
C5 C -0.1723(4) -0.11661(13) 0.8837(2) 0.0541(9) Uani 1 1 d . . .
H5 H -0.2766 -0.1084 0.8729 0.065 Uiso 1 1 calc R . .
C6 C -0.0631(4) -0.08521(12) 0.84984(18) 0.0432(7) Uani 1 1 d . . .
C7 C -0.1251(4) -0.04079(13) 0.80168(19) 0.0473(8) Uani 1 1 d . . .
H7 H -0.2317 -0.0400 0.7888 0.057 Uiso 1 1 calc R . .
C8 C -0.1431(4) 0.03830(13) 0.7303(2) 0.0466(8) Uani 1 1 d . . .
C9 C -0.2048(4) 0.07922(16) 0.7706(2) 0.0589(10) Uani 1 1 d . . .
C10 C -0.2885(5) 0.11972(18) 0.7301(4) 0.0807(14) Uani 1 1 d . . .
C11 C -0.3131(5) 0.1189(2) 0.6476(4) 0.0918(16) Uani 1 1 d . . .
C12 C -0.2552(6) 0.0784(2) 0.6063(3) 0.0849(14) Uani 1 1 d . . .
C13 C -0.1714(4) 0.03827(17) 0.6471(2) 0.0612(10) Uani 1 1 d . . .
C14 C 0.3134(5) -0.15966(14) 0.9293(2) 0.0577(9) Uani 1 1 d . . .
C15 C 0.3365(6) -0.21032(17) 0.9817(3) 0.0915(15) Uani 1 1 d . . .
H15A H 0.2990 -0.2042 1.0328 0.137 Uiso 1 1 calc R . .
H15B H 0.4441 -0.2190 0.9912 0.137 Uiso 1 1 calc R . .
H15C H 0.2807 -0.2394 0.9540 0.137 Uiso 1 1 calc R . .
C16 C 0.3770(5) -0.17122(17) 0.8492(2) 0.0743(12) Uani 1 1 d . . .
H16A H 0.3658 -0.1400 0.8153 0.111 Uiso 1 1 calc R . .
H16B H 0.3210 -0.2004 0.8218 0.111 Uiso 1 1 calc R . .
H16C H 0.4841 -0.1805 0.8604 0.111 Uiso 1 1 calc R . .
C17 C 0.4080(5) -0.11506(17) 0.9756(2) 0.0743(12) Uani 1 1 d . . .
H17A H 0.3689 -0.1083 1.0260 0.112 Uiso 1 1 calc R . .
H17B H 0.4004 -0.0831 0.9433 0.112 Uiso 1 1 calc R . .
H17C H 0.5139 -0.1259 0.9863 0.112 Uiso 1 1 calc R . .
C18 C 0.1723(4) 0.11331(13) 0.7054(2) 0.0480(8) Uani 1 1 d . . .
C19 C 0.1647(5) 0.17004(14) 0.7042(2) 0.0584(9) Uani 1 1 d . . .
C20 C 0.1529(7) 0.19446(17) 0.6295(3) 0.108(2) Uani 1 1 d . . .
H20 H 0.1444 0.2315 0.6275 0.129 Uiso 1 1 calc R . .
C21 C 0.1531(9) 0.1669(2) 0.5566(3) 0.143(3) Uani 1 1 d . . .
H21 H 0.1411 0.1852 0.5075 0.171 Uiso 1 1 calc R . .
C22 C 0.1709(7) 0.11314(18) 0.5580(3) 0.105(2) Uani 1 1 d . . .
H22 H 0.1753 0.0945 0.5098 0.126 Uiso 1 1 calc R . .
C23 C 0.1829(5) 0.08552(14) 0.6320(2) 0.0618(10) Uani 1 1 d . . .
C24 C 0.2129(4) 0.02950(13) 0.6272(2) 0.0530(9) Uani 1 1 d . . .
H24 H 0.2252 0.0168 0.5759 0.064 Uiso 1 1 calc R . .
C25 C 0.2790(4) -0.05726(12) 0.66310(18) 0.0451(8) Uani 1 1 d . . .
C26 C 0.4314(4) -0.06412(14) 0.6514(2) 0.0538(9) Uani 1 1 d . . .
C27 C 0.4908(5) -0.11347(17) 0.6352(2) 0.0651(10) Uani 1 1 d . . .
C28 C 0.3969(5) -0.15678(16) 0.6285(2) 0.0680(11) Uani 1 1 d . . .
C29 C 0.2455(5) -0.15139(14) 0.6381(2) 0.0631(10) Uani 1 1 d . . .
C30 C 0.1868(4) -0.10232(13) 0.6554(2) 0.0507(8) Uani 1 1 d . . .
C31 C 0.1702(5) 0.20314(13) 0.7824(2) 0.0558(9) Uani 1 1 d . . .
C32 C 0.3154(5) 0.18945(17) 0.8397(3) 0.0874(15) Uani 1 1 d . . .
H32A H 0.4044 0.1966 0.8133 0.131 Uiso 1 1 calc R . .
H32B H 0.3138 0.1523 0.8540 0.131 Uiso 1 1 calc R . .
H32C H 0.3195 0.2108 0.8880 0.131 Uiso 1 1 calc R . .
C33 C 0.0319(5) 0.19219(17) 0.8256(3) 0.0835(14) Uani 1 1 d . . .
H33A H -0.0605 0.2013 0.7906 0.125 Uiso 1 1 calc R . .
H33B H 0.0387 0.2133 0.8742 0.125 Uiso 1 1 calc R . .
H33C H 0.0295 0.1550 0.8395 0.125 Uiso 1 1 calc R . .
C34 C 0.1745(6) 0.26365(15) 0.7657(3) 0.0855(14) Uani 1 1 d . . .
H34A H 0.2625 0.2719 0.7390 0.128 Uiso 1 1 calc R . .
H34B H 0.1815 0.2828 0.8162 0.128 Uiso 1 1 calc R . .
H34C H 0.0823 0.2740 0.7316 0.128 Uiso 1 1 calc R . .
C35 C 0.1498(5) 0.03298(15) 0.9382(2) 0.0609(10) Uani 1 1 d . . .
H35A H 0.1624 0.0024 0.9735 0.091 Uiso 1 1 calc R . .
H35B H 0.0438 0.0439 0.9313 0.091 Uiso 1 1 calc R . .
H35C H 0.2132 0.0617 0.9617 0.091 Uiso 1 1 calc R . .
C36 C 0.4620(4) 0.01378(16) 0.8360(2) 0.0656(10) Uani 1 1 d . . .
H36A H 0.5014 -0.0195 0.8588 0.098 Uiso 1 1 calc R . .
H36B H 0.4999 0.0426 0.8713 0.098 Uiso 1 1 calc R . .
H36C H 0.4951 0.0187 0.7836 0.098 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 O2 2.077(2) . ?
Sn1 O1 2.083(2) . ?
Sn1 C35 2.124(3) . ?
Sn1 C36 2.137(4) . ?
Sn1 N2 2.366(3) . ?
Sn1 N1 2.397(3) . ?
F1 C9 1.340(4) . ?
F2 C10 1.335(5) . ?
F3 C11 1.347(5) . ?
F4 C12 1.342(5) . ?
F5 C13 1.332(4) . ?
F6 C26 1.342(4) . ?
F7 C27 1.336(4) . ?
F8 C28 1.334(4) . ?
F9 C29 1.341(4) . ?
F10 C30 1.339(4) . ?
O1 C1 1.318(3) . ?
O2 C18 1.307(4) . ?
N1 C7 1.291(4) . ?
N1 C8 1.429(4) . ?
N2 C24 1.294(4) . ?
N2 C25 1.428(4) . ?
C1 C6 1.419(4) . ?
C1 C2 1.426(4) . ?
C2 C3 1.381(5) . ?
C2 C14 1.536(5) . ?
C3 C4 1.381(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.366(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.410(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.434(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.371(5) . ?
C8 C13 1.372(5) . ?
C9 C10 1.374(6) . ?
C10 C11 1.358(7) . ?
C11 C12 1.358(7) . ?
C12 C13 1.370(6) . ?
C14 C17 1.534(5) . ?
C14 C16 1.535(5) . ?
C14 C15 1.536(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C23 1.416(5) . ?
C18 C19 1.421(4) . ?
C19 C20 1.375(5) . ?
C19 C31 1.535(5) . ?
C20 C21 1.393(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.353(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.403(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.430(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.384(5) . ?
C25 C30 1.383(4) . ?
C26 C27 1.380(5) . ?
C27 C28 1.356(6) . ?
C28 C29 1.362(6) . ?
C29 C30 1.376(5) . ?
C31 C33 1.511(5) . ?
C31 C32 1.525(5) . ?
C31 C34 1.541(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
