#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/06/4000641.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_4000641
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0512528
_journal_year                    2005
_chemical_formula_sum            'C25 H27 F18 Mg N2 O6'
_chemical_formula_weight         817.80
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.156(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.170(5)
_cell_length_b                   15.244(6)
_cell_length_c                   19.126(7)
_cell_measurement_temperature    153(2)
_cell_volume                     3493(2)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.555
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4000641
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'
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
Mg1 Mg 0.72636(8) 0.70691(6) 0.02724(5) 0.0385(2) Uani 1 1 d . . .
O1 O 0.67688(17) 0.58136(13) -0.00262(11) 0.0415(4) Uani 1 1 d . . .
O2 O 0.83883(18) 0.65152(13) 0.10711(11) 0.0464(5) Uani 1 1 d . . .
O3 O 0.84349(17) 0.70397(13) -0.03844(11) 0.0422(5) Uani 1 1 d . . .
O4 O 0.78635(17) 0.83169(13) 0.05464(10) 0.0410(4) Uani 1 1 d . . .
O5 O 0.61580(17) 0.76752(13) -0.05198(11) 0.0440(5) Uani 1 1 d . . .
O6 O 0.60749(18) 0.72513(14) 0.08978(12) 0.0478(5) Uani 1 1 d . . .
N1 N -0.0696(2) 0.9125(2) 0.27408(15) 0.0522(7) Uani 1 1 d . . .
N2 N 0.1330(2) 0.89784(19) 0.23747(13) 0.0469(6) Uani 1 1 d . . .
F1A F 0.5756(15) 0.4161(10) -0.0035(11) 0.051(2) Uani 0.150(7) 1 d P A 1
F2A F 0.7310(17) 0.3534(12) 0.0058(13) 0.051(2) Uani 0.150(7) 1 d P A 1
F3A F 0.677(2) 0.4253(11) -0.0838(9) 0.051(2) Uani 0.150(7) 1 d P A 1
F1B F 0.6106(17) 0.3915(13) 0.0233(12) 0.051(2) Uani 0.142(7) 1 d P A 2
F2B F 0.7567(15) 0.3632(10) -0.0205(12) 0.051(2) Uani 0.142(7) 1 d P A 2
F3B F 0.624(2) 0.4372(11) -0.0795(9) 0.051(2) Uani 0.142(7) 1 d P A 2
F1C F 0.6746(8) 0.3630(3) 0.0254(3) 0.105(3) Uani 0.708(12) 1 d P A 9
F2C F 0.7350(6) 0.4029(4) -0.0666(4) 0.109(3) Uani 0.708(12) 1 d P A 9
F3C F 0.5731(4) 0.4396(2) -0.0533(4) 0.088(2) Uani 0.708(12) 1 d P A 9
F4A F 0.9542(7) 0.4988(4) 0.2145(4) 0.0773(8) Uani 0.519(6) 1 d P B 3
F5A F 1.0567(4) 0.5077(4) 0.1340(3) 0.0773(8) Uani 0.519(6) 1 d P B 3
F6A F 1.0325(5) 0.6204(4) 0.1948(3) 0.0773(8) Uani 0.519(6) 1 d P B 3
F4B F 0.9679(7) 0.4793(5) 0.1994(4) 0.0773(8) Uani 0.481(6) 1 d P B 4
F5B F 1.0625(5) 0.5522(5) 0.1343(3) 0.0773(8) Uani 0.481(6) 1 d P B 4
F6B F 0.9899(6) 0.6208(4) 0.2130(4) 0.0773(8) Uani 0.481(6) 1 d P B 4
F7 F 0.9144(2) 0.7060(2) -0.16785(15) 0.1100(12) Uani 1 1 d . . .
F8 F 1.0498(2) 0.6907(2) -0.08218(17) 0.1019(10) Uani 1 1 d . . .
F9 F 1.0227(2) 0.81240(16) -0.13390(14) 0.0796(7) Uani 1 1 d . . .
F10 F 0.9183(2) 0.98716(14) 0.09974(12) 0.0723(6) Uani 1 1 d . . .
F11 F 0.8730(2) 1.03083(12) -0.00679(12) 0.0636(6) Uani 1 1 d . . .
F12 F 0.7462(2) 1.00431(15) 0.05466(19) 0.0937(10) Uani 1 1 d . . .
F13A F 0.5864(7) 0.9022(7) -0.1406(5) 0.0588(12) Uani 0.383(9) 1 d P C 5
F14A F 0.4758(7) 0.9643(7) -0.0770(6) 0.0588(12) Uani 0.383(9) 1 d P C 5
F15A F 0.4157(8) 0.8546(4) -0.1426(5) 0.0588(12) Uani 0.383(9) 1 d P C 5
F13B F 0.5990(8) 0.9288(8) -0.1219(6) 0.0588(12) Uani 0.309(8) 1 d P C 6
F14B F 0.4453(10) 0.9515(7) -0.0940(7) 0.0588(12) Uani 0.309(8) 1 d P C 6
F15B F 0.4515(10) 0.8463(6) -0.1627(6) 0.0588(12) Uani 0.309(8) 1 d P C 6
F13C F 0.5390(18) 0.8583(9) -0.1598(6) 0.113(8) Uani 0.308(11) 1 d P C 10
F14C F 0.541(4) 0.9608(9) -0.0880(10) 0.30(2) Uani 0.308(11) 1 d P C 10
F15C F 0.3988(17) 0.888(3) -0.1183(8) 0.29(2) Uani 0.308(11) 1 d P C 10
F16A F 0.3824(5) 0.8539(4) 0.1279(3) 0.0909(9) Uani 0.556(6) 1 d P D 7
F17A F 0.4298(6) 0.7251(4) 0.1637(4) 0.0909(9) Uani 0.556(6) 1 d P D 7
F18A F 0.5397(6) 0.8365(5) 0.1942(4) 0.0909(9) Uani 0.556(6) 1 d P D 7
F16B F 0.3616(6) 0.8061(6) 0.1185(4) 0.0909(9) Uani 0.444(6) 1 d P D 8
F17B F 0.4832(7) 0.7210(6) 0.1852(4) 0.0909(9) Uani 0.444(6) 1 d P D 8
F18B F 0.5058(7) 0.8615(6) 0.1810(5) 0.0909(9) Uani 0.444(6) 1 d P D 8
C1 C 0.7275(2) 0.51239(18) 0.01803(15) 0.0391(6) Uani 1 1 d . A .
C2 C 0.8222(3) 0.5029(2) 0.06984(18) 0.0492(7) Uani 1 1 d . . .
H2 H 0.8549 0.4465 0.0783 0.059 Uiso 1 1 calc R . .
C3 C 0.8704(3) 0.5737(2) 0.10973(16) 0.0453(7) Uani 1 1 d . B .
C4 C 0.6779(3) 0.4279(2) -0.01798(18) 0.0502(7) Uani 1 1 d . . .
C5 C 0.9744(3) 0.5536(2) 0.1650(2) 0.0601(9) Uani 1 1 d . . .
C6 C 0.8934(2) 0.76784(19) -0.05874(15) 0.0381(6) Uani 1 1 d . . .
C7 C 0.8896(2) 0.85596(18) -0.03808(15) 0.0392(6) Uani 1 1 d . . .
H7 H 0.9238 0.8997 -0.0623 0.047 Uiso 1 1 calc R . .
C8 C 0.8361(2) 0.87979(17) 0.01760(14) 0.0365(6) Uani 1 1 d . . .
C9 C 0.9697(3) 0.7443(2) -0.11159(18) 0.0510(7) Uani 1 1 d . . .
C10 C 0.8416(3) 0.9767(2) 0.04040(18) 0.0488(7) Uani 1 1 d . . .
C11 C 0.5451(2) 0.8233(2) -0.04101(17) 0.0457(7) Uani 1 1 d . C .
C12 C 0.4986(3) 0.8338(2) 0.0197(2) 0.0530(8) Uani 1 1 d . . .
H12 H 0.4431 0.8774 0.0205 0.064 Uiso 1 1 calc R . .
C13 C 0.5317(3) 0.7816(2) 0.07932(19) 0.0490(7) Uani 1 1 d . D .
C14 C 0.5077(3) 0.8867(3) -0.1031(2) 0.0619(9) Uani 1 1 d . . .
C15 C 0.4712(3) 0.7952(3) 0.1420(2) 0.0646(10) Uani 1 1 d . . .
C16 C 0.0178(3) 0.8646(3) 0.3260(2) 0.0641(10) Uani 1 1 d . . .
H16A H 0.0103 0.8005 0.3183 0.077 Uiso 1 1 calc R . .
H16B H 0.0086 0.8776 0.3753 0.077 Uiso 1 1 calc R . .
C17 C 0.1324(3) 0.8954(3) 0.31383(17) 0.0570(9) Uani 1 1 d . . .
H17A H 0.1485 0.9545 0.3345 0.068 Uiso 1 1 calc R . .
H17B H 0.1908 0.8547 0.3373 0.068 Uiso 1 1 calc R . .
C18 C -0.1007(3) 0.9976(3) 0.30475(19) 0.0625(9) Uani 1 1 d . . .
H18A H -0.0314 1.0304 0.3234 0.075 Uiso 1 1 calc R . .
H18B H -0.1385 0.9848 0.3453 0.075 Uiso 1 1 calc R . .
C19 C -0.1757(4) 1.0555(3) 0.2529(2) 0.0766(12) Uani 1 1 d . . .
H19A H -0.1426 1.0639 0.2103 0.115 Uiso 1 1 calc R . .
H19B H -0.1842 1.1125 0.2750 0.115 Uiso 1 1 calc R . .
H19C H -0.2491 1.0277 0.2398 0.115 Uiso 1 1 calc R . .
C20 C -0.1674(3) 0.8520(3) 0.2418(2) 0.0719(11) Uani 1 1 d . . .
H20A H -0.2163 0.8838 0.2032 0.086 Uiso 1 1 calc R . .
H20B H -0.1372 0.8000 0.2207 0.086 Uiso 1 1 calc R . .
C21 C 0.1529(3) 0.8095(2) 0.20994(18) 0.0523(8) Uani 1 1 d . . .
H21A H 0.1188 0.7650 0.2372 0.063 Uiso 1 1 calc R . .
H21B H 0.2343 0.7983 0.2177 0.063 Uiso 1 1 calc R . .
C22 C 0.1056(3) 0.7988(3) 0.13177(19) 0.0600(9) Uani 1 1 d . . .
H22A H 0.0243 0.8057 0.1241 0.090 Uiso 1 1 calc R . .
H22B H 0.1242 0.7403 0.1161 0.090 Uiso 1 1 calc R . .
H22C H 0.1377 0.8434 0.1045 0.090 Uiso 1 1 calc R . .
C23 C 0.2146(3) 0.9619(2) 0.21871(19) 0.0556(8) Uani 1 1 d . . .
H23A H 0.2206 0.9539 0.1682 0.067 Uiso 1 1 calc R . .
H23B H 0.2888 0.9495 0.2476 0.067 Uiso 1 1 calc R . .
C24 C 0.1843(3) 1.0563(3) 0.2303(2) 0.0656(9) Uani 1 1 d . . .
H24A H 0.1064 1.0667 0.2081 0.098 Uiso 1 1 calc R . .
H24B H 0.2332 1.0952 0.2088 0.098 Uiso 1 1 calc R . .
H24C H 0.1936 1.0682 0.2813 0.098 Uiso 1 1 calc R . .
C25 C -0.2358(4) 0.8222(3) 0.2953(3) 0.0874(14) Uani 1 1 d . . .
H25A H -0.1867 0.7962 0.3362 0.131 Uiso 1 1 calc R . .
H25B H -0.2902 0.7783 0.2737 0.131 Uiso 1 1 calc R . .
H25C H -0.2753 0.8725 0.3111 0.131 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
Mg1 O2 2.045(2) . ?
Mg1 O6 2.052(2) . ?
Mg1 O1 2.057(2) . ?
Mg1 O5 2.059(2) . ?
Mg1 O3 2.060(2) . ?
Mg1 O4 2.071(2) . ?
O1 C1 1.247(3) . ?
O2 C3 1.245(4) . ?
O3 C6 1.246(3) . ?
O4 C8 1.248(3) . ?
O5 C11 1.253(4) . ?
O6 C13 1.252(4) . ?
N1 C18 1.499(5) . ?
N1 C16 1.510(4) . ?
N1 C20 1.546(5) . ?
N2 C17 1.462(4) . ?
N2 C21 1.482(4) . ?
N2 C23 1.482(4) . ?
F1A C4 1.334(15) . ?
F2A C4 1.345(19) . ?
F3A C4 1.258(19) . ?
F1B C4 1.352(19) . ?
F2B C4 1.382(18) . ?
F3B C4 1.249(18) . ?
F1C C4 1.296(5) . ?
F2C C4 1.311(5) . ?
F3C C4 1.346(5) . ?
F4A C5 1.318(9) . ?
F5A C5 1.435(8) . ?
F6A C5 1.311(7) . ?
F4B C5 1.320(9) . ?
F5B C5 1.310(8) . ?
F6B C5 1.366(8) . ?
F7 C9 1.303(4) . ?
F8 C9 1.320(4) . ?
F9 C9 1.331(4) . ?
F10 C10 1.346(4) . ?
F11 C10 1.328(4) . ?
F12 C10 1.309(4) . ?
F13A C14 1.316(10) . ?
F14A C14 1.367(12) . ?
F15A C14 1.330(8) . ?
F13B C14 1.385(11) . ?
F14B C14 1.276(12) . ?
F15B C14 1.368(10) . ?
F13C C14 1.287(10) . ?
F14C C14 1.217(17) . ?
F15C C14 1.31(2) . ?
F16A C15 1.392(7) . ?
F17A C15 1.281(8) . ?
F18A C15 1.340(8) . ?
F16B C15 1.341(9) . ?
F17B C15 1.393(10) . ?
F18B C15 1.283(10) . ?
C1 C2 1.389(4) . ?
C1 C4 1.533(4) . ?
C2 C3 1.391(4) . ?
C2 H2 0.9500 . ?
C3 C5 1.530(5) . ?
C6 C7 1.403(4) . ?
C6 C9 1.531(4) . ?
C7 C8 1.391(4) . ?
C7 H7 0.9500 . ?
C8 C10 1.538(4) . ?
C11 C12 1.388(5) . ?
C11 C14 1.536(5) . ?
C12 C13 1.391(5) . ?
C12 H12 0.9500 . ?
C13 C15 1.527(5) . ?
C16 C17 1.527(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.509(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.499(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.513(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.511(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
