#------------------------------------------------------------------------------
#$Date: 2016-02-25 08:43:00 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176914 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/07/4100708.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_4100708
loop_
_publ_author_name
'Emmanuel Terazzi'
'Stephane Torelli'
'Jean-Pierre Rivera'
'Jean-Marc Benech'
'Gerald Bernardinelli'
'Cyril Bourgogne'
'Bertrand Donnio'
'Daniel Guillon'
'Daniel Imbert'
'Jean-Claude Bunzli'
'Andre Pinto'
'Damien Jeannerat'
'Claude Piguet'
_publ_section_title
;
Molecular Control of Macroscopic Cubic, Columnar and Lamellar
Organizations in Luminescent Lanthanide-containing Thermotropic
Liquid Crystals.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0446101
_journal_year                    2005
_chemical_formula_sum            'C82 H48 B2 Cu2 F40 N6 O6'
_chemical_formula_weight         2121.96
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                68.6960(10)
_cell_angle_beta                 81.5870(10)
_cell_angle_gamma                88.8200(10)
_cell_formula_units_Z            1
_cell_length_a                   11.0861(5)
_cell_length_b                   12.1285(5)
_cell_length_c                   16.1999(7)
_cell_measurement_temperature    150(2)
_cell_volume                     2006.27(15)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.756
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4100708
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cu1 Cu 0.590881(18) 0.027243(18) 0.413941(13) 0.02026(7) Uani 1 1 d . . .
O1 O 0.41861(12) 0.03539(12) 0.45631(8) 0.0246(3) Uani 1 1 d . . .
O2 O 1.14739(13) 0.09138(15) 0.35421(11) 0.0409(4) Uani 1 1 d . . .
O3 O 0.46757(13) 0.38191(12) 0.06073(9) 0.0310(3) Uani 1 1 d . . .
N1 N 0.77281(13) 0.04625(13) 0.39449(10) 0.0231(3) Uani 1 1 d . . .
N2 N 0.59457(14) -0.14120(13) 0.38248(10) 0.0246(3) Uani 1 1 d . . .
N3 N 0.57047(13) 0.13825(13) 0.29015(9) 0.0215(3) Uani 1 1 d . . .
B1 B 0.06643(17) 0.69685(17) 0.17492(13) 0.0201(4) Uani 1 1 d . . .
F1 F -0.09605(10) 0.49942(10) 0.32085(7) 0.0327(3) Uani 1 1 d . . .
F2 F -0.33445(11) 0.47244(11) 0.33320(8) 0.0385(3) Uani 1 1 d . . .
F3 F -0.46224(10) 0.63506(12) 0.21637(9) 0.0386(3) Uani 1 1 d . . .
F4 F -0.34052(10) 0.82405(11) 0.08218(8) 0.0342(3) Uani 1 1 d . . .
F5 F -0.09849(10) 0.84343(10) 0.06033(7) 0.0289(2) Uani 1 1 d . . .
F6 F 0.06655(11) 0.45229(10) 0.18767(7) 0.0315(2) Uani 1 1 d . . .
F7 F 0.12974(12) 0.36807(11) 0.05742(9) 0.0414(3) Uani 1 1 d . . .
F8 F 0.19300(12) 0.51944(12) -0.11523(9) 0.0411(3) Uani 1 1 d . . .
F9 F 0.19096(10) 0.75590(11) -0.15353(7) 0.0322(3) Uani 1 1 d . . .
F10 F 0.14692(10) 0.84313(9) -0.02456(7) 0.0284(2) Uani 1 1 d . . .
F11 F 0.31473(10) 0.78036(10) 0.11032(8) 0.0303(2) Uani 1 1 d . . .
F12 F 0.41472(10) 0.98930(11) 0.08450(9) 0.0383(3) Uani 1 1 d . . .
F13 F 0.27377(11) 1.16299(10) 0.11365(9) 0.0389(3) Uani 1 1 d . . .
F14 F 0.03044(10) 1.12012(10) 0.16857(8) 0.0304(2) Uani 1 1 d . . .
F15 F -0.07206(9) 0.91286(9) 0.19698(7) 0.0260(2) Uani 1 1 d . . .
F16 F 0.28492(10) 0.52672(10) 0.20750(7) 0.0296(2) Uani 1 1 d . . .
F17 F 0.37459(11) 0.43819(11) 0.35958(8) 0.0390(3) Uani 1 1 d . . .
F18 F 0.28123(14) 0.49376(13) 0.50380(9) 0.0497(4) Uani 1 1 d . . .
F19 F 0.08393(14) 0.63582(13) 0.49278(8) 0.0477(3) Uani 1 1 d . . .
F20 F -0.01329(10) 0.71897(11) 0.34367(7) 0.0320(3) Uani 1 1 d . . .
C1 C 0.82443(17) 0.15532(17) 0.36135(12) 0.0268(4) Uani 1 1 d . . .
H1B H 0.7734 0.2193 0.3472 0.032 Uiso 1 1 calc R . .
C2 C 0.94908(17) 0.17901(18) 0.34672(13) 0.0296(4) Uani 1 1 d . . .
H2A H 0.9812 0.2563 0.3242 0.035 Uiso 1 1 calc R . .
C3 C 1.02401(17) 0.08261(19) 0.36709(13) 0.0302(4) Uani 1 1 d . . .
C4 C 0.97186(17) -0.03091(18) 0.40225(12) 0.0288(4) Uani 1 1 d . . .
H4A H 1.0214 -0.0960 0.4169 0.035 Uiso 1 1 calc R . .
C5 C 0.84657(16) -0.04778(17) 0.41571(12) 0.0247(4) Uani 1 1 d . . .
C6 C 0.78709(17) -0.16999(16) 0.45103(12) 0.0264(4) Uani 1 1 d . . .
H6A H 0.7311 -0.1800 0.5054 0.032 Uiso 1 1 calc R . .
H6B H 0.8494 -0.2283 0.4663 0.032 Uiso 1 1 calc R . .
C7 C 0.71732(17) -0.19284(16) 0.38361(13) 0.0272(4) Uani 1 1 d . . .
H7A H 0.7643 -0.1592 0.3242 0.033 Uiso 1 1 calc R . .
H7B H 0.7084 -0.2776 0.3985 0.033 Uiso 1 1 calc R . .
C8 C 0.50674(19) -0.22842(18) 0.45146(14) 0.0334(4) Uani 1 1 d . . .
H8A H 0.5067 -0.3004 0.4396 0.050 Uiso 1 1 calc R . .
H8B H 0.4265 -0.1971 0.4502 0.050 Uiso 1 1 calc R . .
H8C H 0.5299 -0.2445 0.5095 0.050 Uiso 1 1 calc R . .
C9 C 0.55533(18) -0.11385(17) 0.29411(13) 0.0299(4) Uani 1 1 d . . .
H9A H 0.4691 -0.0976 0.2990 0.036 Uiso 1 1 calc R . .
H9B H 0.5660 -0.1829 0.2773 0.036 Uiso 1 1 calc R . .
C10 C 0.62539(18) -0.00816(17) 0.22015(12) 0.0282(4) Uani 1 1 d . . .
H10A H 0.7103 -0.0110 0.2289 0.034 Uiso 1 1 calc R . .
H10B H 0.6223 -0.0158 0.1629 0.034 Uiso 1 1 calc R . .
C11 C 0.57835(16) 0.11073(16) 0.21603(12) 0.0226(3) Uani 1 1 d . . .
C12 C 0.54700(16) 0.18964(16) 0.13637(12) 0.0237(4) Uani 1 1 d . . .
H12A H 0.5534 0.1686 0.0862 0.028 Uiso 1 1 calc R . .
C13 C 0.50600(16) 0.30014(16) 0.13205(11) 0.0234(3) Uani 1 1 d . . .
C14 C 0.50218(16) 0.33034(16) 0.20797(12) 0.0241(4) Uani 1 1 d . . .
H14A H 0.4786 0.4049 0.2067 0.029 Uiso 1 1 calc R . .
C15 C 0.53397(16) 0.24746(16) 0.28376(11) 0.0224(3) Uani 1 1 d . . .
H15A H 0.5303 0.2675 0.3343 0.027 Uiso 1 1 calc R . .
C16 C 1.2027(2) 0.2079(2) 0.30673(17) 0.0488(6) Uani 1 1 d . . .
H16A H 1.2898 0.2032 0.3016 0.073 Uiso 1 1 calc R . .
H16B H 1.1757 0.2586 0.3390 0.073 Uiso 1 1 calc R . .
H16C H 1.1794 0.2395 0.2480 0.073 Uiso 1 1 calc R . .
C17 C 0.4795(2) 0.35808(19) -0.02078(13) 0.0360(5) Uani 1 1 d . . .
H17A H 0.4490 0.4230 -0.0665 0.054 Uiso 1 1 calc R . .
H17B H 0.4335 0.2869 -0.0104 0.054 Uiso 1 1 calc R . .
H17C H 0.5639 0.3484 -0.0398 0.054 Uiso 1 1 calc R . .
C18 C -0.08327(16) 0.67729(16) 0.19209(11) 0.0217(3) Uani 1 1 d . . .
C19 C -0.15063(17) 0.58345(16) 0.25898(12) 0.0240(4) Uani 1 1 d . . .
C20 C -0.27637(17) 0.56722(17) 0.26780(12) 0.0273(4) Uani 1 1 d . . .
C21 C -0.34046(16) 0.64818(18) 0.20848(13) 0.0283(4) Uani 1 1 d . . .
C22 C -0.27849(17) 0.74253(17) 0.13990(12) 0.0262(4) Uani 1 1 d . . .
C23 C -0.15333(16) 0.75289(16) 0.13170(12) 0.0232(3) Uani 1 1 d . . .
C24 C 0.10917(15) 0.65194(16) 0.09063(11) 0.0214(3) Uani 1 1 d . . .
C25 C 0.10391(16) 0.53201(16) 0.10429(12) 0.0243(4) Uani 1 1 d . . .
C26 C 0.13380(17) 0.48568(17) 0.03810(14) 0.0287(4) Uani 1 1 d . . .
C27 C 0.16581(17) 0.56167(18) -0.04895(13) 0.0288(4) Uani 1 1 d . . .
C28 C 0.16621(16) 0.68113(17) -0.06782(12) 0.0254(4) Uani 1 1 d . . .
C29 C 0.14023(16) 0.72399(16) 0.00122(12) 0.0220(3) Uani 1 1 d . . .
C30 C 0.11516(15) 0.83445(15) 0.15255(11) 0.0204(3) Uani 1 1 d . . .
C31 C 0.23950(16) 0.86226(16) 0.12528(12) 0.0232(3) Uani 1 1 d . . .
C32 C 0.29407(16) 0.96963(17) 0.11167(13) 0.0271(4) Uani 1 1 d . . .
C33 C 0.22334(17) 1.05761(16) 0.12625(13) 0.0270(4) Uani 1 1 d . . .
C34 C 0.10017(16) 1.03549(16) 0.15399(12) 0.0240(4) Uani 1 1 d . . .
C35 C 0.04947(15) 0.92593(16) 0.16703(11) 0.0208(3) Uani 1 1 d . . .
C36 C 0.12747(16) 0.62639(15) 0.26676(11) 0.0219(3) Uani 1 1 d . . .
C37 C 0.22789(16) 0.55516(16) 0.27634(12) 0.0241(4) Uani 1 1 d . . .
C38 C 0.27851(18) 0.50879(17) 0.35492(13) 0.0291(4) Uani 1 1 d . . .
C39 C 0.2313(2) 0.53553(18) 0.42819(13) 0.0328(4) Uani 1 1 d . . .
C40 C 0.1323(2) 0.60714(18) 0.42242(13) 0.0322(4) Uani 1 1 d . . .
C41 C 0.08374(17) 0.64917(16) 0.34381(12) 0.0259(4) Uani 1 1 d . . .
H1 H 0.364(2) 0.027(2) 0.4334(18) 0.038(7) Uiso 1 1 d . . .
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
Cu1 O1 1.9454(13) 2_656 ?
Cu1 O1 1.9458(13) . ?
Cu1 N1 2.0002(15) . ?
Cu1 N3 2.0109(15) . ?
Cu1 N2 2.2764(15) . ?
Cu1 Cu1 3.0567(4) 2_656 ?
O1 Cu1 1.9454(13) 2_656 ?
O1 H1 0.78(3) . ?
O2 C3 1.354(2) . ?
O2 C16 1.439(3) . ?
O3 C13 1.339(2) . ?
O3 C17 1.438(2) . ?
N1 C1 1.338(2) . ?
N1 C5 1.359(2) . ?
N2 C9 1.476(2) . ?
N2 C8 1.477(2) . ?
N2 C7 1.486(2) . ?
N3 C11 1.349(2) . ?
N3 C15 1.349(2) . ?
B1 C18 1.650(3) . ?
B1 C24 1.651(2) . ?
B1 C30 1.658(3) . ?
B1 C36 1.658(3) . ?
F1 C19 1.349(2) . ?
F2 C20 1.343(2) . ?
F3 C21 1.345(2) . ?
F4 C22 1.347(2) . ?
F5 C23 1.346(2) . ?
F6 C25 1.355(2) . ?
F7 C26 1.345(2) . ?
F8 C27 1.343(2) . ?
F9 C28 1.345(2) . ?
F10 C29 1.351(2) . ?
F11 C31 1.350(2) . ?
F12 C32 1.343(2) . ?
F13 C33 1.339(2) . ?
F14 C34 1.340(2) . ?
F15 C35 1.3555(19) . ?
F16 C37 1.352(2) . ?
F17 C38 1.346(2) . ?
F18 C39 1.341(2) . ?
F19 C40 1.345(2) . ?
F20 C41 1.355(2) . ?
C1 C2 1.385(3) . ?
C1 H1B 0.9300 . ?
C2 C3 1.388(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.386(3) . ?
C4 C5 1.382(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.508(3) . ?
C6 C7 1.531(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.528(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.505(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.386(2) . ?
C12 C13 1.387(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.400(2) . ?
C14 C15 1.363(2) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
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 C19 1.389(2) . ?
C18 C23 1.394(2) . ?
C19 C20 1.391(3) . ?
C20 C21 1.370(3) . ?
C21 C22 1.379(3) . ?
C22 C23 1.378(3) . ?
C24 C29 1.388(2) . ?
C24 C25 1.391(3) . ?
C25 C26 1.379(3) . ?
C26 C27 1.374(3) . ?
C27 C28 1.368(3) . ?
C28 C29 1.388(2) . ?
C30 C35 1.387(2) . ?
C30 C31 1.393(2) . ?
C31 C32 1.377(3) . ?
C32 C33 1.380(3) . ?
C33 C34 1.374(3) . ?
C34 C35 1.385(3) . ?
C36 C37 1.387(2) . ?
C36 C41 1.392(2) . ?
C37 C38 1.388(3) . ?
C38 C39 1.371(3) . ?
C39 C40 1.379(3) . ?
C40 C41 1.374(3) . ?
