#------------------------------------------------------------------------------
#$Date: 2016-02-25 08:43:00 +0200 (Thu, 25 Feb 2016) $
#$Revision: 176914 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/07/4100707.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_4100707
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            'C90 H68 B2 Cu2 F40 N10 O3'
_chemical_formula_weight         2246.24
_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                108.725(2)
_cell_angle_beta                 104.597(2)
_cell_angle_gamma                105.350(2)
_cell_formula_units_Z            1
_cell_length_a                   11.2987(4)
_cell_length_b                   14.7901(5)
_cell_length_c                   15.8237(6)
_cell_measurement_temperature    173(2)
_cell_volume                     2244.56(14)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.662
_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               4100707
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 0.40643(4) 0.40064(3) 0.41347(3) 0.02958(16) Uani 1 1 d . . .
O1 O 0.4215(3) 0.5409(2) 0.48384(18) 0.0367(6) Uani 1 1 d . . .
H1A H 0.348(6) 0.539(4) 0.490(4) 0.072(18) Uiso 1 1 d . . .
N1 N 0.4618(3) 0.4146(2) 0.2866(2) 0.0320(7) Uani 1 1 d . . .
N2 N 0.2138(3) 0.3521(2) 0.3343(2) 0.0288(7) Uani 1 1 d . . .
N3 N -0.1905(3) 0.2590(3) 0.1846(2) 0.0353(7) Uani 1 1 d . . .
N4 N 0.4037(3) 0.2578(3) 0.3857(2) 0.0339(7) Uani 1 1 d . . .
N5 N 0.3356(4) -0.0489(3) 0.3377(3) 0.0539(10) Uani 1 1 d . . .
C1 C 0.3564(3) 0.4202(3) 0.2138(3) 0.0348(9) Uani 1 1 d . . .
H1B H 0.3012 0.3499 0.1633 0.042 Uiso 1 1 calc R . .
H1C H 0.3969 0.4620 0.1832 0.042 Uiso 1 1 calc R . .
C2 C 0.2686(3) 0.4676(3) 0.2567(3) 0.0321(8) Uani 1 1 d . . .
H2A H 0.3243 0.5277 0.3187 0.039 Uiso 1 1 calc R . .
H2B H 0.2214 0.4923 0.2128 0.039 Uiso 1 1 calc R . .
C3 C 0.1691(3) 0.3902(3) 0.2727(2) 0.0288(8) Uani 1 1 d . . .
C4 C 0.0359(3) 0.3615(3) 0.2221(2) 0.0300(8) Uani 1 1 d . . .
H4A H 0.0089 0.3918 0.1799 0.036 Uiso 1 1 calc R . .
C5 C -0.0587(3) 0.2879(3) 0.2330(2) 0.0290(8) Uani 1 1 d . . .
C6 C -0.0107(3) 0.2469(3) 0.2972(2) 0.0318(8) Uani 1 1 d . . .
H6A H -0.0704 0.1970 0.3079 0.038 Uiso 1 1 calc R . .
C7 C 0.1224(3) 0.2794(3) 0.3439(3) 0.0326(8) Uani 1 1 d . . .
H7A H 0.1526 0.2494 0.3855 0.039 Uiso 1 1 calc R . .
C8 C -0.2358(4) 0.3050(4) 0.1222(3) 0.0461(11) Uani 1 1 d . . .
H8A H -0.1597 0.3515 0.1180 0.069 Uiso 1 1 calc R . .
H8B H -0.2860 0.3441 0.1478 0.069 Uiso 1 1 calc R . .
H8C H -0.2925 0.2509 0.0580 0.069 Uiso 1 1 calc R . .
C9 C -0.2870(3) 0.1860(3) 0.2015(3) 0.0393(9) Uani 1 1 d . . .
H9A H -0.2408 0.1609 0.2446 0.059 Uiso 1 1 calc R . .
H9B H -0.3461 0.1277 0.1403 0.059 Uiso 1 1 calc R . .
H9C H -0.3387 0.2204 0.2310 0.059 Uiso 1 1 calc R . .
C10 C 0.5798(4) 0.5105(3) 0.3260(3) 0.0425(10) Uani 1 1 d . . .
H10A H 0.6062 0.5187 0.2736 0.064 Uiso 1 1 calc R . .
H10B H 0.6523 0.5067 0.3723 0.064 Uiso 1 1 calc R . .
H10C H 0.5590 0.5696 0.3580 0.064 Uiso 1 1 calc R . .
C11 C 0.4967(4) 0.3256(3) 0.2465(3) 0.0377(9) Uani 1 1 d . . .
H11A H 0.5788 0.3329 0.2939 0.045 Uiso 1 1 calc R . .
H11B H 0.5148 0.3255 0.1884 0.045 Uiso 1 1 calc R . .
C12 C 0.3875(4) 0.2217(3) 0.2198(3) 0.0377(9) Uani 1 1 d . . .
H12A H 0.3009 0.2260 0.1933 0.045 Uiso 1 1 calc R . .
H12B H 0.3959 0.1677 0.1679 0.045 Uiso 1 1 calc R . .
C13 C 0.3866(3) 0.1875(3) 0.2998(3) 0.0335(8) Uani 1 1 d . . .
C14 C 0.3666(4) 0.0864(3) 0.2834(3) 0.0393(9) Uani 1 1 d . . .
H14A H 0.3570 0.0400 0.2221 0.047 Uiso 1 1 calc R . .
C15 C 0.3601(4) 0.0495(3) 0.3545(3) 0.0410(10) Uani 1 1 d . . .
C16 C 0.3815(4) 0.1261(4) 0.4448(3) 0.0467(10) Uani 1 1 d . . .
H16A H 0.3798 0.1082 0.4972 0.056 Uiso 1 1 calc R . .
C17 C 0.4041(4) 0.2243(3) 0.4559(3) 0.0413(9) Uani 1 1 d . . .
H17A H 0.4218 0.2739 0.5180 0.050 Uiso 1 1 calc R . .
C18 C 0.2974(6) -0.1252(4) 0.2397(4) 0.0682(16) Uani 1 1 d . . .
H18A H 0.3149 -0.0897 0.1988 0.102 Uiso 1 1 calc R . .
H18B H 0.2031 -0.1677 0.2146 0.102 Uiso 1 1 calc R . .
H18C H 0.3488 -0.1691 0.2402 0.102 Uiso 1 1 calc R . .
C19 C 0.3167(5) -0.0871(5) 0.4101(5) 0.0688(16) Uani 1 1 d . . .
H19A H 0.3473 -0.0286 0.4724 0.103 Uiso 1 1 calc R . .
H19B H 0.3673 -0.1308 0.4154 0.103 Uiso 1 1 calc R . .
H19C H 0.2227 -0.1273 0.3911 0.103 Uiso 1 1 calc R . .
B1 B 0.7730(4) 0.8498(3) 0.1757(3) 0.0280(8) Uani 1 1 d . . .
C20 C 0.6227(3) 0.7645(3) 0.1446(2) 0.0280(7) Uani 1 1 d . . .
C21 C 0.5588(3) 0.6889(3) 0.0516(2) 0.0307(8) Uani 1 1 d . . .
C22 C 0.4394(4) 0.6088(3) 0.0191(3) 0.0385(9) Uani 1 1 d . . .
C23 C 0.3758(4) 0.6025(3) 0.0814(3) 0.0414(10) Uani 1 1 d . . .
C24 C 0.4348(4) 0.6728(3) 0.1746(3) 0.0398(10) Uani 1 1 d . . .
C25 C 0.5561(4) 0.7512(3) 0.2047(3) 0.0330(8) Uani 1 1 d . . .
C26 C 0.7834(3) 0.9155(3) 0.1099(2) 0.0269(7) Uani 1 1 d . . .
C27 C 0.9079(3) 0.9830(3) 0.1253(2) 0.0297(8) Uani 1 1 d . . .
C28 C 0.9295(3) 1.0509(3) 0.0828(3) 0.0337(9) Uani 1 1 d . . .
C29 C 0.8245(4) 1.0559(3) 0.0213(3) 0.0343(8) Uani 1 1 d . . .
C30 C 0.6980(3) 0.9912(3) 0.0036(2) 0.0324(8) Uani 1 1 d . . .
C31 C 0.6812(3) 0.9252(3) 0.0476(2) 0.0274(7) Uani 1 1 d . . .
C32 C 0.8252(3) 0.9452(3) 0.2843(2) 0.0305(8) Uani 1 1 d . . .
C33 C 0.9493(3) 0.9853(3) 0.3551(2) 0.0319(8) Uani 1 1 d . . .
C34 C 0.9931(4) 1.0740(3) 0.4381(2) 0.0359(9) Uani 1 1 d . . .
C35 C 0.9109(4) 1.1246(3) 0.4549(3) 0.0388(10) Uani 1 1 d . . .
C36 C 0.7854(4) 1.0874(3) 0.3883(3) 0.0367(9) Uani 1 1 d . . .
C37 C 0.7472(3) 1.0005(3) 0.3048(2) 0.0295(8) Uani 1 1 d . . .
C38 C 0.8587(3) 0.7757(3) 0.1665(2) 0.0286(8) Uani 1 1 d . . .
C39 C 0.8724(4) 0.7242(3) 0.2263(3) 0.0351(9) Uani 1 1 d . . .
C40 C 0.9326(4) 0.6533(3) 0.2187(3) 0.0413(10) Uani 1 1 d . . .
C41 C 0.9835(4) 0.6300(3) 0.1482(3) 0.0436(10) Uani 1 1 d . . .
C42 C 0.9718(4) 0.6767(3) 0.0856(3) 0.0401(10) Uani 1 1 d . . .
C43 C 0.9099(3) 0.7465(3) 0.0943(3) 0.0323(8) Uani 1 1 d . . .
F1 F 0.6164(2) 0.69018(17) -0.01379(14) 0.0381(5) Uani 1 1 d . . .
F2 F 0.3846(2) 0.53874(18) -0.07327(17) 0.0507(7) Uani 1 1 d . . .
F3 F 0.2588(2) 0.5249(2) 0.0515(2) 0.0600(8) Uani 1 1 d . . .
F4 F 0.3757(3) 0.66766(19) 0.2382(2) 0.0543(7) Uani 1 1 d . . .
F5 F 0.6062(2) 0.81475(17) 0.29912(15) 0.0423(6) Uani 1 1 d . . .
F6 F 1.01662(19) 0.98348(18) 0.18509(15) 0.0385(5) Uani 1 1 d . . .
F7 F 1.0530(2) 1.11197(18) 0.10109(17) 0.0450(6) Uani 1 1 d . . .
F8 F 0.8415(2) 1.1212(2) -0.02057(18) 0.0487(6) Uani 1 1 d . . .
F9 F 0.5939(2) 0.99688(19) -0.05567(16) 0.0410(5) Uani 1 1 d . . .
F10 F 0.55355(19) 0.86694(17) 0.02592(15) 0.0347(5) Uani 1 1 d . . .
F11 F 1.0375(2) 0.94012(18) 0.34639(15) 0.0403(6) Uani 1 1 d . . .
F12 F 1.1172(2) 1.11082(19) 0.50248(15) 0.0462(6) Uani 1 1 d . . .
F13 F 0.9515(3) 1.21144(19) 0.53569(16) 0.0515(7) Uani 1 1 d . . .
F14 F 0.7039(2) 1.1371(2) 0.40311(17) 0.0466(6) Uani 1 1 d . . .
F15 F 0.62517(19) 0.97230(17) 0.23957(15) 0.0356(5) Uani 1 1 d . . .
F16 F 0.8217(2) 0.74301(18) 0.29581(15) 0.0429(6) Uani 1 1 d . . .
F17 F 0.9396(3) 0.6062(2) 0.27867(19) 0.0611(8) Uani 1 1 d . . .
F18 F 1.0405(3) 0.5606(2) 0.1390(2) 0.0659(8) Uani 1 1 d . . .
F19 F 1.0185(3) 0.6524(2) 0.0144(2) 0.0553(7) Uani 1 1 d . . .
F20 F 0.8982(2) 0.78372(17) 0.02728(15) 0.0384(5) Uani 1 1 d . . .
C1S C 0.9295(9) 0.5214(7) 0.4429(6) 0.0459(19) Uiso 0.50 1 d P . .
C2S C 0.8271(9) 0.4592(7) 0.4735(6) 0.047(2) Uiso 0.50 1 d P . .
C3S C 0.8906(11) 0.4146(10) 0.5226(8) 0.066(3) Uiso 0.50 1 d P . .
O1S O 1.0416(13) 0.5258(11) 0.4840(10) 0.128(4) Uiso 0.50 1 d P . .
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 1.945(3) 2_666 ?
Cu1 O1 1.951(3) . ?
Cu1 N4 2.004(4) . ?
Cu1 N2 2.011(3) . ?
Cu1 N1 2.301(3) . ?
Cu1 Cu1 3.0384(8) 2_666 ?
O1 Cu1 1.945(3) 2_666 ?
N1 C11 1.468(5) . ?
N1 C1 1.474(5) . ?
N1 C10 1.480(4) . ?
N2 C3 1.334(5) . ?
N2 C7 1.356(4) . ?
N3 C5 1.366(4) . ?
N3 C8 1.436(5) . ?
N3 C9 1.462(4) . ?
N4 C13 1.349(5) . ?
N4 C17 1.354(5) . ?
N5 C15 1.328(6) . ?
N5 C18 1.465(7) . ?
N5 C19 1.467(7) . ?
C1 C2 1.530(6) . ?
C2 C3 1.512(5) . ?
C3 C4 1.386(5) . ?
C4 C5 1.398(5) . ?
C5 C6 1.409(5) . ?
C6 C7 1.366(5) . ?
C11 C12 1.543(5) . ?
C12 C13 1.508(6) . ?
C13 C14 1.378(6) . ?
C14 C15 1.408(6) . ?
C15 C16 1.424(6) . ?
C16 C17 1.350(7) . ?
B1 C38 1.640(6) . ?
B1 C26 1.641(5) . ?
B1 C20 1.662(5) . ?
B1 C32 1.669(5) . ?
C20 C25 1.381(5) . ?
C20 C21 1.385(5) . ?
C21 F1 1.356(4) . ?
C21 C22 1.379(5) . ?
C22 F2 1.351(4) . ?
C22 C23 1.371(6) . ?
C23 F3 1.350(4) . ?
C23 C24 1.361(6) . ?
C24 F4 1.350(5) . ?
C24 C25 1.389(5) . ?
C25 F5 1.352(4) . ?
C26 C31 1.389(5) . ?
C26 C27 1.401(4) . ?
C27 F6 1.344(4) . ?
C27 C28 1.381(5) . ?
C28 F7 1.345(4) . ?
C28 C29 1.367(6) . ?
C29 F8 1.336(4) . ?
C29 C30 1.393(5) . ?
C30 F9 1.349(4) . ?
C30 C31 1.370(5) . ?
C31 F10 1.358(3) . ?
C32 C37 1.381(6) . ?
C32 C33 1.383(5) . ?
C33 F11 1.349(5) . ?
C33 C34 1.383(5) . ?
C34 F12 1.349(4) . ?
C34 C35 1.364(6) . ?
C35 F13 1.353(4) . ?
C35 C36 1.373(6) . ?
C36 F14 1.341(5) . ?
C36 C37 1.383(5) . ?
C37 F15 1.357(4) . ?
C38 C39 1.397(5) . ?
C38 C43 1.405(5) . ?
C39 F16 1.350(4) . ?
C39 C40 1.384(6) . ?
C40 F17 1.344(5) . ?
C40 C41 1.368(6) . ?
C41 F18 1.339(5) . ?
C41 C42 1.377(7) . ?
C42 F19 1.348(5) . ?
C42 C43 1.382(6) . ?
C43 F20 1.338(4) . ?
C1S O1S 1.243(16) . ?
C1S O1S 1.543(17) 2_766 ?
C1S C2S 1.557(12) . ?
C1S C3S 1.849(14) 2_766 ?
C2S C3S 1.361(16) . ?
C2S O1S 1.390(17) 2_766 ?
C3S O1S 1.057(14) 2_766 ?
C3S C1S 1.849(14) 2_766 ?
O1S C3S 1.057(14) 2_766 ?
O1S O1S 1.35(2) 2_766 ?
O1S C2S 1.390(17) 2_766 ?
O1S C1S 1.543(17) 2_766 ?
