#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/03/7100334.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_7100334
loop_
_publ_author_name
'Anthony Coleman'
'Sebastien Cecillon'
'Oksana Danylyuk'
'Adina Lazar'
'Beth Rather'
'Kinga Suwinska'
'M. Zaworotko'
_publ_section_title
;
Head-to-Tail Self-Assembly of a Caliz[4]arene
Inclusion Polymer Controlled by a Pendant Arm
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b416589f
_journal_year                    2005
_chemical_formula_sum            'C39 H38 O6'
_chemical_formula_weight         602.69
_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                85.602(2)
_cell_angle_beta                 71.504(2)
_cell_angle_gamma                80.313(1)
_cell_formula_units_Z            2
_cell_length_a                   10.2613(3)
_cell_length_b                   11.2683(3)
_cell_length_c                   14.4682(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1563.29(7)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.280
_cod_database_code               7100334
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
O1A O 0.58954(11) 0.22382(10) 0.38082(8) 0.0221(3) Uani 1 1 d . B .
O1B O 0.73232(12) 0.13032(11) 0.18062(9) 0.0248(3) Uani 1 1 d . . .
H1B H 0.741(2) 0.2028(19) 0.1610(14) 0.037 Uiso 1 1 d . . .
O1C O 0.78367(12) 0.36324(10) 0.13278(8) 0.0199(3) Uani 1 1 d . . .
H1C H 0.733(2) 0.4021(17) 0.1827(14) 0.030 Uiso 1 1 d . . .
O1D O 0.65018(12) 0.44472(10) 0.31378(8) 0.0203(3) Uani 1 1 d . . .
H1D H 0.617(2) 0.3806(18) 0.3381(14) 0.030 Uiso 1 1 d . . .
O3A O 0.26072(11) 0.22850(10) 0.34908(8) 0.0227(3) Uani 1 1 d . . .
C6C C 0.92069(16) 0.38155(14) 0.10857(11) 0.0166(3) Uani 1 1 d . . .
C1D C 0.82500(16) 0.55990(13) 0.30572(11) 0.0184(3) Uani 1 1 d . . .
C5D C 0.71409(17) 0.45953(14) 0.45972(11) 0.0192(3) Uani 1 1 d . . .
C5C C 0.95574(16) 0.48502(13) 0.13618(11) 0.0172(3) Uani 1 1 d . . .
C1A C 0.67759(16) 0.24385(14) 0.51235(11) 0.0191(3) Uani 1 1 d . . .
C5B C 0.98143(18) 0.08217(14) 0.10701(11) 0.0204(4) Uani 1 1 d . . .
C6A C 0.66504(16) 0.17156(14) 0.44287(11) 0.0177(3) Uani 1 1 d . . .
C1C C 1.02157(17) 0.29319(14) 0.05348(11) 0.0184(3) Uani 1 1 d . . .
C2C C 1.15993(17) 0.30998(15) 0.02636(11) 0.0212(4) Uani 1 1 d . . .
H2C H 1.2299 0.2505 -0.0108 0.025 Uiso 1 1 calc R . .
C5A C 0.73026(16) 0.05149(14) 0.42981(12) 0.0198(4) Uani 1 1 d . . .
C1B C 0.86063(17) -0.01482(14) 0.25936(12) 0.0202(4) Uani 1 1 d . . .
C3A C 0.81479(17) 0.07254(15) 0.56511(12) 0.0224(4) Uani 1 1 d . . .
H3A H 0.8642 0.0376 0.6085 0.027 Uiso 1 1 calc R . .
C7D C 0.61434(17) 0.37601(14) 0.51950(11) 0.0213(4) Uani 1 1 d . . .
H7D1 H 0.5833 0.3989 0.5887 0.026 Uiso 1 1 calc R . .
H7D2 H 0.5313 0.3874 0.4971 0.026 Uiso 1 1 calc R . .
C7A C 0.44962(17) 0.20124(15) 0.40861(12) 0.0234(4) Uani 1 1 d . . .
H7A1 H 0.3980 0.2321 0.4746 0.028 Uiso 1 1 calc R A 1
H7A2 H 0.4477 0.1136 0.4098 0.028 Uiso 1 1 calc R A 1
C2D C 0.90257(18) 0.60925(14) 0.35204(12) 0.0228(4) Uani 1 1 d . . .
H2D H 0.9681 0.6591 0.3156 0.027 Uiso 1 1 calc R . .
C3C C 1.19780(17) 0.41187(15) 0.05242(12) 0.0223(4) Uani 1 1 d . . .
H3C H 1.2928 0.4224 0.0330 0.027 Uiso 1 1 calc R . .
C2B C 0.98662(18) -0.08466(14) 0.25865(12) 0.0227(4) Uani 1 1 d . . .
H2B H 0.9889 -0.1412 0.3105 0.027 Uiso 1 1 calc R . .
C3D C 0.88604(19) 0.58709(15) 0.45010(13) 0.0264(4) Uani 1 1 d . . .
H3D H 0.9382 0.6230 0.4810 0.032 Uiso 1 1 calc R . .
C6D C 0.73016(16) 0.48618(13) 0.36103(11) 0.0171(3) Uani 1 1 d . . .
C4C C 1.09602(17) 0.49799(14) 0.10698(11) 0.0212(4) Uani 1 1 d . . .
H4C H 1.1221 0.5676 0.1250 0.025 Uiso 1 1 calc R . .
C11A C 0.73069(18) -0.02224(14) 0.34604(12) 0.0223(4) Uani 1 1 d . . .
H11A H 0.6472 0.0081 0.3259 0.027 Uiso 1 1 calc R . .
H11B H 0.7269 -0.1074 0.3680 0.027 Uiso 1 1 calc R . .
C2A C 0.75415(17) 0.19246(15) 0.57343(12) 0.0218(4) Uani 1 1 d . . .
H2A H 0.7649 0.2400 0.6212 0.026 Uiso 1 1 calc R . .
C3B C 1.10863(18) -0.07376(14) 0.18430(12) 0.0247(4) Uani 1 1 d . . .
H3B H 1.1933 -0.1233 0.1843 0.030 Uiso 1 1 calc R . .
C7C C 0.84767(17) 0.58185(13) 0.19699(11) 0.0183(3) Uani 1 1 d . . .
H7C1 H 0.7585 0.5838 0.1836 0.022 Uiso 1 1 calc R . .
H7C2 H 0.8783 0.6613 0.1775 0.022 Uiso 1 1 calc R . .
C7B C 0.98366(18) 0.17854(14) 0.02712(11) 0.0218(4) Uani 1 1 d . . .
H7B1 H 1.0522 0.1484 -0.0348 0.026 Uiso 1 1 calc R . .
H7B2 H 0.8910 0.1962 0.0174 0.026 Uiso 1 1 calc R . .
C6B C 0.85910(17) 0.06710(13) 0.18176(12) 0.0193(3) Uani 1 1 d . . .
C4D C 0.79302(18) 0.51214(15) 0.50305(12) 0.0241(4) Uani 1 1 d . . .
H4D H 0.7828 0.4963 0.5702 0.029 Uiso 1 1 calc R . .
C4A C 0.80343(17) 0.00370(14) 0.49374(12) 0.0212(4) Uani 1 1 d . . .
H4A H 0.8465 -0.0781 0.4882 0.025 Uiso 1 1 calc R . .
C10A C 0.04537(18) 0.23802(16) 0.31638(13) 0.0276(4) Uani 1 1 d G . .
H110 H -0.0120 0.2776 0.2822 0.041 Uiso 1 1 d G B .
H210 H -0.0124 0.2543 0.3878 0.041 Uiso 1 1 d G B .
H310 H 0.0615 0.1521 0.3076 0.041 Uiso 1 1 d G B .
C4B C 1.10502(18) 0.01065(14) 0.10994(12) 0.0234(4) Uani 1 1 d . . .
H4B H 1.1889 0.0200 0.0597 0.028 Uiso 1 1 calc R . .
C3 C 0.41571(18) 0.61215(16) 0.11619(13) 0.0269(4) Uani 1 1 d . . .
H3 H 0.3923 0.5334 0.1316 0.032 Uiso 1 1 calc R . .
C2 C 0.46689(17) 0.66661(16) 0.17723(12) 0.0257(4) Uani 1 1 d . . .
H2 H 0.4792 0.6242 0.2339 0.031 Uiso 1 1 calc R . .
C5 C 0.43314(18) 0.78667(17) 0.01073(13) 0.0298(4) Uani 1 1 d . . .
H5 H 0.4225 0.8280 -0.0468 0.036 Uiso 1 1 calc R . .
C1 C 0.50046(17) 0.78217(16) 0.15687(12) 0.0254(4) Uani 1 1 d . . .
C6 C 0.48318(18) 0.84095(16) 0.07241(13) 0.0291(4) Uani 1 1 d . . .
H6 H 0.5062 0.9198 0.0568 0.035 Uiso 1 1 calc R . .
C4 C 0.39858(18) 0.67205(17) 0.03298(13) 0.0285(4) Uani 1 1 d . . .
H4 H 0.3632 0.6348 -0.0088 0.034 Uiso 1 1 calc R . .
C7 C 0.5564(2) 0.84244(19) 0.22289(14) 0.0374(5) Uani 1 1 d . . .
H1C7 H 0.4863 0.9086 0.2563 0.056 Uiso 1 1 calc R . .
H2C7 H 0.6408 0.8743 0.1840 0.056 Uiso 1 1 calc R . .
H3C7 H 0.5784 0.7835 0.2713 0.056 Uiso 1 1 calc R . .
O2A O 0.43282(14) 0.33781(13) 0.27571(10) 0.0338(4) Uani 0.908(3) 1 d P B 1
C8A C 0.38360(19) 0.26431(18) 0.33527(13) 0.0214(4) Uani 0.908(3) 1 d P B 1
O2A' O 0.4663(15) 0.1492(13) 0.2471(10) 0.035(4) Uiso 0.092(3) 1 d P B 2
C8A' C 0.393(2) 0.190(2) 0.3257(14) 0.023(4) Uiso 0.092(3) 1 d P B 2
C9A C 0.1803(2) 0.28705(19) 0.28650(15) 0.0298(5) Uani 0.908(3) 1 d P B 1
H9A1 H 0.2319 0.2698 0.2173 0.036 Uiso 0.908(3) 1 calc PR B 1
H9A2 H 0.1628 0.3754 0.2945 0.036 Uiso 0.908(3) 1 calc PR B 1
C9A' C 0.1853(2) 0.20352(19) 0.27957(15) 0.024(4) Uiso 0.092(3) 1 d PR B 2
H9A3 H 0.2211 0.2473 0.2169 0.029 Uiso 0.092(3) 1 calc PR B 2
H9A4 H 0.2048 0.1163 0.2665 0.029 Uiso 0.092(3) 1 calc PR B 2
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
O1A C6A 1.3999(18) . ?
O1A C7A 1.4244(19) . ?
O1B C6B 1.3784(19) . ?
O1B H1B 0.85(2) . ?
O1C C6C 1.3843(19) . ?
O1C H1C 0.85(2) . ?
O1D C6D 1.3759(19) . ?
O1D H1D 0.85(2) . ?
O3A C8A' 1.301(19) . ?
O3A C8A 1.338(2) . ?
O3A C9A 1.461(2) . ?
O3A C9A' 1.516(2) . ?
C6C C1C 1.396(2) . ?
C6C C5C 1.397(2) . ?
C1D C2D 1.391(2) . ?
C1D C6D 1.398(2) . ?
C1D C7C 1.522(2) . ?
C5D C4D 1.393(2) . ?
C5D C6D 1.399(2) . ?
C5D C7D 1.523(2) . ?
C5C C4C 1.395(2) . ?
C5C C7C 1.522(2) . ?
C1A C6A 1.391(2) . ?
C1A C2A 1.394(2) . ?
C1A C7D 1.518(2) . ?
C5B C4B 1.394(2) . ?
C5B C6B 1.399(2) . ?
C5B C7B 1.522(2) . ?
C6A C5A 1.403(2) . ?
C1C C2C 1.390(2) . ?
C1C C7B 1.518(2) . ?
C2C C3C 1.386(2) . ?
C2C H2C 0.9500 . ?
C5A C4A 1.392(2) . ?
C5A C11A 1.519(2) . ?
C1B C2B 1.393(2) . ?
C1B C6B 1.400(2) . ?
C1B C11A 1.522(2) . ?
C3A C4A 1.382(2) . ?
C3A C2A 1.386(2) . ?
C3A H3A 0.9500 . ?
C7D H7D1 0.9900 . ?
C7D H7D2 0.9900 . ?
C7A C8A 1.506(2) . ?
C7A C8A' 1.508(19) . ?
C7A H7A1 0.9900 . ?
C7A H7A2 0.9900 . ?
C2D C3D 1.382(2) . ?
C2D H2D 0.9500 . ?
C3C C4C 1.382(2) . ?
C3C H3C 0.9500 . ?
C2B C3B 1.384(2) . ?
C2B H2B 0.9500 . ?
C3D C4D 1.385(2) . ?
C3D H3D 0.9500 . ?
C4C H4C 0.9500 . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C2A H2A 0.9500 . ?
C3B C4B 1.386(2) . ?
C3B H3B 0.9500 . ?
C7C H7C1 0.9900 . ?
C7C H7C2 0.9900 . ?
C7B H7B1 0.9900 . ?
C7B H7B2 0.9900 . ?
C4D H4D 0.9500 . ?
C4A H4A 0.9500 . ?
C10A C9A' 1.362(3) . ?
C10A C9A 1.500(2) . ?
C10A H110 0.9232 . ?
C10A H210 1.0280 . ?
C10A H310 0.9654 . ?
C4B H4B 0.9500 . ?
C3 C4 1.380(2) . ?
C3 C2 1.385(2) . ?
C3 H3 0.9500 . ?
C2 C1 1.389(2) . ?
C2 H2 0.9500 . ?
C5 C6 1.384(3) . ?
C5 C4 1.384(3) . ?
C5 H5 0.9500 . ?
C1 C6 1.392(2) . ?
C1 C7 1.511(2) . ?
C6 H6 0.9500 . ?
C4 H4 0.9500 . ?
C7 H1C7 0.9800 . ?
C7 H2C7 0.9800 . ?
C7 H3C7 0.9800 . ?
O2A C8A 1.200(2) . ?
O2A' C8A' 1.22(2) . ?
C9A H9A1 0.9900 . ?
C9A H9A2 0.9900 . ?
C9A' H310 1.4139 . ?
C9A' H9A3 0.9900 . ?
C9A' H9A4 0.9900 . ?
