#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/08/7100807.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_7100807
loop_
_publ_author_name
'M. Nissinen'
'A. Ahman'
_publ_section_title
;
Pyrogallarenes as alkali metal receptors:
The role of cation-pi interactions for complexation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b515143k
_journal_year                    2006
_chemical_formula_moiety         'C32 H32 O8, 3(C H4 O), 5(O)'
_chemical_formula_sum            'C35 H44 O16'
_chemical_formula_weight         720.70
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4761(3)
_cell_length_b                   16.4356(4)
_cell_length_c                   20.9672(5)
_cell_measurement_temperature    173.0(1)
_cell_volume                     3610.15(16)
_diffrn_ambient_temperature      173.0(1)
_exptl_crystal_density_diffrn    1.326
_cod_database_code               7100807
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x-1/2, -y-1/2, 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
C1 C -0.0857(3) 0.4014(2) 0.40734(16) 0.0184(8) Uani 1 1 d . . .
C2 C -0.1074(3) 0.4752(2) 0.37640(16) 0.0175(8) Uani 1 1 d . . .
H2 H -0.0941 0.4774 0.3316 0.021 Uiso 1 1 calc R . .
C3 C -0.1472(3) 0.5460(2) 0.40691(16) 0.0180(8) Uani 1 1 d . . .
C4 C -0.1679(3) 0.5417(2) 0.47266(17) 0.0193(8) Uani 1 1 d . . .
C5 C -0.1509(3) 0.4687(2) 0.50538(17) 0.0216(8) Uani 1 1 d . . .
H5 H -0.1676 0.4659 0.5499 0.026 Uiso 1 1 calc R . .
C6 C -0.1097(3) 0.4005(2) 0.47284(17) 0.0196(8) Uani 1 1 d . . .
C7 C -0.1672(3) 0.6260(2) 0.37227(16) 0.0198(8) Uani 1 1 d . . .
H7 H -0.1297 0.6696 0.3998 0.024 Uiso 1 1 calc R . .
C8 C -0.0974(3) 0.6294(2) 0.30884(16) 0.0178(8) Uani 1 1 d . . .
C9 C -0.1594(5) 0.6263(3) 0.2500 0.0197(12) Uani 1 2 d S . .
H9 H -0.2498 0.6219 0.2500 0.024 Uiso 1 2 calc SR . .
C12 C 0.1016(5) 0.6398(3) 0.2500 0.0195(11) Uani 1 2 d S . .
H12 H 0.1919 0.6452 0.2500 0.023 Uiso 1 2 calc SR . .
C13 C 0.0354(3) 0.6359(2) 0.30719(16) 0.0194(8) Uani 1 1 d . . .
C23 C -0.0286(5) 0.3272(3) 0.2500 0.0195(11) Uani 1 2 d S . .
H23 H -0.1078 0.2991 0.2500 0.023 Uiso 1 2 calc SR . .
C24 C 0.0254(3) 0.3463(2) 0.30859(16) 0.0192(8) Uani 1 1 d . . .
C25 C 0.1422(3) 0.3880(2) 0.30732(16) 0.0184(8) Uani 1 1 d . . .
C26 C 0.1996(5) 0.4077(3) 0.2500 0.0199(12) Uani 1 2 d S . .
H26 H 0.2795 0.4351 0.2500 0.024 Uiso 1 2 calc SR . .
C28 C -0.0360(4) 0.3258(2) 0.37259(16) 0.0203(8) Uani 1 1 d . . .
H28 H 0.0330 0.3024 0.4000 0.024 Uiso 1 1 calc R . .
C29 C -0.3102(4) 0.6442(2) 0.36630(18) 0.0280(9) Uani 1 1 d . . .
H29A H -0.3513 0.6013 0.3412 0.042 Uiso 1 1 calc R . .
H29B H -0.3220 0.6967 0.3450 0.042 Uiso 1 1 calc R . .
H29C H -0.3486 0.6462 0.4089 0.042 Uiso 1 1 calc R . .
C32 C -0.1405(4) 0.2602(2) 0.36723(18) 0.0291(10) Uani 1 1 d . . .
H32A H -0.2152 0.2831 0.3456 0.044 Uiso 1 1 calc R . .
H32B H -0.1649 0.2420 0.4100 0.044 Uiso 1 1 calc R . .
H32C H -0.1078 0.2139 0.3427 0.044 Uiso 1 1 calc R . .
O4 O -0.2033(3) 0.61154(15) 0.50404(11) 0.0248(6) Uani 1 1 d . . .
H4 H -0.1861 0.6070 0.5430 0.037 Uiso 1 1 calc R . .
O6 O -0.0885(3) 0.32760(15) 0.50558(11) 0.0262(6) Uani 1 1 d . . .
H6 H -0.0816 0.3372 0.5448 0.039 Uiso 1 1 calc R . .
O13 O 0.0997(2) 0.63976(17) 0.36464(11) 0.0243(6) Uani 1 1 d . . .
H13 H 0.1787 0.6410 0.3578 0.036 Uiso 1 1 calc R . .
O25 O 0.1974(2) 0.40875(17) 0.36467(11) 0.0255(6) Uani 1 1 d . . .
H25 H 0.2694 0.4296 0.3580 0.038 Uiso 1 1 calc R . .
O50 O 0.4341(3) 0.47377(18) 0.36282(14) 0.0357(7) Uani 1 1 d D . .
H50 H 0.4158 0.5229 0.3691 0.054 Uiso 1 1 calc RD . .
C50 C 0.5095(5) 0.4433(4) 0.4161(2) 0.0579(15) Uani 1 1 d . . .
H50A H 0.5837 0.4787 0.4226 0.087 Uiso 1 1 calc R . .
H50B H 0.5385 0.3879 0.4067 0.087 Uiso 1 1 calc R . .
H50C H 0.4571 0.4429 0.4548 0.087 Uiso 1 1 calc R . .
C51 C 0.6490(8) 0.4025(5) 0.2500 0.063(2) Uani 1 2 d S . .
H51A H 0.6832 0.3995 0.2934 0.095 Uiso 0.20 1 calc PR A 1
H51B H 0.7124 0.4277 0.2219 0.095 Uiso 0.20 1 calc PR A 1
H51C H 0.6295 0.3476 0.2347 0.095 Uiso 0.20 1 calc PR A 1
H51D H 0.6752 0.3907 0.2939 0.095 Uiso 0.30 1 calc PR A 2
H51E H 0.7241 0.4177 0.2248 0.095 Uiso 0.30 1 calc PR A 2
H51F H 0.6090 0.3542 0.2313 0.095 Uiso 0.30 1 calc PR A 2
O51 O 0.534(5) 0.451(3) 0.2500 0.090(16) Uani 0.40 2 d SP B 1
H51G H 0.4997 0.4481 0.2861 0.134 Uiso 0.20 1 calc PRD B 1
O51B O 0.563(3) 0.4661(12) 0.2500 0.034(4) Uani 0.60 2 d SP B 2
H51H H 0.5151 0.4624 0.2821 0.051 Uiso 0.30 1 calc PR B 2
O52 O 0.3560(3) 0.63312(17) 0.36634(13) 0.0350(7) Uani 1 1 d . . .
O53 O -0.0455(4) 0.8216(3) 0.2500 0.0460(11) Uani 1 2 d S . .
O54 O 0.3834(3) 0.7053(2) 0.48323(16) 0.0556(10) Uani 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
C1 C2 1.394(5) . ?
C1 C6 1.396(5) . ?
C1 C28 1.532(5) . ?
C2 C3 1.391(5) . ?
C3 C4 1.397(5) . ?
C3 C7 1.517(5) . ?
C4 O4 1.375(4) . ?
C4 C5 1.392(5) . ?
C5 C6 1.382(5) . ?
C6 O6 1.399(4) . ?
C7 C8 1.519(5) . ?
C7 C29 1.533(5) . ?
C8 C9 1.395(4) . ?
C8 C13 1.395(5) . ?
C9 C8 1.395(4) 6_556 ?
C12 C13 1.387(4) 6_556 ?
C12 C13 1.387(4) . ?
C13 O13 1.382(4) . ?
C23 C24 1.388(4) . ?
C23 C24 1.388(4) 6_556 ?
C24 C25 1.403(5) . ?
C24 C28 1.525(5) . ?
C25 O25 1.377(4) . ?
C25 C26 1.382(4) . ?
C26 C25 1.382(4) 6_556 ?
C28 C32 1.541(5) . ?
O50 C50 1.457(5) . ?
C51 O51B 1.38(3) . ?
C51 O51 1.44(6) . ?
