#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:22:48 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178385 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/07/4020713.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_4020713
loop_
_publ_author_name
'Jason Lagona'
'James C. Fettinger'
'Lyle Isaacs'
_publ_section_title
;
 Cucurbit[n]uril Analogues: Synthetic and Mechanistic Studies
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10381
_journal_page_last               10392
_journal_paper_doi               10.1021/jo051655r
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C26 H32 N8 O14'
_chemical_formula_weight         680.60
_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                 94.481(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.7036(13)
_cell_length_b                   10.1370(17)
_cell_length_c                   18.605(3)
_cell_measurement_temperature    193(2)
_cell_volume                     1448.4(4)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.526
_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               4020713
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
C1 C 0.9286(5) 0.3096(3) 1.09154(18) 0.0274(7) Uani 1 1 d . . .
H1A H 1.0014 0.2607 1.1288 0.023(9) Uiso 1 1 calc R . .
H1B H 1.0049 0.3704 1.0668 0.023(9) Uiso 1 1 calc R . .
O1 O 0.7991(3) 0.3830(2) 1.12465(12) 0.0291(5) Uani 1 1 d . . .
C2 C 0.6942(4) 0.4531(3) 1.07133(17) 0.0250(7) Uani 1 1 d . . .
H2A H 0.7686 0.5125 1.0447 0.031(10) Uiso 1 1 calc R . .
H2B H 0.6088 0.5080 1.0949 0.028(10) Uiso 1 1 calc R . .
C2A C 0.7122(4) 0.2666(3) 0.98806(15) 0.0191(6) Uani 1 1 d . . .
C2B C 0.7960(4) 0.3306(3) 0.92355(16) 0.0221(6) Uani 1 1 d . A .
C2C C 0.7389(6) 0.4243(4) 0.80745(19) 0.0353(8) Uani 0.71 1 d P A 1
H2C1 H 0.8172 0.4989 0.8215 0.042 Uiso 0.71 1 calc PR A 1
H2C2 H 0.8041 0.3598 0.7801 0.042 Uiso 0.71 1 calc PR A 1
C2D C 0.5862(10) 0.4714(9) 0.7633(3) 0.0562(18) Uani 0.71 1 d P A 1
H2D1 H 0.6206 0.4972 0.7157 0.084 Uiso 0.71 1 calc PR A 1
H2D2 H 0.5366 0.5477 0.7867 0.084 Uiso 0.71 1 calc PR A 1
H2D3 H 0.4992 0.4009 0.7579 0.084 Uiso 0.71 1 calc PR A 1
C2CA C 0.7389(6) 0.4243(4) 0.80745(19) 0.0353(8) Uani 0.29 1 d P A 2
H2C3 H 0.6689 0.5041 0.7949 0.042 Uiso 0.29 1 calc PR A 2
H2C4 H 0.8620 0.4512 0.8171 0.042 Uiso 0.29 1 calc PR A 2
C2E C 0.723(4) 0.331(2) 0.7484(7) 0.089(9) Uani 0.29 1 d P A 2
H2E1 H 0.6012 0.3268 0.7289 0.133 Uiso 0.29 1 calc PR A 2
H2E2 H 0.7614 0.2441 0.7656 0.133 Uiso 0.29 1 calc PR A 2
H2E3 H 0.7957 0.3605 0.7104 0.133 Uiso 0.29 1 calc PR A 2
N2 N 0.6021(3) 0.3623(2) 1.02085(14) 0.0204(5) Uani 1 1 d . . .
O2B O 0.9485(3) 0.3505(3) 0.92406(15) 0.0408(7) Uani 1 1 d . . .
O2C O 0.6768(3) 0.3618(2) 0.87173(12) 0.0284(5) Uani 1 1 d . . .
C3 C 0.4562(4) 0.2973(3) 1.04420(17) 0.0225(6) Uani 1 1 d . . .
C3A C 0.5931(4) 0.1417(3) 0.97295(16) 0.0186(6) Uani 1 1 d . . .
C3B C 0.5376(4) 0.1185(3) 0.89228(17) 0.0231(6) Uani 1 1 d . B .
C3C C 0.3162(6) 0.1540(4) 0.79976(19) 0.0402(9) Uani 0.65 1 d P B 1
H3C1 H 0.4065 0.1823 0.7679 0.05(2) Uiso 0.65 1 calc PR B 1
H3C2 H 0.2879 0.0604 0.7893 0.036(17) Uiso 0.65 1 calc PR B 1
C3D C 0.1613(15) 0.2346(15) 0.7861(8) 0.057(3) Uani 0.65 1 d P B 1
H3D1 H 0.0691 0.2015 0.8148 0.07(3) Uiso 0.65 1 calc PR B 1
H3D2 H 0.1219 0.2303 0.7348 0.05(2) Uiso 0.65 1 calc PR B 1
H3D3 H 0.1883 0.3262 0.7995 0.06(3) Uiso 0.65 1 calc PR B 1
C3C1 C 0.3162(6) 0.1540(4) 0.79976(19) 0.0402(9) Uani 0.35 1 d P B 2
H3C3 H 0.2341 0.0790 0.7936 0.048 Uiso 0.35 1 calc PR B 2
H3C4 H 0.4129 0.1400 0.7686 0.048 Uiso 0.35 1 calc PR B 2
C3E C 0.225(3) 0.284(3) 0.7821(14) 0.073(9) Uani 0.35 1 d P B 2
H3E1 H 0.1480 0.3051 0.8202 0.110 Uiso 0.35 1 calc PR B 2
H3E2 H 0.1550 0.2757 0.7359 0.110 Uiso 0.35 1 calc PR B 2
H3E3 H 0.3112 0.3537 0.7789 0.110 Uiso 0.35 1 calc PR B 2
N3 N 0.4490(3) 0.1732(3) 1.01582(14) 0.0201(5) Uani 1 1 d . . .
O3 O 0.3505(3) 0.3451(2) 1.08146(14) 0.0312(6) Uani 1 1 d . . .
O3B O 0.6289(4) 0.0637(3) 0.85250(13) 0.0382(7) Uani 1 1 d . . .
O3C O 0.3821(3) 0.1684(3) 0.87545(12) 0.0281(5) Uani 1 1 d . . .
C4 C 0.2871(4) 0.0997(3) 1.02039(19) 0.0238(6) Uani 1 1 d . . .
H4A H 0.2563 0.0992 1.0711 0.036(11) Uiso 1 1 calc R . .
H4B H 0.1923 0.1451 0.9911 0.037(11) Uiso 1 1 calc R . .
N4 N 0.7003(3) 0.0350(2) 1.00451(15) 0.0215(5) Uani 1 1 d . . .
C5 C 0.8383(4) 0.0838(3) 1.05009(17) 0.0231(6) Uani 1 1 d . . .
N5 N 0.8462(3) 0.2175(3) 1.03975(14) 0.0218(6) Uani 1 1 d . . .
O5 O 0.9370(3) 0.0194(2) 1.08959(14) 0.0332(6) 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 O1 1.423(4) . ?
C1 N5 1.452(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
O1 C2 1.420(4) . ?
C2 N2 1.459(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2A N5 1.443(4) . ?
C2A N2 1.454(4) . ?
C2A C2B 1.549(4) . ?
C2A C3A 1.576(4) . ?
C2B O2B 1.191(4) . ?
C2B O2C 1.317(4) . ?
C2C C2D 1.461(8) . ?
C2C O2C 1.466(4) . ?
C2C H2C1 0.9900 . ?
C2C H2C2 0.9900 . ?
C2D H2D1 0.9800 . ?
C2D H2D2 0.9800 . ?
C2D H2D3 0.9800 . ?
C2E H2E1 0.9800 . ?
C2E H2E2 0.9800 . ?
C2E H2E3 0.9800 . ?
N2 C3 1.401(4) . ?
C3 O3 1.211(4) . ?
C3 N3 1.364(4) . ?
C3A N3 1.452(4) . ?
C3A N4 1.457(4) . ?
C3A C3B 1.546(4) . ?
C3B O3B 1.197(4) . ?
C3B O3C 1.315(4) . ?
C3C C3D 1.452(14) . ?
C3C O3C 1.466(4) . ?
C3C H3C1 0.9900 . ?
C3C H3C2 0.9900 . ?
C3D H3D1 0.9800 . ?
C3D H3D2 0.9800 . ?
C3D H3D3 0.9800 . ?
C3E H3E1 0.9800 . ?
C3E H3E2 0.9800 . ?
C3E H3E3 0.9800 . ?
N3 C4 1.461(4) . ?
C4 N4 1.447(4) 3_657 ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N4 C5 1.398(4) . ?
N4 C4 1.447(4) 3_657 ?
C5 O5 1.207(4) . ?
C5 N5 1.371(4) . ?
