#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:22:48 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178385 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/07/4020716.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_4020716
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_moiety         'C30 H36 N12 O10'
_chemical_formula_sum            'C30 H36 N12 O10'
_chemical_formula_weight         724.71
_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                 94.8780(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6635(3)
_cell_length_b                   16.6677(5)
_cell_length_c                   21.0632(6)
_cell_measurement_temperature    203(2)
_cell_volume                     3380.33(17)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    1.424
_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               4020716
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 1.05397(11) -0.19717(6) 0.77789(5) 0.0328(2) Uani 1 1 d . . .
H1A H 1.0496(14) -0.2358(9) 0.7447(7) 0.035(3) Uiso 1 1 d . . .
H1B H 1.1424(15) -0.1694(9) 0.7805(7) 0.038(3) Uiso 1 1 d . . .
C1A C 0.80418(9) -0.16532(5) 0.76922(4) 0.02498(16) Uani 1 1 d . . .
C1B C 0.73194(10) -0.19275(6) 0.70558(4) 0.02747(17) Uani 1 1 d . . .
C1C C 0.54763(10) -0.14200(7) 0.62590(5) 0.0332(2) Uani 1 1 d . . .
H1C1 H 0.4733(15) -0.1035(9) 0.6291(7) 0.038(3) Uiso 1 1 d . . .
H1C2 H 0.5092(15) -0.1988(10) 0.6228(7) 0.044(4) Uiso 1 1 d . . .
C1D C 0.62812(12) -0.12121(8) 0.56908(5) 0.0400(2) Uani 1 1 d . . .
H1D1 H 0.7084(19) -0.1593(11) 0.5673(8) 0.059(5) Uiso 1 1 d . . .
H1D2 H 0.6731(19) -0.0694(11) 0.5753(9) 0.058(5) Uiso 1 1 d . . .
C1E C 0.53584(14) -0.11972(8) 0.50686(5) 0.0424(2) Uani 1 1 d . . .
H1E1 H 0.4892(18) -0.1712(11) 0.5000(8) 0.057(5) Uiso 1 1 d . . .
H1E2 H 0.4587(18) -0.0775(11) 0.5103(8) 0.055(5) Uiso 1 1 d . . .
C1F C 0.6170(2) -0.09949(11) 0.45029(7) 0.0584(4) Uani 1 1 d . . .
H1F1 H 0.671(2) -0.0501(13) 0.4588(10) 0.070(6) Uiso 1 1 d . . .
H1F2 H 0.558(2) -0.0908(13) 0.4110(11) 0.080(6) Uiso 1 1 d . . .
H1F3 H 0.685(2) -0.1424(14) 0.4416(11) 0.081(6) Uiso 1 1 d . . .
N1 N 0.94484(8) -0.13862(5) 0.76291(4) 0.02690(15) Uani 1 1 d . . .
N1B N 0.63385(8) -0.13587(5) 0.68640(4) 0.02876(16) Uani 1 1 d . . .
O1B O 0.75797(8) -0.25286(5) 0.67652(4) 0.03607(16) Uani 1 1 d . . .
C2 C 0.96110(9) -0.05842(6) 0.78230(4) 0.02559(17) Uani 1 1 d . . .
C2A C 0.72530(9) -0.08988(5) 0.78798(4) 0.02337(16) Uani 1 1 d . . .
C2B C 0.61401(9) -0.07706(6) 0.73190(4) 0.02723(17) Uani 1 1 d . . .
N2 N 0.83105(8) -0.02815(5) 0.79151(4) 0.02439(14) Uani 1 1 d . . .
O2 O 1.06959(7) -0.02230(4) 0.78708(4) 0.03282(15) Uani 1 1 d . . .
O2B O 0.52722(8) -0.02514(5) 0.72708(4) 0.03744(17) Uani 1 1 d . . .
C3 C 0.80730(10) 0.05667(5) 0.80261(4) 0.02459(16) Uani 1 1 d . . .
H3A H 0.8832(13) 0.0861(7) 0.7862(6) 0.024(3) Uiso 1 1 d . . .
H3B H 0.7193(13) 0.0718(8) 0.7811(6) 0.027(3) Uiso 1 1 d . . .
C3A C 0.68763(9) 0.07381(5) 0.90589(4) 0.02230(15) Uani 1 1 d . . .
C3B C 0.56269(9) 0.12502(5) 0.88006(4) 0.02511(16) Uani 1 1 d . . .
C3C C 0.41707(10) 0.23417(6) 0.92104(5) 0.03027(19) Uani 1 1 d . . .
H3C1 H 0.3798(14) 0.2343(8) 0.9618(7) 0.037(3) Uiso 1 1 d . . .
H3C2 H 0.3520(16) 0.2076(10) 0.8894(7) 0.044(4) Uiso 1 1 d . . .
C3D C 0.44841(10) 0.31844(6) 0.89955(5) 0.03089(19) Uani 1 1 d . . .
H3D1 H 0.5002(15) 0.3184(9) 0.8601(7) 0.041(4) Uiso 1 1 d . . .
H3D2 H 0.5042(13) 0.3436(8) 0.9309(6) 0.025(3) Uiso 1 1 d . . .
C3E C 0.31302(12) 0.36480(7) 0.88553(6) 0.0396(2) Uani 1 1 d . . .
H3E1 H 0.2556(18) 0.3359(12) 0.8470(9) 0.062(5) Uiso 1 1 d . . .
H3E2 H 0.2568(17) 0.3627(10) 0.9245(8) 0.050(4) Uiso 1 1 d . . .
C3F C 0.33482(19) 0.45140(9) 0.86763(9) 0.0582(4) Uani 1 1 d . . .
H3F1 H 0.388(2) 0.4790(13) 0.9071(10) 0.072(6) Uiso 1 1 d . . .
H3F2 H 0.241(2) 0.4822(13) 0.8588(10) 0.077(6) Uiso 1 1 d . . .
H3F3 H 0.405(2) 0.4581(13) 0.8368(10) 0.079(6) Uiso 1 1 d . . .
N3 N 0.80703(8) 0.07785(4) 0.86937(3) 0.02329(14) Uani 1 1 d . . .
N3B N 0.53958(8) 0.18230(5) 0.92570(4) 0.02622(15) Uani 1 1 d . . .
O3B O 0.49482(8) 0.11641(5) 0.82980(4) 0.03411(16) Uani 1 1 d . . .
C4 C 0.91985(10) 0.11425(5) 0.90295(4) 0.02655(17) Uani 1 1 d . . .
C4A C 0.73831(9) 0.11386(5) 0.96928(4) 0.02425(16) Uani 1 1 d . . .
C4B C 0.63621(10) 0.18241(5) 0.97795(4) 0.02746(17) Uani 1 1 d . . .
N4 N 0.87812(8) 0.14007(5) 0.96166(4) 0.02764(16) Uani 1 1 d . . .
O4 O 1.03297(8) 0.12524(5) 0.88408(4) 0.03559(16) Uani 1 1 d . . .
O4B O 0.63735(9) 0.22770(5) 1.02272(4) 0.04080(18) Uani 1 1 d . . .
C5 C 0.97377(12) 0.14015(7) 1.01916(5) 0.0358(2) Uani 1 1 d . . .
H5A H 1.0665(17) 0.1437(10) 1.0056(8) 0.046(4) Uiso 1 1 d . . .
H5B H 0.9471(15) 0.1827(9) 1.0459(7) 0.037(3) Uiso 1 1 d . . .
O5 O 0.96516(8) 0.06691(5) 1.05370(4) 0.03839(17) Uani 1 1 d . . .
C6 C 0.82821(12) 0.05615(7) 1.07271(5) 0.0350(2) Uani 1 1 d . . .
H6A H 0.8042(15) 0.1026(9) 1.0980(7) 0.040(4) Uiso 1 1 d . . .
H6B H 0.8247(15) 0.0048(9) 1.0941(7) 0.038(3) Uiso 1 1 d . . .
N6 N 0.72791(9) 0.05265(5) 1.01720(4) 0.02813(16) Uani 1 1 d . . .
C7 C 0.67878(10) -0.01889(6) 0.98975(4) 0.02781(18) Uani 1 1 d . . .
N7 N 0.64557(8) -0.00539(4) 0.92511(4) 0.02457(15) Uani 1 1 d . . .
O7 O 0.66121(10) -0.08065(5) 1.01813(4) 0.03985(18) Uani 1 1 d . . .
C8 C 0.57887(9) -0.06574(6) 0.88310(4) 0.02580(17) Uani 1 1 d . . .
H8A H 0.5343(14) -0.1024(8) 0.9084(6) 0.031(3) Uiso 1 1 d . . .
H8B H 0.5116(15) -0.0408(9) 0.8527(7) 0.035(3) Uiso 1 1 d . . .
N8 N 0.67373(8) -0.11240(5) 0.84791(4) 0.02541(15) Uani 1 1 d . . .
C9 C 0.72621(10) -0.18576(6) 0.86966(5) 0.02863(18) Uani 1 1 d . . .
N9 N 0.79301(9) -0.22146(5) 0.82067(4) 0.02911(16) Uani 1 1 d . . .
O9 O 0.71333(9) -0.21570(5) 0.92120(4) 0.03824(17) Uani 1 1 d . . .
C10 C 0.90759(12) -0.27694(6) 0.83364(5) 0.0350(2) Uani 1 1 d . . .
H10A H 0.8981(15) -0.3011(9) 0.8745(7) 0.041(4) Uiso 1 1 d . . .
H10B H 0.9073(15) -0.3163(9) 0.7980(7) 0.039(3) Uiso 1 1 d . . .
O10 O 1.03734(8) -0.23574(5) 0.83718(4) 0.03606(16) Uani 1 1 d . . .
C21 C 0.12129(14) 0.21483(9) 0.73241(7) 0.0524(3) Uani 1 1 d . . .
N21 N 0.0626(2) 0.27365(12) 0.72657(10) 0.0902(6) Uani 1 1 d . . .
C22 C 0.1976(2) 0.14039(10) 0.74041(12) 0.0686(5) Uani 1 1 d . . .
H22A H 0.272(3) 0.1376(18) 0.7132(16) 0.124(11) Uiso 1 1 d . . .
H22B H 0.141(3) 0.100(2) 0.7367(15) 0.124(10) Uiso 1 1 d . . .
H22C H 0.278(5) 0.139(2) 0.769(2) 0.171(15) Uiso 1 1 d . . .
N23 N 0.8043(2) 0.05553(11) 0.65142(8) 0.0785(5) Uani 1 1 d . . .
C23 C 0.86781(18) 0.08620(10) 0.61643(7) 0.0557(3) Uani 0.55 1 d P A 1
C24 C 0.9672(8) 0.1321(5) 0.5815(3) 0.0706(16) Uani 0.55 1 d P A 1
H24A H 1.0457 0.1479 0.6105 0.106 Uiso 0.55 1 calc PR A 1
H24B H 0.9219 0.1796 0.5630 0.106 Uiso 0.55 1 calc PR A 1
H24C H 0.9994 0.0991 0.5478 0.106 Uiso 0.55 1 calc PR A 1
C23A C 0.86781(18) 0.08620(10) 0.61643(7) 0.0557(3) Uani 0.45 1 d P A 2
C24A C 0.9281(11) 0.1174(6) 0.5604(4) 0.077(2) Uani 0.45 1 d P A 2
H24D H 0.9137 0.0791 0.5258 0.115 Uiso 0.45 1 calc PR A 2
H24E H 1.0268 0.1260 0.5702 0.115 Uiso 0.45 1 calc PR A 2
H24F H 0.8838 0.1678 0.5478 0.115 Uiso 0.45 1 calc PR A 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
C1 O10 1.4258(14) . ?
C1 N1 1.4518(12) . ?
C1A N9 1.4426(12) . ?
C1A N1 1.4471(12) . ?
C1A C1B 1.5278(12) . ?
C1A C2A 1.5394(12) . ?
C1B O1B 1.2116(12) . ?
C1B N1B 1.3768(12) . ?
C1C N1B 1.4656(12) . ?
C1C C1D 1.5217(16) . ?
C1D C1E 1.5215(16) . ?
C1E C1F 1.5192(19) . ?
N1 C2 1.4025(12) . ?
N1B C2B 1.3956(12) . ?
C2 O2 1.2058(12) . ?
C2 N2 1.3831(11) . ?
C2A N8 1.4456(11) . ?
C2A N2 1.4477(11) . ?
C2A C2B 1.5432(12) . ?
C2B O2B 1.2034(12) . ?
N2 C3 1.4544(11) . ?
C3 N3 1.4501(11) . ?
C3A N3 1.4416(11) . ?
C3A N7 1.4490(11) . ?
C3A C4A 1.5354(12) . ?
C3A C3B 1.5397(12) . ?
C3B O3B 1.2055(12) . ?
C3B N3B 1.3865(12) . ?
C3C N3B 1.4624(11) . ?
C3C C3D 1.5142(14) . ?
C3D C3E 1.5266(14) . ?
C3E C3F 1.5110(18) . ?
N3 C4 1.3877(12) . ?
N3B C4B 1.3815(12) . ?
C4 O4 1.2085(12) . ?
C4 N4 1.4007(12) . ?
C4A N4 1.4418(12) . ?
C4A N6 1.4445(11) . ?
C4A C4B 1.5307(12) . ?
C4B O4B 1.2072(12) . ?
N4 C5 1.4596(13) . ?
C5 O5 1.4271(14) . ?
O5 C6 1.4263(15) . ?
C6 N6 1.4551(12) . ?
N6 C7 1.3910(12) . ?
C7 O7 1.2097(12) . ?
C7 N7 1.3903(12) . ?
N7 C8 1.4537(12) . ?
C8 N8 1.4527(11) . ?
N8 C9 1.3865(12) . ?
C9 O9 1.2108(12) . ?
C9 N9 1.3961(12) . ?
N9 C10 1.4506(13) . ?
C10 O10 1.4260(14) . ?
C21 N21 1.134(2) . ?
C21 C22 1.446(2) . ?
N23 C23 1.122(2) . ?
C23 C24 1.473(9) . ?
