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#$Date: 2018-09-14 12:35:05 +0300 (Fri, 14 Sep 2018) $
#$Revision: 210947 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/12/7051239.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_7051239
loop_
_publ_author_name
'Kiviniemi, Sari'
'Nissinen, Maija'
'Lämsä, Markku T.'
'Jalonen, Jorma'
'Rissanen, Kari'
'Pursiainen, Jouni'
_publ_section_title
;
 Complexation of planar, organic, five-membered cations with crown ethers
;
_journal_coden_ASTM              NJCHE5
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              47
_journal_page_last               52
_journal_paper_doi               10.1039/a907608e
_journal_volume                  24
_journal_year                    2000
_chemical_formula_moiety         'C22 H28 O7 (C3 H5 N2)+ (Cl O4)-'
_chemical_formula_sum            'C25 H33 Cl N2 O11'
_chemical_formula_weight         572.98
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.392(1)
_cell_length_b                   12.611(2)
_cell_length_c                   25.993(5)
_cell_measurement_temperature    173.0(2)
_cell_volume                     2750.9(8)
_diffrn_ambient_temperature      173.0(2)
_exptl_crystal_density_diffrn    1.384
_cod_database_code               7051239
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, 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
O1 O -0.9914(7) -1.0719(6) -0.0579(3) 0.0536(19) Uani 1 1 d . . .
O4 O -0.8944(8) -0.9393(7) -0.1468(2) 0.056(2) Uani 1 1 d . . .
O7 O -0.9675(7) -0.7211(6) -0.1691(3) 0.0529(19) Uani 1 1 d . . .
O14 O -1.2067(7) -0.6143(5) -0.1351(3) 0.0515(19) Uani 1 1 d . A .
O17 O -1.4174(8) -0.6781(7) -0.0551(4) 0.082(3) Uani 1 1 d . . .
O20 O -1.4294(8) -0.8703(6) 0.0105(3) 0.067(2) Uani 1 1 d . A .
O23 O -1.2204(7) -1.0473(6) 0.0073(2) 0.0517(19) Uani 1 1 d . . .
C2 C -0.8829(12) -1.0983(8) -0.0982(4) 0.054(3) Uani 1 1 d . . .
H2A H -0.8765 -1.1764 -0.1015 0.065 Uiso 1 1 calc R . .
H2B H -0.7754 -1.0717 -0.0892 0.065 Uiso 1 1 calc R . .
C3 C -0.9322(12) -1.0525(10) -0.1476(4) 0.062(3) Uani 1 1 d . . .
H3A H -0.8750 -1.0878 -0.1762 0.074 Uiso 1 1 calc R . .
H3B H -1.0481 -1.0629 -0.1527 0.074 Uiso 1 1 calc R . .
C5 C -0.8937(12) -0.8947(8) -0.1965(4) 0.049(3) Uani 1 1 d . . .
H5A H -1.0016 -0.8999 -0.2117 0.059 Uiso 1 1 calc R . .
H5B H -0.8192 -0.9347 -0.2188 0.059 Uiso 1 1 calc R . .
C6 C -0.8446(12) -0.7824(9) -0.1944(5) 0.061(3) Uani 1 1 d . . .
H6A H -0.7432 -0.7759 -0.1752 0.074 Uiso 1 1 calc R . .
H6B H -0.8274 -0.7552 -0.2297 0.074 Uiso 1 1 calc R . .
C8 C -0.9513(10) -0.6154(9) -0.1718(4) 0.045(3) Uani 1 1 d . . .
C9 C -0.8185(12) -0.5613(11) -0.1899(4) 0.054(3) Uani 1 1 d . . .
H9 H -0.7277 -0.6000 -0.2011 0.065 Uiso 1 1 calc R . .
C10 C -0.8168(12) -0.4528(11) -0.1917(4) 0.058(3) Uani 1 1 d . . .
H10 H -0.7248 -0.4178 -0.2046 0.069 Uiso 1 1 calc R . .
C11 C -0.9438(14) -0.3934(10) -0.1757(4) 0.061(3) Uani 1 1 d . . .
H11 H -0.9400 -0.3181 -0.1771 0.073 Uiso 1 1 calc R . .
C12 C -1.0842(12) -0.4475(10) -0.1565(4) 0.056(3) Uani 1 1 d . . .
H12 H -1.1756 -0.4086 -0.1460 0.067 Uiso 1 1 calc R . .
C13 C -1.0820(11) -0.5561(10) -0.1539(4) 0.050(3) Uani 1 1 d . . .
C15 C -1.3505(11) -0.5569(9) -0.1214(4) 0.057(3) Uani 1 1 d . . .
H15A H -1.3937 -0.5193 -0.1518 0.069 Uiso 1 1 calc R A .
H15B H -1.3275 -0.5042 -0.0942 0.069 Uiso 1 1 calc R . .
C16 C -1.4686(12) -0.6381(11) -0.1022(5) 0.074(4) Uani 1 1 d . A .
H16A H -1.5747 -0.6048 -0.0982 0.088 Uiso 1 1 calc R . .
H16B H -1.4780 -0.6965 -0.1275 0.088 Uiso 1 1 calc R . .
C18 C -1.518(2) -0.7047(19) -0.0088(10) 0.061(5) Uani 0.596(19) 1 d P A 1
H18A H -1.4615 -0.6805 0.0225 0.073 Uiso 0.596(19) 1 calc PR A 1
H18B H -1.6191 -0.6644 -0.0110 0.073 Uiso 0.596(19) 1 calc PR A 1
C18B C -1.556(4) -0.741(3) -0.0415(14) 0.061(5) Uani 0.404(19) 1 d P A 2
H18C H -1.6465 -0.6920 -0.0361 0.073 Uiso 0.404(19) 1 calc PR A 2
H18D H -1.5835 -0.7857 -0.0717 0.073 Uiso 0.404(19) 1 calc PR A 2
C19 C -1.5500(17) -0.8002(15) -0.0039(9) 0.171(11) Uani 1 1 d . . .
H19A H -1.5938 -0.8253 -0.0371 0.205 Uiso 1 1 calc R A 1
H19B H -1.6364 -0.8063 0.0219 0.205 Uiso 1 1 calc R A 1
C21 C -1.4803(11) -0.9755(9) 0.0161(4) 0.057(3) Uani 1 1 d . . .
H21A H -1.5041 -1.0056 -0.0182 0.069 Uiso 1 1 calc R A .
H21B H -1.5795 -0.9771 0.0367 0.069 Uiso 1 1 calc R . .
C22 C -1.3582(11) -1.0408(9) 0.0415(4) 0.050(3) Uani 1 1 d . A .
H22A H -1.3269 -1.0083 0.0747 0.060 Uiso 1 1 calc R . .
H22B H -1.4006 -1.1127 0.0485 0.060 Uiso 1 1 calc R . .
C24 C -1.0896(11) -1.1069(8) 0.0258(4) 0.048(3) Uani 1 1 d . . .
C25 C -1.0791(11) -1.1492(8) 0.0731(4) 0.050(3) Uani 1 1 d . . .
H25 H -1.1632 -1.1402 0.0971 0.060 Uiso 1 1 calc R . .
C26 C -0.9414(12) -1.2072(9) 0.0865(4) 0.061(3) Uani 1 1 d . . .
H26 H -0.9326 -1.2393 0.1194 0.074 Uiso 1 1 calc R . .
C27 C -0.8214(13) -1.2165(9) 0.0515(5) 0.057(3) Uani 1 1 d . . .
H27 H -0.7274 -1.2534 0.0612 0.069 Uiso 1 1 calc R . .
C28 C -0.8306(10) -1.1744(8) 0.0024(4) 0.044(2) Uani 1 1 d . . .
H28 H -0.7471 -1.1854 -0.0217 0.053 Uiso 1 1 calc R . .
C29 C -0.9668(11) -1.1149(8) -0.0111(4) 0.044(3) Uani 1 1 d . . .
N30 N -1.2725(9) -0.9452(7) -0.0941(3) 0.050(2) Uani 1 1 d . . .
H30 H -1.2430 -0.9702 -0.0639 0.060 Uiso 1 1 calc R . .
N32 N -1.2845(9) -0.8500(6) -0.1613(3) 0.047(2) Uani 1 1 d . . .
H32 H -1.2644 -0.7997 -0.1838 0.056 Uiso 1 1 calc R . .
C31 C -1.2201(11) -0.8589(8) -0.1155(4) 0.043(3) Uani 1 1 d . . .
H31 H -1.1471 -0.8103 -0.1005 0.052 Uiso 1 1 calc R . .
C33 C -1.3884(12) -0.9326(9) -0.1679(4) 0.054(3) Uani 1 1 d . . .
H33 H -1.4538 -0.9458 -0.1971 0.064 Uiso 1 1 calc R . .
C34 C -1.3795(12) -0.9898(10) -0.1260(4) 0.057(3) Uani 1 1 d . . .
H34 H -1.4389 -1.0524 -0.1192 0.069 Uiso 1 1 calc R . .
Cl1 Cl -1.4020(3) -0.6776(3) -0.26726(11) 0.0585(8) Uani 1 1 d . . .
O100 O -1.3947(8) -0.6675(7) -0.3216(3) 0.072(2) Uani 1 1 d . . .
O101 O -1.2440(7) -0.7098(6) -0.2479(3) 0.063(2) Uani 1 1 d . . .
O102 O -1.5117(10) -0.7548(8) -0.2534(4) 0.111(4) Uani 1 1 d . . .
O103 O -1.4447(10) -0.5777(6) -0.2445(3) 0.092(3) 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
O1 C29 1.348(11) . ?
O1 C2 1.427(10) . ?
O4 C5 1.410(11) . ?
O4 C3 1.463(13) . ?
O7 C8 1.342(12) . ?
O7 C6 1.447(12) . ?
O14 C13 1.368(11) . ?
O14 C15 1.452(11) . ?
O17 C16 1.394(14) . ?
O17 C18B 1.46(3) . ?
O17 C18 1.51(2) . ?
O20 C19 1.395(16) . ?
O20 C21 1.401(12) . ?
O23 C24 1.415(11) . ?
O23 C22 1.462(10) . ?
C2 C3 1.467(13) . ?
C5 C6 1.475(14) . ?
C8 C9 1.388(14) . ?
C8 C13 1.407(14) . ?
C9 C10 1.369(15) . ?
C10 C11 1.368(15) . ?
C11 C12 1.451(14) . ?
C12 C13 1.372(15) . ?
C15 C16 1.509(15) . ?
C18 C19 1.24(2) . ?
C18B C19 1.23(3) . ?
C21 C22 1.471(13) . ?
C24 C25 1.343(13) . ?
C24 C29 1.412(13) . ?
C25 C26 1.411(14) . ?
C26 C27 1.362(14) . ?
C27 C28 1.385(14) . ?
C28 C29 1.412(12) . ?
N30 C31 1.300(11) . ?
N30 C34 1.345(12) . ?
N32 C31 1.311(12) . ?
N32 C33 1.370(12) . ?
C33 C34 1.309(13) . ?
Cl1 O102 1.387(9) . ?
Cl1 O100 1.419(7) . ?
Cl1 O103 1.437(8) . ?
Cl1 O101 1.475(7) . ?
