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#$Date: 2018-09-14 12:02:44 +0300 (Fri, 14 Sep 2018) $
#$Revision: 210946 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/14/7051499.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_7051499
loop_
_publ_author_name
'Huuskonen, Juhani'
'Buston, Jonathan E. H.'
'Scotchmer, Neil D.'
'Anderson, Harry L.'
_publ_section_title
;
 Water-soluble macrocyclic receptors for small neutral guests
;
_journal_coden_ASTM              NJCHE5
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1245
_journal_page_last               1252
_journal_paper_doi               10.1039/a906403f
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C54.5 H70.5 Cl1.5 N2 O17'
_chemical_formula_weight         1078.84
_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
_cell_angle_beta                 108.711(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.0149(12)
_cell_length_b                   12.7542(12)
_cell_length_c                   17.837(2)
_cell_measurement_temperature    213(2)
_cell_volume                     3019.8(5)
_diffrn_ambient_temperature      213(2)
_exptl_crystal_density_diffrn    1.150
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C54.5 H70.5 Cl1.50 N2 O17'
_cod_database_code               7051499
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
N17 N -0.0191(3) -0.2139(3) 0.4015(2) 0.0339(10) Uani 1 1 d . . .
O1 O 0.5021(2) -0.2712(2) 0.66195(19) 0.0328(8) Uani 1 1 d . . .
O11 O 0.3248(2) 0.2669(2) 0.30624(19) 0.0301(8) Uani 1 1 d . . .
O21 O -0.1648(3) -0.1298(3) 0.3903(2) 0.0467(10) Uani 1 1 d . . .
O25 O 0.4294(3) -0.0854(3) 0.6821(2) 0.0379(8) Uani 1 1 d . . .
O27 O 0.2511(3) 0.2865(2) 0.4264(2) 0.0452(10) Uani 1 1 d . . .
O29 O 0.4162(3) -0.3853(2) 0.5284(2) 0.0424(9) Uani 1 1 d . . .
O31 O 0.3245(3) 0.0818(3) 0.2360(2) 0.0400(9) Uani 1 1 d . . .
C2 C 0.4235(3) -0.2305(3) 0.6005(3) 0.0274(10) Uani 1 1 d . . .
C3 C 0.3839(4) -0.1340(3) 0.6118(3) 0.0309(11) Uani 1 1 d . . .
C4 C 0.3001(3) -0.0938(3) 0.5521(3) 0.0305(11) Uani 1 1 d . . .
H4 H 0.2726 -0.0292 0.5601 0.037 Uiso 1 1 calc R . .
C5 C 0.2578(3) -0.1469(3) 0.4826(3) 0.0267(10) Uani 1 1 d . . .
C6 C 0.1688(3) -0.0950(3) 0.4181(3) 0.0257(10) Uani 1 1 d . . .
C7 C 0.2101(3) 0.0025(3) 0.3882(3) 0.0262(10) Uani 1 1 d . . .
C8 C 0.2104(3) 0.1000(3) 0.4233(3) 0.0299(11) Uani 1 1 d . . .
H8 H 0.1837 0.107 0.4651 0.036 Uiso 1 1 calc R . .
C9 C 0.2502(3) 0.1876(3) 0.3966(3) 0.0290(10) Uani 1 1 d . . .
C10 C 0.2913(3) 0.1786(3) 0.3359(3) 0.0278(10) Uani 1 1 d . . .
C12 C 0.4137(3) 0.3127(3) 0.3566(3) 0.0319(11) Uani 1 1 d . . .
H12A H 0.4204 0.2973 0.4119 0.038 Uiso 1 1 calc R . .
H12B H 0.4109 0.3889 0.3496 0.038 Uiso 1 1 calc R . .
C13 C 0.3775(3) -0.2868(3) 0.5317(3) 0.0310(11) Uani 1 1 d . . .
C14 C 0.2962(3) -0.2438(3) 0.4717(3) 0.0289(10) Uani 1 1 d . . .
H14 H 0.2677 -0.2805 0.424 0.035 Uiso 1 1 calc R . .
C15 C 0.1163(3) -0.1674(3) 0.3469(3) 0.0247(10) Uani 1 1 d . . .
H15A H 0.0729 -0.1241 0.304 0.03 Uiso 1 1 calc R . .
H15B H 0.1681 -0.1985 0.3278 0.03 Uiso 1 1 calc R . .
C16 C 0.0523(3) -0.2562(3) 0.3641(3) 0.0289(10) Uani 1 1 d . . .
H16A H 0.0151 -0.2916 0.3146 0.035 Uiso 1 1 calc R . .
H16B H 0.0963 -0.3078 0.3993 0.035 Uiso 1 1 calc R . .
C18 C 0.0326(3) -0.1571(4) 0.4744(3) 0.0304(11) Uani 1 1 d . . .
H18A H 0.0819 -0.2032 0.5111 0.037 Uiso 1 1 calc R . .
H18B H -0.0163 -0.1347 0.5 0.037 Uiso 1 1 calc R . .
C19 C 0.0854(3) -0.0626(3) 0.4556(3) 0.0282(10) Uani 1 1 d . . .
H19A H 0.1166 -0.0226 0.5042 0.034 Uiso 1 1 calc R . .
H19B H 0.0358 -0.0172 0.4185 0.034 Uiso 1 1 calc R . .
C20 C -0.1163(4) -0.1874(4) 0.3611(3) 0.0371(12) Uani 1 1 d . . .
C22 C -0.1626(4) -0.2329(6) 0.2798(4) 0.0608(18) Uani 1 1 d . . .
H22A H -0.1132 -0.276 0.2665 0.091 Uiso 1 1 calc R . .
H22B H -0.1841 -0.1766 0.2415 0.091 Uiso 1 1 calc R . .
H22C H -0.2203 -0.2756 0.2788 0.091 Uiso 1 1 calc R . .
C23 C 0.2500(3) -0.0061(3) 0.3260(3) 0.0291(10) Uani 1 1 d . . .
H23 H 0.2507 -0.0716 0.302 0.035 Uiso 1 1 calc R . .
C24 C 0.2888(3) 0.0821(3) 0.2991(3) 0.0289(10) Uani 1 1 d . . .
C26 C 0.3819(5) 0.0062(5) 0.6985(4) 0.0592(17) Uani 1 1 d . . .
H26A H 0.4211 0.0339 0.7498 0.089 Uiso 1 1 calc R . .
H26B H 0.3147 -0.0112 0.6988 0.089 Uiso 1 1 calc R . .
H26C H 0.3777 0.0584 0.658 0.089 Uiso 1 1 calc R . .
C28 C 0.2159(7) 0.2986(5) 0.4923(5) 0.093(3) Uani 1 1 d . . .
H28A H 0.2202 0.3718 0.5077 0.14 Uiso 1 1 calc R . .
H28B H 0.2572 0.2568 0.5362 0.14 Uiso 1 1 calc R . .
H28C H 0.1465 0.2753 0.478 0.14 Uiso 1 1 calc R . .
C30 C 0.3632(4) -0.4529(4) 0.4660(4) 0.0506(15) Uani 1 1 d . . .
H30A H 0.3988 -0.5191 0.471 0.076 Uiso 1 1 calc R . .
H30B H 0.3585 -0.4208 0.4157 0.076 Uiso 1 1 calc R . .
H30C H 0.2961 -0.4652 0.4686 0.076 Uiso 1 1 calc R . .
C32 C 0.3441(4) -0.0162(4) 0.2077(3) 0.0406(13) Uani 1 1 d . . .
H32A H 0.3688 -0.0059 0.1632 0.061 Uiso 1 1 calc R . .
H32B H 0.2825 -0.0571 0.1907 0.061 Uiso 1 1 calc R . .
H32C H 0.3945 -0.0533 0.2495 0.061 Uiso 1 1 calc R . .
C34A C 0.4798(4) -0.3537(4) 0.2623(3) 0.072(6) Uani 0.451(4) 1 d PD A 1
H34A H 0.4144 -0.3822 0.2286 0.087 Uiso 0.451(4) 1 calc PR A 1
Cl1A Cl 0.5368(7) -0.2822(5) 0.2030(4) 0.116(4) Uani 0.451(4) 1 d PD A 1
Cl2A Cl 0.4596(6) -0.2698(5) 0.3348(4) 0.109(2) Uani 0.451(4) 1 d PD A 1
Cl3A Cl 0.5596(8) -0.4582(5) 0.3095(5) 0.120(2) Uani 0.451(4) 1 d PD A 1
C34B C 0.510(2) -0.372(2) 0.250(2) 0.072(6) Uani 0.049(4) 1 d PD A 2
H34B H 0.442 -0.3937 0.2171 0.087 Uiso 0.049(4) 1 calc PR A 2
Cl1B Cl 0.590(3) -0.367(3) 0.191(2) 0.116(4) Uani 0.049(4) 1 d PD A 2
Cl2B Cl 0.505(4) -0.247(3) 0.291(3) 0.109(2) Uani 0.049(4) 1 d PD A 2
Cl3B Cl 0.559(7) -0.464(4) 0.327(4) 0.120(2) Uani 0.049(4) 1 d PD A 2
C49 C -0.0503(17) 0.475(3) 0.4465(11) 0.160(9) Uani 0.5 1 d PDU B -3
H49A H -0.0173 0.4598 0.4075 0.24 Uiso 0.5 1 calc PR B -3
H49B H -0.0991 0.5303 0.4273 0.24 Uiso 0.5 1 calc PR B -3
H49C H -0.0844 0.4119 0.4554 0.24 Uiso 0.5 1 calc PR B -3
O50 O 0.0014(12) 0.5288(17) 0.5838(7) 0.172(8) Uani 0.5 1 d PDU B -3
C50 C 0.0291(14) 0.509(3) 0.5249(10) 0.173(9) Uani 0.5 1 d PDU B -3
O51 O 0.1227(10) 0.5524(15) 0.5244(8) 0.183(7) Uani 0.5 1 d PDU B -3
C52 C 0.1779(12) 0.5864(12) 0.6027(10) 0.142(7) Uani 0.5 1 d PDU B -3
H52A H 0.131 0.6041 0.6313 0.17 Uiso 0.5 1 calc PR B -3
H52B H 0.2167 0.6494 0.6 0.17 Uiso 0.5 1 calc PR B -3
C53 C 0.250(2) 0.4993(19) 0.6472(14) 0.208(14) Uani 0.5 1 d PDU B -3
H53A H 0.2868 0.5231 0.7002 0.311 Uiso 0.5 1 calc PR B -3
H53B H 0.2967 0.4825 0.6191 0.311 Uiso 0.5 1 calc PR B -3
H53C H 0.2112 0.4372 0.6503 0.311 Uiso 0.5 1 calc PR B -3
C40 C 0.5090(14) -0.1092(13) 0.4430(12) 0.159(8) Uani 0.5 1 d PDU C 4
H40A H 0.4737 -0.0588 0.403 0.238 Uiso 0.5 1 calc PR C 4
H40B H 0.5771 -0.0847 0.4692 0.238 Uiso 0.5 1 calc PR C 4
H40C H 0.474 -0.117 0.4816 0.238 Uiso 0.5 1 calc PR C 4
C41 C 0.5127(16) -0.2163(13) 0.4033(9) 0.174(9) Uani 0.5 1 d PDU C 4
O42 O 0.5555(17) -0.2925(13) 0.4457(11) 0.220(9) Uani 0.5 1 d PDU C 4
O43 O 0.4581(15) -0.2327(19) 0.3218(10) 0.206(10) Uani 0.5 1 d PDU C 4
C44 C 0.500(2) -0.3163(14) 0.2897(12) 0.205(12) Uani 0.5 1 d PDU C 4
H44A H 0.4506 -0.3727 0.2715 0.246 Uiso 0.5 1 calc PR C 4
H44B H 0.5594 -0.3448 0.3303 0.246 Uiso 0.5 1 calc PR C 4
C45 C 0.531(3) -0.273(2) 0.2196(19) 0.163(14) Uani 0.5 1 d PDU C 4
H45A H 0.5631 -0.3284 0.1991 0.244 Uiso 0.5 1 calc PR C 4
H45B H 0.5769 -0.2152 0.2375 0.244 Uiso 0.5 1 calc PR C 4
H45C H 0.471 -0.2495 0.1782 0.244 Uiso 0.5 1 calc PR C 4
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
N17 C20 1.364(6) . ?
N17 C18 1.462(6) . ?
N17 C16 1.470(5) . ?
O1 C2 1.382(6) . ?
O1 C12 1.427(5) 3_656 ?
O11 C10 1.389(5) . ?
O11 C12 1.407(6) . ?
O21 C20 1.225(6) . ?
O25 C3 1.360(6) . ?
O25 C26 1.420(6) . ?
O27 C9 1.367(5) . ?
O27 C28 1.422(7) . ?
O29 C13 1.376(5) . ?
O29 C30 1.416(6) . ?
O31 C24 1.371(5) . ?
O31 C32 1.408(6) . ?
C2 C13 1.389(7) . ?
C2 C3 1.390(6) . ?
C3 C4 1.405(7) . ?
C4 C5 1.369(7) . ?
C5 C14 1.386(6) . ?
C5 C6 1.548(6) . ?
C6 C7 1.536(6) . ?
C6 C15 1.552(6) . ?
C6 C19 1.577(5) . ?
C7 C8 1.392(6) . ?
C7 C23 1.398(6) . ?
C8 C9 1.398(6) . ?
C9 C10 1.385(6) . ?
C10 C24 1.391(6) . ?
C12 O1 1.427(5) 3_656 ?
C13 C14 1.402(7) . ?
C15 C16 1.536(6) . ?
C18 C19 1.508(6) . ?
C20 C22 1.503(8) . ?
C23 C24 1.399(6) . ?
C34A Cl2A 1.7697(11) . ?
C34A Cl3A 1.7697(11) . ?
C34A Cl1A 1.7697(10) . ?
C34B Cl1B 1.7700(11) . ?
C34B Cl3B 1.7700(11) . ?
C34B Cl2B 1.7700(11) . ?
C49 C50 1.545(5) . ?
O50 C50 1.258(5) . ?
C50 O51 1.428(5) . ?
O51 C52 1.429(5) . ?
C52 C53 1.538(5) . ?
C40 C41 1.546(5) . ?
C41 O42 1.259(5) . ?
C41 O43 1.424(5) . ?
O43 C44 1.425(5) . ?
C44 C45 1.546(5) . ?
