#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012291.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_2012291
loop_
_publ_author_name
'Bryan, Jeffrey C.'
'Engle, Nancy L.'
'Sachleben, Richard A.'
'Hay, Benjamin P.'
_publ_section_title
;
Tribenzo-18-crown-6 acetonitrile disolvate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1359
_journal_page_last               1360
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C24 H24 O6, 2C2 H3 N'
_chemical_formula_moiety         'C24 H24 O6, 2C2 H3 N'
_chemical_formula_sum            'C28 H30 N2 O6'
_chemical_formula_weight         490.5
_chemical_name_common            Tribenzo-18-crown-6
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                110.16(2)
_cell_angle_beta                 96.60(2)
_cell_angle_gamma                98.27(2)
_cell_formula_units_Z            2
_cell_length_a                   9.109(2)
_cell_length_b                   10.883(3)
_cell_length_c                   13.964(4)
_cell_measurement_temperature    100
_cell_volume                     1265.7(6)
_diffrn_ambient_temperature      100
_exptl_crystal_density_diffrn    1.29
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               2012291
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 .0170(4) .0206(4) .0168(4) .0025(3) -.0012(3) .0071(3)
O2 .0214(4) .0205(4) .0138(4) .0009(3) -.0011(3) .0066(3)
O3 .0162(4) .0235(4) .0231(4) .0021(3) .0018(3) .0120(3)
O4 .0167(4) .0239(4) .0218(4) .0016(3) -.0002(3) .0098(3)
O5 .0220(4) .0218(4) .0153(4) .0004(3) .0005(3) .0060(3)
O6 .0172(4) .0210(4) .0139(4) .0014(3) .0016(3) .0042(3)
C1 .0170(5) .0214(5) .0155(5) .0034(4) .0050(4) .0058(4)
C2 .0174(5) .0203(5) .0153(5) .0018(4) .0048(4) .0063(4)
C3 .0198(5) .0251(6) .0180(5) -.0001(4) .0023(4) .0063(4)
C4 .0249(6) .0223(6) .0257(6) -.0042(5) .0049(5) .0051(5)
C5 .0284(6) .0209(6) .0309(6) .0024(5) .0092(5) .0102(5)
C6 .0224(6) .0235(6) .0234(6) .0054(4) .0062(4) .0102(5)
C7 .0175(5) .0260(6) .0153(5) .0003(4) -.0017(4) .0083(4)
C8 .0153(5) .0271(6) .0187(5) .0033(4) -.0003(4) .0101(4)
C9 .0222(5) .0213(5) .0127(5) .0022(4) .0011(4) .0061(4)
C10 .0223(5) .0208(5) .0110(5) .0014(4) -.0006(4) .0044(4)
C11 .0242(6) .0236(6) .0162(5) -.0027(5) -.0009(4) .0054(4)
C12 .0364(7) .0200(6) .0168(5) -.0013(5) .0009(5) .0063(4)
C13 .0369(7) .0239(6) .0207(6) .0082(5) .0028(5) .0099(5)
C14 .0257(6) .0269(6) .0203(5) .0067(5) .0029(5) .0103(5)
C15 .0165(5) .0281(6) .0199(5) .0028(4) .0036(4) .0088(5)
C16 .0175(5) .0248(6) .0211(5) .0006(4) .0017(4) .0093(5)
C17 .0168(5) .0211(5) .0165(5) .0053(4) -.0005(4) .0043(4)
C18 .0144(5) .0211(5) .0165(5) .0046(4) -.0006(4) .0033(4)
C19 .0200(5) .0296(6) .0169(5) .0056(5) .0018(4) .0030(5)
C20 .0264(6) .0285(6) .0196(6) .0046(5) -.0004(5) -.0032(5)
C21 .0249(6) .0213(6) .0281(6) .0020(5) -.0027(5) -.0004(5)
C22 .0209(5) .0216(6) .0255(6) .0029(4) -.0002(4) .0066(5)
C23 .0178(5) .0275(6) .0142(5) .0056(4) .0029(4) .0084(4)
C24 .0179(5) .0252(6) .0177(5) .0049(4) .0016(4) .0111(4)
N1 .0308(6) .0509(8) .0398(7) .0158(6) .0061(5) .0242(6)
C25 .0253(6) .0378(8) .0277(7) .0113(6) .0025(5) .0122(6)
C26 .0217(6) .0325(6) .0205(6) .0034(5) .0015(4) .0131(5)
N2 .0345(6) .0383(7) .0339(6) .0026(5) .0136(5) .0068(5)
C27 .0334(7) .0337(7) .0310(7) .0088(6) .0150(6) .0128(6)
C28 .0237(6) .0270(6) .0249(6) .0023(5) .0042(5) .0092(5)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
O1 .05609(9) -.11117(8) .38135(6) .0186(2) Uani . . 1.000 O
O2 -.12291(9) -.08200(8) .23342(6) .0192(2) Uani . . 1.000 O
O3 .02536(9) .07881(8) .13621(7) .0203(2) Uani . . 1.000 O
O4 .31311(9) .11543(8) .14322(6) .0210(2) Uani . . 1.000 O
O5 .48959(9) .16230(8) .34147(6) .0206(2) Uani . . 1.000 O
O6 .35578(9) .05222(8) .45557(6) .0183(2) Uani . . 1.000 O
C1 -.04773(12) -.22320(11) .31835(8) .0181(3) Uani . . 1.000 C
C2 -.14416(12) -.20684(11) .23912(8) .0178(3) Uani . . 1.000 C
C3 -.25265(13) -.31475(12) .17173(9) .0220(3) Uani . . 1.000 C
C4 -.26616(15) -.43861(13) .18205(10) .0262(3) Uani . . 1.000 C
C5 -.17243(15) -.45447(13) .25964(10) .0265(3) Uani . . 1.000 C
C6 -.06243(14) -.34697(12) .32804(9) .0224(3) Uani . . 1.000 C
C7 -.18316(13) -.08118(12) .13434(9) .0202(3) Uani . . 1.000 C
C8 -.13442(13) .05471(12) .13071(9) .0203(3) Uani . . 1.000 C
C9 .08811(13) .19306(11) .12325(8) .0192(3) Uani . . 1.000 C
C10 .24568(13) .21391(11) .12786(8) .0190(3) Uani . . 1.000 C
C11 .31871(14) .32500(12) .11254(9) .0230(3) Uani . . 1.000 C
C12 .23673(16) .41543(12) .09300(9) .0256(3) Uani . . 1.000 C
C13 .08313(16) .39590(13) .08990(10) .0267(4) Uani . . 1.000 C
C14 .00829(15) .28463(13) .10523(9) .0238(3) Uani . . 1.000 C
C15 .47462(13) .13953(13) .16578(9) .0216(3) Uani . . 1.000 C
C16 .53751(13) .23140(12) .27620(9) .0214(3) Uani . . 1.000 C
C17 .52053(13) .23507(11) .44631(9) .0190(3) Uani . . 1.000 C
C18 .44695(12) .17534(11) .50758(9) .0185(3) Uani . . 1.000 C
C19 .46831(14) .24354(13) .61395(9) .0237(3) Uani . . 1.000 C
C20 .56407(15) .36840(13) .65968(10) .0286(3) Uani . . 1.000 C
C21 .63902(15) .42513(13) .60021(10) .0282(3) Uani . . 1.000 C
C22 .61674(14) .35873(12) .49279(10) .0237(3) Uani . . 1.000 C
C23 .26779(13) .00082(12) .51737(8) .0195(3) Uani . . 1.000 C
C24 .17051(13) -.13154(12) .45067(9) .0195(3) Uani . . 1.000 C
N1 -.06974(14) .34722(14) .37634(10) .0376(4) Uani . . 1.000 N
C25 .13874(16) .21267(16) .38968(11) .0299(4) Uani . . 1.000 C
C26 .02294(14) .28886(13) .38161(9) .0244(3) Uani . . 1.000 C
N2 .39136(15) -.23808(13) .04374(10) .0372(4) Uani . . 1.000 N
C27 .23452(18) -.15528(16) .18940(12) .0314(4) Uani . . 1.000 C
C28 .32199(14) -.20203(13) .10756(10) .0256(3) Uani . . 1.000 C
H3 -.31800 -.30400 .11830 .0260 Uiso calc R 1.000 H
H4 -.34010 -.51210 .13550 .0310 Uiso calc R 1.000 H
H5 -.18240 -.53880 .26680 .0320 Uiso calc R 1.000 H
H6 .00240 -.35870 .38120 .0270 Uiso calc R 1.000 H
H7A -.29460 -.10460 .12220 .0240 Uiso calc R 1.000 H
H7B -.14700 -.14860 .07910 .0240 Uiso calc R 1.000 H
H8A -.18510 .05870 .06550 .0240 Uiso calc R 1.000 H
H8B -.16210 .12350 .18970 .0240 Uiso calc R 1.000 H
H11 .42470 .33950 .11540 .0280 Uiso calc R 1.000 H
H12 .28700 .49070 .08180 .0310 Uiso calc R 1.000 H
H13 .02800 .45820 .07730 .0320 Uiso calc R 1.000 H
H14 -.09760 .27160 .10330 .0290 Uiso calc R 1.000 H
H15A .51600 .17940 .11820 .0260 Uiso calc R 1.000 H
H15B .50760 .05330 .15300 .0260 Uiso calc R 1.000 H
H16A .64890 .25320 .28710 .0260 Uiso calc R 1.000 H
H16B .49900 .31550 .29220 .0260 Uiso calc R 1.000 H
H19 .41760 .20510 .65570 .0280 Uiso calc R 1.000 H
H20 .57770 .41470 .73250 .0340 Uiso calc R 1.000 H
H21 .70570 .50920 .63220 .0340 Uiso calc R 1.000 H
H22 .66740 .39820 .45160 .0280 Uiso calc R 1.000 H
H23A .20380 .06430 .54940 .0230 Uiso calc R 1.000 H
H23B .33550 -.00970 .57360 .0230 Uiso calc R 1.000 H
H24A .23260 -.19100 .41060 .0230 Uiso calc R 1.000 H
H24B .12330 -.17450 .49460 .0230 Uiso calc R 1.000 H
H25A .202(2) .2162(18) .3421(15) .0450 Uiso . . 1.000 H
H25B .088(2) .118(2) .3723(14) .0450 Uiso . . 1.000 H
H25C .196(2) .2535(18) .4591(15) .0450 Uiso . . 1.000 H
H27A .168(2) -.1038(19) .1701(15) .0470 Uiso . . 1.000 H
H27B .181(2) -.228(2) .1985(15) .0470 Uiso . . 1.000 H
H27C .302(2) -.095(2) .2510(16) .0470 Uiso . . 1.000 H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 . . 1.3757(15) yes
O1 C24 . . 1.4335(15) yes
O2 C2 . . 1.3755(16) yes
O2 C7 . . 1.4321(15) yes
O3 C8 . . 1.4296(15) yes
O3 C9 . . 1.3711(16) yes
O4 C10 . . 1.3746(16) yes
O4 C15 . . 1.4346(15) yes
O5 C16 . . 1.4340(16) yes
O5 C17 . . 1.3754(15) yes
O6 C18 . . 1.3722(15) yes
O6 C23 . . 1.4363(15) yes
N1 C26 . . 1.137(2) yes
N2 C28 . . 1.1434(19) yes
C1 C6 . . 1.3887(19) no
C1 C2 . . 1.4087(16) no
C2 C3 . . 1.3899(17) no
C3 C4 . . 1.394(2) no
C4 C5 . . 1.375(2) no
C5 C6 . . 1.3991(19) no
C7 C8 . . 1.502(2) no
C9 C14 . . 1.3872(19) no
C9 C10 . . 1.4110(18) no
C10 C11 . . 1.3891(19) no
C11 C12 . . 1.397(2) no
C12 C13 . . 1.378(2) no
C13 C14 . . 1.397(2) no
C15 C16 . . 1.5082(17) no
C17 C22 . . 1.3887(19) no
C17 C18 . . 1.4120(18) no
C18 C19 . . 1.3882(17) no
C19 C20 . . 1.396(2) no
C20 C21 . . 1.378(2) no
C21 C22 . . 1.3979(19) no
C23 C24 . . 1.4987(18) no
C3 H3 . . .95 no
C4 H4 . . .95 no
C5 H5 . . .95 no
C6 H6 . . .95 no
C7 H7B . . .99 no
C7 H7A . . .99 no
C8 H8B . . .99 no
C8 H8A . . .99 no
C11 H11 . . .95 no
C12 H12 . . .95 no
C13 H13 . . .95 no
C14 H14 . . .95 no
C15 H15A . . .99 no
C15 H15B . . .99 no
C16 H16B . . .99 no
C16 H16A . . .99 no
C19 H19 . . .95 no
C20 H20 . . .95 no
C21 H21 . . .95 no
C22 H22 . . .95 no
C23 H23A . . .99 no
C23 H23B . . .99 no
C24 H24B . . .99 no
C24 H24A . . .99 no
C25 C26 . . 1.450(2) no
C25 H25B . . 1.00(2) no
C25 H25C . . .964(19) no
C25 H25A . . .935(19) no
C27 C28 . . 1.458(2) no
C27 H27A . . .96(2) no
C27 H27B . . .92(2) no
C27 H27C . . .96(2) no