#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:03:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180370 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/39/7203927.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_7203927
loop_
_publ_author_name
'Edwin Weber'
'Thomas Hens'
'Thomas Brehmer'
'Ingeborg Csöregh'
_publ_section_title
;
 Crystalline inclusion compounds of hosts composed of anthracene,
 ethylene and crowded alcoholic building blocks
;
_journal_issue                   2
_journal_name_full               'J. Chem. Soc., Perkin Trans. 2'
_journal_page_first              235
_journal_page_last               241
_journal_paper_doi               10.1039/a908151h
_journal_year                    2000
_chemical_formula_sum            'C26 H23 O2'
_chemical_formula_weight         367.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.53(2)
_cell_angle_beta                 92.119(15)
_cell_angle_gamma                96.561(15)
_cell_formula_units_Z            2
_cell_length_a                   8.9240(10)
_cell_length_b                   9.1550(10)
_cell_length_c                   11.963(2)
_cell_measurement_temperature    100(2)
_cell_volume                     970.2(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7552
_diffrn_reflns_theta_max         25.79
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.078
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_F_000             390
_refine_diff_density_max         .160
_refine_diff_density_min         -.192
_refine_diff_density_rms         .045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.901
_refine_ls_goodness_of_fit_obs   0.996
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3477
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.901
_refine_ls_restrained_S_obs      0.996
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_obs          0.0358
_refine_ls_shift/esd_max         0.061
_refine_ls_shift/esd_mean        0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s²(Fo²)+( 0.0560P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0915
_refine_ls_wR_factor_obs         0.0823
_reflns_number_observed          2387
_reflns_number_total             3477
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a908151h.txt
_cod_data_source_block           1a.THF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0560P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.0560P)^2^+0.0000P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7203927
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
O1 O 0.47049(12) 0.79789(11) 0.16301(8) 0.0214(3) Uani 1 d . .
H1O H 0.41695(12) 0.84789(11) 0.21990(8) 0.093(9) Uiso 1 d R .
C1 C 0.9658(2) 0.58984(15) 0.41033(12) 0.0187(3) Uani 1 d . .
H1 H 0.9427(2) 0.65088(15) 0.34977(12) 0.019(4) Uiso 1 calc R .
C2 C 0.8618(2) 0.56259(15) 0.49492(12) 0.0170(3) Uani 1 d . .
C3 C 0.8971(2) 0.47088(15) 0.58683(11) 0.0177(3) Uani 1 d . .
C4 C 0.7898(2) 0.4425(2) 0.67278(12) 0.0207(4) Uani 1 d . .
H4 H 0.8111(2) 0.3801(2) 0.73292(12) 0.021(4) Uiso 1 calc R .
C5 C 0.6577(2) 0.5043(2) 0.66901(12) 0.0210(4) Uani 1 d . .
H5 H 0.5885(2) 0.4854(2) 0.72704(12) 0.027(4) Uiso 1 calc R .
C6 C 0.6224(2) 0.5966(2) 0.57944(12) 0.0201(3) Uani 1 d . .
H6 H 0.5306(2) 0.6400(2) 0.57895(12) 0.022(4) Uiso 1 calc R .
C7 C 0.7194(2) 0.62418(15) 0.49304(12) 0.0182(3) Uani 1 d . .
C8 C 0.6793(2) 0.7081(2) 0.39743(12) 0.0184(3) Uani 1 d . .
C9 C 0.6515(2) 0.7704(2) 0.31244(12) 0.0189(3) Uani 1 d . .
C10 C 0.6229(2) 0.8401(2) 0.20259(12) 0.0174(3) Uani 1 d . .
C11 C 0.6559(2) 1.0084(2) 0.21107(12) 0.0177(3) Uani 1 d . .
C12 C 0.6506(2) 1.0908(2) 0.11317(13) 0.0218(4) Uani 1 d . .
H12 H 0.6280(2) 1.0420(2) 0.04311(13) 0.024(4) Uiso 1 calc R .
C13 C 0.6782(2) 1.2433(2) 0.11776(13) 0.0249(4) Uani 1 d . .
H13 H 0.6740(2) 1.2981(2) 0.05088(13) 0.033(5) Uiso 1 calc R .
C14 C 0.7118(2) 1.3163(2) 0.21978(14) 0.0270(4) Uani 1 d . .
H14 H 0.7308(2) 1.4205(2) 0.22262(14) 0.030(5) Uiso 1 calc R .
C15 C 0.7173(2) 1.2359(2) 0.31726(14) 0.0264(4) Uani 1 d . .
H15 H 0.7405(2) 1.2850(2) 0.38715(14) 0.027(4) Uiso 1 calc R .
C16 C 0.6885(2) 1.0828(2) 0.31241(12) 0.0222(4) Uani 1 d . .
H16 H 0.6913(2) 1.0285(2) 0.37958(12) 0.023(4) Uiso 1 calc R .
C17 C 0.7262(2) 0.7740(2) 0.11957(12) 0.0184(3) Uani 1 d . .
C18 C 0.8808(2) 0.8176(2) 0.12456(13) 0.0261(4) Uani 1 d . .
H18 H 0.9218(2) 0.8895(2) 0.17844(13) 0.028(5) Uiso 1 calc R .
C19 C 0.9764(2) 0.7576(2) 0.05178(14) 0.0302(4) Uani 1 d . .
H19 H 1.0818(2) 0.7884(2) 0.05629(14) 0.043(5) Uiso 1 calc R .
C20 C 0.9174(2) 0.6527(2) -0.02726(13) 0.0267(4) Uani 1 d . .
H20 H 0.9817(2) 0.6128(2) -0.07808(13) 0.028(4) Uiso 1 calc R .
C21 C 0.7640(2) 0.6066(2) -0.03151(12) 0.0269(4) Uani 1 d . .
H21 H 0.7236(2) 0.5335(2) -0.08468(12) 0.039(5) Uiso 1 calc R .
C22 C 0.6678(2) 0.6665(2) 0.04166(12) 0.0219(4) Uani 1 d . .
H22 H 0.5628(2) 0.6338(2) 0.03820(12) 0.027(4) Uiso 1 calc R .
O1T O 0.25725(13) 0.94663(11) 0.25511(9) 0.0276(3) Uani 1 d . .
C1T C 0.2318(2) 1.0842(2) 0.20308(14) 0.0287(4) Uani 1 d . .
H1TA H 0.2015(2) 1.0681(2) 0.12309(14) 0.038(5) Uiso 1 calc R .
H1TB H 0.3247(2) 1.1547(2) 0.20871(14) 0.041(5) Uiso 1 calc R .
C2T C 0.1046(2) 1.1430(2) 0.26722(13) 0.0240(4) Uani 1 d . .
H2TA H 0.0082(2) 1.1299(2) 0.22261(13) 0.041(5) Uiso 1 calc R .
H2TB H 0.1300(2) 1.2486(2) 0.28633(13) 0.035(5) Uiso 1 calc R .
C3T C 0.0942(2) 1.0492(2) 0.37373(13) 0.0272(4) Uani 1 d . .
H3TA H 0.0946(2) 1.1120(2) 0.44158(13) 0.034(5) Uiso 1 calc R .
H3TB H 0.0017(2) 0.9783(2) 0.37088(13) 0.027(4) Uiso 1 calc R .
C4T C 0.2353(2) 0.9701(2) 0.37218(13) 0.0291(4) Uani 1 d . .
H4TA H 0.3231(2) 1.0315(2) 0.40765(13) 0.028(4) Uiso 1 calc R .
H4TB H 0.2198(2) 0.8755(2) 0.41180(13) 0.029(4) Uiso 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 O1 H1O 99.43(7) . . ?
C3 C1 C2 121.49(13) 2_766 . ?
C3 C1 H1 119.26(8) 2_766 . ?
C2 C1 H1 119.26(9) . . ?
C1 C2 C3 119.26(14) . . ?
C1 C2 C7 122.16(13) . . ?
C3 C2 C7 118.58(12) . . ?
C1 C3 C2 119.25(13) 2_766 . ?
C1 C3 C4 121.71(13) 2_766 . ?
C2 C3 C4 119.04(14) . . ?
C5 C4 C3 120.70(13) . . ?
C5 C4 H4 119.65(8) . . ?
C3 C4 H4 119.65(9) . . ?
C4 C5 C6 120.77(13) . . ?
C4 C5 H5 119.61(8) . . ?
C6 C5 H5 119.61(9) . . ?
C7 C6 C5 120.94(14) . . ?
C7 C6 H6 119.53(9) . . ?
C5 C6 H6 119.53(9) . . ?
C6 C7 C8 121.33(14) . . ?
C6 C7 C2 119.93(13) . . ?
C8 C7 C2 118.68(12) . . ?
C9 C8 C7 174.68(15) . . ?
C8 C9 C10 175.90(15) . . ?
O1 C10 C9 110.17(11) . . ?
O1 C10 C11 110.59(11) . . ?
C9 C10 C11 111.27(12) . . ?
O1 C10 C17 106.89(12) . . ?
C9 C10 C17 105.95(11) . . ?
C11 C10 C17 111.80(11) . . ?
C16 C11 C12 118.48(13) . . ?
C16 C11 C10 122.61(12) . . ?
C12 C11 C10 118.90(13) . . ?
C13 C12 C11 120.50(15) . . ?
C13 C12 H12 119.75(9) . . ?
C11 C12 H12 119.75(9) . . ?
C12 C13 C14 120.39(14) . . ?
C12 C13 H13 119.81(9) . . ?
C14 C13 H13 119.81(9) . . ?
C15 C14 C13 119.64(14) . . ?
C15 C14 H14 120.18(10) . . ?
C13 C14 H14 120.18(9) . . ?
C14 C15 C16 119.8(2) . . ?
C14 C15 H15 120.09(10) . . ?
C16 C15 H15 120.09(9) . . ?
C11 C16 C15 121.18(14) . . ?
C11 C16 H16 119.41(8) . . ?
C15 C16 H16 119.41(9) . . ?
C22 C17 C18 118.90(13) . . ?
C22 C17 C10 120.96(14) . . ?
C18 C17 C10 120.09(13) . . ?
C19 C18 C17 121.1(2) . . ?
C19 C18 H18 119.47(11) . . ?
C17 C18 H18 119.47(9) . . ?
C18 C19 C20 119.9(2) . . ?
C18 C19 H19 120.06(11) . . ?
C20 C19 H19 120.06(10) . . ?
C21 C20 C19 119.48(14) . . ?
C21 C20 H20 120.26(9) . . ?
C19 C20 H20 120.26(10) . . ?
C20 C21 C22 120.7(2) . . ?
C20 C21 H21 119.64(9) . . ?
C22 C21 H21 119.64(10) . . ?
C17 C22 C21 119.9(2) . . ?
C17 C22 H22 120.04(9) . . ?
C21 C22 H22 120.04(10) . . ?
C4T O1T C1T 104.75(11) . . ?
O1T C1T C2T 105.91(11) . . ?
O1T C1T H1TA 110.55(8) . . ?
C2T C1T H1TA 110.55(10) . . ?
O1T C1T H1TB 110.55(9) . . ?
C2T C1T H1TB 110.55(9) . . ?
H1TA C1T H1TB 108.7 . . ?
C1T C2T C3T 103.90(12) . . ?
C1T C2T H2TA 110.98(10) . . ?
C3T C2T H2TA 110.98(9) . . ?
C1T C2T H2TB 110.98(9) . . ?
C3T C2T H2TB 110.98(9) . . ?
H2TA C2T H2TB 109.0 . . ?
C4T C3T C2T 103.46(12) . . ?
C4T C3T H3TA 111.07(9) . . ?
C2T C3T H3TA 111.07(8) . . ?
C4T C3T H3TB 111.07(9) . . ?
C2T C3T H3TB 111.07(9) . . ?
H3TA C3T H3TB 109.0 . . ?
O1T C4T C3T 104.05(13) . . ?
O1T C4T H4TA 110.95(9) . . ?
C3T C4T H4TA 110.95(9) . . ?
O1T C4T H4TB 110.95(8) . . ?
C3T C4T H4TB 110.95(8) . . ?
H4TA C4T H4TB 109.0 . . ?
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 C10 1.433(2) . ?
O1 H1O 0.98 . ?
C1 C3 1.400(2) 2_766 ?
C1 C2 1.403(2) . ?
C1 H1 0.95 . ?
C2 C3 1.437(2) . ?
C2 C7 1.447(2) . ?
C3 C1 1.400(2) 2_766 ?
C3 C4 1.436(2) . ?
C4 C5 1.365(2) . ?
C4 H4 0.95 . ?
C5 C6 1.419(2) . ?
C5 H5 0.95 . ?
C6 C7 1.380(2) . ?
C6 H6 0.95 . ?
C7 C8 1.441(2) . ?
C8 C9 1.202(2) . ?
C9 C10 1.492(2) . ?
C10 C11 1.537(2) . ?
C10 C17 1.545(2) . ?
C11 C16 1.390(2) . ?
C11 C12 1.401(2) . ?
C12 C13 1.390(2) . ?
C12 H12 0.95 . ?
C13 C14 1.392(2) . ?
C13 H13 0.95 . ?
C14 C15 1.387(2) . ?
C14 H14 0.95 . ?
C15 C16 1.397(2) . ?
C15 H15 0.95 . ?
C16 H16 0.95 . ?
C17 C22 1.393(2) . ?
C17 C18 1.390(2) . ?
C18 C19 1.393(2) . ?
C18 H18 0.95 . ?
C19 C20 1.387(3) . ?
C19 H19 0.95 . ?
C20 C21 1.385(2) . ?
C20 H20 0.95 . ?
C21 C22 1.399(2) . ?
C21 H21 0.95 . ?
C22 H22 0.95 . ?
O1T C4T 1.439(2) . ?
O1T C1T 1.447(2) . ?
C1T C2T 1.538(2) . ?
C1T H1TA 0.99 . ?
C1T H1TB 0.99 . ?
C2T C3T 1.543(2) . ?
C2T H2TA 0.99 . ?
C2T H2TB 0.99 . ?
C3T C4T 1.523(2) . ?
C3T H3TA 0.99 . ?
C3T H3TB 0.99 . ?
C4T H4TA 0.99 . ?
C4T H4TB 0.99 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C1 C2 C3 0.3(2) 2_766 . . . ?
C3 C1 C2 C7 -179.82(14) 2_766 . . . ?
C1 C2 C3 C1 -0.3(2) . . . 2_766 ?
C7 C2 C3 C1 179.82(14) . . . 2_766 ?
C1 C2 C3 C4 -179.59(14) . . . . ?
C7 C2 C3 C4 0.5(2) . . . . ?
C1 C3 C4 C5 179.20(15) 2_766 . . . ?
C2 C3 C4 C5 -1.5(2) . . . . ?
C3 C4 C5 C6 0.8(2) . . . . ?
C4 C5 C6 C7 1.1(2) . . . . ?
C5 C6 C7 C8 175.06(15) . . . . ?
C5 C6 C7 C2 -2.1(2) . . . . ?
C1 C2 C7 C6 -178.64(14) . . . . ?
C3 C2 C7 C6 1.2(2) . . . . ?
C1 C2 C7 C8 4.2(2) . . . . ?
C3 C2 C7 C8 -175.97(13) . . . . ?
C6 C7 C8 C9 -141.5(18) . . . . ?
C2 C7 C8 C9 35.7(19) . . . . ?
C7 C8 C9 C10 -2.6(39) . . . . ?
C8 C9 C10 O1 103.9(23) . . . . ?
C8 C9 C10 C11 -133.1(23) . . . . ?
C8 C9 C10 C17 -11.4(24) . . . . ?
O1 C10 C11 C16 115.0(2) . . . . ?
C9 C10 C11 C16 -7.8(2) . . . . ?
C17 C10 C11 C16 -126.0(2) . . . . ?
O1 C10 C11 C12 -63.9(2) . . . . ?
C9 C10 C11 C12 173.30(13) . . . . ?
C17 C10 C11 C12 55.1(2) . . . . ?
C16 C11 C12 C13 0.3(2) . . . . ?
C10 C11 C12 C13 179.29(14) . . . . ?
C11 C12 C13 C14 0.2(2) . . . . ?
C12 C13 C14 C15 -0.2(3) . . . . ?
C13 C14 C15 C16 -0.2(2) . . . . ?
C12 C11 C16 C15 -0.7(2) . . . . ?
C10 C11 C16 C15 -179.69(14) . . . . ?
C14 C15 C16 C11 0.7(2) . . . . ?
O1 C10 C17 C22 -13.9(2) . . . . ?
C9 C10 C17 C22 103.6(2) . . . . ?
C11 C10 C17 C22 -135.00(14) . . . . ?
O1 C10 C17 C18 168.58(12) . . . . ?
C9 C10 C17 C18 -73.9(2) . . . . ?
C11 C10 C17 C18 47.4(2) . . . . ?
C22 C17 C18 C19 1.3(2) . . . . ?
C10 C17 C18 C19 178.88(14) . . . . ?
C17 C18 C19 C20 0.1(2) . . . . ?
C18 C19 C20 C21 -1.3(2) . . . . ?
C19 C20 C21 C22 1.1(2) . . . . ?
C18 C17 C22 C21 -1.4(2) . . . . ?
C10 C17 C22 C21 -178.99(13) . . . . ?
C20 C21 C22 C17 0.2(2) . . . . ?
C4T O1T C1T C2T -36.1(2) . . . . ?
O1T C1T C2T C3T 14.2(2) . . . . ?
C1T C2T C3T C4T 11.4(2) . . . . ?
C1T O1T C4T C3T 43.6(2) . . . . ?
C2T C3T C4T O1T -33.4(2) . . . . ?
