#------------------------------------------------------------------------------
#$Date: 2018-08-09 16:09:44 +0300 (Thu, 09 Aug 2018) $
#$Revision: 209504 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/39/7203928.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_7203928
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            'C50 H42 O4'
_chemical_formula_weight         706.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.162(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.5927(3)
_cell_length_b                   12.8758(5)
_cell_length_c                   14.0251(4)
_cell_measurement_temperature    291(2)
_cell_volume                     2020.59(11)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuKa
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3302
_diffrn_reflns_theta_max         64.99
_diffrn_reflns_theta_min         4.42
_exptl_absorpt_coefficient_mu    0.568
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_F_000             748
_refine_diff_density_max         .471
_refine_diff_density_min         -.382
_refine_diff_density_rms         .042
_refine_ls_extinction_coef       0.0190(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²l³/sin(2q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.059
_refine_ls_goodness_of_fit_obs   1.156
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.169
_refine_ls_restrained_S_obs      1.156
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_obs          0.0583
_refine_ls_shift/esd_max         -0.089
_refine_ls_shift/esd_mean        0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s²(Fo²)+( 0.0947P)²+0.5215P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1919
_refine_ls_wR_factor_obs         0.1590
_reflns_number_observed          2366
_reflns_number_total             3302
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a908151h.txt
_cod_data_source_block           1a.acetone
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-08-09

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0947P)^2^+0.5215P] 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^)+( 0.0947P)^2^+0.5215P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7203928
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 '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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
O1 O 0.1982(2) -0.15152(13) 0.59939(13) 0.0618(5) Uani 1 d . .
H1O H 0.1716(2) -0.19959(13) 0.55543(13) 0.097(11) Uiso 1 d R .
C1 C 0.5891(2) -0.5673(2) 0.4869(2) 0.0485(6) Uani 1 d . .
H1 H 0.6485(2) -0.6122(2) 0.4784(2) 0.068(8) Uiso 1 calc R .
C2 C 0.4743(2) -0.6056(2) 0.4770(2) 0.0451(5) Uani 1 d . .
C3 C 0.6174(2) -0.4629(2) 0.5095(2) 0.0474(6) Uani 1 d . .
C4 C 0.7342(2) -0.4231(2) 0.5208(2) 0.0586(7) Uani 1 d . .
H4 H 0.7941(2) -0.4670(2) 0.5115(2) 0.079(9) Uiso 1 calc R .
C5 C 0.7602(2) -0.3221(2) 0.5449(2) 0.0664(7) Uani 1 d . .
H5 H 0.8375(2) -0.2977(2) 0.5524(2) 0.081(9) Uiso 1 calc R .
C6 C 0.6706(2) -0.2538(2) 0.5588(2) 0.0622(7) Uani 1 d . .
H6 H 0.6900(2) -0.1851(2) 0.5763(2) 0.078(9) Uiso 1 calc R .
C7 C 0.5566(2) -0.2872(2) 0.5469(2) 0.0495(6) Uani 1 d . .
C8 C 0.4635(2) -0.2167(2) 0.5561(2) 0.0519(6) Uani 1 d . .
C9 C 0.3848(2) -0.1595(2) 0.5606(2) 0.0517(6) Uani 1 d . .
C10 C 0.2830(2) -0.0921(2) 0.5647(2) 0.0462(6) Uani 1 d . .
C11 C 0.2229(2) -0.0464(2) 0.4630(2) 0.0454(5) Uani 1 d . .
C12 C 0.1293(2) 0.0232(2) 0.4542(2) 0.0580(7) Uani 1 d . .
H12 H 0.1072(2) 0.0441(2) 0.5104(2) 0.075(8) Uiso 1 calc R .
C13 C 0.0687(3) 0.0616(2) 0.3631(2) 0.0695(8) Uani 1 d . .
H13 H 0.0054(3) 0.1074(2) 0.3583(2) 0.142(15) Uiso 1 calc R .
C14 C 0.1013(3) 0.0327(3) 0.2794(2) 0.0780(9) Uani 1 d . .
H14 H 0.0608(3) 0.0591(3) 0.2181(2) 0.094(10) Uiso 1 calc R .
C15 C 0.1938(3) -0.0352(3) 0.2874(2) 0.0842(9) Uani 1 d . .
H15 H 0.2165(3) -0.0552(3) 0.2312(2) 0.107(12) Uiso 1 calc R .
C16 C 0.2539(3) -0.0745(2) 0.3785(2) 0.0651(7) Uani 1 d . .
H16 H 0.3166(3) -0.1209(2) 0.3828(2) 0.108(12) Uiso 1 calc R .
C17 C 0.3273(2) -0.0057(2) 0.6408(2) 0.0486(6) Uani 1 d . .
C18 C 0.4137(2) 0.0622(2) 0.6284(2) 0.0625(7) Uani 1 d . .
H18 H 0.4456(2) 0.0544(2) 0.5745(2) 0.067(8) Uiso 1 calc R .
C19 C 0.4539(3) 0.1416(2) 0.6949(3) 0.0799(9) Uani 1 d . .
H19 H 0.5113(3) 0.1879(2) 0.6850(3) 0.094(11) Uiso 1 calc R .
C20 C 0.4090(3) 0.1523(3) 0.7756(3) 0.0883(10) Uani 1 d . .
H20 H 0.4367(3) 0.2049(3) 0.8212(3) 0.105(11) Uiso 1 calc R .
C21 C 0.3236(3) 0.0852(3) 0.7884(3) 0.0985(12) Uani 1 d . .
H21 H 0.2927(3) 0.0927(3) 0.8428(3) 0.123(13) Uiso 1 calc R .
C22 C 0.2820(3) 0.0059(2) 0.7213(2) 0.0770(9) Uani 1 d . .
H22 H 0.2235(3) -0.0394(2) 0.7309(2) 0.093(11) Uiso 1 calc R .
O1A O 0.1065(3) -0.3094(2) 0.4675(2) 0.1354(12) Uani 1 d . .
C1A C 0.0560(4) -0.3090(3) 0.3795(3) 0.1036(12) Uani 1 d . .
C2A C 0.1090(6) -0.3575(5) 0.3083(4) 0.140(2) Uani 1 d . .
H2AA H 0.1882(16) -0.3809(31) 0.3408(7) 0.176(22) Uiso 1 calc R .
H2AB H 0.1130(35) -0.3082(11) 0.2579(18) 0.231(33) Uiso 1 calc R .
H2AC H 0.0611(22) -0.4158(21) 0.2787(23) 0.272(43) Uiso 1 calc R .
C3A C -0.0458(6) -0.2411(5) 0.3405(5) 0.143(2) Uani 1 d . .
H3AA H -0.0613(25) -0.2007(24) 0.3933(7) 0.281(40) Uiso 1 calc R .
H3AB H -0.1148(10) -0.2824(5) 0.3107(28) 0.167(23) Uiso 1 calc R .
H3AC H -0.0284(15) -0.1956(22) 0.2919(23) 0.232(34) 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 .0181 .0091 '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 .0492 .0322 '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 106.72(11) . . ?
C2 C1 C3 121.6(2) . . ?
C2 C1 H1 119.18(12) . . ?
C3 C1 H1 119.18(13) . . ?
C1 C2 C3 119.5(2) . 3_646 ?
C1 C2 C7 122.4(2) . 3_646 ?
C3 C2 C7 118.2(2) 3_646 3_646 ?
C1 C3 C4 122.2(2) . . ?
C1 C3 C2 118.9(2) . 3_646 ?
C4 C3 C2 118.9(2) . 3_646 ?
C5 C4 C3 121.1(2) . . ?
C5 C4 H4 119.4(2) . . ?
C3 C4 H4 119.44(13) . . ?
C4 C5 C6 120.5(2) . . ?
C4 C5 H5 119.8(2) . . ?
C6 C5 H5 119.75(15) . . ?
C7 C6 C5 120.9(2) . . ?
C7 C6 H6 119.56(14) . . ?
C5 C6 H6 119.56(15) . . ?
C6 C7 C8 121.1(2) . . ?
C6 C7 C2 120.4(2) . 3_646 ?
C8 C7 C2 118.5(2) . 3_646 ?
C9 C8 C7 177.8(3) . . ?
C8 C9 C10 177.5(3) . . ?
O1 C10 C9 109.0(2) . . ?
O1 C10 C11 109.7(2) . . ?
C9 C10 C11 111.2(2) . . ?
O1 C10 C17 106.6(2) . . ?
C9 C10 C17 109.2(2) . . ?
C11 C10 C17 110.9(2) . . ?
C16 C11 C12 117.9(2) . . ?
C16 C11 C10 123.0(2) . . ?
C12 C11 C10 119.0(2) . . ?
C13 C12 C11 120.8(2) . . ?
C13 C12 H12 119.6(2) . . ?
C11 C12 H12 119.61(15) . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8(2) . . ?
C12 C13 H13 119.8(2) . . ?
C15 C14 C13 119.3(3) . . ?
C15 C14 H14 120.4(2) . . ?
C13 C14 H14 120.4(2) . . ?
C14 C15 C16 120.4(3) . . ?
C14 C15 H15 119.8(2) . . ?
C16 C15 H15 119.8(2) . . ?
C11 C16 C15 121.2(3) . . ?
C11 C16 H16 119.38(15) . . ?
C15 C16 H16 119.4(2) . . ?
C22 C17 C18 119.0(2) . . ?
C22 C17 C10 121.4(2) . . ?
C18 C17 C10 119.7(2) . . ?
C17 C18 C19 120.9(3) . . ?
C17 C18 H18 119.54(14) . . ?
C19 C18 H18 119.5(2) . . ?
C20 C19 C18 119.9(3) . . ?
C20 C19 H19 120.1(2) . . ?
C18 C19 H19 120.1(2) . . ?
C21 C20 C19 119.5(3) . . ?
C21 C20 H20 120.3(2) . . ?
C19 C20 H20 120.3(2) . . ?
C20 C21 C22 120.9(3) . . ?
C20 C21 H21 119.5(2) . . ?
C22 C21 H21 119.5(2) . . ?
C17 C22 C21 119.8(3) . . ?
C17 C22 H22 120.1(2) . . ?
C21 C22 H22 120.1(2) . . ?
O1A C1A C2A 121.3(5) . . ?
O1A C1A C3A 120.7(4) . . ?
C2A C1A C3A 116.7(4) . . ?
C1A C2A H2AA 109.5(3) . . ?
C1A C2A H2AB 109.5(3) . . ?
H2AA C2A H2AB 109.5 . . ?
C1A C2A H2AC 109.5(3) . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C1A C3A H3AA 109.5(3) . . ?
C1A C3A H3AB 109.5(3) . . ?
H3AA C3A H3AB 109.5 . . ?
C1A C3A H3AC 109.5(3) . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
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 1.428(3) . ?
O1 H1O 0.87 . ?
C1 C2 1.391(3) . ?
C1 C3 1.401(3) . ?
C1 H1 0.93 . ?
C2 C3 1.432(3) 3_646 ?
C2 C7 1.443(3) 3_646 ?
C3 C4 1.417(3) . ?
C3 C2 1.432(3) 3_646 ?
C4 C5 1.358(4) . ?
C4 H4 0.93 . ?
C5 C6 1.412(4) . ?
C5 H5 0.93 . ?
C6 C7 1.358(3) . ?
C6 H6 0.93 . ?
C7 C8 1.442(3) . ?
C7 C2 1.443(3) 3_646 ?
C8 C9 1.187(3) . ?
C9 C10 1.478(3) . ?
C10 C11 1.532(3) . ?
C10 C17 1.534(3) . ?
C11 C16 1.373(3) . ?
C11 C12 1.388(3) . ?
C12 C13 1.378(4) . ?
C12 H12 0.93 . ?
C13 C14 1.375(4) . ?
C13 H13 0.93 . ?
C14 C15 1.366(4) . ?
C14 H14 0.93 . ?
C15 C16 1.382(4) . ?
C15 H15 0.93 . ?
C16 H16 0.93 . ?
C17 C22 1.372(3) . ?
C17 C18 1.374(3) . ?
C18 C19 1.381(4) . ?
C18 H18 0.93 . ?
C19 C20 1.370(4) . ?
C19 H19 0.93 . ?
C20 C21 1.360(5) . ?
C20 H20 0.93 . ?
C21 C22 1.388(4) . ?
C21 H21 0.93 . ?
C22 H22 0.93 . ?
O1A C1A 1.220(4) . ?
C1A C2A 1.445(6) . ?
C1A C3A 1.455(6) . ?
C2A H2AA 0.96 . ?
C2A H2AB 0.96 . ?
C2A H2AC 0.96 . ?
C3A H3AA 0.96 . ?
C3A H3AB 0.96 . ?
C3A H3AC 0.96 . ?
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(4) . . . 3_646 ?
C3 C1 C2 C7 179.5(2) . . . 3_646 ?
C2 C1 C3 C4 179.3(2) . . . . ?
C2 C1 C3 C2 0.3(4) . . . 3_646 ?
C1 C3 C4 C5 -178.4(3) . . . . ?
C2 C3 C4 C5 0.6(4) 3_646 . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C4 C5 C6 C7 -1.0(4) . . . . ?
C5 C6 C7 C8 -176.9(2) . . . . ?
C5 C6 C7 C2 2.1(4) . . . 3_646 ?
C6 C7 C8 C9 121.5(63) . . . . ?
C2 C7 C8 C9 -57.5(65) 3_646 . . . ?
C7 C8 C9 C10 52.8(102) . . . . ?
C8 C9 C10 O1 36.4(57) . . . . ?
C8 C9 C10 C11 -84.7(56) . . . . ?
C8 C9 C10 C17 152.6(55) . . . . ?
O1 C10 C11 C16 -114.5(2) . . . . ?
C9 C10 C11 C16 6.2(3) . . . . ?
C17 C10 C11 C16 127.9(2) . . . . ?
O1 C10 C11 C12 62.5(3) . . . . ?
C9 C10 C11 C12 -176.7(2) . . . . ?
C17 C10 C11 C12 -55.0(3) . . . . ?
C16 C11 C12 C13 0.8(4) . . . . ?
C10 C11 C12 C13 -176.4(2) . . . . ?
C11 C12 C13 C14 -1.0(4) . . . . ?
C12 C13 C14 C15 0.5(5) . . . . ?
C13 C14 C15 C16 0.1(5) . . . . ?
C12 C11 C16 C15 -0.2(4) . . . . ?
C10 C11 C16 C15 176.9(3) . . . . ?
C14 C15 C16 C11 -0.2(5) . . . . ?
O1 C10 C17 C22 -2.5(3) . . . . ?
C9 C10 C17 C22 -120.2(3) . . . . ?
C11 C10 C17 C22 116.9(3) . . . . ?
O1 C10 C17 C18 177.7(2) . . . . ?
C9 C10 C17 C18 60.0(3) . . . . ?
C11 C10 C17 C18 -62.9(3) . . . . ?
C22 C17 C18 C19 -0.8(4) . . . . ?
C10 C17 C18 C19 179.0(3) . . . . ?
C17 C18 C19 C20 1.3(5) . . . . ?
C18 C19 C20 C21 -1.1(6) . . . . ?
C19 C20 C21 C22 0.5(6) . . . . ?
C18 C17 C22 C21 0.1(5) . . . . ?
C10 C17 C22 C21 -179.7(3) . . . . ?
C20 C21 C22 C17 0.0(6) . . . . ?
