#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/21/2222150.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2222150
loop_
_publ_author_name
'Abbas, Asghar'
'Khawar Rauf, M.'
'Bolte, Michael'
'Hasan, Aurangzeb'
_publ_section_title
;
 (E)-3-[4-(Pentyloxy)phenyl]-1-phenylprop-2-en-1-one
;
_journal_coeditor_code           SU2111
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1280
_journal_paper_doi               10.1107/S1600536809016754
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C20 H22 O2'
_chemical_formula_sum            'C20 H22 O2'
_chemical_formula_weight         294.38
_chemical_name_systematic
;
(E)-3-[4-(pentyloxy)phenyl]-1-phenylprop-2-en-1-one
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.974(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.4881(4)
_cell_length_b                   21.3067(11)
_cell_length_c                   20.8328(11)
_cell_measurement_reflns_used    10828
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      2.2
_cell_volume                     3315.8(3)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_sigmaI/netI    0.0763
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25934
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.185
_refine_ls_extinction_coef       0.0076(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.817
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5819
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.817
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0461P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0902
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                3319
_reflns_number_total             5819
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            su2111.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222150
_cod_database_fobs_code          2222150
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.3753(2) 0.28357(6) 0.50789(6) 0.0563(4) Uani d . 1 . .
O O2 0.36921(18) 0.62946(6) 0.31330(6) 0.0438(3) Uani d . 1 . .
C C1 0.4030(2) 0.27970(9) 0.45038(8) 0.0374(4) Uani d . 1 . .
C C2 0.4045(2) 0.33580(9) 0.40938(8) 0.0377(4) Uani d . 1 . .
H H2 0.4199 0.3314 0.3647 0.045 Uiso calc R 1 . .
C C3 0.3843(2) 0.39303(9) 0.43424(9) 0.0391(4) Uani d . 1 . .
H H3 0.3695 0.3943 0.4791 0.047 Uiso calc R 1 . .
C C4 0.3530(3) 0.68540(8) 0.35105(8) 0.0404(5) Uani d . 1 . .
H H4A 0.4567 0.6891 0.3830 0.049 Uiso calc R 1 . .
H H4B 0.2425 0.6836 0.3745 0.049 Uiso calc R 1 . .
C C5 0.3465(3) 0.74114(9) 0.30660(8) 0.0410(5) Uani d . 1 . .
H H5A 0.2375 0.7387 0.2769 0.049 Uiso calc R 1 . .
H H5B 0.4519 0.7403 0.2804 0.049 Uiso calc R 1 . .
C C6 0.3451(3) 0.80230(9) 0.34415(8) 0.0407(5) Uani d . 1 . .
H H6A 0.2424 0.8018 0.3716 0.049 Uiso calc R 1 . .
H H6B 0.4558 0.8048 0.3729 0.049 Uiso calc R 1 . .
C C7 0.3323(3) 0.86063(9) 0.30226(9) 0.0485(5) Uani d . 1 . .
H H7A 0.4293 0.8596 0.2723 0.058 Uiso calc R 1 . .
H H7B 0.2168 0.8600 0.2761 0.058 Uiso calc R 1 . .
C C8 0.3457(3) 0.92128(10) 0.34037(12) 0.0625(6) Uani d . 1 . .
H H8A 0.3372 0.9570 0.3107 0.094 Uiso calc R 1 . .
H H8B 0.4608 0.9227 0.3658 0.094 Uiso calc R 1 . .
H H8C 0.2480 0.9233 0.3692 0.094 Uiso calc R 1 . .
C C11 0.4342(2) 0.21639(9) 0.42220(8) 0.0344(4) Uani d . 1 . .
C C12 0.4295(2) 0.20512(9) 0.35622(8) 0.0400(4) Uani d . 1 . .
H H12 0.4078 0.2388 0.3269 0.048 Uiso calc R 1 . .
C C13 0.4562(3) 0.14507(9) 0.33307(9) 0.0481(5) Uani d . 1 . .
H H13 0.4541 0.1379 0.2880 0.058 Uiso calc R 1 . .
C C14 0.4859(3) 0.09584(10) 0.37528(10) 0.0527(5) Uani d . 1 . .
H H14 0.5021 0.0546 0.3593 0.063 Uiso calc R 1 . .
C C15 0.4920(3) 0.10636(10) 0.44094(10) 0.0544(6) Uani d . 1 . .
H H15 0.5140 0.0725 0.4701 0.065 Uiso calc R 1 . .
C C16 0.4661(3) 0.16618(9) 0.46385(9) 0.0463(5) Uani d . 1 . .
H H16 0.4701 0.1731 0.5090 0.056 Uiso calc R 1 . .
C C21 0.3818(2) 0.45381(9) 0.40194(8) 0.0366(4) Uani d . 1 . .
C C22 0.4064(2) 0.46178(9) 0.33614(8) 0.0419(5) Uani d . 1 . .
H H22 0.4264 0.4261 0.3103 0.050 Uiso calc R 1 . .
C C23 0.4021(3) 0.52028(9) 0.30860(9) 0.0438(5) Uani d . 1 . .
H H23 0.4190 0.5246 0.2640 0.053 Uiso calc R 1 . .
C C24 0.3730(2) 0.57350(9) 0.34540(8) 0.0373(4) Uani d . 1 . .
C C25 0.3491(3) 0.56698(9) 0.41056(8) 0.0422(5) Uani d . 1 . .
H H25 0.3308 0.6029 0.4363 0.051 Uiso calc R 1 . .
C C26 0.3522(3) 0.50777(9) 0.43742(9) 0.0431(5) Uani d . 1 . .
H H26 0.3334 0.5036 0.4818 0.052 Uiso calc R 1 . .
O O1A 0.8034(2) 0.81245(6) 0.24815(6) 0.0549(4) Uani d . 1 . .
O O2A 0.90510(18) 0.45190(6) 0.41506(5) 0.0432(3) Uani d . 1 . .
C C1A 0.8272(2) 0.80873(9) 0.30728(8) 0.0386(4) Uani d . 1 . .
C C2A 0.8414(2) 0.74769(9) 0.33972(8) 0.0383(4) Uani d . 1 . .
H H2A 0.8414 0.7464 0.3853 0.046 Uiso calc R 1 . .
C C3A 0.8545(2) 0.69393(9) 0.30771(8) 0.0386(4) Uani d . 1 . .
H H3A 0.8536 0.6969 0.2622 0.046 Uiso calc R 1 . .
C C4A 0.9039(3) 0.39658(8) 0.37602(8) 0.0407(4) Uani d . 1 . .
H H4A1 1.0081 0.3967 0.3493 0.049 Uiso calc R 1 . .
H H4A2 0.7933 0.3951 0.3471 0.049 Uiso calc R 1 . .
C C5A 0.9124(3) 0.34046(9) 0.42018(9) 0.0422(5) Uani d . 1 . .
H H5A1 0.8057 0.3402 0.4457 0.051 Uiso calc R 1 . .
H H5A2 1.0198 0.3438 0.4505 0.051 Uiso calc R 1 . .
C C6A 0.9201(3) 0.27920(8) 0.38292(9) 0.0448(5) Uani d . 1 . .
H H6A1 0.8104 0.2755 0.3538 0.054 Uiso calc R 1 . .
H H6A2 1.0237 0.2806 0.3559 0.054 Uiso calc R 1 . .
C C7A 0.9362(3) 0.22144(10) 0.42529(11) 0.0575(6) Uani d . 1 . .
H H7A1 0.8292 0.2185 0.4505 0.069 Uiso calc R 1 . .
H H7A2 1.0424 0.2259 0.4560 0.069 Uiso calc R 1 . .
C C8A 0.9535(3) 0.16114(10) 0.38681(14) 0.0798(8) Uani d . 1 . .
H H8A1 0.9630 0.1253 0.4163 0.120 Uiso calc R 1 . .
H H8A2 1.0609 0.1633 0.3626 0.120 Uiso calc R 1 . .
H H8A3 0.8477 0.1561 0.3568 0.120 Uiso calc R 1 . .
C C11A 0.8432(2) 0.86778(9) 0.34646(8) 0.0364(4) Uani d . 1 . .
C C12A 0.8455(3) 0.86841(9) 0.41317(8) 0.0441(5) Uani d . 1 . .
H H12A 0.8404 0.8300 0.4361 0.053 Uiso calc R 1 . .
C C13A 0.8553(3) 0.92462(10) 0.44644(10) 0.0533(5) Uani d . 1 . .
H H13A 0.8548 0.9246 0.4920 0.064 Uiso calc R 1 . .
C C14A 0.8656(3) 0.98053(10) 0.41389(10) 0.0525(5) Uani d . 1 . .
H H14A 0.8725 1.0190 0.4370 0.063 Uiso calc R 1 . .
C C15A 0.8661(3) 0.98060(9) 0.34781(10) 0.0512(5) Uani d . 1 . .
H H15A 0.8751 1.0192 0.3254 0.061 Uiso calc R 1 . .
C C16A 0.8533(3) 0.92468(9) 0.31398(9) 0.0437(5) Uani d . 1 . .
H H16A 0.8514 0.9251 0.2683 0.052 Uiso calc R 1 . .
C C21A 0.8699(2) 0.63097(9) 0.33500(8) 0.0367(4) Uani d . 1 . .
C C22A 0.8770(3) 0.62003(9) 0.40134(8) 0.0412(5) Uani d . 1 . .
H H22A 0.8715 0.6546 0.4299 0.049 Uiso calc R 1 . .
C C23A 0.8918(3) 0.56028(9) 0.42609(9) 0.0431(5) Uani d . 1 . .
H H23A 0.8994 0.5542 0.4714 0.052 Uiso calc R 1 . .
C C24A 0.8957(2) 0.50891(8) 0.38534(8) 0.0361(4) Uani d . 1 . .
C C25A 0.8902(2) 0.51804(9) 0.31898(8) 0.0405(5) Uani d . 1 . .
H H25A 0.8943 0.4833 0.2906 0.049 Uiso calc R 1 . .
C C26A 0.8787(3) 0.57867(9) 0.29517(8) 0.0420(5) Uani d . 1 . .
H H26A 0.8766 0.5849 0.2500 0.050 Uiso calc R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C24 O2 C4 . . 117.09(13) ?
O1 C1 C2 . . 121.27(17) ?
O1 C1 C11 . . 118.89(16) ?
C2 C1 C11 . . 119.83(15) ?
C3 C2 C1 . . 120.71(16) ?
C3 C2 H2 . . 119.6 ?
C1 C2 H2 . . 119.6 ?
C2 C3 C21 . . 128.96(17) ?
C2 C3 H3 . . 115.5 ?
C21 C3 H3 . . 115.5 ?
O2 C4 C5 . . 108.55(14) ?
O2 C4 H4A . . 110.0 ?
C5 C4 H4A . . 110.0 ?
O2 C4 H4B . . 110.0 ?
C5 C4 H4B . . 110.0 ?
H4A C4 H4B . . 108.4 ?
C4 C5 C6 . . 111.17(15) ?
C4 C5 H5A . . 109.4 ?
C6 C5 H5A . . 109.4 ?
C4 C5 H5B . . 109.4 ?
C6 C5 H5B . . 109.4 ?
H5A C5 H5B . . 108.0 ?
C7 C6 C5 . . 114.12(15) ?
C7 C6 H6A . . 108.7 ?
C5 C6 H6A . . 108.7 ?
C7 C6 H6B . . 108.7 ?
C5 C6 H6B . . 108.7 ?
H6A C6 H6B . . 107.6 ?
C8 C7 C6 . . 113.43(17) ?
C8 C7 H7A . . 108.9 ?
C6 C7 H7A . . 108.9 ?
C8 C7 H7B . . 108.9 ?
C6 C7 H7B . . 108.9 ?
H7A C7 H7B . . 107.7 ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C16 C11 C12 . . 118.38(17) ?
C16 C11 C1 . . 118.33(15) ?
C12 C11 C1 . . 123.28(16) ?
C13 C12 C11 . . 120.51(18) ?
C13 C12 H12 . . 119.7 ?
C11 C12 H12 . . 119.7 ?
C14 C13 C12 . . 120.10(18) ?
C14 C13 H13 . . 119.9 ?
C12 C13 H13 . . 119.9 ?
C13 C14 C15 . . 120.05(19) ?
C13 C14 H14 . . 120.0 ?
C15 C14 H14 . . 120.0 ?
C16 C15 C14 . . 119.72(19) ?
C16 C15 H15 . . 120.1 ?
C14 C15 H15 . . 120.1 ?
C15 C16 C11 . . 121.22(18) ?
C15 C16 H16 . . 119.4 ?
C11 C16 H16 . . 119.4 ?
C26 C21 C22 . . 117.01(17) ?
C26 C21 C3 . . 119.03(16) ?
C22 C21 C3 . . 123.96(17) ?
C23 C22 C21 . . 121.11(17) ?
C23 C22 H22 . . 119.4 ?
C21 C22 H22 . . 119.4 ?
C22 C23 C24 . . 120.61(17) ?
C22 C23 H23 . . 119.7 ?
C24 C23 H23 . . 119.7 ?
O2 C24 C25 . . 124.47(17) ?
O2 C24 C23 . . 116.06(15) ?
C25 C24 C23 . . 119.47(18) ?
C26 C25 C24 . . 119.22(17) ?
C26 C25 H25 . . 120.4 ?
C24 C25 H25 . . 120.4 ?
C25 C26 C21 . . 122.57(17) ?
C25 C26 H26 . . 118.7 ?
C21 C26 H26 . . 118.7 ?
C24A O2A C4A . . 118.52(13) ?
O1A C1A C2A . . 121.18(17) ?
O1A C1A C11A . . 119.30(17) ?
C2A C1A C11A . . 119.52(16) ?
C3A C2A C1A . . 122.50(16) ?
C3A C2A H2A . . 118.8 ?
C1A C2A H2A . . 118.8 ?
C2A C3A C21A . . 127.02(17) ?
C2A C3A H3A . . 116.5 ?
C21A C3A H3A . . 116.5 ?
O2A C4A C5A . . 107.93(14) ?
O2A C4A H4A1 . . 110.1 ?
C5A C4A H4A1 . . 110.1 ?
O2A C4A H4A2 . . 110.1 ?
C5A C4A H4A2 . . 110.1 ?
H4A1 C4A H4A2 . . 108.4 ?
C4A C5A C6A . . 111.76(15) ?
C4A C5A H5A1 . . 109.3 ?
C6A C5A H5A1 . . 109.3 ?
C4A C5A H5A2 . . 109.3 ?
C6A C5A H5A2 . . 109.3 ?
H5A1 C5A H5A2 . . 107.9 ?
C7A C6A C5A . . 113.83(16) ?
C7A C6A H6A1 . . 108.8 ?
C5A C6A H6A1 . . 108.8 ?
C7A C6A H6A2 . . 108.8 ?
C5A C6A H6A2 . . 108.8 ?
H6A1 C6A H6A2 . . 107.7 ?
C6A C7A C8A . . 112.62(19) ?
C6A C7A H7A1 . . 109.1 ?
C8A C7A H7A1 . . 109.1 ?
C6A C7A H7A2 . . 109.1 ?
C8A C7A H7A2 . . 109.1 ?
H7A1 C7A H7A2 . . 107.8 ?
C7A C8A H8A1 . . 109.5 ?
C7A C8A H8A2 . . 109.5 ?
H8A1 C8A H8A2 . . 109.5 ?
C7A C8A H8A3 . . 109.5 ?
H8A1 C8A H8A3 . . 109.5 ?
H8A2 C8A H8A3 . . 109.5 ?
C12A C11A C16A . . 118.70(18) ?
C12A C11A C1A . . 123.21(17) ?
C16A C11A C1A . . 118.08(16) ?
C13A C12A C11A . . 120.43(18) ?
C13A C12A H12A . . 119.8 ?
C11A C12A H12A . . 119.8 ?
C14A C13A C12A . . 120.37(19) ?
C14A C13A H13A . . 119.8 ?
C12A C13A H13A . . 119.8 ?
C13A C14A C15A . . 119.9(2) ?
C13A C14A H14A . . 120.1 ?
C15A C14A H14A . . 120.1 ?
C14A C15A C16A . . 120.21(19) ?
C14A C15A H15A . . 119.9 ?
C16A C15A H15A . . 119.9 ?
C15A C16A C11A . . 120.40(18) ?
C15A C16A H16A . . 119.8 ?
C11A C16A H16A . . 119.8 ?
C26A C21A C22A . . 117.06(17) ?
C26A C21A C3A . . 120.60(16) ?
C22A C21A C3A . . 122.34(16) ?
C23A C22A C21A . . 121.41(17) ?
C23A C22A H22A . . 119.3 ?
C21A C22A H22A . . 119.3 ?
C22A C23A C24A . . 120.38(17) ?
C22A C23A H23A . . 119.8 ?
C24A C23A H23A . . 119.8 ?
O2A C24A C23A . . 115.34(15) ?
O2A C24A C25A . . 124.88(16) ?
C23A C24A C25A . . 119.78(17) ?
C26A C25A C24A . . 118.84(17) ?
C26A C25A H25A . . 120.6 ?
C24A C25A H25A . . 120.6 ?
C25A C26A C21A . . 122.49(17) ?
C25A C26A H26A . . 118.8 ?
C21A C26A H26A . . 118.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 . 1.2326(19) ?
O2 C24 . 1.366(2) ?
O2 C4 . 1.438(2) ?
C1 C2 . 1.470(3) ?
C1 C11 . 1.496(3) ?
C2 C3 . 1.338(3) ?
C2 H2 . 0.9500 ?
C3 C21 . 1.459(3) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.505(2) ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C5 C6 . 1.520(3) ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C6 C7 . 1.518(3) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C7 C8 . 1.516(3) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C11 C16 . 1.388(3) ?
C11 C12 . 1.393(2) ?
C12 C13 . 1.387(3) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.377(3) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.384(3) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.379(3) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
C21 C26 . 1.393(3) ?
C21 C22 . 1.406(2) ?
C22 C23 . 1.372(3) ?
C22 H22 . 0.9500 ?
C23 C24 . 1.394(3) ?
C23 H23 . 0.9500 ?
C24 C25 . 1.388(2) ?
C25 C26 . 1.380(3) ?
C25 H25 . 0.9500 ?
C26 H26 . 0.9500 ?
O1A C1A . 1.235(2) ?
O2A C24A . 1.363(2) ?
O2A C4A . 1.432(2) ?
C1A C2A . 1.466(3) ?
C1A C11A . 1.500(3) ?
C2A C3A . 1.332(2) ?
C2A H2A . 0.9500 ?
C3A C21A . 1.459(3) ?
C3A H3A . 0.9500 ?
C4A C5A . 1.507(2) ?
C4A H4A1 . 0.9900 ?
C4A H4A2 . 0.9900 ?
C5A C6A . 1.522(3) ?
C5A H5A1 . 0.9900 ?
C5A H5A2 . 0.9900 ?
C6A C7A . 1.515(3) ?
C6A H6A1 . 0.9900 ?
C6A H6A2 . 0.9900 ?
C7A C8A . 1.525(3) ?
C7A H7A1 . 0.9900 ?
C7A H7A2 . 0.9900 ?
C8A H8A1 . 0.9800 ?
C8A H8A2 . 0.9800 ?
C8A H8A3 . 0.9800 ?
C11A C12A . 1.389(2) ?
C11A C16A . 1.393(3) ?
C12A C13A . 1.383(3) ?
C12A H12A . 0.9500 ?
C13A C14A . 1.376(3) ?
C13A H13A . 0.9500 ?
C14A C15A . 1.377(3) ?
C14A H14A . 0.9500 ?
C15A C16A . 1.384(3) ?
C15A H15A . 0.9500 ?
C16A H16A . 0.9500 ?
C21A C26A . 1.394(3) ?
C21A C22A . 1.399(2) ?
C22A C23A . 1.375(3) ?
C22A H22A . 0.9500 ?
C23A C24A . 1.387(2) ?
C23A H23A . 0.9500 ?
C24A C25A . 1.394(2) ?
C25A C26A . 1.384(3) ?
C25A H25A . 0.9500 ?
C26A H26A . 0.9500 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C1 C2 C3 . . . . 3.2(3) ?
C11 C1 C2 C3 . . . . -177.21(17) y
C1 C2 C3 C21 . . . . -179.97(18) ?
C24 O2 C4 C5 . . . . -178.53(15) ?
O2 C4 C5 C6 . . . . -175.23(15) ?
C4 C5 C6 C7 . . . . -178.06(17) ?
C5 C6 C7 C8 . . . . -175.46(18) ?
O1 C1 C11 C16 . . . . -12.6(3) ?
C2 C1 C11 C12 . . . . -13.4(3) y
C2 C1 C11 C16 . . . . 167.85(17) y
O1 C1 C11 C12 . . . . 166.19(17) ?
C16 C11 C12 C13 . . . . 0.0(3) ?
C1 C11 C12 C13 . . . . -178.79(18) ?
C11 C12 C13 C14 . . . . 0.7(3) ?
C12 C13 C14 C15 . . . . -1.1(3) ?
C13 C14 C15 C16 . . . . 0.8(3) ?
C14 C15 C16 C11 . . . . -0.2(3) ?
C12 C11 C16 C15 . . . . -0.2(3) ?
C1 C11 C16 C15 . . . . 178.60(18) ?
C2 C3 C21 C26 . . . . 177.7(2) ?
C2 C3 C21 C22 . . . . -1.8(3) ?
C26 C21 C22 C23 . . . . 0.3(3) ?
C3 C21 C22 C23 . . . . 179.79(19) ?
C21 C22 C23 C24 . . . . 0.0(3) ?
C4 O2 C24 C25 . . . . 5.0(3) ?
C4 O2 C24 C23 . . . . -175.43(17) ?
C22 C23 C24 O2 . . . . -179.33(17) ?
C22 C23 C24 C25 . . . . 0.3(3) ?
O2 C24 C25 C26 . . . . 178.69(18) ?
C23 C24 C25 C26 . . . . -0.9(3) ?
C24 C25 C26 C21 . . . . 1.2(3) ?
C22 C21 C26 C25 . . . . -0.9(3) ?
C3 C21 C26 C25 . . . . 179.55(18) ?
O1A C1A C2A C3A . . . . 9.5(3) ?
C11A C1A C2A C3A . . . . -170.05(18) y
C1A C2A C3A C21A . . . . 179.74(18) ?
C24A O2A C4A C5A . . . . -179.11(16) ?
O2A C4A C5A C6A . . . . -177.50(16) ?
C4A C5A C6A C7A . . . . 177.72(17) ?
C5A C6A C7A C8A . . . . -176.95(18) ?
O1A C1A C11A C12A . . . . 170.93(18) ?
C2A C1A C11A C12A . . . . -9.5(3) y
O1A C1A C11A C16A . . . . -8.0(3) ?
C2A C1A C11A C16A . . . . 171.52(17) y
C16A C11A C12A C13A . . . . 0.8(3) ?
C1A C11A C12A C13A . . . . -178.11(19) ?
C11A C12A C13A C14A . . . . -1.0(3) ?
C12A C13A C14A C15A . . . . 0.1(3) ?
C13A C14A C15A C16A . . . . 1.0(3) ?
C14A C15A C16A C11A . . . . -1.2(3) ?
C12A C11A C16A C15A . . . . 0.3(3) ?
C1A C11A C16A C15A . . . . 179.26(18) ?
C2A C3A C21A C26A . . . . 178.60(19) ?
C2A C3A C21A C22A . . . . -1.5(3) ?
C26A C21A C22A C23A . . . . -0.1(3) ?
C3A C21A C22A C23A . . . . -179.92(18) ?
C21A C22A C23A C24A . . . . -1.6(3) ?
C4A O2A C24A C23A . . . . 178.06(17) ?
C4A O2A C24A C25A . . . . -2.0(3) ?
C22A C23A C24A O2A . . . . -178.06(17) ?
C22A C23A C24A C25A . . . . 2.0(3) ?
O2A C24A C25A C26A . . . . 179.28(17) ?
C23A C24A C25A C26A . . . . -0.8(3) ?
C24A C25A C26A C21A . . . . -0.9(3) ?
C22A C21A C26A C25A . . . . 1.3(3) ?
C3A C21A C26A C25A . . . . -178.83(18) ?
