#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/20/2222039.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_2222039
loop_
_publ_author_name
'Abbas, Asghar'
'Khawar Rauf, M.'
'Bolte, Michael'
'Hasan, Aurangzeb'
_publ_section_title
;
 4-Hexyloxy-3-methoxybenzaldehyde
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1281
_journal_paper_doi               10.1107/S1600536809017358
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C14 H20 O3'
_chemical_formula_moiety         'C14 H20 O3'
_chemical_formula_sum            'C14 H20 O3'
_chemical_formula_weight         236.30
_chemical_name_common            4-(Hexyloxy)-3-methoxybenzaldehyde
_chemical_name_systematic
;
4-Hexyloxy-3-methoxybenzaldehyde
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                88.099(5)
_cell_angle_beta                 75.065(5)
_cell_angle_gamma                80.262(5)
_cell_formula_units_Z            4
_cell_length_a                   9.2788(5)
_cell_length_b                   9.3894(6)
_cell_length_c                   15.8501(9)
_cell_measurement_reflns_used    16295
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      3.5
_cell_volume                     1314.95(14)
_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 0.990
_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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17943
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.61
_diffrn_reflns_theta_min         3.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.281
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0794P)²+0.2130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1365
_refine_ls_wR_factor_ref         0.1440
_reflns_number_gt                3862
_reflns_number_total             4919
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hg2506.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1314.95(13)
_cod_database_code               2222039
_cod_database_fobs_code          2222039
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.65027(12) 0.60519(12) 0.99368(6) 0.0403(3) Uani d . 1 . .
O O2 0.69937(12) 0.56660(11) 1.14584(6) 0.0397(3) Uani d . 1 . .
O O3 1.13475(16) 0.12211(15) 1.10444(9) 0.0648(4) Uani d . 1 . .
C C1 0.62080(18) 0.63144(18) 0.90887(9) 0.0412(4) Uani d . 1 . .
H H1A 0.5870 0.5463 0.8897 0.049 Uiso calc R 1 . .
H H1B 0.7146 0.6475 0.8656 0.049 Uiso calc R 1 . .
C C2 0.50012(17) 0.76247(17) 0.91409(9) 0.0395(4) Uani d . 1 . .
H H2A 0.5342 0.8479 0.9327 0.047 Uiso calc R 1 . .
H H2B 0.4064 0.7468 0.9576 0.047 Uiso calc R 1 . .
C C3 0.46892(16) 0.78865(17) 0.82439(9) 0.0376(3) Uani d . 1 . .
H H3A 0.5625 0.8087 0.7825 0.045 Uiso calc R 1 . .
H H3B 0.4442 0.6990 0.8046 0.045 Uiso calc R 1 . .
C C4 0.34118(16) 0.91241(17) 0.82143(9) 0.0372(3) Uani d . 1 . .
H H4A 0.2474 0.8935 0.8636 0.045 Uiso calc R 1 . .
H H4B 0.3664 1.0029 0.8398 0.045 Uiso calc R 1 . .
C C5 0.31230(17) 0.93292(17) 0.73137(10) 0.0399(4) Uani d . 1 . .
H H5A 0.2874 0.8423 0.7129 0.048 Uiso calc R 1 . .
H H5B 0.4059 0.9522 0.6892 0.048 Uiso calc R 1 . .
C C6 0.1844(2) 1.05620(19) 0.72871(12) 0.0510(4) Uani d . 1 . .
H H6A 0.1701 1.0643 0.6695 0.076 Uiso calc R 1 . .
H H6B 0.2097 1.1468 0.7452 0.076 Uiso calc R 1 . .
H H6C 0.0910 1.0371 0.7697 0.076 Uiso calc R 1 . .
C C7 0.72298(18) 0.55017(17) 1.23152(9) 0.0405(4) Uani d . 1 . .
H H7A 0.7067 0.4537 1.2532 0.061 Uiso calc R 1 . .
H H7B 0.6517 0.6235 1.2707 0.061 Uiso calc R 1 . .
H H7C 0.8268 0.5621 1.2294 0.061 Uiso calc R 1 . .
C C8 1.0993(2) 0.1514(2) 1.03692(11) 0.0514(4) Uani d . 1 . .
H H8 1.1534 0.0935 0.9871 0.062 Uiso calc R 1 . .
C C11 0.75896(17) 0.49258(16) 0.99937(9) 0.0354(3) Uani d . 1 . .
C C12 0.78770(16) 0.47099(16) 1.08300(9) 0.0338(3) Uani d . 1 . .
C C13 0.89766(16) 0.36073(16) 1.09506(9) 0.0359(3) Uani d . 1 . .
H H13 0.9177 0.3470 1.1509 0.043 Uiso calc R 1 . .
C C14 0.98097(17) 0.26779(17) 1.02520(10) 0.0393(3) Uani d . 1 . .
C C15 0.95082(18) 0.28820(18) 0.94401(10) 0.0433(4) Uani d . 1 . .
H H15 1.0063 0.2250 0.8969 0.052 Uiso calc R 1 . .
C C16 0.84110(18) 0.39934(17) 0.93083(9) 0.0403(4) Uani d . 1 . .
H H16 0.8216 0.4122 0.8749 0.048 Uiso calc R 1 . .
O O1A 0.54463(11) 0.20255(12) 0.59371(6) 0.0393(3) Uani d . 1 . .
O O2A 0.57832(11) 0.17700(11) 0.75033(6) 0.0396(3) Uani d . 1 . .
O O3A 1.10136(16) -0.29636(16) 0.61496(10) 0.0718(4) Uani d . 1 . .
C C1A 0.52746(17) 0.22746(18) 0.50646(9) 0.0390(3) Uani d . 1 . .
H H1A1 0.5165 0.1365 0.4807 0.047 Uiso calc R 1 . .
H H1A2 0.6177 0.2621 0.4693 0.047 Uiso calc R 1 . .
C C2A 0.38839(16) 0.33951(18) 0.51114(9) 0.0384(3) Uani d . 1 . .
H H2A1 0.3969 0.4274 0.5411 0.046 Uiso calc R 1 . .
H H2A2 0.2980 0.3017 0.5456 0.046 Uiso calc R 1 . .
C C3A 0.36975(16) 0.37813(18) 0.41991(9) 0.0382(3) Uani d . 1 . .
H H3A1 0.4591 0.4187 0.3866 0.046 Uiso calc R 1 . .
H H3A2 0.3666 0.2888 0.3894 0.046 Uiso calc R 1 . .
C C4A 0.22797(17) 0.48624(18) 0.42019(9) 0.0395(3) Uani d . 1 . .
H H4A1 0.2298 0.5745 0.4521 0.047 Uiso calc R 1 . .
H H4A2 0.1385 0.4446 0.4522 0.047 Uiso calc R 1 . .
C C5A 0.21109(17) 0.52794(18) 0.32935(10) 0.0415(4) Uani d . 1 . .
H H5A1 0.3006 0.5693 0.2970 0.050 Uiso calc R 1 . .
H H5A2 0.2079 0.4401 0.2975 0.050 Uiso calc R 1 . .
C C6A 0.06916(19) 0.6370(2) 0.33156(11) 0.0489(4) Uani d . 1 . .
H H6A1 0.0631 0.6603 0.2717 0.073 Uiso calc R 1 . .
H H6A2 0.0728 0.7251 0.3618 0.073 Uiso calc R 1 . .
H H6A3 -0.0200 0.5959 0.3626 0.073 Uiso calc R 1 . .
C C7A 0.60438(19) 0.17584(18) 0.83582(10) 0.0449(4) Uani d . 1 . .
H H7A1 0.5974 0.0800 0.8614 0.067 Uiso calc R 1 . .
H H7A2 0.5281 0.2484 0.8730 0.067 Uiso calc R 1 . .
H H7A3 0.7054 0.1984 0.8314 0.067 Uiso calc R 1 . .
C C8A 1.00578(19) -0.2192(2) 0.66439(14) 0.0553(5) Uani d . 1 . .
H H8A 1.0044 -0.2273 0.7245 0.066 Uiso calc R 1 . .
C C11A 0.65958(15) 0.09930(16) 0.60415(10) 0.0349(3) Uani d . 1 . .
C C12A 0.67768(15) 0.08413(16) 0.68992(9) 0.0337(3) Uani d . 1 . .
C C13A 0.78979(16) -0.01963(16) 0.70729(10) 0.0380(3) Uani d . 1 . .
H H13A 0.8014 -0.0300 0.7651 0.046 Uiso calc R 1 . .
C C14A 0.88682(16) -0.11002(17) 0.64056(11) 0.0417(4) Uani d . 1 . .
C C15A 0.87018(17) -0.09402(18) 0.55633(11) 0.0464(4) Uani d . 1 . .
H H15A 0.9365 -0.1546 0.5108 0.056 Uiso calc R 1 . .
C C16A 0.75726(17) 0.00993(18) 0.53781(10) 0.0427(4) Uani d . 1 . .
H H16A 0.7466 0.0201 0.4798 0.051 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
C11 O1 C1 . . 116.64(11) ?
C12 O2 C7 . . 117.29(11) ?
O1 C1 C2 . . 109.40(12) ?
O1 C1 H1A . . 109.8 ?
C2 C1 H1A . . 109.8 ?
O1 C1 H1B . . 109.8 ?
C2 C1 H1B . . 109.8 ?
H1A C1 H1B . . 108.2 ?
C1 C2 C3 . . 109.01(12) ?
C1 C2 H2A . . 109.9 ?
C3 C2 H2A . . 109.9 ?
C1 C2 H2B . . 109.9 ?
C3 C2 H2B . . 109.9 ?
H2A C2 H2B . . 108.3 ?
C4 C3 C2 . . 114.72(12) ?
C4 C3 H3A . . 108.6 ?
C2 C3 H3A . . 108.6 ?
C4 C3 H3B . . 108.6 ?
C2 C3 H3B . . 108.6 ?
H3A C3 H3B . . 107.6 ?
C5 C4 C3 . . 112.93(12) ?
C5 C4 H4A . . 109.0 ?
C3 C4 H4A . . 109.0 ?
C5 C4 H4B . . 109.0 ?
C3 C4 H4B . . 109.0 ?
H4A C4 H4B . . 107.8 ?
C4 C5 C6 . . 112.80(13) ?
C4 C5 H5A . . 109.0 ?
C6 C5 H5A . . 109.0 ?
C4 C5 H5B . . 109.0 ?
C6 C5 H5B . . 109.0 ?
H5A C5 H5B . . 107.8 ?
C5 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C5 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
O2 C7 H7A . . 109.5 ?
O2 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
O2 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
O3 C8 C14 . . 125.69(16) ?
O3 C8 H8 . . 117.2 ?
C14 C8 H8 . . 117.2 ?
O1 C11 C16 . . 125.13(13) ?
O1 C11 C12 . . 115.47(12) ?
C16 C11 C12 . . 119.41(14) ?
O2 C12 C13 . . 125.44(13) ?
O2 C12 C11 . . 114.72(12) ?
C13 C12 C11 . . 119.84(13) ?
C12 C13 C14 . . 120.33(13) ?
C12 C13 H13 . . 119.8 ?
C14 C13 H13 . . 119.8 ?
C15 C14 C13 . . 119.53(14) ?
C15 C14 C8 . . 119.63(14) ?
C13 C14 C8 . . 120.84(14) ?
C16 C15 C14 . . 120.74(14) ?
C16 C15 H15 . . 119.6 ?
C14 C15 H15 . . 119.6 ?
C15 C16 C11 . . 120.14(14) ?
C15 C16 H16 . . 119.9 ?
C11 C16 H16 . . 119.9 ?
C11A O1A C1A . . 117.43(11) ?
C12A O2A C7A . . 116.70(11) ?
O1A C1A C2A . . 108.22(11) ?
O1A C1A H1A1 . . 110.1 ?
C2A C1A H1A1 . . 110.1 ?
O1A C1A H1A2 . . 110.1 ?
C2A C1A H1A2 . . 110.1 ?
H1A1 C1A H1A2 . . 108.4 ?
C1A C2A C3A . . 110.77(12) ?
C1A C2A H2A1 . . 109.5 ?
C3A C2A H2A1 . . 109.5 ?
C1A C2A H2A2 . . 109.5 ?
C3A C2A H2A2 . . 109.5 ?
H2A1 C2A H2A2 . . 108.1 ?
C4A C3A C2A . . 113.41(12) ?
C4A C3A H3A1 . . 108.9 ?
C2A C3A H3A1 . . 108.9 ?
C4A C3A H3A2 . . 108.9 ?
C2A C3A H3A2 . . 108.9 ?
H3A1 C3A H3A2 . . 107.7 ?
C3A C4A C5A . . 113.56(12) ?
C3A C4A H4A1 . . 108.9 ?
C5A C4A H4A1 . . 108.9 ?
C3A C4A H4A2 . . 108.9 ?
C5A C4A H4A2 . . 108.9 ?
H4A1 C4A H4A2 . . 107.7 ?
C6A C5A C4A . . 112.45(12) ?
C6A C5A H5A1 . . 109.1 ?
C4A C5A H5A1 . . 109.1 ?
C6A C5A H5A2 . . 109.1 ?
C4A C5A H5A2 . . 109.1 ?
H5A1 C5A H5A2 . . 107.8 ?
C5A C6A H6A1 . . 109.5 ?
C5A C6A H6A2 . . 109.5 ?
H6A1 C6A H6A2 . . 109.5 ?
C5A C6A H6A3 . . 109.5 ?
H6A1 C6A H6A3 . . 109.5 ?
H6A2 C6A H6A3 . . 109.5 ?
O2A C7A H7A1 . . 109.5 ?
O2A C7A H7A2 . . 109.5 ?
H7A1 C7A H7A2 . . 109.5 ?
O2A C7A H7A3 . . 109.5 ?
H7A1 C7A H7A3 . . 109.5 ?
H7A2 C7A H7A3 . . 109.5 ?
O3A C8A C14A . . 125.5(2) ?
O3A C8A H8A . . 117.3 ?
C14A C8A H8A . . 117.3 ?
O1A C11A C16A . . 125.09(13) ?
O1A C11A C12A . . 115.56(12) ?
C16A C11A C12A . . 119.35(13) ?
O2A C12A C13A . . 124.85(13) ?
O2A C12A C11A . . 115.33(12) ?
C13A C12A C11A . . 119.82(14) ?
C12A C13A C14A . . 120.62(14) ?
C12A C13A H13A . . 119.7 ?
C14A C13A H13A . . 119.7 ?
C15A C14A C13A . . 119.56(14) ?
C15A C14A C8A . . 122.97(15) ?
C13A C14A C8A . . 117.47(15) ?
C14A C15A C16A . . 120.51(15) ?
C14A C15A H15A . . 119.7 ?
C16A C15A H15A . . 119.7 ?
C15A C16A C11A . . 120.14(15) ?
C15A C16A H16A . . 119.9 ?
C11A C16A H16A . . 119.9 ?
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 C11 . 1.3502(18) ?
O1 C1 . 1.4447(17) ?
O2 C12 . 1.3636(17) ?
O2 C7 . 1.4298(16) ?
O3 C8 . 1.209(2) ?
C1 C2 . 1.506(2) ?
C1 H1A . 0.9900 ?
C1 H1B . 0.9900 ?
C2 C3 . 1.5266(19) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C3 C4 . 1.522(2) ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C4 C5 . 1.519(2) ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C5 C6 . 1.519(2) ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C6 H6A . 0.9800 ?
C6 H6B . 0.9800 ?
C6 H6C . 0.9800 ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C7 H7C . 0.9800 ?
C8 C14 . 1.456(2) ?
C8 H8 . 0.9500 ?
C11 C16 . 1.392(2) ?
C11 C12 . 1.4196(19) ?
C12 C13 . 1.371(2) ?
C13 C14 . 1.407(2) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.386(2) ?
C15 C16 . 1.380(2) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
O1A C11A . 1.3548(17) ?
O1A C1A . 1.4395(16) ?
O2A C12A . 1.3622(17) ?
O2A C7A . 1.4358(17) ?
O3A C8A . 1.178(2) ?
C1A C2A . 1.508(2) ?
C1A H1A1 . 0.9900 ?
C1A H1A2 . 0.9900 ?
C2A C3A . 1.5249(19) ?
C2A H2A1 . 0.9900 ?
C2A H2A2 . 0.9900 ?
C3A C4A . 1.519(2) ?
C3A H3A1 . 0.9900 ?
C3A H3A2 . 0.9900 ?
C4A C5A . 1.520(2) ?
C4A H4A1 . 0.9900 ?
C4A H4A2 . 0.9900 ?
C5A C6A . 1.519(2) ?
C5A H5A1 . 0.9900 ?
C5A H5A2 . 0.9900 ?
C6A H6A1 . 0.9800 ?
C6A H6A2 . 0.9800 ?
C6A H6A3 . 0.9800 ?
C7A H7A1 . 0.9800 ?
C7A H7A2 . 0.9800 ?
C7A H7A3 . 0.9800 ?
C8A C14A . 1.490(2) ?
C8A H8A . 0.9500 ?
C11A C16A . 1.393(2) ?
C11A C12A . 1.412(2) ?
C12A C13A . 1.376(2) ?
C13A C14A . 1.400(2) ?
C13A H13A . 0.9500 ?
C14A C15A . 1.383(2) ?
C15A C16A . 1.389(2) ?
C15A H15A . 0.9500 ?
C16A H16A . 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
C11 O1 C1 C2 . . . . -178.51(12) ?
O1 C1 C2 C3 . . . . -179.57(12) ?
C1 C2 C3 C4 . . . . 176.08(12) ?
C2 C3 C4 C5 . . . . -179.02(12) ?
C3 C4 C5 C6 . . . . 179.82(13) ?
C1 O1 C11 C16 . . . . -1.5(2) ?
C1 O1 C11 C12 . . . . 178.79(12) ?
C7 O2 C12 C13 . . . . -0.3(2) ?
C7 O2 C12 C11 . . . . 179.93(12) ?
O1 C11 C12 O2 . . . . 0.82(18) ?
C16 C11 C12 O2 . . . . -178.89(13) ?
O1 C11 C12 C13 . . . . -179.01(12) ?
C16 C11 C12 C13 . . . . 1.3(2) ?
O2 C12 C13 C14 . . . . 179.44(14) ?
C11 C12 C13 C14 . . . . -0.8(2) ?
C12 C13 C14 C15 . . . . -0.2(2) ?
C12 C13 C14 C8 . . . . 179.23(14) ?
O3 C8 C14 C15 . . . . -179.18(18) ?
O3 C8 C14 C13 . . . . 1.4(3) ?
C13 C14 C15 C16 . . . . 0.6(2) ?
C8 C14 C15 C16 . . . . -178.82(15) ?
C14 C15 C16 C11 . . . . -0.1(2) ?
O1 C11 C16 C15 . . . . 179.45(14) ?
C12 C11 C16 C15 . . . . -0.9(2) ?
C11A O1A C1A C2A . . . . 176.72(12) ?
O1A C1A C2A C3A . . . . 176.23(12) ?
C1A C2A C3A C4A . . . . 177.66(13) ?
C2A C3A C4A C5A . . . . 178.51(13) ?
C3A C4A C5A C6A . . . . -179.53(14) ?
C1A O1A C11A C16A . . . . -3.7(2) ?
C1A O1A C11A C12A . . . . 176.50(12) ?
C7A O2A C12A C13A . . . . 7.2(2) ?
C7A O2A C12A C11A . . . . -173.04(12) ?
O1A C11A C12A O2A . . . . -0.93(18) ?
C16A C11A C12A O2A . . . . 179.30(13) ?
O1A C11A C12A C13A . . . . 178.89(12) ?
C16A C11A C12A C13A . . . . -0.9(2) ?
O2A C12A C13A C14A . . . . -179.87(13) ?
C11A C12A C13A C14A . . . . 0.3(2) ?
C12A C13A C14A C15A . . . . 0.4(2) ?
C12A C13A C14A C8A . . . . 179.73(13) ?
O3A C8A C14A C15A . . . . 4.4(3) ?
O3A C8A C14A C13A . . . . -174.92(18) ?
C13A C14A C15A C16A . . . . -0.6(2) ?
C8A C14A C15A C16A . . . . -179.89(15) ?
C14A C15A C16A C11A . . . . 0.1(2) ?
O1A C11A C16A C15A . . . . -179.05(14) ?
C12A C11A C16A C15A . . . . 0.7(2) ?
