#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/14/2221437.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_2221437
loop_
_publ_author_name
'Al-Douh, Mohammed H.'
'Osman, Hasnah'
'Hamid, Shafida A.'
'Kia, Reza'
'Fun, Hoong-Kun'
_publ_section_title
;2-[1-(2-Hydroxy-3-methoxybenzyl)-1H-benzimidazol-2-yl]-6-methoxyphenol
 monohydrate
;
_journal_coeditor_code           LH2793
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o913
_journal_page_last               o914
_journal_paper_doi               10.1107/S1600536809010769
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C22 H20 N2 O4, H2 O'
_chemical_formula_moiety         'C22 H20 N2 O4, H2 O'
_chemical_formula_sum            'C22 H22 N2 O5'
_chemical_formula_weight         394.42
_chemical_name_systematic
;
2-[1-(2-Hydroxy-3-methoxybenzyl)-1H-benzimidazol-2-yl]-6-methoxyphenol
monohydrate
;
_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                106.3060(10)
_cell_angle_beta                 97.1350(10)
_cell_angle_gamma                97.9930(10)
_cell_formula_units_Z            2
_cell_length_a                   7.50760(10)
_cell_length_b                   9.85570(10)
_cell_length_c                   13.2240(2)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.42
_cell_measurement_theta_min      2.54
_cell_volume                     916.18(2)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       'φ and 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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33715
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         2.19
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.9903
_exptl_absorpt_correction_T_min  0.9524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.328
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         8009
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0487
_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)+(0.0658P)²+0.2927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1327
_reflns_number_gt                6304
_reflns_number_total             8009
_reflns_threshold_expression     I>2Ĭ)
_cod_data_source_file            lh2793.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_database_code               2221437
_cod_database_fobs_code          2221437
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 0.70651(10) 0.86574(8) -0.22860(6) 0.01748(14) Uani d . 1 . .
H H1 0.7410 0.9452 -0.1807 0.026 Uiso calc R 1 . .
O O2 0.57454(9) 0.84985(8) 0.36393(6) 0.01561(13) Uani d . 1 . .
H H2 0.5792 0.8439 0.4263 0.023 Uiso calc R 1 . .
O O3 0.65167(12) 0.60902(8) -0.35747(6) 0.02243(16) Uani d . 1 . .
O O4 0.83510(10) 0.78670(9) 0.48995(6) 0.01926(15) Uani d . 1 . .
N N1 0.78166(11) 1.04082(9) -0.04007(7) 0.01479(14) Uani d . 1 . .
N N2 0.68948(10) 0.98309(9) 0.09978(6) 0.01414(14) Uani d . 1 . .
C C1 0.68617(12) 0.75865(10) -0.18267(7) 0.01435(16) Uani d . 1 . .
C C2 0.65860(13) 0.61781(11) -0.25179(8) 0.01672(17) Uani d . 1 . .
C C3 0.63781(14) 0.50113(11) -0.21256(9) 0.01892(18) Uani d . 1 . .
H H3A 0.6186 0.4059 -0.2598 0.023 Uiso calc R 1 . .
C C4 0.64553(14) 0.52522(11) -0.10278(9) 0.01897(18) Uani d . 1 . .
H H4A 0.6326 0.4457 -0.0753 0.023 Uiso calc R 1 . .
C C5 0.67176(13) 0.66317(11) -0.03354(8) 0.01655(17) Uani d . 1 . .
H H5A 0.6777 0.6774 0.0410 0.020 Uiso calc R 1 . .
C C6 0.68979(12) 0.78324(10) -0.07211(7) 0.01388(15) Uani d . 1 . .
C C7 0.71903(12) 0.93282(10) -0.00369(7) 0.01363(15) Uani d . 1 . .
C C8 0.74228(12) 1.13195(10) 0.13166(8) 0.01435(15) Uani d . 1 . .
C C9 0.74225(13) 1.23678(11) 0.22774(8) 0.01755(17) Uani d . 1 . .
H H9A 0.7034 1.2126 0.2872 0.021 Uiso calc R 1 . .
C C10 0.80202(14) 1.37822(12) 0.23185(9) 0.02025(18) Uani d . 1 . .
H H10A 0.8038 1.4529 0.2958 0.024 Uiso calc R 1 . .
C C11 0.86028(14) 1.41416(11) 0.14373(9) 0.02055(19) Uani d . 1 . .
H H11A 0.9011 1.5122 0.1498 0.025 Uiso calc R 1 . .
C C12 0.85915(13) 1.30930(11) 0.04864(8) 0.01792(17) Uani d . 1 . .
H H12A 0.8982 1.3335 -0.0107 0.022 Uiso calc R 1 . .
C C13 0.79834(12) 1.16605(10) 0.04318(8) 0.01454(16) Uani d . 1 . .
C C14 0.62110(12) 0.90630(11) 0.17087(7) 0.01496(16) Uani d . 1 . .
H H14A 0.5363 0.8169 0.1275 0.018 Uiso calc R 1 . .
H H14B 0.5515 0.9667 0.2183 0.018 Uiso calc R 1 . .
C C15 0.77308(12) 0.86831(10) 0.23893(7) 0.01369(15) Uani d . 1 . .
C C16 0.74231(12) 0.84165(10) 0.33383(7) 0.01303(15) Uani d . 1 . .
C C17 0.88347(12) 0.81141(10) 0.39986(7) 0.01459(16) Uani d . 1 . .
C C18 1.05599(13) 0.81031(11) 0.37185(8) 0.01720(17) Uani d . 1 . .
H H18A 1.1524 0.7925 0.4173 0.021 Uiso calc R 1 . .
C C19 1.08576(13) 0.83566(11) 0.27609(8) 0.01798(17) Uani d . 1 . .
H H19A 1.2026 0.8336 0.2558 0.022 Uiso calc R 1 . .
C C20 0.94569(12) 0.86386(11) 0.21028(8) 0.01622(17) Uani d . 1 . .
H H20A 0.9675 0.8803 0.1451 0.019 Uiso calc R 1 . .
C C21 0.6815(2) 0.47733(14) -0.42586(10) 0.0353(3) Uani d . 1 . .
H H21A 0.6958 0.4884 -0.4959 0.053 Uiso calc R 1 . .
H H21B 0.5768 0.4012 -0.4344 0.053 Uiso calc R 1 . .
H H21C 0.7923 0.4517 -0.3944 0.053 Uiso calc R 1 . .
C C22 0.97989(14) 0.78394(12) 0.57027(8) 0.02013(19) Uani d . 1 . .
H H22A 0.9313 0.7807 0.6352 0.030 Uiso calc R 1 . .
H H22B 1.0733 0.8706 0.5866 0.030 Uiso calc R 1 . .
H H22C 1.0342 0.6986 0.5441 0.030 Uiso calc R 1 . .
O O1W 0.50926(11) 0.14161(9) 0.43879(6) 0.02107(15) Uani d . 1 . .
H H2W1 0.433(3) 0.158(2) 0.3932(17) 0.055(6) Uiso d . 1 . .
H H1W1 0.515(3) 0.052(2) 0.4097(15) 0.043(5) Uiso d . 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'
N N 0.0061 0.0033 '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
C1 O1 H1 . . 109.5 ?
C16 O2 H2 . . 109.5 ?
C2 O3 C21 . . 116.18(9) ?
C17 O4 C22 . . 116.88(8) ?
C7 N1 C13 . . 106.48(8) ?
C7 N2 C8 . . 106.87(8) ?
C7 N2 C14 . . 130.73(8) ?
C8 N2 C14 . . 122.38(8) ?
O1 C1 C2 . . 116.37(8) ?
O1 C1 C6 . . 123.45(9) ?
C2 C1 C6 . . 120.18(8) ?
O3 C2 C3 . . 125.03(9) ?
O3 C2 C1 . . 114.20(8) ?
C3 C2 C1 . . 120.76(9) ?
C2 C3 C4 . . 119.20(9) ?
C2 C3 H3A . . 120.4 ?
C4 C3 H3A . . 120.4 ?
C5 C4 C3 . . 120.85(9) ?
C5 C4 H4A . . 119.6 ?
C3 C4 H4A . . 119.6 ?
C4 C5 C6 . . 120.82(9) ?
C4 C5 H5A . . 119.6 ?
C6 C5 H5A . . 119.6 ?
C1 C6 C5 . . 118.16(9) ?
C1 C6 C7 . . 117.77(8) ?
C5 C6 C7 . . 124.03(8) ?
N1 C7 N2 . . 111.35(8) ?
N1 C7 C6 . . 120.54(8) ?
N2 C7 C6 . . 128.11(8) ?
N2 C8 C9 . . 131.51(9) ?
N2 C8 C13 . . 106.08(8) ?
C9 C8 C13 . . 122.40(9) ?
C10 C9 C8 . . 116.42(9) ?
C10 C9 H9A . . 121.8 ?
C8 C9 H9A . . 121.8 ?
C9 C10 C11 . . 121.84(10) ?
C9 C10 H10A . . 119.1 ?
C11 C10 H10A . . 119.1 ?
C12 C11 C10 . . 121.25(10) ?
C12 C11 H11A . . 119.4 ?
C10 C11 H11A . . 119.4 ?
C11 C12 C13 . . 117.52(9) ?
C11 C12 H12A . . 121.2 ?
C13 C12 H12A . . 121.2 ?
N1 C13 C12 . . 130.25(9) ?
N1 C13 C8 . . 109.19(8) ?
C12 C13 C8 . . 120.56(9) ?
N2 C14 C15 . . 112.59(7) ?
N2 C14 H14A . . 109.1 ?
C15 C14 H14A . . 109.1 ?
N2 C14 H14B . . 109.1 ?
C15 C14 H14B . . 109.1 ?
H14A C14 H14B . . 107.8 ?
C16 C15 C20 . . 118.99(8) ?
C16 C15 C14 . . 119.49(8) ?
C20 C15 C14 . . 121.49(8) ?
O2 C16 C15 . . 119.26(8) ?
O2 C16 C17 . . 120.41(8) ?
C15 C16 C17 . . 120.29(8) ?
O4 C17 C18 . . 125.31(8) ?
O4 C17 C16 . . 114.37(8) ?
C18 C17 C16 . . 120.31(8) ?
C17 C18 C19 . . 119.19(8) ?
C17 C18 H18A . . 120.4 ?
C19 C18 H18A . . 120.4 ?
C20 C19 C18 . . 120.45(9) ?
C20 C19 H19A . . 119.8 ?
C18 C19 H19A . . 119.8 ?
C19 C20 C15 . . 120.73(9) ?
C19 C20 H20A . . 119.6 ?
C15 C20 H20A . . 119.6 ?
O3 C21 H21A . . 109.5 ?
O3 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
O3 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
O4 C22 H22A . . 109.5 ?
O4 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
O4 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
H2W1 O1W H1W1 . . 103.0(18) ?
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 . 1.3581(11) ?
O1 H1 . 0.8400 ?
O2 C16 . 1.3734(11) ?
O2 H2 . 0.8400 ?
O3 C2 . 1.3697(12) ?
O3 C21 . 1.4229(14) ?
O4 C17 . 1.3624(11) ?
O4 C22 . 1.4312(12) ?
N1 C7 . 1.3379(12) ?
N1 C13 . 1.3824(13) ?
N2 C7 . 1.3757(12) ?
N2 C8 . 1.3917(12) ?
N2 C14 . 1.4599(12) ?
C1 C2 . 1.4021(14) ?
C1 C6 . 1.4094(13) ?
C2 C3 . 1.3860(14) ?
C3 C4 . 1.3961(15) ?
C3 H3A . 0.9500 ?
C4 C5 . 1.3810(15) ?
C4 H4A . 0.9500 ?
C5 C6 . 1.4108(13) ?
C5 H5A . 0.9500 ?
C6 C7 . 1.4669(13) ?
C8 C9 . 1.3945(14) ?
C8 C13 . 1.4010(13) ?
C9 C10 . 1.3874(15) ?
C9 H9A . 0.9500 ?
C10 C11 . 1.4107(16) ?
C10 H10A . 0.9500 ?
C11 C12 . 1.3837(15) ?
C11 H11A . 0.9500 ?
C12 C13 . 1.4008(14) ?
C12 H12A . 0.9500 ?
C14 C15 . 1.5183(12) ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
C15 C16 . 1.3920(13) ?
C15 C20 . 1.3976(12) ?
C16 C17 . 1.4066(12) ?
C17 C18 . 1.3913(13) ?
C18 C19 . 1.3959(14) ?
C18 H18A . 0.9500 ?
C19 C20 . 1.3893(13) ?
C19 H19A . 0.9500 ?
C20 H20A . 0.9500 ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
C22 H22A . 0.9800 ?
C22 H22B . 0.9800 ?
C22 H22C . 0.9800 ?
O1W H2W1 . 0.84(2) ?
O1W H1W1 . 0.87(2) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1 N1 . 0.8400 1.8000 2.5447(12) 147.00 y
O1W H2W1 O1 2_665 0.84(2) 2.23(2) 3.0151(11) 155(2) y
O2 H2 O4 . 0.8400 2.2100 2.6650(11) 114.00 y
O2 H2 O1W 2_666 0.8400 1.9500 2.7401(11) 155.00 y
O1W H1W1 O2 1_545 0.87(2) 2.04(2) 2.8987(12) 168.5(19) y
C21 H21B O1W 1_554 0.9800 2.5800 3.2762(16) 128.00 y
C22 H22A O3 1_556 0.9800 2.5400 3.2071(14) 126.00 y
C22 H22B Cg1 2_776 0.98 2.80 3.5497(13) 133 y
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
C21 O3 C2 C3 . . . . -20.13(15) ?
C21 O3 C2 C1 . . . . 160.96(10) ?
O1 C1 C2 O3 . . . . -1.55(12) ?
C6 C1 C2 O3 . . . . 177.80(8) ?
O1 C1 C2 C3 . . . . 179.48(9) ?
C6 C1 C2 C3 . . . . -1.16(14) ?
O3 C2 C3 C4 . . . . -179.16(9) ?
C1 C2 C3 C4 . . . . -0.31(15) ?
C2 C3 C4 C5 . . . . 0.61(15) ?
C3 C4 C5 C6 . . . . 0.58(14) ?
O1 C1 C6 C5 . . . . -178.40(8) ?
C2 C1 C6 C5 . . . . 2.28(13) ?
O1 C1 C6 C7 . . . . -0.65(13) ?
C2 C1 C6 C7 . . . . -179.96(8) ?
C4 C5 C6 C1 . . . . -2.01(13) ?
C4 C5 C6 C7 . . . . -179.61(9) ?
C13 N1 C7 N2 . . . . 1.57(10) ?
C13 N1 C7 C6 . . . . -178.56(8) ?
C8 N2 C7 N1 . . . . -1.94(10) ?
C14 N2 C7 N1 . . . . 179.36(8) ?
C8 N2 C7 C6 . . . . 178.21(8) ?
C14 N2 C7 C6 . . . . -0.50(15) ?
C1 C6 C7 N1 . . . . -15.16(12) ?
C5 C6 C7 N1 . . . . 162.45(9) ?
C1 C6 C7 N2 . . . . 164.69(9) ?
C5 C6 C7 N2 . . . . -17.71(14) ?
C7 N2 C8 C9 . . . . -179.84(9) ?
C14 N2 C8 C9 . . . . -1.00(15) ?
C7 N2 C8 C13 . . . . 1.47(9) ?
C14 N2 C8 C13 . . . . -179.69(8) ?
N2 C8 C9 C10 . . . . -178.84(9) ?
C13 C8 C9 C10 . . . . -0.33(13) ?
C8 C9 C10 C11 . . . . -0.19(14) ?
C9 C10 C11 C12 . . . . 0.43(16) ?
C10 C11 C12 C13 . . . . -0.13(15) ?
C7 N1 C13 C12 . . . . 179.37(10) ?
C7 N1 C13 C8 . . . . -0.59(10) ?
C11 C12 C13 N1 . . . . 179.66(9) ?
C11 C12 C13 C8 . . . . -0.39(14) ?
N2 C8 C13 N1 . . . . -0.56(10) ?
C9 C8 C13 N1 . . . . -179.40(8) ?
N2 C8 C13 C12 . . . . 179.47(8) ?
C9 C8 C13 C12 . . . . 0.64(14) ?
C7 N2 C14 C15 . . . . 91.13(11) ?
C8 N2 C14 C15 . . . . -87.41(10) ?
N2 C14 C15 C16 . . . . 157.87(9) ?
N2 C14 C15 C20 . . . . -20.07(13) ?
C20 C15 C16 O2 . . . . 178.18(9) ?
C14 C15 C16 O2 . . . . 0.19(13) ?
C20 C15 C16 C17 . . . . 0.30(14) ?
C14 C15 C16 C17 . . . . -177.69(9) ?
C22 O4 C17 C18 . . . . 11.29(15) ?
C22 O4 C17 C16 . . . . -167.85(9) ?
O2 C16 C17 O4 . . . . 2.44(13) ?
C15 C16 C17 O4 . . . . -179.70(9) ?
O2 C16 C17 C18 . . . . -176.74(9) ?
C15 C16 C17 C18 . . . . 1.11(15) ?
O4 C17 C18 C19 . . . . 179.16(10) ?
C16 C17 C18 C19 . . . . -1.75(15) ?
C17 C18 C19 C20 . . . . 0.99(16) ?
C18 C19 C20 C15 . . . . 0.42(16) ?
C16 C15 C20 C19 . . . . -1.06(15) ?
C14 C15 C20 C19 . . . . 176.89(9) ?
loop_
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1 ChemSpider 30655745
