#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/53/2225332.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_2225332
loop_
_publ_author_name
'Arshad, Muhammad Nadeem'
'Mough, Scott T.'
'Goeltz, John C.'
'Holman, K. Travis'
_publ_section_title
;
 Methyl 3,5-bis[(4-hydroxymethyl-2-methoxyphenoxy)methyl]benzoate
;
_journal_coeditor_code           NG2730
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o703
_journal_paper_doi               10.1107/S160053681000677X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C26 H28 O8'
_chemical_formula_moiety         'C26 H28 O8'
_chemical_formula_sum            'C26 H28 O8'
_chemical_formula_weight         468.48
_chemical_name_systematic
;
Methyl 3,5-bis[(4-hydroxymethyl-2-methoxyphenoxy)methyl]benzoate
;
_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
_cell_angle_alpha                99.801(5)
_cell_angle_beta                 95.692(5)
_cell_angle_gamma                92.821(5)
_cell_formula_units_Z            2
_cell_length_a                   4.7707(12)
_cell_length_b                   14.844(4)
_cell_length_c                   16.349(4)
_cell_measurement_reflns_used    1285
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.46
_cell_measurement_theta_min      2.50
_cell_volume                     1132.7(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997), PLATON (Spek, 2009) and X-SEED
(Barbour, 2001)
;
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART K1'
_diffrn_measurement_method       'ω scan'
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.1012
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6559
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.9949
_exptl_absorpt_correction_T_min  0.9509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.850
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.0544
_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)+(0.0568P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                2197
_reflns_number_total             4394
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ng2730.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               2225332
_cod_database_fobs_code          2225332
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 0.8577(4) 0.44795(11) 0.18004(10) 0.0323(5) Uani d . 1 . .
C C1 0.3350(6) 0.66420(18) 0.21353(17) 0.0325(7) Uani d . 1 . .
O O2 0.6676(4) 0.49101(12) 0.32243(10) 0.0400(5) Uani d . 1 . .
C C2 0.4117(6) 0.61493(18) 0.27658(17) 0.0329(7) Uani d . 1 . .
H H2 0.3434 0.6310 0.3294 0.039 Uiso calc R 1 . .
O O3 0.2404(4) 0.80315(13) 0.30289(13) 0.0490(6) Uani d . 1 . .
H H3 0.1081 0.8346 0.3191 0.059 Uiso calc R 1 . .
C C3 0.5843(6) 0.54346(18) 0.26403(16) 0.0319(7) Uani d . 1 . .
O O4 1.3168(6) 0.15167(15) -0.10157(14) 0.0725(8) Uani d . 1 . .
C C4 0.6859(5) 0.51921(17) 0.18579(16) 0.0285(6) Uani d . 1 . .
O O5 1.6491(5) 0.09734(14) -0.02106(13) 0.0614(7) Uani d . 1 . .
C C5 0.6078(5) 0.56715(18) 0.12281(16) 0.0299(7) Uani d . 1 . .
H H5 0.6727 0.5508 0.0695 0.036 Uiso calc R 1 . .
O O6 1.4405(4) 0.26847(12) 0.34342(10) 0.0352(5) Uani d . 1 . .
C C6 0.4340(6) 0.63941(17) 0.13746(16) 0.0319(7) Uani d . 1 . .
H H6 0.3828 0.6723 0.0939 0.038 Uiso calc R 1 . .
O O7 1.1515(4) 0.28885(12) 0.46990(11) 0.0436(5) Uani d . 1 . .
C C7 0.1416(6) 0.74113(18) 0.22818(17) 0.0409(8) Uani d . 1 . .
H H7A 0.1326 0.7742 0.1803 0.049 Uiso calc R 1 . .
H H7B -0.0512 0.7157 0.2324 0.049 Uiso calc R 1 . .
O O8 0.7672(4) -0.11335(12) 0.34750(13) 0.0489(6) Uani d . 1 . .
H H8 0.6119 -0.1407 0.3263 0.059 Uiso calc R 1 . .
C C8 0.5065(7) 0.4943(2) 0.39253(16) 0.0499(9) Uani d . 1 . .
H H8A 0.5503 0.5532 0.4303 0.075 Uiso calc R 1 . .
H H8B 0.5547 0.4443 0.4224 0.075 Uiso calc R 1 . .
H H8C 0.3045 0.4877 0.3727 0.075 Uiso calc R 1 . .
C C9 0.9429(6) 0.41381(17) 0.10055(15) 0.0304(7) Uani d . 1 . .
H H9A 1.0410 0.4637 0.0789 0.036 Uiso calc R 1 . .
H H9B 0.7755 0.3897 0.0607 0.036 Uiso calc R 1 . .
C C10 1.1380(6) 0.33864(17) 0.10909(16) 0.0286(6) Uani d . 1 . .
C C11 1.2673(5) 0.32889(17) 0.18610(16) 0.0283(6) Uani d . 1 . .
H H11 1.2218 0.3673 0.2350 0.034 Uiso calc R 1 . .
C C12 1.4638(5) 0.26345(17) 0.19325(16) 0.0287(6) Uani d . 1 . .
C C13 1.5267(6) 0.20702(18) 0.12191(17) 0.0351(7) Uani d . 1 . .
H H13 1.6623 0.1628 0.1261 0.042 Uiso calc R 1 . .
C C14 1.3922(6) 0.21470(18) 0.04403(17) 0.0373(7) Uani d . 1 . .
C C15 1.1980(6) 0.28043(17) 0.03803(17) 0.0327(7) Uani d . 1 . .
H H15 1.1055 0.2856 -0.0150 0.039 Uiso calc R 1 . .
C C16 1.4431(8) 0.1529(2) -0.0346(2) 0.0472(9) Uani d . 1 . .
C C17 1.7031(9) 0.0358(2) -0.0969(2) 0.0867(14) Uani d . 1 . .
H H17A 1.5272 0.0010 -0.1226 0.130 Uiso calc R 1 . .
H H17B 1.8436 -0.0066 -0.0827 0.130 Uiso calc R 1 . .
H H17C 1.7746 0.0719 -0.1363 0.130 Uiso calc R 1 . .
C C18 1.6184(6) 0.25862(18) 0.27714(16) 0.0357(7) Uani d . 1 . .
H H18A 1.7048 0.1990 0.2739 0.043 Uiso calc R 1 . .
H H18B 1.7730 0.3075 0.2904 0.043 Uiso calc R 1 . .
C C19 1.2662(5) 0.19350(18) 0.34944(16) 0.0300(7) Uani d . 1 . .
C C20 1.2295(6) 0.11288(18) 0.29360(16) 0.0338(7) Uani d . 1 . .
H H20 1.3278 0.1060 0.2454 0.041 Uiso calc R 1 . .
C C21 1.0492(6) 0.04030(18) 0.30645(16) 0.0353(7) Uani d . 1 . .
H H21 1.0240 -0.0149 0.2666 0.042 Uiso calc R 1 . .
C C22 0.9088(6) 0.04871(18) 0.37649(16) 0.0310(7) Uani d . 1 . .
C C23 0.9420(6) 0.13196(18) 0.43279(16) 0.0346(7) Uani d . 1 . .
H H23 0.8427 0.1388 0.4808 0.042 Uiso calc R 1 . .
C C24 1.1169(6) 0.20460(18) 0.41988(16) 0.0318(7) Uani d . 1 . .
C C25 0.7190(6) -0.02789(18) 0.39519(17) 0.0374(7) Uani d . 1 . .
H H25A 0.7527 -0.0311 0.4553 0.045 Uiso calc R 1 . .
H H25B 0.5194 -0.0145 0.3830 0.045 Uiso calc R 1 . .
C C26 0.9726(7) 0.3043(2) 0.53515(18) 0.0574(10) Uani d . 1 . .
H H26A 0.7749 0.2921 0.5113 0.086 Uiso calc R 1 . .
H H26B 1.0032 0.3681 0.5639 0.086 Uiso calc R 1 . .
H H26C 1.0167 0.2634 0.5750 0.086 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
C4 O1 C9 . . 117.7(2) ?
C6 C1 C2 . . 118.4(2) ?
C6 C1 C7 . . 121.0(3) ?
C2 C1 C7 . . 120.5(2) ?
C3 O2 C8 . . 116.9(2) ?
C3 C2 C1 . . 121.4(2) ?
C3 C2 H2 . . 119.3 ?
C1 C2 H2 . . 119.3 ?
C7 O3 H3 . . 109.5 ?
O2 C3 C2 . . 125.1(2) ?
O2 C3 C4 . . 115.4(2) ?
C2 C3 C4 . . 119.5(3) ?
O1 C4 C5 . . 125.8(2) ?
O1 C4 C3 . . 114.9(2) ?
C5 C4 C3 . . 119.3(2) ?
C16 O5 C17 . . 112.9(3) ?
C4 C5 C6 . . 119.9(2) ?
C4 C5 H5 . . 120.0 ?
C6 C5 H5 . . 120.0 ?
C19 O6 C18 . . 117.38(19) ?
C1 C6 C5 . . 121.4(3) ?
C1 C6 H6 . . 119.3 ?
C5 C6 H6 . . 119.3 ?
C24 O7 C26 . . 116.3(2) ?
O3 C7 C1 . . 110.5(2) ?
O3 C7 H7A . . 109.5 ?
C1 C7 H7A . . 109.5 ?
O3 C7 H7B . . 109.5 ?
C1 C7 H7B . . 109.5 ?
H7A C7 H7B . . 108.1 ?
C25 O8 H8 . . 109.5 ?
O2 C8 H8A . . 109.5 ?
O2 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
O2 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
O1 C9 C10 . . 108.8(2) ?
O1 C9 H9A . . 109.9 ?
C10 C9 H9A . . 109.9 ?
O1 C9 H9B . . 109.9 ?
C10 C9 H9B . . 109.9 ?
H9A C9 H9B . . 108.3 ?
C11 C10 C15 . . 119.4(3) ?
C11 C10 C9 . . 121.0(2) ?
C15 C10 C9 . . 119.5(2) ?
C10 C11 C12 . . 121.0(2) ?
C10 C11 H11 . . 119.5 ?
C12 C11 H11 . . 119.5 ?
C13 C12 C11 . . 119.2(2) ?
C13 C12 C18 . . 120.6(2) ?
C11 C12 C18 . . 120.1(2) ?
C12 C13 C14 . . 120.4(3) ?
C12 C13 H13 . . 119.8 ?
C14 C13 H13 . . 119.8 ?
C15 C14 C13 . . 119.7(3) ?
C15 C14 C16 . . 117.7(3) ?
C13 C14 C16 . . 122.6(3) ?
C14 C15 C10 . . 120.3(3) ?
C14 C15 H15 . . 119.8 ?
C10 C15 H15 . . 119.8 ?
O4 C16 O5 . . 123.3(3) ?
O4 C16 C14 . . 125.1(3) ?
O5 C16 C14 . . 111.6(3) ?
O5 C17 H17A . . 109.5 ?
O5 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
O5 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
O6 C18 C12 . . 113.4(2) ?
O6 C18 H18A . . 108.9 ?
C12 C18 H18A . . 108.9 ?
O6 C18 H18B . . 108.9 ?
C12 C18 H18B . . 108.9 ?
H18A C18 H18B . . 107.7 ?
C20 C19 O6 . . 125.7(2) ?
C20 C19 C24 . . 119.6(2) ?
O6 C19 C24 . . 114.6(2) ?
C19 C20 C21 . . 121.0(2) ?
C19 C20 H20 . . 119.5 ?
C21 C20 H20 . . 119.5 ?
C22 C21 C20 . . 120.2(2) ?
C22 C21 H21 . . 119.9 ?
C20 C21 H21 . . 119.9 ?
C21 C22 C23 . . 118.7(3) ?
C21 C22 C25 . . 122.7(2) ?
C23 C22 C25 . . 118.6(2) ?
C24 C23 C22 . . 121.4(2) ?
C24 C23 H23 . . 119.3 ?
C22 C23 H23 . . 119.3 ?
O7 C24 C23 . . 124.9(2) ?
O7 C24 C19 . . 116.1(2) ?
C23 C24 C19 . . 119.0(2) ?
O8 C25 C22 . . 111.7(2) ?
O8 C25 H25A . . 109.3 ?
C22 C25 H25A . . 109.3 ?
O8 C25 H25B . . 109.3 ?
C22 C25 H25B . . 109.3 ?
H25A C25 H25B . . 107.9 ?
O7 C26 H26A . . 109.5 ?
O7 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
O7 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
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 C4 . 1.366(3) ?
O1 C9 . 1.418(3) ?
C1 C6 . 1.372(3) ?
C1 C2 . 1.393(4) ?
C1 C7 . 1.506(4) ?
O2 C3 . 1.372(3) ?
O2 C8 . 1.437(3) ?
C2 C3 . 1.375(4) ?
C2 H2 . 0.9500 ?
O3 C7 . 1.422(3) ?
O3 H3 . 0.8400 ?
C3 C4 . 1.409(3) ?
O4 C16 . 1.193(4) ?
C4 C5 . 1.380(3) ?
O5 C16 . 1.339(4) ?
O5 C17 . 1.462(3) ?
C5 C6 . 1.391(4) ?
C5 H5 . 0.9500 ?
O6 C19 . 1.379(3) ?
O6 C18 . 1.434(3) ?
C6 H6 . 0.9500 ?
O7 C24 . 1.366(3) ?
O7 C26 . 1.427(3) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
O8 C25 . 1.413(3) ?
O8 H8 . 0.8400 ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C9 C10 . 1.503(4) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C10 C11 . 1.380(3) ?
C10 C15 . 1.388(3) ?
C11 C12 . 1.394(4) ?
C11 H11 . 0.9500 ?
C12 C13 . 1.383(3) ?
C12 C18 . 1.506(4) ?
C13 C14 . 1.393(4) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.387(4) ?
C14 C16 . 1.495(4) ?
C15 H15 . 0.9500 ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
C18 H18A . 0.9900 ?
C18 H18B . 0.9900 ?
C19 C20 . 1.368(3) ?
C19 C24 . 1.404(3) ?
C20 C21 . 1.402(3) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.374(3) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.401(3) ?
C22 C25 . 1.509(3) ?
C23 C24 . 1.388(4) ?
C23 H23 . 0.9500 ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C26 H26A . 0.9800 ?
C26 H26B . 0.9800 ?
C26 H26C . 0.9800 ?
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
O3 H3 O8 1_465 0.84 1.90 2.731(3) 170 yes
O8 H8 O3 1_545 0.84 1.90 2.721(3) 167 yes
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
C6 C1 C2 C3 . . . . 0.5(4) ?
C7 C1 C2 C3 . . . . 178.9(3) ?
C8 O2 C3 C2 . . . . 17.4(4) ?
C8 O2 C3 C4 . . . . -161.8(2) ?
C1 C2 C3 O2 . . . . -179.3(2) ?
C1 C2 C3 C4 . . . . -0.1(4) ?
C9 O1 C4 C5 . . . . -6.5(4) ?
C9 O1 C4 C3 . . . . 173.5(2) ?
O2 C3 C4 O1 . . . . -1.3(3) ?
C2 C3 C4 O1 . . . . 179.4(2) ?
O2 C3 C4 C5 . . . . 178.7(2) ?
C2 C3 C4 C5 . . . . -0.6(4) ?
O1 C4 C5 C6 . . . . -179.1(2) ?
C3 C4 C5 C6 . . . . 1.0(4) ?
C2 C1 C6 C5 . . . . -0.2(4) ?
C7 C1 C6 C5 . . . . -178.6(2) ?
C4 C5 C6 C1 . . . . -0.5(4) ?
C6 C1 C7 O3 . . . . -130.8(3) ?
C2 C1 C7 O3 . . . . 50.8(3) ?
C4 O1 C9 C10 . . . . 177.9(2) ?
O1 C9 C10 C11 . . . . -17.5(3) ?
O1 C9 C10 C15 . . . . 165.2(2) ?
C15 C10 C11 C12 . . . . 2.1(4) ?
C9 C10 C11 C12 . . . . -175.3(2) ?
C10 C11 C12 C13 . . . . -0.7(4) ?
C10 C11 C12 C18 . . . . 175.5(2) ?
C11 C12 C13 C14 . . . . -0.9(4) ?
C18 C12 C13 C14 . . . . -177.1(2) ?
C12 C13 C14 C15 . . . . 1.1(4) ?
C12 C13 C14 C16 . . . . -177.4(2) ?
C13 C14 C15 C10 . . . . 0.2(4) ?
C16 C14 C15 C10 . . . . 178.8(2) ?
C11 C10 C15 C14 . . . . -1.8(4) ?
C9 C10 C15 C14 . . . . 175.6(2) ?
C17 O5 C16 O4 . . . . 0.3(4) ?
C17 O5 C16 C14 . . . . 179.8(2) ?
C15 C14 C16 O4 . . . . -5.0(4) ?
C13 C14 C16 O4 . . . . 173.5(3) ?
C15 C14 C16 O5 . . . . 175.5(2) ?
C13 C14 C16 O5 . . . . -6.0(4) ?
C19 O6 C18 C12 . . . . 77.3(3) ?
C13 C12 C18 O6 . . . . -141.4(2) ?
C11 C12 C18 O6 . . . . 42.5(3) ?
C18 O6 C19 C20 . . . . -6.0(4) ?
C18 O6 C19 C24 . . . . 174.4(2) ?
O6 C19 C20 C21 . . . . 179.1(3) ?
C24 C19 C20 C21 . . . . -1.3(4) ?
C19 C20 C21 C22 . . . . -1.0(4) ?
C20 C21 C22 C23 . . . . 2.2(4) ?
C20 C21 C22 C25 . . . . -178.1(3) ?
C21 C22 C23 C24 . . . . -1.3(4) ?
C25 C22 C23 C24 . . . . 179.0(3) ?
C26 O7 C24 C23 . . . . -6.2(4) ?
C26 O7 C24 C19 . . . . 172.0(3) ?
C22 C23 C24 O7 . . . . 177.2(2) ?
C22 C23 C24 C19 . . . . -0.9(4) ?
C20 C19 C24 O7 . . . . -176.1(2) ?
O6 C19 C24 O7 . . . . 3.5(3) ?
C20 C19 C24 C23 . . . . 2.2(4) ?
O6 C19 C24 C23 . . . . -178.1(2) ?
C21 C22 C25 O8 . . . . 16.9(4) ?
C23 C22 C25 O8 . . . . -163.4(2) ?
loop_
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1 ChemSpider 24744562
