#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/63/2226379.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_2226379
loop_
_publ_author_name
'Ali, Qamar'
'Yousuf, Sammer'
'Raza Shah, Muhammad'
'Ng, Seik Weng'
_publ_section_title
;
 tert-Butyl
 2-[4-(2-{4-[(tert-butoxycarbonyl)methoxy]-3-methylphenyl}-2-propyl)-2-methylphenoxy]acetate
;
_journal_coeditor_code           CI5103
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1750
_journal_paper_doi               10.1107/S1600536810023433
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety         'C29 H40 O6'
_chemical_formula_sum            'C29 H40 O6'
_chemical_formula_weight         484.61
_chemical_name_systematic
;
tert-Butyl 2-[4-(2-{4-[(tert-butoxycarbonyl)methoxy]-
3-methylphenyl}-2-propyl)-2-methylphenoxy]acetate
;
_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                101.7820(10)
_cell_angle_beta                 97.5290(10)
_cell_angle_gamma                94.1560(10)
_cell_formula_units_Z            2
_cell_length_a                   8.3154(6)
_cell_length_b                   12.5589(8)
_cell_length_c                   13.9410(9)
_cell_measurement_reflns_used    4014
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      2.5
_cell_volume                     1405.53(16)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       'ω scans'
_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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13784
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         6428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0989P)²+0.2549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1840
_reflns_number_gt                4482
_reflns_number_total             6428
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci5103.cif
_cod_data_source_block           I
_cod_original_cell_volume        1405.52(16)
_cod_database_code               2226379
_cod_database_fobs_code          2226379
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 0.54867(16) 0.16145(12) 0.44990(9) 0.0584(4) Uani d . 1 . .
O O2 0.28231(18) 0.17998(13) 0.40617(11) 0.0644(4) Uani d . 1 . .
O O3 0.22035(16) 0.13010(10) 0.58548(10) 0.0537(3) Uani d . 1 . .
O O4 0.13940(17) 0.83903(11) 1.01874(10) 0.0608(4) Uani d . 1 . .
O O5 0.4354(2) 0.79162(18) 1.21064(11) 0.0891(6) Uani d . 1 . .
O O6 0.43525(16) 0.77133(14) 1.04833(10) 0.0665(4) Uani d . 1 . .
C C1 0.6069(3) 0.17993(18) 0.35761(14) 0.0571(5) Uani d . 1 . .
C C2 0.7872(3) 0.1715(3) 0.3802(2) 0.1093(12) Uani d . 1 . .
H H2A 0.8337 0.2275 0.4369 0.164 Uiso calc R 1 . .
H H2B 0.8384 0.1808 0.3242 0.164 Uiso calc R 1 . .
H H2C 0.8044 0.1010 0.3939 0.164 Uiso calc R 1 . .
C C3 0.5730(4) 0.29242(19) 0.34262(19) 0.0811(7) Uani d . 1 . .
H H3A 0.6249 0.3465 0.3994 0.122 Uiso calc R 1 . .
H H3B 0.4575 0.2972 0.3344 0.122 Uiso calc R 1 . .
H H3C 0.6150 0.3051 0.2846 0.122 Uiso calc R 1 . .
C C4 0.5265(4) 0.0919(2) 0.27129(18) 0.0882(8) Uani d . 1 . .
H H4A 0.4108 0.0961 0.2625 0.132 Uiso calc R 1 . .
H H4B 0.5486 0.0216 0.2839 0.132 Uiso calc R 1 . .
H H4C 0.5685 0.1016 0.2124 0.132 Uiso calc R 1 . .
C C5 0.3936(2) 0.16414(14) 0.46314(13) 0.0459(4) Uani d . 1 . .
C C6 0.3813(2) 0.14131(16) 0.56480(14) 0.0516(4) Uani d . 1 . .
H H6A 0.4307 0.0747 0.5700 0.062 Uiso calc R 1 . .
H H6B 0.4434 0.2005 0.6146 0.062 Uiso calc R 1 . .
C C7 0.1432(2) 0.22212(13) 0.61535(12) 0.0424(4) Uani d . 1 . .
C C8 0.2100(2) 0.32846(15) 0.62278(14) 0.0501(4) Uani d . 1 . .
H H8 0.3146 0.3418 0.6082 0.060 Uiso calc R 1 . .
C C9 0.1196(2) 0.41480(14) 0.65211(14) 0.0506(4) Uani d . 1 . .
H H9 0.1661 0.4860 0.6585 0.061 Uiso calc R 1 . .
C C10 -0.0379(2) 0.39793(13) 0.67218(12) 0.0429(4) Uani d . 1 . .
C C11 -0.0997(2) 0.29071(14) 0.66524(12) 0.0432(4) Uani d . 1 . .
H H11 -0.2045 0.2775 0.6795 0.052 Uiso calc R 1 . .
C C12 -0.0121(2) 0.20183(13) 0.63788(12) 0.0423(4) Uani d . 1 . .
C C13 -0.0854(3) 0.08640(15) 0.63031(16) 0.0593(5) Uani d . 1 . .
H H13A -0.1955 0.0875 0.6441 0.089 Uiso calc R 1 . .
H H13B -0.0223 0.0540 0.6774 0.089 Uiso calc R 1 . .
H H13C -0.0851 0.0443 0.5646 0.089 Uiso calc R 1 . .
C C14 -0.1407(2) 0.49513(14) 0.69162(14) 0.0480(4) Uani d . 1 . .
C C15 -0.3066(2) 0.46110(18) 0.7189(2) 0.0755(7) Uani d . 1 . .
H H15A -0.3641 0.4036 0.6669 0.113 Uiso calc R 1 . .
H H15B -0.3691 0.5228 0.7274 0.113 Uiso calc R 1 . .
H H15C -0.2904 0.4356 0.7796 0.113 Uiso calc R 1 . .
C C16 -0.1702(3) 0.53592(18) 0.59406(15) 0.0711(7) Uani d . 1 . .
H H16A -0.0673 0.5558 0.5749 0.107 Uiso calc R 1 . .
H H16B -0.2309 0.5985 0.6037 0.107 Uiso calc R 1 . .
H H16C -0.2308 0.4788 0.5429 0.107 Uiso calc R 1 . .
C C17 -0.0548(2) 0.58614(13) 0.77766(12) 0.0403(4) Uani d . 1 . .
C C18 -0.0610(2) 0.69584(13) 0.77638(12) 0.0402(4) Uani d . 1 . .
H H18 -0.1110 0.7143 0.7192 0.048 Uiso calc R 1 . .
C C19 0.0042(2) 0.77945(13) 0.85692(12) 0.0420(4) Uani d . 1 . .
C C20 0.0800(2) 0.75110(14) 0.94170(13) 0.0445(4) Uani d . 1 . .
C C21 0.0898(2) 0.64272(16) 0.94550(14) 0.0522(4) Uani d . 1 . .
H H21 0.1415 0.6243 1.0023 0.063 Uiso calc R 1 . .
C C22 0.0220(2) 0.56143(15) 0.86392(14) 0.0494(4) Uani d . 1 . .
H H22 0.0281 0.4886 0.8671 0.059 Uiso calc R 1 . .
C C23 -0.0095(3) 0.89746(16) 0.85277(17) 0.0642(6) Uani d . 1 . .
H H23A 0.0977 0.9358 0.8633 0.096 Uiso calc R 1 . .
H H23B -0.0696 0.9303 0.9034 0.096 Uiso calc R 1 . .
H H23C -0.0651 0.9015 0.7890 0.096 Uiso calc R 1 . .
C C24 0.1975(2) 0.8205(2) 1.11273(14) 0.0632(6) Uani d . 1 . .
H H24A 0.1263 0.7618 1.1251 0.076 Uiso calc R 1 . .
H H24B 0.1881 0.8857 1.1619 0.076 Uiso calc R 1 . .
C C25 0.3708(2) 0.79182(16) 1.12921(13) 0.0527(5) Uani d . 1 . .
C C26 0.6032(2) 0.7409(2) 1.04549(17) 0.0702(6) Uani d . 1 . .
C C27 0.6246(5) 0.6415(3) 1.0903(3) 0.1357(14) Uani d . 1 . .
H H27A 0.6150 0.6602 1.1595 0.203 Uiso calc R 1 . .
H H27B 0.7303 0.6178 1.0827 0.203 Uiso calc R 1 . .
H H27C 0.5419 0.5836 1.0572 0.203 Uiso calc R 1 . .
C C28 0.7205(4) 0.8347(3) 1.1020(3) 0.1313(15) Uani d . 1 . .
H H28A 0.7017 0.8982 1.0754 0.197 Uiso calc R 1 . .
H H28B 0.8299 0.8172 1.0967 0.197 Uiso calc R 1 . .
H H28C 0.7055 0.8493 1.1704 0.197 Uiso calc R 1 . .
C C29 0.6096(4) 0.7084(4) 0.9371(2) 0.1321(15) Uani d . 1 . .
H H29A 0.5931 0.7701 0.9073 0.198 Uiso calc R 1 . .
H H29B 0.5257 0.6502 0.9072 0.198 Uiso calc R 1 . .
H H29C 0.7142 0.6842 0.9270 0.198 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
C5 O1 C1 . . 122.52(14) ?
C7 O3 C6 . . 119.71(14) ?
C20 O4 C24 . . 119.61(16) ?
C25 O6 C26 . . 123.23(16) ?
O1 C1 C4 . . 109.56(18) ?
O1 C1 C2 . . 101.98(16) ?
C4 C1 C2 . . 111.8(2) ?
O1 C1 C3 . . 109.83(17) ?
C4 C1 C3 . . 111.7(2) ?
C2 C1 C3 . . 111.5(2) ?
C1 C2 H2A . . 109.5 ?
C1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
C1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
C1 C3 H3A . . 109.5 ?
C1 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
C1 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
C1 C4 H4A . . 109.5 ?
C1 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C1 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
O2 C5 O1 . . 127.28(17) ?
O2 C5 C6 . . 125.41(17) ?
O1 C5 C6 . . 107.31(15) ?
O3 C6 C5 . . 113.92(15) ?
O3 C6 H6A . . 108.8 ?
C5 C6 H6A . . 108.8 ?
O3 C6 H6B . . 108.8 ?
C5 C6 H6B . . 108.8 ?
H6A C6 H6B . . 107.7 ?
O3 C7 C12 . . 114.91(15) ?
O3 C7 C8 . . 124.60(16) ?
C12 C7 C8 . . 120.48(15) ?
C7 C8 C9 . . 119.50(17) ?
C7 C8 H8 . . 120.2 ?
C9 C8 H8 . . 120.2 ?
C10 C9 C8 . . 121.84(16) ?
C10 C9 H9 . . 119.1 ?
C8 C9 H9 . . 119.1 ?
C9 C10 C11 . . 116.96(15) ?
C9 C10 C14 . . 119.77(15) ?
C11 C10 C14 . . 123.03(15) ?
C10 C11 C12 . . 123.05(16) ?
C10 C11 H11 . . 118.5 ?
C12 C11 H11 . . 118.5 ?
C7 C12 C11 . . 118.11(15) ?
C7 C12 C13 . . 120.80(15) ?
C11 C12 C13 . . 121.08(16) ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C15 C14 C17 . . 106.90(16) ?
C15 C14 C10 . . 111.80(15) ?
C17 C14 C10 . . 111.47(14) ?
C15 C14 C16 . . 108.36(18) ?
C17 C14 C16 . . 111.53(15) ?
C10 C14 C16 . . 106.79(15) ?
C14 C15 H15A . . 109.5 ?
C14 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C14 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C14 C16 H16A . . 109.5 ?
C14 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C14 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C18 C17 C22 . . 117.09(15) ?
C18 C17 C14 . . 121.98(15) ?
C22 C17 C14 . . 120.75(15) ?
C17 C18 C19 . . 122.83(15) ?
C17 C18 H18 . . 118.6 ?
C19 C18 H18 . . 118.6 ?
C20 C19 C18 . . 118.19(15) ?
C20 C19 C23 . . 120.99(16) ?
C18 C19 C23 . . 120.81(16) ?
C21 C20 O4 . . 124.86(16) ?
C21 C20 C19 . . 120.66(16) ?
O4 C20 C19 . . 114.47(15) ?
C20 C21 C22 . . 119.52(16) ?
C20 C21 H21 . . 120.2 ?
C22 C21 H21 . . 120.2 ?
C21 C22 C17 . . 121.70(16) ?
C21 C22 H22 . . 119.2 ?
C17 C22 H22 . . 119.2 ?
C19 C23 H23A . . 109.5 ?
C19 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C19 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
O4 C24 C25 . . 116.98(17) ?
O4 C24 H24A . . 108.1 ?
C25 C24 H24A . . 108.1 ?
O4 C24 H24B . . 108.1 ?
C25 C24 H24B . . 108.1 ?
H24A C24 H24B . . 107.3 ?
O5 C25 O6 . . 126.65(19) ?
O5 C25 C24 . . 120.14(18) ?
O6 C25 C24 . . 113.20(16) ?
O6 C26 C28 . . 109.1(2) ?
O6 C26 C29 . . 102.79(19) ?
C28 C26 C29 . . 116.1(3) ?
O6 C26 C27 . . 109.7(2) ?
C28 C26 C27 . . 110.2(3) ?
C29 C26 C27 . . 108.5(3) ?
C26 C27 H27A . . 109.5 ?
C26 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C26 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C26 C28 H28A . . 109.5 ?
C26 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C26 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C26 C29 H29A . . 109.5 ?
C26 C29 H29B . . 109.5 ?
H29A C29 H29B . . 109.5 ?
C26 C29 H29C . . 109.5 ?
H29A C29 H29C . . 109.5 ?
H29B C29 H29C . . 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 C5 . 1.328(2) ?
O1 C1 . 1.488(2) ?
O2 C5 . 1.194(2) ?
O3 C7 . 1.379(2) ?
O3 C6 . 1.409(2) ?
O4 C20 . 1.384(2) ?
O4 C24 . 1.407(3) ?
O5 C25 . 1.191(2) ?
O6 C25 . 1.298(2) ?
O6 C26 . 1.478(2) ?
C1 C4 . 1.502(3) ?
C1 C2 . 1.507(3) ?
C1 C3 . 1.511(3) ?
C2 H2A . 0.96 ?
C2 H2B . 0.96 ?
C2 H2C . 0.96 ?
C3 H3A . 0.96 ?
C3 H3B . 0.96 ?
C3 H3C . 0.96 ?
C4 H4A . 0.96 ?
C4 H4B . 0.96 ?
C4 H4C . 0.96 ?
C5 C6 . 1.517(3) ?
C6 H6A . 0.97 ?
C6 H6B . 0.97 ?
C7 C12 . 1.387(2) ?
C7 C8 . 1.387(3) ?
C8 C9 . 1.388(3) ?
C8 H8 . 0.93 ?
C9 C10 . 1.385(3) ?
C9 H9 . 0.93 ?
C10 C11 . 1.386(2) ?
C10 C14 . 1.540(2) ?
C11 C12 . 1.392(2) ?
C11 H11 . 0.93 ?
C12 C13 . 1.509(2) ?
C13 H13A . 0.96 ?
C13 H13B . 0.96 ?
C13 H13C . 0.96 ?
C14 C15 . 1.533(3) ?
C14 C17 . 1.534(2) ?
C14 C16 . 1.545(3) ?
C15 H15A . 0.96 ?
C15 H15B . 0.96 ?
C15 H15C . 0.96 ?
C16 H16A . 0.96 ?
C16 H16B . 0.96 ?
C16 H16C . 0.96 ?
C17 C18 . 1.386(2) ?
C17 C22 . 1.389(2) ?
C18 C19 . 1.391(2) ?
C18 H18 . 0.93 ?
C19 C20 . 1.389(2) ?
C19 C23 . 1.507(3) ?
C20 C21 . 1.381(3) ?
C21 C22 . 1.389(3) ?
C21 H21 . 0.93 ?
C22 H22 . 0.93 ?
C23 H23A . 0.96 ?
C23 H23B . 0.96 ?
C23 H23C . 0.96 ?
C24 C25 . 1.510(3) ?
C24 H24A . 0.97 ?
C24 H24B . 0.97 ?
C26 C28 . 1.488(4) ?
C26 C29 . 1.492(4) ?
C26 C27 . 1.517(5) ?
C27 H27A . 0.96 ?
C27 H27B . 0.96 ?
C27 H27C . 0.96 ?
C28 H28A . 0.96 ?
C28 H28B . 0.96 ?
C28 H28C . 0.96 ?
C29 H29A . 0.96 ?
C29 H29B . 0.96 ?
C29 H29C . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 O1 C1 C4 . . . . -62.9(2) ?
C5 O1 C1 C2 . . . . 178.6(2) ?
C5 O1 C1 C3 . . . . 60.2(3) ?
C1 O1 C5 O2 . . . . 0.6(3) ?
C1 O1 C5 C6 . . . . 179.73(16) ?
C7 O3 C6 C5 . . . . -80.1(2) ?
O2 C5 C6 O3 . . . . 5.4(3) ?
O1 C5 C6 O3 . . . . -173.69(15) ?
C6 O3 C7 C12 . . . . -177.31(15) ?
C6 O3 C7 C8 . . . . 3.2(3) ?
O3 C7 C8 C9 . . . . 178.89(17) ?
C12 C7 C8 C9 . . . . -0.6(3) ?
C7 C8 C9 C10 . . . . -1.5(3) ?
C8 C9 C10 C11 . . . . 2.3(3) ?
C8 C9 C10 C14 . . . . -172.32(17) ?
C9 C10 C11 C12 . . . . -1.1(3) ?
C14 C10 C11 C12 . . . . 173.34(16) ?
O3 C7 C12 C11 . . . . -177.78(14) ?
C8 C7 C12 C11 . . . . 1.8(3) ?
O3 C7 C12 C13 . . . . 0.7(2) ?
C8 C7 C12 C13 . . . . -179.79(18) ?
C10 C11 C12 C7 . . . . -0.9(3) ?
C10 C11 C12 C13 . . . . -179.34(17) ?
C9 C10 C14 C15 . . . . -176.28(18) ?
C11 C10 C14 C15 . . . . 9.4(3) ?
C9 C10 C14 C17 . . . . -56.7(2) ?
C11 C10 C14 C17 . . . . 129.00(18) ?
C9 C10 C14 C16 . . . . 65.4(2) ?
C11 C10 C14 C16 . . . . -109.0(2) ?
C15 C14 C17 C18 . . . . -95.7(2) ?
C10 C14 C17 C18 . . . . 141.89(16) ?
C16 C14 C17 C18 . . . . 22.6(2) ?
C15 C14 C17 C22 . . . . 79.1(2) ?
C10 C14 C17 C22 . . . . -43.3(2) ?
C16 C14 C17 C22 . . . . -162.58(17) ?
C22 C17 C18 C19 . . . . -0.6(3) ?
C14 C17 C18 C19 . . . . 174.44(15) ?
C17 C18 C19 C20 . . . . 0.6(3) ?
C17 C18 C19 C23 . . . . -178.41(17) ?
C24 O4 C20 C21 . . . . -8.0(3) ?
C24 O4 C20 C19 . . . . 170.98(16) ?
C18 C19 C20 C21 . . . . 0.0(3) ?
C23 C19 C20 C21 . . . . 178.97(18) ?
C18 C19 C20 O4 . . . . -179.11(15) ?
C23 C19 C20 O4 . . . . -0.1(2) ?
O4 C20 C21 C22 . . . . 178.45(17) ?
C19 C20 C21 C22 . . . . -0.5(3) ?
C20 C21 C22 C17 . . . . 0.6(3) ?
C18 C17 C22 C21 . . . . 0.0(3) ?
C14 C17 C22 C21 . . . . -175.09(17) ?
C20 O4 C24 C25 . . . . 82.9(2) ?
C26 O6 C25 O5 . . . . 1.7(4) ?
C26 O6 C25 C24 . . . . -179.7(2) ?
O4 C24 C25 O5 . . . . 168.5(2) ?
O4 C24 C25 O6 . . . . -10.2(3) ?
C25 O6 C26 C28 . . . . -65.1(3) ?
C25 O6 C26 C29 . . . . 171.0(3) ?
C25 O6 C26 C27 . . . . 55.7(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24745351
