#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/00/7150060.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7150060
loop_
_publ_author_name
'Foot, Jonathan S.'
'Giblin, Gerard M. P.'
'Whitwood, A. C.'
'Taylor, R. J. K.'
_publ_section_title
;
 Unexpected Z-stereoselectivity in the Ramberg-Bäcklund reaction of
 diarylsulfones leading to cis-stilbenes: the effect of aryl
 substituents and application in the synthesis of the integrastatin
 nucleus.
;
_journal_issue                   5
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              756
_journal_page_last               763
_journal_paper_doi               10.1039/b418426b
_journal_volume                  3
_journal_year                    2005
_chemical_formula_moiety         'C17 H14 O3'
_chemical_formula_sum            'C17 H14 O3'
_chemical_formula_weight         266.28
_chemical_name_systematic
;
?
;
_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                100.325(2)
_cell_angle_beta                 90.360(2)
_cell_angle_gamma                99.592(2)
_cell_formula_units_Z            4
_cell_length_a                   9.2508(9)
_cell_length_b                   9.3130(9)
_cell_length_c                   15.5363(15)
_cell_measurement_reflns_used    1679
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      23.23
_cell_measurement_theta_min      2.23
_cell_volume                     1297.5(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      115(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10629
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03; (Sheldrick)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         4551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0427
_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)+(0.0368P)²+0.3314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0917
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                3241
_reflns_number_total             4551
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b418426b.txt
_cod_data_source_block           rjt0413m
_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7150060
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4213(2) 0.7519(2) 0.34423(13) 0.0210(5) Uani 1 1 d . . .
C2 C 0.4733(2) 0.7408(2) 0.43529(13) 0.0195(5) Uani 1 1 d . . .
C3 C 0.5924(2) 0.6721(2) 0.44741(14) 0.0236(5) Uani 1 1 d . . .
H3 H 0.6409 0.6299 0.3979 0.028 Uiso 1 1 calc R . .
C4 C 0.6410(2) 0.6645(2) 0.53031(14) 0.0277(5) Uani 1 1 d . . .
H4 H 0.7224 0.6171 0.5376 0.033 Uiso 1 1 calc R . .
C5 C 0.5711(2) 0.7259(2) 0.60311(14) 0.0279(5) Uani 1 1 d . . .
H5 H 0.6052 0.7213 0.6602 0.033 Uiso 1 1 calc R . .
C6 C 0.4521(2) 0.7935(2) 0.59261(13) 0.0255(5) Uani 1 1 d . . .
H6 H 0.4045 0.8356 0.6425 0.031 Uiso 1 1 calc R . .
C7 C 0.4014(2) 0.8005(2) 0.50891(13) 0.0221(5) Uani 1 1 d . . .
C8 C 0.2677(2) 0.8653(2) 0.49765(13) 0.0230(5) Uani 1 1 d . . .
C9 C 0.2062(2) 0.8376(2) 0.40367(13) 0.0218(5) Uani 1 1 d . . .
C10 C 0.1315(2) 0.6771(2) 0.38176(12) 0.0206(5) Uani 1 1 d . . .
C11 C -0.0076(2) 0.6291(2) 0.41042(13) 0.0264(5) Uani 1 1 d . . .
H11 H -0.0577 0.6985 0.4451 0.032 Uiso 1 1 calc R . .
C12 C -0.0739(2) 0.4823(3) 0.38924(14) 0.0296(5) Uani 1 1 d . . .
H12 H -0.1682 0.4509 0.4100 0.035 Uiso 1 1 calc R . .
C13 C -0.0022(2) 0.3813(2) 0.33758(14) 0.0286(5) Uani 1 1 d . . .
H13 H -0.0481 0.2806 0.3223 0.034 Uiso 1 1 calc R . .
C14 C 0.1355(2) 0.4257(2) 0.30801(13) 0.0247(5) Uani 1 1 d . . .
H14 H 0.1837 0.3564 0.2717 0.030 Uiso 1 1 calc R . .
C15 C 0.2030(2) 0.5722(2) 0.33182(12) 0.0201(5) Uani 1 1 d . . .
C16 C 0.5428(2) 0.7929(2) 0.28438(13) 0.0262(5) Uani 1 1 d . . .
H16A H 0.5003 0.8042 0.2285 0.039 Uiso 1 1 calc R . .
H16B H 0.6030 0.7148 0.2740 0.039 Uiso 1 1 calc R . .
H16C H 0.6039 0.8866 0.3117 0.039 Uiso 1 1 calc R . .
C17 C 0.1093(2) 0.9470(2) 0.38875(15) 0.0283(5) Uani 1 1 d . . .
H17A H 0.1655 1.0478 0.4027 0.043 Uiso 1 1 calc R . .
H17B H 0.0251 0.9385 0.4266 0.043 Uiso 1 1 calc R . .
H17C H 0.0745 0.9258 0.3273 0.043 Uiso 1 1 calc R . .
O1 O 0.32940(15) 0.85918(15) 0.34759(9) 0.0221(3) Uani 1 1 d . . .
O2 O 0.34180(15) 0.60947(15) 0.30163(8) 0.0219(3) Uani 1 1 d . . .
O3 O 0.20678(17) 0.92602(19) 0.55927(10) 0.0375(4) Uani 1 1 d . . .
C18 C 0.2640(2) 0.9137(2) 1.07535(12) 0.0177(4) Uani 1 1 d . . .
C19 C 0.1279(2) 0.7962(2) 1.07540(13) 0.0178(4) Uani 1 1 d . . .
C20 C 0.0989(2) 0.7263(2) 1.14682(13) 0.0216(5) Uani 1 1 d . . .
H20 H 0.1674 0.7479 1.1951 0.026 Uiso 1 1 calc R . .
C21 C -0.0289(2) 0.6256(2) 1.14820(14) 0.0244(5) Uani 1 1 d . . .
H21 H -0.0476 0.5788 1.1975 0.029 Uiso 1 1 calc R . .
C22 C -0.1299(2) 0.5924(2) 1.07805(14) 0.0249(5) Uani 1 1 d . . .
H22 H -0.2186 0.5251 1.0800 0.030 Uiso 1 1 calc R . .
C23 C -0.1012(2) 0.6574(2) 1.00569(14) 0.0224(5) Uani 1 1 d . . .
H23 H -0.1692 0.6333 0.9571 0.027 Uiso 1 1 calc R . .
C24 C 0.0277(2) 0.7588(2) 1.00354(13) 0.0183(4) Uani 1 1 d . . .
C25 C 0.0629(2) 0.8203(2) 0.92311(13) 0.0180(4) Uani 1 1 d . . .
C26 C 0.2178(2) 0.9063(2) 0.92313(12) 0.0183(5) Uani 1 1 d . . .
C27 C 0.3218(2) 0.7951(2) 0.90666(13) 0.0182(5) Uani 1 1 d . . .
C28 C 0.3364(2) 0.7135(2) 0.82359(13) 0.0199(5) Uani 1 1 d . . .
H28 H 0.2789 0.7265 0.7756 0.024 Uiso 1 1 calc R . .
C29 C 0.4329(2) 0.6142(2) 0.80989(14) 0.0241(5) Uani 1 1 d . . .
H29 H 0.4414 0.5591 0.7530 0.029 Uiso 1 1 calc R . .
C30 C 0.5177(2) 0.5955(2) 0.87988(14) 0.0242(5) Uani 1 1 d . . .
H30 H 0.5860 0.5291 0.8704 0.029 Uiso 1 1 calc R . .
C31 C 0.5034(2) 0.6723(2) 0.96283(14) 0.0216(5) Uani 1 1 d . . .
H31 H 0.5612 0.6587 1.0105 0.026 Uiso 1 1 calc R . .
C32 C 0.4039(2) 0.7700(2) 0.97641(13) 0.0185(5) Uani 1 1 d . . .
C33 C 0.2950(2) 1.0231(2) 1.15980(13) 0.0215(5) Uani 1 1 d . . .
H33A H 0.3806 1.0978 1.1537 0.032 Uiso 1 1 calc R . .
H33B H 0.3150 0.9711 1.2070 0.032 Uiso 1 1 calc R . .
H33C H 0.2097 1.0716 1.1738 0.032 Uiso 1 1 calc R . .
C34 C 0.2320(2) 1.0125(2) 0.85926(13) 0.0244(5) Uani 1 1 d . . .
H34A H 0.1638 1.0825 0.8740 0.037 Uiso 1 1 calc R . .
H34B H 0.2087 0.9568 0.7997 0.037 Uiso 1 1 calc R . .
H34C H 0.3327 1.0671 0.8627 0.037 Uiso 1 1 calc R . .
O4 O 0.25147(14) 0.99668(14) 1.00897(8) 0.0188(3) Uani 1 1 d . . .
O5 O 0.39148(14) 0.84110(15) 1.06108(8) 0.0205(3) Uani 1 1 d . . .
O6 O -0.02032(16) 0.79594(17) 0.85959(9) 0.0290(4) Uani 1 1 d . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 109.26(15) . . ?
O1 C1 C16 106.32(16) . . ?
O2 C1 C16 105.93(16) . . ?
O1 C1 C2 111.32(16) . . ?
O2 C1 C2 109.33(15) . . ?
C16 C1 C2 114.44(17) . . ?
C3 C2 C7 118.85(19) . . ?
C3 C2 C1 121.03(18) . . ?
C7 C2 C1 120.11(19) . . ?
C4 C3 C2 120.9(2) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 120.1(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0(2) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.2(2) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C6 C7 C2 119.9(2) . . ?
C6 C7 C8 120.06(19) . . ?
C2 C7 C8 120.00(18) . . ?
O3 C8 C7 122.35(19) . . ?
O3 C8 C9 122.8(2) . . ?
C7 C8 C9 114.62(17) . . ?
O1 C9 C17 106.32(16) . . ?
O1 C9 C10 108.78(16) . . ?
C17 C9 C10 114.04(17) . . ?
O1 C9 C8 107.39(16) . . ?
C17 C9 C8 112.73(17) . . ?
C10 C9 C8 107.34(16) . . ?
C11 C10 C15 118.01(19) . . ?
C11 C10 C9 122.20(19) . . ?
C15 C10 C9 119.78(18) . . ?
C12 C11 C10 121.2(2) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 119.6(2) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.4(2) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
O2 C15 C14 116.81(18) . . ?
O2 C15 C10 121.98(18) . . ?
C14 C15 C10 121.18(19) . . ?
C1 C16 H16A 109.5 . . ?
C1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C1 O1 C9 113.86(15) . . ?
C15 O2 C1 114.70(15) . . ?
O4 C18 O5 109.47(15) . . ?
O4 C18 C33 106.66(16) . . ?
O5 C18 C33 106.46(15) . . ?
O4 C18 C19 110.98(15) . . ?
O5 C18 C19 108.87(15) . . ?
C33 C18 C19 114.25(16) . . ?
C20 C19 C24 118.74(18) . . ?
C20 C19 C18 121.00(17) . . ?
C24 C19 C18 120.24(17) . . ?
C21 C20 C19 120.56(19) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 120.5(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.16(19) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 120.23(18) . . ?
C23 C24 C25 119.84(18) . . ?
C19 C24 C25 119.83(18) . . ?
O6 C25 C24 123.25(19) . . ?
O6 C25 C26 122.02(18) . . ?
C24 C25 C26 114.53(17) . . ?
O4 C26 C34 106.08(16) . . ?
O4 C26 C27 109.05(15) . . ?
C34 C26 C27 113.42(16) . . ?
O4 C26 C25 107.88(15) . . ?
C34 C26 C25 112.42(17) . . ?
C27 C26 C25 107.81(16) . . ?
C32 C27 C28 118.15(18) . . ?
C32 C27 C26 119.71(17) . . ?
C28 C27 C26 122.13(18) . . ?
C29 C28 C27 121.16(19) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C30 119.55(19) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 120.5(2) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 119.60(19) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
O5 C32 C31 117.12(17) . . ?
O5 C32 C27 121.93(18) . . ?
C31 C32 C27 120.95(19) . . ?
C18 C33 H33A 109.5 . . ?
C18 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C18 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C34 H34A 109.5 . . ?
C26 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C26 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C18 O4 C26 113.46(14) . . ?
C32 O5 C18 114.87(14) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.410(2) . ?
C1 O2 1.446(2) . ?
C1 C16 1.507(3) . ?
C1 C2 1.518(3) . ?
C2 C3 1.390(3) . ?
C2 C7 1.401(3) . ?
C3 C4 1.379(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.379(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.487(3) . ?
C8 O3 1.213(2) . ?
C8 C9 1.526(3) . ?
C9 O1 1.448(2) . ?
C9 C17 1.510(3) . ?
C9 C10 1.516(3) . ?
C10 C11 1.393(3) . ?
C10 C15 1.394(3) . ?
C11 C12 1.382(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(3) . ?
C14 H14 0.9500 . ?
C15 O2 1.381(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O4 1.410(2) . ?
C18 O5 1.453(2) . ?
C18 C33 1.503(3) . ?
C18 C19 1.525(3) . ?
C19 C20 1.389(3) . ?
C19 C24 1.402(3) . ?
C20 C21 1.384(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.377(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.397(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.481(3) . ?
C25 O6 1.213(2) . ?
C25 C26 1.521(3) . ?
C26 O4 1.445(2) . ?
C26 C34 1.514(3) . ?
C26 C27 1.518(3) . ?
C27 C32 1.395(3) . ?
C27 C28 1.395(3) . ?
C28 C29 1.380(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.376(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(3) . ?
C31 H31 0.9500 . ?
C32 O5 1.377(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
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O1 C1 C2 C3 -163.31(18) . . . . ?
O2 C1 C2 C3 75.9(2) . . . . ?
C16 C1 C2 C3 -42.7(3) . . . . ?
O1 C1 C2 C7 16.6(3) . . . . ?
O2 C1 C2 C7 -104.2(2) . . . . ?
C16 C1 C2 C7 137.2(2) . . . . ?
C7 C2 C3 C4 -1.0(3) . . . . ?
C1 C2 C3 C4 178.87(18) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C4 C5 C6 C7 0.1(3) . . . . ?
C5 C6 C7 C2 -1.2(3) . . . . ?
C5 C6 C7 C8 176.27(19) . . . . ?
C3 C2 C7 C6 1.6(3) . . . . ?
C1 C2 C7 C6 -178.26(18) . . . . ?
C3 C2 C7 C8 -175.82(18) . . . . ?
C1 C2 C7 C8 4.3(3) . . . . ?
C6 C7 C8 O3 7.0(3) . . . . ?
C2 C7 C8 O3 -175.5(2) . . . . ?
C6 C7 C8 C9 -167.95(18) . . . . ?
C2 C7 C8 C9 9.5(3) . . . . ?
O3 C8 C9 O1 142.8(2) . . . . ?
C7 C8 C9 O1 -42.2(2) . . . . ?
O3 C8 C9 C17 26.0(3) . . . . ?
C7 C8 C9 C17 -159.02(17) . . . . ?
O3 C8 C9 C10 -100.4(2) . . . . ?
C7 C8 C9 C10 74.6(2) . . . . ?
O1 C9 C10 C11 -165.70(18) . . . . ?
C17 C9 C10 C11 -47.2(3) . . . . ?
C8 C9 C10 C11 78.4(2) . . . . ?
O1 C9 C10 C15 14.7(2) . . . . ?
C17 C9 C10 C15 133.2(2) . . . . ?
C8 C9 C10 C15 -101.2(2) . . . . ?
C15 C10 C11 C12 -0.8(3) . . . . ?
C9 C10 C11 C12 179.66(19) . . . . ?
C10 C11 C12 C13 -1.0(3) . . . . ?
C11 C12 C13 C14 0.8(3) . . . . ?
C12 C13 C14 C15 1.2(3) . . . . ?
C13 C14 C15 O2 178.80(18) . . . . ?
C13 C14 C15 C10 -3.0(3) . . . . ?
C11 C10 C15 O2 -179.11(17) . . . . ?
C9 C10 C15 O2 0.5(3) . . . . ?
C11 C10 C15 C14 2.8(3) . . . . ?
C9 C10 C15 C14 -177.64(18) . . . . ?
O2 C1 O1 C9 66.78(19) . . . . ?
C16 C1 O1 C9 -179.31(16) . . . . ?
C2 C1 O1 C9 -54.1(2) . . . . ?
C17 C9 O1 C1 -171.77(16) . . . . ?
C10 C9 O1 C1 -48.6(2) . . . . ?
C8 C9 O1 C1 67.3(2) . . . . ?
C14 C15 O2 C1 -165.91(17) . . . . ?
C10 C15 O2 C1 15.9(2) . . . . ?
O1 C1 O2 C15 -47.7(2) . . . . ?
C16 C1 O2 C15 -161.81(16) . . . . ?
C2 C1 O2 C15 74.4(2) . . . . ?
O4 C18 C19 C20 -164.04(17) . . . . ?
O5 C18 C19 C20 75.4(2) . . . . ?
C33 C18 C19 C20 -43.4(2) . . . . ?
O4 C18 C19 C24 14.7(2) . . . . ?
O5 C18 C19 C24 -105.89(19) . . . . ?
C33 C18 C19 C24 135.28(19) . . . . ?
C24 C19 C20 C21 -2.2(3) . . . . ?
C18 C19 C20 C21 176.51(18) . . . . ?
C19 C20 C21 C22 0.2(3) . . . . ?
C20 C21 C22 C23 1.6(3) . . . . ?
C21 C22 C23 C24 -1.3(3) . . . . ?
C22 C23 C24 C19 -0.7(3) . . . . ?
C22 C23 C24 C25 175.69(18) . . . . ?
C20 C19 C24 C23 2.4(3) . . . . ?
C18 C19 C24 C23 -176.30(17) . . . . ?
C20 C19 C24 C25 -173.94(17) . . . . ?
C18 C19 C24 C25 7.3(3) . . . . ?
C23 C24 C25 O6 5.8(3) . . . . ?
C19 C24 C25 O6 -177.85(19) . . . . ?
C23 C24 C25 C26 -169.25(18) . . . . ?
C19 C24 C25 C26 7.1(3) . . . . ?
O6 C25 C26 O4 143.04(18) . . . . ?
C24 C25 C26 O4 -41.9(2) . . . . ?
O6 C25 C26 C34 26.4(3) . . . . ?
C24 C25 C26 C34 -158.48(17) . . . . ?
O6 C25 C26 C27 -99.3(2) . . . . ?
C24 C25 C26 C27 75.8(2) . . . . ?
O4 C26 C27 C32 14.7(2) . . . . ?
C34 C26 C27 C32 132.70(19) . . . . ?
C25 C26 C27 C32 -102.2(2) . . . . ?
O4 C26 C27 C28 -166.65(17) . . . . ?
C34 C26 C27 C28 -48.7(3) . . . . ?
C25 C26 C27 C28 76.5(2) . . . . ?
C32 C27 C28 C29 -2.2(3) . . . . ?
C26 C27 C28 C29 179.19(19) . . . . ?
C27 C28 C29 C30 -0.3(3) . . . . ?
C28 C29 C30 C31 1.6(3) . . . . ?
C29 C30 C31 C32 -0.4(3) . . . . ?
C30 C31 C32 O5 178.40(17) . . . . ?
C30 C31 C32 C27 -2.2(3) . . . . ?
C28 C27 C32 O5 -177.21(17) . . . . ?
C26 C27 C32 O5 1.5(3) . . . . ?
C28 C27 C32 C31 3.4(3) . . . . ?
C26 C27 C32 C31 -177.92(18) . . . . ?
O5 C18 O4 C26 66.62(19) . . . . ?
C33 C18 O4 C26 -178.58(15) . . . . ?
C19 C18 O4 C26 -53.6(2) . . . . ?
C34 C26 O4 C18 -171.37(16) . . . . ?
C27 C26 O4 C18 -48.9(2) . . . . ?
C25 C26 O4 C18 67.95(19) . . . . ?
C31 C32 O5 C18 -166.13(16) . . . . ?
C27 C32 O5 C18 14.5(3) . . . . ?
O4 C18 O5 C32 -46.9(2) . . . . ?
C33 C18 O5 C32 -161.78(15) . . . . ?
C19 C18 O5 C32 74.61(19) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 10192891
