#------------------------------------------------------------------------------
#$Date: 2018-09-12 13:44:06 +0300 (Wed, 12 Sep 2018) $
#$Revision: 210879 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/18/4101892.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_4101892
loop_
_publ_author_name
'Zheng, Huaiji'
'Zheng, Jiyue'
'Yu, Binxun'
'Chen, Qiang'
'Wang, Xiaolei'
'He, Yongping'
'Yang, Zhen'
'She, Xuegong'
_publ_section_title
;
 Pt-Catalyzed Tandem 1,2-Acyloxy Migration/Intramolecular [3 + 2]
 Cycloaddition of Enynyl Esters
;
_journal_coden_ASTM              JACSAT
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1788
_journal_page_last               1789
_journal_paper_doi               10.1021/ja910346m
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C13 H22 O3'
_chemical_formula_weight         226.30
_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                92.641(12)
_cell_angle_beta                 102.774(11)
_cell_angle_gamma                90.617(11)
_cell_formula_units_Z            4
_cell_length_a                   9.4926(19)
_cell_length_b                   11.463(3)
_cell_length_c                   12.601(3)
_cell_measurement_reflns_used    681
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      17.90
_cell_measurement_theta_min      2.86
_cell_volume                     1335.5(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0589
_diffrn_reflns_av_sigmaI/netI    0.1499
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7192
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.9853
_exptl_absorpt_correction_T_min  0.9785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.2156
_refine_ls_R_factor_gt           0.0714
_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)+(0.0688P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.2018
_reflns_number_gt                1729
_reflns_number_total             4921
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja910346m_si_004.cif
_cod_data_source_block           p-1
_cod_original_cell_volume        1335.6(5)
_cod_database_code               4101892
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 0.2830(4) 0.6560(3) 0.3214(3) 0.0620(11) Uani 1 1 d . . .
C2 C 0.3887(5) 0.5686(4) 0.2883(4) 0.0807(14) Uani 1 1 d . . .
H2A H 0.4857 0.5823 0.3322 0.097 Uiso 1 1 calc R . .
H2B H 0.3585 0.4888 0.2958 0.097 Uiso 1 1 calc R . .
C3 C 0.3818(5) 0.5924(5) 0.1703(4) 0.0949(16) Uani 1 1 d . . .
H3A H 0.2949 0.5579 0.1235 0.114 Uiso 1 1 calc R . .
H3B H 0.4654 0.5618 0.1468 0.114 Uiso 1 1 calc R . .
C4 C 0.3803(5) 0.7242(4) 0.1691(4) 0.0884(15) Uani 1 1 d . . .
H4A H 0.3439 0.7497 0.0959 0.106 Uiso 1 1 calc R . .
H4B H 0.4762 0.7578 0.1974 0.106 Uiso 1 1 calc R . .
C5 C 0.2777(4) 0.7581(4) 0.2440(3) 0.0656(12) Uani 1 1 d . . .
H5 H 0.3077 0.8323 0.2848 0.079 Uiso 1 1 calc R . .
C6 C 0.1172(4) 0.7588(4) 0.1836(3) 0.0677(12) Uani 1 1 d . . .
H6A H 0.0828 0.8380 0.1757 0.081 Uiso 1 1 calc R . .
H6B H 0.1031 0.7197 0.1119 0.081 Uiso 1 1 calc R . .
C7 C 0.0407(5) 0.6930(4) 0.2561(3) 0.0568(11) Uani 1 1 d . . .
C8 C 0.3293(5) 0.6913(4) 0.4407(4) 0.0769(14) Uani 1 1 d . . .
C9 C 0.2767(5) 0.6157(4) 0.5195(4) 0.1049(17) Uani 1 1 d . . .
H9A H 0.3357 0.6306 0.5913 0.157 Uiso 1 1 calc R . .
H9B H 0.2828 0.5349 0.4976 0.157 Uiso 1 1 calc R . .
H9C H 0.1782 0.6334 0.5197 0.157 Uiso 1 1 calc R . .
C10 C -0.1058(4) 0.6342(4) 0.2038(3) 0.0646(12) Uani 1 1 d . . .
C11 C -0.0925(5) 0.5498(4) 0.1097(3) 0.0878(15) Uani 1 1 d . . .
H11A H -0.0709 0.5929 0.0515 0.132 Uiso 1 1 calc R . .
H11B H -0.1819 0.5068 0.0841 0.132 Uiso 1 1 calc R . .
H11C H -0.0162 0.4964 0.1342 0.132 Uiso 1 1 calc R . .
C12 C -0.2114(5) 0.7302(4) 0.1593(4) 0.0980(16) Uani 1 1 d . . .
H12A H -0.1735 0.7730 0.1077 0.147 Uiso 1 1 calc R . .
H12B H -0.2235 0.7823 0.2183 0.147 Uiso 1 1 calc R . .
H12C H -0.3031 0.6951 0.1240 0.147 Uiso 1 1 calc R . .
C13 C -0.1618(5) 0.5659(4) 0.2877(3) 0.0862(15) Uani 1 1 d . . .
H13A H -0.2520 0.5277 0.2535 0.129 Uiso 1 1 calc R . .
H13B H -0.1760 0.6186 0.3457 0.129 Uiso 1 1 calc R . .
H13C H -0.0927 0.5086 0.3167 0.129 Uiso 1 1 calc R . .
C14 C 0.8915(4) 0.8477(3) 0.6865(3) 0.0606(11) Uani 1 1 d . . .
C15 C 1.0195(5) 0.9332(4) 0.7206(4) 0.0828(15) Uani 1 1 d . . .
H15A H 1.0884 0.9212 0.6748 0.099 Uiso 1 1 calc R . .
H15B H 0.9876 1.0133 0.7161 0.099 Uiso 1 1 calc R . .
C16 C 1.0853(5) 0.9060(5) 0.8368(4) 0.0905(16) Uani 1 1 d . . .
H16A H 1.0303 0.9398 0.8865 0.109 Uiso 1 1 calc R . .
H16B H 1.1847 0.9343 0.8587 0.109 Uiso 1 1 calc R . .
C17 C 1.0764(5) 0.7735(4) 0.8328(4) 0.0835(14) Uani 1 1 d . . .
H17A H 1.0837 0.7451 0.9051 0.100 Uiso 1 1 calc R . .
H17B H 1.1530 0.7402 0.8022 0.100 Uiso 1 1 calc R . .
C18 C 0.9288(4) 0.7423(3) 0.7599(3) 0.0613(11) Uani 1 1 d . . .
H18 H 0.9307 0.6693 0.7167 0.074 Uiso 1 1 calc R . .
C19 C 0.8074(4) 0.7409(4) 0.8217(3) 0.0650(12) Uani 1 1 d . . .
H19A H 0.7746 0.6616 0.8279 0.078 Uiso 1 1 calc R . .
H19B H 0.8390 0.7776 0.8941 0.078 Uiso 1 1 calc R . .
C20 C 0.6895(4) 0.8096(4) 0.7532(3) 0.0587(11) Uani 1 1 d . . .
C21 C 0.8635(5) 0.8178(4) 0.5652(4) 0.0755(13) Uani 1 1 d . . .
C22 C 0.7682(6) 0.8955(5) 0.4896(4) 0.1073(18) Uani 1 1 d . . .
H22A H 0.7902 0.8879 0.4188 0.161 Uiso 1 1 calc R . .
H22B H 0.7843 0.9751 0.5173 0.161 Uiso 1 1 calc R . .
H22C H 0.6689 0.8735 0.4842 0.161 Uiso 1 1 calc R . .
C23 C 0.5779(4) 0.8696(4) 0.8101(3) 0.0658(12) Uani 1 1 d . . .
C24 C 0.6550(5) 0.9548(4) 0.9011(3) 0.0836(15) Uani 1 1 d . . .
H24A H 0.7197 0.9129 0.9551 0.125 Uiso 1 1 calc R . .
H24B H 0.5851 0.9936 0.9340 0.125 Uiso 1 1 calc R . .
H24C H 0.7089 1.0116 0.8717 0.125 Uiso 1 1 calc R . .
C25 C 0.4997(5) 0.7738(4) 0.8576(4) 0.0953(16) Uani 1 1 d . . .
H25A H 0.5686 0.7334 0.9100 0.143 Uiso 1 1 calc R . .
H25B H 0.4527 0.7195 0.8000 0.143 Uiso 1 1 calc R . .
H25C H 0.4290 0.8085 0.8924 0.143 Uiso 1 1 calc R . .
C26 C 0.4691(5) 0.9352(4) 0.7273(4) 0.0909(15) Uani 1 1 d . . .
H26A H 0.4057 0.9775 0.7640 0.136 Uiso 1 1 calc R . .
H26B H 0.4136 0.8804 0.6740 0.136 Uiso 1 1 calc R . .
H26C H 0.5197 0.9889 0.6919 0.136 Uiso 1 1 calc R . .
O1 O 0.1404(3) 0.6037(2) 0.2959(2) 0.0634(8) Uani 1 1 d . . .
O2 O 0.4139(4) 0.7713(3) 0.4719(2) 0.1020(11) Uani 1 1 d . . .
O3 O 0.0325(3) 0.7732(2) 0.3425(2) 0.0734(9) Uani 1 1 d . . .
H3 H 0.0092 0.7384 0.3916 0.110 Uiso 1 1 calc R . .
O4 O 0.7651(3) 0.8996(2) 0.7132(2) 0.0612(8) Uani 1 1 d . . .
O5 O 0.9276(4) 0.7377(3) 0.5316(2) 0.1012(12) Uani 1 1 d . . .
O6 O 0.6217(3) 0.7320(2) 0.6661(2) 0.0744(9) Uani 1 1 d . . .
H6 H 0.5680 0.7685 0.6197 0.112 Uiso 1 1 calc R . .
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 C8 111.2(4) . . ?
O1 C1 C2 108.9(3) . . ?
C8 C1 C2 110.4(4) . . ?
O1 C1 C5 105.8(3) . . ?
C8 C1 C5 114.6(4) . . ?
C2 C1 C5 105.6(3) . . ?
C3 C2 C1 103.4(4) . . ?
C3 C2 H2A 111.1 . . ?
C1 C2 H2A 111.1 . . ?
C3 C2 H2B 111.1 . . ?
C1 C2 H2B 111.1 . . ?
H2A C2 H2B 109.1 . . ?
C2 C3 C4 103.6(4) . . ?
C2 C3 H3A 111.0 . . ?
C4 C3 H3A 111.0 . . ?
C2 C3 H3B 111.0 . . ?
C4 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
C3 C4 C5 103.3(4) . . ?
C3 C4 H4A 111.1 . . ?
C5 C4 H4A 111.1 . . ?
C3 C4 H4B 111.1 . . ?
C5 C4 H4B 111.1 . . ?
H4A C4 H4B 109.1 . . ?
C4 C5 C6 113.3(3) . . ?
C4 C5 C1 105.5(3) . . ?
C6 C5 C1 103.3(3) . . ?
C4 C5 H5 111.4 . . ?
C6 C5 H5 111.4 . . ?
C1 C5 H5 111.4 . . ?
C7 C6 C5 103.7(3) . . ?
C7 C6 H6A 111.0 . . ?
C5 C6 H6A 111.0 . . ?
C7 C6 H6B 111.0 . . ?
C5 C6 H6B 111.0 . . ?
H6A C6 H6B 109.0 . . ?
O3 C7 O1 109.3(3) . . ?
O3 C7 C6 105.2(3) . . ?
O1 C7 C6 103.2(3) . . ?
O3 C7 C10 112.6(3) . . ?
O1 C7 C10 108.2(3) . . ?
C6 C7 C10 117.8(3) . . ?
O2 C8 C1 120.9(4) . . ?
O2 C8 C9 121.6(4) . . ?
C1 C8 C9 117.3(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C13 108.4(4) . . ?
C11 C10 C7 110.8(3) . . ?
C13 C10 C7 110.3(3) . . ?
C11 C10 C12 108.7(4) . . ?
C13 C10 C12 110.7(4) . . ?
C7 C10 C12 108.0(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O4 C14 C21 109.8(3) . . ?
O4 C14 C15 109.3(3) . . ?
C21 C14 C15 110.1(4) . . ?
O4 C14 C18 106.5(3) . . ?
C21 C14 C18 115.0(3) . . ?
C15 C14 C18 105.8(4) . . ?
C16 C15 C14 104.2(4) . . ?
C16 C15 H15A 110.9 . . ?
C14 C15 H15A 110.9 . . ?
C16 C15 H15B 110.9 . . ?
C14 C15 H15B 110.9 . . ?
H15A C15 H15B 108.9 . . ?
C15 C16 C17 102.4(4) . . ?
C15 C16 H16A 111.3 . . ?
C17 C16 H16A 111.3 . . ?
C15 C16 H16B 111.3 . . ?
C17 C16 H16B 111.3 . . ?
H16A C16 H16B 109.2 . . ?
C16 C17 C18 104.7(4) . . ?
C16 C17 H17A 110.8 . . ?
C18 C17 H17A 110.8 . . ?
C16 C17 H17B 110.8 . . ?
C18 C17 H17B 110.8 . . ?
H17A C17 H17B 108.9 . . ?
C17 C18 C19 113.3(3) . . ?
C17 C18 C14 104.9(3) . . ?
C19 C18 C14 103.1(3) . . ?
C17 C18 H18 111.7 . . ?
C19 C18 H18 111.7 . . ?
C14 C18 H18 111.7 . . ?
C20 C19 C18 104.0(3) . . ?
C20 C19 H19A 111.0 . . ?
C18 C19 H19A 111.0 . . ?
C20 C19 H19B 111.0 . . ?
C18 C19 H19B 111.0 . . ?
H19A C19 H19B 109.0 . . ?
O6 C20 O4 109.7(3) . . ?
O6 C20 C19 105.6(3) . . ?
O4 C20 C19 104.1(3) . . ?
O6 C20 C23 111.8(3) . . ?
O4 C20 C23 107.2(3) . . ?
C19 C20 C23 118.1(3) . . ?
O5 C21 C22 121.8(4) . . ?
O5 C21 C14 119.6(4) . . ?
C22 C21 C14 118.4(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C26 109.5(4) . . ?
C24 C23 C25 109.8(4) . . ?
C26 C23 C25 109.9(4) . . ?
C24 C23 C20 110.0(3) . . ?
C26 C23 C20 109.9(3) . . ?
C25 C23 C20 107.7(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 O1 C1 107.6(3) . . ?
C7 O3 H3 109.5 . . ?
C20 O4 C14 106.9(3) . . ?
C20 O6 H6 109.5 . . ?
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 1.437(4) . ?
C1 C8 1.505(6) . ?
C1 C2 1.534(5) . ?
C1 C5 1.552(5) . ?
C2 C3 1.511(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.512(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.540(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.546(5) . ?
C5 H5 0.9800 . ?
C6 C7 1.508(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O3 1.408(4) . ?
C7 O1 1.433(4) . ?
C7 C10 1.535(5) . ?
C8 O2 1.205(5) . ?
C8 C9 1.508(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.524(5) . ?
C10 C13 1.526(5) . ?
C10 C12 1.537(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 O4 1.443(4) . ?
C14 C21 1.515(6) . ?
C14 C15 1.526(5) . ?
C14 C18 1.551(5) . ?
C15 C16 1.508(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.518(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.525(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.527(5) . ?
C18 H18 0.9800 . ?
C19 C20 1.507(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 O6 1.413(4) . ?
C20 O4 1.423(4) . ?
C20 C23 1.554(5) . ?
C21 O5 1.217(5) . ?
C21 C22 1.495(6) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.522(5) . ?
C23 C26 1.527(5) . ?
C23 C25 1.535(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
O3 H3 0.8200 . ?
O6 H6 0.8200 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 87.6(4) . . . . ?
C8 C1 C2 C3 -150.0(4) . . . . ?
C5 C1 C2 C3 -25.6(4) . . . . ?
C1 C2 C3 C4 41.9(4) . . . . ?
C2 C3 C4 C5 -41.6(4) . . . . ?
C3 C4 C5 C6 -87.3(4) . . . . ?
C3 C4 C5 C1 25.0(5) . . . . ?
O1 C1 C5 C4 -115.0(3) . . . . ?
C8 C1 C5 C4 122.1(4) . . . . ?
C2 C1 C5 C4 0.4(4) . . . . ?
O1 C1 C5 C6 4.2(4) . . . . ?
C8 C1 C5 C6 -118.7(4) . . . . ?
C2 C1 C5 C6 119.6(3) . . . . ?
C4 C5 C6 C7 133.2(4) . . . . ?
C1 C5 C6 C7 19.6(4) . . . . ?
C5 C6 C7 O3 77.6(4) . . . . ?
C5 C6 C7 O1 -36.9(4) . . . . ?
C5 C6 C7 C10 -156.0(3) . . . . ?
O1 C1 C8 O2 -151.9(4) . . . . ?
C2 C1 C8 O2 87.1(5) . . . . ?
C5 C1 C8 O2 -32.0(6) . . . . ?
O1 C1 C8 C9 33.6(5) . . . . ?
C2 C1 C8 C9 -87.3(5) . . . . ?
C5 C1 C8 C9 153.6(4) . . . . ?
O3 C7 C10 C11 179.1(3) . . . . ?
O1 C7 C10 C11 -59.9(4) . . . . ?
C6 C7 C10 C11 56.4(5) . . . . ?
O3 C7 C10 C13 -60.9(4) . . . . ?
O1 C7 C10 C13 60.1(4) . . . . ?
C6 C7 C10 C13 176.4(4) . . . . ?
O3 C7 C10 C12 60.1(4) . . . . ?
O1 C7 C10 C12 -178.9(3) . . . . ?
C6 C7 C10 C12 -62.5(5) . . . . ?
O4 C14 C15 C16 89.0(4) . . . . ?
C21 C14 C15 C16 -150.2(4) . . . . ?
C18 C14 C15 C16 -25.4(4) . . . . ?
C14 C15 C16 C17 40.7(4) . . . . ?
C15 C16 C17 C18 -40.8(4) . . . . ?
C16 C17 C18 C19 -86.9(4) . . . . ?
C16 C17 C18 C14 24.8(4) . . . . ?
O4 C14 C18 C17 -116.0(3) . . . . ?
C21 C14 C18 C17 122.1(4) . . . . ?
C15 C14 C18 C17 0.3(4) . . . . ?
O4 C14 C18 C19 2.8(4) . . . . ?
C21 C14 C18 C19 -119.1(4) . . . . ?
C15 C14 C18 C19 119.1(3) . . . . ?
C17 C18 C19 C20 132.8(4) . . . . ?
C14 C18 C19 C20 20.0(4) . . . . ?
C18 C19 C20 O6 78.9(4) . . . . ?
C18 C19 C20 O4 -36.7(4) . . . . ?
C18 C19 C20 C23 -155.3(4) . . . . ?
O4 C14 C21 O5 -152.2(4) . . . . ?
C15 C14 C21 O5 87.3(5) . . . . ?
C18 C14 C21 O5 -32.1(6) . . . . ?
O4 C14 C21 C22 33.6(6) . . . . ?
C15 C14 C21 C22 -86.8(5) . . . . ?
C18 C14 C21 C22 153.7(4) . . . . ?
O6 C20 C23 C24 -178.4(3) . . . . ?
O4 C20 C23 C24 -58.1(4) . . . . ?
C19 C20 C23 C24 58.9(5) . . . . ?
O6 C20 C23 C26 -57.8(5) . . . . ?
O4 C20 C23 C26 62.5(4) . . . . ?
C19 C20 C23 C26 179.5(4) . . . . ?
O6 C20 C23 C25 62.0(4) . . . . ?
O4 C20 C23 C25 -177.8(3) . . . . ?
C19 C20 C23 C25 -60.8(5) . . . . ?
O3 C7 O1 C1 -70.1(4) . . . . ?
C6 C7 O1 C1 41.4(4) . . . . ?
C10 C7 O1 C1 166.9(3) . . . . ?
C8 C1 O1 C7 96.6(4) . . . . ?
C2 C1 O1 C7 -141.6(3) . . . . ?
C5 C1 O1 C7 -28.4(4) . . . . ?
O6 C20 O4 C14 -73.1(4) . . . . ?
C19 C20 O4 C14 39.5(4) . . . . ?
C23 C20 O4 C14 165.4(3) . . . . ?
C21 C14 O4 C20 98.8(4) . . . . ?
C15 C14 O4 C20 -140.3(4) . . . . ?
C18 C14 O4 C20 -26.4(4) . . . . ?
