#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:24:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178431 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/52/4025246.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_4025246
loop_
_publ_author_name
'Yunkui Liu'
'Jianqiang Qian'
'Shaojie Lou'
'Jie Zhu'
'Zhenyuan Xu'
_publ_section_title
;
 Gold(III)-Catalyzed Tandem Reaction of Ketones with Phenols: Efficient
 and Highly Selective Synthesis of Functionalized 4H-Chromenes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1309
_journal_page_last               1312
_journal_paper_doi               10.1021/jo902619x
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety         '2(C28 H24 O3), C H2 Cl2'
_chemical_formula_sum            'C57 H50 Cl2 O6'
_chemical_formula_weight         901.87
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.095(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.8992(11)
_cell_length_b                   10.2927(5)
_cell_length_c                   18.4191(9)
_cell_measurement_reflns_used    11406
_cell_measurement_temperature    296(1)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     4446.6(4)
_computing_cell_refinement       'PROCESS-AUTO  (Rigaku,2006)'
_computing_data_collection       'PROCESS-AUTO  (Rigaku,2006)'
_computing_data_reduction        'CrystalStructure (Rigaku,2007)'
_computing_molecular_graphics    'Ortep3 for windows (Farrugia,1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(1)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rolling anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16282
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_T_max  0.9495
_exptl_absorpt_correction_T_min  0.9347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Higashi, T. (1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1896.0
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.621
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0024(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3889
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0599
_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)+(0.0631P)²+3.8000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1725
_reflns_number_gt                2547
_reflns_number_total             3889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo902619x_si_001.cif
_cod_data_source_block           jq221
_cod_original_cell_volume        4446.5(4)
_cod_database_code               4025246
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
O1 O 0.32747(7) 0.69549(18) 0.43402(11) 0.0629(5) Uani 1 1 d . . .
O2 O 0.47261(9) 0.6143(3) 0.40380(14) 0.0934(8) Uani 1 1 d . . .
O3 O 0.32213(8) 0.42013(17) 0.51328(10) 0.0599(5) Uani 1 1 d . . .
C4 C 0.26375(10) 0.5215(2) 0.35765(14) 0.0476(6) Uani 1 1 d . . .
C1 C 0.37446(11) 0.6288(3) 0.43471(15) 0.0537(6) Uani 1 1 d . . .
C19 C 0.32240(10) 0.3032(2) 0.47805(15) 0.0494(6) Uani 1 1 d . . .
C20 C 0.32751(12) 0.1857(3) 0.51692(17) 0.0617(7) Uani 1 1 d . . .
H20 H 0.3298 0.1837 0.5687 0.074 Uiso 1 1 calc R . .
C5 C 0.20551(11) 0.4792(3) 0.31994(14) 0.0517(6) Uani 1 1 d . . .
C9 C 0.27414(10) 0.6409(3) 0.39440(14) 0.0507(6) Uani 1 1 d . . .
C3 C 0.31336(11) 0.4403(3) 0.35746(14) 0.0507(6) Uani 1 1 d . . .
C18 C 0.31801(10) 0.3085(2) 0.39900(15) 0.0492(6) Uani 1 1 d . . .
C8 C 0.23095(11) 0.7208(3) 0.39670(16) 0.0568(7) Uani 1 1 d . . .
H8 H 0.2401 0.8003 0.4231 0.068 Uiso 1 1 calc R . .
C23 C 0.32013(11) 0.1914(3) 0.36378(17) 0.0595(7) Uani 1 1 d . . .
H23 H 0.3175 0.1918 0.3119 0.071 Uiso 1 1 calc R . .
C25 C 0.18826(12) 0.3569(3) 0.28024(15) 0.0595(7) Uani 1 1 d . . .
H25 H 0.2160 0.3000 0.2797 0.071 Uiso 1 1 calc R . .
C6 C 0.16148(11) 0.5610(3) 0.32094(16) 0.0569(7) Uani 1 1 d . . .
C22 C 0.32595(12) 0.0735(3) 0.40257(19) 0.0684(8) Uani 1 1 d . . .
H22 H 0.3277 -0.0034 0.3772 0.082 Uiso 1 1 calc R . .
C7 C 0.17582(12) 0.6818(3) 0.36036(17) 0.0611(7) Uani 1 1 d . . .
H7 H 0.1472 0.7353 0.3615 0.073 Uiso 1 1 calc R . .
C10 C 0.42693(11) 0.7053(3) 0.47829(16) 0.0576(7) Uani 1 1 d . . .
C11 C 0.47545(12) 0.6985(3) 0.46343(18) 0.0657(8) Uani 1 1 d . . .
C21 C 0.32914(13) 0.0712(3) 0.4788(2) 0.0718(8) Uani 1 1 d . . .
H21 H 0.3324 -0.0077 0.5050 0.086 Uiso 1 1 calc R . .
C2 C 0.36886(11) 0.5127(3) 0.40201(15) 0.0540(7) Uani 1 1 d . . .
H2 H 0.4021 0.4715 0.4067 0.065 Uiso 1 1 calc R . .
C28 C 0.10389(12) 0.5204(3) 0.28218(19) 0.0745(9) Uani 1 1 d . . .
H28 H 0.0753 0.5743 0.2830 0.089 Uiso 1 1 calc R . .
C26 C 0.13224(13) 0.3211(3) 0.24310(17) 0.0699(8) Uani 1 1 d . . .
H26 H 0.1225 0.2412 0.2172 0.084 Uiso 1 1 calc R . .
C12 C 0.52302(13) 0.7737(4) 0.5070(2) 0.0835(10) Uani 1 1 d . . .
H12 H 0.5552 0.7669 0.4969 0.100 Uiso 1 1 calc R . .
C15 C 0.42859(14) 0.7924(3) 0.5361(2) 0.0829(10) Uani 1 1 d . . .
H15 H 0.3967 0.8006 0.5467 0.100 Uiso 1 1 calc R . .
C27 C 0.08950(14) 0.4035(4) 0.2436(2) 0.0823(10) Uani 1 1 d . . .
H27 H 0.0514 0.3788 0.2179 0.099 Uiso 1 1 calc R . .
C14 C 0.47585(17) 0.8677(4) 0.5789(3) 0.1120(14) Uani 1 1 d . . .
H14 H 0.4755 0.9256 0.6175 0.134 Uiso 1 1 calc R . .
C13 C 0.52325(16) 0.8570(4) 0.5643(3) 0.1060(13) Uani 1 1 d . . .
H13 H 0.5555 0.9065 0.5934 0.127 Uiso 1 1 calc R . .
C16 C 0.52055(15) 0.6030(5) 0.3845(3) 0.1185(16) Uani 1 1 d . . .
H16A H 0.5286 0.6861 0.3680 0.142 Uiso 1 1 calc R . .
H16B H 0.5120 0.5415 0.3418 0.142 Uiso 1 1 calc R . .
H16C H 0.5532 0.5738 0.4309 0.142 Uiso 1 1 calc R . .
Cl1 Cl 0.43860(18) 0.4001(12) 0.2380(8) 0.549(8) Uani 1.0 1 d PDU . .
C29 C 0.5000 0.3331(12) 0.2500 0.79(6) Uani 1.0 2 d SPDU . .
H29A H 0.5099 0.2762 0.2959 0.946 Uiso 1.0 1 calc PR . .
H29B H 0.4901 0.2762 0.2041 0.946 Uiso 1.0 1 calc PR . .
C24 C 0.32740(13) 0.4204(3) 0.59327(16) 0.0667(8) Uani 1 1 d . . .
H24A H 0.2959 0.3742 0.5955 0.080 Uiso 1 1 calc R . .
H24B H 0.3274 0.5084 0.6106 0.080 Uiso 1 1 calc R . .
H24C H 0.3625 0.3789 0.6278 0.080 Uiso 1 1 calc R . .
C17 C 0.30745(13) 0.4268(3) 0.27062(16) 0.0668(8) Uani 1 1 d . . .
H17A H 0.3035 0.5115 0.2470 0.080 Uiso 1 1 calc R . .
H17B H 0.2744 0.3757 0.2398 0.080 Uiso 1 1 calc R . .
H17C H 0.3408 0.3850 0.2713 0.080 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'
Cl Cl 0.1484 0.1585 '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
C9 O1 C1 118.6(2) . . ?
C11 O2 C16 119.3(3) . . ?
C19 O3 C24 118.4(2) . . ?
C9 C4 C5 117.2(2) . . ?
C9 C4 C3 120.0(2) . . ?
C5 C4 C3 122.9(2) . . ?
C2 C1 O1 121.1(2) . . ?
C2 C1 C10 129.0(2) . . ?
O1 C1 C10 109.9(2) . . ?
O3 C19 C20 122.8(2) . . ?
O3 C19 C18 116.1(2) . . ?
C20 C19 C18 121.0(2) . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C6 C5 C25 116.7(2) . . ?
C6 C5 C4 119.8(2) . . ?
C25 C5 C4 123.5(2) . . ?
C4 C9 O1 124.6(2) . . ?
C4 C9 C8 123.2(2) . . ?
O1 C9 C8 112.2(2) . . ?
C2 C3 C4 109.5(2) . . ?
C2 C3 C18 108.0(2) . . ?
C4 C3 C18 111.65(19) . . ?
C2 C3 C17 105.0(2) . . ?
C4 C3 C17 109.6(2) . . ?
C18 C3 C17 112.9(2) . . ?
C23 C18 C19 116.6(2) . . ?
C23 C18 C3 123.2(2) . . ?
C19 C18 C3 120.2(2) . . ?
C7 C8 C9 119.8(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C18 C23 C22 122.7(3) . . ?
C18 C23 H23 118.6 . . ?
C22 C23 H23 118.6 . . ?
C26 C25 C5 121.9(3) . . ?
C26 C25 H25 119.0 . . ?
C5 C25 H25 119.0 . . ?
C7 C6 C28 120.8(3) . . ?
C7 C6 C5 119.4(2) . . ?
C28 C6 C5 119.8(3) . . ?
C21 C22 C23 119.3(3) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C15 C10 C11 116.6(3) . . ?
C15 C10 C1 119.1(2) . . ?
C11 C10 C1 124.2(3) . . ?
O2 C11 C12 123.2(3) . . ?
O2 C11 C10 116.1(3) . . ?
C12 C11 C10 120.7(3) . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C1 C2 C3 126.1(2) . . ?
C1 C2 H2 117.0 . . ?
C3 C2 H2 117.0 . . ?
C27 C28 C6 121.3(3) . . ?
C27 C28 H28 119.4 . . ?
C6 C28 H28 119.4 . . ?
C25 C26 C27 120.6(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C15 C10 122.4(3) . . ?
C14 C15 H15 118.8 . . ?
C10 C15 H15 118.8 . . ?
C28 C27 C26 119.7(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C15 C14 C13 119.7(4) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C12 C13 C14 119.7(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Cl1 C29 Cl1 130.88(12) 2_655 . ?
Cl1 C29 H29A 104.5 2_655 . ?
Cl1 C29 H29A 104.5 . . ?
O3 C24 H24A 109.5 . . ?
O3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C3 C17 H17A 109.5 . . ?
C3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
O1 C9 1.379(3) . ?
O1 C1 1.393(3) . ?
O2 C11 1.376(4) . ?
O2 C16 1.434(4) . ?
O3 C19 1.369(3) . ?
O3 C24 1.421(3) . ?
C4 C9 1.373(3) . ?
C4 C5 1.435(3) . ?
C4 C3 1.534(3) . ?
C1 C2 1.318(4) . ?
C1 C10 1.479(4) . ?
C19 C20 1.383(4) . ?
C19 C18 1.413(3) . ?
C20 C21 1.381(4) . ?
C20 H20 0.9300 . ?
C5 C6 1.424(4) . ?
C5 C25 1.429(4) . ?
C9 C8 1.404(4) . ?
C3 C2 1.515(4) . ?
C3 C18 1.537(4) . ?
C3 C17 1.547(3) . ?
C18 C23 1.381(3) . ?
C8 C7 1.356(4) . ?
C8 H8 0.9300 . ?
C23 C22 1.383(4) . ?
C23 H23 0.9300 . ?
C25 C26 1.366(4) . ?
C25 H25 0.9300 . ?
C6 C7 1.408(4) . ?
C6 C28 1.417(4) . ?
C22 C21 1.372(4) . ?
C22 H22 0.9300 . ?
C7 H7 0.9300 . ?
C10 C15 1.379(4) . ?
C10 C11 1.397(4) . ?
C11 C12 1.386(4) . ?
C21 H21 0.9300 . ?
C2 H2 0.9300 . ?
C28 C27 1.366(5) . ?
C28 H28 0.9300 . ?
C26 C27 1.398(4) . ?
C26 H26 0.9300 . ?
C12 C13 1.357(5) . ?
C12 H12 0.9300 . ?
C15 C14 1.379(5) . ?
C15 H15 0.9300 . ?
C27 H27 0.9300 . ?
C14 C13 1.368(5) . ?
C14 H14 0.9300 . ?
C13 H13 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
Cl1 C29 1.660(10) . ?
C29 Cl1 1.660(10) 2_655 ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
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
C9 O1 C1 C2 -3.5(4) . . . . ?
C9 O1 C1 C10 178.5(2) . . . . ?
C24 O3 C19 C20 0.1(4) . . . . ?
C24 O3 C19 C18 -179.0(2) . . . . ?
O3 C19 C20 C21 -178.1(2) . . . . ?
C18 C19 C20 C21 0.9(4) . . . . ?
C9 C4 C5 C6 0.8(3) . . . . ?
C3 C4 C5 C6 -178.6(2) . . . . ?
C9 C4 C5 C25 -179.3(2) . . . . ?
C3 C4 C5 C25 1.3(4) . . . . ?
C5 C4 C9 O1 179.3(2) . . . . ?
C3 C4 C9 O1 -1.3(4) . . . . ?
C5 C4 C9 C8 0.3(4) . . . . ?
C3 C4 C9 C8 179.7(2) . . . . ?
C1 O1 C9 C4 2.8(4) . . . . ?
C1 O1 C9 C8 -178.2(2) . . . . ?
C9 C4 C3 C2 0.5(3) . . . . ?
C5 C4 C3 C2 179.9(2) . . . . ?
C9 C4 C3 C18 120.0(2) . . . . ?
C5 C4 C3 C18 -60.6(3) . . . . ?
C9 C4 C3 C17 -114.2(3) . . . . ?
C5 C4 C3 C17 65.2(3) . . . . ?
O3 C19 C18 C23 177.9(2) . . . . ?
C20 C19 C18 C23 -1.1(4) . . . . ?
O3 C19 C18 C3 0.1(3) . . . . ?
C20 C19 C18 C3 -179.0(2) . . . . ?
C2 C3 C18 C23 -111.9(3) . . . . ?
C4 C3 C18 C23 127.7(3) . . . . ?
C17 C3 C18 C23 3.7(3) . . . . ?
C2 C3 C18 C19 65.8(3) . . . . ?
C4 C3 C18 C19 -54.6(3) . . . . ?
C17 C3 C18 C19 -178.6(2) . . . . ?
C4 C9 C8 C7 -1.1(4) . . . . ?
O1 C9 C8 C7 179.8(2) . . . . ?
C19 C18 C23 C22 0.3(4) . . . . ?
C3 C18 C23 C22 178.1(2) . . . . ?
C6 C5 C25 C26 1.7(4) . . . . ?
C4 C5 C25 C26 -178.2(2) . . . . ?
C25 C5 C6 C7 178.9(2) . . . . ?
C4 C5 C6 C7 -1.2(4) . . . . ?
C25 C5 C6 C28 -1.3(4) . . . . ?
C4 C5 C6 C28 178.6(2) . . . . ?
C18 C23 C22 C21 0.8(4) . . . . ?
C9 C8 C7 C6 0.7(4) . . . . ?
C28 C6 C7 C8 -179.4(3) . . . . ?
C5 C6 C7 C8 0.4(4) . . . . ?
C2 C1 C10 C15 -151.7(3) . . . . ?
O1 C1 C10 C15 26.1(4) . . . . ?
C2 C1 C10 C11 30.2(5) . . . . ?
O1 C1 C10 C11 -152.1(3) . . . . ?
C16 O2 C11 C12 -0.5(5) . . . . ?
C16 O2 C11 C10 179.3(3) . . . . ?
C15 C10 C11 O2 -178.0(3) . . . . ?
C1 C10 C11 O2 0.2(4) . . . . ?
C15 C10 C11 C12 1.8(4) . . . . ?
C1 C10 C11 C12 180.0(3) . . . . ?
C23 C22 C21 C20 -1.1(5) . . . . ?
C19 C20 C21 C22 0.3(4) . . . . ?
O1 C1 C2 C3 3.0(4) . . . . ?
C10 C1 C2 C3 -179.5(2) . . . . ?
C4 C3 C2 C1 -1.4(3) . . . . ?
C18 C3 C2 C1 -123.1(3) . . . . ?
C17 C3 C2 C1 116.2(3) . . . . ?
C7 C6 C28 C27 179.9(3) . . . . ?
C5 C6 C28 C27 0.1(4) . . . . ?
C5 C25 C26 C27 -0.8(4) . . . . ?
O2 C11 C12 C13 178.8(4) . . . . ?
C10 C11 C12 C13 -1.0(5) . . . . ?
C11 C10 C15 C14 -1.3(5) . . . . ?
C1 C10 C15 C14 -179.6(4) . . . . ?
C6 C28 C27 C26 0.9(5) . . . . ?
C25 C26 C27 C28 -0.5(5) . . . . ?
C10 C15 C14 C13 -0.1(7) . . . . ?
C11 C12 C13 C14 -0.4(7) . . . . ?
C15 C14 C13 C12 1.0(7) . . . . ?
