# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2009

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Yong Min Liang'
_publ_contact_author_email       LIANGYM1@HOTMAIL.COM

_publ_section_title              
;
A novel iodine-mediated tandem
cyclization-cycloaddition reactions leading to
polyoxacyclic ring systems
;
loop_
_publ_author_name
'Yong Min Liang'
'Wen-Ye Deng'
'Xue-Yuan Liu'
'Bo Qian'
'Dan-Zhu Wang'
;
Lu-Yong Wu
;
'Yong-Xin Xie'
'Ze Yi Yan'

# Attachment 'c2c.cif'

data_c2c
_database_code_depnum_ccdc_archive 'CCDC 729767'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H22 O6'
_chemical_formula_weight         358.38

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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'

_cell_length_a                   28.20(3)
_cell_length_b                   9.085(9)
_cell_length_c                   17.51(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 122.27(3)
_cell_angle_gamma                90.00
_cell_volume                     3794(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4090
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      29.26

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9678
_exptl_absorpt_correction_T_max  0.9744
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9004
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_sigmaI/netI    0.0922
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         25.49
_reflns_number_total             3474
_reflns_number_gt                2619
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1324P)^2^+3.0567P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         3474
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0700
_refine_ls_wR_factor_ref         0.2178
_refine_ls_wR_factor_gt          0.1953
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O2 O 0.05088(6) 0.69037(16) 0.22456(11) 0.0399(5) Uani 1 1 d . . .
C8 C 0.02221(8) 0.7861(2) 0.14591(16) 0.0357(5) Uani 1 1 d . . .
O1 O -0.07577(7) 0.8592(2) 0.06440(16) 0.0633(6) Uani 1 1 d . . .
O6 O 0.15629(8) 0.9570(2) 0.34025(13) 0.0597(6) Uani 1 1 d . . .
C7 C -0.04120(9) 0.7596(3) 0.09977(18) 0.0417(6) Uani 1 1 d . . .
C13 C 0.09980(9) 0.9464(2) 0.17974(17) 0.0402(6) Uani 1 1 d . . .
C6 C -0.05678(10) 0.6009(3) 0.09720(18) 0.0434(6) Uani 1 1 d . . .
C9 C 0.04354(9) 0.7341(2) 0.08263(17) 0.0398(6) Uani 1 1 d . . .
H9 H 0.0123 0.7299 0.0194 0.048 Uiso 1 1 calc R . .
C11 C 0.04717(9) 0.5462(2) 0.18524(17) 0.0416(6) Uani 1 1 d . . .
H11 H 0.0723 0.4759 0.2320 0.050 Uiso 1 1 calc R . .
O5 O 0.17644(8) 0.7740(2) 0.27443(16) 0.0651(7) Uani 1 1 d . . .
C12 C 0.04315(9) 0.9434(2) 0.17534(18) 0.0404(6) Uani 1 1 d . . .
H12A H 0.0488 0.9646 0.2339 0.048 Uiso 1 1 calc R . .
H12B H 0.0169 1.0141 0.1317 0.048 Uiso 1 1 calc R . .
O4 O 0.16962(7) 1.1061(2) 0.18966(16) 0.0602(6) Uani 1 1 d . . .
C15 C 0.14817(9) 0.8789(3) 0.26845(19) 0.0461(7) Uani 1 1 d . . .
C5 C -0.01354(10) 0.4945(3) 0.13823(17) 0.0428(6) Uani 1 1 d . . .
O3 O 0.08664(9) 1.2099(2) 0.1486(2) 0.0737(8) Uani 1 1 d . . .
C14 C 0.08726(10) 0.8525(3) 0.09544(19) 0.0441(6) Uani 1 1 d . . .
H14A H 0.0721 0.9143 0.0422 0.053 Uiso 1 1 calc R . .
H14B H 0.1213 0.8061 0.1061 0.053 Uiso 1 1 calc R . .
C18 C 0.11698(10) 1.1042(3) 0.17150(19) 0.0460(6) Uani 1 1 d . . .
C10 C 0.06682(10) 0.5767(2) 0.11895(19) 0.0443(6) Uani 1 1 d . . .
H10A H 0.0512 0.5052 0.0703 0.053 Uiso 1 1 calc R . .
H10B H 0.1074 0.5746 0.1501 0.053 Uiso 1 1 calc R . .
C4 C -0.02775(13) 0.3448(3) 0.1360(2) 0.0549(7) Uani 1 1 d . . .
H4 H 0.0004 0.2741 0.1630 0.066 Uiso 1 1 calc R . .
C1 C -0.11328(11) 0.5559(3) 0.0546(2) 0.0587(8) Uani 1 1 d . . .
H1 H -0.1418 0.6255 0.0273 0.070 Uiso 1 1 calc R . .
C3 C -0.08401(14) 0.3026(3) 0.0933(3) 0.0676(9) Uani 1 1 d . . .
H3 H -0.0932 0.2039 0.0916 0.081 Uiso 1 1 calc R . .
C2 C -0.12646(14) 0.4082(4) 0.0532(3) 0.0712(10) Uani 1 1 d . . .
H2 H -0.1638 0.3795 0.0255 0.085 Uiso 1 1 calc R . .
C19 C 0.19242(14) 1.2501(3) 0.1863(3) 0.0734(10) Uani 1 1 d . . .
H19A H 0.1627 1.3099 0.1391 0.088 Uiso 1 1 calc R . .
H19B H 0.2209 1.2362 0.1719 0.088 Uiso 1 1 calc R . .
C16 C 0.20335(15) 0.9064(4) 0.4282(2) 0.0811(12) Uani 1 1 d . . .
H16A H 0.1959 0.8075 0.4401 0.097 Uiso 1 1 calc R . .
H16B H 0.2374 0.9040 0.4272 0.097 Uiso 1 1 calc R . .
C20 C 0.2174(2) 1.3279(6) 0.2746(4) 0.1213(19) Uani 1 1 d . . .
H20A H 0.1888 1.3466 0.2873 0.182 Uiso 1 1 calc R . .
H20B H 0.2334 1.4195 0.2719 0.182 Uiso 1 1 calc R . .
H20C H 0.2462 1.2676 0.3216 0.182 Uiso 1 1 calc R . .
C17 C 0.21074(18) 1.0056(6) 0.4994(3) 0.1063(16) Uani 1 1 d . . .
H17A H 0.2150 1.1047 0.4848 0.159 Uiso 1 1 calc R . .
H17B H 0.2436 0.9776 0.5558 0.159 Uiso 1 1 calc R . .
H17C H 0.1785 0.9998 0.5044 0.159 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O2 0.0459(9) 0.0376(8) 0.0335(9) -0.0009(6) 0.0195(7) -0.0006(6)
C8 0.0379(11) 0.0364(11) 0.0324(12) 0.0006(9) 0.0184(9) 0.0011(8)
O1 0.0429(10) 0.0590(11) 0.0779(16) 0.0132(10) 0.0255(9) 0.0088(8)
O6 0.0596(11) 0.0528(10) 0.0452(12) 0.0003(8) 0.0136(9) 0.0050(8)
C7 0.0399(12) 0.0483(13) 0.0381(13) -0.0007(10) 0.0217(10) 0.0006(9)
C13 0.0372(11) 0.0357(11) 0.0449(14) 0.0003(9) 0.0201(10) -0.0001(8)
C6 0.0449(13) 0.0498(13) 0.0392(14) -0.0078(10) 0.0249(10) -0.0067(10)
C9 0.0421(12) 0.0405(12) 0.0371(13) -0.0020(9) 0.0213(10) -0.0018(9)
C11 0.0475(12) 0.0334(11) 0.0416(14) -0.0004(9) 0.0222(10) 0.0018(9)
O5 0.0477(10) 0.0553(11) 0.0754(16) 0.0020(10) 0.0216(10) 0.0122(8)
C12 0.0397(11) 0.0362(11) 0.0441(14) -0.0022(9) 0.0216(10) 0.0017(9)
O4 0.0472(10) 0.0480(10) 0.0841(16) 0.0026(9) 0.0341(10) -0.0070(7)
C15 0.0378(11) 0.0379(12) 0.0539(17) 0.0020(11) 0.0187(10) -0.0006(9)
C5 0.0548(13) 0.0429(12) 0.0398(14) -0.0068(10) 0.0314(11) -0.0079(10)
O3 0.0640(12) 0.0393(10) 0.118(2) 0.0156(11) 0.0488(13) 0.0063(9)
C14 0.0489(13) 0.0426(12) 0.0467(15) -0.0009(10) 0.0295(11) -0.0027(10)
C18 0.0439(12) 0.0384(12) 0.0513(16) 0.0008(10) 0.0225(11) -0.0017(10)
C10 0.0480(13) 0.0371(12) 0.0533(16) -0.0051(10) 0.0308(11) -0.0013(9)
C4 0.0755(17) 0.0442(13) 0.0610(19) -0.0120(12) 0.0472(14) -0.0122(12)
C1 0.0497(14) 0.0695(17) 0.0570(19) -0.0136(14) 0.0285(13) -0.0123(12)
C3 0.083(2) 0.0578(16) 0.079(2) -0.0260(16) 0.0544(18) -0.0296(16)
C2 0.0632(18) 0.081(2) 0.074(2) -0.0250(17) 0.0395(16) -0.0322(16)
C19 0.0678(18) 0.0588(17) 0.097(3) 0.0009(17) 0.0461(18) -0.0208(14)
C16 0.071(2) 0.074(2) 0.054(2) 0.0046(15) 0.0036(16) 0.0021(16)
C20 0.119(4) 0.108(3) 0.138(5) -0.049(3) 0.069(3) -0.062(3)
C17 0.093(3) 0.133(4) 0.053(2) -0.012(2) 0.012(2) 0.005(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
O2 C8 1.455(3) . ?
O2 C11 1.458(3) . ?
C8 C12 1.526(3) . ?
C8 C7 1.538(3) . ?
C8 C9 1.589(4) . ?
O1 C7 1.228(3) . ?
O6 C15 1.353(4) . ?
O6 C16 1.470(4) . ?
C7 C6 1.501(4) . ?
C13 C18 1.544(3) . ?
C13 C15 1.545(4) . ?
C13 C12 1.558(4) . ?
C13 C14 1.573(4) . ?
C6 C5 1.415(4) . ?
C6 C1 1.412(4) . ?
C9 C14 1.560(3) . ?
C9 C10 1.560(3) . ?
C9 H9 0.9800 . ?
C11 C5 1.525(4) . ?
C11 C10 1.555(4) . ?
C11 H11 0.9800 . ?
O5 C15 1.211(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
O4 C18 1.342(3) . ?
O4 C19 1.472(3) . ?
C5 C4 1.412(4) . ?
O3 C18 1.203(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C4 C3 1.399(4) . ?
C4 H4 0.9300 . ?
C1 C2 1.390(5) . ?
C1 H1 0.9300 . ?
C3 C2 1.396(5) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C19 C20 1.492(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C16 C17 1.461(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

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
C8 O2 C11 103.10(19) . . ?
O2 C8 C12 108.69(19) . . ?
O2 C8 C7 107.85(18) . . ?
C12 C8 C7 117.10(18) . . ?
O2 C8 C9 104.85(18) . . ?
C12 C8 C9 106.95(19) . . ?
C7 C8 C9 110.7(2) . . ?
C15 O6 C16 114.8(2) . . ?
O1 C7 C6 123.5(2) . . ?
O1 C7 C8 122.5(2) . . ?
C6 C7 C8 113.92(19) . . ?
C18 C13 C15 108.05(19) . . ?
C18 C13 C12 112.12(18) . . ?
C15 C13 C12 112.0(2) . . ?
C18 C13 C14 109.9(2) . . ?
C15 C13 C14 111.3(2) . . ?
C12 C13 C14 103.48(18) . . ?
C5 C6 C1 119.6(2) . . ?
C5 C6 C7 118.8(2) . . ?
C1 C6 C7 121.5(2) . . ?
C14 C9 C10 116.4(2) . . ?
C14 C9 C8 105.00(18) . . ?
C10 C9 C8 102.8(2) . . ?
C14 C9 H9 110.7 . . ?
C10 C9 H9 110.7 . . ?
C8 C9 H9 110.7 . . ?
O2 C11 C5 107.98(18) . . ?
O2 C11 C10 103.17(18) . . ?
C5 C11 C10 113.4(2) . . ?
O2 C11 H11 110.7 . . ?
C5 C11 H11 110.7 . . ?
C10 C11 H11 110.7 . . ?
C8 C12 C13 103.60(18) . . ?
C8 C12 H12A 111.0 . . ?
C13 C12 H12A 111.0 . . ?
C8 C12 H12B 111.0 . . ?
C13 C12 H12B 111.0 . . ?
H12A C12 H12B 109.0 . . ?
C18 O4 C19 117.0(2) . . ?
O5 C15 O6 123.8(2) . . ?
O5 C15 C13 125.9(3) . . ?
O6 C15 C13 110.3(2) . . ?
C6 C5 C4 119.3(2) . . ?
C6 C5 C11 118.6(2) . . ?
C4 C5 C11 122.1(2) . . ?
C9 C14 C13 105.9(2) . . ?
C9 C14 H14A 110.6 . . ?
C13 C14 H14A 110.6 . . ?
C9 C14 H14B 110.6 . . ?
C13 C14 H14B 110.6 . . ?
H14A C14 H14B 108.7 . . ?
O3 C18 O4 124.6(2) . . ?
O3 C18 C13 124.7(2) . . ?
O4 C18 C13 110.64(19) . . ?
C11 C10 C9 103.17(19) . . ?
C11 C10 H10A 111.1 . . ?
C9 C10 H10A 111.1 . . ?
C11 C10 H10B 111.1 . . ?
C9 C10 H10B 111.1 . . ?
H10A C10 H10B 109.1 . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C2 C1 C6 120.3(3) . . ?
C2 C1 H1 119.9 . . ?
C6 C1 H1 119.9 . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
O4 C19 C20 110.7(4) . . ?
O4 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
C17 C16 O6 109.8(3) . . ?
C17 C16 H16A 109.7 . . ?
O6 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
O6 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

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
C11 O2 C8 C12 -156.38(19) . . . . ?
C11 O2 C8 C7 75.7(2) . . . . ?
C11 O2 C8 C9 -42.3(2) . . . . ?
O2 C8 C7 O1 143.3(3) . . . . ?
C12 C8 C7 O1 20.4(4) . . . . ?
C9 C8 C7 O1 -102.6(3) . . . . ?
O2 C8 C7 C6 -40.2(3) . . . . ?
C12 C8 C7 C6 -163.1(2) . . . . ?
C9 C8 C7 C6 73.9(3) . . . . ?
O1 C7 C6 C5 178.4(3) . . . . ?
C8 C7 C6 C5 1.9(3) . . . . ?
O1 C7 C6 C1 -1.3(4) . . . . ?
C8 C7 C6 C1 -177.8(3) . . . . ?
O2 C8 C9 C14 -103.2(2) . . . . ?
C12 C8 C9 C14 12.1(2) . . . . ?
C7 C8 C9 C14 140.77(19) . . . . ?
O2 C8 C9 C10 19.1(2) . . . . ?
C12 C8 C9 C10 134.40(19) . . . . ?
C7 C8 C9 C10 -97.0(2) . . . . ?
C8 O2 C11 C5 -71.5(2) . . . . ?
C8 O2 C11 C10 48.7(2) . . . . ?
O2 C8 C12 C13 80.7(2) . . . . ?
C7 C8 C12 C13 -156.8(2) . . . . ?
C9 C8 C12 C13 -32.0(2) . . . . ?
C18 C13 C12 C8 157.6(2) . . . . ?
C15 C13 C12 C8 -80.7(2) . . . . ?
C14 C13 C12 C8 39.3(2) . . . . ?
C16 O6 C15 O5 0.9(4) . . . . ?
C16 O6 C15 C13 -177.1(2) . . . . ?
C18 C13 C15 O5 -115.6(3) . . . . ?
C12 C13 C15 O5 120.5(3) . . . . ?
C14 C13 C15 O5 5.2(3) . . . . ?
C18 C13 C15 O6 62.4(3) . . . . ?
C12 C13 C15 O6 -61.5(3) . . . . ?
C14 C13 C15 O6 -176.85(19) . . . . ?
C1 C6 C5 C4 -0.2(4) . . . . ?
C7 C6 C5 C4 -179.9(3) . . . . ?
C1 C6 C5 C11 -178.9(3) . . . . ?
C7 C6 C5 C11 1.4(4) . . . . ?
O2 C11 C5 C6 33.4(3) . . . . ?
C10 C11 C5 C6 -80.2(3) . . . . ?
O2 C11 C5 C4 -145.3(3) . . . . ?
C10 C11 C5 C4 101.1(3) . . . . ?
C10 C9 C14 C13 -100.5(2) . . . . ?
C8 C9 C14 C13 12.4(2) . . . . ?
C18 C13 C14 C9 -151.81(18) . . . . ?
C15 C13 C14 C9 88.5(2) . . . . ?
C12 C13 C14 C9 -31.9(2) . . . . ?
C19 O4 C18 O3 3.8(5) . . . . ?
C19 O4 C18 C13 -178.8(3) . . . . ?
C15 C13 C18 O3 -136.2(3) . . . . ?
C12 C13 C18 O3 -12.3(4) . . . . ?
C14 C13 C18 O3 102.2(3) . . . . ?
C15 C13 C18 O4 46.4(3) . . . . ?
C12 C13 C18 O4 170.3(2) . . . . ?
C14 C13 C18 O4 -75.2(3) . . . . ?
O2 C11 C10 C9 -35.2(2) . . . . ?
C5 C11 C10 C9 81.3(2) . . . . ?
C14 C9 C10 C11 123.7(2) . . . . ?
C8 C9 C10 C11 9.5(2) . . . . ?
C6 C5 C4 C3 0.3(4) . . . . ?
C11 C5 C4 C3 179.0(3) . . . . ?
C5 C6 C1 C2 0.3(5) . . . . ?
C7 C6 C1 C2 180.0(3) . . . . ?
C5 C4 C3 C2 -0.5(5) . . . . ?
C4 C3 C2 C1 0.6(5) . . . . ?
C6 C1 C2 C3 -0.5(5) . . . . ?
C18 O4 C19 C20 86.0(4) . . . . ?
C15 O6 C16 C17 175.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.081