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#$Date: 2020-04-23 23:28:00 +0300 (Thu, 23 Apr 2020) $
#$Revision: 251106 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/78/1557891.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_1557891
loop_
_publ_author_name
'Zhou, Jia'
'Gao, Ying'
'Chang, Jin-Ling'
'Yu, Heng-Yi'
'Chen, Juan'
'Zhou, Ming'
'Meng, Xiang-Gao'
'Ruan, Han-Li'
_publ_section_title
;
 Resorcylic Acid Lactones from an Ilyonectria sp.
;
_journal_name_full               'Journal of Natural Products'
_journal_paper_doi               10.1021/acs.jnatprod.9b01167
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C19 H21 Cl O7, H2 O'
_chemical_formula_sum            'C19 H23 Cl O8'
_chemical_formula_weight         414.82
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-12-18
_audit_creation_method
; 
Olex2 1.2 
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) 
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.05630(10)
_cell_length_b                   19.3072(4)
_cell_length_c                   19.3617(4)
_cell_measurement_reflns_used    6159
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.35
_cell_measurement_theta_min      4.57
_cell_volume                     1890.15(7)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0915
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25728
_diffrn_reflns_point_group_measured_fraction_full 0.938
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        66.582
_diffrn_reflns_theta_max         66.582
_diffrn_reflns_theta_min         3.232
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.200
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS-2008/1 (Bruker,2008) was used for absorption correction. 
wR2(int) was 0.1859 before and 0.0992 after correction. 
The Ratio of minimum to maximum transmission is 0.5898. 
The λ/2 correction factor is 0.0015. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       needle
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
; 
 Flack x determined using 1028 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.029(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         3112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0589P)²+0.8139P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1195
_reflns_Friedel_coverage         0.647
_reflns_Friedel_fraction_full    0.901
_reflns_Friedel_fraction_max     0.901
_reflns_number_gt                2773
_reflns_number_total             3112
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            np9b01167_si_007.cif
_cod_data_source_block           t
_cod_database_code               1557891
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_max   0.957
_shelx_estimated_absorpt_t_min   0.720
_olex2_refinement_description
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups 
 At 1.5 times of: 
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups 
2.a Free rotating group: 
 O8(H8A,H8B) 
2.b Ternary CH refined with riding coordinates: 
 C2(H2), C4(H4), C5(H5), C6(H6) 
2.c Secondary CH2 refined with riding coordinates: 
 C3(H3A,H3B), C11(H11A,H11B) 
2.d Aromatic/amide H refined with riding coordinates: 
 C7(H7), C8(H8), C9(H9), C15(H15) 
2.e Idealised Me refined as rotating group: 
 C1(H1A,H1B,H1C), C19(H19A,H19B,H19C) 
2.f Idealised tetrahedral OH refined as rotating group: 
 O3(H3), O6(H6A), O7(H7A) 
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3501(13) 0.4365(3) 0.3865(2) 0.0634(15) Uani 1 1 d . . . . .
H1A H 0.5349 0.4477 0.3844 0.095 Uiso 1 1 calc GR . . . .
H1B H 0.3119 0.4147 0.4300 0.095 Uiso 1 1 calc GR . . . .
H1C H 0.2474 0.4781 0.3823 0.095 Uiso 1 1 calc GR . . . .
C2 C 0.2812(9) 0.3877(2) 0.32838(19) 0.0379(9) Uani 1 1 d . . . . .
H2 H 0.0898 0.3797 0.3272 0.046 Uiso 1 1 calc R . . . .
C3 C 0.4259(9) 0.3195(2) 0.3339(2) 0.0408(10) Uani 1 1 d . . . . .
H3A H 0.4404 0.3077 0.3824 0.049 Uiso 1 1 calc R . . . .
H3B H 0.6041 0.3262 0.3165 0.049 Uiso 1 1 calc R . . . .
C4 C 0.3061(8) 0.2578(2) 0.2964(2) 0.0366(9) Uani 1 1 d . . . . .
H4 H 0.4282 0.2185 0.3003 0.044 Uiso 1 1 calc R . . . .
C5 C 0.2525(8) 0.27135(19) 0.2196(2) 0.0347(9) Uani 1 1 d . . . . .
H5 H 0.1344 0.3115 0.2163 0.042 Uiso 1 1 calc R . . . .
C6 C 0.1202(11) 0.2110(2) 0.1828(2) 0.0515(12) Uani 1 1 d . . . . .
H6 H -0.0590 0.2095 0.2019 0.062 Uiso 1 1 calc R . . . .
C7 C 0.0806(11) 0.2232(2) 0.1068(2) 0.0536(12) Uani 1 1 d . . . . .
H7 H -0.0150 0.1892 0.0837 0.064 Uiso 1 1 calc R . . . .
C8 C 0.1624(10) 0.2753(2) 0.0685(2) 0.0506(12) Uani 1 1 d . . . . .
H8 H 0.1015 0.2744 0.0232 0.061 Uiso 1 1 calc R . . . .
C9 C 0.3319(9) 0.3342(2) 0.0848(2) 0.0413(10) Uani 1 1 d . . . . .
H9 H 0.3293 0.3711 0.0540 0.050 Uiso 1 1 calc R . . . .
C10 C 0.4896(8) 0.3403(2) 0.1393(2) 0.0353(9) Uani 1 1 d . . . . .
C11 C 0.6816(8) 0.3991(2) 0.1510(2) 0.0369(9) Uani 1 1 d . . . . .
H11A H 0.8381 0.3913 0.1231 0.044 Uiso 1 1 calc R . . . .
H11B H 0.7357 0.3990 0.1991 0.044 Uiso 1 1 calc R . . . .
C12 C 0.5677(8) 0.4696(2) 0.1335(2) 0.0348(9) Uani 1 1 d . . . . .
C13 C 0.6615(9) 0.5037(2) 0.0753(2) 0.0391(10) Uani 1 1 d . . . . .
C14 C 0.5722(9) 0.5704(2) 0.0574(2) 0.0410(10) Uani 1 1 d . . . . .
C15 C 0.3765(10) 0.6016(2) 0.0963(2) 0.0451(10) Uani 1 1 d . . . . .
H15 H 0.3148 0.6453 0.0843 0.054 Uiso 1 1 calc R . . . .
C16 C 0.2731(9) 0.5679(2) 0.1528(2) 0.0416(10) Uani 1 1 d . . . . .
C17 C 0.3681(8) 0.50208(19) 0.1735(2) 0.0346(9) Uani 1 1 d . . . . .
C18 C 0.2448(8) 0.47253(19) 0.2360(2) 0.0349(9) Uani 1 1 d . . . . .
C19 C 0.4307(16) 0.1205(4) 0.1597(4) 0.105(3) Uani 1 1 d . . . . .
H19A H 0.3735 0.1142 0.1128 0.157 Uiso 1 1 calc GR . . . .
H19B H 0.4835 0.0766 0.1786 0.157 Uiso 1 1 calc GR . . . .
H19C H 0.5779 0.1519 0.1608 0.157 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.8906(3) 0.46634(7) 0.02044(6) 0.0640(4) Uani 1 1 d . . . . .
O1 O 0.0462(6) 0.49576(16) 0.26310(17) 0.0510(8) Uani 1 1 d . . . . .
O2 O 0.3708(6) 0.41771(13) 0.26230(13) 0.0374(6) Uani 1 1 d . . . . .
O3 O 0.0655(6) 0.24026(15) 0.33078(14) 0.0442(7) Uani 1 1 d . . . . .
H3 H 0.0275 0.1998 0.3224 0.066 Uiso 1 1 calc GR . . . .
O4 O 0.5028(6) 0.29066(15) 0.19069(15) 0.0413(7) Uani 1 1 d . . . . .
O5 O 0.2266(13) 0.14720(19) 0.1982(2) 0.0980(17) Uani 1 1 d . . . . .
O6 O 0.6826(7) 0.60051(17) 0.00122(17) 0.0593(9) Uani 1 1 d . . . . .
H6A H 0.6080 0.6374 -0.0067 0.089 Uiso 1 1 calc GR . . . .
O7 O 0.0797(7) 0.60211(16) 0.18679(17) 0.0560(9) Uani 1 1 d . . . . .
H7A H 0.0233 0.5778 0.2182 0.084 Uiso 1 1 calc GR . . . .
O8 O -0.0210(7) 0.26856(17) 0.46898(16) 0.0512(8) Uani 1 1 d . . . . .
H8A H 0.1251 0.2589 0.4885 0.077 Uiso 1 1 d G . . . .
H8B H 0.0132 0.2672 0.4260 0.077 Uiso 1 1 d G . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2 110.1 . . ?
C1 C2 C3 112.3(4) . . ?
C3 C2 H2 110.1 . . ?
O2 C2 C1 109.3(3) . . ?
O2 C2 H2 110.1 . . ?
O2 C2 C3 104.8(3) . . ?
C2 C3 H3A 108.0 . . ?
C2 C3 H3B 108.0 . . ?
C2 C3 C4 117.1(3) . . ?
H3A C3 H3B 107.3 . . ?
C4 C3 H3A 108.0 . . ?
C4 C3 H3B 108.0 . . ?
C3 C4 H4 108.5 . . ?
C3 C4 C5 113.5(3) . . ?
C5 C4 H4 108.5 . . ?
O3 C4 C3 107.6(3) . . ?
O3 C4 H4 108.5 . . ?
O3 C4 C5 110.0(3) . . ?
C4 C5 H5 107.9 . . ?
C6 C5 C4 113.7(3) . . ?
C6 C5 H5 107.9 . . ?
O4 C5 C4 105.5(3) . . ?
O4 C5 H5 107.9 . . ?
O4 C5 C6 113.9(4) . . ?
C5 C6 H6 104.6 . . ?
C7 C6 C5 113.4(4) . . ?
C7 C6 H6 104.6 . . ?
O5 C6 C5 114.3(4) . . ?
O5 C6 H6 104.6 . . ?
O5 C6 C7 113.9(4) . . ?
C6 C7 H7 115.5 . . ?
C8 C7 C6 129.0(4) . . ?
C8 C7 H7 115.5 . . ?
C7 C8 H8 114.4 . . ?
C7 C8 C9 131.1(4) . . ?
C9 C8 H8 114.4 . . ?
C8 C9 H9 116.8 . . ?
C10 C9 C8 126.5(4) . . ?
C10 C9 H9 116.8 . . ?
C9 C10 C11 124.9(4) . . ?
C9 C10 O4 122.6(4) . . ?
O4 C10 C11 112.4(3) . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
C10 C11 C12 113.4(3) . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C13 C12 C11 118.5(4) . . ?
C13 C12 C17 118.5(4) . . ?
C17 C12 C11 123.0(3) . . ?
C12 C13 C14 121.6(4) . . ?
C12 C13 Cl1 122.0(3) . . ?
C14 C13 Cl1 116.4(3) . . ?
C15 C14 C13 119.6(4) . . ?
O6 C14 C13 117.3(4) . . ?
O6 C14 C15 123.1(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(4) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 121.3(4) . . ?
O7 C16 C15 115.6(4) . . ?
O7 C16 C17 123.1(4) . . ?
C12 C17 C18 125.3(4) . . ?
C16 C17 C12 118.9(4) . . ?
C16 C17 C18 115.8(4) . . ?
O1 C18 C17 124.0(4) . . ?
O1 C18 O2 121.4(4) . . ?
O2 C18 C17 114.6(4) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O5 C19 H19A 109.5 . . ?
O5 C19 H19B 109.5 . . ?
O5 C19 H19C 109.5 . . ?
C18 O2 C2 119.7(3) . . ?
C4 O3 H3 109.5 . . ?
C10 O4 C5 114.8(3) . . ?
C19 O5 C6 120.8(5) . . ?
C14 O6 H6A 109.5 . . ?
C16 O7 H7A 109.5 . . ?
H8A O8 H8B 104.5 . . ?
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 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.509(6) . ?
C2 H2 0.9800 . ?
C2 C3 1.510(6) . ?
C2 O2 1.476(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.521(6) . ?
C4 H4 0.9800 . ?
C4 C5 1.534(5) . ?
C4 O3 1.428(5) . ?
C5 H5 0.9800 . ?
C5 C6 1.521(6) . ?
C5 O4 1.433(5) . ?
C6 H6 0.9800 . ?
C6 C7 1.502(7) . ?
C6 O5 1.377(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.317(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.458(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.327(6) . ?
C10 C11 1.511(6) . ?
C10 O4 1.384(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.517(5) . ?
C12 C13 1.388(6) . ?
C12 C17 1.418(6) . ?
C13 C14 1.408(6) . ?
C13 Cl1 1.729(4) . ?
C14 C15 1.382(6) . ?
C14 O6 1.353(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(6) . ?
C16 C17 1.417(6) . ?
C16 O7 1.351(5) . ?
C17 C18 1.476(5) . ?
C18 O1 1.218(5) . ?
C18 O2 1.336(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 O5 1.374(8) . ?
O3 H3 0.8200 . ?
O6 H6A 0.8200 . ?
O7 H7A 0.8200 . ?
O8 H8A 0.8500 . ?
O8 H8B 0.8502 . ?
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
C1 C2 C3 C4 158.1(4) . . . . ?
C1 C2 O2 C18 -71.2(5) . . . . ?
C2 C3 C4 C5 53.5(5) . . . . ?
C2 C3 C4 O3 -68.5(4) . . . . ?
C3 C2 O2 C18 168.2(3) . . . . ?
C3 C4 C5 C6 -177.2(4) . . . . ?
C3 C4 C5 O4 57.4(4) . . . . ?
C4 C5 C6 C7 -177.1(4) . . . . ?
C4 C5 C6 O5 -44.3(6) . . . . ?
C4 C5 O4 C10 -144.5(3) . . . . ?
C5 C6 C7 C8 6.0(8) . . . . ?
C5 C6 O5 C19 -90.1(7) . . . . ?
C6 C5 O4 C10 90.2(4) . . . . ?
C6 C7 C8 C9 5.5(10) . . . . ?
C7 C6 O5 C19 42.5(8) . . . . ?
C7 C8 C9 C10 15.9(8) . . . . ?
C8 C9 C10 C11 173.9(4) . . . . ?
C8 C9 C10 O4 -3.1(7) . . . . ?
C9 C10 C11 C12 42.7(5) . . . . ?
C9 C10 O4 C5 -52.2(5) . . . . ?
C10 C11 C12 C13 -109.1(4) . . . . ?
C10 C11 C12 C17 70.3(5) . . . . ?
C11 C10 O4 C5 130.4(3) . . . . ?
C11 C12 C13 C14 -177.5(4) . . . . ?
C11 C12 C13 Cl1 3.2(6) . . . . ?
C11 C12 C17 C16 -179.7(4) . . . . ?
C11 C12 C17 C18 -0.3(6) . . . . ?
C12 C13 C14 C15 -3.4(7) . . . . ?
C12 C13 C14 O6 177.5(4) . . . . ?
C12 C17 C18 O1 -167.7(4) . . . . ?
C12 C17 C18 O2 13.2(6) . . . . ?
C13 C12 C17 C16 -0.3(6) . . . . ?
C13 C12 C17 C18 179.1(4) . . . . ?
C13 C14 C15 C16 1.0(7) . . . . ?
C14 C15 C16 C17 1.8(7) . . . . ?
C14 C15 C16 O7 -178.9(4) . . . . ?
C15 C16 C17 C12 -2.2(6) . . . . ?
C15 C16 C17 C18 178.4(4) . . . . ?
C16 C17 C18 O1 11.6(6) . . . . ?
C16 C17 C18 O2 -167.5(3) . . . . ?
C17 C12 C13 C14 3.0(6) . . . . ?
C17 C12 C13 Cl1 -176.2(3) . . . . ?
C17 C18 O2 C2 174.3(3) . . . . ?
Cl1 C13 C14 C15 175.8(3) . . . . ?
Cl1 C13 C14 O6 -3.2(5) . . . . ?
O1 C18 O2 C2 -4.8(5) . . . . ?
O2 C2 C3 C4 -83.3(4) . . . . ?
O3 C4 C5 C6 -56.5(5) . . . . ?
O3 C4 C5 O4 178.1(3) . . . . ?
O4 C5 C6 C7 -56.3(5) . . . . ?
O4 C5 C6 O5 76.5(5) . . . . ?
O4 C10 C11 C12 -140.0(3) . . . . ?
O5 C6 C7 C8 -127.1(6) . . . . ?
O6 C14 C15 C16 180.0(4) . . . . ?
O7 C16 C17 C12 178.6(4) . . . . ?
O7 C16 C17 C18 -0.8(6) . . . . ?
