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#$Date: 2020-04-23 23:28:25 +0300 (Thu, 23 Apr 2020) $
#$Revision: 251107 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/78/1557892.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_1557892
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         'C18 H22 O6, 2(H2 O)'
_chemical_formula_sum            'C18 H26 O8'
_chemical_formula_weight         370.39
_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
_audit_creation_date             2018-11-16
_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                   8.4937(2)
_cell_length_b                   13.9436(3)
_cell_length_c                   16.0615(3)
_cell_measurement_reflns_used    5157
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      68.83
_cell_measurement_theta_min      8.23
_cell_volume                     1902.21(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-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297.15
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.0648
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12105
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        64.975
_diffrn_reflns_theta_max         64.975
_diffrn_reflns_theta_min         7.591
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_T_max  0.7532
_exptl_absorpt_correction_T_min  0.6286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
SADABS-2008/1 (Bruker,2008) was used for absorption correction. 
wR2(int) was 0.1637 before and 0.0370 after correction. 
The Ratio of minimum to maximum transmission is 0.8346. 
The λ/2 correction factor is 0.0015. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details
; 
 Flack x determined using 1188 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.11(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         3140
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0314
_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)+(0.0654P)²+0.0547P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0875
_refine_ls_wR_factor_ref         0.1051
_reflns_Friedel_coverage         0.729
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.972
_reflns_number_gt                2922
_reflns_number_total             3140
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            np9b01167_si_006.cif
_cod_data_source_block           cu_181115b_0m
_cod_database_code               1557892
_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   0.950
_shelx_estimated_absorpt_t_min   0.904
_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. Restrained distances 
 O7-H7D = O7-H7C 
 0.82 with sigma of 0.01 
 O8-H8C = O8-H8D 
 0.82 with sigma of 0.01 
 H7D-H7C = H8C-H8D 
 1.35 with sigma of 0.02 
3.a Ternary CH refined with riding coordinates: 
 C2(H2), C3(H3) 
3.b Secondary CH2 refined with riding coordinates: 
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C11(H11A,H11B) 
3.c Aromatic/amide H refined with riding coordinates: 
 C4(H4), C5(H5), C13(H13), C15(H15) 
3.d Idealised Me refined as rotating group: 
 C1(H1A,H1B,H1C) 
3.e Idealised tetrahedral OH refined as rotating group: 
 O3(H3A), O5(H5A), O6(H6) 
;
_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 0.5274(4) 0.5579(3) 0.7198(2) 0.0577(8) Uani 1 1 d . . . . .
H1A H 0.4292 0.5742 0.6938 0.087 Uiso 1 1 calc GR . . . .
H1B H 0.5693 0.5010 0.6944 0.087 Uiso 1 1 calc GR . . . .
H1C H 0.6006 0.6097 0.7129 0.087 Uiso 1 1 calc GR . . . .
C2 C 0.5011(3) 0.54005(19) 0.81108(17) 0.0427(6) Uani 1 1 d . . . . .
H2 H 0.6005 0.5195 0.8364 0.051 Uiso 1 1 calc R . . . .
C3 C 0.3761(3) 0.46395(19) 0.82745(17) 0.0457(6) Uani 1 1 d . . . . .
H3 H 0.4001 0.4080 0.7928 0.055 Uiso 1 1 calc R . . . .
C4 C 0.2106(3) 0.49502(19) 0.80893(17) 0.0434(6) Uani 1 1 d . . . . .
H4 H 0.1589 0.5307 0.8495 0.052 Uiso 1 1 calc R . . . .
C5 C 0.1320(3) 0.4759(2) 0.73967(18) 0.0497(7) Uani 1 1 d . . . . .
H5 H 0.1810 0.4371 0.7004 0.060 Uiso 1 1 calc R . . . .
C6 C -0.0290(3) 0.5119(2) 0.7198(2) 0.0528(7) Uani 1 1 d . . . . .
H6A H -0.0745 0.5404 0.7694 0.063 Uiso 1 1 calc R . . . .
H6B H -0.0950 0.4583 0.7036 0.063 Uiso 1 1 calc R . . . .
C7 C -0.0281(4) 0.5866(2) 0.64950(19) 0.0545(7) Uani 1 1 d . . . . .
H7A H -0.0005 0.5549 0.5978 0.065 Uiso 1 1 calc R . . . .
H7B H -0.1336 0.6123 0.6433 0.065 Uiso 1 1 calc R . . . .
C8 C 0.0854(4) 0.6695(2) 0.66355(18) 0.0512(7) Uani 1 1 d . . . . .
H8A H 0.0767 0.7137 0.6172 0.061 Uiso 1 1 calc R . . . .
H8B H 0.1920 0.6446 0.6640 0.061 Uiso 1 1 calc R . . . .
C9 C 0.0570(3) 0.7243(2) 0.7442(2) 0.0519(7) Uani 1 1 d . . . . .
H9A H -0.0175 0.7756 0.7335 0.062 Uiso 1 1 calc R . . . .
H9B H 0.0096 0.6813 0.7845 0.062 Uiso 1 1 calc R . . . .
C10 C 0.2043(3) 0.76667(18) 0.78140(18) 0.0415(6) Uani 1 1 d . . . . .
C11 C 0.2151(3) 0.76511(17) 0.87533(17) 0.0410(6) Uani 1 1 d . . . . .
H11A H 0.1199 0.7933 0.8980 0.049 Uiso 1 1 calc R . . . .
H11B H 0.2191 0.6989 0.8936 0.049 Uiso 1 1 calc R . . . .
C12 C 0.3548(3) 0.81736(17) 0.91101(14) 0.0370(5) Uani 1 1 d . . . . .
C13 C 0.3245(3) 0.90463(18) 0.94888(16) 0.0414(6) Uani 1 1 d . . . . .
H13 H 0.2209 0.9250 0.9550 0.050 Uiso 1 1 calc R . . . .
C14 C 0.4461(3) 0.96258(18) 0.97801(17) 0.0429(6) Uani 1 1 d . . . . .
C15 C 0.6002(3) 0.93394(18) 0.97033(16) 0.0425(6) Uani 1 1 d . . . . .
H15 H 0.6813 0.9731 0.9892 0.051 Uiso 1 1 calc R . . . .
C16 C 0.6336(3) 0.84551(18) 0.93400(15) 0.0387(6) Uani 1 1 d . . . . .
C17 C 0.5130(3) 0.78480(19) 0.90451(15) 0.0371(6) Uani 1 1 d . . . . .
C18 C 0.5628(3) 0.69206(18) 0.86892(16) 0.0404(6) Uani 1 1 d . . . . .
O1 O 0.7019(2) 0.67197(15) 0.85751(14) 0.0582(6) Uani 1 1 d . . . . .
O2 O 0.4494(2) 0.62952(12) 0.85102(11) 0.0406(4) Uani 1 1 d . . . . .
O3 O 0.3793(3) 0.43438(14) 0.91319(13) 0.0535(5) Uani 1 1 d . . . . .
H3A H 0.4649 0.4100 0.9237 0.080 Uiso 1 1 calc GR . . . .
O4 O 0.3076(3) 0.80052(16) 0.73855(12) 0.0551(5) Uani 1 1 d . . . . .
O5 O 0.4052(3) 1.04842(14) 1.01125(15) 0.0611(6) Uani 1 1 d . . . . .
H5A H 0.4846 1.0805 1.0193 0.092 Uiso 1 1 calc GR . . . .
O6 O 0.7880(2) 0.82280(14) 0.92953(13) 0.0490(5) Uani 1 1 d . . . . .
H6 H 0.7986 0.7731 0.9029 0.074 Uiso 1 1 calc GR . . . .
O7 O 0.3726(3) 0.67203(17) 0.4657(2) 0.0753(7) Uani 1 1 d D . . . .
H7C H 0.290(4) 0.641(3) 0.466(3) 0.113 Uiso 1 1 d DR . . . .
O8 O 0.8413(2) 0.66263(15) 0.43212(13) 0.0514(5) Uani 1 1 d D . . . .
H8C H 0.822(4) 0.677(3) 0.3826(11) 0.077 Uiso 1 1 d DR . . . .
H8D H 0.768(3) 0.626(2) 0.444(2) 0.077 Uiso 1 1 d DR . . . .
H7D H 0.363(6) 0.714(3) 0.503(2) 0.118(19) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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 108.9 . . ?
C1 C2 C3 112.8(2) . . ?
C3 C2 H2 108.9 . . ?
O2 C2 C1 109.3(2) . . ?
O2 C2 H2 108.9 . . ?
O2 C2 C3 107.9(2) . . ?
C2 C3 H3 108.2 . . ?
C4 C3 C2 114.7(2) . . ?
C4 C3 H3 108.2 . . ?
O3 C3 C2 110.6(2) . . ?
O3 C3 H3 108.2 . . ?
O3 C3 C4 106.9(2) . . ?
C3 C4 H4 117.2 . . ?
C5 C4 C3 125.5(3) . . ?
C5 C4 H4 117.2 . . ?
C4 C5 H5 117.5 . . ?
C4 C5 C6 125.1(3) . . ?
C6 C5 H5 117.5 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
C5 C6 C7 112.4(3) . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C6 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 C6 114.1(2) . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C7 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
C7 C8 C9 114.0(3) . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 C8 113.7(2) . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
C9 C10 C11 116.1(2) . . ?
O4 C10 C9 122.0(3) . . ?
O4 C10 C11 121.9(3) . . ?
C10 C11 H11A 108.6 . . ?
C10 C11 H11B 108.6 . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 C10 114.9(2) . . ?
C12 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
C13 C12 C11 116.5(2) . . ?
C13 C12 C17 119.2(2) . . ?
C17 C12 C11 124.2(2) . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.3(2) . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 120.5(2) . . ?
O5 C14 C13 117.0(3) . . ?
O5 C14 C15 122.4(3) . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.3(2) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 C17 121.6(2) . . ?
O6 C16 C15 115.3(2) . . ?
O6 C16 C17 123.1(2) . . ?
C12 C17 C18 125.4(2) . . ?
C16 C17 C12 118.0(2) . . ?
C16 C17 C18 116.6(2) . . ?
O1 C18 C17 122.2(2) . . ?
O1 C18 O2 121.0(2) . . ?
O2 C18 C17 116.8(2) . . ?
C18 O2 C2 115.74(19) . . ?
C3 O3 H3A 109.5 . . ?
C14 O5 H5A 109.5 . . ?
C16 O6 H6 109.5 . . ?
H7C O7 H7D 106(3) . . ?
H8C O8 H8D 103(3) . . ?
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 1.504(4) . ?
C2 H2 0.9800 . ?
C2 C3 1.524(4) . ?
C2 O2 1.470(3) . ?
C3 H3 0.9800 . ?
C3 C4 1.501(4) . ?
C3 O3 1.438(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.325(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.491(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.537(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.521(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.524(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.507(4) . ?
C10 C11 1.512(4) . ?
C10 O4 1.211(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.506(4) . ?
C12 C13 1.385(4) . ?
C12 C17 1.422(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.393(4) . ?
C14 C15 1.374(4) . ?
C14 O5 1.356(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.393(4) . ?
C16 C17 1.411(4) . ?
C16 O6 1.351(3) . ?
C17 C18 1.476(4) . ?
C18 O1 1.228(3) . ?
C18 O2 1.331(3) . ?
O3 H3A 0.8200 . ?
O5 H5A 0.8200 . ?
O6 H6 0.8200 . ?
O7 H7C 0.823(14) . ?
O7 H7D 0.843(14) . ?
O8 H8C 0.834(13) . ?
O8 H8D 0.827(13) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1C O1 0.96 2.62 3.102(4) 111.0 .
C15 H15 O3 0.93 2.64 3.534(3) 162.5 2_567
O3 H3A O8 0.82 1.94 2.748(3) 169.8 4_665
O5 H5A O7 0.82 1.78 2.582(3) 167.2 3_656
O6 H6 O1 0.82 1.79 2.509(3) 146.0 .
O7 H7C O3 0.823(14) 1.98(2) 2.738(3) 153(5) 4_564
O8 H8C O4 0.834(13) 1.976(15) 2.804(3) 171(4) 2_566
O8 H8D O5 0.827(13) 1.963(14) 2.784(3) 172(4) 3_646
O7 H7D O8 0.843(14) 2.020(19) 2.842(3) 165(5) 2_466
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 -71.7(3) . . . . ?
C1 C2 C3 O3 167.4(2) . . . . ?
C1 C2 O2 C18 -79.9(3) . . . . ?
C2 C3 C4 C5 98.1(3) . . . . ?
C3 C2 O2 C18 157.1(2) . . . . ?
C3 C4 C5 C6 -176.3(3) . . . . ?
C4 C5 C6 C7 110.1(3) . . . . ?
C5 C6 C7 C8 -52.6(4) . . . . ?
C6 C7 C8 C9 -57.2(4) . . . . ?
C7 C8 C9 C10 149.2(3) . . . . ?
C8 C9 C10 C11 -142.8(2) . . . . ?
C8 C9 C10 O4 37.6(4) . . . . ?
C9 C10 C11 C12 -173.6(2) . . . . ?
C10 C11 C12 C13 106.2(3) . . . . ?
C10 C11 C12 C17 -70.7(3) . . . . ?
C11 C12 C13 C14 -174.8(2) . . . . ?
C11 C12 C17 C16 174.1(2) . . . . ?
C11 C12 C17 C18 -5.7(4) . . . . ?
C12 C13 C14 C15 -0.5(4) . . . . ?
C12 C13 C14 O5 177.5(2) . . . . ?
C12 C17 C18 O1 172.6(3) . . . . ?
C12 C17 C18 O2 -8.7(4) . . . . ?
C13 C12 C17 C16 -2.8(3) . . . . ?
C13 C12 C17 C18 177.5(2) . . . . ?
C13 C14 C15 C16 -0.8(4) . . . . ?
C14 C15 C16 C17 0.3(4) . . . . ?
C14 C15 C16 O6 -179.5(2) . . . . ?
C15 C16 C17 C12 1.5(3) . . . . ?
C15 C16 C17 C18 -178.7(2) . . . . ?
C16 C17 C18 O1 -7.1(4) . . . . ?
C16 C17 C18 O2 171.5(2) . . . . ?
C17 C12 C13 C14 2.3(4) . . . . ?
C17 C18 O2 C2 176.5(2) . . . . ?
O1 C18 O2 C2 -4.8(4) . . . . ?
O2 C2 C3 C4 49.1(3) . . . . ?
O2 C2 C3 O3 -71.9(3) . . . . ?
O3 C3 C4 C5 -139.0(3) . . . . ?
O4 C10 C11 C12 5.9(4) . . . . ?
O5 C14 C15 C16 -178.7(2) . . . . ?
O6 C16 C17 C12 -178.7(2) . . . . ?
O6 C16 C17 C18 1.1(4) . . . . ?
