#------------------------------------------------------------------------------
#$Date: 2023-03-04 18:30:25 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281304 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/63/7246389.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_7246389
loop_
_publ_author_name
'Yu, Xiaotan'
'Gu, Xiaoxia'
'Zhao, Yunpeng'
'Wang, Fengqing'
'Sun, Weiguang'
'Qi, Changxing'
'Gu, Lianghu'
'Zhang, Yonghui'
_publ_section_title
;
 Collective synthesis of aspulvinone and its analogues by vinylogous aldol
 condensation of substituted tetronic acids with aldehydes.
;
_journal_issue                   7
_journal_name_full               'RSC advances'
_journal_page_first              4859
_journal_page_last               4864
_journal_paper_doi               10.1039/d2ra08133d
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C28 H32 O7'
_chemical_formula_weight         480.53
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-07-02 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                105.807(2)
_cell_angle_beta                 99.945(2)
_cell_angle_gamma                92.702(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3502(2)
_cell_length_b                   11.2071(2)
_cell_length_c                   13.7253(3)
_cell_measurement_reflns_used    16823
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.371
_cell_measurement_theta_min      3.416
_cell_volume                     1211.27(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25818
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.897
_diffrn_reflns_theta_min         3.411
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4775
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0600P)²+0.4379P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1104
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4485
_reflns_number_total             4775
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra08133d2.cif
_cod_data_source_block           1_a
_cod_database_code               7246389
_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_min   0.748
_shelx_estimated_absorpt_t_max   0.962
loop_
_space_group_symop_operation_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_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
C1A C 0.9035(3) 0.1484(2) 0.03843(19) 0.0345(6) Uani 0.609(3) 1 d D U P A 1
H1A1 H 0.9667 0.1164 -0.0134 0.052 Uiso 0.609(3) 1 calc R U P A 1
H1A2 H 0.7931 0.1103 0.0150 0.052 Uiso 0.609(3) 1 calc R U P A 1
H1A3 H 0.9500 0.1300 0.1011 0.052 Uiso 0.609(3) 1 calc R U P A 1
C2A C 0.8114(4) 0.3300(3) -0.0240(2) 0.0331(7) Uani 0.609(3) 1 d D U P A 1
H2A1 H 0.8136 0.4189 -0.0091 0.050 Uiso 0.609(3) 1 calc R U P A 1
H2A2 H 0.7006 0.2942 -0.0355 0.050 Uiso 0.609(3) 1 calc R U P A 1
H2A3 H 0.8563 0.2975 -0.0847 0.050 Uiso 0.609(3) 1 calc R U P A 1
C4A C 0.9948(3) 0.36297(19) 0.14943(16) 0.0268(5) Uani 0.609(3) 1 d D U P A 1
H4A H 1.0384 0.3163 0.1924 0.032 Uiso 0.609(3) 1 calc R U P A 1
C4B C 0.9377(4) 0.4416(3) 0.1057(2) 0.0257(8) Uani 0.391(3) 1 d D U P A 2
H4B H 0.8811 0.4896 0.0684 0.031 Uiso 0.391(3) 1 calc R U P A 2
C2B C 0.9686(5) 0.2164(3) 0.0932(4) 0.0438(11) Uani 0.391(3) 1 d D U P A 2
H2B1 H 1.0450 0.2540 0.1564 0.066 Uiso 0.391(3) 1 calc R U P A 2
H2B2 H 1.0248 0.1677 0.0431 0.066 Uiso 0.391(3) 1 calc R U P A 2
H2B3 H 0.8853 0.1636 0.1057 0.066 Uiso 0.391(3) 1 calc R U P A 2
C1B C 0.7716(7) 0.2801(6) -0.0427(4) 0.0525(16) Uani 0.391(3) 1 d D U P A 2
H1B1 H 0.8231 0.2564 -0.1016 0.079 Uiso 0.391(3) 1 calc R U P A 2
H1B2 H 0.7231 0.3563 -0.0412 0.079 Uiso 0.391(3) 1 calc R U P A 2
H1B3 H 0.6885 0.2156 -0.0471 0.079 Uiso 0.391(3) 1 calc R U P A 2
C3 C 0.90467(18) 0.29968(17) 0.05995(11) 0.0428(4) Uani 1 1 d D U . . .
C5 C 1.0352(2) 0.50116(14) 0.19015(13) 0.0449(4) Uani 1 1 d D U . . .
H5A H 0.9871 0.5388 0.1376 0.054 Uiso 0.609(3) 1 calc R U P A 1
H5B H 1.1528 0.5192 0.2015 0.054 Uiso 0.609(3) 1 calc R U P A 1
H5C H 1.0983 0.5659 0.1743 0.054 Uiso 0.391(3) 1 calc R U P A 2
H5D H 1.1114 0.4434 0.2063 0.054 Uiso 0.391(3) 1 calc R U P A 2
C6 C 0.97851(16) 0.56280(12) 0.28934(10) 0.0264(3) Uani 1 1 d . . . . .
C7 C 1.01645(14) 0.69101(11) 0.33637(9) 0.0221(2) Uani 1 1 d . . . . .
C8 C 0.96447(14) 0.74677(11) 0.42686(9) 0.0223(2) Uani 1 1 d . . . . .
H8 H 0.9897 0.8320 0.4577 0.027 Uiso 1 1 calc R U . . .
C9 C 0.87521(15) 0.67714(11) 0.47220(9) 0.0223(3) Uani 1 1 d . . . . .
C10 C 0.83626(14) 0.54807(11) 0.42962(9) 0.0206(2) Uani 1 1 d . . . . .
C11 C 0.88999(16) 0.49613(11) 0.33697(10) 0.0255(3) Uani 1 1 d . . . . .
H11 H 0.8643 0.4111 0.3055 0.031 Uiso 1 1 calc R U . . .
C12 C 0.71791(14) 0.33275(11) 0.43380(9) 0.0214(2) Uani 1 1 d . . . . .
C13 C 0.74729(14) 0.46809(11) 0.47665(9) 0.0205(2) Uani 1 1 d . . . . .
C14 C 0.67851(15) 0.49260(11) 0.56295(10) 0.0228(2) Uani 1 1 d . . . . .
C15 C 0.60827(14) 0.37877(11) 0.57501(9) 0.0220(2) Uani 1 1 d . . . . .
C16 C 0.53170(15) 0.36700(11) 0.65050(9) 0.0232(3) Uani 1 1 d . . . . .
H16 H 0.5270 0.4417 0.6998 0.028 Uiso 1 1 calc R U . . .
C17 C 0.45472(14) 0.25854(11) 0.66913(9) 0.0219(2) Uani 1 1 d . . . . .
C18 C 0.43754(15) 0.13741(11) 0.60192(10) 0.0236(3) Uani 1 1 d . . . . .
H18 H 0.4818 0.1219 0.5425 0.028 Uiso 1 1 calc R U . . .
C19 C 0.35463(15) 0.04078(11) 0.62392(10) 0.0245(3) Uani 1 1 d . . . . .
H19 H 0.3426 -0.0393 0.5789 0.029 Uiso 1 1 calc R U . . .
C20 C 0.28945(14) 0.06316(11) 0.71316(9) 0.0219(2) Uani 1 1 d . . . . .
C21 C 0.30397(14) 0.18246(11) 0.78200(9) 0.0218(3) Uani 1 1 d . . . . .
C22 C 0.38689(14) 0.27749(11) 0.75807(9) 0.0221(3) Uani 1 1 d . . . . .
H22 H 0.3981 0.3575 0.8031 0.027 Uiso 1 1 calc R U . . .
C23 C 0.22940(15) 0.20739(12) 0.87780(9) 0.0253(3) Uani 1 1 d . . . . .
H23A H 0.2243 0.2964 0.9042 0.030 Uiso 1 1 calc R U . . .
H23B H 0.1184 0.1675 0.8591 0.030 Uiso 1 1 calc R U . . .
C24 C 0.32288(16) 0.16120(12) 0.96185(10) 0.0272(3) Uani 1 1 d . . . . .
H24 H 0.3209 0.0752 0.9491 0.033 Uiso 1 1 calc R U . . .
C25 C 0.40810(16) 0.22991(14) 1.05243(10) 0.0314(3) Uani 1 1 d . . . . .
C26 C 0.4303(2) 0.36933(15) 1.08671(13) 0.0476(4) Uani 1 1 d . . . . .
H26A H 0.3952 0.4005 1.0287 0.071 Uiso 1 1 calc R U . . .
H26B H 0.5435 0.3972 1.1150 0.071 Uiso 1 1 calc R U . . .
H26C H 0.3663 0.3997 1.1384 0.071 Uiso 1 1 calc R U . . .
C27 C 0.4920(2) 0.17016(19) 1.13063(12) 0.0462(4) Uani 1 1 d . . . . .
H27A H 0.4674 0.0813 1.1052 0.069 Uiso 1 1 calc R U . . .
H27B H 0.4541 0.2003 1.1943 0.069 Uiso 1 1 calc R U . . .
H27C H 0.6080 0.1907 1.1423 0.069 Uiso 1 1 calc R U . . .
C28 C 0.77446(18) 0.97342(14) 0.73478(11) 0.0349(3) Uani 1 1 d . . . . .
H28A H 0.8107 0.9142 0.7707 0.052 Uiso 1 1 calc R U . . .
H28B H 0.6642 0.9475 0.6980 0.052 Uiso 1 1 calc R U . . .
H28C H 0.7788 1.0538 0.7836 0.052 Uiso 1 1 calc R U . . .
O1 O 1.10429(11) 0.75692(8) 0.29000(7) 0.0271(2) Uani 1 1 d . . . . .
H1O H 1.1145 0.8310 0.3221 0.032 Uiso 1 1 calc R U . . .
O2 O 0.82469(14) 0.73678(8) 0.56139(8) 0.0374(3) Uani 1 1 d . . . . .
H2O H 0.8503 0.8119 0.5756 0.045 Uiso 1 1 calc R U . . .
O3 O 0.66548(13) 0.59816(8) 0.63334(8) 0.0346(2) Uani 1 1 d . . . . .
H3O H 0.7142 0.6565 0.6217 0.041 Uiso 1 1 calc R U . . .
O4 O 0.75448(12) 0.26280(8) 0.35809(7) 0.0288(2) Uani 1 1 d . . . . .
O5 O 0.63352(10) 0.28154(7) 0.49339(6) 0.02172(19) Uani 1 1 d . . . . .
O6 O 0.20199(11) -0.03051(8) 0.73510(7) 0.0261(2) Uani 1 1 d . . . . .
H6O H 0.2182 -0.0983 0.6986 0.031 Uiso 1 1 calc R U . . .
O7 O 0.87911(11) 0.98059(8) 0.66289(7) 0.0275(2) Uani 1 1 d . . . . .
H7O H 0.9747 0.9828 0.6908 0.033 Uiso 1 1 calc R U . . .
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
C3 C1A H1A1 109.5 . . ?
C3 C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
C3 C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
C3 C2A H2A1 109.5 . . ?
C3 C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C3 C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C3 C4A C5 127.61(19) . . ?
C3 C4A H4A 116.2 . . ?
C5 C4A H4A 116.2 . . ?
C5 C4B C3 126.9(2) . . ?
C5 C4B H4B 116.5 . . ?
C3 C4B H4B 116.5 . . ?
C3 C2B H2B1 109.5 . . ?
C3 C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
C3 C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
C3 C1B H1B1 109.5 . . ?
C3 C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
C3 C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
C4A C3 C2A 135.6(2) . . ?
C2B C3 C4B 128.6(3) . . ?
C2B C3 C1B 126.7(3) . . ?
C4B C3 C1B 104.7(3) . . ?
C4A C3 C1A 113.12(17) . . ?
C2A C3 C1A 111.27(18) . . ?
C4B C5 C6 123.64(19) . . ?
C4A C5 C6 115.64(13) . . ?
C4A C5 H5A 108.4 . . ?
C6 C5 H5A 108.4 . . ?
C4A C5 H5B 108.4 . . ?
C6 C5 H5B 108.4 . . ?
H5A C5 H5B 107.4 . . ?
C4B C5 H5C 106.4 . . ?
C6 C5 H5C 106.4 . . ?
C4B C5 H5D 106.4 . . ?
C6 C5 H5D 106.4 . . ?
H5C C5 H5D 106.5 . . ?
C11 C6 C7 117.76(11) . . ?
C11 C6 C5 122.06(12) . . ?
C7 C6 C5 120.18(12) . . ?
O1 C7 C8 122.10(11) . . ?
O1 C7 C6 117.96(11) . . ?
C8 C7 C6 119.94(11) . . ?
C7 C8 C9 120.74(11) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
O2 C9 C8 118.66(11) . . ?
O2 C9 C10 119.52(11) . . ?
C8 C9 C10 121.82(11) . . ?
C9 C10 C11 115.24(11) . . ?
C9 C10 C13 124.28(11) . . ?
C11 C10 C13 120.48(11) . . ?
C6 C11 C10 124.48(11) . . ?
C6 C11 H11 117.8 . . ?
C10 C11 H11 117.8 . . ?
O4 C12 O5 118.06(10) . . ?
O4 C12 C13 131.23(11) . . ?
O5 C12 C13 110.71(10) . . ?
C14 C13 C12 104.00(10) . . ?
C14 C13 C10 133.12(11) . . ?
C12 C13 C10 122.87(11) . . ?
O3 C14 C13 132.35(12) . . ?
O3 C14 C15 117.18(11) . . ?
C13 C14 C15 110.47(10) . . ?
C16 C15 O5 125.43(11) . . ?
C16 C15 C14 127.00(11) . . ?
O5 C15 C14 107.58(10) . . ?
C15 C16 C17 131.58(11) . . ?
C15 C16 H16 114.2 . . ?
C17 C16 H16 114.2 . . ?
C22 C17 C18 118.00(11) . . ?
C22 C17 C16 117.56(11) . . ?
C18 C17 C16 124.38(11) . . ?
C19 C18 C17 120.11(11) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.22(11) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
O6 C20 C19 121.32(10) . . ?
O6 C20 C21 117.25(10) . . ?
C19 C20 C21 121.38(11) . . ?
C22 C21 C20 117.27(11) . . ?
C22 C21 C23 121.36(11) . . ?
C20 C21 C23 121.36(11) . . ?
C21 C22 C17 123.02(11) . . ?
C21 C22 H22 118.5 . . ?
C17 C22 H22 118.5 . . ?
C24 C23 C21 113.42(10) . . ?
C24 C23 H23A 108.9 . . ?
C21 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C21 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C25 C24 C23 127.05(12) . . ?
C25 C24 H24 116.5 . . ?
C23 C24 H24 116.5 . . ?
C24 C25 C26 124.81(14) . . ?
C24 C25 C27 121.10(14) . . ?
C26 C25 C27 114.09(14) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O7 C28 H28A 109.5 . . ?
O7 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O7 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C7 O1 H1O 109.5 . . ?
C9 O2 H2O 109.5 . . ?
C14 O3 H3O 109.5 . . ?
C12 O5 C15 107.24(9) . . ?
C20 O6 H6O 109.5 . . ?
C28 O7 H7O 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
C1A C3 1.639(3) . ?
C1A H1A1 0.9600 . ?
C1A H1A2 0.9600 . ?
C1A H1A3 0.9600 . ?
C2A C3 1.406(3) . ?
C2A H2A1 0.9600 . ?
C2A H2A2 0.9600 . ?
C2A H2A3 0.9600 . ?
C4A C3 1.317(3) . ?
C4A C5 1.496(2) . ?
C4A H4A 0.9300 . ?
C4B C5 1.286(4) . ?
C4B C3 1.534(3) . ?
C4B H4B 0.9300 . ?
C2B C3 1.249(4) . ?
C2B H2B1 0.9600 . ?
C2B H2B2 0.9600 . ?
C2B H2B3 0.9600 . ?
C1B C3 1.592(5) . ?
C1B H1B1 0.9600 . ?
C1B H1B2 0.9600 . ?
C1B H1B3 0.9600 . ?
C5 C6 1.5153(18) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C5 H5D 0.9700 . ?
C6 C11 1.3831(18) . ?
C6 C7 1.4010(17) . ?
C7 O1 1.3619(15) . ?
C7 C8 1.3822(17) . ?
C8 C9 1.3862(17) . ?
C8 H8 0.9300 . ?
C9 O2 1.3721(14) . ?
C9 C10 1.4032(16) . ?
C10 C11 1.4055(17) . ?
C10 C13 1.4799(17) . ?
C11 H11 0.9300 . ?
C12 O4 1.2150(15) . ?
C12 O5 1.3826(15) . ?
C12 C13 1.4614(16) . ?
C13 C14 1.3714(17) . ?
C14 O3 1.3306(15) . ?
C14 C15 1.4412(17) . ?
C15 C16 1.3398(18) . ?
C15 O5 1.3875(14) . ?
C16 C17 1.4520(17) . ?
C16 H16 0.9300 . ?
C17 C22 1.4018(17) . ?
C17 C18 1.4029(16) . ?
C18 C19 1.3867(17) . ?
C18 H18 0.9300 . ?
C19 C20 1.3910(17) . ?
C19 H19 0.9300 . ?
C20 O6 1.3791(14) . ?
C20 C21 1.3971(16) . ?
C21 C22 1.3860(17) . ?
C21 C23 1.5146(16) . ?
C22 H22 0.9300 . ?
C23 C24 1.5035(18) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.3290(19) . ?
C24 H24 0.9300 . ?
C25 C26 1.496(2) . ?
C25 C27 1.506(2) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 O7 1.4417(16) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
O1 H1O 0.8200 . ?
O2 H2O 0.8200 . ?
O3 H3O 0.8200 . ?
O6 H6O 0.8200 . ?
O7 H7O 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
C5 C4A C3 C2A -3.7(4) . . . . ?
C5 C4A C3 C1A 174.27(18) . . . . ?
C5 C4B C3 C2B -2.6(5) . . . . ?
C5 C4B C3 C1B 178.7(3) . . . . ?
C3 C4B C5 C6 -103.3(3) . . . . ?
C3 C4A C5 C6 119.4(2) . . . . ?
C4B C5 C6 C11 59.3(3) . . . . ?
C4A C5 C6 C11 -2.2(2) . . . . ?
C4B C5 C6 C7 -121.3(2) . . . . ?
C4A C5 C6 C7 177.20(15) . . . . ?
C11 C6 C7 O1 179.68(11) . . . . ?
C5 C6 C7 O1 0.22(19) . . . . ?
C11 C6 C7 C8 -0.51(18) . . . . ?
C5 C6 C7 C8 -179.97(13) . . . . ?
O1 C7 C8 C9 180.00(10) . . . . ?
C6 C7 C8 C9 0.19(18) . . . . ?
C7 C8 C9 O2 -179.28(11) . . . . ?
C7 C8 C9 C10 1.01(18) . . . . ?
O2 C9 C10 C11 178.53(11) . . . . ?
C8 C9 C10 C11 -1.76(17) . . . . ?
O2 C9 C10 C13 -2.29(18) . . . . ?
C8 C9 C10 C13 177.42(11) . . . . ?
C7 C6 C11 C10 -0.4(2) . . . . ?
C5 C6 C11 C10 179.09(13) . . . . ?
C9 C10 C11 C6 1.46(19) . . . . ?
C13 C10 C11 C6 -177.75(11) . . . . ?
O4 C12 C13 C14 -179.49(13) . . . . ?
O5 C12 C13 C14 0.51(13) . . . . ?
O4 C12 C13 C10 -0.5(2) . . . . ?
O5 C12 C13 C10 179.49(10) . . . . ?
C9 C10 C13 C14 2.7(2) . . . . ?
C11 C10 C13 C14 -178.14(12) . . . . ?
C9 C10 C13 C12 -175.92(11) . . . . ?
C11 C10 C13 C12 3.22(17) . . . . ?
C12 C13 C14 O3 -179.59(13) . . . . ?
C10 C13 C14 O3 1.6(2) . . . . ?
C12 C13 C14 C15 -0.04(13) . . . . ?
C10 C13 C14 C15 -178.86(12) . . . . ?
O3 C14 C15 C16 -0.65(19) . . . . ?
C13 C14 C15 C16 179.73(12) . . . . ?
O3 C14 C15 O5 179.19(10) . . . . ?
C13 C14 C15 O5 -0.43(14) . . . . ?
O5 C15 C16 C17 -1.0(2) . . . . ?
C14 C15 C16 C17 178.81(12) . . . . ?
C15 C16 C17 C22 178.67(12) . . . . ?
C15 C16 C17 C18 -4.2(2) . . . . ?
C22 C17 C18 C19 0.39(18) . . . . ?
C16 C17 C18 C19 -176.68(11) . . . . ?
C17 C18 C19 C20 -0.61(19) . . . . ?
C18 C19 C20 O6 177.90(11) . . . . ?
C18 C19 C20 C21 0.62(19) . . . . ?
O6 C20 C21 C22 -177.78(10) . . . . ?
C19 C20 C21 C22 -0.40(17) . . . . ?
O6 C20 C21 C23 1.10(17) . . . . ?
C19 C20 C21 C23 178.48(11) . . . . ?
C20 C21 C22 C17 0.18(17) . . . . ?
C23 C21 C22 C17 -178.70(11) . . . . ?
C18 C17 C22 C21 -0.18(18) . . . . ?
C16 C17 C22 C21 177.10(11) . . . . ?
C22 C21 C23 C24 -106.20(13) . . . . ?
C20 C21 C23 C24 74.97(15) . . . . ?
C21 C23 C24 C25 111.48(15) . . . . ?
C23 C24 C25 C26 -1.7(2) . . . . ?
C23 C24 C25 C27 178.23(12) . . . . ?
O4 C12 O5 C15 179.22(10) . . . . ?
C13 C12 O5 C15 -0.79(12) . . . . ?
C16 C15 O5 C12 -179.42(12) . . . . ?
C14 C15 O5 C12 0.74(12) . . . . ?
