# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_a
_database_code_depnum_ccdc_archive 'CCDC 2183460'
loop_
_audit_author_name
_audit_author_address
'Xiaotan Yu'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2022-07-02 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H32 O7'
_chemical_formula_weight         480.53

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3502(2)
_cell_length_b                   11.2071(2)
_cell_length_c                   13.7253(3)
_cell_angle_alpha                105.807(2)
_cell_angle_beta                 99.945(2)
_cell_angle_gamma                92.702(2)
_cell_volume                     1211.27(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    16823
_cell_measurement_theta_min      3.416
_cell_measurement_theta_max      73.371

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_F_000             512
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.770
_shelx_estimated_absorpt_T_min   0.748
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25818
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.411
_diffrn_reflns_theta_max         73.897
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4775
_reflns_number_gt                4485
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+0.4379P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4775
_refine_ls_number_parameters     351
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.1104
_refine_ls_wR_factor_gt          0.1084
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.001
_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_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 . . .


_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
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_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_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) . . . . ?

_refine_diff_density_max         0.275
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.051

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2204675'
loop_
_audit_author_name
_audit_author_address
'Xiaotan Yu'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2022-09-01 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H24 O6'
_chemical_formula_weight         444.46

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4836(2)
_cell_length_b                   10.8282(2)
_cell_length_c                   11.0718(3)
_cell_angle_alpha                115.718(2)
_cell_angle_beta                 91.618(2)
_cell_angle_gamma                101.288(2)
_cell_volume                     1101.30(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    18352
_cell_measurement_theta_min      4.338
_cell_measurement_theta_max      73.600

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_F_000             468
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.775
_shelx_estimated_absorpt_T_min   0.860
_shelx_estimated_absorpt_T_max   0.860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23562
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.336
_diffrn_reflns_theta_max         73.901
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4375
_reflns_number_gt                4251
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0544P)²+0.4453P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4375
_refine_ls_number_parameters     301
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.1027
_refine_ls_wR_factor_gt          0.1021
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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_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 -0.02316(13) 0.52646(13) 1.24356(13) 0.0253(3) Uani 1 1 d . . . . .
H1A H -0.0721 0.4609 1.1572 0.038 Uiso 1 1 calc R U . . .
H1B H -0.0827 0.5602 1.3081 0.038 Uiso 1 1 calc R U . . .
H1C H 0.0310 0.4803 1.2731 0.038 Uiso 1 1 calc R U . . .
C2 C 0.17580(13) 0.20895(12) 0.88041(13) 0.0238(3) Uani 1 1 d . . . . .
H2A H 0.1935 0.1234 0.8133 0.036 Uiso 1 1 calc R U . . .
H2B H 0.0902 0.2167 0.8559 0.036 Uiso 1 1 calc R U . . .
H2C H 0.1792 0.2076 0.9666 0.036 Uiso 1 1 calc R U . . .
C3 C 0.25554(11) 0.45769(12) 0.97234(11) 0.0184(2) Uani 1 1 d . . . . .
C4 C 0.16326(11) 0.47795(12) 1.06336(12) 0.0198(2) Uani 1 1 d . . . . .
H4 H 0.1131 0.4017 1.0716 0.024 Uiso 1 1 calc R U . . .
C5 C 0.14701(11) 0.61337(13) 1.14159(12) 0.0208(2) Uani 1 1 d . . . . .
C6 C 0.22360(12) 0.72854(13) 1.13144(12) 0.0224(3) Uani 1 1 d . . . . .
H6 H 0.2119 0.8188 1.1835 0.027 Uiso 1 1 calc R U . . .
C7 C 0.31710(12) 0.70732(12) 1.04320(12) 0.0210(2) Uani 1 1 d . . . . .
H7 H 0.3688 0.7846 1.0379 0.025 Uiso 1 1 calc R U . . .
C8 C 0.33611(11) 0.57195(12) 0.96123(12) 0.0185(2) Uani 1 1 d . . . . .
C9 C 0.42712(11) 0.54326(12) 0.86028(12) 0.0191(2) Uani 1 1 d . . . . .
H9 H 0.4203 0.4487 0.8022 0.023 Uiso 1 1 calc R U . . .
C10 C 0.51905(11) 0.63478(12) 0.84010(12) 0.0187(2) Uani 1 1 d . . . . .
C11 C 0.60242(11) 0.60653(12) 0.73214(12) 0.0185(2) Uani 1 1 d . . . . .
C12 C 0.67841(11) 0.72988(12) 0.74592(12) 0.0186(2) Uani 1 1 d . . . . .
C13 C 0.64473(11) 0.84068(12) 0.86544(12) 0.0192(2) Uani 1 1 d . . . . .
C14 C 1.07230(12) 0.85136(15) 0.89446(14) 0.0279(3) Uani 1 1 d . . . . .
H14A H 1.1277 0.7959 0.8378 0.042 Uiso 1 1 calc R U . . .
H14B H 1.0784 0.8491 0.9801 0.042 Uiso 1 1 calc R U . . .
H14C H 1.0999 0.9469 0.9081 0.042 Uiso 1 1 calc R U . . .
C15 C 0.91061(12) 0.80229(12) 0.71338(12) 0.0191(2) Uani 1 1 d . . . . .
C16 C 0.77656(11) 0.76636(12) 0.66593(12) 0.0189(2) Uani 1 1 d . . . . .
C17 C 0.73879(13) 0.77160(13) 0.54721(13) 0.0243(3) Uani 1 1 d . . . . .
H17 H 0.6502 0.7492 0.5155 0.029 Uiso 1 1 calc R U . . .
C18 C 0.83214(14) 0.81002(14) 0.47525(13) 0.0271(3) Uani 1 1 d . . . . .
H18 H 0.8060 0.8135 0.3960 0.033 Uiso 1 1 calc R U . . .
C19 C 0.96395(13) 0.84303(13) 0.52212(13) 0.0250(3) Uani 1 1 d . . . . .
H19 H 1.0262 0.8679 0.4735 0.030 Uiso 1 1 calc R U . . .
C20 C 1.00445(12) 0.83951(12) 0.64089(13) 0.0221(3) Uani 1 1 d . . . . .
H20 H 1.0933 0.8618 0.6718 0.027 Uiso 1 1 calc R U . . .
C21 C 0.68074(12) 0.44157(13) 0.54263(13) 0.0240(3) Uani 1 1 d . . . . .
H21A H 0.7701 0.4817 0.5877 0.029 Uiso 1 1 calc R U . . .
H21B H 0.6669 0.4821 0.4819 0.029 Uiso 1 1 calc R U . . .
C22 C 0.65831(12) 0.28518(13) 0.46520(13) 0.0228(3) Uani 1 1 d . . . . .
C23 C 0.65838(14) 0.20221(15) 0.53195(14) 0.0308(3) Uani 1 1 d . . . . .
H23 H 0.6736 0.2442 0.6258 0.037 Uiso 1 1 calc R U . . .
C24 C 0.63588(15) 0.05715(16) 0.45913(17) 0.0377(3) Uani 1 1 d . . . . .
H24 H 0.6376 0.0021 0.5041 0.045 Uiso 1 1 calc R U . . .
C25 C 0.61069(14) -0.00630(14) 0.31848(17) 0.0379(4) Uani 1 1 d . . . . .
H25 H 0.5910 -0.1040 0.2699 0.046 Uiso 1 1 calc R U . . .
C26 C 0.61501(13) 0.07565(15) 0.25141(14) 0.0320(3) Uani 1 1 d . . . . .
H26 H 0.6025 0.0338 0.1574 0.038 Uiso 1 1 calc R U . . .
C27 C 0.63803(12) 0.22083(14) 0.32482(13) 0.0260(3) Uani 1 1 d . . . . .
H27 H 0.6399 0.2759 0.2794 0.031 Uiso 1 1 calc R U . . .
O1 O 0.05781(9) 0.64280(9) 1.23193(9) 0.0257(2) Uani 1 1 d . . . . .
O2 O 0.27194(8) 0.32686(8) 0.88851(9) 0.02193(19) Uani 1 1 d . . . . .
O3 O 0.58878(8) 0.47200(9) 0.64149(9) 0.0230(2) Uani 1 1 d . . . . .
O4 O 0.54851(8) 0.77953(8) 0.92010(8) 0.01980(19) Uani 1 1 d . . . . .
O5 O 0.68500(8) 0.96661(9) 0.91731(9) 0.0247(2) Uani 1 1 d . . . . .
O6 O 0.93942(8) 0.79493(9) 0.83094(9) 0.0230(2) Uani 1 1 d . . . . .


_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
C1 O1 1.4326(15) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 O2 1.4303(14) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 O2 1.3643(14) . ?
C3 C4 1.3950(16) . ?
C3 C8 1.4100(16) . ?
C4 C5 1.3905(17) . ?
C4 H4 0.9300 . ?
C5 O1 1.3672(14) . ?
C5 C6 1.3954(17) . ?
C6 C7 1.3840(17) . ?
C6 H6 0.9300 . ?
C7 C8 1.4078(16) . ?
C7 H7 0.9300 . ?
C8 C9 1.4597(16) . ?
C9 C10 1.3384(17) . ?
C9 H9 0.9300 . ?
C10 O4 1.3881(13) . ?
C10 C11 1.4603(16) . ?
C11 O3 1.3384(14) . ?
C11 C12 1.3571(16) . ?
C12 C13 1.4593(16) . ?
C12 C16 1.4815(16) . ?
C13 O5 1.2036(14) . ?
C13 O4 1.3939(14) . ?
C14 O6 1.4308(15) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 O6 1.3671(15) . ?
C15 C20 1.3945(16) . ?
C15 C16 1.4033(17) . ?
C16 C17 1.3900(17) . ?
C17 C18 1.3920(18) . ?
C17 H17 0.9300 . ?
C18 C19 1.3826(19) . ?
C18 H18 0.9300 . ?
C19 C20 1.3890(18) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 O3 1.4515(14) . ?
C21 C22 1.4935(17) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.3891(19) . ?
C22 C27 1.3892(18) . ?
C23 C24 1.385(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.394(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.378(2) . ?
C25 H25 0.9300 . ?
C26 C27 1.3862(19) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?

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
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O2 C3 C4 122.07(10) . . ?
O2 C3 C8 116.40(10) . . ?
C4 C3 C8 121.53(11) . . ?
C5 C4 C3 119.30(11) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
O1 C5 C4 123.29(11) . . ?
O1 C5 C6 116.09(11) . . ?
C4 C5 C6 120.62(11) . . ?
C7 C6 C5 119.46(11) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C8 121.84(11) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C7 C8 C3 117.22(11) . . ?
C7 C8 C9 123.81(11) . . ?
C3 C8 C9 118.84(10) . . ?
C10 C9 C8 128.71(11) . . ?
C10 C9 H9 115.6 . . ?
C8 C9 H9 115.6 . . ?
C9 C10 O4 124.28(10) . . ?
C9 C10 C11 128.50(11) . . ?
O4 C10 C11 107.18(9) . . ?
O3 C11 C12 133.35(11) . . ?
O3 C11 C10 117.16(10) . . ?
C12 C11 C10 109.47(10) . . ?
C11 C12 C13 106.23(10) . . ?
C11 C12 C16 133.51(11) . . ?
C13 C12 C16 120.24(10) . . ?
O5 C13 O4 120.09(10) . . ?
O5 C13 C12 130.89(11) . . ?
O4 C13 C12 109.01(9) . . ?
O6 C14 H14A 109.5 . . ?
O6 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O6 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O6 C15 C20 124.25(11) . . ?
O6 C15 C16 115.25(10) . . ?
C20 C15 C16 120.49(11) . . ?
C17 C16 C15 118.92(11) . . ?
C17 C16 C12 121.43(11) . . ?
C15 C16 C12 119.60(10) . . ?
C16 C17 C18 120.74(12) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 119.69(12) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.79(11) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C19 C20 C15 119.35(11) . . ?
C19 C20 H20 120.3 . . ?
C15 C20 H20 120.3 . . ?
O3 C21 C22 107.82(10) . . ?
O3 C21 H21A 110.1 . . ?
C22 C21 H21A 110.1 . . ?
O3 C21 H21B 110.1 . . ?
C22 C21 H21B 110.1 . . ?
H21A C21 H21B 108.5 . . ?
C23 C22 C27 119.08(12) . . ?
C23 C22 C21 120.73(12) . . ?
C27 C22 C21 120.18(12) . . ?
C24 C23 C22 120.22(13) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.01(14) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.02(13) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 119.62(13) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C22 120.94(13) . . ?
C26 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?
C5 O1 C1 117.35(9) . . ?
C3 O2 C2 117.03(9) . . ?
C11 O3 C21 117.40(9) . . ?
C10 O4 C13 108.10(9) . . ?
C15 O6 C14 117.23(9) . . ?

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
O2 C3 C4 C5 -177.00(11) . . . . ?
C8 C3 C4 C5 2.32(18) . . . . ?
C3 C4 C5 O1 179.09(11) . . . . ?
C3 C4 C5 C6 -1.19(18) . . . . ?
O1 C5 C6 C7 179.30(11) . . . . ?
C4 C5 C6 C7 -0.45(18) . . . . ?
C5 C6 C7 C8 1.02(19) . . . . ?
C6 C7 C8 C3 0.06(18) . . . . ?
C6 C7 C8 C9 175.71(11) . . . . ?
O2 C3 C8 C7 177.61(10) . . . . ?
C4 C3 C8 C7 -1.74(17) . . . . ?
O2 C3 C8 C9 1.74(16) . . . . ?
C4 C3 C8 C9 -177.62(11) . . . . ?
C7 C8 C9 C10 10.5(2) . . . . ?
C3 C8 C9 C10 -173.92(12) . . . . ?
C8 C9 C10 O4 3.2(2) . . . . ?
C8 C9 C10 C11 -174.37(12) . . . . ?
C9 C10 C11 O3 -1.35(19) . . . . ?
O4 C10 C11 O3 -179.27(9) . . . . ?
C9 C10 C11 C12 177.37(12) . . . . ?
O4 C10 C11 C12 -0.55(13) . . . . ?
O3 C11 C12 C13 178.78(12) . . . . ?
C10 C11 C12 C13 0.34(13) . . . . ?
O3 C11 C12 C16 0.5(2) . . . . ?
C10 C11 C12 C16 -177.90(12) . . . . ?
C11 C12 C13 O5 -179.35(13) . . . . ?
C16 C12 C13 O5 -0.8(2) . . . . ?
C11 C12 C13 O4 -0.01(13) . . . . ?
C16 C12 C13 O4 178.51(10) . . . . ?
O6 C15 C16 C17 179.76(10) . . . . ?
C20 C15 C16 C17 -1.46(17) . . . . ?
O6 C15 C16 C12 2.42(16) . . . . ?
C20 C15 C16 C12 -178.79(10) . . . . ?
C11 C12 C16 C17 78.48(18) . . . . ?
C13 C12 C16 C17 -99.57(14) . . . . ?
C11 C12 C16 C15 -104.26(16) . . . . ?
C13 C12 C16 C15 77.70(15) . . . . ?
C15 C16 C17 C18 0.84(18) . . . . ?
C12 C16 C17 C18 178.12(11) . . . . ?
C16 C17 C18 C19 0.15(19) . . . . ?
C17 C18 C19 C20 -0.55(19) . . . . ?
C18 C19 C20 C15 -0.06(18) . . . . ?
O6 C15 C20 C19 179.74(11) . . . . ?
C16 C15 C20 C19 1.08(17) . . . . ?
O3 C21 C22 C23 -52.74(16) . . . . ?
O3 C21 C22 C27 127.75(12) . . . . ?
C27 C22 C23 C24 -1.3(2) . . . . ?
C21 C22 C23 C24 179.21(12) . . . . ?
C22 C23 C24 C25 -1.2(2) . . . . ?
C23 C24 C25 C26 3.4(2) . . . . ?
C24 C25 C26 C27 -3.2(2) . . . . ?
C25 C26 C27 C22 0.7(2) . . . . ?
C23 C22 C27 C26 1.51(19) . . . . ?
C21 C22 C27 C26 -178.97(12) . . . . ?
C4 C5 O1 C1 -0.88(17) . . . . ?
C6 C5 O1 C1 179.38(11) . . . . ?
C4 C3 O2 C2 10.53(16) . . . . ?
C8 C3 O2 C2 -168.83(10) . . . . ?
C12 C11 O3 C21 8.1(2) . . . . ?
C10 C11 O3 C21 -173.57(10) . . . . ?
C22 C21 O3 C11 172.57(10) . . . . ?
C9 C10 O4 C13 -177.51(11) . . . . ?
C11 C10 O4 C13 0.52(12) . . . . ?
O5 C13 O4 C10 179.09(11) . . . . ?
C12 C13 O4 C10 -0.33(12) . . . . ?
C20 C15 O6 C14 10.83(17) . . . . ?
C16 C15 O6 C14 -170.44(10) . . . . ?

_refine_diff_density_max         0.230
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.077

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2204677'
loop_
_audit_author_name
_audit_author_address
'Xiaotan Yu'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2022-09-01 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT097_1_a                 
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       0.93 eA-3  
RESPONSE: This is caused as the sample is twinned.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H34 O7'
_chemical_formula_weight         626.67

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5414(2)
_cell_length_b                   13.4295(3)
_cell_length_c                   13.5307(3)
_cell_angle_alpha                70.624(2)
_cell_angle_beta                 84.081(2)
_cell_angle_gamma                82.783(2)
_cell_volume                     1619.12(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    19990
_cell_measurement_theta_min      3.475
_cell_measurement_theta_max      73.506

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_F_000             660
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.710
_shelx_estimated_absorpt_T_min   0.871
_shelx_estimated_absorpt_T_max   0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36514
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.470
_diffrn_reflns_theta_max         66.590
_diffrn_reflns_theta_full        66.590
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5700
_reflns_number_gt                5220
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0599P)²+0.8740P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5700
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1173
_refine_ls_wR_factor_gt          0.1147
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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_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 -0.30568(16) 0.87579(13) 0.23440(12) 0.0239(3) Uani 1 1 d . . . . .
H1 H -0.3555 0.8199 0.2767 0.029 Uiso 1 1 calc R U . . .
C2 C -0.36386(17) 0.97958(14) 0.21818(13) 0.0269(4) Uani 1 1 d . . . . .
H2 H -0.4521 0.9928 0.2501 0.032 Uiso 1 1 calc R U . . .
C3 C -0.29170(17) 1.06341(13) 0.15510(13) 0.0265(4) Uani 1 1 d . . . . .
H3 H -0.3312 1.1328 0.1441 0.032 Uiso 1 1 calc R U . . .
C4 C -0.16000(18) 1.04318(13) 0.10836(13) 0.0286(4) Uani 1 1 d . . . . .
H4 H -0.1106 1.0992 0.0659 0.034 Uiso 1 1 calc R U . . .
C5 C -0.10159(17) 0.93971(13) 0.12463(13) 0.0253(3) Uani 1 1 d . . . . .
H5 H -0.0131 0.9269 0.0928 0.030 Uiso 1 1 calc R U . . .
C6 C -0.17337(16) 0.85493(12) 0.18780(12) 0.0211(3) Uani 1 1 d . . . . .
C7 C -0.10689(16) 0.74299(12) 0.20766(13) 0.0235(3) Uani 1 1 d . . . . .
H7A H -0.1642 0.6937 0.2602 0.028 Uiso 1 1 calc R U . . .
H7B H -0.0987 0.7247 0.1436 0.028 Uiso 1 1 calc R U . . .
C8 C 0.10730(16) 0.64112(12) 0.28045(12) 0.0200(3) Uani 1 1 d . . . . .
C9 C 0.23200(16) 0.64073(12) 0.32622(12) 0.0213(3) Uani 1 1 d . . . . .
H9 H 0.2573 0.7036 0.3309 0.026 Uiso 1 1 calc R U . . .
C10 C 0.31784(16) 0.54792(12) 0.36444(12) 0.0205(3) Uani 1 1 d . . . . .
H10 H 0.4011 0.5489 0.3942 0.025 Uiso 1 1 calc R U . . .
C11 C 0.28141(16) 0.45202(12) 0.35918(11) 0.0193(3) Uani 1 1 d . . . . .
C12 C 0.15453(16) 0.45276(12) 0.31603(12) 0.0214(3) Uani 1 1 d . . . . .
H12 H 0.1269 0.3894 0.3143 0.026 Uiso 1 1 calc R U . . .
C13 C 0.06846(16) 0.54665(12) 0.27554(12) 0.0214(3) Uani 1 1 d . . . . .
H13 H -0.0146 0.5461 0.2454 0.026 Uiso 1 1 calc R U . . .
C14 C 0.41714(15) 0.32762(12) 0.51201(12) 0.0204(3) Uani 1 1 d . . . . .
C15 C 0.37584(15) 0.35450(12) 0.40443(12) 0.0195(3) Uani 1 1 d . . . . .
C16 C 0.44321(16) 0.27650(12) 0.36826(12) 0.0200(3) Uani 1 1 d . . . . .
C17 C 0.52772(15) 0.20072(12) 0.44970(11) 0.0195(3) Uani 1 1 d . . . . .
C18 C 0.38938(18) 0.33836(13) 0.18690(12) 0.0258(4) Uani 1 1 d . . . . .
H18A H 0.4180 0.4073 0.1799 0.031 Uiso 1 1 calc R U . . .
H18B H 0.2869 0.3419 0.1957 0.031 Uiso 1 1 calc R U . . .
C19 C 0.44111(16) 0.30792(12) 0.09157(12) 0.0221(3) Uani 1 1 d . . . . .
C20 C 0.55236(17) 0.35525(13) 0.02587(13) 0.0266(4) Uani 1 1 d . . . . .
H20 H 0.5956 0.4062 0.0413 0.032 Uiso 1 1 calc R U . . .
C21 C 0.59980(19) 0.32732(14) -0.06266(14) 0.0327(4) Uani 1 1 d . . . . .
H21 H 0.6738 0.3600 -0.1068 0.039 Uiso 1 1 calc R U . . .
C22 C 0.5366(2) 0.25053(14) -0.08505(14) 0.0328(4) Uani 1 1 d . . . . .
H22 H 0.5679 0.2319 -0.1445 0.039 Uiso 1 1 calc R U . . .
C23 C 0.42730(19) 0.20176(13) -0.01930(13) 0.0304(4) Uani 1 1 d . . . . .
H23 H 0.3863 0.1493 -0.0338 0.036 Uiso 1 1 calc R U . . .
C24 C 0.37815(18) 0.23074(13) 0.06863(13) 0.0257(3) Uani 1 1 d . . . . .
H24 H 0.3033 0.1986 0.1121 0.031 Uiso 1 1 calc R U . . .
C25 C 0.61280(16) 0.11570(12) 0.44392(12) 0.0210(3) Uani 1 1 d . . . . .
H25 H 0.6165 0.1033 0.3800 0.025 Uiso 1 1 calc R U . . .
C26 C 0.70089(15) 0.03913(12) 0.52224(12) 0.0202(3) Uani 1 1 d . . . . .
C27 C 0.71345(15) 0.04620(12) 0.62222(12) 0.0203(3) Uani 1 1 d . . . . .
H27 H 0.6684 0.1040 0.6400 0.024 Uiso 1 1 calc R U . . .
C28 C 0.79330(16) -0.03335(12) 0.69457(12) 0.0203(3) Uani 1 1 d . . . . .
C29 C 0.86028(15) -0.12062(12) 0.66807(12) 0.0203(3) Uani 1 1 d . . . . .
C30 C 0.85255(16) -0.12519(12) 0.56709(12) 0.0210(3) Uani 1 1 d . . . . .
C31 C 0.77353(16) -0.04619(12) 0.49443(12) 0.0214(3) Uani 1 1 d . . . . .
H31 H 0.7687 -0.0497 0.4274 0.026 Uiso 1 1 calc R U . . .
C32 C 0.93482(19) -0.21853(14) 0.44658(13) 0.0287(4) Uani 1 1 d . . . . .
H32A H 0.9770 -0.1579 0.3989 0.043 Uiso 1 1 calc R U . . .
H32B H 0.8416 -0.2196 0.4263 0.043 Uiso 1 1 calc R U . . .
H32C H 0.9920 -0.2820 0.4446 0.043 Uiso 1 1 calc R U . . .
C33 C 0.74200(17) 0.04875(13) 0.82804(13) 0.0255(3) Uani 1 1 d . . . . .
H33A H 0.7805 0.1139 0.7877 0.038 Uiso 1 1 calc R U . . .
H33B H 0.7556 0.0340 0.9010 0.038 Uiso 1 1 calc R U . . .
H33C H 0.6426 0.0551 0.8183 0.038 Uiso 1 1 calc R U . . .
C34 C 1.08147(17) -0.20902(13) 0.72727(14) 0.0283(4) Uani 1 1 d . . . . .
H34A H 1.1169 -0.1654 0.7618 0.034 Uiso 1 1 calc R U . . .
H34B H 1.1099 -0.1824 0.6530 0.034 Uiso 1 1 calc R U . . .
C35 C 1.14122(17) -0.32150(13) 0.77266(15) 0.0313(4) Uani 1 1 d . . . . .
C36 C 1.1112(2) -0.37652(16) 0.87971(17) 0.0432(5) Uani 1 1 d . . . . .
H36 H 1.0540 -0.3423 0.9210 0.052 Uiso 1 1 calc R U . . .
C37 C 1.1654(2) -0.48055(17) 0.92426(18) 0.0490(5) Uani 1 1 d . . . . .
H37 H 1.1433 -0.5172 0.9945 0.059 Uiso 1 1 calc R U . . .
C38 C 1.2520(2) -0.52825(17) 0.8632(2) 0.0472(5) Uani 1 1 d . . . . .
H38 H 1.2911 -0.5974 0.8944 0.057 Uiso 1 1 calc R U . . .
C39 C 1.2845(2) -0.48073(17) 0.75921(19) 0.0454(5) Uani 1 1 d . . . . .
H39 H 1.3425 -0.5163 0.7196 0.054 Uiso 1 1 calc R U . . .
C40 C 1.2256(2) -0.37348(16) 0.71324(19) 0.0432(5) Uani 1 1 d . . . . .
H40 H 1.2449 -0.3386 0.6421 0.052 Uiso 1 1 calc R U . . .
O1 O 0.03091(11) 0.73815(8) 0.24404(9) 0.0232(2) Uani 1 1 d . . . . .
O2 O 0.38406(12) 0.37049(9) 0.57772(8) 0.0254(3) Uani 1 1 d . . . . .
O3 O 0.50875(11) 0.23446(8) 0.53694(8) 0.0212(2) Uani 1 1 d . . . . .
O4 O 0.45159(12) 0.25763(8) 0.27665(8) 0.0243(3) Uani 1 1 d . . . . .
O5 O 0.81227(11) -0.03573(8) 0.79407(8) 0.0237(2) Uani 1 1 d . . . . .
O6 O 0.92837(11) -0.20423(8) 0.74223(8) 0.0237(2) Uani 1 1 d . . . . .
O7 O 0.92564(12) -0.21275(8) 0.55033(8) 0.0245(3) Uani 1 1 d . . . . .


_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
C1 C2 1.388(2) . ?
C1 C6 1.391(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.381(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.504(2) . ?
C7 O1 1.4374(18) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O1 1.3717(18) . ?
C8 C13 1.389(2) . ?
C8 C9 1.396(2) . ?
C9 C10 1.377(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.401(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.395(2) . ?
C11 C15 1.479(2) . ?
C12 C13 1.392(2) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O2 1.2074(19) . ?
C14 O3 1.3961(18) . ?
C14 C15 1.462(2) . ?
C15 C16 1.362(2) . ?
C16 O4 1.3379(18) . ?
C16 C17 1.460(2) . ?
C17 C25 1.335(2) . ?
C17 O3 1.3863(17) . ?
C18 O4 1.4545(18) . ?
C18 C19 1.497(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.386(2) . ?
C19 C24 1.393(2) . ?
C20 C21 1.387(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.386(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.379(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.390(2) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.460(2) . ?
C25 H25 0.9300 . ?
C26 C31 1.403(2) . ?
C26 C27 1.405(2) . ?
C27 C28 1.391(2) . ?
C27 H27 0.9300 . ?
C28 O5 1.3663(18) . ?
C28 C29 1.398(2) . ?
C29 O6 1.3760(18) . ?
C29 C30 1.398(2) . ?
C30 O7 1.3634(18) . ?
C30 C31 1.386(2) . ?
C31 H31 0.9300 . ?
C32 O7 1.4247(19) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 O5 1.4281(18) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 O6 1.4502(19) . ?
C34 C35 1.491(2) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C40 1.371(3) . ?
C35 C36 1.408(3) . ?
C36 C37 1.381(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.362(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.359(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.432(3) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?

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
C2 C1 C6 120.37(15) . . ?
C2 C1 H1 119.8 . . ?
C6 C1 H1 119.8 . . ?
C3 C2 C1 120.51(15) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 119.41(15) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 120.18(16) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 120.83(15) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 118.70(14) . . ?
C1 C6 C7 120.92(14) . . ?
C5 C6 C7 120.35(14) . . ?
O1 C7 C6 106.88(12) . . ?
O1 C7 H7A 110.3 . . ?
C6 C7 H7A 110.3 . . ?
O1 C7 H7B 110.3 . . ?
C6 C7 H7B 110.3 . . ?
H7A C7 H7B 108.6 . . ?
O1 C8 C13 124.98(13) . . ?
O1 C8 C9 115.44(13) . . ?
C13 C8 C9 119.58(14) . . ?
C10 C9 C8 120.44(14) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 120.87(14) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 118.22(14) . . ?
C12 C11 C15 123.41(13) . . ?
C10 C11 C15 118.29(13) . . ?
C11 C12 C13 121.19(14) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C8 C13 C12 119.66(14) . . ?
C8 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
O2 C14 O3 119.06(13) . . ?
O2 C14 C15 131.29(14) . . ?
O3 C14 C15 109.63(12) . . ?
C16 C15 C14 105.50(13) . . ?
C16 C15 C11 134.90(14) . . ?
C14 C15 C11 119.58(13) . . ?
O4 C16 C15 134.52(14) . . ?
O4 C16 C17 115.71(13) . . ?
C15 C16 C17 109.72(13) . . ?
C25 C17 O3 124.30(14) . . ?
C25 C17 C16 128.20(14) . . ?
O3 C17 C16 107.46(12) . . ?
O4 C18 C19 107.25(12) . . ?
O4 C18 H18A 110.3 . . ?
C19 C18 H18A 110.3 . . ?
O4 C18 H18B 110.3 . . ?
C19 C18 H18B 110.3 . . ?
H18A C18 H18B 108.5 . . ?
C20 C19 C24 119.31(14) . . ?
C20 C19 C18 120.65(14) . . ?
C24 C19 C18 120.04(15) . . ?
C19 C20 C21 120.60(15) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 119.76(16) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 120.10(15) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.24(15) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 119.97(15) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C17 C25 C26 130.12(14) . . ?
C17 C25 H25 114.9 . . ?
C26 C25 H25 114.9 . . ?
C31 C26 C27 119.74(14) . . ?
C31 C26 C25 116.71(13) . . ?
C27 C26 C25 123.54(14) . . ?
C28 C27 C26 119.97(14) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
O5 C28 C27 125.33(14) . . ?
O5 C28 C29 114.65(13) . . ?
C27 C28 C29 120.02(14) . . ?
O6 C29 C28 120.32(13) . . ?
O6 C29 C30 119.79(13) . . ?
C28 C29 C30 119.83(14) . . ?
O7 C30 C31 125.43(14) . . ?
O7 C30 C29 114.07(13) . . ?
C31 C30 C29 120.49(14) . . ?
C30 C31 C26 119.83(14) . . ?
C30 C31 H31 120.1 . . ?
C26 C31 H31 120.1 . . ?
O7 C32 H32A 109.5 . . ?
O7 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O7 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O5 C33 H33A 109.5 . . ?
O5 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O5 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O6 C34 C35 108.68(13) . . ?
O6 C34 H34A 110.0 . . ?
C35 C34 H34A 110.0 . . ?
O6 C34 H34B 110.0 . . ?
C35 C34 H34B 110.0 . . ?
H34A C34 H34B 108.3 . . ?
C40 C35 C36 118.57(18) . . ?
C40 C35 C34 121.93(18) . . ?
C36 C35 C34 119.50(17) . . ?
C37 C36 C35 120.9(2) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C38 C37 C36 118.6(2) . . ?
C38 C37 H37 120.7 . . ?
C36 C37 H37 120.7 . . ?
C37 C38 C39 123.8(2) . . ?
C37 C38 H38 118.1 . . ?
C39 C38 H38 118.1 . . ?
C38 C39 C40 117.2(2) . . ?
C38 C39 H39 121.4 . . ?
C40 C39 H39 121.4 . . ?
C35 C40 C39 120.9(2) . . ?
C35 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C8 O1 C7 118.63(11) . . ?
C17 O3 C14 107.68(11) . . ?
C16 O4 C18 118.72(12) . . ?
C28 O5 C33 117.70(12) . . ?
C29 O6 C34 113.59(12) . . ?
C30 O7 C32 117.66(12) . . ?

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
C6 C1 C2 C3 0.4(2) . . . . ?
C1 C2 C3 C4 -0.3(2) . . . . ?
C2 C3 C4 C5 0.2(2) . . . . ?
C3 C4 C5 C6 -0.1(2) . . . . ?
C2 C1 C6 C5 -0.3(2) . . . . ?
C2 C1 C6 C7 177.88(14) . . . . ?
C4 C5 C6 C1 0.2(2) . . . . ?
C4 C5 C6 C7 -178.06(15) . . . . ?
C1 C6 C7 O1 -125.77(14) . . . . ?
C5 C6 C7 O1 52.42(18) . . . . ?
O1 C8 C9 C10 -179.30(13) . . . . ?
C13 C8 C9 C10 1.3(2) . . . . ?
C8 C9 C10 C11 -0.6(2) . . . . ?
C9 C10 C11 C12 -1.2(2) . . . . ?
C9 C10 C11 C15 -178.22(14) . . . . ?
C10 C11 C12 C13 2.4(2) . . . . ?
C15 C11 C12 C13 179.21(14) . . . . ?
O1 C8 C13 C12 -179.50(14) . . . . ?
C9 C8 C13 C12 -0.2(2) . . . . ?
C11 C12 C13 C8 -1.7(2) . . . . ?
O2 C14 C15 C16 -178.53(16) . . . . ?
O3 C14 C15 C16 0.31(16) . . . . ?
O2 C14 C15 C11 2.7(2) . . . . ?
O3 C14 C15 C11 -178.49(12) . . . . ?
C12 C11 C15 C16 56.5(2) . . . . ?
C10 C11 C15 C16 -126.63(18) . . . . ?
C12 C11 C15 C14 -125.10(16) . . . . ?
C10 C11 C15 C14 51.74(19) . . . . ?
C14 C15 C16 O4 -177.83(16) . . . . ?
C11 C15 C16 O4 0.7(3) . . . . ?
C14 C15 C16 C17 -0.50(16) . . . . ?
C11 C15 C16 C17 178.03(16) . . . . ?
O4 C16 C17 C25 0.5(2) . . . . ?
C15 C16 C17 C25 -177.36(15) . . . . ?
O4 C16 C17 O3 178.42(12) . . . . ?
C15 C16 C17 O3 0.53(17) . . . . ?
O4 C18 C19 C20 -99.61(17) . . . . ?
O4 C18 C19 C24 79.85(17) . . . . ?
C24 C19 C20 C21 0.8(2) . . . . ?
C18 C19 C20 C21 -179.72(15) . . . . ?
C19 C20 C21 C22 -0.8(3) . . . . ?
C20 C21 C22 C23 -0.3(3) . . . . ?
C21 C22 C23 C24 1.2(3) . . . . ?
C22 C23 C24 C19 -1.2(3) . . . . ?
C20 C19 C24 C23 0.2(2) . . . . ?
C18 C19 C24 C23 -179.31(14) . . . . ?
O3 C17 C25 C26 1.2(3) . . . . ?
C16 C17 C25 C26 178.77(15) . . . . ?
C17 C25 C26 C31 176.58(16) . . . . ?
C17 C25 C26 C27 -2.3(3) . . . . ?
C31 C26 C27 C28 -2.5(2) . . . . ?
C25 C26 C27 C28 176.32(14) . . . . ?
C26 C27 C28 O5 -179.41(13) . . . . ?
C26 C27 C28 C29 -0.4(2) . . . . ?
O5 C28 C29 O6 5.2(2) . . . . ?
C27 C28 C29 O6 -173.95(13) . . . . ?
O5 C28 C29 C30 -177.76(13) . . . . ?
C27 C28 C29 C30 3.1(2) . . . . ?
O6 C29 C30 O7 -4.7(2) . . . . ?
C28 C29 C30 O7 178.17(13) . . . . ?
O6 C29 C30 C31 174.11(13) . . . . ?
C28 C29 C30 C31 -3.0(2) . . . . ?
O7 C30 C31 C26 178.81(14) . . . . ?
C29 C30 C31 C26 0.1(2) . . . . ?
C27 C26 C31 C30 2.6(2) . . . . ?
C25 C26 C31 C30 -176.26(14) . . . . ?
O6 C34 C35 C40 121.65(17) . . . . ?
O6 C34 C35 C36 -58.6(2) . . . . ?
C40 C35 C36 C37 0.1(3) . . . . ?
C34 C35 C36 C37 -179.68(17) . . . . ?
C35 C36 C37 C38 1.7(3) . . . . ?
C36 C37 C38 C39 -2.5(3) . . . . ?
C37 C38 C39 C40 1.4(3) . . . . ?
C36 C35 C40 C39 -1.2(3) . . . . ?
C34 C35 C40 C39 178.51(16) . . . . ?
C38 C39 C40 C35 0.6(3) . . . . ?
C13 C8 O1 C7 6.8(2) . . . . ?
C9 C8 O1 C7 -172.50(13) . . . . ?
C6 C7 O1 C8 171.96(12) . . . . ?
C25 C17 O3 C14 177.68(14) . . . . ?
C16 C17 O3 C14 -0.31(15) . . . . ?
O2 C14 O3 C17 179.01(13) . . . . ?
C15 C14 O3 C17 0.01(15) . . . . ?
C15 C16 O4 C18 7.1(2) . . . . ?
C17 C16 O4 C18 -170.09(13) . . . . ?
C19 C18 O4 C16 167.70(13) . . . . ?
C27 C28 O5 C33 1.6(2) . . . . ?
C29 C28 O5 C33 -177.47(13) . . . . ?
C28 C29 O6 C34 -107.08(16) . . . . ?
C30 C29 O6 C34 75.85(17) . . . . ?
C35 C34 O6 C29 -152.79(14) . . . . ?
C31 C30 O7 C32 7.2(2) . . . . ?
C29 C30 O7 C32 -173.99(13) . . . . ?

_refine_diff_density_max         0.925
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.048

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0323_YXT-1_twin1_hklf5
_database_code_depnum_ccdc_archive 'CCDC 2204676'
loop_
_audit_author_name
_audit_author_address
'Xiaotan Yu'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2022-09-01 deposited with the CCDC.	2023-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H18 O5'
_chemical_formula_weight         338.34

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.9556(2)
_cell_length_b                   7.1740(2)
_cell_length_c                   18.9601(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.087(2)
_cell_angle_gamma                90
_cell_volume                     1622.06(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    22978
_cell_measurement_theta_min      4.239
_cell_measurement_theta_max      73.639

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_F_000             712
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.821
_shelx_estimated_absorpt_T_min   0.853
_shelx_estimated_absorpt_T_max   0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10514
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.706
_diffrn_reflns_theta_max         73.910
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10514
_reflns_number_gt                10275
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.841
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1108P)²+0.3077P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.45(10)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         10514
_refine_ls_number_parameters     458
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1179
_refine_ls_wR_factor_gt          0.1172
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_restrained_S_all      0.867
_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_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 0.2052(3) 0.8582(6) 0.65564(15) 0.0292(8) Uani 1 1 d . . . . .
H1A H 0.2031 0.9911 0.6500 0.044 Uiso 1 1 calc R U . . .
H1B H 0.1865 0.8264 0.7026 0.044 Uiso 1 1 calc R U . . .
H1C H 0.1520 0.8018 0.6218 0.044 Uiso 1 1 calc R U . . .
C2 C 0.3474(2) 0.7919(4) 0.57682(13) 0.0165(5) Uani 1 1 d . . . . .
C3 C 0.2822(2) 0.8602(4) 0.51820(13) 0.0163(6) Uani 1 1 d . . . . .
H3 H 0.2131 0.9153 0.5241 0.020 Uiso 1 1 calc R U . . .
C4 C 0.3214(2) 0.8455(4) 0.45126(14) 0.0164(5) Uani 1 1 d . . . . .
H4 H 0.2773 0.8899 0.4125 0.020 Uiso 1 1 calc R U . . .
C5 C 0.4255(2) 0.7654(4) 0.44070(13) 0.0160(5) Uani 1 1 d . . . . .
C6 C 0.4909(2) 0.7029(4) 0.50060(15) 0.0174(5) Uani 1 1 d . . . . .
H6 H 0.5612 0.6519 0.4951 0.021 Uiso 1 1 calc R U . . .
C7 C 0.4526(2) 0.7159(4) 0.56748(14) 0.0182(6) Uani 1 1 d . . . . .
H7 H 0.4973 0.6737 0.6064 0.022 Uiso 1 1 calc R U . . .
C8 C 0.4727(2) 0.7473(4) 0.37182(14) 0.0172(5) Uani 1 1 d . . . . .
H8 H 0.5489 0.7207 0.3732 0.021 Uiso 1 1 calc R U . . .
C9 C 0.4207(2) 0.7640(4) 0.30664(14) 0.0168(5) Uani 1 1 d . . . . .
C10 C 0.4682(2) 0.7530(4) 0.23856(14) 0.0163(6) Uani 1 1 d . . . . .
C11 C 0.3864(2) 0.7768(4) 0.18585(14) 0.0157(5) Uani 1 1 d . . . . .
C12 C 0.2817(2) 0.8011(4) 0.22128(13) 0.0171(6) Uani 1 1 d . . . . .
C13 C 0.6440(3) 0.8829(5) 0.22286(17) 0.0281(7) Uani 1 1 d . . . . .
H13A H 0.6131 0.9450 0.1810 0.042 Uiso 1 1 calc R U . . .
H13B H 0.7203 0.8484 0.2168 0.042 Uiso 1 1 calc R U . . .
H13C H 0.6416 0.9650 0.2627 0.042 Uiso 1 1 calc R U . . .
C14 C 0.3900(2) 0.7752(4) 0.10835(13) 0.0166(5) Uani 1 1 d . . . . .
C15 C 0.4843(2) 0.7074(4) 0.07638(14) 0.0178(6) Uani 1 1 d . . . . .
H15 H 0.5461 0.6655 0.1046 0.021 Uiso 1 1 calc R U . . .
C16 C 0.4868(2) 0.7019(4) 0.00298(14) 0.0181(6) Uani 1 1 d . . . . .
H16 H 0.5493 0.6553 -0.0176 0.022 Uiso 1 1 calc R U . . .
C17 C 0.3946(2) 0.7671(4) -0.03942(14) 0.0173(5) Uani 1 1 d . . . . .
C18 C 0.3004(2) 0.8330(4) -0.00909(14) 0.0184(6) Uani 1 1 d . . . . .
H18 H 0.2385 0.8736 -0.0375 0.022 Uiso 1 1 calc R U . . .
C19 C 0.2989(2) 0.8382(4) 0.06435(14) 0.0187(6) Uani 1 1 d . . . . .
H19 H 0.2360 0.8846 0.0845 0.022 Uiso 1 1 calc R U . . .
C20 C 0.3130(2) 0.8230(5) -0.15620(14) 0.0236(7) Uani 1 1 d . . . . .
H20A H 0.2487 0.7460 -0.1501 0.035 Uiso 1 1 calc R U . . .
H20B H 0.3319 0.8172 -0.2045 0.035 Uiso 1 1 calc R U . . .
H20C H 0.2962 0.9495 -0.1443 0.035 Uiso 1 1 calc R U . . .
C21 C -0.0380(3) 0.2182(6) 0.65987(15) 0.0279(7) Uani 1 1 d . . . . .
H21A H -0.0960 0.2726 0.6288 0.042 Uiso 1 1 calc R U . . .
H21B H -0.0533 0.2417 0.7081 0.042 Uiso 1 1 calc R U . . .
H21C H -0.0355 0.0862 0.6519 0.042 Uiso 1 1 calc R U . . .
C22 C 0.0980(2) 0.2900(4) 0.57830(13) 0.0166(5) Uani 1 1 d . . . . .
C23 C 0.1985(2) 0.3787(4) 0.56630(14) 0.0186(6) Uani 1 1 d . . . . .
H23 H 0.2407 0.4346 0.6036 0.022 Uiso 1 1 calc R U . . .
C24 C 0.2354(2) 0.3834(4) 0.49897(14) 0.0171(6) Uani 1 1 d . . . . .
H24 H 0.3025 0.4434 0.4914 0.021 Uiso 1 1 calc R U . . .
C25 C 0.1735(2) 0.2992(4) 0.44155(13) 0.0164(5) Uani 1 1 d . . . . .
C26 C 0.0749(2) 0.2051(4) 0.45503(13) 0.0171(5) Uani 1 1 d . . . . .
H26 H 0.0343 0.1444 0.4182 0.021 Uiso 1 1 calc R U . . .
C27 C 0.0362(2) 0.2006(4) 0.52273(14) 0.0178(6) Uani 1 1 d . . . . .
H27 H -0.0300 0.1388 0.5308 0.021 Uiso 1 1 calc R U . . .
C28 C 0.2156(2) 0.3186(4) 0.37152(14) 0.0166(5) Uani 1 1 d . . . . .
H28 H 0.2875 0.3676 0.3705 0.020 Uiso 1 1 calc R U . . .
C29 C 0.1641(2) 0.2749(4) 0.30808(14) 0.0166(5) Uani 1 1 d . . . . .
C30 C 0.2027(2) 0.3063(4) 0.23881(14) 0.0169(6) Uani 1 1 d . . . . .
C31 C 0.1244(2) 0.2492(4) 0.18806(14) 0.0164(6) Uani 1 1 d . . . . .
C32 C 0.0302(2) 0.1790(4) 0.22652(13) 0.0182(6) Uani 1 1 d . . . . .
C33 C 0.3933(3) 0.2650(5) 0.2184(2) 0.0338(8) Uani 1 1 d . . . . .
H33A H 0.4095 0.1861 0.2587 0.051 Uiso 1 1 calc R U . . .
H33B H 0.4589 0.3361 0.2095 0.051 Uiso 1 1 calc R U . . .
H33C H 0.3718 0.1898 0.1778 0.051 Uiso 1 1 calc R U . . .
C34 C 0.1252(2) 0.2509(4) 0.11041(13) 0.0172(6) Uani 1 1 d . . . . .
C35 C 0.2065(2) 0.3537(4) 0.07767(14) 0.0199(6) Uani 1 1 d . . . . .
H35 H 0.2572 0.4263 0.1051 0.024 Uiso 1 1 calc R U . . .
C36 C 0.2124(2) 0.3489(5) 0.00481(14) 0.0205(6) Uani 1 1 d . . . . .
H36 H 0.2671 0.4171 -0.0163 0.025 Uiso 1 1 calc R U . . .
C37 C 0.1358(2) 0.2411(4) -0.03650(13) 0.0182(6) Uani 1 1 d . . . . .
C38 C 0.0526(2) 0.1425(4) -0.00571(14) 0.0195(6) Uani 1 1 d . . . . .
H38 H 0.0002 0.0741 -0.0336 0.023 Uiso 1 1 calc R U . . .
C39 C 0.0481(2) 0.1469(4) 0.06803(14) 0.0186(6) Uani 1 1 d . . . . .
H39 H -0.0072 0.0795 0.0890 0.022 Uiso 1 1 calc R U . . .
C40 C 0.0712(3) 0.1434(5) -0.15309(15) 0.0273(7) Uani 1 1 d . . . . .
H40A H 0.0708 0.0141 -0.1400 0.041 Uiso 1 1 calc R U . . .
H40B H 0.0907 0.1549 -0.2011 0.041 Uiso 1 1 calc R U . . .
H40C H -0.0019 0.1956 -0.1487 0.041 Uiso 1 1 calc R U . . .
O1 O 0.31524(17) 0.7913(3) 0.64458(9) 0.0206(4) Uani 1 1 d . . . . .
O2 O 0.30717(16) 0.7979(3) 0.29432(9) 0.0182(4) Uani 1 1 d . . . . .
O3 O 0.18603(17) 0.8216(3) 0.19874(10) 0.0214(5) Uani 1 1 d . . . . .
O4 O 0.57924(17) 0.7180(3) 0.23491(10) 0.0199(4) Uani 1 1 d . . . . .
O5 O 0.40582(17) 0.7579(3) -0.11095(10) 0.0212(5) Uani 1 1 d . . . . .
O6 O 0.06728(17) 0.2984(3) 0.64625(10) 0.0213(4) Uani 1 1 d . . . . .
O7 O 0.05823(16) 0.1963(3) 0.29922(9) 0.0190(4) Uani 1 1 d . . . . .
O8 O -0.06029(17) 0.1178(4) 0.20637(10) 0.0240(5) Uani 1 1 d . . . . .
O9 O 0.30346(17) 0.3894(3) 0.23212(10) 0.0184(4) Uani 1 1 d . . . . .
O10 O 0.15154(18) 0.2410(3) -0.10755(10) 0.0227(5) Uani 1 1 d . . . . .


_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
C1 O1 1.430(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 O1 1.367(3) . ?
C2 C7 1.394(4) . ?
C2 C3 1.400(3) . ?
C3 C4 1.388(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.405(4) . ?
C5 C8 1.465(4) . ?
C6 C7 1.381(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.348(4) . ?
C8 H8 0.9300 . ?
C9 O2 1.382(3) . ?
C9 C10 1.449(4) . ?
C10 C11 1.358(4) . ?
C10 O4 1.357(3) . ?
C11 C14 1.473(3) . ?
C11 C12 1.473(4) . ?
C12 O3 1.201(4) . ?
C12 O2 1.397(3) . ?
C13 O4 1.441(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C19 1.399(4) . ?
C14 C15 1.405(4) . ?
C15 C16 1.395(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.398(4) . ?
C16 H16 0.9300 . ?
C17 O5 1.374(3) . ?
C17 C18 1.384(4) . ?
C18 C19 1.394(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 O5 1.432(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 O6 1.424(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 O6 1.366(3) . ?
C22 C23 1.393(4) . ?
C22 C27 1.398(4) . ?
C23 C24 1.381(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.408(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.398(4) . ?
C25 C28 1.460(3) . ?
C26 C27 1.395(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.349(4) . ?
C28 H28 0.9300 . ?
C29 O7 1.385(3) . ?
C29 C30 1.441(4) . ?
C30 C31 1.357(4) . ?
C30 O9 1.358(4) . ?
C31 C34 1.473(3) . ?
C31 C32 1.473(4) . ?
C32 O8 1.204(4) . ?
C32 O7 1.401(3) . ?
C33 O9 1.435(4) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C39 1.396(4) . ?
C34 C35 1.399(4) . ?
C35 C36 1.389(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.396(4) . ?
C36 H36 0.9300 . ?
C37 O10 1.373(3) . ?
C37 C38 1.383(4) . ?
C38 C39 1.403(4) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 O10 1.428(4) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 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
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C7 115.8(2) . . ?
O1 C2 C3 124.7(3) . . ?
C7 C2 C3 119.5(2) . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 121.6(2) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 117.7(2) . . ?
C4 C5 C8 124.6(2) . . ?
C6 C5 C8 117.7(3) . . ?
C7 C6 C5 121.3(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C2 120.2(2) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
C9 C8 C5 128.9(3) . . ?
C9 C8 H8 115.6 . . ?
C5 C8 H8 115.6 . . ?
C8 C9 O2 123.6(2) . . ?
C8 C9 C10 128.8(3) . . ?
O2 C9 C10 107.6(2) . . ?
C11 C10 O4 129.9(3) . . ?
C11 C10 C9 109.9(2) . . ?
O4 C10 C9 120.2(2) . . ?
C10 C11 C14 131.5(3) . . ?
C10 C11 C12 105.7(2) . . ?
C14 C11 C12 122.8(2) . . ?
O3 C12 O2 119.3(2) . . ?
O3 C12 C11 132.2(2) . . ?
O2 C12 C11 108.5(2) . . ?
O4 C13 H13A 109.5 . . ?
O4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 118.0(2) . . ?
C19 C14 C11 121.1(2) . . ?
C15 C14 C11 120.9(2) . . ?
C16 C15 C14 121.0(3) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
O5 C17 C18 124.5(2) . . ?
O5 C17 C16 115.0(2) . . ?
C18 C17 C16 120.5(2) . . ?
C17 C18 C19 119.5(3) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C14 121.5(3) . . ?
C18 C19 H19 119.2 . . ?
C14 C19 H19 119.2 . . ?
O5 C20 H20A 109.5 . . ?
O5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O6 C21 H21A 109.5 . . ?
O6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O6 C22 C23 115.3(2) . . ?
O6 C22 C27 124.6(3) . . ?
C23 C22 C27 120.1(2) . . ?
C24 C23 C22 119.9(2) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 121.3(3) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C26 C25 C24 118.0(2) . . ?
C26 C25 C28 124.2(2) . . ?
C24 C25 C28 117.8(3) . . ?
C27 C26 C25 121.2(3) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C22 119.4(3) . . ?
C26 C27 H27 120.3 . . ?
C22 C27 H27 120.3 . . ?
C29 C28 C25 128.6(3) . . ?
C29 C28 H28 115.7 . . ?
C25 C28 H28 115.7 . . ?
C28 C29 O7 123.9(2) . . ?
C28 C29 C30 128.4(3) . . ?
O7 C29 C30 107.6(2) . . ?
C31 C30 O9 129.7(2) . . ?
C31 C30 C29 110.5(3) . . ?
O9 C30 C29 119.8(2) . . ?
C30 C31 C34 130.7(3) . . ?
C30 C31 C32 105.4(2) . . ?
C34 C31 C32 123.9(2) . . ?
O8 C32 O7 119.4(2) . . ?
O8 C32 C31 132.0(2) . . ?
O7 C32 C31 108.6(2) . . ?
O9 C33 H33A 109.5 . . ?
O9 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O9 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C39 C34 C35 118.5(2) . . ?
C39 C34 C31 121.3(3) . . ?
C35 C34 C31 120.2(3) . . ?
C36 C35 C34 121.0(3) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 119.6(3) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
O10 C37 C38 124.5(3) . . ?
O10 C37 C36 114.9(3) . . ?
C38 C37 C36 120.6(2) . . ?
C37 C38 C39 119.3(3) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
C34 C39 C38 121.0(3) . . ?
C34 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
O10 C40 H40A 109.5 . . ?
O10 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O10 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C2 O1 C1 117.4(2) . . ?
C9 O2 C12 108.2(2) . . ?
C10 O4 C13 113.2(2) . . ?
C17 O5 C20 116.7(2) . . ?
C22 O6 C21 117.0(2) . . ?
C29 O7 C32 107.9(2) . . ?
C30 O9 C33 115.1(3) . . ?
C37 O10 C40 117.4(2) . . ?

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
O1 C2 C3 C4 -176.9(3) . . . . ?
C7 C2 C3 C4 2.3(4) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C3 C4 C5 C6 -1.2(4) . . . . ?
C3 C4 C5 C8 -179.2(3) . . . . ?
C4 C5 C6 C7 1.5(5) . . . . ?
C8 C5 C6 C7 179.7(3) . . . . ?
C5 C6 C7 C2 0.0(5) . . . . ?
O1 C2 C7 C6 177.3(3) . . . . ?
C3 C2 C7 C6 -2.0(5) . . . . ?
C4 C5 C8 C9 -15.4(5) . . . . ?
C6 C5 C8 C9 166.6(3) . . . . ?
C5 C8 C9 O2 -1.9(5) . . . . ?
C5 C8 C9 C10 177.4(3) . . . . ?
C8 C9 C10 C11 179.8(3) . . . . ?
O2 C9 C10 C11 -0.8(3) . . . . ?
C8 C9 C10 O4 1.4(5) . . . . ?
O2 C9 C10 O4 -179.1(3) . . . . ?
O4 C10 C11 C14 -0.8(6) . . . . ?
C9 C10 C11 C14 -179.0(3) . . . . ?
O4 C10 C11 C12 177.2(3) . . . . ?
C9 C10 C11 C12 -0.9(3) . . . . ?
C10 C11 C12 O3 -177.7(4) . . . . ?
C14 C11 C12 O3 0.6(5) . . . . ?
C10 C11 C12 O2 2.3(3) . . . . ?
C14 C11 C12 O2 -179.4(3) . . . . ?
C10 C11 C14 C19 -167.6(3) . . . . ?
C12 C11 C14 C19 14.6(5) . . . . ?
C10 C11 C14 C15 13.4(5) . . . . ?
C12 C11 C14 C15 -164.3(3) . . . . ?
C19 C14 C15 C16 -0.4(5) . . . . ?
C11 C14 C15 C16 178.5(3) . . . . ?
C14 C15 C16 C17 0.8(5) . . . . ?
C15 C16 C17 O5 179.2(3) . . . . ?
C15 C16 C17 C18 -1.3(5) . . . . ?
O5 C17 C18 C19 -179.1(3) . . . . ?
C16 C17 C18 C19 1.5(5) . . . . ?
C17 C18 C19 C14 -1.1(5) . . . . ?
C15 C14 C19 C18 0.5(5) . . . . ?
C11 C14 C19 C18 -178.4(3) . . . . ?
O6 C22 C23 C24 -178.0(3) . . . . ?
C27 C22 C23 C24 2.1(4) . . . . ?
C22 C23 C24 C25 -0.3(4) . . . . ?
C23 C24 C25 C26 -2.0(4) . . . . ?
C23 C24 C25 C28 177.0(3) . . . . ?
C24 C25 C26 C27 2.5(4) . . . . ?
C28 C25 C26 C27 -176.4(3) . . . . ?
C25 C26 C27 C22 -0.8(4) . . . . ?
O6 C22 C27 C26 178.5(3) . . . . ?
C23 C22 C27 C26 -1.5(4) . . . . ?
C26 C25 C28 C29 9.4(5) . . . . ?
C24 C25 C28 C29 -169.5(3) . . . . ?
C25 C28 C29 O7 -1.7(5) . . . . ?
C25 C28 C29 C30 175.2(3) . . . . ?
C28 C29 C30 C31 -177.4(3) . . . . ?
O7 C29 C30 C31 -0.2(3) . . . . ?
C28 C29 C30 O9 0.3(5) . . . . ?
O7 C29 C30 O9 177.5(3) . . . . ?
O9 C30 C31 C34 3.1(6) . . . . ?
C29 C30 C31 C34 -179.4(3) . . . . ?
O9 C30 C31 C32 -176.9(3) . . . . ?
C29 C30 C31 C32 0.5(3) . . . . ?
C30 C31 C32 O8 177.7(4) . . . . ?
C34 C31 C32 O8 -2.3(5) . . . . ?
C30 C31 C32 O7 -0.6(3) . . . . ?
C34 C31 C32 O7 179.3(3) . . . . ?
C30 C31 C34 C39 164.8(3) . . . . ?
C32 C31 C34 C39 -15.1(4) . . . . ?
C30 C31 C34 C35 -13.3(5) . . . . ?
C32 C31 C34 C35 166.8(3) . . . . ?
C39 C34 C35 C36 -1.7(5) . . . . ?
C31 C34 C35 C36 176.5(3) . . . . ?
C34 C35 C36 C37 0.5(5) . . . . ?
C35 C36 C37 O10 -177.8(3) . . . . ?
C35 C36 C37 C38 1.5(5) . . . . ?
O10 C37 C38 C39 177.1(3) . . . . ?
C36 C37 C38 C39 -2.1(5) . . . . ?
C35 C34 C39 C38 1.1(4) . . . . ?
C31 C34 C39 C38 -177.1(3) . . . . ?
C37 C38 C39 C34 0.8(5) . . . . ?
C7 C2 O1 C1 -176.5(3) . . . . ?
C3 C2 O1 C1 2.8(4) . . . . ?
C8 C9 O2 C12 -178.3(3) . . . . ?
C10 C9 O2 C12 2.3(3) . . . . ?
O3 C12 O2 C9 177.1(3) . . . . ?
C11 C12 O2 C9 -2.9(3) . . . . ?
C11 C10 O4 C13 81.3(4) . . . . ?
C9 C10 O4 C13 -100.7(3) . . . . ?
C18 C17 O5 C20 0.4(4) . . . . ?
C16 C17 O5 C20 179.9(3) . . . . ?
C23 C22 O6 C21 176.7(3) . . . . ?
C27 C22 O6 C21 -3.3(4) . . . . ?
C28 C29 O7 C32 177.2(3) . . . . ?
C30 C29 O7 C32 -0.2(3) . . . . ?
O8 C32 O7 C29 -178.1(3) . . . . ?
C31 C32 O7 C29 0.5(3) . . . . ?
C31 C30 O9 C33 -81.8(4) . . . . ?
C29 C30 O9 C33 101.0(3) . . . . ?
C38 C37 O10 C40 4.9(4) . . . . ?
C36 C37 O10 C40 -175.8(3) . . . . ?

_refine_diff_density_max         0.180
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.059

