# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_yzp042
_database_code_depnum_ccdc_archive 'CCDC 2223266'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2022-11-30 deposited with the CCDC.	2023-10-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H28 O4'
_chemical_formula_sum            'C32 H28 O4'
_chemical_formula_weight         476.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.1808(5)
_cell_length_b                   10.1345(5)
_cell_length_c                   13.7708(7)
_cell_angle_alpha                80.3430(10)
_cell_angle_beta                 75.3230(10)
_cell_angle_gamma                71.0080(10)
_cell_volume                     1166.89(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      25.37

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_F_000             504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.653
_exptl_crystal_size_mid          0.607
_exptl_crystal_size_min          0.589
_exptl_absorpt_coefficient_mu    0.088
_shelx_estimated_absorpt_T_min   0.945
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9603
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15251
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.401
_diffrn_reflns_theta_max         25.377
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4260
_reflns_number_gt                3873
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0303P)²+0.6530P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4260
_refine_ls_number_parameters     334
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.0950
_refine_ls_wR_factor_gt          0.0924
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.126
_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
O1 O 0.36211(11) 0.41487(10) 0.82200(7) 0.0173(2) Uani 1 1 d . . . . .
O2 O 0.08736(14) 0.72133(12) 0.73676(10) 0.0347(3) Uani 1 1 d . . . . .
O3 O 0.69697(12) 0.46407(11) 0.64260(9) 0.0259(3) Uani 1 1 d . . . . .
O4 O -0.00154(16) 0.14271(17) 0.47205(12) 0.0403(3) Uani 1 1 d D . . . .
H4OA H -0.006(6) 0.058(3) 0.495(4) 0.067(19) Uiso 0.56(5) 1 d D . P . .
H4OB H -0.027(6) 0.182(5) 0.414(2) 0.06(2) Uiso 0.44(5) 1 d D . P . .
C1 C 0.22545(17) 0.48212(15) 0.78055(11) 0.0177(3) Uani 1 1 d . . . . .
C2 C 0.20546(18) 0.63975(16) 0.76123(12) 0.0216(3) Uani 1 1 d . . . . .
C3 C 0.33605(18) 0.69408(16) 0.76931(11) 0.0205(3) Uani 1 1 d . . . . .
C4 C 0.2866(2) 0.83146(16) 0.79586(12) 0.0253(4) Uani 1 1 d . . . . .
H4 H 0.177467 0.881682 0.807602 0.030 Uiso 1 1 calc R U . . .
C5 C 0.3933(2) 0.89561(18) 0.80534(13) 0.0297(4) Uani 1 1 d . . . . .
H5 H 0.357139 0.988214 0.825145 0.036 Uiso 1 1 calc R U . . .
C6 C 0.5525(2) 0.82524(18) 0.78605(13) 0.0313(4) Uani 1 1 d . . . . .
H6 H 0.625948 0.868398 0.793827 0.038 Uiso 1 1 calc R U . . .
C7 C 0.6046(2) 0.69128(18) 0.75528(12) 0.0260(4) Uani 1 1 d . . . . .
H7A H 0.714513 0.644751 0.739147 0.031 Uiso 1 1 calc R U . . .
C8 C 0.49861(18) 0.62365(16) 0.74757(11) 0.0199(3) Uani 1 1 d . . . . .
C9 C 0.57477(17) 0.48322(16) 0.70559(11) 0.0189(3) Uani 1 1 d . . . . .
C10 C 0.49458(17) 0.36672(15) 0.74222(11) 0.0172(3) Uani 1 1 d . . . . .
C11 C 0.42120(17) 0.35746(15) 0.65572(11) 0.0175(3) Uani 1 1 d . . . . .
C12 C 0.26806(17) 0.42719(15) 0.67708(11) 0.0177(3) Uani 1 1 d . . . . .
C13 C 0.14491(18) 0.45558(16) 0.61641(12) 0.0216(3) Uani 1 1 d . . . . .
H13A H 0.193156 0.472428 0.544332 0.026 Uiso 1 1 calc R U . . .
H13B H 0.060609 0.542421 0.636521 0.026 Uiso 1 1 calc R U . . .
C14 C 0.06936(18) 0.33586(17) 0.62836(13) 0.0250(4) Uani 1 1 d . . . . .
H14A H -0.016072 0.347633 0.689695 0.030 Uiso 1 1 calc R U . . .
H14B H 0.019555 0.348402 0.570203 0.030 Uiso 1 1 calc R U . . .
C15 C 0.17615(18) 0.18610(17) 0.63580(12) 0.0231(3) Uani 1 1 d . . . . .
H15 H 0.158793 0.136824 0.705082 0.028 Uiso 1 1 calc R U . . .
C16 C 0.34450(18) 0.13506(16) 0.57640(12) 0.0222(3) Uani 1 1 d . . . . .
H16 H 0.414688 0.059256 0.614850 0.027 Uiso 1 1 calc R U . . .
C17 C 0.42845(18) 0.23129(16) 0.50645(11) 0.0201(3) Uani 1 1 d . . . . .
H17A H 0.350610 0.311206 0.477884 0.024 Uiso 1 1 calc R U . . .
H17B H 0.503337 0.179973 0.449968 0.024 Uiso 1 1 calc R U . . .
C18 C 0.51840(18) 0.28658(17) 0.56241(12) 0.0219(3) Uani 1 1 d . . . . .
H18A H 0.605874 0.207093 0.581738 0.026 Uiso 1 1 calc R U . . .
H18B H 0.565783 0.354014 0.515199 0.026 Uiso 1 1 calc R U . . .
C19 C 0.21584(19) 0.09068(17) 0.55272(13) 0.0265(4) Uani 1 1 d . . . . .
H19 H 0.217873 -0.008441 0.577083 0.032 Uiso 1 1 calc R U . . .
C20 C 0.1578(2) 0.1447(2) 0.45739(14) 0.0325(4) Uani 1 1 d . . . . .
H20A H 0.163259 0.241763 0.437013 0.039 Uiso 1 1 calc R U . . .
H20B H 0.225666 0.085779 0.402864 0.039 Uiso 1 1 calc R U . . .
C21 C 0.08496(17) 0.44062(16) 0.84954(11) 0.0197(3) Uani 1 1 d . . . . .
C22 C 0.1085(2) 0.29795(18) 0.87708(13) 0.0279(4) Uani 1 1 d . . . . .
H22 H 0.210310 0.233943 0.857768 0.034 Uiso 1 1 calc R U . . .
C23 C -0.0143(2) 0.2481(2) 0.93217(14) 0.0375(5) Uani 1 1 d . . . . .
H23 H 0.003182 0.150251 0.949695 0.045 Uiso 1 1 calc R U . . .
C24 C -0.1627(2) 0.3404(2) 0.96182(14) 0.0420(5) Uani 1 1 d . . . . .
H24 H -0.247948 0.306398 0.998432 0.050 Uiso 1 1 calc R U . . .
C25 C -0.1855(2) 0.4818(2) 0.93775(14) 0.0409(5) Uani 1 1 d . . . . .
H25 H -0.286298 0.545635 0.959985 0.049 Uiso 1 1 calc R U . . .
C26 C -0.06302(19) 0.53275(19) 0.88126(13) 0.0291(4) Uani 1 1 d . . . . .
H26 H -0.080894 0.630729 0.864463 0.035 Uiso 1 1 calc R U . . .
C31 C 0.60743(17) 0.23298(15) 0.78219(11) 0.0176(3) Uani 1 1 d . . . . .
C32 C 0.56531(18) 0.17501(16) 0.88049(12) 0.0213(3) Uani 1 1 d . . . . .
H32 H 0.466339 0.218039 0.921766 0.026 Uiso 1 1 calc R U . . .
C33 C 0.66759(19) 0.05441(17) 0.91841(12) 0.0248(4) Uani 1 1 d . . . . .
H33 H 0.638656 0.016446 0.985835 0.030 Uiso 1 1 calc R U . . .
C34 C 0.81097(19) -0.01061(16) 0.85877(13) 0.0242(4) Uani 1 1 d . . . . .
H34 H 0.879796 -0.093762 0.884585 0.029 Uiso 1 1 calc R U . . .
C35 C 0.85345(18) 0.04666(16) 0.76088(13) 0.0228(3) Uani 1 1 d . . . . .
H35 H 0.951554 0.002031 0.719431 0.027 Uiso 1 1 calc R U . . .
C36 C 0.75415(17) 0.16819(16) 0.72315(12) 0.0198(3) Uani 1 1 d . . . . .
H36 H 0.785831 0.207912 0.656663 0.024 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
O1 C1 1.4284(17) . ?
O1 C10 1.4286(17) . ?
O2 C2 1.2169(19) . ?
O3 C9 1.2126(18) . ?
O4 C20 1.432(2) . ?
C1 C12 1.528(2) . ?
C1 C21 1.530(2) . ?
C1 C2 1.532(2) . ?
C2 C3 1.507(2) . ?
C3 C4 1.398(2) . ?
C3 C8 1.407(2) . ?
C4 C5 1.381(2) . ?
C5 C6 1.379(3) . ?
C6 C7 1.385(2) . ?
C7 C8 1.392(2) . ?
C8 C9 1.507(2) . ?
C9 C10 1.539(2) . ?
C10 C31 1.529(2) . ?
C10 C11 1.539(2) . ?
C11 C12 1.333(2) . ?
C11 C18 1.508(2) . ?
C12 C13 1.498(2) . ?
C13 C14 1.550(2) . ?
C14 C15 1.518(2) . ?
C15 C16 1.519(2) . ?
C15 C19 1.519(2) . ?
C16 C17 1.507(2) . ?
C16 C19 1.515(2) . ?
C17 C18 1.536(2) . ?
C19 C20 1.493(2) . ?
C21 C26 1.385(2) . ?
C21 C22 1.391(2) . ?
C22 C23 1.382(2) . ?
C23 C24 1.384(3) . ?
C24 C25 1.373(3) . ?
C25 C26 1.392(3) . ?
C31 C32 1.394(2) . ?
C31 C36 1.398(2) . ?
C32 C33 1.391(2) . ?
C33 C34 1.382(2) . ?
C34 C35 1.387(2) . ?
C35 C36 1.383(2) . ?

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
C1 O1 C10 109.10(11) . . ?
O1 C1 C12 104.43(11) . . ?
O1 C1 C21 108.91(12) . . ?
C12 C1 C21 111.91(12) . . ?
O1 C1 C2 108.80(12) . . ?
C12 C1 C2 106.44(12) . . ?
C21 C1 C2 115.71(12) . . ?
O2 C2 C3 119.48(14) . . ?
O2 C2 C1 120.91(14) . . ?
C3 C2 C1 119.58(13) . . ?
C4 C3 C8 118.57(15) . . ?
C4 C3 C2 114.78(14) . . ?
C8 C3 C2 126.55(14) . . ?
C5 C4 C3 121.26(16) . . ?
C6 C5 C4 120.00(16) . . ?
C5 C6 C7 119.65(16) . . ?
C6 C7 C8 121.16(16) . . ?
C7 C8 C3 119.26(14) . . ?
C7 C8 C9 114.40(14) . . ?
C3 C8 C9 126.05(14) . . ?
O3 C9 C8 119.72(14) . . ?
O3 C9 C10 120.91(14) . . ?
C8 C9 C10 119.36(12) . . ?
O1 C10 C31 108.74(11) . . ?
O1 C10 C11 104.23(11) . . ?
C31 C10 C11 118.02(12) . . ?
O1 C10 C9 108.22(11) . . ?
C31 C10 C9 111.12(12) . . ?
C11 C10 C9 105.97(12) . . ?
C12 C11 C18 129.18(14) . . ?
C12 C11 C10 108.38(13) . . ?
C18 C11 C10 122.33(13) . . ?
C11 C12 C13 130.01(14) . . ?
C11 C12 C1 109.44(13) . . ?
C13 C12 C1 120.56(12) . . ?
C12 C13 C14 114.33(13) . . ?
C15 C14 C13 117.69(13) . . ?
C14 C15 C16 125.05(14) . . ?
C14 C15 C19 121.91(14) . . ?
C16 C15 C19 59.81(10) . . ?
C17 C16 C19 124.07(14) . . ?
C17 C16 C15 123.05(13) . . ?
C19 C16 C15 60.10(10) . . ?
C16 C17 C18 110.96(13) . . ?
C11 C18 C17 115.43(13) . . ?
C20 C19 C16 121.56(14) . . ?
C20 C19 C15 120.50(14) . . ?
C16 C19 C15 60.09(10) . . ?
O4 C20 C19 109.90(15) . . ?
C26 C21 C22 118.72(15) . . ?
C26 C21 C1 125.04(14) . . ?
C22 C21 C1 116.14(13) . . ?
C23 C22 C21 120.88(17) . . ?
C22 C23 C24 120.10(18) . . ?
C25 C24 C23 119.29(17) . . ?
C24 C25 C26 120.97(18) . . ?
C21 C26 C25 119.98(18) . . ?
C32 C31 C36 118.77(14) . . ?
C32 C31 C10 119.59(13) . . ?
C36 C31 C10 121.63(13) . . ?
C33 C32 C31 120.28(14) . . ?
C34 C33 C32 120.54(15) . . ?
C33 C34 C35 119.40(14) . . ?
C36 C35 C34 120.54(14) . . ?
C35 C36 C31 120.44(14) . . ?

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
C10 O1 C1 C12 19.78(14) . . . . ?
C10 O1 C1 C21 139.49(12) . . . . ?
C10 O1 C1 C2 -93.56(13) . . . . ?
O1 C1 C2 O2 -171.57(14) . . . . ?
C12 C1 C2 O2 76.41(18) . . . . ?
C21 C1 C2 O2 -48.6(2) . . . . ?
O1 C1 C2 C3 10.45(18) . . . . ?
C12 C1 C2 C3 -101.57(15) . . . . ?
C21 C1 C2 C3 133.41(14) . . . . ?
O2 C2 C3 C4 29.7(2) . . . . ?
C1 C2 C3 C4 -152.32(14) . . . . ?
O2 C2 C3 C8 -146.54(16) . . . . ?
C1 C2 C3 C8 31.5(2) . . . . ?
C8 C3 C4 C5 -3.0(2) . . . . ?
C2 C3 C4 C5 -179.50(15) . . . . ?
C3 C4 C5 C6 1.6(3) . . . . ?
C4 C5 C6 C7 1.3(3) . . . . ?
C5 C6 C7 C8 -2.8(3) . . . . ?
C6 C7 C8 C3 1.4(2) . . . . ?
C6 C7 C8 C9 175.58(15) . . . . ?
C4 C3 C8 C7 1.4(2) . . . . ?
C2 C3 C8 C7 177.51(14) . . . . ?
C4 C3 C8 C9 -171.98(14) . . . . ?
C2 C3 C8 C9 4.1(2) . . . . ?
C7 C8 C9 O3 -33.4(2) . . . . ?
C3 C8 C9 O3 140.24(16) . . . . ?
C7 C8 C9 C10 147.52(14) . . . . ?
C3 C8 C9 C10 -38.8(2) . . . . ?
C1 O1 C10 C31 -147.97(11) . . . . ?
C1 O1 C10 C11 -21.26(14) . . . . ?
C1 O1 C10 C9 91.21(13) . . . . ?
O3 C9 C10 O1 174.90(13) . . . . ?
C8 C9 C10 O1 -6.08(18) . . . . ?
O3 C9 C10 C31 55.58(18) . . . . ?
C8 C9 C10 C31 -125.40(14) . . . . ?
O3 C9 C10 C11 -73.80(17) . . . . ?
C8 C9 C10 C11 105.23(14) . . . . ?
O1 C10 C11 C12 14.58(15) . . . . ?
C31 C10 C11 C12 135.26(13) . . . . ?
C9 C10 C11 C12 -99.50(14) . . . . ?
O1 C10 C11 C18 -168.85(13) . . . . ?
C31 C10 C11 C18 -48.16(19) . . . . ?
C9 C10 C11 C18 77.07(16) . . . . ?
C18 C11 C12 C13 0.8(3) . . . . ?
C10 C11 C12 C13 177.05(14) . . . . ?
C18 C11 C12 C1 -178.92(14) . . . . ?
C10 C11 C12 C1 -2.65(16) . . . . ?
O1 C1 C12 C11 -10.22(16) . . . . ?
C21 C1 C12 C11 -127.88(14) . . . . ?
C2 C1 C12 C11 104.80(14) . . . . ?
O1 C1 C12 C13 170.05(12) . . . . ?
C21 C1 C12 C13 52.38(18) . . . . ?
C2 C1 C12 C13 -74.94(16) . . . . ?
C11 C12 C13 C14 84.6(2) . . . . ?
C1 C12 C13 C14 -95.74(16) . . . . ?
C12 C13 C14 C15 -38.6(2) . . . . ?
C13 C14 C15 C16 -38.2(2) . . . . ?
C13 C14 C15 C19 -111.57(17) . . . . ?
C14 C15 C16 C17 3.6(2) . . . . ?
C19 C15 C16 C17 113.38(17) . . . . ?
C14 C15 C16 C19 -109.81(18) . . . . ?
C19 C16 C17 C18 164.84(14) . . . . ?
C15 C16 C17 C18 90.97(17) . . . . ?
C12 C11 C18 C17 -28.9(2) . . . . ?
C10 C11 C18 C17 155.25(13) . . . . ?
C16 C17 C18 C11 -54.46(18) . . . . ?
C17 C16 C19 C20 -2.3(2) . . . . ?
C15 C16 C19 C20 109.50(17) . . . . ?
C17 C16 C19 C15 -111.76(17) . . . . ?
C14 C15 C19 C20 3.6(2) . . . . ?
C16 C15 C19 C20 -111.22(17) . . . . ?
C14 C15 C19 C16 114.87(16) . . . . ?
C16 C19 C20 O4 -153.40(15) . . . . ?
C15 C19 C20 O4 -81.90(19) . . . . ?
O1 C1 C21 C26 133.70(15) . . . . ?
C12 C1 C21 C26 -111.35(17) . . . . ?
C2 C1 C21 C26 10.8(2) . . . . ?
O1 C1 C21 C22 -49.84(18) . . . . ?
C12 C1 C21 C22 65.11(17) . . . . ?
C2 C1 C21 C22 -172.74(14) . . . . ?
C26 C21 C22 C23 2.1(3) . . . . ?
C1 C21 C22 C23 -174.55(15) . . . . ?
C21 C22 C23 C24 -0.8(3) . . . . ?
C22 C23 C24 C25 -1.4(3) . . . . ?
C23 C24 C25 C26 2.2(3) . . . . ?
C22 C21 C26 C25 -1.3(2) . . . . ?
C1 C21 C26 C25 175.04(16) . . . . ?
C24 C25 C26 C21 -0.8(3) . . . . ?
O1 C10 C31 C32 4.05(19) . . . . ?
C11 C10 C31 C32 -114.28(16) . . . . ?
C9 C10 C31 C32 123.06(15) . . . . ?
O1 C10 C31 C36 -174.67(13) . . . . ?
C11 C10 C31 C36 67.00(18) . . . . ?
C9 C10 C31 C36 -55.66(18) . . . . ?
C36 C31 C32 C33 -0.4(2) . . . . ?
C10 C31 C32 C33 -179.14(14) . . . . ?
C31 C32 C33 C34 -1.0(2) . . . . ?
C32 C33 C34 C35 1.0(2) . . . . ?
C33 C34 C35 C36 0.4(2) . . . . ?
C34 C35 C36 C31 -1.8(2) . . . . ?
C32 C31 C36 C35 1.8(2) . . . . ?
C10 C31 C36 C35 -179.49(14) . . . . ?

_refine_diff_density_max         0.246
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.039



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CHCl3, Hexane'
####################################################################### 
# 
# 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_yzp044
_database_code_depnum_ccdc_archive 'CCDC 2246955'
loop_
_audit_author_name
_audit_author_address
'Yuqiao Zhou'
;College of Chemistry, Sichuan University, Chengdu, China
China
;
_audit_update_record             
;
2023-03-07 deposited with the CCDC.	2023-10-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C22 H14 O3)'
_chemical_formula_sum            'C44 H28 O6'
_chemical_formula_weight         652.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.4416(17)
_cell_length_b                   16.332(2)
_cell_length_c                   15.0321(19)
_cell_angle_alpha                90
_cell_angle_beta                 99.607(4)
_cell_angle_gamma                90
_cell_volume                     3253.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9977
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      25.29

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.486
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.267
_exptl_absorpt_coefficient_mu    0.088
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9508
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64736
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.552
_diffrn_reflns_theta_max         25.387
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5977
_reflns_number_gt                4819
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0287P)²+1.1420P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         5977
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0880
_refine_ls_wR_factor_gt          0.0801
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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
O1A O 0.59587(9) 0.06013(7) 0.35140(8) 0.0456(3) Uani 1 1 d . . . . .
O2A O 0.46946(9) 0.35718(6) 0.37356(7) 0.0384(3) Uani 1 1 d . . . . .
O3A O 0.46544(7) 0.21389(6) 0.21082(6) 0.0276(2) Uani 1 1 d . . . . .
C1A C 0.54063(11) 0.11854(9) 0.33342(10) 0.0290(3) Uani 1 1 d . . . . .
C2A C 0.45830(11) 0.13746(9) 0.38464(9) 0.0267(3) Uani 1 1 d . . . . .
C3A C 0.41438(12) 0.07540(9) 0.42805(10) 0.0326(4) Uani 1 1 d . . . . .
H3A H 0.435399 0.020282 0.423165 0.039 Uiso 1 1 calc R U . . .
C4A C 0.34012(12) 0.09382(10) 0.47836(11) 0.0382(4) Uani 1 1 d . . . . .
H4A H 0.310094 0.051289 0.507902 0.046 Uiso 1 1 calc R U . . .
C5A C 0.30935(13) 0.17414(10) 0.48583(11) 0.0404(4) Uani 1 1 d . . . . .
H5A H 0.258203 0.186449 0.520410 0.048 Uiso 1 1 calc R U . . .
C6A C 0.35267(12) 0.23637(10) 0.44323(10) 0.0362(4) Uani 1 1 d . . . . .
H6A H 0.331429 0.291349 0.448698 0.043 Uiso 1 1 calc R U . . .
C7A C 0.42729(11) 0.21865(9) 0.39241(9) 0.0280(3) Uani 1 1 d . . . . .
C8A C 0.47669(11) 0.28650(9) 0.35095(9) 0.0274(3) Uani 1 1 d . . . . .
C9A C 0.53116(10) 0.26539(8) 0.27337(9) 0.0254(3) Uani 1 1 d . . . . .
C10A C 0.55651(10) 0.17694(8) 0.25937(9) 0.0261(3) Uani 1 1 d . . . . .
C11A C 0.58873(11) 0.33155(8) 0.23673(10) 0.0272(3) Uani 1 1 d . . . . .
C12A C 0.66050(12) 0.37516(9) 0.29552(11) 0.0355(4) Uani 1 1 d . . . . .
H12A H 0.670285 0.363951 0.358394 0.043 Uiso 1 1 calc R U . . .
C13A C 0.71762(12) 0.43483(10) 0.26251(12) 0.0417(4) Uani 1 1 d . . . . .
H13A H 0.767464 0.463868 0.302616 0.050 Uiso 1 1 calc R U . . .
C14A C 0.70233(12) 0.45229(10) 0.17134(12) 0.0401(4) Uani 1 1 d . . . . .
H14A H 0.741067 0.493722 0.148820 0.048 Uiso 1 1 calc R U . . .
C15A C 0.63082(12) 0.40951(9) 0.11316(11) 0.0373(4) Uani 1 1 d . . . . .
H15A H 0.619711 0.422006 0.050561 0.045 Uiso 1 1 calc R U . . .
C16A C 0.57500(11) 0.34832(9) 0.14551(10) 0.0307(3) Uani 1 1 d . . . . .
H16A H 0.527219 0.317864 0.104844 0.037 Uiso 1 1 calc R U . . .
C21A C 0.63189(11) 0.15386(9) 0.20102(10) 0.0292(3) Uani 1 1 d . . . . .
C22A C 0.59845(13) 0.11370(10) 0.12024(10) 0.0360(4) Uani 1 1 d . . . . .
H22A H 0.528763 0.101620 0.102979 0.043 Uiso 1 1 calc R U . . .
C23A C 0.66621(14) 0.09116(11) 0.06465(11) 0.0451(4) Uani 1 1 d . . . . .
H23A H 0.643059 0.063558 0.009446 0.054 Uiso 1 1 calc R U . . .
C24A C 0.76737(14) 0.10883(11) 0.08954(12) 0.0478(5) Uani 1 1 d . . . . .
H24A H 0.813946 0.093362 0.051495 0.057 Uiso 1 1 calc R U . . .
C25A C 0.80093(13) 0.14898(11) 0.16971(13) 0.0476(5) Uani 1 1 d . . . . .
H25A H 0.870588 0.161389 0.186463 0.057 Uiso 1 1 calc R U . . .
C26A C 0.73364(12) 0.17132(10) 0.22590(11) 0.0382(4) Uani 1 1 d . . . . .
H26A H 0.757161 0.198501 0.281295 0.046 Uiso 1 1 calc R U . . .
O1B O 0.79817(10) 0.07513(7) 0.56493(9) 0.0507(3) Uani 1 1 d . . . . .
O2B O 0.83217(9) 0.39843(6) 0.54377(8) 0.0430(3) Uani 1 1 d . . . . .
O3B O 0.65434(8) 0.24377(6) 0.50614(7) 0.0331(3) Uani 1 1 d . . . . .
C1B C 0.79099(12) 0.14756(9) 0.54632(10) 0.0336(4) Uani 1 1 d . . . . .
C2B C 0.71353(11) 0.20075(9) 0.58105(10) 0.0302(3) Uani 1 1 d . . . . .
C3B C 0.72096(11) 0.29234(9) 0.57142(10) 0.0300(3) Uani 1 1 d . . . . .
C4B C 0.80926(11) 0.32675(9) 0.53270(10) 0.0320(3) Uani 1 1 d . . . . .
C5B C 0.86443(12) 0.27069(9) 0.48024(10) 0.0328(4) Uani 1 1 d . . . . .
C6B C 0.93122(13) 0.30298(11) 0.42805(11) 0.0428(4) Uani 1 1 d . . . . .
H6B H 0.938114 0.360644 0.423461 0.051 Uiso 1 1 calc R U . . .
C7B C 0.98753(15) 0.25180(12) 0.38288(12) 0.0514(5) Uani 1 1 d . . . . .
H7B H 1.033450 0.274339 0.347840 0.062 Uiso 1 1 calc R U . . .
C8B C 0.97732(14) 0.16771(12) 0.38849(11) 0.0479(4) Uani 1 1 d . . . . .
H8B H 1.015598 0.132694 0.356680 0.057 Uiso 1 1 calc R U . . .
C9B C 0.91174(13) 0.13468(11) 0.44012(11) 0.0404(4) Uani 1 1 d . . . . .
H9B H 0.905290 0.076928 0.444091 0.048 Uiso 1 1 calc R U . . .
C10B C 0.85500(12) 0.18547(9) 0.48642(10) 0.0332(4) Uani 1 1 d . . . . .
C11B C 0.65903(12) 0.16255(9) 0.64907(10) 0.0330(4) Uani 1 1 d . . . . .
C12B C 0.71395(14) 0.12425(10) 0.72442(11) 0.0433(4) Uani 1 1 d . . . . .
H12B H 0.785540 0.127119 0.734857 0.052 Uiso 1 1 calc R U . . .
C13B C 0.66497(17) 0.08216(11) 0.78404(12) 0.0516(5) Uani 1 1 d . . . . .
H13B H 0.702797 0.056008 0.835234 0.062 Uiso 1 1 calc R U . . .
C14B C 0.56124(17) 0.07815(11) 0.76917(13) 0.0540(5) Uani 1 1 d . . . . .
H14B H 0.527619 0.048015 0.809358 0.065 Uiso 1 1 calc R U . . .
C15B C 0.50589(15) 0.11769(11) 0.69617(13) 0.0503(5) Uani 1 1 d . . . . .
H15B H 0.434261 0.115896 0.687032 0.060 Uiso 1 1 calc R U . . .
C16B C 0.55467(13) 0.16003(10) 0.63618(11) 0.0386(4) Uani 1 1 d . . . . .
H16B H 0.516416 0.187401 0.586063 0.046 Uiso 1 1 calc R U . . .
C21B C 0.67043(11) 0.34988(9) 0.62673(10) 0.0293(3) Uani 1 1 d . . . . .
C22B C 0.71265(12) 0.36705(10) 0.71506(10) 0.0364(4) Uani 1 1 d . . . . .
H22B H 0.771666 0.338888 0.742599 0.044 Uiso 1 1 calc R U . . .
C23B C 0.66910(13) 0.42513(10) 0.76336(11) 0.0406(4) Uani 1 1 d . . . . .
H23B H 0.698325 0.436589 0.824073 0.049 Uiso 1 1 calc R U . . .
C24B C 0.58370(12) 0.46650(9) 0.72416(11) 0.0385(4) Uani 1 1 d . . . . .
H24B H 0.554229 0.506550 0.757511 0.046 Uiso 1 1 calc R U . . .
C25B C 0.54136(13) 0.44945(10) 0.63640(12) 0.0419(4) Uani 1 1 d . . . . .
H25B H 0.482425 0.477856 0.609123 0.050 Uiso 1 1 calc R U . . .
C26B C 0.58393(12) 0.39138(10) 0.58776(11) 0.0394(4) Uani 1 1 d . . . . .
H26B H 0.553923 0.379718 0.527308 0.047 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
O1A C1A 1.2114(17) . ?
O2A C8A 1.2118(17) . ?
O3A C9A 1.4473(16) . ?
O3A C10A 1.4482(16) . ?
C1A C2A 1.482(2) . ?
C1A C10A 1.508(2) . ?
C2A C3A 1.389(2) . ?
C2A C7A 1.401(2) . ?
C3A C4A 1.382(2) . ?
C4A C5A 1.386(2) . ?
C5A C6A 1.381(2) . ?
C6A C7A 1.389(2) . ?
C7A C8A 1.482(2) . ?
C8A C9A 1.517(2) . ?
C9A C11A 1.487(2) . ?
C9A C10A 1.5070(19) . ?
C10A C21A 1.495(2) . ?
C11A C16A 1.380(2) . ?
C11A C12A 1.391(2) . ?
C12A C13A 1.383(2) . ?
C13A C14A 1.381(2) . ?
C14A C15A 1.377(2) . ?
C15A C16A 1.386(2) . ?
C21A C26A 1.386(2) . ?
C21A C22A 1.387(2) . ?
C22A C23A 1.385(2) . ?
C23A C24A 1.379(3) . ?
C24A C25A 1.380(3) . ?
C25A C26A 1.386(2) . ?
O1B C1B 1.2156(18) . ?
O2B C4B 1.2150(18) . ?
O3B C2B 1.4476(17) . ?
O3B C3B 1.4494(17) . ?
C1B C10B 1.481(2) . ?
C1B C2B 1.514(2) . ?
C2B C11B 1.490(2) . ?
C2B C3B 1.508(2) . ?
C3B C21B 1.491(2) . ?
C3B C4B 1.515(2) . ?
C4B C5B 1.485(2) . ?
C5B C6B 1.391(2) . ?
C5B C10B 1.402(2) . ?
C6B C7B 1.380(2) . ?
C7B C8B 1.384(3) . ?
C8B C9B 1.378(2) . ?
C9B C10B 1.390(2) . ?
C11B C16B 1.384(2) . ?
C11B C12B 1.393(2) . ?
C12B C13B 1.381(3) . ?
C13B C14B 1.376(3) . ?
C14B C15B 1.379(3) . ?
C15B C16B 1.385(2) . ?
C21B C22B 1.383(2) . ?
C21B C26B 1.388(2) . ?
C22B C23B 1.383(2) . ?
C23B C24B 1.377(2) . ?
C24B C25B 1.375(2) . ?
C25B C26B 1.379(2) . ?

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
C9A O3A C10A 62.73(8) . . ?
O1A C1A C2A 122.10(14) . . ?
O1A C1A C10A 120.38(14) . . ?
C2A C1A C10A 117.48(12) . . ?
C3A C2A C7A 119.72(14) . . ?
C3A C2A C1A 120.30(13) . . ?
C7A C2A C1A 119.93(13) . . ?
C4A C3A C2A 120.03(14) . . ?
C3A C4A C5A 120.20(15) . . ?
C6A C5A C4A 120.30(15) . . ?
C5A C6A C7A 120.06(15) . . ?
C6A C7A C2A 119.69(14) . . ?
C6A C7A C8A 119.40(13) . . ?
C2A C7A C8A 120.83(13) . . ?
O2A C8A C7A 122.14(14) . . ?
O2A C8A C9A 120.25(13) . . ?
C7A C8A C9A 117.46(12) . . ?
O3A C9A C11A 118.72(11) . . ?
O3A C9A C10A 58.66(8) . . ?
C11A C9A C10A 120.06(12) . . ?
O3A C9A C8A 108.12(11) . . ?
C11A C9A C8A 117.86(12) . . ?
C10A C9A C8A 118.34(12) . . ?
O3A C10A C21A 114.09(11) . . ?
O3A C10A C9A 58.61(8) . . ?
C21A C10A C9A 120.99(12) . . ?
O3A C10A C1A 115.07(12) . . ?
C21A C10A C1A 117.84(12) . . ?
C9A C10A C1A 116.11(12) . . ?
C16A C11A C12A 119.55(14) . . ?
C16A C11A C9A 121.37(13) . . ?
C12A C11A C9A 119.04(13) . . ?
C13A C12A C11A 120.04(15) . . ?
C14A C13A C12A 120.13(15) . . ?
C15A C14A C13A 119.86(15) . . ?
C14A C15A C16A 120.30(15) . . ?
C11A C16A C15A 120.09(14) . . ?
C26A C21A C22A 119.63(14) . . ?
C26A C21A C10A 121.65(13) . . ?
C22A C21A C10A 118.72(13) . . ?
C23A C22A C21A 120.28(16) . . ?
C24A C23A C22A 119.91(16) . . ?
C23A C24A C25A 120.01(16) . . ?
C24A C25A C26A 120.40(17) . . ?
C25A C26A C21A 119.77(16) . . ?
C2B O3B C3B 62.72(9) . . ?
O1B C1B C10B 120.99(15) . . ?
O1B C1B C2B 120.78(15) . . ?
C10B C1B C2B 118.20(13) . . ?
O3B C2B C11B 117.87(13) . . ?
O3B C2B C3B 58.70(8) . . ?
C11B C2B C3B 121.95(13) . . ?
O3B C2B C1B 109.30(12) . . ?
C11B C2B C1B 116.19(12) . . ?
C3B C2B C1B 118.41(13) . . ?
O3B C3B C21B 115.78(12) . . ?
O3B C3B C2B 58.58(9) . . ?
C21B C3B C2B 121.87(13) . . ?
O3B C3B C4B 112.22(12) . . ?
C21B C3B C4B 116.07(12) . . ?
C2B C3B C4B 118.28(13) . . ?
O2B C4B C5B 121.97(15) . . ?
O2B C4B C3B 120.12(14) . . ?
C5B C4B C3B 117.91(13) . . ?
C6B C5B C10B 119.19(15) . . ?
C6B C5B C4B 119.49(14) . . ?
C10B C5B C4B 121.22(14) . . ?
C7B C6B C5B 120.43(17) . . ?
C6B C7B C8B 120.20(18) . . ?
C9B C8B C7B 120.13(17) . . ?
C8B C9B C10B 120.31(16) . . ?
C9B C10B C5B 119.75(15) . . ?
C9B C10B C1B 118.56(14) . . ?
C5B C10B C1B 121.56(14) . . ?
C16B C11B C12B 119.18(16) . . ?
C16B C11B C2B 121.27(14) . . ?
C12B C11B C2B 119.43(15) . . ?
C13B C12B C11B 120.40(18) . . ?
C14B C13B C12B 119.88(18) . . ?
C13B C14B C15B 120.28(18) . . ?
C14B C15B C16B 120.04(18) . . ?
C11B C16B C15B 120.16(17) . . ?
C22B C21B C26B 119.12(14) . . ?
C22B C21B C3B 120.73(13) . . ?
C26B C21B C3B 119.99(13) . . ?
C23B C22B C21B 120.10(15) . . ?
C24B C23B C22B 120.51(15) . . ?
C25B C24B C23B 119.56(15) . . ?
C24B C25B C26B 120.40(15) . . ?
C25B C26B C21B 120.31(15) . . ?

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
O1A C1A C2A C3A -26.5(2) . . . . ?
C10A C1A C2A C3A 155.86(13) . . . . ?
O1A C1A C2A C7A 150.92(15) . . . . ?
C10A C1A C2A C7A -26.71(19) . . . . ?
C7A C2A C3A C4A 0.3(2) . . . . ?
C1A C2A C3A C4A 177.70(13) . . . . ?
C2A C3A C4A C5A -0.1(2) . . . . ?
C3A C4A C5A C6A -0.1(2) . . . . ?
C4A C5A C6A C7A 0.2(2) . . . . ?
C5A C6A C7A C2A 0.0(2) . . . . ?
C5A C6A C7A C8A -176.91(14) . . . . ?
C3A C2A C7A C6A -0.2(2) . . . . ?
C1A C2A C7A C6A -177.64(13) . . . . ?
C3A C2A C7A C8A 176.65(13) . . . . ?
C1A C2A C7A C8A -0.8(2) . . . . ?
C6A C7A C8A O2A 14.9(2) . . . . ?
C2A C7A C8A O2A -161.99(14) . . . . ?
C6A C7A C8A C9A -160.69(13) . . . . ?
C2A C7A C8A C9A 22.44(19) . . . . ?
C10A O3A C9A C11A 109.58(14) . . . . ?
C10A O3A C9A C8A -112.68(12) . . . . ?
O2A C8A C9A O3A -128.43(13) . . . . ?
C7A C8A C9A O3A 47.23(15) . . . . ?
O2A C8A C9A C11A 9.73(19) . . . . ?
C7A C8A C9A C11A -174.61(12) . . . . ?
O2A C8A C9A C10A 168.01(13) . . . . ?
C7A C8A C9A C10A -16.33(18) . . . . ?
C9A O3A C10A C21A -112.83(14) . . . . ?
C9A O3A C10A C1A 106.48(13) . . . . ?
C11A C9A C10A O3A -107.32(13) . . . . ?
C8A C9A C10A O3A 94.90(13) . . . . ?
O3A C9A C10A C21A 101.02(14) . . . . ?
C11A C9A C10A C21A -6.29(19) . . . . ?
C8A C9A C10A C21A -164.08(12) . . . . ?
O3A C9A C10A C1A -104.70(13) . . . . ?
C11A C9A C10A C1A 147.99(13) . . . . ?
C8A C9A C10A C1A -9.80(18) . . . . ?
O1A C1A C10A O3A 147.83(14) . . . . ?
C2A C1A C10A O3A -34.50(17) . . . . ?
O1A C1A C10A C21A 8.7(2) . . . . ?
C2A C1A C10A C21A -173.66(12) . . . . ?
O1A C1A C10A C9A -146.45(14) . . . . ?
C2A C1A C10A C9A 31.22(18) . . . . ?
O3A C9A C11A C16A 4.8(2) . . . . ?
C10A C9A C11A C16A 73.21(18) . . . . ?
C8A C9A C11A C16A -128.90(14) . . . . ?
O3A C9A C11A C12A -172.75(13) . . . . ?
C10A C9A C11A C12A -104.35(16) . . . . ?
C8A C9A C11A C12A 53.54(18) . . . . ?
C16A C11A C12A C13A -0.1(2) . . . . ?
C9A C11A C12A C13A 177.55(14) . . . . ?
C11A C12A C13A C14A 1.2(2) . . . . ?
C12A C13A C14A C15A -0.7(3) . . . . ?
C13A C14A C15A C16A -0.8(2) . . . . ?
C12A C11A C16A C15A -1.5(2) . . . . ?
C9A C11A C16A C15A -179.02(13) . . . . ?
C14A C15A C16A C11A 1.9(2) . . . . ?
O3A C10A C21A C26A 134.97(14) . . . . ?
C9A C10A C21A C26A 68.36(19) . . . . ?
C1A C10A C21A C26A -85.49(18) . . . . ?
O3A C10A C21A C22A -45.28(18) . . . . ?
C9A C10A C21A C22A -111.88(16) . . . . ?
C1A C10A C21A C22A 94.27(16) . . . . ?
C26A C21A C22A C23A 0.0(2) . . . . ?
C10A C21A C22A C23A -179.79(14) . . . . ?
C21A C22A C23A C24A -0.1(2) . . . . ?
C22A C23A C24A C25A -0.1(3) . . . . ?
C23A C24A C25A C26A 0.4(3) . . . . ?
C24A C25A C26A C21A -0.6(3) . . . . ?
C22A C21A C26A C25A 0.4(2) . . . . ?
C10A C21A C26A C25A -179.86(14) . . . . ?
C3B O3B C2B C11B 112.28(15) . . . . ?
C3B O3B C2B C1B -112.15(14) . . . . ?
O1B C1B C2B O3B -127.56(15) . . . . ?
C10B C1B C2B O3B 50.21(17) . . . . ?
O1B C1B C2B C11B 8.8(2) . . . . ?
C10B C1B C2B C11B -173.39(13) . . . . ?
O1B C1B C2B C3B 168.31(14) . . . . ?
C10B C1B C2B C3B -13.92(19) . . . . ?
C2B O3B C3B C21B -113.08(15) . . . . ?
C2B O3B C3B C4B 110.50(14) . . . . ?
C11B C2B C3B O3B -105.40(15) . . . . ?
C1B C2B C3B O3B 96.37(14) . . . . ?
O3B C2B C3B C21B 102.72(15) . . . . ?
C11B C2B C3B C21B -2.7(2) . . . . ?
C1B C2B C3B C21B -160.91(13) . . . . ?
O3B C2B C3B C4B -100.05(14) . . . . ?
C11B C2B C3B C4B 154.55(13) . . . . ?
C1B C2B C3B C4B -3.68(19) . . . . ?
O3B C3B C4B O2B 132.82(14) . . . . ?
C21B C3B C4B O2B -3.5(2) . . . . ?
C2B C3B C4B O2B -162.00(14) . . . . ?
O3B C3B C4B C5B -46.12(17) . . . . ?
C21B C3B C4B C5B 177.60(12) . . . . ?
C2B C3B C4B C5B 19.07(19) . . . . ?
O2B C4B C5B C6B -12.4(2) . . . . ?
C3B C4B C5B C6B 166.51(14) . . . . ?
O2B C4B C5B C10B 163.81(14) . . . . ?
C3B C4B C5B C10B -17.3(2) . . . . ?
C10B C5B C6B C7B 0.0(2) . . . . ?
C4B C5B C6B C7B 176.29(15) . . . . ?
C5B C6B C7B C8B 0.6(3) . . . . ?
C6B C7B C8B C9B -0.8(3) . . . . ?
C7B C8B C9B C10B 0.4(3) . . . . ?
C8B C9B C10B C5B 0.2(2) . . . . ?
C8B C9B C10B C1B -175.65(15) . . . . ?
C6B C5B C10B C9B -0.4(2) . . . . ?
C4B C5B C10B C9B -176.61(14) . . . . ?
C6B C5B C10B C1B 175.33(14) . . . . ?
C4B C5B C10B C1B -0.9(2) . . . . ?
O1B C1B C10B C9B 10.3(2) . . . . ?
C2B C1B C10B C9B -167.47(13) . . . . ?
O1B C1B C10B C5B -165.47(15) . . . . ?
C2B C1B C10B C5B 16.8(2) . . . . ?
O3B C2B C11B C16B 7.2(2) . . . . ?
C3B C2B C11B C16B 75.89(19) . . . . ?
C1B C2B C11B C16B -125.43(15) . . . . ?
O3B C2B C11B C12B -176.77(13) . . . . ?
C3B C2B C11B C12B -108.05(17) . . . . ?
C1B C2B C11B C12B 50.64(19) . . . . ?
C16B C11B C12B C13B 2.0(2) . . . . ?
C2B C11B C12B C13B -174.17(15) . . . . ?
C11B C12B C13B C14B -0.2(3) . . . . ?
C12B C13B C14B C15B -1.6(3) . . . . ?
C13B C14B C15B C16B 1.6(3) . . . . ?
C12B C11B C16B C15B -2.0(2) . . . . ?
C2B C11B C16B C15B 174.08(14) . . . . ?
C14B C15B C16B C11B 0.2(3) . . . . ?
O3B C3B C21B C22B 146.71(14) . . . . ?
C2B C3B C21B C22B 79.13(19) . . . . ?
C4B C3B C21B C22B -78.57(18) . . . . ?
O3B C3B C21B C26B -37.94(19) . . . . ?
C2B C3B C21B C26B -105.52(17) . . . . ?
C4B C3B C21B C26B 96.79(17) . . . . ?
C26B C21B C22B C23B -0.3(2) . . . . ?
C3B C21B C22B C23B 175.10(14) . . . . ?
C21B C22B C23B C24B -0.2(3) . . . . ?
C22B C23B C24B C25B 0.3(3) . . . . ?
C23B C24B C25B C26B 0.0(3) . . . . ?
C24B C25B C26B C21B -0.4(3) . . . . ?
C22B C21B C26B C25B 0.6(2) . . . . ?
C3B C21B C26B C25B -174.85(15) . . . . ?

_refine_diff_density_max         0.221
_refine_diff_density_min         -0.160
_refine_diff_density_rms         0.033



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CHCl3, Hexane'
