# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_zhuangzhy_1127
_database_code_depnum_ccdc_archive 'CCDC 2023567'
loop_
_audit_author_name
_audit_author_address
'Ya-Wen Wang'
;Southwest Jiaotong University
China
;
_audit_update_record             
;
2020-08-17 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H30 O4'
_chemical_formula_sum            'C26 H30 O4'
_chemical_formula_weight         406.50

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5525(9)
_cell_length_b                   10.5881(9)
_cell_length_c                   11.4412(6)
_cell_angle_alpha                102.568(6)
_cell_angle_beta                 105.923(6)
_cell_angle_gamma                105.637(7)
_cell_volume                     1123.59(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293.30(10)
_cell_measurement_reflns_used    1843
_cell_measurement_theta_min      9.7890
_cell_measurement_theta_max      67.7530

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light yellow '
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             436
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293.30(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'micro-focus sealed X-ray tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6710
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         6.62
_diffrn_reflns_theta_max         66.59
_reflns_number_total             3854
_reflns_number_gt                2809
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1584P)²+0.3287P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     geom
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3854
_refine_ls_number_parameters     275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0838
_refine_ls_wR_factor_ref         0.2708
_refine_ls_wR_factor_gt          0.2422
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.6975(2) 0.42768(18) 0.38290(16) 0.0578(5) Uani 1 1 d . . .
O2 O 0.6611(3) 0.4281(3) 0.7944(2) 0.0900(8) Uani 1 1 d . . .
H2 H 0.6524 0.3465 0.7692 0.135 Uiso 1 1 calc R . .
C3 C 0.6789(3) 0.4092(3) 0.5871(2) 0.0561(7) Uani 1 1 d . . .
C4 C 0.6920(3) 0.4825(3) 0.4992(2) 0.0530(6) Uani 1 1 d . . .
O5 O 0.6911(3) 0.8177(2) 0.6467(2) 0.0803(7) Uani 1 1 d . . .
O6 O 0.6656(3) 0.2116(3) 0.6511(2) 0.0946(8) Uani 1 1 d . . .
C7 C 0.6982(3) 0.6169(3) 0.5220(2) 0.0585(7) Uani 1 1 d . . .
C8 C 0.6793(3) 0.2680(3) 0.5689(3) 0.0655(8) Uani 1 1 d . . .
C9 C 0.6880(3) 0.6862(3) 0.6347(3) 0.0630(7) Uani 1 1 d . . .
C10 C 0.6714(3) 0.4859(4) 0.7014(3) 0.0649(8) Uani 1 1 d . . .
C11 C 0.6752(3) 0.6200(3) 0.7249(3) 0.0677(8) Uani 1 1 d . . .
H11 H 0.6693 0.6661 0.8011 0.081 Uiso 1 1 calc R . .
C12 C 0.7019(3) 0.1922(3) 0.4544(3) 0.0680(8) Uani 1 1 d . . .
H12A H 0.7884 0.2486 0.4496 0.082 Uiso 1 1 calc R . .
H12B H 0.6254 0.1807 0.3782 0.082 Uiso 1 1 calc R . .
C13 C 0.7386(3) 0.5425(3) 0.3297(2) 0.0574(7) Uani 1 1 d . . .
C14 C 0.7102(4) 0.6619(3) 0.4087(3) 0.0667(8) Uani 1 1 d . . .
H14A H 0.7873 0.7487 0.4345 0.080 Uiso 1 1 calc R . .
H14B H 0.6237 0.6715 0.3612 0.080 Uiso 1 1 calc R . .
C15 C 0.6524(3) 0.4914(3) 0.1900(3) 0.0612(7) Uani 1 1 d . . .
H15 H 0.5626 0.4963 0.1651 0.073 Uiso 1 1 calc R . .
C16 C 0.7478(4) -0.0138(3) 0.3445(3) 0.0765(9) Uani 1 1 d . . .
C17 C 0.8381(4) 0.4261(4) 0.1245(3) 0.0757(9) Uani 1 1 d . . .
H17 H 0.8938 0.4937 0.0949 0.091 Uiso 1 1 calc R . .
C18 C 0.8927(3) 0.5732(3) 0.3490(3) 0.0723(8) Uani 1 1 d . . .
H18A H 0.9288 0.6570 0.3288 0.087 Uiso 1 1 calc R . .
H18B H 0.9449 0.5884 0.4381 0.087 Uiso 1 1 calc R . .
C19 C 0.6962(4) 0.4411(4) 0.1026(3) 0.0801(9) Uani 1 1 d . . .
H19 H 0.6348 0.4111 0.0183 0.096 Uiso 1 1 calc R . .
C20 C 0.6850(5) 0.8960(4) 0.7623(4) 0.0957(12) Uani 1 1 d . . .
H20A H 0.7656 0.9075 0.8333 0.144 Uiso 1 1 calc R . .
H20B H 0.6007 0.8482 0.7744 0.144 Uiso 1 1 calc R . .
H20C H 0.6845 0.9851 0.7567 0.144 Uiso 1 1 calc R . .
C21 C 0.6464(4) -0.1062(4) 0.2315(4) 0.0824(10) Uani 1 1 d . . .
H21 H 0.5521 -0.1265 0.2224 0.099 Uiso 1 1 calc R . .
C22 C 0.7105(5) 0.0513(4) 0.4533(4) 0.0958(12) Uani 1 1 d . . .
H22A H 0.7806 0.0607 0.5331 0.115 Uiso 1 1 calc R . .
H22B H 0.6205 -0.0091 0.4483 0.115 Uiso 1 1 calc R . .
C23 C 0.8125(5) 0.2763(5) 0.0389(4) 0.0963(12) Uani 1 1 d . . .
H23 H 0.7661 0.2702 -0.0501 0.116 Uiso 1 1 calc R . .
C24 C 0.9139(4) 0.4560(5) 0.2656(4) 0.0922(11) Uani 1 1 d . . .
H24A H 0.8810 0.3735 0.2887 0.111 Uiso 1 1 calc R . .
H24B H 1.0138 0.4779 0.2818 0.111 Uiso 1 1 calc R . .
C25 C 0.7153(5) 0.1614(5) 0.0664(4) 0.1040(13) Uani 1 1 d . . .
H25A H 0.6328 0.1823 0.0689 0.156 Uiso 1 1 calc R . .
H25B H 0.7631 0.1537 0.1476 0.156 Uiso 1 1 calc R . .
H25C H 0.6884 0.0757 0.0003 0.156 Uiso 1 1 calc R . .
C26 C 0.8873(4) 0.0139(5) 0.3521(4) 0.0941(11) Uani 1 1 d . . .
H26 H 0.9595 0.0762 0.4261 0.113 Uiso 1 1 calc R . .
C27 C 0.8161(5) -0.1421(5) 0.1431(5) 0.1009(12) Uani 1 1 d . . .
H27 H 0.8387 -0.1867 0.0765 0.121 Uiso 1 1 calc R . .
C28 C 0.9481(7) 0.2578(7) 0.0472(8) 0.173(3) Uani 1 1 d . . .
H28A H 0.9853 0.2379 0.1248 0.259 Uiso 1 1 calc R . .
H28B H 1.0133 0.3410 0.0473 0.259 Uiso 1 1 calc R . .
H28C H 0.9340 0.1826 -0.0250 0.259 Uiso 1 1 calc R . .
C29 C 0.6794(5) -0.1686(4) 0.1328(4) 0.0942(11) Uani 1 1 d . . .
H29 H 0.6080 -0.2298 0.0577 0.113 Uiso 1 1 calc R . .
C30 C 0.9195(5) -0.0494(6) 0.2523(6) 0.1095(15) Uani 1 1 d . . .
H30 H 1.0132 -0.0289 0.2590 0.131 Uiso 1 1 calc R . .


_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 C4 1.354(3) . ?
O1 C13 1.490(3) . ?
O2 C10 1.352(3) . ?
O2 H2 0.8200 . ?
C3 C4 1.412(4) . ?
C3 C10 1.416(4) . ?
C3 C8 1.465(4) . ?
C4 C7 1.370(4) . ?
O5 C9 1.359(4) . ?
O5 C20 1.428(4) . ?
O6 C8 1.239(3) . ?
C7 C9 1.386(4) . ?
C7 C14 1.500(4) . ?
C8 C12 1.495(4) . ?
C9 C11 1.384(4) . ?
C10 C11 1.374(5) . ?
C11 H11 0.9300 . ?
C12 C22 1.517(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C15 1.495(4) . ?
C13 C18 1.511(4) . ?
C13 C14 1.536(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C19 1.286(4) . ?
C15 H15 0.9300 . ?
C16 C21 1.378(5) . ?
C16 C26 1.396(5) . ?
C16 C22 1.490(5) . ?
C17 C19 1.506(5) . ?
C17 C24 1.510(5) . ?
C17 C23 1.580(6) . ?
C17 H17 0.9800 . ?
C18 C24 1.501(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C29 1.360(5) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C28 1.476(7) . ?
C23 C25 1.518(6) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C30 1.368(6) . ?
C26 H26 0.9300 . ?
C27 C29 1.359(6) . ?
C27 C30 1.362(7) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29 0.9300 . ?
C30 H30 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
C4 O1 C13 107.95(19) . . ?
C10 O2 H2 109.5 . . ?
C4 C3 C10 114.4(3) . . ?
C4 C3 C8 124.7(2) . . ?
C10 C3 C8 120.9(2) . . ?
O1 C4 C7 112.7(2) . . ?
O1 C4 C3 124.1(2) . . ?
C7 C4 C3 123.2(2) . . ?
C9 O5 C20 118.2(3) . . ?
C4 C7 C9 119.9(2) . . ?
C4 C7 C14 109.3(2) . . ?
C9 C7 C14 130.8(3) . . ?
O6 C8 C3 120.0(3) . . ?
O6 C8 C12 119.1(3) . . ?
C3 C8 C12 120.9(2) . . ?
O5 C9 C11 125.0(3) . . ?
O5 C9 C7 115.4(3) . . ?
C11 C9 C7 119.6(3) . . ?
O2 C10 C11 116.7(3) . . ?
O2 C10 C3 120.2(3) . . ?
C11 C10 C3 123.1(3) . . ?
C10 C11 C9 119.8(3) . . ?
C10 C11 H11 120.1 . . ?
C9 C11 H11 120.1 . . ?
C8 C12 C22 115.0(3) . . ?
C8 C12 H12A 108.5 . . ?
C22 C12 H12A 108.5 . . ?
C8 C12 H12B 108.5 . . ?
C22 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
O1 C13 C15 107.5(2) . . ?
O1 C13 C18 106.1(2) . . ?
C15 C13 C18 110.4(2) . . ?
O1 C13 C14 104.61(19) . . ?
C15 C13 C14 114.4(2) . . ?
C18 C13 C14 113.2(2) . . ?
C7 C14 C13 102.2(2) . . ?
C7 C14 H14A 111.3 . . ?
C13 C14 H14A 111.3 . . ?
C7 C14 H14B 111.3 . . ?
C13 C14 H14B 111.3 . . ?
H14A C14 H14B 109.2 . . ?
C19 C15 C13 123.2(3) . . ?
C19 C15 H15 118.4 . . ?
C13 C15 H15 118.4 . . ?
C21 C16 C26 116.3(4) . . ?
C21 C16 C22 121.8(4) . . ?
C26 C16 C22 121.8(4) . . ?
C19 C17 C24 110.0(3) . . ?
C19 C17 C23 107.2(3) . . ?
C24 C17 C23 114.1(3) . . ?
C19 C17 H17 108.5 . . ?
C24 C17 H17 108.5 . . ?
C23 C17 H17 108.5 . . ?
C24 C18 C13 111.0(3) . . ?
C24 C18 H18A 109.4 . . ?
C13 C18 H18A 109.4 . . ?
C24 C18 H18B 109.4 . . ?
C13 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C15 C19 C17 125.9(3) . . ?
C15 C19 H19 117.0 . . ?
C17 C19 H19 117.0 . . ?
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 . . ?
C29 C21 C16 122.3(4) . . ?
C29 C21 H21 118.9 . . ?
C16 C21 H21 118.9 . . ?
C16 C22 C12 112.9(3) . . ?
C16 C22 H22A 109.0 . . ?
C12 C22 H22A 109.0 . . ?
C16 C22 H22B 109.0 . . ?
C12 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C28 C23 C25 112.1(4) . . ?
C28 C23 C17 110.4(4) . . ?
C25 C23 C17 113.8(3) . . ?
C28 C23 H23 106.7 . . ?
C25 C23 H23 106.7 . . ?
C17 C23 H23 106.7 . . ?
C18 C24 C17 113.2(3) . . ?
C18 C24 H24A 108.9 . . ?
C17 C24 H24A 108.9 . . ?
C18 C24 H24B 108.9 . . ?
C17 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C30 C26 C16 121.0(4) . . ?
C30 C26 H26 119.5 . . ?
C16 C26 H26 119.5 . . ?
C29 C27 C30 119.2(4) . . ?
C29 C27 H27 120.4 . . ?
C30 C27 H27 120.4 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 C21 120.4(4) . . ?
C27 C29 H29 119.8 . . ?
C21 C29 H29 119.8 . . ?
C27 C30 C26 120.8(4) . . ?
C27 C30 H30 119.6 . . ?
C26 C30 H30 119.6 . . ?

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
C13 O1 C4 C7 11.6(3) . . . . ?
C13 O1 C4 C3 -169.3(2) . . . . ?
C10 C3 C4 O1 -178.4(2) . . . . ?
C8 C3 C4 O1 4.5(4) . . . . ?
C10 C3 C4 C7 0.5(4) . . . . ?
C8 C3 C4 C7 -176.6(3) . . . . ?
O1 C4 C7 C9 177.4(2) . . . . ?
C3 C4 C7 C9 -1.7(4) . . . . ?
O1 C4 C7 C14 -0.3(3) . . . . ?
C3 C4 C7 C14 -179.3(2) . . . . ?
C4 C3 C8 O6 -179.2(3) . . . . ?
C10 C3 C8 O6 3.9(5) . . . . ?
C4 C3 C8 C12 3.2(4) . . . . ?
C10 C3 C8 C12 -173.7(3) . . . . ?
C20 O5 C9 C11 1.9(5) . . . . ?
C20 O5 C9 C7 -178.2(3) . . . . ?
C4 C7 C9 O5 -178.1(2) . . . . ?
C14 C7 C9 O5 -1.0(5) . . . . ?
C4 C7 C9 C11 1.7(4) . . . . ?
C14 C7 C9 C11 178.8(3) . . . . ?
C4 C3 C10 O2 -178.9(3) . . . . ?
C8 C3 C10 O2 -1.6(4) . . . . ?
C4 C3 C10 C11 0.6(4) . . . . ?
C8 C3 C10 C11 177.8(3) . . . . ?
O2 C10 C11 C9 179.0(3) . . . . ?
C3 C10 C11 C9 -0.5(5) . . . . ?
O5 C9 C11 C10 179.1(3) . . . . ?
C7 C9 C11 C10 -0.7(5) . . . . ?
O6 C8 C12 C22 -2.0(5) . . . . ?
C3 C8 C12 C22 175.6(3) . . . . ?
C4 O1 C13 C15 -139.6(2) . . . . ?
C4 O1 C13 C18 102.3(2) . . . . ?
C4 O1 C13 C14 -17.6(3) . . . . ?
C4 C7 C14 C13 -10.5(3) . . . . ?
C9 C7 C14 C13 172.2(3) . . . . ?
O1 C13 C14 C7 16.5(3) . . . . ?
C15 C13 C14 C7 133.9(2) . . . . ?
C18 C13 C14 C7 -98.6(3) . . . . ?
O1 C13 C15 C19 -95.5(3) . . . . ?
C18 C13 C15 C19 19.8(4) . . . . ?
C14 C13 C15 C19 148.8(3) . . . . ?
O1 C13 C18 C24 68.3(3) . . . . ?
C15 C13 C18 C24 -47.9(3) . . . . ?
C14 C13 C18 C24 -177.5(3) . . . . ?
C13 C15 C19 C17 -0.6(5) . . . . ?
C24 C17 C19 C15 9.7(5) . . . . ?
C23 C17 C19 C15 134.3(4) . . . . ?
C26 C16 C21 C29 0.7(5) . . . . ?
C22 C16 C21 C29 -178.4(3) . . . . ?
C21 C16 C22 C12 -95.2(4) . . . . ?
C26 C16 C22 C12 85.7(4) . . . . ?
C8 C12 C22 C16 -174.0(3) . . . . ?
C19 C17 C23 C28 175.4(4) . . . . ?
C24 C17 C23 C28 -62.5(5) . . . . ?
C19 C17 C23 C25 -57.5(4) . . . . ?
C24 C17 C23 C25 64.6(5) . . . . ?
C13 C18 C24 C17 60.0(4) . . . . ?
C19 C17 C24 C18 -38.8(4) . . . . ?
C23 C17 C24 C18 -159.4(3) . . . . ?
C21 C16 C26 C30 -0.7(5) . . . . ?
C22 C16 C26 C30 178.4(3) . . . . ?
C30 C27 C29 C21 -1.8(6) . . . . ?
C16 C21 C29 C27 0.5(6) . . . . ?
C29 C27 C30 C26 1.8(7) . . . . ?
C16 C26 C30 C27 -0.6(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O6 0.82 1.80 2.532(4) 147.1 .

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        66.59
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.047
####################################################################### 
# 
# 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_zhaungzhy_0525
_database_code_depnum_ccdc_archive 'CCDC 2023568'
loop_
_audit_author_name
_audit_author_address
'Ya-Wen Wang'
;Southwest Jiaotong University
China
;
_audit_update_record             
;
2020-08-17 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;
_audit_creation_date             2020-06-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H28 O4'
_chemical_formula_sum            'C26 H28 O4'
_chemical_formula_weight         404.48
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   20.8005(6)
_cell_length_b                   5.76195(16)
_cell_length_c                   37.1847(13)
_cell_angle_alpha                90
_cell_angle_beta                 98.257(3)
_cell_angle_gamma                90
_cell_volume                     4410.5(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3211
_cell_measurement_temperature    293.32(10)
_cell_measurement_theta_max      69.5910
_cell_measurement_theta_min      4.8010
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.909
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            6987
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.549
_diffrn_reflns_theta_max         66.549
_diffrn_reflns_theta_min         4.296
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.32(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0367
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     41.00  98.00   1.00    3.00    --   54.00  57.00   0.00   57
  2  ω    131.00 157.00   1.00   16.00    --  108.00 111.00  90.00   26
  3  ω     97.00 178.00   1.00   16.00    --  108.00  50.00  60.00   81
  4  ω    116.00 168.00   1.00   16.00    --  108.00 111.00 -60.00   52
  5  ω     74.00 178.00   1.00   16.00    --  108.00  25.00   0.00  104
  6  ω     52.00 111.00   1.00    3.00    --   54.00-125.00 -30.00   59
  7  ω     43.00  79.00   1.00   16.00    --  108.00 -50.00  90.00   36
  8  ω     37.00 111.00   1.00   16.00    --  108.00-111.00-120.00   74
  9  ω     43.00 129.00   1.00   16.00    --  108.00 -50.00-180.00   86
 10  ω     47.00 111.00   1.00    3.00    --   54.00  57.00-150.00   64
 11  ω     22.00  68.00   1.00    1.00    --    0.00  77.00-120.00   46
 12  ω     -5.00  65.00   1.00    1.00    --    0.00  57.00-180.00   70
 13  ω     -9.00  77.00   1.00    3.00    --   54.00 -38.00-150.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0158751000
_diffrn_orient_matrix_UB_12      0.0544275000
_diffrn_orient_matrix_UB_13      -0.0408875000
_diffrn_orient_matrix_UB_21      0.0725947000
_diffrn_orient_matrix_UB_22      -0.0203390000
_diffrn_orient_matrix_UB_23      -0.0037460000
_diffrn_orient_matrix_UB_31      -0.0089723000
_diffrn_orient_matrix_UB_32      -0.2609166000
_diffrn_orient_matrix_UB_33      -0.0082275000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3054
_reflns_number_total             3866
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         3866
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0910P)²+1.8024P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1664
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H19,H19A,H19B} of C19, {H24,H24A,H24B} of C24, All C(H,H)
  groups
 At 1.5 times of:
  All O(H) groups, {H23A,H23B,H23C} of C23, {H31A,H31B,H31C} of C31
2. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C1)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: H19(0.5) H19A(0.5) H19B(0.5) H24(0.5) H24A(0.5) H24B(0.5) H25(0.5)
 H25A(0.5) C26(0.5) H26(0.5) C2(0.55) H2A(0.55) H2B(0.55) C1(0.45) H1A(0.45)
 H1B(0.45) C27(0.5) H27(0.5) C4(0.5) H4A(0.5) H4B(0.5) C3(0.5) H3A(0.5) H3B(0.5)
4.a Ternary CH refined with riding coordinates:
 C25(H25), C25(H25A)
4.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C14(H14A,H14B), C19(H19A,H19B), C21(H21A,H21B), C24(H24A,
 H24B), C4(H4A,H4B), C3(H3A,H3B)
4.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
 C24(H24), C26(H26), C27(H27)
4.d X=CH2 refined with riding coordinates:
 C2(H2A,H2B), C1(H1A,H1B)
4.e Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C31(H31A,H31B,H31C)
4.f Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.14043(8) 0.3035(3) 0.01167(4) 0.0671(4) Uani 1 1 d . . . . .
O2 O 0.10717(7) 0.3076(2) 0.12202(4) 0.0547(4) Uani 1 1 d . . . . .
O3 O -0.03481(7) 0.9186(3) 0.10174(4) 0.0605(4) Uani 1 1 d . . . . .
O4 O 0.06632(8) 0.6555(3) 0.00225(4) 0.0617(4) Uani 1 1 d . . . . .
H4 H 0.089053 0.549168 -0.003433 0.093 Uiso 1 1 calc R U . . .
C5 C 0.09259(8) 0.4590(3) 0.05984(5) 0.0439(4) Uani 1 1 d . . . . .
C6 C 0.13525(9) 0.2953(4) 0.04446(5) 0.0474(4) Uani 1 1 d . . . . .
C7 C 0.03853(9) 0.6123(3) 0.10922(5) 0.0460(4) Uani 1 1 d . . . . .
C8 C 0.25199(8) -0.2259(3) 0.06988(5) 0.0443(4) Uani 1 1 d . . . . .
C9 C 0.05866(9) 0.6335(4) 0.03752(5) 0.0478(4) Uani 1 1 d . . . . .
C10 C 0.08040(8) 0.4604(3) 0.09608(5) 0.0430(4) Uani 1 1 d . . . . .
C11 C 0.17240(9) 0.1143(3) 0.06804(5) 0.0459(4) Uani 1 1 d . . . . .
H11A H 0.141953 0.019643 0.079063 0.055 Uiso 1 1 calc R U . . .
H11B H 0.200707 0.190918 0.087455 0.055 Uiso 1 1 calc R U . . .
C12 C 0.01711(9) 0.7913(4) 0.05039(6) 0.0511(5) Uani 1 1 d . . . . .
H12 H -0.003461 0.904637 0.035043 0.061 Uiso 1 1 calc R U . . .
C13 C 0.00642(9) 0.7791(3) 0.08635(6) 0.0483(4) Uani 1 1 d . . . . .
C14 C 0.21297(9) -0.0421(4) 0.04745(5) 0.0493(5) Uani 1 1 d . . . . .
H14A H 0.184298 -0.118333 0.028148 0.059 Uiso 1 1 calc R U . . .
H14B H 0.242667 0.054128 0.036122 0.059 Uiso 1 1 calc R U . . .
C15 C 0.25581(11) -0.2467(4) 0.10722(6) 0.0612(6) Uani 1 1 d . . . . .
H15 H 0.232928 -0.143290 0.119815 0.073 Uiso 1 1 calc R U . . .
C16 C 0.09095(10) 0.3867(3) 0.15734(5) 0.0499(5) Uani 1 1 d . . . . .
C17 C 0.28736(9) -0.3859(4) 0.05254(5) 0.0516(5) Uani 1 1 d . . . . .
H17 H 0.285730 -0.377634 0.027449 0.062 Uiso 1 1 calc R U . . .
C18 C 0.32770(11) -0.5727(4) 0.10849(7) 0.0612(5) Uani 1 1 d . . . . .
H18 H 0.352900 -0.686876 0.121365 0.073 Uiso 1 1 calc R U . . .
C19 C 0.14913(11) 0.5096(4) 0.17709(6) 0.0608(5) Uani 1 1 d . . . . .
H19 H 0.174004 0.606575 0.164589 0.073 Uiso 0.5 1 calc R U P A 1
H19A H 0.187736 0.424111 0.173266 0.073 Uiso 0.5 1 calc R U P B 2
H19B H 0.151852 0.661867 0.166270 0.073 Uiso 0.5 1 calc R U P B 2
C20 C 0.29301(12) -0.4183(5) 0.12622(6) 0.0693(6) Uani 1 1 d . . . . .
H20 H 0.294493 -0.429044 0.151277 0.083 Uiso 1 1 calc R U . . .
C21 C 0.03212(10) 0.5491(4) 0.14756(6) 0.0533(5) Uani 1 1 d . . . . .
H21A H -0.008471 0.469261 0.149030 0.064 Uiso 1 1 calc R U . . .
H21B H 0.035163 0.684766 0.163160 0.064 Uiso 1 1 calc R U . . .
C22 C 0.32462(10) -0.5559(4) 0.07141(6) 0.0573(5) Uani 1 1 d . . . . .
H22 H 0.347771 -0.659647 0.059026 0.069 Uiso 1 1 calc R U . . .
C23 C -0.06855(11) 1.0953(4) 0.07979(8) 0.0696(7) Uani 1 1 d . . . . .
H23A H -0.092891 1.026379 0.058580 0.104 Uiso 1 1 calc R U . . .
H23B H -0.037826 1.203901 0.072567 0.104 Uiso 1 1 calc R U . . .
H23C H -0.097649 1.174599 0.093453 0.104 Uiso 1 1 calc R U . . .
C24 C 0.07559(13) 0.1741(4) 0.17813(6) 0.0627(6) Uani 1 1 d . . . . .
H24 H 0.047521 0.062353 0.166689 0.075 Uiso 0.5 1 calc R U P C 2
H24A H 0.034241 0.111421 0.166916 0.075 Uiso 0.5 1 calc R U P D 1
H24B H 0.108564 0.057426 0.176253 0.075 Uiso 0.5 1 calc R U P D 1
C25 C 0.14068(16) 0.3086(5) 0.23619(6) 0.0784(8) Uani 1 1 d . . . . .
H25 H 0.170760 0.176764 0.238130 0.094 Uiso 0.5 1 calc R U P E 1
H25A H 0.184241 0.239930 0.239657 0.094 Uiso 0.5 1 calc R U P F 2
C26 C 0.1646(9) 0.478(3) 0.2127(5) 0.079(4) Uani 0.5 1 d . . P G 1
H26 H 0.195528 0.580562 0.224207 0.095 Uiso 0.5 1 calc R U P G 1
C28 C 0.1292(3) 0.3702(11) 0.27456(9) 0.1470(19) Uani 1 1 d . U . . .
C31 C 0.1883(3) 0.4713(11) 0.29731(11) 0.169(2) Uani 1 1 d . U . . .
H31A H 0.226201 0.386510 0.293014 0.254 Uiso 1 1 calc R U . . .
H31B H 0.183523 0.460772 0.322551 0.254 Uiso 1 1 calc R U . . .
H31C H 0.192911 0.631190 0.290855 0.254 Uiso 1 1 calc R U . . .
C2 C 0.0754(5) 0.421(2) 0.2816(3) 0.173(5) Uani 0.55 1 d . U P H 1
H2A H 0.071377 0.521164 0.300812 0.207 Uiso 0.55 1 calc R U P H 1
H2B H 0.038449 0.360095 0.267813 0.207 Uiso 0.55 1 calc R U P H 1
C1 C 0.0932(6) 0.237(2) 0.2954(2) 0.156(5) Uani 0.45 1 d . U P H 2
H1A H 0.106879 0.220452 0.320204 0.187 Uiso 0.45 1 calc R U P H 2
H1B H 0.055333 0.164742 0.284635 0.187 Uiso 0.45 1 calc R U P H 2
C27 C 0.1021(4) 0.1437(10) 0.21318(18) 0.0763(19) Uani 0.5 1 d . . P G 2
H27 H 0.094623 0.001199 0.223585 0.092 Uiso 0.5 1 calc R U P G 2
C4 C 0.0724(3) 0.2176(12) 0.21623(16) 0.0692(15) Uani 0.5 1 d . . P G 1
H4A H 0.060706 0.075699 0.227744 0.083 Uiso 0.5 1 calc R U P G 1
H4B H 0.039123 0.332564 0.218460 0.083 Uiso 0.5 1 calc R U P G 1
C3 C 0.1498(9) 0.540(3) 0.2169(5) 0.071(3) Uani 0.5 1 d . . P G 2
H3A H 0.115306 0.645415 0.221060 0.085 Uiso 0.5 1 calc R U P G 2
H3B H 0.190783 0.608492 0.227408 0.085 Uiso 0.5 1 calc R U P G 2


_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 C6 1.240(2) . ?
O2 C10 1.364(2) . ?
O2 C16 1.474(2) . ?
O3 C13 1.360(2) . ?
O3 C23 1.425(3) . ?
O4 H4 0.8200 . ?
O4 C9 1.350(2) . ?
C5 C6 1.466(3) . ?
C5 C9 1.425(3) . ?
C5 C10 1.407(3) . ?
C6 C11 1.503(3) . ?
C7 C10 1.373(3) . ?
C7 C13 1.389(3) . ?
C7 C21 1.496(3) . ?
C8 C14 1.511(3) . ?
C8 C15 1.385(3) . ?
C8 C17 1.394(3) . ?
C9 C12 1.386(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C14 1.515(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15 0.9300 . ?
C15 C20 1.385(3) . ?
C16 C19 1.500(3) . ?
C16 C21 1.542(3) . ?
C16 C24 1.507(3) . ?
C17 H17 0.9300 . ?
C17 C22 1.377(3) . ?
C18 H18 0.9300 . ?
C18 C20 1.372(3) . ?
C18 C22 1.375(3) . ?
C19 H19 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C26 1.33(2) . ?
C19 C3 1.490(16) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C27 1.352(7) . ?
C24 C4 1.450(7) . ?
C25 H25 0.9800 . ?
C25 H25A 0.9800 . ?
C25 C26 1.45(2) . ?
C25 C28 1.522(4) . ?
C25 C27 1.443(8) . ?
C25 C4 1.594(7) . ?
C25 C3 1.536(18) . ?
C26 H26 0.9300 . ?
C28 C31 1.506(6) . ?
C28 C2 1.221(9) . ?
C28 C1 1.384(10) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C2 H2A 0.9300 . ?
C2 H2B 0.9300 . ?
C1 H1A 0.9300 . ?
C1 H1B 0.9300 . ?
C27 H27 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?

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
C10 O2 C16 107.93(14) . . ?
C13 O3 C23 118.02(18) . . ?
C9 O4 H4 109.5 . . ?
C9 C5 C6 120.26(17) . . ?
C10 C5 C6 125.45(17) . . ?
C10 C5 C9 114.29(17) . . ?
O1 C6 C5 120.13(18) . . ?
O1 C6 C11 119.33(18) . . ?
C5 C6 C11 120.54(16) . . ?
C10 C7 C13 119.79(18) . . ?
C10 C7 C21 109.38(16) . . ?
C13 C7 C21 130.63(18) . . ?
C15 C8 C14 124.29(17) . . ?
C15 C8 C17 116.65(19) . . ?
C17 C8 C14 119.06(17) . . ?
O4 C9 C5 120.96(18) . . ?
O4 C9 C12 116.12(18) . . ?
C12 C9 C5 122.91(18) . . ?
O2 C10 C5 124.19(16) . . ?
O2 C10 C7 112.04(16) . . ?
C7 C10 C5 123.75(17) . . ?
C6 C11 H11A 108.9 . . ?
C6 C11 H11B 108.9 . . ?
C6 C11 C14 113.25(16) . . ?
H11A C11 H11B 107.7 . . ?
C14 C11 H11A 108.9 . . ?
C14 C11 H11B 108.9 . . ?
C9 C12 H12 120.2 . . ?
C9 C12 C13 119.54(18) . . ?
C13 C12 H12 120.2 . . ?
O3 C13 C7 115.33(18) . . ?
O3 C13 C12 124.96(18) . . ?
C12 C13 C7 119.70(18) . . ?
C8 C14 C11 115.59(16) . . ?
C8 C14 H14A 108.4 . . ?
C8 C14 H14B 108.4 . . ?
C11 C14 H14A 108.4 . . ?
C11 C14 H14B 108.4 . . ?
H14A C14 H14B 107.4 . . ?
C8 C15 H15 119.3 . . ?
C8 C15 C20 121.4(2) . . ?
C20 C15 H15 119.3 . . ?
O2 C16 C19 108.08(17) . . ?
O2 C16 C21 104.64(15) . . ?
O2 C16 C24 107.34(16) . . ?
C19 C16 C21 112.71(17) . . ?
C19 C16 C24 110.39(18) . . ?
C24 C16 C21 113.26(18) . . ?
C8 C17 H17 119.0 . . ?
C22 C17 C8 122.04(19) . . ?
C22 C17 H17 119.0 . . ?
C20 C18 H18 120.5 . . ?
C20 C18 C22 119.0(2) . . ?
C22 C18 H18 120.5 . . ?
C16 C19 H19 120.4 . . ?
C16 C19 H19A 108.4 . . ?
C16 C19 H19B 108.4 . . ?
H19A C19 H19B 107.4 . . ?
C26 C19 C16 119.1(9) . . ?
C26 C19 H19 120.4 . . ?
C3 C19 C16 115.7(7) . . ?
C3 C19 H19A 108.4 . . ?
C3 C19 H19B 108.4 . . ?
C15 C20 H20 119.6 . . ?
C18 C20 C15 120.8(2) . . ?
C18 C20 H20 119.6 . . ?
C7 C21 C16 101.32(15) . . ?
C7 C21 H21A 111.5 . . ?
C7 C21 H21B 111.5 . . ?
C16 C21 H21A 111.5 . . ?
C16 C21 H21B 111.5 . . ?
H21A C21 H21B 109.3 . . ?
C17 C22 H22 119.9 . . ?
C18 C22 C17 120.2(2) . . ?
C18 C22 H22 119.9 . . ?
O3 C23 H23A 109.5 . . ?
O3 C23 H23B 109.5 . . ?
O3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C24 H24 119.6 . . ?
C16 C24 H24A 108.8 . . ?
C16 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C27 C24 C16 120.9(4) . . ?
C27 C24 H24 119.6 . . ?
C4 C24 C16 113.8(3) . . ?
C4 C24 H24A 108.8 . . ?
C4 C24 H24B 108.8 . . ?
C26 C25 H25 107.2 . . ?
C26 C25 C28 121.5(7) . . ?
C26 C25 C4 107.6(9) . . ?
C28 C25 H25 107.2 . . ?
C28 C25 H25A 103.7 . . ?
C28 C25 C4 105.3(4) . . ?
C28 C25 C3 106.3(6) . . ?
C27 C25 H25A 103.7 . . ?
C27 C25 C28 124.1(4) . . ?
C27 C25 C3 112.9(8) . . ?
C4 C25 H25 107.2 . . ?
C3 C25 H25A 103.7 . . ?
C19 C26 C25 129.7(15) . . ?
C19 C26 H26 115.2 . . ?
C25 C26 H26 115.2 . . ?
C31 C28 C25 113.0(4) . . ?
C2 C28 C25 122.0(6) . . ?
C2 C28 C31 119.1(7) . . ?
C1 C28 C25 124.5(7) . . ?
C1 C28 C31 111.3(6) . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C2 H2A 120.0 . . ?
C28 C2 H2B 120.0 . . ?
H2A C2 H2B 120.0 . . ?
C28 C1 H1A 120.0 . . ?
C28 C1 H1B 120.0 . . ?
H1A C1 H1B 120.0 . . ?
C24 C27 C25 127.0(5) . . ?
C24 C27 H27 116.5 . . ?
C25 C27 H27 116.5 . . ?
C24 C4 C25 110.4(4) . . ?
C24 C4 H4A 109.6 . . ?
C24 C4 H4B 109.6 . . ?
C25 C4 H4A 109.6 . . ?
C25 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C19 C3 C25 112.3(10) . . ?
C19 C3 H3A 109.2 . . ?
C19 C3 H3B 109.2 . . ?
C25 C3 H3A 109.2 . . ?
C25 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?

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
O1 C6 C11 C14 -0.2(3) . . . . ?
O2 C16 C19 C26 -140.4(6) . . . . ?
O2 C16 C19 C3 -162.4(6) . . . . ?
O2 C16 C21 C7 -20.9(2) . . . . ?
O2 C16 C24 C27 132.4(4) . . . . ?
O2 C16 C24 C4 167.4(3) . . . . ?
O4 C9 C12 C13 179.64(17) . . . . ?
C5 C6 C11 C14 178.96(16) . . . . ?
C5 C9 C12 C13 -1.3(3) . . . . ?
C6 C5 C9 O4 -1.7(3) . . . . ?
C6 C5 C9 C12 179.24(17) . . . . ?
C6 C5 C10 O2 0.1(3) . . . . ?
C6 C5 C10 C7 -177.95(17) . . . . ?
C6 C11 C14 C8 179.36(15) . . . . ?
C8 C15 C20 C18 0.4(4) . . . . ?
C8 C17 C22 C18 0.2(3) . . . . ?
C9 C5 C6 O1 -2.3(3) . . . . ?
C9 C5 C6 C11 178.57(16) . . . . ?
C9 C5 C10 O2 179.34(17) . . . . ?
C9 C5 C10 C7 1.3(3) . . . . ?
C9 C12 C13 O3 -177.63(17) . . . . ?
C9 C12 C13 C7 1.4(3) . . . . ?
C10 O2 C16 C19 -100.47(18) . . . . ?
C10 O2 C16 C21 19.9(2) . . . . ?
C10 O2 C16 C24 140.46(18) . . . . ?
C10 C5 C6 O1 176.96(18) . . . . ?
C10 C5 C6 C11 -2.2(3) . . . . ?
C10 C5 C9 O4 178.99(16) . . . . ?
C10 C5 C9 C12 0.0(3) . . . . ?
C10 C7 C13 O3 178.90(16) . . . . ?
C10 C7 C13 C12 -0.2(3) . . . . ?
C10 C7 C21 C16 15.7(2) . . . . ?
C13 C7 C10 O2 -179.44(16) . . . . ?
C13 C7 C10 C5 -1.2(3) . . . . ?
C13 C7 C21 C16 -169.6(2) . . . . ?
C14 C8 C15 C20 -179.4(2) . . . . ?
C14 C8 C17 C22 179.11(18) . . . . ?
C15 C8 C14 C11 -4.6(3) . . . . ?
C15 C8 C17 C22 -0.3(3) . . . . ?
C16 O2 C10 C5 171.37(17) . . . . ?
C16 O2 C10 C7 -10.4(2) . . . . ?
C16 C19 C26 C25 12.0(14) . . . . ?
C16 C19 C3 C25 54.0(11) . . . . ?
C16 C24 C27 C25 7.1(8) . . . . ?
C16 C24 C4 C25 -61.5(5) . . . . ?
C17 C8 C14 C11 175.99(16) . . . . ?
C17 C8 C15 C20 0.0(3) . . . . ?
C19 C16 C21 C7 96.33(19) . . . . ?
C19 C16 C24 C27 14.8(5) . . . . ?
C19 C16 C24 C4 49.8(4) . . . . ?
C20 C18 C22 C17 0.2(3) . . . . ?
C21 C7 C10 O2 -4.1(2) . . . . ?
C21 C7 C10 C5 174.16(17) . . . . ?
C21 C7 C13 O3 4.7(3) . . . . ?
C21 C7 C13 C12 -174.45(19) . . . . ?
C21 C16 C19 C26 104.4(6) . . . . ?
C21 C16 C19 C3 82.5(7) . . . . ?
C21 C16 C24 C27 -112.6(4) . . . . ?
C21 C16 C24 C4 -77.6(4) . . . . ?
C22 C18 C20 C15 -0.5(4) . . . . ?
C23 O3 C13 C7 179.15(17) . . . . ?
C23 O3 C13 C12 -1.8(3) . . . . ?
C24 C16 C19 C26 -23.3(7) . . . . ?
C24 C16 C19 C3 -45.3(7) . . . . ?
C24 C16 C21 C7 -137.45(18) . . . . ?
C26 C25 C28 C31 -54.9(10) . . . . ?
C26 C25 C28 C2 97.6(13) . . . . ?
C26 C25 C4 C24 43.6(7) . . . . ?
C28 C25 C26 C19 -142.4(9) . . . . ?
C28 C25 C27 C24 131.6(6) . . . . ?
C28 C25 C4 C24 174.5(4) . . . . ?
C28 C25 C3 C19 -169.2(8) . . . . ?
C27 C25 C28 C31 158.3(5) . . . . ?
C27 C25 C28 C1 17.9(11) . . . . ?
C27 C25 C3 C19 -30.0(12) . . . . ?
C4 C25 C26 C19 -21.1(13) . . . . ?
C4 C25 C28 C31 -177.3(5) . . . . ?
C4 C25 C28 C2 -24.7(11) . . . . ?
C3 C25 C28 C31 -68.1(9) . . . . ?
C3 C25 C28 C1 151.4(11) . . . . ?
C3 C25 C27 C24 0.7(10) . . . . ?

_olex2_date_sample_data_collection 2020-05-25
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.393
_oxdiff_exptl_absorpt_empirical_full_min 0.390
####################################################################### 
# 
# 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_zhuangzhy_1014-1
_database_code_depnum_ccdc_archive 'CCDC 2105664'
loop_
_audit_author_name
_audit_author_address
'Ya-Wen Wang'
;Southwest Jiaotong University
China
;
_audit_update_record             
;
2021-08-26 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;
_audit_creation_date             2020-10-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H30 O4'
_chemical_formula_sum            'C26 H30 O4'
_chemical_formula_weight         406.50
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   10.6249(4)
_cell_length_b                   10.6722(5)
_cell_length_c                   11.3614(5)
_cell_angle_alpha                105.317(4)
_cell_angle_beta                 102.940(4)
_cell_angle_gamma                105.980(4)
_cell_volume                     1131.72(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5782
_cell_measurement_temperature    293.60(10)
_cell_measurement_theta_max      69.5590
_cell_measurement_theta_min      6.6370
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.917
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16230
_diffrn_reflns_point_group_measured_fraction_full 0.909
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        66.579
_diffrn_reflns_theta_max         66.579
_diffrn_reflns_theta_min         4.569
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.60(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  17.00   1.00    1.00    --    0.00 -57.00   0.00   53
  2  ω    -19.00  26.00   1.00    1.00    --    0.00 -38.00  90.00   45
  3  ω      1.00  91.00   1.00    1.00    --   54.00 -99.00   0.00   90
  4  ω     68.00 116.00   1.00    2.00    --  108.00-111.00  60.00   48
  5  ω     47.00 105.00   1.00    2.00    --  108.00 -63.00 -60.00   58
  6  ω     37.00 112.00   1.00    2.00    --  108.00-111.00 -60.00   75
  7  ω     41.00 126.00   1.00    2.00    --  108.00 -50.00  90.00   85
  8  ω     60.00 149.00   1.00    1.00    --   80.00  52.00  11.00   89
  9  ω    124.00 158.00   1.00    2.00    --  108.00  63.00 -30.00   34
 10  ω    122.00 149.00   1.00    2.00    --   92.00  75.00 -98.06   27
 11  ω    118.00 164.00   1.00    2.00    --   96.00  75.00-155.27   46
 12  ω     89.00 138.00   1.00    1.00    --   68.00  74.00-108.12   49
 13  ω     87.00 112.00   1.00    2.00    --  108.00  63.00 -30.00   25
 14  ω     86.00 119.00   1.00    2.00    --  108.00  50.00   0.00   33
 15  ω    118.00 144.00   1.00    2.00    --  100.00  76.00  28.63   26
 16  ω    118.00 159.00   1.00    2.00    --   92.00  73.00  54.42   41
 17  ω    124.00 171.00   1.00    2.00    --  108.00 111.00  60.00   47
 18  ω    100.00 128.00   1.00    1.00    --   60.00  76.00 119.59   28
 19  ω     97.00 128.00   1.00    1.00    --   60.00  74.00 168.66   31
 20  ω     86.00 176.00   1.00    2.00    --  108.00  63.00  90.00   90
 21  ω     87.00 117.00   1.00    1.00    --   60.00  67.00  62.32   30
 22  ω     80.00 132.00   1.00    1.00    --   64.00  68.00  82.39   52
 23  ω     87.00 153.00   1.00    2.00    --  108.00  63.00  60.00   66
 24  ω     88.00 116.00   1.00    2.00    --  108.00  63.00   0.00   28
 25  ω     78.00 157.00   1.00    2.00    --  108.00  77.00 -60.00   79
 26  ω     79.00 174.00   1.00    2.00    --  108.00  77.00-180.00   95
 27  ω     78.00 157.00   1.00    2.00    --  108.00  77.00-150.00   79
 28  ω     78.00 145.00   1.00    2.00    --  108.00  77.00   0.00   67
 29  ω     78.00 147.00   1.00    2.00    --  108.00  77.00 -90.00   69
 30  ω     79.00 170.00   1.00    2.00    --  108.00  77.00-120.00   91
 31  ω     78.00 104.00   1.00    2.00    --  108.00  77.00  60.00   26
 32  ω     80.00 108.00   1.00    2.00    --  108.00  77.00  90.00   28
 33  ω     78.00 170.00   1.00    2.00    --  108.00  77.00 150.00   92
 34  ω     79.00 163.00   1.00    2.00    --  108.00  77.00 120.00   84
 35  ω     71.00  97.00   1.00    2.00    --  100.00  76.00  28.63   26
 36  ω     64.00  90.00   1.00    2.00    --   92.00  73.00  54.42   26
 37  ω     41.00  67.00   1.00    1.00    --   64.00  68.00  82.39   26
 38  ω     45.00  84.00   1.00    1.00    --   68.00  45.00  97.59   39
 39  ω     61.00  87.00   1.00    2.00    --   88.00  71.00 155.17   26
 40  ω     51.00  79.00   1.00    1.00    --   72.00  60.00 171.85   28
 41  ω     32.00  60.00   1.00    1.00    --   60.00  76.00 119.59   28
 42  ω     36.00  62.00   1.00    1.00    --   60.00  67.00  62.32   26
 43  ω     41.00  74.00   1.00    1.00    --   64.00  65.00  22.76   33
 44  ω     43.00 116.00   1.00    1.00    --   72.00  76.00 -40.06   73
 45  ω     64.00  94.00   1.00    2.00    --   84.00  54.00 -99.32   30
 46  ω     68.00  94.00   1.00    2.00    --   96.00  75.00-155.27   26
 47  ω     63.00  90.00   1.00    2.00    --   92.00  75.00 -98.06   27
 48  ω     66.00 143.00   1.00    2.00    --   92.00  70.00-171.30   77
 49  ω     57.00 150.00   1.00    2.00    --  108.00 178.00 -30.00   93
 50  ω     40.00  80.00   1.00    1.00    --   68.00  74.00-108.12   40
 51  ω     33.00 117.00   1.00    1.00    --   60.00  71.00-139.72   84
 52  ω     32.00  65.00   1.00    1.00    --   60.00  75.00 -62.56   33
 53  ω     28.00  58.00   1.00    1.00    --   56.00  76.00-117.87   30
 54  ω     20.00  45.00   1.00    1.00    --   52.00  81.00 -68.18   25
 55  ω     29.00  56.00   1.00    1.00    --   56.00  76.00 -38.95   27
 56  ω     19.00  44.00   1.00    1.00    --   52.00  82.00   6.17   25
 57  ω     11.00  36.00   1.00    1.00    --   44.00  83.00  50.74   25
 58  ω     16.00  45.00   1.00    1.00    --   48.00  82.00  70.63   29
 59  ω     25.00  61.00   1.00    1.00    --   54.00  77.00 150.00   36
 60  ω     34.00  60.00   1.00    1.00    --   60.00  74.00 168.66   26
 61  ω      1.00  26.00   1.00    1.00    --   40.00  93.00 145.98   25
 62  ω    -19.00  69.00   1.00    1.00    --    0.00  57.00 150.00   88
 63  ω    -29.00   7.00   1.00    1.00    --   20.00 111.00 -39.03   36
 64  ω      3.00  30.00   1.00    1.00    --   40.00  89.00 -55.31   27
 65  ω     16.00  41.00   1.00    1.00    --   48.00  80.00-144.78   25
 66  ω    -20.00   5.00   1.00    1.00    --   32.00 116.00-136.38   25
 67  ω    -53.00 -21.00   1.00    1.00    --    0.00 -38.00  90.00   32
 68  ω    -64.00 -38.00   1.00    1.00    --    0.00 -57.00   0.00   26
 69  ω      1.00  94.00   1.00    1.00    --   54.00 -99.00-180.00   93
 70  ω     39.00 126.00   1.00    2.00    --  108.00 -91.00  90.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0443660000
_diffrn_orient_matrix_UB_12      0.1552244000
_diffrn_orient_matrix_UB_13      0.0158515000
_diffrn_orient_matrix_UB_21      -0.1380801000
_diffrn_orient_matrix_UB_22      0.0028626000
_diffrn_orient_matrix_UB_23      0.0198481000
_diffrn_orient_matrix_UB_31      0.0656312000
_diffrn_orient_matrix_UB_32      0.0393041000
_diffrn_orient_matrix_UB_33      0.1461993000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.820
_reflns_Friedel_fraction_full    0.819
_reflns_Friedel_fraction_max     0.819
_reflns_number_gt                5727
_reflns_number_total             7278
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.0(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         7278
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0713
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1389P)²+0.0491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2089
_refine_ls_wR_factor_ref         0.2322
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C00L(H00L), C00N(H00N), C00X(H00X), C01F(H01F)
2.b Secondary CH2 refined with riding coordinates:
 C00I(H00A,H00B), C00M(H00F,H00G), C00S(H00H,H00I), C00Y(H00C,H00D), C014(H01A,
 H01B), C015(H01S,H01T), C016(H01U,H01V), C01B(H01X,H01Y), C01E(H01C,H01D),
 C01H(H01E,H01H)
2.c Aromatic/amide H refined with riding coordinates:
 C00D(H00E), C00J(H00J), C00K(H00K), C00O(H00O), C00R(H00R), C00V(H00V),
 C00W(H00W), C012(H012), C013(H013), C017(H017), C018(H018), C01A(H01W),
 C01C(H01Z), C01G(H01G), C01I(H01), C01K(H01K)
2.d Idealised Me refined as rotating group:
 C00Z(H00M,H00P,H00Q), C010(H01P,H01Q,H01R), C01L(H01I,H01J,H01L), C01N(H01M,
 H01N,H01O), C3(H3A,H3B,H3C), C1(H1A,H1B,H1C)
2.e Idealised tetrahedral OH refined as rotating group:
 O007(H007), O009(H009)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
O001 O 0.5816(4) 0.2943(4) 0.5745(4) 0.0705(9) Uani 1 1 d . . . . .
O002 O 0.4367(3) 0.6936(4) 0.3390(3) 0.0631(8) Uani 1 1 d . . . . .
O003 O 0.8284(4) 0.6877(5) 0.6026(4) 0.0887(12) Uani 1 1 d . . . . .
O004 O 0.2202(5) 0.6503(5) 0.6053(5) 0.0958(14) Uani 1 1 d . . . . .
C005 C 0.4959(6) 0.6616(5) 0.6583(5) 0.0698(13) Uani 1 1 d . . . . .
O006 O 0.1927(4) 0.3102(5) 0.3131(5) 0.0919(13) Uani 1 1 d . . . . .
O007 O 0.4386(6) 0.6477(6) 0.7505(4) 0.0961(14) Uani 1 1 d . . . . .
H007 H 0.370160 0.670086 0.739349 0.144 Uiso 1 1 calc GR . . . .
C008 C 0.6969(6) 0.6829(5) 0.5915(5) 0.0662(12) Uani 1 1 d . . . . .
O009 O 0.5794(6) 0.3434(6) 0.1629(4) 0.0986(14) Uani 1 1 d . . . . .
H009 H 0.655332 0.335527 0.181200 0.148 Uiso 1 1 calc GR . . . .
C00A C 1.0233(6) 0.2530(7) 0.6150(7) 0.0786(16) Uani 1 1 d . . . . .
O00B O 0.7963(5) 0.3370(6) 0.3064(5) 0.1016(15) Uani 1 1 d . . . . .
C00C C 0.4923(5) 0.6860(5) 0.4562(4) 0.0568(10) Uani 1 1 d . . . . .
C00D C 0.4988(5) 0.6507(6) 0.1459(5) 0.0637(12) Uani 1 1 d . . . . .
H00E H 0.500816 0.561159 0.121789 0.076 Uiso 1 1 calc R . . . .
C00E C 0.4183(5) 0.6694(5) 0.5420(5) 0.0618(12) Uani 1 1 d . . . . .
C00F C 0.5519(5) 0.7367(6) 0.2855(5) 0.0636(12) Uani 1 1 d . . . . .
C00G C 0.2772(6) 0.6681(6) 0.5246(6) 0.0679(13) Uani 1 1 d . . . . .
C00H C 0.3924(5) 0.2990(5) 0.4368(6) 0.0673(13) Uani 1 1 d . . . . .
C00I C 0.8160(6) 0.2949(7) 0.5040(6) 0.0729(14) Uani 1 1 d . . . . .
H00A H 0.759776 0.208670 0.508399 0.088 Uiso 1 1 calc R . . . .
H00B H 0.828302 0.369539 0.581001 0.088 Uiso 1 1 calc R . . . .
C00J C 1.1031(8) 0.3519(7) 0.7310(8) 0.0932(19) Uani 1 1 d . . . . .
H00J H 1.113651 0.444103 0.741991 0.112 Uiso 1 1 calc R . . . .
C00K C 0.6303(6) 0.6669(6) 0.6812(5) 0.0736(15) Uani 1 1 d . . . . .
H00K H 0.676794 0.659766 0.757454 0.088 Uiso 1 1 calc R . . . .
C00L C 0.2819(6) 0.8122(7) -0.0047(6) 0.0831(15) Uani 1 1 d . . . . .
H00L H 0.273991 0.766993 -0.094542 0.100 Uiso 1 1 calc R . . . .
C00M C 0.4591(6) 0.9106(6) 0.2231(6) 0.0774(13) Uani 1 1 d . . . . .
H00F H 0.480657 1.009071 0.238075 0.093 Uiso 1 1 calc R . . . .
H00G H 0.378550 0.877670 0.248700 0.093 Uiso 1 1 calc R . . . .
C00N C 0.5632(7) 0.1318(7) 0.8244(6) 0.0796(15) Uani 1 1 d . . . . .
H00N H 0.502666 0.126315 0.878006 0.095 Uiso 1 1 calc R . . . .
C00O C 0.4494(6) 0.6956(6) 0.0560(5) 0.0730(13) Uani 1 1 d . . . . .
H00O H 0.426138 0.638439 -0.029058 0.088 Uiso 1 1 calc R . . . .
C00P C 0.5993(5) 0.3187(5) 0.3710(5) 0.0633(12) Uani 1 1 d . . . . .
C00Q C 0.5270(5) 0.3033(5) 0.4584(5) 0.0631(12) Uani 1 1 d . . . . .
C00R C 0.4313(7) 0.1004(7) 0.6017(7) 0.0884(18) Uani 1 1 d . . . . .
H00R H 0.377641 0.039695 0.518825 0.106 Uiso 1 1 calc R . . . .
C00S C 0.6700(6) 0.7078(7) 0.3648(6) 0.0754(15) Uani 1 1 d . . . . .
H00H H 0.679204 0.623013 0.316483 0.090 Uiso 1 1 calc R . . . .
H00I H 0.756931 0.784274 0.391172 0.090 Uiso 1 1 calc R . . . .
C00T C 0.4664(6) 0.2526(6) 0.6276(6) 0.0677(13) Uani 1 1 d . . . . .
C00U C 0.6277(5) 0.6935(6) 0.4774(5) 0.0627(12) Uani 1 1 d . . . . .
C00V C 1.0083(8) 0.1165(8) 0.6046(9) 0.106(2) Uani 1 1 d . . . . .
H00V H 0.953763 0.045157 0.527179 0.128 Uiso 1 1 calc R . . . .
C00W C 1.1517(9) 0.1876(10) 0.8192(10) 0.109(2) Uani 1 1 d . . . . .
H00W H 1.194792 0.165907 0.887835 0.131 Uiso 1 1 calc R . . . .
C00X C 0.4273(6) 0.8311(7) 0.0782(6) 0.0803(15) Uani 1 1 d . . . . .
H00X H 0.494001 0.888561 0.049059 0.096 Uiso 1 1 calc R . . . .
C00Y C 0.3491(6) 0.2867(7) 0.5511(6) 0.0766(15) Uani 1 1 d . . . . .
H00C H 0.260586 0.212609 0.525444 0.092 Uiso 1 1 calc R . . . .
H00D H 0.343769 0.373140 0.600692 0.092 Uiso 1 1 calc R . . . .
C00Z C 0.9068(8) 0.6809(9) 0.7191(7) 0.102(2) Uani 1 1 d . . . . .
H00M H 0.996970 0.684301 0.715060 0.153 Uiso 1 1 calc GR . . . .
H00P H 0.860553 0.595568 0.729517 0.153 Uiso 1 1 calc GR . . . .
H00Q H 0.915671 0.758135 0.790833 0.153 Uiso 1 1 calc GR . . . .
C010 C 0.1684(6) 0.7175(7) 0.0232(7) 0.0872(15) Uani 1 1 d . . . . .
H01P H 0.180427 0.629679 0.012168 0.131 Uiso 1 1 calc GR . . . .
H01Q H 0.080775 0.703564 -0.034896 0.131 Uiso 1 1 calc GR . . . .
H01R H 0.171330 0.758657 0.110288 0.131 Uiso 1 1 calc GR . . . .
C011 C 0.7400(6) 0.3187(6) 0.3884(6) 0.0733(14) Uani 1 1 d . . . . .
C012 C 1.0724(10) 0.0843(9) 0.7066(11) 0.111(3) Uani 1 1 d . . . . .
H012 H 1.061101 -0.007679 0.697716 0.134 Uiso 1 1 calc R . . . .
C013 C -0.1664(8) 0.6757(9) 0.0918(9) 0.103(2) Uani 1 1 d . . . . .
H013 H -0.232470 0.605627 0.018555 0.124 Uiso 1 1 calc R . . . .
C014 C 0.5190(7) 0.3319(6) 0.7691(6) 0.0753(14) Uani 1 1 d . . . . .
H01A H 0.441849 0.322463 0.802526 0.090 Uiso 1 1 calc R . . . .
H01B H 0.563724 0.429713 0.784162 0.090 Uiso 1 1 calc R . . . .
C015 C 0.0621(7) 0.7030(10) 0.4117(8) 0.101(2) Uani 1 1 d . . . . .
H01S H 0.001295 0.614119 0.406981 0.121 Uiso 1 1 calc R . . . .
H01T H 0.073338 0.771891 0.492323 0.121 Uiso 1 1 calc R . . . .
C016 C 0.5820(6) 0.8880(6) 0.3039(6) 0.0777(15) Uani 1 1 d . . . . .
H01U H 0.662808 0.922979 0.279248 0.093 Uiso 1 1 calc R . . . .
H01V H 0.602547 0.940058 0.394226 0.093 Uiso 1 1 calc R . . . .
C017 C 0.3881(6) 0.3264(6) 0.2337(6) 0.0746(14) Uani 1 1 d . . . . .
H017 H 0.341192 0.333744 0.157678 0.089 Uiso 1 1 calc R . . . .
C018 C -0.0392(11) 0.9096(9) 0.2069(11) 0.116(3) Uani 1 1 d . . . . .
H018 H -0.015823 1.002106 0.212428 0.139 Uiso 1 1 calc R . . . .
C019 C -0.0046(6) 0.7417(8) 0.3017(7) 0.0857(18) Uani 1 1 d . . . . .
C01A C -0.1005(7) 0.6414(7) 0.1906(8) 0.0896(19) Uani 1 1 d . . . . .
H01W H -0.121372 0.548202 0.182100 0.107 Uiso 1 1 calc R . . . .
C01B C 0.2014(5) 0.6936(6) 0.4110(6) 0.0719(14) Uani 1 1 d . . . . .
H01X H 0.188300 0.619097 0.333489 0.086 Uiso 1 1 calc R . . . .
H01Y H 0.258633 0.779556 0.407002 0.086 Uiso 1 1 calc R . . . .
C01C C 0.0263(7) 0.8773(8) 0.3085(8) 0.0937(19) Uani 1 1 d . . . . .
H01Z H 0.091506 0.948017 0.381766 0.112 Uiso 1 1 calc R . . . .
C01D C 0.3236(6) 0.3118(6) 0.3252(6) 0.0730(14) Uani 1 1 d . . . . .
C01E C 0.6220(9) 0.2800(7) 0.8413(7) 0.097(2) Uani 1 1 d . . . . .
H01C H 0.701528 0.294765 0.811088 0.116 Uiso 1 1 calc R . . . .
H01D H 0.653993 0.334694 0.932368 0.116 Uiso 1 1 calc R . . . .
C01F C 0.6620(9) 0.0563(9) 0.8645(9) 0.113(2) Uani 1 1 d . . . . .
H01F H 0.604600 -0.039632 0.848369 0.135 Uiso 1 1 calc R . . . .
C01G C 1.1696(9) 0.3219(9) 0.8340(9) 0.106(2) Uani 1 1 d . . . . .
H01G H 1.225190 0.392613 0.911571 0.127 Uiso 1 1 calc R . . . .
C01H C 0.9566(8) 0.2874(10) 0.5032(8) 0.104(2) Uani 1 1 d . . . . .
H01E H 0.945943 0.217102 0.423647 0.125 Uiso 1 1 calc R . . . .
H01H H 1.016066 0.376039 0.506008 0.125 Uiso 1 1 calc R . . . .
C01I C -0.1365(9) 0.8095(10) 0.0995(9) 0.107(2) Uani 1 1 d . . . . .
H01 H -0.181605 0.832449 0.032783 0.128 Uiso 1 1 calc R . . . .
C01J C 0.5226(7) 0.3299(6) 0.2560(5) 0.0735(14) Uani 1 1 d . . . . .
C01K C 0.4713(9) 0.0470(7) 0.6883(8) 0.105(2) Uani 1 1 d . . . . .
H01K H 0.441059 -0.049334 0.664103 0.126 Uiso 1 1 calc R . . . .
C01L C 0.1128(8) 0.3150(10) 0.1981(9) 0.110(2) Uani 1 1 d . . . . .
H01I H 0.097312 0.233421 0.127457 0.165 Uiso 1 1 calc GR . . . .
H01J H 0.161209 0.396239 0.182614 0.165 Uiso 1 1 calc GR . . . .
H01L H 0.025716 0.318699 0.205904 0.165 Uiso 1 1 calc GR . . . .
C01N C 0.7590(12) 0.0498(12) 0.7847(13) 0.163(5) Uani 1 1 d . . . . .
H01M H 0.811467 -0.005680 0.806670 0.244 Uiso 1 1 calc GR . . . .
H01N H 0.820762 0.142122 0.802346 0.244 Uiso 1 1 calc GR . . . .
H01O H 0.706069 0.009043 0.694863 0.244 Uiso 1 1 calc GR . . . .
C3 C 0.7362(13) 0.1205(11) 1.0030(11) 0.160(5) Uani 1 1 d . . . . .
H3A H 0.672443 0.102345 1.049749 0.240 Uiso 1 1 calc GR . . . .
H3B H 0.778529 0.219036 1.024842 0.240 Uiso 1 1 calc GR . . . .
H3C H 0.806163 0.082182 1.025131 0.240 Uiso 1 1 calc GR . . . .
C1 C 0.2641(10) 0.9510(10) 0.0048(11) 0.131(3) Uani 1 1 d . . . . .
H1A H 0.346694 1.014950 0.003079 0.197 Uiso 1 1 calc GR . . . .
H1B H 0.247070 0.987783 0.084007 0.197 Uiso 1 1 calc GR . . . .
H1C H 0.187399 0.937653 -0.066533 0.197 Uiso 1 1 calc GR . . . .


_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
O001 C00Q 1.356(7) . ?
O001 C00T 1.494(6) . ?
O002 C00C 1.364(5) . ?
O002 C00F 1.500(6) . ?
O003 C008 1.360(7) . ?
O003 C00Z 1.429(7) . ?
O004 C00G 1.234(7) . ?
C005 O007 1.344(7) . ?
C005 C00E 1.429(7) . ?
C005 C00K 1.375(9) . ?
O006 C01D 1.361(7) . ?
O006 C01L 1.412(9) . ?
O007 H007 0.8200 . ?
C008 C00K 1.384(8) . ?
C008 C00U 1.389(7) . ?
O009 H009 0.8200 . ?
O009 C01J 1.350(7) . ?
C00A C00J 1.357(10) . ?
C00A C00V 1.391(11) . ?
C00A C01H 1.495(10) . ?
O00B C011 1.243(7) . ?
C00C C00E 1.399(7) . ?
C00C C00U 1.380(7) . ?
C00D H00E 0.9300 . ?
C00D C00F 1.491(8) . ?
C00D C00O 1.306(7) . ?
C00E C00G 1.463(8) . ?
C00F C00S 1.528(8) . ?
C00F C016 1.503(8) . ?
C00G C01B 1.493(8) . ?
C00H C00Q 1.381(7) . ?
C00H C00Y 1.496(8) . ?
C00H C01D 1.375(8) . ?
C00I H00A 0.9700 . ?
C00I H00B 0.9700 . ?
C00I C011 1.503(9) . ?
C00I C01H 1.519(8) . ?
C00J H00J 0.9300 . ?
C00J C01G 1.387(10) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9800 . ?
C00L C00X 1.546(8) . ?
C00L C010 1.498(8) . ?
C00L C1 1.523(10) . ?
C00M H00F 0.9700 . ?
C00M H00G 0.9700 . ?
C00M C00X 1.548(8) . ?
C00M C016 1.536(8) . ?
C00N H00N 0.9800 . ?
C00N C01E 1.474(9) . ?
C00N C01F 1.550(10) . ?
C00N C01K 1.504(10) . ?
C00O H00O 0.9300 . ?
C00O C00X 1.494(9) . ?
C00P C00Q 1.401(7) . ?
C00P C011 1.464(8) . ?
C00P C01J 1.429(8) . ?
C00R H00R 0.9300 . ?
C00R C00T 1.492(9) . ?
C00R C01K 1.310(10) . ?
C00S H00H 0.9700 . ?
C00S H00I 0.9700 . ?
C00S C00U 1.478(8) . ?
C00T C00Y 1.540(8) . ?
C00T C014 1.494(8) . ?
C00V H00V 0.9300 . ?
C00V C012 1.382(12) . ?
C00W H00W 0.9300 . ?
C00W C012 1.350(13) . ?
C00W C01G 1.352(11) . ?
C00X H00X 0.9800 . ?
C00Y H00C 0.9700 . ?
C00Y H00D 0.9700 . ?
C00Z H00M 0.9600 . ?
C00Z H00P 0.9600 . ?
C00Z H00Q 0.9600 . ?
C010 H01P 0.9600 . ?
C010 H01Q 0.9600 . ?
C010 H01R 0.9600 . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C013 C01A 1.376(11) . ?
C013 C01I 1.349(12) . ?
C014 H01A 0.9700 . ?
C014 H01B 0.9700 . ?
C014 C01E 1.532(10) . ?
C015 H01S 0.9700 . ?
C015 H01T 0.9700 . ?
C015 C019 1.507(10) . ?
C015 C01B 1.513(7) . ?
C016 H01U 0.9700 . ?
C016 H01V 0.9700 . ?
C017 H017 0.9300 . ?
C017 C01D 1.387(9) . ?
C017 C01J 1.382(9) . ?
C018 H018 0.9300 . ?
C018 C01C 1.385(12) . ?
C018 C01I 1.356(13) . ?
C019 C01A 1.373(10) . ?
C019 C01C 1.370(10) . ?
C01A H01W 0.9300 . ?
C01B H01X 0.9700 . ?
C01B H01Y 0.9700 . ?
C01C H01Z 0.9300 . ?
C01E H01C 0.9700 . ?
C01E H01D 0.9700 . ?
C01F H01F 0.9800 . ?
C01F C01N 1.521(13) . ?
C01F C3 1.465(13) . ?
C01G H01G 0.9300 . ?
C01H H01E 0.9700 . ?
C01H H01H 0.9700 . ?
C01I H01 0.9300 . ?
C01K H01K 0.9300 . ?
C01L H01I 0.9600 . ?
C01L H01J 0.9600 . ?
C01L H01L 0.9600 . ?
C01N H01M 0.9600 . ?
C01N H01N 0.9600 . ?
C01N H01O 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 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
C00Q O001 C00T 107.8(4) . . ?
C00C O002 C00F 107.9(3) . . ?
C008 O003 C00Z 117.3(5) . . ?
O007 C005 C00E 120.5(5) . . ?
O007 C005 C00K 117.1(5) . . ?
C00K C005 C00E 122.3(5) . . ?
C01D O006 C01L 119.2(6) . . ?
C005 O007 H007 109.5 . . ?
O003 C008 C00K 125.8(5) . . ?
O003 C008 C00U 114.3(5) . . ?
C00K C008 C00U 119.9(5) . . ?
C01J O009 H009 109.5 . . ?
C00J C00A C00V 116.1(7) . . ?
C00J C00A C01H 122.5(7) . . ?
C00V C00A C01H 121.3(7) . . ?
O002 C00C C00E 123.3(4) . . ?
O002 C00C C00U 111.8(4) . . ?
C00U C00C C00E 124.9(5) . . ?
C00F C00D H00E 118.6 . . ?
C00O C00D H00E 118.6 . . ?
C00O C00D C00F 122.9(5) . . ?
C005 C00E C00G 120.0(5) . . ?
C00C C00E C005 114.0(5) . . ?
C00C C00E C00G 125.9(5) . . ?
O002 C00F C00S 104.0(4) . . ?
O002 C00F C016 106.6(4) . . ?
C00D C00F O002 106.5(4) . . ?
C00D C00F C00S 114.3(5) . . ?
C00D C00F C016 110.8(5) . . ?
C016 C00F C00S 113.9(5) . . ?
O004 C00G C00E 120.8(6) . . ?
O004 C00G C01B 118.7(5) . . ?
C00E C00G C01B 120.5(4) . . ?
C00Q C00H C00Y 109.3(5) . . ?
C01D C00H C00Q 119.7(5) . . ?
C01D C00H C00Y 130.9(5) . . ?
H00A C00I H00B 107.7 . . ?
C011 C00I H00A 108.8 . . ?
C011 C00I H00B 108.8 . . ?
C011 C00I C01H 113.9(5) . . ?
C01H C00I H00A 108.8 . . ?
C01H C00I H00B 108.8 . . ?
C00A C00J H00J 118.4 . . ?
C00A C00J C01G 123.1(7) . . ?
C01G C00J H00J 118.4 . . ?
C005 C00K C008 120.5(5) . . ?
C005 C00K H00K 119.8 . . ?
C008 C00K H00K 119.8 . . ?
C00X C00L H00L 106.6 . . ?
C010 C00L H00L 106.6 . . ?
C010 C00L C00X 112.7(5) . . ?
C010 C00L C1 111.8(6) . . ?
C1 C00L H00L 106.6 . . ?
C1 C00L C00X 112.0(6) . . ?
H00F C00M H00G 108.2 . . ?
C00X C00M H00F 109.7 . . ?
C00X C00M H00G 109.7 . . ?
C016 C00M H00F 109.7 . . ?
C016 C00M H00G 109.7 . . ?
C016 C00M C00X 110.0(5) . . ?
C01E C00N H00N 106.0 . . ?
C01E C00N C01F 119.0(6) . . ?
C01E C00N C01K 111.3(5) . . ?
C01F C00N H00N 106.0 . . ?
C01K C00N H00N 106.0 . . ?
C01K C00N C01F 107.8(6) . . ?
C00D C00O H00O 117.3 . . ?
C00D C00O C00X 125.4(5) . . ?
C00X C00O H00O 117.3 . . ?
C00Q C00P C011 125.0(5) . . ?
C00Q C00P C01J 114.7(5) . . ?
C01J C00P C011 120.3(5) . . ?
O001 C00Q C00H 112.5(5) . . ?
O001 C00Q C00P 124.1(5) . . ?
C00H C00Q C00P 123.4(5) . . ?
C00T C00R H00R 117.9 . . ?
C01K C00R H00R 117.9 . . ?
C01K C00R C00T 124.1(6) . . ?
C00F C00S H00H 111.1 . . ?
C00F C00S H00I 111.1 . . ?
H00H C00S H00I 109.0 . . ?
C00U C00S C00F 103.4(5) . . ?
C00U C00S H00H 111.1 . . ?
C00U C00S H00I 111.1 . . ?
O001 C00T C00Y 104.6(4) . . ?
C00R C00T O001 105.7(5) . . ?
C00R C00T C00Y 112.7(5) . . ?
C00R C00T C014 110.8(5) . . ?
C014 C00T O001 107.8(4) . . ?
C014 C00T C00Y 114.5(5) . . ?
C008 C00U C00S 131.9(5) . . ?
C00C C00U C008 118.4(5) . . ?
C00C C00U C00S 109.6(5) . . ?
C00A C00V H00V 119.2 . . ?
C012 C00V C00A 121.7(8) . . ?
C012 C00V H00V 119.2 . . ?
C012 C00W H00W 119.4 . . ?
C012 C00W C01G 121.2(9) . . ?
C01G C00W H00W 119.4 . . ?
C00L C00X C00M 112.7(5) . . ?
C00L C00X H00X 106.7 . . ?
C00M C00X H00X 106.7 . . ?
C00O C00X C00L 111.5(5) . . ?
C00O C00X C00M 112.0(4) . . ?
C00O C00X H00X 106.7 . . ?
C00H C00Y C00T 102.2(5) . . ?
C00H C00Y H00C 111.3 . . ?
C00H C00Y H00D 111.3 . . ?
C00T C00Y H00C 111.3 . . ?
C00T C00Y H00D 111.3 . . ?
H00C C00Y H00D 109.2 . . ?
O003 C00Z H00M 109.5 . . ?
O003 C00Z H00P 109.5 . . ?
O003 C00Z H00Q 109.5 . . ?
H00M C00Z H00P 109.5 . . ?
H00M C00Z H00Q 109.5 . . ?
H00P C00Z H00Q 109.5 . . ?
C00L C010 H01P 109.5 . . ?
C00L C010 H01Q 109.5 . . ?
C00L C010 H01R 109.5 . . ?
H01P C010 H01Q 109.5 . . ?
H01P C010 H01R 109.5 . . ?
H01Q C010 H01R 109.5 . . ?
O00B C011 C00I 119.8(5) . . ?
O00B C011 C00P 119.9(6) . . ?
C00P C011 C00I 120.3(5) . . ?
C00V C012 H012 120.3 . . ?
C00W C012 C00V 119.4(8) . . ?
C00W C012 H012 120.3 . . ?
C01A C013 H013 119.5 . . ?
C01I C013 H013 119.5 . . ?
C01I C013 C01A 121.0(8) . . ?
C00T C014 H01A 109.3 . . ?
C00T C014 H01B 109.3 . . ?
C00T C014 C01E 111.7(5) . . ?
H01A C014 H01B 107.9 . . ?
C01E C014 H01A 109.3 . . ?
C01E C014 H01B 109.3 . . ?
H01S C015 H01T 107.8 . . ?
C019 C015 H01S 109.0 . . ?
C019 C015 H01T 109.0 . . ?
C019 C015 C01B 112.9(5) . . ?
C01B C015 H01S 109.0 . . ?
C01B C015 H01T 109.0 . . ?
C00F C016 C00M 111.4(4) . . ?
C00F C016 H01U 109.3 . . ?
C00F C016 H01V 109.3 . . ?
C00M C016 H01U 109.3 . . ?
C00M C016 H01V 109.3 . . ?
H01U C016 H01V 108.0 . . ?
C01D C017 H017 120.2 . . ?
C01J C017 H017 120.2 . . ?
C01J C017 C01D 119.6(6) . . ?
C01C C018 H018 119.3 . . ?
C01I C018 H018 119.3 . . ?
C01I C018 C01C 121.5(8) . . ?
C01A C019 C015 120.9(7) . . ?
C01C C019 C015 121.7(7) . . ?
C01C C019 C01A 117.4(7) . . ?
C013 C01A H01W 119.3 . . ?
C019 C01A C013 121.4(7) . . ?
C019 C01A H01W 119.3 . . ?
C00G C01B C015 114.9(5) . . ?
C00G C01B H01X 108.5 . . ?
C00G C01B H01Y 108.5 . . ?
C015 C01B H01X 108.5 . . ?
C015 C01B H01Y 108.5 . . ?
H01X C01B H01Y 107.5 . . ?
C018 C01C H01Z 119.8 . . ?
C019 C01C C018 120.4(7) . . ?
C019 C01C H01Z 119.8 . . ?
O006 C01D C00H 116.0(6) . . ?
O006 C01D C017 123.8(6) . . ?
C00H C01D C017 120.2(5) . . ?
C00N C01E C014 113.3(6) . . ?
C00N C01E H01C 108.9 . . ?
C00N C01E H01D 108.9 . . ?
C014 C01E H01C 108.9 . . ?
C014 C01E H01D 108.9 . . ?
H01C C01E H01D 107.7 . . ?
C00N C01F H01F 107.3 . . ?
C01N C01F C00N 112.4(8) . . ?
C01N C01F H01F 107.3 . . ?
C3 C01F C00N 109.8(7) . . ?
C3 C01F H01F 107.3 . . ?
C3 C01F C01N 112.4(10) . . ?
C00J C01G H01G 120.7 . . ?
C00W C01G C00J 118.5(8) . . ?
C00W C01G H01G 120.7 . . ?
C00A C01H C00I 111.8(5) . . ?
C00A C01H H01E 109.3 . . ?
C00A C01H H01H 109.3 . . ?
C00I C01H H01E 109.3 . . ?
C00I C01H H01H 109.3 . . ?
H01E C01H H01H 107.9 . . ?
C013 C01I C018 118.4(9) . . ?
C013 C01I H01 120.8 . . ?
C018 C01I H01 120.8 . . ?
O009 C01J C00P 120.8(5) . . ?
O009 C01J C017 116.8(6) . . ?
C017 C01J C00P 122.4(5) . . ?
C00N C01K H01K 118.0 . . ?
C00R C01K C00N 124.1(6) . . ?
C00R C01K H01K 118.0 . . ?
O006 C01L H01I 109.5 . . ?
O006 C01L H01J 109.5 . . ?
O006 C01L H01L 109.5 . . ?
H01I C01L H01J 109.5 . . ?
H01I C01L H01L 109.5 . . ?
H01J C01L H01L 109.5 . . ?
C01F C01N H01M 109.5 . . ?
C01F C01N H01N 109.5 . . ?
C01F C01N H01O 109.5 . . ?
H01M C01N H01N 109.5 . . ?
H01M C01N H01O 109.5 . . ?
H01N C01N H01O 109.5 . . ?
C01F C3 H3A 109.5 . . ?
C01F C3 H3B 109.5 . . ?
C01F C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C00L C1 H1A 109.5 . . ?
C00L C1 H1B 109.5 . . ?
C00L C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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
O001 C00T C00Y C00H 17.8(6) . . . . ?
O001 C00T C014 C01E -71.3(6) . . . . ?
O002 C00C C00E C005 179.0(4) . . . . ?
O002 C00C C00E C00G -4.8(8) . . . . ?
O002 C00C C00U C008 -178.1(4) . . . . ?
O002 C00C C00U C00S 0.1(6) . . . . ?
O002 C00F C00S C00U -16.6(6) . . . . ?
O002 C00F C016 C00M -65.2(6) . . . . ?
O003 C008 C00K C005 -179.1(5) . . . . ?
O003 C008 C00U C00C 178.4(5) . . . . ?
O003 C008 C00U C00S 0.6(9) . . . . ?
O004 C00G C01B C015 3.4(9) . . . . ?
C005 C00E C00G O004 -5.2(8) . . . . ?
C005 C00E C00G C01B 172.5(5) . . . . ?
O007 C005 C00E C00C 179.0(5) . . . . ?
O007 C005 C00E C00G 2.5(8) . . . . ?
O007 C005 C00K C008 -179.2(5) . . . . ?
C00A C00J C01G C00W -1.5(12) . . . . ?
C00A C00V C012 C00W 0.0(12) . . . . ?
C00C O002 C00F C00D 138.6(4) . . . . ?
C00C O002 C00F C00S 17.5(5) . . . . ?
C00C O002 C00F C016 -103.1(4) . . . . ?
C00C C00E C00G O004 178.8(5) . . . . ?
C00C C00E C00G C01B -3.6(8) . . . . ?
C00D C00F C00S C00U -132.3(5) . . . . ?
C00D C00F C016 C00M 50.2(6) . . . . ?
C00D C00O C00X C00L -131.9(6) . . . . ?
C00D C00O C00X C00M -4.6(8) . . . . ?
C00E C005 C00K C008 1.2(8) . . . . ?
C00E C00C C00U C008 0.5(8) . . . . ?
C00E C00C C00U C00S 178.7(5) . . . . ?
C00E C00G C01B C015 -174.4(6) . . . . ?
C00F O002 C00C C00E 169.9(4) . . . . ?
C00F O002 C00C C00U -11.5(6) . . . . ?
C00F C00D C00O C00X -5.6(8) . . . . ?
C00F C00S C00U C008 -171.3(6) . . . . ?
C00F C00S C00U C00C 10.8(6) . . . . ?
C00J C00A C00V C012 -0.6(10) . . . . ?
C00J C00A C01H C00I -87.7(9) . . . . ?
C00K C005 C00E C00C -1.4(7) . . . . ?
C00K C005 C00E C00G -177.9(5) . . . . ?
C00K C008 C00U C00C -0.7(8) . . . . ?
C00K C008 C00U C00S -178.5(6) . . . . ?
C00O C00D C00F O002 97.8(6) . . . . ?
C00O C00D C00F C00S -148.0(5) . . . . ?
C00O C00D C00F C016 -17.7(7) . . . . ?
C00Q O001 C00T C00R 100.6(5) . . . . ?
C00Q O001 C00T C00Y -18.6(6) . . . . ?
C00Q O001 C00T C014 -140.9(4) . . . . ?
C00Q C00H C00Y C00T -11.8(6) . . . . ?
C00Q C00H C01D O006 -178.3(5) . . . . ?
C00Q C00H C01D C017 1.2(8) . . . . ?
C00Q C00P C011 O00B -178.0(6) . . . . ?
C00Q C00P C011 C00I 2.8(8) . . . . ?
C00Q C00P C01J O009 -179.1(5) . . . . ?
C00Q C00P C01J C017 0.3(8) . . . . ?
C00R C00T C00Y C00H -96.5(6) . . . . ?
C00R C00T C014 C01E 43.9(7) . . . . ?
C00S C00F C016 C00M -179.3(5) . . . . ?
C00T O001 C00Q C00H 11.8(6) . . . . ?
C00T O001 C00Q C00P -169.7(5) . . . . ?
C00T C00R C01K C00N -2.7(12) . . . . ?
C00T C014 C01E C00N -59.1(7) . . . . ?
C00U C008 C00K C005 -0.1(8) . . . . ?
C00U C00C C00E C005 0.5(7) . . . . ?
C00U C00C C00E C00G 176.8(5) . . . . ?
C00V C00A C00J C01G 1.4(10) . . . . ?
C00V C00A C01H C00I 93.4(8) . . . . ?
C00X C00M C016 C00F -60.4(6) . . . . ?
C00Y C00H C00Q O001 0.5(6) . . . . ?
C00Y C00H C00Q C00P -178.1(5) . . . . ?
C00Y C00H C01D O006 -1.6(9) . . . . ?
C00Y C00H C01D C017 177.8(6) . . . . ?
C00Y C00T C014 C01E 172.8(5) . . . . ?
C00Z O003 C008 C00K -2.5(9) . . . . ?
C00Z O003 C008 C00U 178.5(5) . . . . ?
C010 C00L C00X C00M -67.1(7) . . . . ?
C010 C00L C00X C00O 59.8(7) . . . . ?
C011 C00I C01H C00A -175.7(6) . . . . ?
C011 C00P C00Q O001 4.0(8) . . . . ?
C011 C00P C00Q C00H -177.7(5) . . . . ?
C011 C00P C01J O009 -1.3(8) . . . . ?
C011 C00P C01J C017 178.1(5) . . . . ?
C012 C00W C01G C00J 0.8(13) . . . . ?
C014 C00T C00Y C00H 135.6(5) . . . . ?
C015 C019 C01A C013 177.2(6) . . . . ?
C015 C019 C01C C018 -178.5(6) . . . . ?
C016 C00F C00S C00U 99.0(5) . . . . ?
C016 C00M C00X C00L 162.9(5) . . . . ?
C016 C00M C00X C00O 36.2(6) . . . . ?
C019 C015 C01B C00G 174.8(6) . . . . ?
C01A C013 C01I C018 0.4(12) . . . . ?
C01A C019 C01C C018 0.7(9) . . . . ?
C01B C015 C019 C01A 96.5(8) . . . . ?
C01B C015 C019 C01C -84.2(8) . . . . ?
C01C C018 C01I C013 -1.7(13) . . . . ?
C01C C019 C01A C013 -2.1(9) . . . . ?
C01D C00H C00Q O001 177.8(4) . . . . ?
C01D C00H C00Q C00P -0.7(8) . . . . ?
C01D C00H C00Y C00T 171.2(6) . . . . ?
C01D C017 C01J O009 179.6(5) . . . . ?
C01D C017 C01J C00P 0.2(8) . . . . ?
C01E C00N C01F C01N -63.7(10) . . . . ?
C01E C00N C01F C3 62.3(10) . . . . ?
C01E C00N C01K C00R -10.2(11) . . . . ?
C01F C00N C01E C014 166.0(6) . . . . ?
C01F C00N C01K C00R -142.3(8) . . . . ?
C01G C00W C012 C00V -0.1(13) . . . . ?
C01H C00A C00J C01G -177.6(7) . . . . ?
C01H C00A C00V C012 178.3(6) . . . . ?
C01H C00I C011 O00B -3.5(9) . . . . ?
C01H C00I C011 C00P 175.7(6) . . . . ?
C01I C013 C01A C019 1.5(11) . . . . ?
C01I C018 C01C C019 1.1(12) . . . . ?
C01J C00P C00Q O001 -178.3(5) . . . . ?
C01J C00P C00Q C00H 0.0(7) . . . . ?
C01J C00P C011 O00B 4.4(8) . . . . ?
C01J C00P C011 C00I -174.8(5) . . . . ?
C01J C017 C01D O006 178.5(5) . . . . ?
C01J C017 C01D C00H -0.9(9) . . . . ?
C01K C00N C01E C014 39.8(8) . . . . ?
C01K C00N C01F C01N 64.2(9) . . . . ?
C01K C00N C01F C3 -169.8(8) . . . . ?
C01K C00R C00T O001 101.4(8) . . . . ?
C01K C00R C00T C00Y -144.9(7) . . . . ?
C01K C00R C00T C014 -15.1(9) . . . . ?
C01L O006 C01D C00H -176.5(6) . . . . ?
C01L O006 C01D C017 4.0(9) . . . . ?
C1 C00L C00X C00M 59.9(7) . . . . ?
C1 C00L C00X C00O -173.2(6) . . . . ?

_olex2_date_sample_data_collection 2020-10-14
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.819
_oxdiff_exptl_absorpt_empirical_full_min 0.343
