# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2203805'
loop_
_audit_author_name
_audit_author_address
'wenchao tu'
;South China University of Technology
China
;
_audit_update_record             
;
2022-08-27 deposited with the CCDC.	2023-05-05 downloaded from the CCDC.
;
_audit_creation_date             2022-07-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H28 O4, C H4 O'
_chemical_formula_sum            'C21 H32 O5'
_chemical_formula_weight         364.46
_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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.1031(15)
_cell_length_b                   7.3158(10)
_cell_length_c                   12.1458(17)
_cell_angle_alpha                90
_cell_angle_beta                 101.385(6)
_cell_angle_gamma                90
_cell_volume                     967.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9377
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      68.66
_cell_measurement_theta_min      3.71
_shelx_estimated_absorpt_T_max   0.907
_shelx_estimated_absorpt_T_min   0.848
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1822 before and 0.0816 after correction.
The Ratio of minimum to maximum transmission is 0.6055.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7043
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.657
_diffrn_reflns_theta_min         4.061
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.787
_reflns_Friedel_fraction_full    0.925
_reflns_Friedel_fraction_max     0.915
_reflns_number_gt                3184
_reflns_number_total             3390
_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       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 1320 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3390
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.033
_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)+(0.0475P)²+0.1624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1013
_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:
 C6(H6), C11(H11), C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C19(H19A,H19B,H19C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.80161(15) 0.2741(3) 0.11415(16) 0.0315(4) Uani 1 1 d . . . . .
O2 O 0.98097(17) 0.2181(3) 0.22800(19) 0.0403(5) Uani 1 1 d . . . . .
O3 O 0.90593(15) 0.4497(3) 0.38040(15) 0.0305(4) Uani 1 1 d . . . . .
H3 H 0.8942 0.5431 0.4171 0.046 Uiso 1 1 calc R U . . .
O4 O 0.60978(15) 0.7941(3) 0.17566(16) 0.0316(4) Uani 1 1 d . . . . .
C1 C 0.3924(2) 0.3109(4) 0.2087(2) 0.0321(6) Uani 1 1 d . . . . .
C2 C 0.3606(2) 0.4273(4) 0.3050(2) 0.0350(6) Uani 1 1 d . . . . .
H2A H 0.3358 0.5507 0.2755 0.042 Uiso 1 1 calc R U . . .
H2B H 0.2890 0.3716 0.3295 0.042 Uiso 1 1 calc R U . . .
C3 C 0.4644(2) 0.4475(4) 0.4072(2) 0.0357(6) Uani 1 1 d . . . . .
H3A H 0.4840 0.3260 0.4421 0.043 Uiso 1 1 calc R U . . .
H3B H 0.4366 0.5272 0.4632 0.043 Uiso 1 1 calc R U . . .
C4 C 0.5811(2) 0.5295(4) 0.3765(2) 0.0304(6) Uani 1 1 d . . . . .
H4A H 0.5642 0.6556 0.3482 0.036 Uiso 1 1 calc R U . . .
H4B H 0.6473 0.5347 0.4442 0.036 Uiso 1 1 calc R U . . .
C5 C 0.6231(2) 0.4122(4) 0.2860(2) 0.0261(5) Uani 1 1 d . . . . .
C6 C 0.5146(2) 0.3873(4) 0.1849(2) 0.0277(6) Uani 1 1 d . . . . .
H6 H 0.4942 0.5139 0.1561 0.033 Uiso 1 1 calc R U . . .
C7 C 0.3924(3) 0.1075(4) 0.2383(3) 0.0388(7) Uani 1 1 d . . . . .
H7A H 0.4387 0.0890 0.3150 0.058 Uiso 1 1 calc R U . . .
H7B H 0.4310 0.0376 0.1857 0.058 Uiso 1 1 calc R U . . .
H7C H 0.3077 0.0657 0.2333 0.058 Uiso 1 1 calc R U . . .
C8 C 0.2927(2) 0.3410(5) 0.1037(3) 0.0399(7) Uani 1 1 d . . . . .
H8A H 0.2122 0.3110 0.1205 0.060 Uiso 1 1 calc R U . . .
H8B H 0.3087 0.2622 0.0430 0.060 Uiso 1 1 calc R U . . .
H8C H 0.2933 0.4692 0.0804 0.060 Uiso 1 1 calc R U . . .
C9 C 0.6748(2) 0.2300(4) 0.3378(2) 0.0309(6) Uani 1 1 d . . . . .
H9A H 0.7484 0.2532 0.3954 0.046 Uiso 1 1 calc R U . . .
H9B H 0.6963 0.1518 0.2791 0.046 Uiso 1 1 calc R U . . .
H9C H 0.6128 0.1687 0.3720 0.046 Uiso 1 1 calc R U . . .
C10 C 0.5748(2) 0.2960(4) 0.0951(2) 0.0316(6) Uani 1 1 d . . . . .
H10A H 0.5878 0.1637 0.1100 0.038 Uiso 1 1 calc R U . . .
H10B H 0.5244 0.3130 0.0189 0.038 Uiso 1 1 calc R U . . .
C11 C 0.6972(2) 0.3983(4) 0.1085(2) 0.0282(5) Uani 1 1 d . . . . .
H11 H 0.6945 0.4872 0.0455 0.034 Uiso 1 1 calc R U . . .
C12 C 0.7185(2) 0.5022(3) 0.2239(2) 0.0254(5) Uani 1 1 d . . . . .
C13 C 0.7045(2) 0.7078(4) 0.1952(2) 0.0263(5) Uani 1 1 d . . . . .
C14 C 0.8276(2) 0.7769(4) 0.1904(2) 0.0290(5) Uani 1 1 d . . . . .
H14 H 0.8434 0.8961 0.1657 0.035 Uiso 1 1 calc R U . . .
C15 C 0.9139(2) 0.6526(4) 0.2248(2) 0.0275(5) Uani 1 1 d . . . . .
C16 C 0.8589(2) 0.4793(4) 0.2659(2) 0.0268(5) Uani 1 1 d . . . . .
C17 C 0.8904(2) 0.3104(4) 0.2034(2) 0.0296(6) Uani 1 1 d . . . . .
C18 C 1.0514(2) 0.6718(4) 0.2328(2) 0.0318(6) Uani 1 1 d . . . . .
H18 H 1.0902 0.5485 0.2477 0.038 Uiso 1 1 calc R U . . .
C19 C 1.0787(3) 0.7450(5) 0.1220(3) 0.0467(8) Uani 1 1 d . . . . .
H19A H 1.0450 0.6609 0.0608 0.070 Uiso 1 1 calc R U . . .
H19B H 1.1678 0.7552 0.1280 0.070 Uiso 1 1 calc R U . . .
H19C H 1.0409 0.8657 0.1063 0.070 Uiso 1 1 calc R U . . .
C20 C 1.1065(2) 0.7997(4) 0.3293(3) 0.0368(6) Uani 1 1 d . . . . .
H20A H 1.0771 0.9245 0.3113 0.055 Uiso 1 1 calc R U . . .
H20B H 1.1963 0.7971 0.3401 0.055 Uiso 1 1 calc R U . . .
H20C H 1.0813 0.7594 0.3984 0.055 Uiso 1 1 calc R U . . .
O5 O 0.88078(18) 0.7269(3) 0.51941(18) 0.0400(5) Uani 1 1 d . . . . .
H5 H 0.9458 0.7495 0.5658 0.060 Uiso 1 1 calc R U . . .
C21 C 0.8291(3) 0.8918(4) 0.4715(2) 0.0347(6) Uani 1 1 d . . . . .
H21A H 0.7535 0.8653 0.4170 0.052 Uiso 1 1 calc R U . . .
H21B H 0.8878 0.9533 0.4334 0.052 Uiso 1 1 calc R U . . .
H21C H 0.8101 0.9713 0.5307 0.052 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 C11 1.464(3) . ?
O1 C17 1.340(3) . ?
O2 C17 1.198(3) . ?
O3 H3 0.8400 . ?
O3 C16 1.402(3) . ?
O4 C13 1.210(3) . ?
C1 C2 1.544(4) . ?
C1 C6 1.546(3) . ?
C1 C7 1.531(4) . ?
C1 C8 1.531(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.525(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.540(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.537(4) . ?
C5 C6 1.552(3) . ?
C5 C9 1.536(4) . ?
C5 C12 1.561(3) . ?
C6 H6 1.0000 . ?
C6 C10 1.539(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.532(4) . ?
C11 H11 1.0000 . ?
C11 C12 1.571(3) . ?
C12 C13 1.545(4) . ?
C12 C16 1.550(3) . ?
C13 C14 1.468(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.328(4) . ?
C15 C16 1.534(4) . ?
C15 C18 1.516(4) . ?
C16 C17 1.527(4) . ?
C18 H18 1.0000 . ?
C18 C19 1.534(4) . ?
C18 C20 1.530(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O5 H5 0.8400 . ?
O5 C21 1.412(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

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
C17 O1 C11 111.37(19) . . ?
C16 O3 H3 109.5 . . ?
C2 C1 C6 106.4(2) . . ?
C7 C1 C2 110.3(2) . . ?
C7 C1 C6 115.9(2) . . ?
C7 C1 C8 107.6(2) . . ?
C8 C1 C2 108.4(2) . . ?
C8 C1 C6 108.0(2) . . ?
C1 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C3 C2 C1 114.9(2) . . ?
C3 C2 H2A 108.5 . . ?
C3 C2 H2B 108.5 . . ?
C2 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C2 C3 C4 112.1(2) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 C3 110.2(2) . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C4 C5 C6 109.5(2) . . ?
C4 C5 C12 116.1(2) . . ?
C6 C5 C12 99.35(19) . . ?
C9 C5 C4 109.4(2) . . ?
C9 C5 C6 113.0(2) . . ?
C9 C5 C12 109.24(19) . . ?
C1 C6 C5 117.9(2) . . ?
C1 C6 H6 104.7 . . ?
C5 C6 H6 104.7 . . ?
C10 C6 C1 119.7(2) . . ?
C10 C6 C5 103.49(19) . . ?
C10 C6 H6 104.7 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
C1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 111.3 . . ?
C6 C10 H10B 111.3 . . ?
H10A C10 H10B 109.2 . . ?
C11 C10 C6 102.3(2) . . ?
C11 C10 H10A 111.3 . . ?
C11 C10 H10B 111.3 . . ?
O1 C11 C10 112.3(2) . . ?
O1 C11 H11 110.1 . . ?
O1 C11 C12 106.28(19) . . ?
C10 C11 H11 110.1 . . ?
C10 C11 C12 107.74(19) . . ?
C12 C11 H11 110.1 . . ?
C5 C12 C11 103.28(19) . . ?
C13 C12 C5 118.2(2) . . ?
C13 C12 C11 106.2(2) . . ?
C13 C12 C16 103.3(2) . . ?
C16 C12 C5 121.9(2) . . ?
C16 C12 C11 101.86(18) . . ?
O4 C13 C12 126.7(2) . . ?
O4 C13 C14 126.3(3) . . ?
C14 C13 C12 106.9(2) . . ?
C13 C14 H14 124.1 . . ?
C15 C14 C13 111.8(2) . . ?
C15 C14 H14 124.1 . . ?
C14 C15 C16 111.0(2) . . ?
C14 C15 C18 127.7(2) . . ?
C18 C15 C16 121.1(2) . . ?
O3 C16 C12 119.79(19) . . ?
O3 C16 C15 110.9(2) . . ?
O3 C16 C17 106.9(2) . . ?
C15 C16 C12 104.0(2) . . ?
C17 C16 C12 103.8(2) . . ?
C17 C16 C15 111.18(19) . . ?
O1 C17 C16 111.0(2) . . ?
O2 C17 O1 122.5(3) . . ?
O2 C17 C16 126.5(3) . . ?
C15 C18 H18 108.7 . . ?
C15 C18 C19 110.3(2) . . ?
C15 C18 C20 110.6(2) . . ?
C19 C18 H18 108.7 . . ?
C20 C18 H18 108.7 . . ?
C20 C18 C19 109.9(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 O5 H5 109.5 . . ?
O5 C21 H21A 109.5 . . ?
O5 C21 H21B 109.5 . . ?
O5 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
O1 C11 C12 C5 -106.0(2) . . . . ?
O1 C11 C12 C13 129.0(2) . . . . ?
O1 C11 C12 C16 21.2(2) . . . . ?
O3 C16 C17 O1 145.7(2) . . . . ?
O3 C16 C17 O2 -34.0(3) . . . . ?
O4 C13 C14 C15 175.1(3) . . . . ?
C1 C2 C3 C4 57.0(3) . . . . ?
C1 C6 C10 C11 -173.9(2) . . . . ?
C2 C1 C6 C5 50.6(3) . . . . ?
C2 C1 C6 C10 177.8(2) . . . . ?
C2 C3 C4 C5 -56.6(3) . . . . ?
C3 C4 C5 C6 53.4(3) . . . . ?
C3 C4 C5 C9 -71.0(3) . . . . ?
C3 C4 C5 C12 164.8(2) . . . . ?
C4 C5 C6 C1 -54.1(3) . . . . ?
C4 C5 C6 C10 171.3(2) . . . . ?
C4 C5 C12 C11 -155.2(2) . . . . ?
C4 C5 C12 C13 -38.4(3) . . . . ?
C4 C5 C12 C16 91.5(3) . . . . ?
C5 C6 C10 C11 -40.3(3) . . . . ?
C5 C12 C13 O4 -29.7(4) . . . . ?
C5 C12 C13 C14 153.0(2) . . . . ?
C5 C12 C16 O3 -27.9(4) . . . . ?
C5 C12 C16 C15 -152.4(2) . . . . ?
C5 C12 C16 C17 91.2(3) . . . . ?
C6 C1 C2 C3 -50.7(3) . . . . ?
C6 C5 C12 C11 -38.0(2) . . . . ?
C6 C5 C12 C13 78.8(2) . . . . ?
C6 C5 C12 C16 -151.3(2) . . . . ?
C6 C10 C11 O1 132.1(2) . . . . ?
C6 C10 C11 C12 15.4(3) . . . . ?
C7 C1 C2 C3 75.8(3) . . . . ?
C7 C1 C6 C5 -72.5(3) . . . . ?
C7 C1 C6 C10 54.8(3) . . . . ?
C8 C1 C2 C3 -166.6(2) . . . . ?
C8 C1 C6 C5 166.8(2) . . . . ?
C8 C1 C6 C10 -66.0(3) . . . . ?
C9 C5 C6 C1 68.2(3) . . . . ?
C9 C5 C6 C10 -66.5(3) . . . . ?
C9 C5 C12 C11 80.5(2) . . . . ?
C9 C5 C12 C13 -162.7(2) . . . . ?
C9 C5 C12 C16 -32.8(3) . . . . ?
C10 C11 C12 C5 14.6(3) . . . . ?
C10 C11 C12 C13 -110.4(2) . . . . ?
C10 C11 C12 C16 141.8(2) . . . . ?
C11 O1 C17 O2 175.4(2) . . . . ?
C11 O1 C17 C16 -4.4(3) . . . . ?
C11 C12 C13 O4 85.5(3) . . . . ?
C11 C12 C13 C14 -91.7(2) . . . . ?
C11 C12 C16 O3 -142.0(2) . . . . ?
C11 C12 C16 C15 93.5(2) . . . . ?
C11 C12 C16 C17 -22.9(2) . . . . ?
C12 C5 C6 C1 -176.2(2) . . . . ?
C12 C5 C6 C10 49.2(2) . . . . ?
C12 C13 C14 C15 -7.6(3) . . . . ?
C12 C16 C17 O1 18.2(3) . . . . ?
C12 C16 C17 O2 -161.5(3) . . . . ?
C13 C12 C16 O3 108.1(2) . . . . ?
C13 C12 C16 C15 -16.4(2) . . . . ?
C13 C12 C16 C17 -132.9(2) . . . . ?
C13 C14 C15 C16 -3.6(3) . . . . ?
C13 C14 C15 C18 -179.6(2) . . . . ?
C14 C15 C16 O3 -116.9(2) . . . . ?
C14 C15 C16 C12 13.2(3) . . . . ?
C14 C15 C16 C17 124.3(2) . . . . ?
C14 C15 C18 C19 -50.5(4) . . . . ?
C14 C15 C18 C20 71.2(4) . . . . ?
C15 C16 C17 O1 -93.1(2) . . . . ?
C15 C16 C17 O2 87.2(3) . . . . ?
C16 C12 C13 O4 -167.7(2) . . . . ?
C16 C12 C13 C14 15.0(2) . . . . ?
C16 C15 C18 C19 133.9(3) . . . . ?
C16 C15 C18 C20 -104.4(3) . . . . ?
C17 O1 C11 C10 -128.8(2) . . . . ?
C17 O1 C11 C12 -11.2(3) . . . . ?
C18 C15 C16 O3 59.4(3) . . . . ?
C18 C15 C16 C12 -170.5(2) . . . . ?
C18 C15 C16 C17 -59.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_xjjs26
_database_code_depnum_ccdc_archive 'CCDC 2203807'
loop_
_audit_author_name
_audit_author_address
'wenchao tu'
;South China University of Technology
China
;
_audit_update_record             
;
2022-08-27 deposited with the CCDC.	2023-05-05 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C19 H28 O2'
_chemical_formula_sum            'C19 H28 O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         288.41
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   6.2860(7)
_cell_length_b                   10.7731(13)
_cell_length_c                   24.790(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1678.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4928
_cell_measurement_theta_min      3.5658
_cell_measurement_theta_max      70.4592
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632

_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Ius Diamond'
_diffrn_source_type              Microfocus

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Helixos MX multilayer Optic'

_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            13536
_diffrn_reflns_av_R_equivalents  0.1590
_diffrn_reflns_av_unetI/netI     0.0977
_diffrn_reflns_theta_min         3.57
_diffrn_reflns_theta_max         70.12
_diffrn_reflns_theta_full        70.12
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       30

_refine_special_details          
;
;

_reflns_number_total             3099
_reflns_number_gt                2378
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_gt          0.1652
_refine_ls_wR_factor_ref         0.1943
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_refine_ls_number_reflns         3099
_refine_ls_number_parameters     195
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0918P)²+0.4394P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.321
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 750 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(3)

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'

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.0389(6) 0.4760(3) 0.52334(14) 0.0262(7) Uani d . . . 1 . .
O O2 0.0459(6) 0.6731(3) 0.44357(12) 0.0247(8) Uani d . . . 1 . .
C C1 0.4481(11) 0.5102(5) 0.6170(2) 0.0360(13) Uani d . . . 1 . .
H H1 0.507857 0.593928 0.613861 0.054 Uiso calc U . R 1 . .
H H7 0.507069 0.469205 0.648928 0.054 Uiso calc U . R 1 . .
H H6 0.293028 0.515644 0.620389 0.054 Uiso calc U . R 1 . .
C C2 0.5047(9) 0.4350(4) 0.56654(19) 0.0267(11) Uani d . . . 1 . .
H H8 0.663153 0.428444 0.56431 0.032 Uiso calc U . R 1 . .
C C3 0.4263(8) 0.5012(4) 0.51684(19) 0.0223(9) Uani d . . . 1 . .
C C4 0.5440(9) 0.5579(4) 0.47958(18) 0.0232(10) Uani d . . . 1 . .
H H5 0.694603 0.561725 0.482159 0.028 Uiso calc U . R 1 . .
C C5 0.4257(8) 0.6157(4) 0.43323(17) 0.0214(10) Uani d . . . 1 . .
C C6 0.4384(8) 0.5397(4) 0.37893(17) 0.0199(9) Uani d . . . 1 . .
C C7 0.2966(9) 0.4247(4) 0.37598(18) 0.0231(10) Uani d . . . 1 . .
H H4 0.15318 0.445091 0.389912 0.028 Uiso calc U . R 1 . .
H H26 0.357159 0.358195 0.398855 0.028 Uiso calc U . R 1 . .
C C8 0.2789(10) 0.3788(4) 0.31754(19) 0.0287(12) Uani d . . . 1 . .
H H28 0.420883 0.351307 0.305013 0.034 Uiso calc U . R 1 . .
H H27 0.182514 0.30615 0.316349 0.034 Uiso calc U . R 1 . .
C C9 0.1947(10) 0.4792(4) 0.27918(19) 0.0285(11) Uani d . . . 1 . .
H H3 0.045795 0.498492 0.289109 0.034 Uiso calc U . R 1 . .
H H2 0.193729 0.445484 0.242021 0.034 Uiso calc U . R 1 . .
C C10 0.1990(9) 0.5179(4) 0.50320(17) 0.0221(10) Uani d . . . 1 . .
C C11 0.1967(9) 0.6118(4) 0.45529(17) 0.0229(10) Uani d . . . 1 . .
C C12 0.4124(12) 0.3035(5) 0.5699(2) 0.0398(15) Uani d . . . 1 . .
H H10 0.256767 0.308038 0.570912 0.06 Uiso calc U . R 1 . .
H H9 0.464262 0.262787 0.602732 0.06 Uiso calc U . R 1 . .
H H11 0.457264 0.255697 0.538273 0.06 Uiso calc U . R 1 . .
C C13 0.4972(9) 0.7481(4) 0.41642(17) 0.0233(10) Uani d . . . 1 . .
H H22 0.646544 0.762738 0.427365 0.028 Uiso calc U . R 1 . .
H H21 0.406177 0.811331 0.433965 0.028 Uiso calc U . R 1 . .
C C14 0.4754(9) 0.7564(4) 0.35399(17) 0.0230(10) Uani d . . . 1 . .
H H13 0.396 0.831768 0.34322 0.028 Uiso calc U . R 1 . .
H H12 0.616819 0.757264 0.336411 0.028 Uiso calc U . R 1 . .
C C15 0.3522(8) 0.6391(4) 0.33937(18) 0.0215(10) Uani d . . . 1 . .
H H20 0.204056 0.655748 0.352188 0.026 Uiso calc U . R 1 . .
C C16 0.3248(10) 0.6007(4) 0.27961(19) 0.0263(11) Uani d . . . 1 . .
C C17 0.1939(10) 0.7020(4) 0.25109(19) 0.0302(11) Uani d . . . 1 . .
H H14 0.064756 0.719038 0.271952 0.045 Uiso calc U . R 1 . .
H H16 0.154678 0.67351 0.214889 0.045 Uiso calc U . R 1 . .
H H15 0.278975 0.777958 0.248262 0.045 Uiso calc U . R 1 . .
C C18 0.5362(9) 0.5835(4) 0.24835(18) 0.0274(11) Uani d . . . 1 . .
H H18 0.50593 0.574892 0.209746 0.041 Uiso calc U . R 1 . .
H H17 0.608649 0.508654 0.261326 0.041 Uiso calc U . R 1 . .
H H19 0.627622 0.65588 0.254205 0.041 Uiso calc U . R 1 . .
C C19 0.6741(8) 0.5033(4) 0.37056(18) 0.0232(9) Uani d . . . 1 . .
H H24 0.722631 0.453429 0.401232 0.035 Uiso calc U . R 1 . .
H H23 0.760909 0.578632 0.367873 0.035 Uiso calc U . R 1 . .
H H25 0.687998 0.454935 0.337278 0.035 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C10 . 1.211(7) ?
O2 C11 . 1.191(6) ?
C1 C2 . 1.532(7) ?
C1 H1 . 0.98 ?
C1 H7 . 0.98 ?
C1 H6 . 0.98 ?
C2 C3 . 1.506(6) ?
C2 C12 . 1.533(7) ?
C2 H8 . 1.0 ?
C3 C4 . 1.332(7) ?
C3 C10 . 1.479(7) ?
C4 C5 . 1.503(6) ?
C4 H5 . 0.95 ?
C5 C11 . 1.541(7) ?
C5 C13 . 1.553(6) ?
C5 C6 . 1.578(5) ?
C6 C7 . 1.528(6) ?
C6 C19 . 1.546(7) ?
C6 C15 . 1.550(6) ?
C7 C8 . 1.535(6) ?
C7 H4 . 0.99 ?
C7 H26 . 0.99 ?
C8 C9 . 1.534(7) ?
C8 H28 . 0.99 ?
C8 H27 . 0.99 ?
C9 C16 . 1.544(6) ?
C9 H3 . 0.99 ?
C9 H2 . 0.99 ?
C10 C11 . 1.560(6) ?
C12 H10 . 0.98 ?
C12 H9 . 0.98 ?
C12 H11 . 0.98 ?
C13 C14 . 1.556(6) ?
C13 H22 . 0.99 ?
C13 H21 . 0.99 ?
C14 C15 . 1.526(6) ?
C14 H13 . 0.99 ?
C14 H12 . 0.99 ?
C15 C16 . 1.548(6) ?
C15 H20 . 1.0 ?
C16 C17 . 1.538(7) ?
C16 C18 . 1.549(8) ?
C17 H14 . 0.98 ?
C17 H16 . 0.98 ?
C17 H15 . 0.98 ?
C18 H18 . 0.98 ?
C18 H17 . 0.98 ?
C18 H19 . 0.98 ?
C19 H24 . 0.98 ?
C19 H23 . 0.98 ?
C19 H25 . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 H1 . . 109.5 ?
C2 C1 H7 . . 109.5 ?
H1 C1 H7 . . 109.5 ?
C2 C1 H6 . . 109.5 ?
H1 C1 H6 . . 109.5 ?
H7 C1 H6 . . 109.5 ?
C3 C2 C1 . . 110.0(4) ?
C3 C2 C12 . . 111.0(4) ?
C1 C2 C12 . . 110.9(4) ?
C3 C2 H8 . . 108.3 ?
C1 C2 H8 . . 108.3 ?
C12 C2 H8 . . 108.3 ?
C4 C3 C10 . . 108.8(4) ?
C4 C3 C2 . . 127.0(5) ?
C10 C3 C2 . . 124.1(4) ?
C3 C4 C5 . . 116.4(5) ?
C3 C4 H5 . . 121.8 ?
C5 C4 H5 . . 121.8 ?
C4 C5 C11 . . 100.3(4) ?
C4 C5 C13 . . 116.3(4) ?
C11 C5 C13 . . 113.0(4) ?
C4 C5 C6 . . 114.3(4) ?
C11 C5 C6 . . 109.6(4) ?
C13 C5 C6 . . 103.5(3) ?
C7 C6 C19 . . 110.3(4) ?
C7 C6 C15 . . 109.0(4) ?
C19 C6 C15 . . 115.2(4) ?
C7 C6 C5 . . 115.6(4) ?
C19 C6 C5 . . 107.1(4) ?
C15 C6 C5 . . 99.4(3) ?
C6 C7 C8 . . 110.4(4) ?
C6 C7 H4 . . 109.6 ?
C8 C7 H4 . . 109.6 ?
C6 C7 H26 . . 109.6 ?
C8 C7 H26 . . 109.6 ?
H4 C7 H26 . . 108.1 ?
C9 C8 C7 . . 112.5(4) ?
C9 C8 H28 . . 109.1 ?
C7 C8 H28 . . 109.1 ?
C9 C8 H27 . . 109.1 ?
C7 C8 H27 . . 109.1 ?
H28 C8 H27 . . 107.8 ?
C8 C9 C16 . . 114.3(4) ?
C8 C9 H3 . . 108.7 ?
C16 C9 H3 . . 108.7 ?
C8 C9 H2 . . 108.7 ?
C16 C9 H2 . . 108.7 ?
H3 C9 H2 . . 107.6 ?
O1 C10 C3 . . 131.5(4) ?
O1 C10 C11 . . 123.2(5) ?
C3 C10 C11 . . 105.2(4) ?
O2 C11 C5 . . 130.0(4) ?
O2 C11 C10 . . 123.5(5) ?
C5 C11 C10 . . 106.2(4) ?
C2 C12 H10 . . 109.5 ?
C2 C12 H9 . . 109.5 ?
H10 C12 H9 . . 109.5 ?
C2 C12 H11 . . 109.5 ?
H10 C12 H11 . . 109.5 ?
H9 C12 H11 . . 109.5 ?
C5 C13 C14 . . 107.1(3) ?
C5 C13 H22 . . 110.3 ?
C14 C13 H22 . . 110.3 ?
C5 C13 H21 . . 110.3 ?
C14 C13 H21 . . 110.3 ?
H22 C13 H21 . . 108.5 ?
C15 C14 C13 . . 103.5(3) ?
C15 C14 H13 . . 111.1 ?
C13 C14 H13 . . 111.1 ?
C15 C14 H12 . . 111.1 ?
C13 C14 H12 . . 111.1 ?
H13 C14 H12 . . 109.0 ?
C14 C15 C16 . . 120.3(4) ?
C14 C15 C6 . . 104.1(4) ?
C16 C15 C6 . . 117.4(4) ?
C14 C15 H20 . . 104.4 ?
C16 C15 H20 . . 104.4 ?
C6 C15 H20 . . 104.4 ?
C17 C16 C9 . . 108.4(5) ?
C17 C16 C15 . . 108.1(4) ?
C9 C16 C15 . . 107.0(4) ?
C17 C16 C18 . . 108.3(4) ?
C9 C16 C18 . . 110.4(4) ?
C15 C16 C18 . . 114.5(4) ?
C16 C17 H14 . . 109.5 ?
C16 C17 H16 . . 109.5 ?
H14 C17 H16 . . 109.5 ?
C16 C17 H15 . . 109.5 ?
H14 C17 H15 . . 109.5 ?
H16 C17 H15 . . 109.5 ?
C16 C18 H18 . . 109.5 ?
C16 C18 H17 . . 109.5 ?
H18 C18 H17 . . 109.5 ?
C16 C18 H19 . . 109.5 ?
H18 C18 H19 . . 109.5 ?
H17 C18 H19 . . 109.5 ?
C6 C19 H24 . . 109.5 ?
C6 C19 H23 . . 109.5 ?
H24 C19 H23 . . 109.5 ?
C6 C19 H25 . . 109.5 ?
H24 C19 H25 . . 109.5 ?
H23 C19 H25 . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 C2 C3 C4 . . . . 109.2(6) ?
C12 C2 C3 C4 . . . . -127.8(5) ?
C1 C2 C3 C10 . . . . -67.8(6) ?
C12 C2 C3 C10 . . . . 55.2(6) ?
C10 C3 C4 C5 . . . . -3.4(5) ?
C2 C3 C4 C5 . . . . 179.2(4) ?
C3 C4 C5 C11 . . . . 13.2(5) ?
C3 C4 C5 C13 . . . . 135.4(4) ?
C3 C4 C5 C6 . . . . -104.0(5) ?
C4 C5 C6 C7 . . . . 76.7(6) ?
C11 C5 C6 C7 . . . . -35.0(5) ?
C13 C5 C6 C7 . . . . -155.8(4) ?
C4 C5 C6 C19 . . . . -46.7(5) ?
C11 C5 C6 C19 . . . . -158.4(3) ?
C13 C5 C6 C19 . . . . 80.8(4) ?
C4 C5 C6 C15 . . . . -166.8(4) ?
C11 C5 C6 C15 . . . . 81.4(4) ?
C13 C5 C6 C15 . . . . -39.4(5) ?
C19 C6 C7 C8 . . . . -72.8(5) ?
C15 C6 C7 C8 . . . . 54.6(5) ?
C5 C6 C7 C8 . . . . 165.5(4) ?
C6 C7 C8 C9 . . . . -56.8(6) ?
C7 C8 C9 C16 . . . . 55.6(6) ?
C4 C3 C10 O1 . . . . 174.4(4) ?
C2 C3 C10 O1 . . . . -8.2(7) ?
C4 C3 C10 C11 . . . . -8.0(5) ?
C2 C3 C10 C11 . . . . 169.4(4) ?
C4 C5 C11 O2 . . . . 157.0(5) ?
C13 C5 C11 O2 . . . . 32.5(6) ?
C6 C5 C11 O2 . . . . -82.3(5) ?
C4 C5 C11 C10 . . . . -16.7(4) ?
C13 C5 C11 C10 . . . . -141.1(4) ?
C6 C5 C11 C10 . . . . 104.0(4) ?
O1 C10 C11 O2 . . . . 19.6(7) ?
C3 C10 C11 O2 . . . . -158.3(4) ?
O1 C10 C11 C5 . . . . -166.3(4) ?
C3 C10 C11 C5 . . . . 15.9(4) ?
C4 C5 C13 C14 . . . . 144.4(4) ?
C11 C5 C13 C14 . . . . -100.3(4) ?
C6 C5 C13 C14 . . . . 18.2(5) ?
C5 C13 C14 C15 . . . . 10.9(5) ?
C13 C14 C15 C16 . . . . -170.8(4) ?
C13 C14 C15 C6 . . . . -36.7(5) ?
C7 C6 C15 C14 . . . . 168.8(4) ?
C19 C6 C15 C14 . . . . -66.6(5) ?
C5 C6 C15 C14 . . . . 47.5(4) ?
C7 C6 C15 C16 . . . . -55.4(5) ?
C19 C6 C15 C16 . . . . 69.2(5) ?
C5 C6 C15 C16 . . . . -176.7(4) ?
C8 C9 C16 C17 . . . . -166.0(4) ?
C8 C9 C16 C15 . . . . -49.7(6) ?
C8 C9 C16 C18 . . . . 75.5(5) ?
C14 C15 C16 C17 . . . . -63.7(6) ?
C6 C15 C16 C17 . . . . 167.8(4) ?
C14 C15 C16 C9 . . . . 179.8(4) ?
C6 C15 C16 C9 . . . . 51.3(6) ?
C14 C15 C16 C18 . . . . 57.1(5) ?
C6 C15 C16 C18 . . . . -71.4(5) ?

