# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_sw-5_auto
_database_code_depnum_ccdc_archive 'CCDC 2195451'
loop_
_audit_author_name
_audit_author_address
'Lin Guo'
;Harbin Institute of Technology (Shenzhen)
China
;
_audit_update_record             
;
2022-08-08 deposited with the CCDC.	2022-10-04 downloaded from the CCDC.
;
_audit_creation_date             2022-06-23
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C17 H20 O5'
_chemical_formula_sum            'C17 H20 O5'
_chemical_formula_weight         304.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.6353(3)
_cell_length_b                   8.40370(10)
_cell_length_c                   11.3205(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.263(2)
_cell_angle_gamma                90
_cell_volume                     1557.26(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7226
_cell_measurement_temperature    299.98(10)
_cell_measurement_theta_max      76.5160
_cell_measurement_theta_min      5.9050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.786
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.116a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9308
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.322
_diffrn_reflns_theta_min         5.919
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     90.00 176.00   0.50    0.06    --  107.00  61.00 -30.00  172
  2  ω     89.00 132.00   0.50    0.06    --  107.00  92.00  50.00   86
  3  ω     -5.00  41.00   0.50    0.05    --   46.79 -92.00 -61.00   92
  4  ω     68.00  93.00   0.50    0.05    --   46.79-125.00 -60.00   50
  5  ω     39.00 111.00   0.50    0.06    --  107.00-125.00   0.00  144
  6  ω     54.00  79.00   0.50    0.06    --  107.00 -92.00 -61.00   50
  7  ω     47.00 102.00   0.50    0.06    --  107.00 -94.00-150.00  110
  8  ω     72.00 110.00   0.50    0.06    --  107.00-125.00-180.00   76
  9  ω   -149.00 -81.00   0.50    0.06    --  -95.00 -45.00-150.00  136
 10  ω   -118.00 -83.00   0.50    0.05    --  -46.79-125.00-180.00   70
 11  ω   -133.00 -95.00   0.50    0.06    --  -95.00 -92.00 -61.00   76
 12  ω   -109.00 -84.00   0.50    0.06    --  -95.00 -94.00  30.00   50
 13  ω   -120.00 -75.00   0.50    0.05    --  -46.79-125.00  90.00   90
 14  ω   -163.00-137.00   0.50    0.06    --  -95.00 -94.00  30.00   52
 15  ω   -112.00 -22.00   0.50    0.06    --  -95.00  61.00  60.00  180
 16  ω    -72.00 -26.00   0.50    0.06    --  -95.00  92.00  50.00   92
 17  ω    -76.00  22.00   0.50    0.05    --  -46.79  92.00  50.00  196
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0904669000
_diffrn_orient_matrix_UB_12      -0.0399432000
_diffrn_orient_matrix_UB_13      -0.0465399000
_diffrn_orient_matrix_UB_21      -0.0043789000
_diffrn_orient_matrix_UB_22      0.1340966000
_diffrn_orient_matrix_UB_23      -0.0937660000
_diffrn_orient_matrix_UB_31      0.0255044000
_diffrn_orient_matrix_UB_32      -0.1185626000
_diffrn_orient_matrix_UB_33      -0.0903282000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2686
_reflns_number_total             2973
_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 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.0102(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2973
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.039
_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)+(0.0533P)²+0.5992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1187
_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:
 C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C12(H12A,H12B), C14(H14A,H14B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C4(H4), C5(H5A), C6(H6)
2.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
2.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.69077(11) 0.0193(3) 0.13753(16) 0.1064(8) Uani 1 1 d . . . . .
O2 O 0.77027(7) 0.60150(13) 0.14833(9) 0.0449(3) Uani 1 1 d . . . . .
O3 O 0.87221(7) 0.73786(12) 0.25741(9) 0.0445(3) Uani 1 1 d . . . . .
H3 H 0.868070 0.791127 0.195928 0.067 Uiso 1 1 calc R U . . .
O4 O 0.87589(7) 0.60932(13) 0.55133(9) 0.0468(3) Uani 1 1 d . . . . .
O5 O 0.76057(7) 0.70998(13) 0.44835(9) 0.0439(3) Uani 1 1 d . . . . .
H5 H 0.762622 0.764559 0.508854 0.066 Uiso 1 1 calc R U . . .
C1 C 0.59402(11) 0.0930(2) 0.25375(19) 0.0570(5) Uani 1 1 d . . . . .
C2 C 0.57428(16) 0.1226(4) 0.3623(3) 0.1107(12) Uani 1 1 d . . . . .
H2 H 0.614418 0.123597 0.430992 0.133 Uiso 1 1 calc R U . . .
C3 C 0.4920(2) 0.1518(6) 0.3701(4) 0.1515(19) Uani 1 1 d . . . . .
H3A H 0.478049 0.172559 0.444601 0.182 Uiso 1 1 calc R U . . .
C4 C 0.43292(16) 0.1502(4) 0.2714(4) 0.1130(12) Uani 1 1 d . . . . .
H4 H 0.378953 0.171546 0.277492 0.136 Uiso 1 1 calc R U . . .
C5 C 0.45277(19) 0.1180(5) 0.1659(4) 0.1272(14) Uani 1 1 d . . . . .
H5A H 0.412234 0.112983 0.097857 0.153 Uiso 1 1 calc R U . . .
C6 C 0.53181(15) 0.0922(4) 0.1562(3) 0.1021(10) Uani 1 1 d . . . . .
H6 H 0.544327 0.073141 0.080629 0.122 Uiso 1 1 calc R U . . .
C7 C 0.67835(11) 0.0602(2) 0.23540(18) 0.0565(5) Uani 1 1 d . . . . .
C9 C 0.75055(10) 0.08127(18) 0.33462(16) 0.0454(4) Uani 1 1 d . . . . .
H9A H 0.785943 -0.010979 0.338190 0.054 Uiso 1 1 calc R U . . .
H9B H 0.731984 0.090115 0.410869 0.054 Uiso 1 1 calc R U . . .
C10 C 0.79822(8) 0.23093(16) 0.31302(12) 0.0323(3) Uani 1 1 d . . . . .
H10 H 0.802571 0.231730 0.227817 0.039 Uiso 1 1 calc R U . . .
C11 C 0.88598(8) 0.24347(16) 0.38562(12) 0.0318(3) Uani 1 1 d . . . . .
C12 C 0.90657(8) 0.41647(16) 0.35851(12) 0.0317(3) Uani 1 1 d . . . . .
H12A H 0.926643 0.422438 0.283266 0.038 Uiso 1 1 calc R U . . .
H12B H 0.948261 0.458015 0.421935 0.038 Uiso 1 1 calc R U . . .
C13 C 0.82623(8) 0.51363(15) 0.35046(11) 0.0299(3) Uani 1 1 d . . . . .
C14 C 0.75723(8) 0.38683(16) 0.33861(13) 0.0335(3) Uani 1 1 d . . . . .
H14A H 0.735408 0.379224 0.412363 0.040 Uiso 1 1 calc R U . . .
H14B H 0.713140 0.413343 0.273304 0.040 Uiso 1 1 calc R U . . .
C15 C 0.82479(8) 0.61625(15) 0.46081(12) 0.0321(3) Uani 1 1 d . . . . .
C18 C 0.81817(8) 0.62234(15) 0.24125(12) 0.0316(3) Uani 1 1 d . . . . .
C21 C 0.88851(11) 0.2188(2) 0.52017(13) 0.0459(4) Uani 1 1 d . . . . .
H21A H 0.942611 0.240210 0.562927 0.069 Uiso 1 1 calc R U . . .
H21B H 0.874010 0.110806 0.534515 0.069 Uiso 1 1 calc R U . . .
H21C H 0.850480 0.289789 0.547478 0.069 Uiso 1 1 calc R U . . .
C22 C 0.94502(10) 0.12624(19) 0.34330(15) 0.0437(4) Uani 1 1 d . . . . .
H22A H 0.942977 0.138663 0.258514 0.065 Uiso 1 1 calc R U . . .
H22B H 0.929674 0.019514 0.359834 0.065 Uiso 1 1 calc R U . . .
H22C H 0.999507 0.146843 0.384933 0.065 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 C7 1.212(2) . ?
O2 C18 1.2139(17) . ?
O3 H3 0.8200 . ?
O3 C18 1.3136(17) . ?
O4 C15 1.2107(17) . ?
O5 H5 0.8200 . ?
O5 C15 1.3145(17) . ?
C1 C2 1.351(4) . ?
C1 C6 1.372(3) . ?
C1 C7 1.480(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.409(4) . ?
C3 H3A 0.9300 . ?
C3 C4 1.350(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.323(6) . ?
C5 H5A 0.9300 . ?
C5 C6 1.356(4) . ?
C6 H6 0.9300 . ?
C7 C9 1.502(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.530(2) . ?
C10 H10 0.9800 . ?
C10 C11 1.5461(19) . ?
C10 C14 1.5284(19) . ?
C11 C12 1.5371(18) . ?
C11 C21 1.5305(19) . ?
C11 C22 1.527(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.5550(18) . ?
C13 C14 1.5544(18) . ?
C13 C15 1.5217(18) . ?
C13 C18 1.5238(18) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 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
C18 O3 H3 109.5 . . ?
C15 O5 H5 109.5 . . ?
C2 C1 C6 117.5(2) . . ?
C2 C1 C7 123.5(2) . . ?
C6 C1 C7 118.9(2) . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 H3A 119.4 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5A 119.8 . . ?
C4 C5 C6 120.5(3) . . ?
C6 C5 H5A 119.8 . . ?
C1 C6 H6 118.8 . . ?
C5 C6 C1 122.5(3) . . ?
C5 C6 H6 118.8 . . ?
O1 C7 C1 120.08(18) . . ?
O1 C7 C9 118.24(18) . . ?
C1 C7 C9 121.65(16) . . ?
C7 C9 H9A 109.6 . . ?
C7 C9 H9B 109.6 . . ?
C7 C9 C10 110.22(14) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
C9 C10 H10 107.1 . . ?
C9 C10 C11 116.00(12) . . ?
C11 C10 H10 107.1 . . ?
C14 C10 C9 114.39(12) . . ?
C14 C10 H10 107.1 . . ?
C14 C10 C11 104.58(10) . . ?
C12 C11 C10 100.44(10) . . ?
C21 C11 C10 112.07(12) . . ?
C21 C11 C12 111.06(12) . . ?
C22 C11 C10 112.85(11) . . ?
C22 C11 C12 111.65(12) . . ?
C22 C11 C21 108.64(12) . . ?
C11 C12 H12A 110.4 . . ?
C11 C12 H12B 110.4 . . ?
C11 C12 C13 106.77(11) . . ?
H12A C12 H12B 108.6 . . ?
C13 C12 H12A 110.4 . . ?
C13 C12 H12B 110.4 . . ?
C14 C13 C12 105.00(10) . . ?
C15 C13 C12 112.86(10) . . ?
C15 C13 C14 109.87(11) . . ?
C15 C13 C18 108.32(11) . . ?
C18 C13 C12 108.23(11) . . ?
C18 C13 C14 112.59(11) . . ?
C10 C14 C13 104.86(11) . . ?
C10 C14 H14A 110.8 . . ?
C10 C14 H14B 110.8 . . ?
C13 C14 H14A 110.8 . . ?
C13 C14 H14B 110.8 . . ?
H14A C14 H14B 108.9 . . ?
O4 C15 O5 123.67(13) . . ?
O4 C15 C13 123.80(12) . . ?
O5 C15 C13 112.51(11) . . ?
O2 C18 O3 123.68(12) . . ?
O2 C18 C13 124.46(12) . . ?
O3 C18 C13 111.78(11) . . ?
C11 C21 H21A 109.5 . . ?
C11 C21 H21B 109.5 . . ?
C11 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C11 C22 H22A 109.5 . . ?
C11 C22 H22B 109.5 . . ?
C11 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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 C7 C9 C10 72.1(2) . . . . ?
C1 C2 C3 C4 0.2(7) . . . . ?
C1 C7 C9 C10 -105.93(19) . . . . ?
C2 C1 C6 C5 -0.7(5) . . . . ?
C2 C1 C7 O1 172.7(3) . . . . ?
C2 C1 C7 C9 -9.3(3) . . . . ?
C2 C3 C4 C5 1.1(7) . . . . ?
C3 C4 C5 C6 -2.2(6) . . . . ?
C4 C5 C6 C1 2.1(6) . . . . ?
C6 C1 C2 C3 -0.4(5) . . . . ?
C6 C1 C7 O1 -6.6(3) . . . . ?
C6 C1 C7 C9 171.4(2) . . . . ?
C7 C1 C2 C3 -179.7(3) . . . . ?
C7 C1 C6 C5 178.7(3) . . . . ?
C7 C9 C10 C11 -163.30(13) . . . . ?
C7 C9 C10 C14 74.78(17) . . . . ?
C9 C10 C11 C12 -170.02(12) . . . . ?
C9 C10 C11 C21 -52.04(17) . . . . ?
C9 C10 C11 C22 70.99(16) . . . . ?
C9 C10 C14 C13 162.58(12) . . . . ?
C10 C11 C12 C13 35.35(13) . . . . ?
C11 C10 C14 C13 34.60(13) . . . . ?
C11 C12 C13 C14 -15.00(13) . . . . ?
C11 C12 C13 C15 104.67(12) . . . . ?
C11 C12 C13 C18 -135.47(11) . . . . ?
C12 C13 C14 C10 -11.98(13) . . . . ?
C12 C13 C15 O4 -8.37(19) . . . . ?
C12 C13 C15 O5 173.53(11) . . . . ?
C12 C13 C18 O2 106.53(15) . . . . ?
C12 C13 C18 O3 -70.40(14) . . . . ?
C14 C10 C11 C12 -43.03(13) . . . . ?
C14 C10 C11 C21 74.95(14) . . . . ?
C14 C10 C11 C22 -162.02(12) . . . . ?
C14 C13 C15 O4 108.45(15) . . . . ?
C14 C13 C15 O5 -69.65(14) . . . . ?
C14 C13 C18 O2 -9.08(19) . . . . ?
C14 C13 C18 O3 173.99(11) . . . . ?
C15 C13 C14 C10 -133.62(11) . . . . ?
C15 C13 C18 O2 -130.80(14) . . . . ?
C15 C13 C18 O3 52.28(15) . . . . ?
C18 C13 C14 C10 105.55(12) . . . . ?
C18 C13 C15 O4 -128.18(15) . . . . ?
C18 C13 C15 O5 53.72(15) . . . . ?
C21 C11 C12 C13 -83.36(14) . . . . ?
C22 C11 C12 C13 155.21(11) . . . . ?

_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 1.910
_oxdiff_exptl_absorpt_empirical_full_min 0.613
####################################################################### 
# 
# 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_sw-6_auto
_database_code_depnum_ccdc_archive 'CCDC 2195453'
loop_
_audit_author_name
_audit_author_address
'Lin Guo'
;Harbin Institute of Technology (Shenzhen)
China
;
_audit_update_record             
;
2022-08-08 deposited with the CCDC.	2022-10-04 downloaded from the CCDC.
;
_audit_creation_date             2022-05-16
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C17 H18 O5'
_chemical_formula_sum            'C17 H18 O5'
_chemical_formula_weight         302.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O'
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        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.3135(11)
_cell_length_b                   6.0438(3)
_cell_length_c                   22.6595(12)
_cell_angle_alpha                90
_cell_angle_beta                 114.521(6)
_cell_angle_gamma                90
_cell_volume                     3029.4(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1841
_cell_measurement_temperature    301.2(4)
_cell_measurement_theta_max      74.8690
_cell_measurement_theta_min      4.0070
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.895
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.116a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9742
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.666
_diffrn_reflns_theta_min         3.997
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      301.2(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00 122.00   0.50    0.05    --   47.04  25.00-139.00  178
  2  ω     92.00 175.00   0.50    0.05    --  107.00  25.00-139.00  166
  3  ω     84.00 110.00   0.50    0.05    --  107.00 -25.00  56.00   52
  4  ω     -4.00  44.00   0.50    0.05    --   47.04 -25.00  56.00   96
  5  ω    -93.00 -33.00   0.50    0.05    --  -47.04 -25.00  56.00  120
  6  ω   -142.00 -79.00   0.50    0.05    --  -95.00 -25.00  56.00  126
  7  ω   -111.00 -50.00   0.50    0.05    --  -95.00 125.00-120.00  122
  8  ω   -104.00 -78.00   0.50    0.05    --  -95.00 125.00 -90.00   52
  9  ω    -64.00 -25.00   0.50    0.05    --  -95.00 125.00 -90.00   78
 10  ω   -112.00 -22.00   0.50    0.05    --  -95.00  61.00 -90.00  180
 11  ω    -97.00 -32.00   0.50    0.05    --  -95.00  25.00-139.00  130
 12  ω    -40.00 -15.00   0.50    0.05    --  -47.04  25.00-139.00   50
 13  ω     54.00  80.00   0.50    0.05    --  107.00 -94.00  30.00   52
 14  ω     41.00  84.00   0.50    0.05    --  107.00-125.00  90.00   86
 15  ω     34.00 106.00   0.50    0.05    --  107.00 -94.00  90.00  144
 16  ω     18.00  96.00   0.50    0.05    --   47.04-125.00 -90.00  156
 17  ω     51.00  94.00   0.50    0.05    --  107.00 -94.00-180.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0574746000
_diffrn_orient_matrix_UB_12      -0.0599711000
_diffrn_orient_matrix_UB_13      -0.0093499000
_diffrn_orient_matrix_UB_21      0.0388261000
_diffrn_orient_matrix_UB_22      0.0487034000
_diffrn_orient_matrix_UB_23      0.0721973000
_diffrn_orient_matrix_UB_31      -0.0063716000
_diffrn_orient_matrix_UB_32      -0.2428699000
_diffrn_orient_matrix_UB_33      0.0168211000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1914
_reflns_number_total             2961
_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 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.00087(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         2961
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.036
_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)+(0.0521P)²+0.6783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1392
_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 O(H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12), C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C14(H14A,H14B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3A), C4(H4A), C5(H5), C6(H6)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.41934(7) 0.1924(3) 0.37021(8) 0.0565(5) Uani 1 1 d . . . . .
O2 O 0.20966(8) 0.3087(3) 0.17399(10) 0.0666(5) Uani 1 1 d . . . . .
O3 O 0.23196(8) 0.4894(3) 0.03332(7) 0.0568(5) Uani 1 1 d . . . . .
H3 H 0.226298 0.553134 -0.000667 0.085 Uiso 1 1 calc R U . . .
O4 O 0.19490(8) 0.6572(3) 0.13964(9) 0.0605(5) Uani 1 1 d . . . . .
H4 H 0.163716 0.643680 0.144986 0.091 Uiso 1 1 calc R U . . .
O5 O 0.29337(8) 0.7749(3) 0.07638(7) 0.0537(5) Uani 1 1 d . . . . .
C1 C 0.50560(9) 0.4146(4) 0.41915(10) 0.0416(5) Uani 1 1 d . . . . .
C2 C 0.53435(11) 0.6166(4) 0.42493(12) 0.0529(6) Uani 1 1 d . . . . .
H2 H 0.515802 0.727881 0.394843 0.064 Uiso 1 1 calc R U . . .
C3 C 0.59029(11) 0.6543(5) 0.47495(13) 0.0624(7) Uani 1 1 d . . . . .
H3A H 0.608927 0.791155 0.478725 0.075 Uiso 1 1 calc R U . . .
C4 C 0.61857(11) 0.4899(5) 0.51923(13) 0.0661(8) Uani 1 1 d . . . . .
H4A H 0.656449 0.514920 0.552601 0.079 Uiso 1 1 calc R U . . .
C5 C 0.59077(12) 0.2898(5) 0.51397(12) 0.0641(7) Uani 1 1 d . . . . .
H5 H 0.609860 0.178702 0.543906 0.077 Uiso 1 1 calc R U . . .
C6 C 0.53465(10) 0.2513(4) 0.46462(11) 0.0510(6) Uani 1 1 d . . . . .
H6 H 0.516060 0.114813 0.461725 0.061 Uiso 1 1 calc R U . . .
C7 C 0.44431(9) 0.3671(4) 0.36793(10) 0.0415(5) Uani 1 1 d . . . . .
C8 C 0.41415(10) 0.5314(4) 0.31478(10) 0.0480(6) Uani 1 1 d . . . . .
H8A H 0.442720 0.574503 0.297131 0.058 Uiso 1 1 calc R U . . .
H8B H 0.404814 0.662477 0.333565 0.058 Uiso 1 1 calc R U . . .
C9 C 0.35653(10) 0.4531(3) 0.25926(10) 0.0423(5) Uani 1 1 d . . . . .
H9 H 0.326357 0.425240 0.276619 0.051 Uiso 1 1 calc R U . . .
C10 C 0.33035(9) 0.6239(3) 0.20499(9) 0.0390(5) Uani 1 1 d . . . . .
H10A H 0.361854 0.687194 0.194483 0.047 Uiso 1 1 calc R U . . .
H10B H 0.310238 0.742020 0.217333 0.047 Uiso 1 1 calc R U . . .
C11 C 0.28484(9) 0.4918(3) 0.14711(9) 0.0355(5) Uani 1 1 d . . . . .
C12 C 0.31511(9) 0.2653(3) 0.15234(10) 0.0388(5) Uani 1 1 d . . . . .
H12 H 0.286588 0.141591 0.137154 0.047 Uiso 1 1 calc R U . . .
C13 C 0.36203(11) 0.2433(4) 0.22413(11) 0.0488(6) Uani 1 1 d . . . . .
H13 H 0.357492 0.106624 0.244967 0.059 Uiso 1 1 calc R U . . .
C14 C 0.41275(12) 0.2312(5) 0.20049(15) 0.0798(10) Uani 1 1 d . . . . .
H14A H 0.440936 0.353914 0.215223 0.096 Uiso 1 1 calc R U . . .
H14B H 0.434116 0.091064 0.209921 0.096 Uiso 1 1 calc R U . . .
C15 C 0.36714(11) 0.2531(4) 0.13044(13) 0.0562(7) Uani 1 1 d . . . . .
H15A H 0.365239 0.124151 0.104177 0.067 Uiso 1 1 calc R U . . .
H15B H 0.371974 0.387124 0.109519 0.067 Uiso 1 1 calc R U . . .
C16 C 0.22593(10) 0.4694(4) 0.15533(10) 0.0409(5) Uani 1 1 d . . . . .
C17 C 0.27092(9) 0.6028(4) 0.08262(10) 0.0396(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C7 1.230(3) . ?
O2 C16 1.190(3) . ?
O3 H3 0.8200 . ?
O3 C17 1.318(2) . ?
O4 H4 0.8200 . ?
O4 C16 1.327(3) . ?
O5 C17 1.210(3) . ?
C1 C2 1.386(3) . ?
C1 C6 1.389(3) . ?
C1 C7 1.488(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.381(3) . ?
C3 H3A 0.9300 . ?
C3 C4 1.376(4) . ?
C4 H4A 0.9300 . ?
C4 C5 1.366(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.378(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.497(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.519(3) . ?
C9 H9 0.9800 . ?
C9 C10 1.528(3) . ?
C9 C13 1.532(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.542(3) . ?
C11 C12 1.535(3) . ?
C11 C16 1.525(3) . ?
C11 C17 1.513(3) . ?
C12 H12 0.9800 . ?
C12 C13 1.557(3) . ?
C12 C15 1.541(3) . ?
C13 H13 0.9800 . ?
C13 C14 1.537(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.518(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 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
C17 O3 H3 109.5 . . ?
C16 O4 H4 109.5 . . ?
C2 C1 C6 118.3(2) . . ?
C2 C1 C7 123.1(2) . . ?
C6 C1 C7 118.5(2) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3A 119.9 . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 C3 119.7(2) . . ?
C5 C4 H4A 120.1 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(2) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.6(2) . . ?
C5 C6 H6 119.7 . . ?
O1 C7 C1 119.02(19) . . ?
O1 C7 C8 121.18(19) . . ?
C1 C7 C8 119.80(19) . . ?
C7 C8 H8A 108.3 . . ?
C7 C8 H8B 108.3 . . ?
C7 C8 C9 115.79(19) . . ?
H8A C8 H8B 107.4 . . ?
C9 C8 H8A 108.3 . . ?
C9 C8 H8B 108.3 . . ?
C8 C9 H9 107.9 . . ?
C8 C9 C10 112.90(18) . . ?
C8 C9 C13 116.02(19) . . ?
C10 C9 H9 107.9 . . ?
C10 C9 C13 103.76(17) . . ?
C13 C9 H9 107.9 . . ?
C9 C10 H10A 110.9 . . ?
C9 C10 H10B 110.9 . . ?
C9 C10 C11 104.30(16) . . ?
H10A C10 H10B 108.9 . . ?
C11 C10 H10A 110.9 . . ?
C11 C10 H10B 110.9 . . ?
C12 C11 C10 104.13(16) . . ?
C16 C11 C10 108.72(17) . . ?
C16 C11 C12 110.85(17) . . ?
C17 C11 C10 112.70(17) . . ?
C17 C11 C12 112.20(17) . . ?
C17 C11 C16 108.20(16) . . ?
C11 C12 H12 114.0 . . ?
C11 C12 C13 106.07(16) . . ?
C11 C12 C15 116.70(18) . . ?
C13 C12 H12 114.0 . . ?
C15 C12 H12 114.0 . . ?
C15 C12 C13 89.36(17) . . ?
C9 C13 C12 106.73(17) . . ?
C9 C13 H13 113.3 . . ?
C9 C13 C14 118.4(2) . . ?
C12 C13 H13 113.3 . . ?
C14 C13 C12 89.19(18) . . ?
C14 C13 H13 113.3 . . ?
C13 C14 H14A 113.5 . . ?
C13 C14 H14B 113.5 . . ?
H14A C14 H14B 110.8 . . ?
C15 C14 C13 90.95(19) . . ?
C15 C14 H14A 113.5 . . ?
C15 C14 H14B 113.5 . . ?
C12 C15 H15A 113.6 . . ?
C12 C15 H15B 113.6 . . ?
C14 C15 C12 90.5(2) . . ?
C14 C15 H15A 113.6 . . ?
C14 C15 H15B 113.6 . . ?
H15A C15 H15B 110.8 . . ?
O2 C16 O4 123.8(2) . . ?
O2 C16 C11 125.7(2) . . ?
O4 C16 C11 110.47(18) . . ?
O3 C17 C11 112.47(18) . . ?
O5 C17 O3 123.26(19) . . ?
O5 C17 C11 124.26(18) . . ?

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 C7 C8 C9 -9.4(3) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
C1 C7 C8 C9 170.6(2) . . . . ?
C2 C1 C6 C5 -0.3(4) . . . . ?
C2 C1 C7 O1 -172.4(2) . . . . ?
C2 C1 C7 C8 7.6(3) . . . . ?
C2 C3 C4 C5 -0.7(4) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C4 C5 C6 C1 0.5(4) . . . . ?
C6 C1 C2 C3 -0.4(4) . . . . ?
C6 C1 C7 O1 5.5(3) . . . . ?
C6 C1 C7 C8 -174.5(2) . . . . ?
C7 C1 C2 C3 177.5(2) . . . . ?
C7 C1 C6 C5 -178.3(2) . . . . ?
C7 C8 C9 C10 -176.6(2) . . . . ?
C7 C8 C9 C13 -57.0(3) . . . . ?
C8 C9 C10 C11 164.34(19) . . . . ?
C8 C9 C13 C12 -148.83(19) . . . . ?
C8 C9 C13 C14 -50.4(3) . . . . ?
C9 C10 C11 C12 -36.9(2) . . . . ?
C9 C10 C11 C16 81.3(2) . . . . ?
C9 C10 C11 C17 -158.77(17) . . . . ?
C9 C13 C14 C15 -108.6(2) . . . . ?
C10 C9 C13 C12 -24.4(2) . . . . ?
C10 C9 C13 C14 74.0(2) . . . . ?
C10 C11 C12 C13 21.4(2) . . . . ?
C10 C11 C12 C15 -76.2(2) . . . . ?
C10 C11 C16 O2 -102.0(2) . . . . ?
C10 C11 C16 O4 77.0(2) . . . . ?
C10 C11 C17 O3 -179.94(18) . . . . ?
C10 C11 C17 O5 1.0(3) . . . . ?
C11 C12 C13 C9 1.8(2) . . . . ?
C11 C12 C13 C14 -117.76(19) . . . . ?
C11 C12 C15 C14 107.8(2) . . . . ?
C12 C11 C16 O2 11.9(3) . . . . ?
C12 C11 C16 O4 -169.12(17) . . . . ?
C12 C11 C17 O3 62.9(2) . . . . ?
C12 C11 C17 O5 -116.2(2) . . . . ?
C12 C13 C14 C15 0.09(19) . . . . ?
C13 C9 C10 C11 37.9(2) . . . . ?
C13 C12 C15 C14 0.09(19) . . . . ?
C13 C14 C15 C12 -0.09(19) . . . . ?
C15 C12 C13 C9 119.4(2) . . . . ?
C15 C12 C13 C14 -0.09(19) . . . . ?
C16 C11 C12 C13 -95.4(2) . . . . ?
C16 C11 C12 C15 167.04(18) . . . . ?
C16 C11 C17 O3 -59.7(2) . . . . ?
C16 C11 C17 O5 121.2(2) . . . . ?
C17 C11 C12 C13 143.53(18) . . . . ?
C17 C11 C12 C15 45.9(2) . . . . ?
C17 C11 C16 O2 135.3(2) . . . . ?
C17 C11 C16 O4 -45.7(2) . . . . ?

_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 1.464
_oxdiff_exptl_absorpt_empirical_full_min 0.611
