# Supplementary Information (SI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_606-4
_database_code_depnum_ccdc_archive 'CCDC 2419557'
loop_
_audit_author_name
_audit_author_address
'Wusheng '
;Frontier Institute of Science and Technology (FIST), Xi an Jiaotong University
China
;
_audit_update_record             
;
2025-01-25 deposited with the CCDC.	2025-05-22 downloaded from the CCDC.
;
_audit_creation_date             2022-10-08
_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         'C18 H16 O3'
_chemical_formula_sum            'C18 H16 O3'
_chemical_formula_weight         280.31
_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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9241(2)
_cell_length_b                   9.1060(2)
_cell_length_c                   10.2978(2)
_cell_angle_alpha                70.545(2)
_cell_angle_beta                 74.245(2)
_cell_angle_gamma                74.481(2)
_cell_volume                     744.80(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5875
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.3170
_cell_measurement_theta_min      4.6430
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    0.682
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6720
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.417
_diffrn_reflns_theta_min         4.649
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     51.00  86.00   0.50    0.50    --   42.10 -82.00 120.00   70
  2  ω    103.00 130.00   0.50    0.50    --   42.10  77.00-180.00   54
  3  ω     89.00 132.00   0.50    0.50    --   42.10  77.00-150.00   86
  4  ω     86.00 128.00   0.50    0.50    --   42.10  77.00 150.00   84
  5  ω    -29.00  35.00   0.50    0.50    --   42.10 -82.00 120.00  128
  6  ω    -22.00  39.00   0.50    0.50    --   42.10 -82.00 150.00  122
  7  ω    -36.00  72.00   0.50    0.50    --   42.10 -57.00 -60.00  216
  8  ω     -2.00  59.00   0.50    0.50    --   42.10 -82.00-150.00  122
  9  ω     18.00  87.00   0.50    0.50    --  101.60 -82.00 -90.00  138
 10  ω    148.00 180.00   0.50    0.50    --  101.60 -25.00  30.00   64
 11  ω     71.00  97.00   0.50    0.50    --  101.60  25.00-180.00   52
 12  ω    147.00 191.00   0.50    0.50    --  101.60  25.00-180.00   88
 13  ω     65.00 117.00   0.50    0.50    --  101.60 -82.00 150.00  104
 14  ω     90.00 143.00   0.50    0.50    --  101.60 -82.00 -90.00  106
 15  ω     90.00 115.00   0.50    0.50    --  101.60 -77.00-180.00   50
 16  ω     12.00 139.00   0.50    0.50    --  101.60 -82.00 120.00  254
 17  ω     33.00 144.00   0.50    0.50    --  101.60 -82.00 -60.00  222
 18  ω     32.00 109.00   0.50    0.50    --  101.60 -82.00  60.00  154
 19  ω    131.00 172.00   0.50    0.50    --  101.60  77.00 -30.00   82
 20  ω     79.00 126.00   0.50    0.50    --  101.60  77.00 -30.00   94
 21  ω     19.00 159.00   0.50    0.50    --  101.60 -25.00-180.00  280
 22  ω     26.00 111.00   0.50    0.50    --  101.60 -25.00  30.00  170
 23  ω     25.00  51.00   0.50    0.50    --  101.60 -77.00   0.00   52
 24  ω     79.00 105.00   0.50    0.50    --  101.60 -82.00-150.00   52
 25  ω     81.00 106.00   0.50    0.50    --  101.60 -82.00   0.00   50
 26  ω     62.00  87.00   0.50    0.50    --  101.60 -82.00  30.00   50
 27  ω     15.00  67.00   0.50    0.50    --  101.60 -77.00-180.00  104
 28  ω     14.00 163.00   0.50    0.50    --  101.60   0.00   0.00  298
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0406885000
_diffrn_orient_matrix_UB_12      0.0935703000
_diffrn_orient_matrix_UB_13      0.1091998000
_diffrn_orient_matrix_UB_21      -0.1781893000
_diffrn_orient_matrix_UB_22      0.0097217000
_diffrn_orient_matrix_UB_23      0.0126538000
_diffrn_orient_matrix_UB_31      0.0063134000
_diffrn_orient_matrix_UB_32      -0.1569035000
_diffrn_orient_matrix_UB_33      0.1189374000
_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                2698
_reflns_number_total             2797
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.084(3)
_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   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2797
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.048
_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)+(0.0587P)²+0.2472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1111
_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
2.a Ternary CH refined with riding coordinates:
 C10(H10)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_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 0.08025(10) 0.64197(10) 0.50118(9) 0.0294(2) Uani 1 1 d . . . . .
O2 O 0.32204(10) 0.55341(10) 0.39079(9) 0.0300(2) Uani 1 1 d . . . . .
O3 O 0.16330(13) 0.76091(12) 0.27246(10) 0.0409(3) Uani 1 1 d . . . . .
C1 C 0.16146(15) 0.35894(15) 0.84479(13) 0.0279(3) Uani 1 1 d . . . . .
C2 C 0.30668(15) 0.36925(18) 0.86412(14) 0.0352(3) Uani 1 1 d . . . . .
H2 H 0.353098 0.459149 0.810596 0.042 Uiso 1 1 calc R U . . .
C3 C 0.38332(18) 0.2478(2) 0.96178(16) 0.0495(4) Uani 1 1 d . . . . .
H3 H 0.483067 0.254045 0.973776 0.059 Uiso 1 1 calc R U . . .
C4 C 0.3152(2) 0.1180(2) 1.04148(16) 0.0551(5) Uani 1 1 d . . . . .
H4 H 0.367766 0.035687 1.108608 0.066 Uiso 1 1 calc R U . . .
C5 C 0.1706(2) 0.10782(18) 1.02369(16) 0.0502(4) Uani 1 1 d . . . . .
H5 H 0.123956 0.018411 1.078460 0.060 Uiso 1 1 calc R U . . .
C6 C 0.09406(19) 0.22759(17) 0.92630(15) 0.0390(3) Uani 1 1 d . . . . .
H6 H -0.005549 0.220301 0.914806 0.047 Uiso 1 1 calc R U . . .
C7 C 0.07804(14) 0.48697(14) 0.73941(13) 0.0260(3) Uani 1 1 d . . . . .
C8 C -0.08475(15) 0.57305(17) 0.79137(15) 0.0356(3) Uani 1 1 d . . . . .
H8A H -0.158771 0.499519 0.827587 0.053 Uiso 1 1 calc R U . . .
H8B H -0.120625 0.661271 0.713745 0.053 Uiso 1 1 calc R U . . .
H8C H -0.080986 0.614500 0.866652 0.053 Uiso 1 1 calc R U . . .
C9 C 0.15011(13) 0.52046(13) 0.60564(12) 0.0240(3) Uani 1 1 d . . . . .
C10 C 0.30950(14) 0.44819(14) 0.53356(12) 0.0247(3) Uani 1 1 d . . . . .
H10 H 0.394475 0.454831 0.576604 0.030 Uiso 1 1 calc R U . . .
C11 C 0.32728(14) 0.27786(14) 0.53104(13) 0.0278(3) Uani 1 1 d . . . . .
H11A H 0.301957 0.209952 0.628581 0.033 Uiso 1 1 calc R U . . .
H11B H 0.250317 0.274356 0.479189 0.033 Uiso 1 1 calc R U . . .
C12 C 0.49299(15) 0.21245(14) 0.46240(14) 0.0289(3) Uani 1 1 d . . . . .
C13 C 0.60920(16) 0.13902(16) 0.54249(16) 0.0360(3) Uani 1 1 d . . . . .
H13 H 0.583491 0.129897 0.640271 0.043 Uiso 1 1 calc R U . . .
C14 C 0.76252(17) 0.07875(18) 0.4815(2) 0.0473(4) Uani 1 1 d . . . . .
H14 H 0.840812 0.028721 0.537511 0.057 Uiso 1 1 calc R U . . .
C15 C 0.80109(18) 0.09138(19) 0.3401(2) 0.0528(5) Uani 1 1 d . . . . .
H15 H 0.906009 0.050268 0.298387 0.063 Uiso 1 1 calc R U . . .
C16 C 0.6869(2) 0.1640(2) 0.25869(19) 0.0529(4) Uani 1 1 d . . . . .
H16 H 0.713411 0.172592 0.161001 0.063 Uiso 1 1 calc R U . . .
C17 C 0.53327(18) 0.22466(18) 0.31957(16) 0.0403(4) Uani 1 1 d . . . . .
H17 H 0.455398 0.274742 0.263084 0.048 Uiso 1 1 calc R U . . .
C18 C 0.18714(16) 0.66114(15) 0.37798(13) 0.0299(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C9 1.4044(14) . ?
O1 C18 1.3543(16) . ?
O2 C10 1.4567(14) . ?
O2 C18 1.3406(16) . ?
O3 C18 1.1900(16) . ?
C1 C2 1.3948(19) . ?
C1 C6 1.3925(19) . ?
C1 C7 1.4908(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.5031(17) . ?
C7 C9 1.3222(18) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.5028(16) . ?
C10 H10 1.0000 . ?
C10 C11 1.5246(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.5109(17) . ?
C12 C13 1.3888(19) . ?
C12 C17 1.389(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.389(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.374(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.391(2) . ?
C17 H17 0.9500 . ?

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 O1 C9 109.10(9) . . ?
C18 O2 C10 110.19(9) . . ?
C2 C1 C7 120.79(11) . . ?
C6 C1 C2 119.11(12) . . ?
C6 C1 C7 120.10(12) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.88(14) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.33(16) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.05(14) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.00(15) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.62(15) . . ?
C5 C6 H6 119.7 . . ?
C1 C7 C8 117.93(11) . . ?
C9 C7 C1 118.99(11) . . ?
C9 C7 C8 123.07(11) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 C10 106.89(9) . . ?
C7 C9 O1 122.08(11) . . ?
C7 C9 C10 131.03(11) . . ?
O2 C10 C9 102.12(9) . . ?
O2 C10 H10 109.7 . . ?
O2 C10 C11 109.71(10) . . ?
C9 C10 H10 109.7 . . ?
C9 C10 C11 115.73(10) . . ?
C11 C10 H10 109.7 . . ?
C10 C11 H11A 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C12 C11 C10 112.11(10) . . ?
C12 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C13 C12 C11 119.87(12) . . ?
C13 C12 C17 118.60(13) . . ?
C17 C12 C11 121.53(12) . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.85(15) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.09(15) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.88(14) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.14(16) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 C16 120.45(15) . . ?
C12 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
O2 C18 O1 111.23(10) . . ?
O3 C18 O1 123.99(12) . . ?
O3 C18 O2 124.78(13) . . ?

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 C9 C10 O2 6.58(11) . . . . ?
O1 C9 C10 C11 -112.53(11) . . . . ?
O2 C10 C11 C12 67.68(13) . . . . ?
C1 C2 C3 C4 -1.0(2) . . . . ?
C1 C7 C9 O1 -178.48(10) . . . . ?
C1 C7 C9 C10 1.2(2) . . . . ?
C2 C1 C6 C5 -0.9(2) . . . . ?
C2 C1 C7 C8 -119.61(13) . . . . ?
C2 C1 C7 C9 59.91(17) . . . . ?
C2 C3 C4 C5 0.5(2) . . . . ?
C3 C4 C5 C6 -0.1(2) . . . . ?
C4 C5 C6 C1 0.3(2) . . . . ?
C6 C1 C2 C3 1.2(2) . . . . ?
C6 C1 C7 C8 59.86(16) . . . . ?
C6 C1 C7 C9 -120.62(14) . . . . ?
C7 C1 C2 C3 -179.28(12) . . . . ?
C7 C1 C6 C5 179.63(12) . . . . ?
C7 C9 C10 O2 -173.14(12) . . . . ?
C7 C9 C10 C11 67.76(17) . . . . ?
C8 C7 C9 O1 1.01(19) . . . . ?
C8 C7 C9 C10 -179.31(12) . . . . ?
C9 O1 C18 O2 3.75(13) . . . . ?
C9 O1 C18 O3 -176.35(12) . . . . ?
C9 C10 C11 C12 -177.47(10) . . . . ?
C10 O2 C18 O1 0.79(14) . . . . ?
C10 O2 C18 O3 -179.11(12) . . . . ?
C10 C11 C12 C13 87.73(14) . . . . ?
C10 C11 C12 C17 -91.86(15) . . . . ?
C11 C12 C13 C14 -179.68(12) . . . . ?
C11 C12 C17 C16 179.74(13) . . . . ?
C12 C13 C14 C15 0.1(2) . . . . ?
C13 C12 C17 C16 0.1(2) . . . . ?
C13 C14 C15 C16 -0.1(2) . . . . ?
C14 C15 C16 C17 0.2(2) . . . . ?
C15 C16 C17 C12 -0.2(2) . . . . ?
C17 C12 C13 C14 -0.1(2) . . . . ?
C18 O1 C9 C7 173.21(11) . . . . ?
C18 O1 C9 C10 -6.54(12) . . . . ?
C18 O2 C10 C9 -4.56(12) . . . . ?
C18 O2 C10 C11 118.71(11) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 0.000 25.2 2.6 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.468
_oxdiff_exptl_absorpt_empirical_full_min 0.525
