# 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_3-27_2
_database_code_depnum_ccdc_archive 'CCDC 2286313'
loop_
_audit_author_name
_audit_author_address
'min wang'
;zunyi university
China
;
_audit_update_record             
;
2023-08-02 deposited with the CCDC.	2023-11-16 downloaded from the CCDC.
;
_audit_creation_date             2023-04-01
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H22 O4'
_chemical_formula_sum            'C19 H22 O4'
_chemical_formula_weight         314.36
_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                   5.4576(2)
_cell_length_b                   9.4529(5)
_cell_length_c                   16.8534(9)
_cell_angle_alpha                101.709(4)
_cell_angle_beta                 90.934(4)
_cell_angle_gamma                99.978(4)
_cell_volume                     837.30(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2943
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.9790
_cell_measurement_theta_min      2.6360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.15
_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  0.0306
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5264
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.177
_diffrn_reflns_theta_min         2.681
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     42.00 103.00   1.00    1.00    --   40.92  37.00 -60.00   61
  2  ω    145.00 177.00   1.00    1.00    --  108.20 125.00-120.00   32
  3  ω    105.00 132.00   1.00    1.00    --  108.20 125.00-120.00   27
  4  ω     99.00 128.00   1.00    1.00    --  108.20  61.00-150.00   29
  5  ω     61.00 170.00   1.00    1.00    --  108.20  15.00   0.00  109
  6  ω     81.00 175.00   1.00    1.00    --  108.20  30.00  60.00   94
  7  ω     90.00 121.00   1.00    1.00    --  108.20-125.00  90.00   31
  8  ω     47.00 137.00   1.00    1.00    --  108.20 -61.00 150.00   90
  9  ω     37.00  63.00   1.00    1.00    --   40.92 -99.00 -60.00   26
 10  ω     36.00  66.00   1.00    1.00    --  108.20-125.00-150.00   30
 11  ω     71.00 109.00   1.00    1.00    --  108.20-125.00-150.00   38
 12  ω     73.00 107.00   1.00    1.00    --  108.20 -94.00-120.00   34
 13  ω     36.00 137.00   1.00    1.00    --  108.20 -61.00 -30.00  101
 14  ω     37.00  86.00   1.00    1.00    --  108.20 -94.00 -30.00   49
 15  ω     32.00  59.00   1.00    1.00    --  108.20 -94.00 150.00   27
 16  ω    -18.00  67.00   1.00    1.00    --   40.92 -57.00  60.00   85
 17  ω    -34.00  64.00   1.00    1.00    --   40.92 -37.00 150.00   98
 18  ω   -106.00 -13.00   1.00    1.00    --  -40.92 -57.00 -30.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0579935000
_diffrn_orient_matrix_UB_12      0.1320935000
_diffrn_orient_matrix_UB_13      0.0721872000
_diffrn_orient_matrix_UB_21      -0.0112643000
_diffrn_orient_matrix_UB_22      0.1054398000
_diffrn_orient_matrix_UB_23      -0.0581482000
_diffrn_orient_matrix_UB_31      -0.2808748000
_diffrn_orient_matrix_UB_32      -0.0081401000
_diffrn_orient_matrix_UB_33      0.0121384000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2858
_reflns_number_total             3283
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3283
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0567
_refine_ls_restrained_S_all      1.079
_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)+(0.0879P)²+0.2166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1529
_refine_ls_wR_factor_ref         0.1602
_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:
 C1(H1), C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C10(H10), C17(H17), C18(H18), C19(H19)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C)
;
_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 0.0958(2) 0.17659(13) 0.12522(7) 0.0327(3) Uani 1 1 d . . . . .
O2 O 0.2466(2) 0.34343(16) 0.50675(7) 0.0381(3) Uani 1 1 d . . . . .
O3 O 0.7363(2) 0.49579(14) 0.14546(9) 0.0384(3) Uani 1 1 d . . . . .
O4 O 0.7144(2) 0.78532(13) 0.15074(7) 0.0295(3) Uani 1 1 d . . . . .
C1 C 0.2917(3) 0.41932(17) 0.13335(10) 0.0250(3) Uani 1 1 d . . . . .
H1 H 0.155062 0.467469 0.159108 0.030 Uiso 1 1 calc R U . . .
C2 C 0.2170(3) 0.3519(2) 0.04376(10) 0.0333(4) Uani 1 1 d . . . . .
H2A H 0.132996 0.417637 0.018316 0.040 Uiso 1 1 calc R U . . .
H2B H 0.363425 0.330217 0.012777 0.040 Uiso 1 1 calc R U . . .
C3 C 0.0395(4) 0.2123(2) 0.04899(11) 0.0411(5) Uani 1 1 d . . . . .
H3A H -0.135063 0.227456 0.045914 0.049 Uiso 1 1 calc R U . . .
H3B H 0.061675 0.131532 0.003626 0.049 Uiso 1 1 calc R U . . .
C4 C 0.3061(3) 0.28262(17) 0.16666(10) 0.0258(4) Uani 1 1 d . . . . .
H4 H 0.463497 0.247182 0.149747 0.031 Uiso 1 1 calc R U . . .
C5 C 0.2912(3) 0.29758(17) 0.25676(10) 0.0268(4) Uani 1 1 d . . . . .
C6 C 0.1112(3) 0.3654(2) 0.29965(11) 0.0312(4) Uani 1 1 d . . . . .
H6 H -0.006787 0.402383 0.271208 0.037 Uiso 1 1 calc R U . . .
C7 C 0.1018(3) 0.3796(2) 0.38261(11) 0.0337(4) Uani 1 1 d . . . . .
H7 H -0.021093 0.426606 0.410893 0.040 Uiso 1 1 calc R U . . .
C8 C 0.2724(3) 0.32493(19) 0.42472(10) 0.0311(4) Uani 1 1 d . . . . .
C9 C 0.4531(3) 0.2572(2) 0.38353(11) 0.0322(4) Uani 1 1 d . . . . .
H9 H 0.570810 0.219974 0.411965 0.039 Uiso 1 1 calc R U . . .
C10 C 0.4592(3) 0.24460(18) 0.29992(11) 0.0301(4) Uani 1 1 d . . . . .
H10 H 0.582681 0.198115 0.271664 0.036 Uiso 1 1 calc R U . . .
C11 C 0.4137(4) 0.2854(2) 0.55232(11) 0.0382(4) Uani 1 1 d . . . . .
H11A H 0.587795 0.333212 0.547738 0.046 Uiso 1 1 calc R U . . .
H11B H 0.399166 0.178425 0.531439 0.046 Uiso 1 1 calc R U . . .
C12 C 0.3444(4) 0.3155(2) 0.63966(11) 0.0405(5) Uani 1 1 d . . . . .
H12A H 0.354758 0.422725 0.658484 0.049 Uiso 1 1 calc R U . . .
H12B H 0.468343 0.284655 0.672969 0.049 Uiso 1 1 calc R U . . .
C13 C 0.0873(5) 0.2390(3) 0.65437(14) 0.0559(6) Uani 1 1 d . . . . .
H13A H -0.036495 0.263937 0.618386 0.067 Uiso 1 1 calc R U . . .
H13B H 0.048317 0.275835 0.711172 0.067 Uiso 1 1 calc R U . . .
C14 C 0.0634(9) 0.0729(4) 0.6392(2) 0.1092(16) Uani 1 1 d . . . . .
H14A H 0.084380 0.034534 0.581621 0.164 Uiso 1 1 calc R U . . .
H14B H -0.101585 0.029617 0.653853 0.164 Uiso 1 1 calc R U . . .
H14C H 0.192051 0.047550 0.672216 0.164 Uiso 1 1 calc R U . . .
C15 C 0.5312(3) 0.53064(18) 0.14346(10) 0.0261(4) Uani 1 1 d . . . . .
C16 C 0.5014(3) 0.68174(18) 0.14610(9) 0.0249(3) Uani 1 1 d . . . . .
C17 C 0.2979(3) 0.74461(19) 0.14223(11) 0.0309(4) Uani 1 1 d . . . . .
H17 H 0.128693 0.697032 0.138939 0.037 Uiso 1 1 calc R U . . .
C18 C 0.3870(4) 0.8955(2) 0.14404(12) 0.0372(4) Uani 1 1 d . . . . .
H18 H 0.289437 0.968848 0.141999 0.045 Uiso 1 1 calc R U . . .
C19 C 0.6380(3) 0.91392(19) 0.14923(11) 0.0334(4) Uani 1 1 d . . . . .
H19 H 0.746730 1.004918 0.151523 0.040 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 C3 1.435(2) . ?
O1 C4 1.4494(18) . ?
O2 C8 1.371(2) . ?
O2 C11 1.430(2) . ?
O3 C15 1.222(2) . ?
O4 C16 1.3742(18) . ?
O4 C19 1.357(2) . ?
C1 H1 1.0000 . ?
C1 C2 1.533(2) . ?
C1 C4 1.523(2) . ?
C1 C15 1.512(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.515(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4 1.0000 . ?
C4 C5 1.501(2) . ?
C5 C6 1.397(2) . ?
C5 C10 1.380(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.380(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(3) . ?
C8 C9 1.388(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(2) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.509(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.512(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.520(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.457(2) . ?
C16 C17 1.354(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.419(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.350(3) . ?
C19 H19 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
C3 O1 C4 109.21(12) . . ?
C8 O2 C11 117.48(14) . . ?
C19 O4 C16 106.06(13) . . ?
C2 C1 H1 109.5 . . ?
C4 C1 H1 109.5 . . ?
C4 C1 C2 101.29(13) . . ?
C15 C1 H1 109.5 . . ?
C15 C1 C2 111.87(13) . . ?
C15 C1 C4 114.92(13) . . ?
C1 C2 H2A 111.4 . . ?
C1 C2 H2B 111.4 . . ?
H2A C2 H2B 109.2 . . ?
C3 C2 C1 102.07(14) . . ?
C3 C2 H2A 111.4 . . ?
C3 C2 H2B 111.4 . . ?
O1 C3 C2 107.27(14) . . ?
O1 C3 H3A 110.3 . . ?
O1 C3 H3B 110.3 . . ?
C2 C3 H3A 110.3 . . ?
C2 C3 H3B 110.3 . . ?
H3A C3 H3B 108.5 . . ?
O1 C4 C1 103.41(12) . . ?
O1 C4 H4 108.9 . . ?
O1 C4 C5 109.84(12) . . ?
C1 C4 H4 108.9 . . ?
C5 C4 C1 116.62(13) . . ?
C5 C4 H4 108.9 . . ?
C6 C5 C4 121.89(15) . . ?
C10 C5 C4 120.18(15) . . ?
C10 C5 C6 117.93(16) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.13(16) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 119.90(16) . . ?
C8 C7 H7 120.0 . . ?
O2 C8 C7 115.49(16) . . ?
O2 C8 C9 124.43(16) . . ?
C9 C8 C7 120.09(16) . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 118.92(16) . . ?
C10 C9 H9 120.5 . . ?
C5 C10 C9 122.03(16) . . ?
C5 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
O2 C11 H11A 110.2 . . ?
O2 C11 H11B 110.2 . . ?
O2 C11 C12 107.56(16) . . ?
H11A C11 H11B 108.5 . . ?
C12 C11 H11A 110.2 . . ?
C12 C11 H11B 110.2 . . ?
C11 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
C11 C12 C13 114.58(17) . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
C12 C13 C14 112.9(3) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C15 C1 122.49(15) . . ?
O3 C15 C16 122.04(15) . . ?
C16 C15 C1 115.39(14) . . ?
O4 C16 C15 117.37(14) . . ?
C17 C16 O4 110.11(14) . . ?
C17 C16 C15 132.48(15) . . ?
C16 C17 H17 126.7 . . ?
C16 C17 C18 106.53(15) . . ?
C18 C17 H17 126.7 . . ?
C17 C18 H18 126.9 . . ?
C19 C18 C17 106.26(16) . . ?
C19 C18 H18 126.9 . . ?
O4 C19 H19 124.5 . . ?
C18 C19 O4 111.04(15) . . ?
C18 C19 H19 124.5 . . ?

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 C4 C5 C6 -70.47(19) . . . . ?
O1 C4 C5 C10 109.99(16) . . . . ?
O2 C8 C9 C10 179.74(15) . . . . ?
O2 C11 C12 C13 63.7(2) . . . . ?
O3 C15 C16 O4 0.2(2) . . . . ?
O3 C15 C16 C17 177.66(18) . . . . ?
O4 C16 C17 C18 0.3(2) . . . . ?
C1 C2 C3 O1 -22.5(2) . . . . ?
C1 C4 C5 C6 46.7(2) . . . . ?
C1 C4 C5 C10 -132.84(16) . . . . ?
C1 C15 C16 O4 -176.51(12) . . . . ?
C1 C15 C16 C17 0.9(3) . . . . ?
C2 C1 C4 O1 -39.58(15) . . . . ?
C2 C1 C4 C5 -160.23(13) . . . . ?
C2 C1 C15 O3 -85.7(2) . . . . ?
C2 C1 C15 C16 90.95(17) . . . . ?
C3 O1 C4 C1 26.71(18) . . . . ?
C3 O1 C4 C5 151.86(15) . . . . ?
C4 O1 C3 C2 -2.5(2) . . . . ?
C4 C1 C2 C3 37.43(17) . . . . ?
C4 C1 C15 O3 29.0(2) . . . . ?
C4 C1 C15 C16 -154.27(14) . . . . ?
C4 C5 C6 C7 -179.32(15) . . . . ?
C4 C5 C10 C9 179.51(15) . . . . ?
C5 C6 C7 C8 -0.5(3) . . . . ?
C6 C5 C10 C9 -0.1(2) . . . . ?
C6 C7 C8 O2 -179.55(15) . . . . ?
C6 C7 C8 C9 0.5(3) . . . . ?
C7 C8 C9 C10 -0.3(3) . . . . ?
C8 O2 C11 C12 -178.46(14) . . . . ?
C8 C9 C10 C5 0.1(3) . . . . ?
C10 C5 C6 C7 0.2(2) . . . . ?
C11 O2 C8 C7 178.36(15) . . . . ?
C11 O2 C8 C9 -1.7(3) . . . . ?
C11 C12 C13 C14 66.8(3) . . . . ?
C15 C1 C2 C3 160.33(15) . . . . ?
C15 C1 C4 O1 -160.36(13) . . . . ?
C15 C1 C4 C5 78.99(17) . . . . ?
C15 C16 C17 C18 -177.25(17) . . . . ?
C16 O4 C19 C18 0.1(2) . . . . ?
C16 C17 C18 C19 -0.3(2) . . . . ?
C17 C18 C19 O4 0.1(2) . . . . ?
C19 O4 C16 C15 177.70(14) . . . . ?
C19 O4 C16 C17 -0.30(18) . . . . ?

_olex2_date_sample_data_collection 2023-03-31
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.850
_oxdiff_exptl_absorpt_empirical_full_min 0.512
