# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_ly-0510-1_auto
_database_code_depnum_ccdc_archive 'CCDC 2324194'
loop_
_audit_author_name
_audit_author_address
'liu yan'
;jiangxi normal university
China
;
_audit_update_record             
;
2024-01-09 deposited with the CCDC.	2024-04-29 downloaded from the CCDC.
;
_audit_creation_date             2024-01-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C28 H28 N2 O4'
_chemical_formula_sum            'C28 H28 N2 O4'
_chemical_formula_weight         456.52
_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 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.1921(6)
_cell_length_b                   11.9580(15)
_cell_length_c                   32.979(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.359(10)
_cell_angle_gamma                90
_cell_volume                     2441.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5310
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.6130
_cell_measurement_theta_min      3.9350
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             968
_exptl_crystal_preparation       synthesized
_exptl_crystal_recrystallization_method 'slow evaporation'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1183
_diffrn_reflns_av_unetI/netI     0.0796
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            25025
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.334
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0353
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  11.00   1.00    4.86    --  -15.92 -77.00   0.00   53
  2  ω    -42.00  11.00   1.00    4.86    --  -15.92 -77.00 -60.00   53
  3  ω    -52.00  86.00   1.00    4.86    --   16.85   0.00 -90.00  138
  4  ω    -42.00  44.00   1.00    4.86    --   16.85 -77.00-180.00   86
  5  ω    -35.00  53.00   1.00    4.86    --  -15.92  37.00 -60.00   88
  6  ω    -52.00  36.00   1.00    4.86    --   16.85 -37.00  60.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0234535000
_diffrn_orient_matrix_UB_12      0.0328577000
_diffrn_orient_matrix_UB_13      0.0174726000
_diffrn_orient_matrix_UB_21      0.0097351000
_diffrn_orient_matrix_UB_22      0.0480670000
_diffrn_orient_matrix_UB_23      -0.0123817000
_diffrn_orient_matrix_UB_31      -0.1117864000
_diffrn_orient_matrix_UB_32      0.0110572000
_diffrn_orient_matrix_UB_33      0.0020959000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2898
_reflns_number_total             4981
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4981
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1700
_refine_ls_R_factor_gt           0.1175
_refine_ls_restrained_S_all      1.072
_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)+(0.0866P)²+4.0216P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2527
_refine_ls_wR_factor_ref         0.2823
_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:
 C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C14(H14), C24(H24), C26(H26), C13(H13), C25(H25),
 C28(H28), C27(H27), C4(H4), C7(H7), C6(H6), C5(H5)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C22(H22A,H22B,H22C)
;
_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 0.5757(5) 0.6351(3) 0.62690(10) 0.0535(9) Uani 1 1 d . . . . .
O2 O 0.0188(5) 0.5210(3) 0.73843(9) 0.0561(9) Uani 1 1 d . . . . .
N2 N 0.8134(5) 0.5374(3) 0.58744(10) 0.0418(8) Uani 1 1 d . . . . .
O4 O -0.4722(5) 0.4231(3) 0.77510(13) 0.0729(11) Uani 1 1 d . . . . .
N1 N 1.1195(6) 0.6297(3) 0.55929(11) 0.0485(9) Uani 1 1 d . . . . .
O3 O -0.1556(6) 0.3356(4) 0.77933(13) 0.0797(12) Uani 1 1 d . . . . .
C9 C 1.0727(7) 0.4330(4) 0.54848(12) 0.0405(10) Uani 1 1 d . . . . .
C1 C 0.9996(6) 0.5414(4) 0.56546(11) 0.0395(10) Uani 1 1 d . . . . .
C10 C 0.9512(7) 0.3376(4) 0.55203(13) 0.0475(11) Uani 1 1 d . . . . .
H10 H 0.8181 0.3411 0.5644 0.057 Uiso 1 1 calc R . . . .
C2 C 0.7492(7) 0.6312(4) 0.60310(12) 0.0429(10) Uani 1 1 d . . . . .
C11 C 1.0243(8) 0.2358(4) 0.53733(14) 0.0544(12) Uani 1 1 d . . . . .
H11 H 0.9387 0.1724 0.5399 0.065 Uiso 1 1 calc R . . . .
C21 C -0.2612(8) 0.4190(4) 0.77314(14) 0.0534(12) Uani 1 1 d . . . . .
C20 C -0.1658(7) 0.5328(4) 0.76186(14) 0.0505(12) Uani 1 1 d . . . . .
H20 H -0.2747 0.5748 0.7461 0.061 Uiso 1 1 calc R . . . .
C16 C 0.4663(7) 0.5314(4) 0.63530(13) 0.0470(11) Uani 1 1 d . . . . .
H16A H 0.5672 0.4771 0.6466 0.056 Uiso 1 1 calc R . . . .
H16B H 0.4019 0.5008 0.6106 0.056 Uiso 1 1 calc R . . . .
C12 C 1.2226(8) 0.2269(4) 0.51886(13) 0.0519(12) Uani 1 1 d . . . . .
C14 C 1.2713(7) 0.4248(4) 0.52950(13) 0.0500(11) Uani 1 1 d . . . . .
H14 H 1.3556 0.4885 0.5265 0.060 Uiso 1 1 calc R . . . .
C23 C -0.1103(7) 0.5977(4) 0.80005(13) 0.0455(11) Uani 1 1 d . . . . .
C17 C 0.2933(7) 0.5582(4) 0.66547(13) 0.0507(12) Uani 1 1 d . . . . .
H17A H 0.3600 0.5898 0.6898 0.061 Uiso 1 1 calc R . . . .
H17B H 0.1953 0.6136 0.6539 0.061 Uiso 1 1 calc R . . . .
C8 C 1.0490(8) 0.7289(4) 0.57539(13) 0.0516(12) Uani 1 1 d . . . . .
C24 C -0.2636(8) 0.6655(4) 0.81743(15) 0.0594(13) Uani 1 1 d . . . . .
H24 H -0.4006 0.6714 0.8054 0.071 Uiso 1 1 calc R . . . .
C3 C 0.8572(8) 0.7355(4) 0.59758(13) 0.0492(11) Uani 1 1 d . . . . .
C26 C -0.0149(9) 0.7173(4) 0.87084(15) 0.0606(13) Uani 1 1 d . . . . .
H26 H 0.0163 0.7560 0.8947 0.073 Uiso 1 1 calc R . . . .
C13 C 1.3441(7) 0.3239(4) 0.51511(14) 0.0519(12) Uani 1 1 d . . . . .
H13 H 1.4771 0.3205 0.5027 0.062 Uiso 1 1 calc R . . . .
C25 C -0.2145(9) 0.7247(4) 0.85253(16) 0.0618(13) Uani 1 1 d . . . . .
H25 H -0.3191 0.7701 0.8638 0.074 Uiso 1 1 calc R . . . .
C18 C 0.1680(8) 0.4553(4) 0.67642(15) 0.0622(14) Uani 1 1 d . . . . .
H18A H 0.2606 0.4070 0.6928 0.075 Uiso 1 1 calc R . . . .
H18B H 0.1300 0.4151 0.6517 0.075 Uiso 1 1 calc R . . . .
C19 C -0.0353(9) 0.4782(5) 0.69920(14) 0.0684(15) Uani 1 1 d . . . . .
H19A H -0.1238 0.5320 0.6844 0.082 Uiso 1 1 calc R . . . .
H19B H -0.1178 0.4097 0.7018 0.082 Uiso 1 1 calc R . . . .
C28 C 0.0934(8) 0.5909(4) 0.81835(16) 0.0586(13) Uani 1 1 d . . . . .
H28 H 0.1991 0.5458 0.8072 0.070 Uiso 1 1 calc R . . . .
C27 C 0.1383(9) 0.6519(5) 0.85339(16) 0.0650(14) Uani 1 1 d . . . . .
H27 H 0.2759 0.6481 0.8653 0.078 Uiso 1 1 calc R . . . .
C4 C 0.7880(9) 0.8382(4) 0.61375(15) 0.0629(14) Uani 1 1 d . . . . .
H4 H 0.6603 0.8421 0.6280 0.075 Uiso 1 1 calc R . . . .
C7 C 1.1722(10) 0.8266(5) 0.57075(17) 0.0735(17) Uani 1 1 d . . . . .
H7 H 1.3004 0.8243 0.5567 0.088 Uiso 1 1 calc R . . . .
C6 C 1.1028(12) 0.9248(5) 0.58700(18) 0.089(2) Uani 1 1 d . . . . .
H6 H 1.1853 0.9890 0.5839 0.107 Uiso 1 1 calc R . . . .
C5 C 0.9096(11) 0.9311(5) 0.60835(18) 0.0835(19) Uani 1 1 d . . . . .
H5 H 0.8648 0.9993 0.6188 0.100 Uiso 1 1 calc R . . . .
C15 C 1.3056(10) 0.1166(5) 0.50334(18) 0.0774(18) Uani 1 1 d . . . . .
H15A H 1.4341 0.0960 0.5184 0.116 Uiso 1 1 calc GR . . . .
H15B H 1.3382 0.1235 0.4751 0.116 Uiso 1 1 calc GR . . . .
H15C H 1.1974 0.0600 0.5066 0.116 Uiso 1 1 calc GR . . . .
C22 C -0.5831(9) 0.3193(5) 0.7853(2) 0.089(2) Uani 1 1 d . . . . .
H22A H -0.5558 0.2639 0.7650 0.134 Uiso 1 1 calc GR . . . .
H22B H -0.7357 0.3328 0.7864 0.134 Uiso 1 1 calc GR . . . .
H22C H -0.5308 0.2929 0.8112 0.134 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.346(5) . ?
O1 C16 1.443(5) . ?
O2 C20 1.402(5) . ?
O2 C19 1.424(6) . ?
N2 C1 1.377(5) . ?
N2 C2 1.300(5) . ?
O4 C21 1.311(6) . ?
O4 C22 1.462(6) . ?
N1 C1 1.310(5) . ?
N1 C8 1.375(6) . ?
O3 C21 1.206(6) . ?
C9 C1 1.487(6) . ?
C9 C10 1.373(6) . ?
C9 C14 1.396(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.390(6) . ?
C2 C3 1.429(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.388(6) . ?
C21 C20 1.534(7) . ?
C20 H20 0.9800 . ?
C20 C23 1.512(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.514(5) . ?
C12 C13 1.389(7) . ?
C12 C15 1.510(7) . ?
C14 H14 0.9300 . ?
C14 C13 1.377(6) . ?
C23 C24 1.383(6) . ?
C23 C28 1.388(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.504(7) . ?
C8 C3 1.412(6) . ?
C8 C7 1.406(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.384(7) . ?
C3 C4 1.410(7) . ?
C26 H26 0.9300 . ?
C26 C25 1.366(7) . ?
C26 C27 1.367(7) . ?
C13 H13 0.9300 . ?
C25 H25 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.506(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C28 H28 0.9300 . ?
C28 C27 1.389(7) . ?
C27 H27 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.357(8) . ?
C7 H7 0.9300 . ?
C7 C6 1.364(8) . ?
C6 H6 0.9300 . ?
C6 C5 1.405(8) . ?
C5 H5 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 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
C2 O1 C16 117.8(3) . . ?
C20 O2 C19 111.1(3) . . ?
C2 N2 C1 116.6(4) . . ?
C21 O4 C22 117.0(4) . . ?
C1 N1 C8 116.7(4) . . ?
C10 C9 C1 121.3(4) . . ?
C10 C9 C14 118.1(4) . . ?
C14 C9 C1 120.6(4) . . ?
N2 C1 C9 115.8(4) . . ?
N1 C1 N2 126.4(4) . . ?
N1 C1 C9 117.8(3) . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 120.9(4) . . ?
C11 C10 H10 119.5 . . ?
O1 C2 C3 115.2(4) . . ?
N2 C2 O1 121.2(4) . . ?
N2 C2 C3 123.6(4) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.3(4) . . ?
C12 C11 H11 119.4 . . ?
O4 C21 C20 111.6(4) . . ?
O3 C21 O4 124.0(5) . . ?
O3 C21 C20 124.3(4) . . ?
O2 C20 C21 111.6(4) . . ?
O2 C20 H20 108.6 . . ?
O2 C20 C23 109.8(4) . . ?
C21 C20 H20 108.6 . . ?
C23 C20 C21 109.6(4) . . ?
C23 C20 H20 108.6 . . ?
O1 C16 H16A 110.4 . . ?
O1 C16 H16B 110.4 . . ?
O1 C16 C17 106.7(4) . . ?
H16A C16 H16B 108.6 . . ?
C17 C16 H16A 110.4 . . ?
C17 C16 H16B 110.4 . . ?
C11 C12 C13 117.5(4) . . ?
C11 C12 C15 121.9(5) . . ?
C13 C12 C15 120.7(4) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 C9 121.0(4) . . ?
C13 C14 H14 119.5 . . ?
C24 C23 C20 120.1(4) . . ?
C24 C23 C28 118.7(4) . . ?
C28 C23 C20 121.2(4) . . ?
C16 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 C16 111.2(4) . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
N1 C8 C3 121.8(4) . . ?
N1 C8 C7 119.8(4) . . ?
C7 C8 C3 118.4(4) . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(5) . . ?
C25 C24 H24 119.8 . . ?
C8 C3 C2 114.8(4) . . ?
C4 C3 C2 124.4(4) . . ?
C4 C3 C8 120.8(4) . . ?
C25 C26 H26 120.6 . . ?
C25 C26 C27 118.7(5) . . ?
C27 C26 H26 120.6 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.3(4) . . ?
C14 C13 H13 119.4 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.0(5) . . ?
C26 C25 H25 119.5 . . ?
C17 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
C17 C18 C19 114.4(4) . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
O2 C19 C18 109.7(4) . . ?
O2 C19 H19A 109.7 . . ?
O2 C19 H19B 109.7 . . ?
C18 C19 H19A 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C23 C28 H28 120.2 . . ?
C23 C28 C27 119.6(4) . . ?
C27 C28 H28 120.2 . . ?
C26 C27 C28 121.5(5) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.3(5) . . ?
C5 C4 H4 120.3 . . ?
C8 C7 H7 120.1 . . ?
C6 C7 C8 119.7(5) . . ?
C6 C7 H7 120.1 . . ?
C7 C6 H6 119.2 . . ?
C7 C6 C5 121.6(5) . . ?
C5 C6 H6 119.2 . . ?
C4 C5 C6 120.2(5) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

_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 3.284
_oxdiff_exptl_absorpt_empirical_full_min 0.385
