# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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. 
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data_ra9_1_a
_database_code_depnum_ccdc_archive 'CCDC 2492718'
loop_
_audit_author_name
_audit_author_address
'Manish Mishra'
;CSIR National Chemical Laboratory (NCL) Pune
India
;
_audit_update_record             
;
2025-10-01 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_audit_creation_date             2024-09-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H20 O4'
_chemical_formula_sum            'C21 H20 O4'
_chemical_formula_weight         336.37
_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'
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/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                   4.6803(9)
_cell_length_b                   40.269(7)
_cell_length_c                   9.2487(17)
_cell_angle_alpha                90
_cell_angle_beta                 96.433(5)
_cell_angle_gamma                90
_cell_volume                     1732.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5141
_cell_measurement_temperature    299.00
_cell_measurement_theta_max      22.46
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1564 before and 0.0992 after correction.
The Ratio of minimum to maximum transmission is 0.6562.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1026
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            32841
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.087
_diffrn_reflns_theta_max         25.087
_diffrn_reflns_theta_min         2.023
_diffrn_ambient_temperature      299.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2069
_reflns_number_total             3070
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.188
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3070
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1364
_refine_ls_R_factor_gt           0.0962
_refine_ls_restrained_S_all      1.135
_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)+(0.0775P)²+2.1505P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2232
_refine_ls_wR_factor_ref         0.2463
_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 Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C17(H17),
 C18(H18)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.5206(7) 0.49955(7) 0.7427(4) 0.0773(10) Uani 1 1 d . . . . .
C1 C 0.5070(9) 0.53309(10) 0.7203(5) 0.0579(11) Uani 1 1 d . . . . .
C2 C 0.3204(9) 0.54861(11) 0.6188(5) 0.0623(12) Uani 1 1 d . . . . .
H2 H 0.187816 0.536415 0.557960 0.075 Uiso 1 1 calc R U . . .
O2 O 0.8820(6) 0.53335(7) 0.9081(4) 0.0692(9) Uani 1 1 d . . . . .
O3 O -0.0284(9) 0.59779(9) 0.4098(4) 0.0944(13) Uani 1 1 d . . . . .
C3 C 0.3314(9) 0.58349(10) 0.6073(5) 0.0567(11) Uani 1 1 d . . . . .
C4 C 0.5256(9) 0.60149(10) 0.6975(5) 0.0522(10) Uani 1 1 d . . . . .
O4 O 0.2951(7) 0.86326(8) 0.5553(4) 0.0815(11) Uani 1 1 d . . . . .
C5 C 0.7173(9) 0.58579(11) 0.8011(5) 0.0564(11) Uani 1 1 d . . . . .
H5 H 0.848311 0.598133 0.862229 0.068 Uiso 1 1 calc R U . . .
C6 C 0.7105(9) 0.55151(11) 0.8121(5) 0.0564(11) Uani 1 1 d . . . . .
C9 C 0.4959(10) 0.63841(10) 0.6692(5) 0.0598(12) Uani 1 1 d . . . . .
H9A H 0.445297 0.650126 0.754326 0.072 Uiso 1 1 calc R U . . .
H9B H 0.671976 0.647720 0.640193 0.072 Uiso 1 1 calc R U . . .
C8 C 0.2552(9) 0.63985(11) 0.5464(5) 0.0611(12) Uani 1 1 d . . . . .
C7 C 0.1587(10) 0.60541(11) 0.5072(5) 0.0632(12) Uani 1 1 d . . . . .
C10 C 0.1292(10) 0.66718(11) 0.4834(5) 0.0656(13) Uani 1 1 d . . . . .
H10 H -0.021347 0.663926 0.410204 0.079 Uiso 1 1 calc R U . . .
C11 C 0.2081(10) 0.70090(11) 0.5200(5) 0.0651(12) Uani 1 1 d . . . . .
H11 H 0.360029 0.704276 0.592337 0.078 Uiso 1 1 calc R U . . .
C12 C 0.0794(11) 0.72772(12) 0.4578(6) 0.0728(14) Uani 1 1 d . . . . .
H12 H -0.071117 0.723639 0.385495 0.087 Uiso 1 1 calc R U . . .
C13 C 0.1440(10) 0.76228(11) 0.4885(5) 0.0587(11) Uani 1 1 d . . . . .
C14 C -0.0003(12) 0.78670(12) 0.4048(7) 0.0910(19) Uani 1 1 d . . . . .
H14 H -0.139155 0.780685 0.329481 0.109 Uiso 1 1 calc R U . . .
C15 C 0.0574(12) 0.81967(12) 0.4308(7) 0.0914(19) Uani 1 1 d . . . . .
H15 H -0.042110 0.835522 0.371874 0.110 Uiso 1 1 calc R U . . .
C16 C 0.2557(10) 0.82982(11) 0.5403(5) 0.0647(12) Uani 1 1 d . . . . .
C17 C 0.4022(13) 0.80589(13) 0.6255(6) 0.0850(17) Uani 1 1 d . . . . .
H17 H 0.538972 0.812032 0.701517 0.102 Uiso 1 1 calc R U . . .
C18 C 0.3451(13) 0.77297(13) 0.5974(7) 0.0925(18) Uani 1 1 d . . . . .
H18 H 0.447863 0.757153 0.655186 0.111 Uiso 1 1 calc R U . . .
C19 C 0.5111(12) 0.87492(12) 0.6646(6) 0.0833(16) Uani 1 1 d . . . . .
H19A H 0.695925 0.867101 0.643871 0.125 Uiso 1 1 calc R U . . .
H19B H 0.472063 0.866751 0.757891 0.125 Uiso 1 1 calc R U . . .
H19C H 0.510512 0.898760 0.665557 0.125 Uiso 1 1 calc R U . . .
C20 C 0.2912(10) 0.47989(11) 0.6752(6) 0.0758(14) Uani 1 1 d . . . . .
H20A H 0.278985 0.482592 0.571530 0.114 Uiso 1 1 calc R U . . .
H20B H 0.113847 0.486835 0.708774 0.114 Uiso 1 1 calc R U . . .
H20C H 0.325779 0.456958 0.699562 0.114 Uiso 1 1 calc R U . . .
C21 C 1.0866(10) 0.54999(12) 1.0086(6) 0.0733(14) Uani 1 1 d . . . . .
H21A H 1.209283 0.563476 0.956221 0.110 Uiso 1 1 calc R U . . .
H21B H 1.200628 0.533887 1.065798 0.110 Uiso 1 1 calc R U . . .
H21C H 0.987839 0.563804 1.071450 0.110 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 C1 1.367(5) . ?
O1 C20 1.421(5) . ?
C1 C2 1.361(6) . ?
C1 C6 1.413(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.410(6) . ?
O2 C6 1.344(5) . ?
O2 C21 1.425(5) . ?
O3 C7 1.223(5) . ?
C3 C4 1.371(6) . ?
C3 C7 1.457(6) . ?
C4 C5 1.389(6) . ?
C4 C9 1.513(6) . ?
O4 C16 1.364(5) . ?
O4 C19 1.427(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.385(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C8 1.508(6) . ?
C8 C7 1.491(6) . ?
C8 C10 1.349(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.438(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.335(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.445(6) . ?
C13 C14 1.380(6) . ?
C13 C18 1.369(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.371(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.357(7) . ?
C16 C17 1.378(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.371(7) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
C1 O1 C20 117.6(4) . . ?
O1 C1 C6 114.2(4) . . ?
C2 C1 O1 125.0(4) . . ?
C2 C1 C6 120.7(4) . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 118.9(4) . . ?
C3 C2 H2 120.5 . . ?
C6 O2 C21 118.9(3) . . ?
C2 C3 C7 129.0(4) . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 C7 110.4(4) . . ?
C3 C4 C5 120.8(4) . . ?
C3 C4 C9 111.9(4) . . ?
C5 C4 C9 127.3(4) . . ?
C16 O4 C19 118.3(4) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 119.1(4) . . ?
C6 C5 H5 120.5 . . ?
O2 C6 C1 115.1(4) . . ?
O2 C6 C5 125.0(4) . . ?
C5 C6 C1 119.9(4) . . ?
C4 C9 H9A 111.3 . . ?
C4 C9 H9B 111.3 . . ?
H9A C9 H9B 109.2 . . ?
C8 C9 C4 102.4(4) . . ?
C8 C9 H9A 111.3 . . ?
C8 C9 H9B 111.3 . . ?
C7 C8 C9 109.1(4) . . ?
C10 C8 C9 127.6(4) . . ?
C10 C8 C7 123.2(4) . . ?
O3 C7 C3 128.1(4) . . ?
O3 C7 C8 125.8(4) . . ?
C3 C7 C8 106.1(4) . . ?
C8 C10 H10 117.3 . . ?
C8 C10 C11 125.5(4) . . ?
C11 C10 H10 117.3 . . ?
C10 C11 H11 117.6 . . ?
C12 C11 C10 124.8(5) . . ?
C12 C11 H11 117.6 . . ?
C11 C12 H12 115.8 . . ?
C11 C12 C13 128.3(5) . . ?
C13 C12 H12 115.8 . . ?
C14 C13 C12 119.8(4) . . ?
C18 C13 C12 124.0(4) . . ?
C18 C13 C14 116.2(4) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.2(5) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.8(5) . . ?
C16 C15 H15 119.1 . . ?
O4 C16 C17 125.4(5) . . ?
C15 C16 O4 116.5(4) . . ?
C15 C16 C17 118.1(4) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.6(5) . . ?
C18 C17 H17 120.2 . . ?
C13 C18 C17 123.1(5) . . ?
C13 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O1 C20 H20A 109.5 . . ?
O1 C20 H20B 109.5 . . ?
O1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2 C21 H21A 109.5 . . ?
O2 C21 H21B 109.5 . . ?
O2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -179.7(4) . . . . ?
O1 C1 C6 O2 -0.9(6) . . . . ?
O1 C1 C6 C5 -179.4(4) . . . . ?
C1 C2 C3 C4 -0.4(7) . . . . ?
C1 C2 C3 C7 179.1(4) . . . . ?
C2 C1 C6 O2 179.8(4) . . . . ?
C2 C1 C6 C5 1.3(7) . . . . ?
C2 C3 C4 C5 0.6(7) . . . . ?
C2 C3 C4 C9 -178.6(4) . . . . ?
C2 C3 C7 O3 -1.8(9) . . . . ?
C2 C3 C7 C8 178.3(4) . . . . ?
C3 C4 C5 C6 0.2(6) . . . . ?
C3 C4 C9 C8 -0.6(5) . . . . ?
C4 C3 C7 O3 177.8(5) . . . . ?
C4 C3 C7 C8 -2.1(5) . . . . ?
C4 C5 C6 C1 -1.1(7) . . . . ?
C4 C5 C6 O2 -179.4(4) . . . . ?
C4 C9 C8 C7 -0.7(5) . . . . ?
C4 C9 C8 C10 176.0(5) . . . . ?
O4 C16 C17 C18 -179.0(5) . . . . ?
C5 C4 C9 C8 -179.8(4) . . . . ?
C6 C1 C2 C3 -0.5(7) . . . . ?
C9 C4 C5 C6 179.3(4) . . . . ?
C9 C8 C7 O3 -178.2(5) . . . . ?
C9 C8 C7 C3 1.7(5) . . . . ?
C9 C8 C10 C11 1.8(8) . . . . ?
C8 C10 C11 C12 -179.3(5) . . . . ?
C7 C3 C4 C5 -179.0(4) . . . . ?
C7 C3 C4 C9 1.7(5) . . . . ?
C7 C8 C10 C11 178.1(5) . . . . ?
C10 C8 C7 O3 4.9(8) . . . . ?
C10 C8 C7 C3 -175.2(4) . . . . ?
C10 C11 C12 C13 179.7(5) . . . . ?
C11 C12 C13 C14 175.3(6) . . . . ?
C11 C12 C13 C18 -4.4(9) . . . . ?
C12 C13 C14 C15 -179.7(6) . . . . ?
C12 C13 C18 C17 -179.6(6) . . . . ?
C13 C14 C15 C16 -0.7(10) . . . . ?
C14 C13 C18 C17 0.7(9) . . . . ?
C14 C15 C16 O4 179.8(6) . . . . ?
C14 C15 C16 C17 0.5(9) . . . . ?
C15 C16 C17 C18 0.2(9) . . . . ?
C16 C17 C18 C13 -0.9(10) . . . . ?
C18 C13 C14 C15 0.0(9) . . . . ?
C19 O4 C16 C15 -177.1(5) . . . . ?
C19 O4 C16 C17 2.1(8) . . . . ?
C20 O1 C1 C2 -12.4(7) . . . . ?
C20 O1 C1 C6 168.4(4) . . . . ?
C21 O2 C6 C1 -177.8(4) . . . . ?
C21 O2 C6 C5 0.7(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ra10_a
_database_code_depnum_ccdc_archive 'CCDC 2492719'
loop_
_audit_author_name
_audit_author_address
'Manish Mishra'
;CSIR National Chemical Laboratory (NCL) Pune
India
;
_audit_update_record             
;
2025-10-01 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_audit_creation_date             2025-09-18
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H17 O4'
_chemical_formula_sum            'C19 H17 O4'
_chemical_formula_weight         309.32
_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'
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/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                   4.8459(8)
_cell_length_b                   35.354(6)
_cell_length_c                   9.1074(15)
_cell_angle_alpha                90
_cell_angle_beta                 97.576(5)
_cell_angle_gamma                90
_cell_volume                     1546.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2412
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.4903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1588 before and 0.1009 after correction.
The Ratio of minimum to maximum transmission is 0.6580.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1492
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            33608
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.732
_diffrn_reflns_theta_max         24.732
_diffrn_reflns_theta_min         2.304
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1350
_reflns_number_total             2655
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         2655
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.0595
_refine_ls_restrained_S_all      1.060
_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)+(0.0852P)²+0.7756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.2108
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C14-C15 \\sim C14-C15A
 with sigma of 0.02
 C14-C13 \\sim C14-C13A
 with sigma of 0.02
 C15-C16 \\sim C15A-C16A
 with sigma of 0.02
 C16-C11 \\sim C16A-C11
 with sigma of 0.02
 C11-C12 \\sim C11-C12A
 with sigma of 0.02
 C12-C13 \\sim C12A-C13A
 with sigma of 0.02
 C14-C16 \\sim C14-C16A
 with sigma of 0.04
 C14-C12 \\sim C14-C12A
 with sigma of 0.04
 C15-C11 \\sim C15A-C11
 with sigma of 0.04
 C11-C13 \\sim C11-C13A
 with sigma of 0.04
3. Others
 Fixed Sof: C15(0.5) H15(0.5) C16(0.5) H16(0.5) C12(0.5) H12(0.5) C13(0.5)
 H13(0.5) C12A(0.5) H12A(0.5) C13A(0.5) H13A(0.5) C15A(0.5) H15A(0.5) C16A(0.5)
 H16A(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C9(H9), C15(H15), C16(H16), C10(H10), C12(H12), C13(H13),
 C12A(H12A), C13A(H13A), C15A(H15A), C16A(H16A)
4.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.4819(6) 0.49962(7) 0.2613(3) 0.0869(10) Uani 1 1 d . . . . .
C1 C 0.4954(8) 0.53788(10) 0.2810(4) 0.0644(10) Uani 1 1 d . . . . .
O2 O 0.1170(5) 0.53728(7) 0.0950(3) 0.0750(8) Uani 1 1 d . . . . .
C2 C 0.6846(8) 0.55630(10) 0.3810(4) 0.0683(11) Uani 1 1 d . . . . .
H2 H 0.818614 0.542779 0.442076 0.082 Uiso 1 1 calc R U . . .
C3 C 0.6734(7) 0.59551(10) 0.3898(4) 0.0584(10) Uani 1 1 d . . . . .
O3 O 1.0404(6) 0.61240(8) 0.5832(3) 0.0924(10) Uani 1 1 d . . . . .
C4 C 0.4774(7) 0.61587(10) 0.2996(4) 0.0563(9) Uani 1 1 d . . . . .
O4 O 0.7159(6) 0.84706(7) 0.4430(3) 0.0851(9) Uani 1 1 d . . . . .
C5 C 0.2834(7) 0.59745(10) 0.1979(4) 0.0590(10) Uani 1 1 d . . . . .
H5 H 0.150304 0.611167 0.136978 0.071 Uiso 1 1 calc R U . . .
C14 C 0.7420(8) 0.80893(11) 0.4523(4) 0.0633(10) Uani 1 1 d D . . . .
C7 C 0.8495(8) 0.62097(11) 0.4875(4) 0.0656(10) Uani 1 1 d . . . . .
C6 C 0.2918(7) 0.55872(10) 0.1890(4) 0.0582(10) Uani 1 1 d . . . . .
C8 C 0.7526(8) 0.66021(11) 0.4470(4) 0.0607(10) Uani 1 1 d . . . . .
C9 C 0.5085(8) 0.65757(10) 0.3271(4) 0.0701(11) Uani 1 1 d . . . . .
H9 H 0.402106 0.677155 0.280920 0.084 Uiso 1 1 calc R U . . .
C15 C 0.634(3) 0.7844(3) 0.3467(11) 0.066(3) Uani 0.5 1 d D . P A 1
H15 H 0.528345 0.793296 0.260906 0.079 Uiso 0.5 1 calc R U P A 1
C16 C 0.679(2) 0.7464(3) 0.3663(11) 0.068(3) Uani 0.5 1 d D . P A 1
H16 H 0.606854 0.730214 0.290397 0.082 Uiso 0.5 1 calc R U P A 1
C17 C 0.5067(10) 0.86259(12) 0.3360(5) 0.0872(13) Uani 1 1 d . . . . .
H17A H 0.535574 0.854143 0.239057 0.131 Uiso 1 1 calc R U . . .
H17B H 0.516285 0.889703 0.340029 0.131 Uiso 1 1 calc R U . . .
H17C H 0.326847 0.854432 0.356733 0.131 Uiso 1 1 calc R U . . .
C18 C 0.7088(9) 0.47757(11) 0.3301(5) 0.0865(14) Uani 1 1 d . . . . .
H18A H 0.877435 0.485505 0.294480 0.130 Uiso 1 1 calc R U . . .
H18B H 0.675452 0.451350 0.306780 0.130 Uiso 1 1 calc R U . . .
H18C H 0.726575 0.480989 0.435524 0.130 Uiso 1 1 calc R U . . .
C19 C -0.0897(9) 0.55654(11) -0.0049(5) 0.0778(12) Uani 1 1 d . . . . .
H19A H 0.000031 0.572596 -0.069230 0.117 Uiso 1 1 calc R U . . .
H19B H -0.204286 0.571610 0.050606 0.117 Uiso 1 1 calc R U . . .
H19C H -0.203361 0.538321 -0.063039 0.117 Uiso 1 1 calc R U . . .
C10 C 0.8794(8) 0.69058(11) 0.5129(4) 0.0653(11) Uani 1 1 d . . . . .
H10 H 1.027541 0.684987 0.585365 0.078 Uiso 1 1 calc R U . . .
C11 C 0.8257(8) 0.73069(10) 0.4910(4) 0.0577(9) Uani 1 1 d D . . . .
C12 C 0.932(2) 0.7564(3) 0.6016(10) 0.064(3) Uani 0.5 1 d D . P A 1
H12 H 1.034239 0.747350 0.688131 0.076 Uiso 0.5 1 calc R U P A 1
C13 C 0.888(2) 0.7947(3) 0.5846(11) 0.067(3) Uani 0.5 1 d D . P A 1
H13 H 0.955598 0.811247 0.660554 0.081 Uiso 0.5 1 calc R U P A 1
C12A C 1.0353(19) 0.7567(3) 0.5355(10) 0.064(3) Uani 0.5 1 d D . P A 2
H12A H 1.207229 0.747881 0.579716 0.076 Uiso 0.5 1 calc R U P A 2
C13A C 0.997(2) 0.7948(3) 0.5164(12) 0.071(3) Uani 0.5 1 d D . P A 2
H13A H 1.143335 0.811283 0.546548 0.086 Uiso 0.5 1 calc R U P A 2
C15A C 0.538(2) 0.7842(3) 0.3996(13) 0.066(3) Uani 0.5 1 d D . P A 2
H15A H 0.370872 0.793133 0.349958 0.079 Uiso 0.5 1 calc R U P A 2
C16A C 0.579(2) 0.7458(3) 0.4196(12) 0.067(3) Uani 0.5 1 d D . P A 2
H16A H 0.435659 0.729384 0.383947 0.080 Uiso 0.5 1 calc R U P A 2


_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 C1 1.365(4) . ?
O1 C18 1.424(4) . ?
C1 C2 1.369(5) . ?
C1 C6 1.414(5) . ?
O2 C6 1.354(4) . ?
O2 C19 1.433(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(5) . ?
C3 C4 1.374(5) . ?
C3 C7 1.460(5) . ?
O3 C7 1.222(4) . ?
C4 C5 1.391(5) . ?
C4 C9 1.500(5) . ?
O4 C14 1.356(4) . ?
O4 C17 1.421(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.373(5) . ?
C14 C15 1.348(10) . ?
C14 C13 1.408(9) . ?
C14 C13A 1.391(9) . ?
C14 C15A 1.359(11) . ?
C7 C8 1.495(5) . ?
C8 C9 1.503(5) . ?
C8 C10 1.339(5) . ?
C9 H9 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.370(11) . ?
C16 H16 0.9300 . ?
C16 C11 1.374(10) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C10 H10 0.9300 . ?
C10 C11 1.451(5) . ?
C11 C12 1.404(8) . ?
C11 C12A 1.391(9) . ?
C11 C16A 1.390(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.378(10) . ?
C13 H13 0.9300 . ?
C12A H12A 0.9300 . ?
C12A C13A 1.366(10) . ?
C13A H13A 0.9300 . ?
C15A H15A 0.9300 . ?
C15A C16A 1.380(11) . ?
C16A H16A 0.9300 . ?

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
C1 O1 C18 117.7(3) . . ?
O1 C1 C2 125.1(3) . . ?
O1 C1 C6 114.9(3) . . ?
C2 C1 C6 120.0(3) . . ?
C6 O2 C19 117.5(3) . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C7 128.8(3) . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 C7 110.1(3) . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 C9 111.6(3) . . ?
C5 C4 C9 128.0(3) . . ?
C14 O4 C17 118.6(3) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 H5 120.5 . . ?
O4 C14 C13 116.1(5) . . ?
O4 C14 C13A 117.1(5) . . ?
O4 C14 C15A 124.1(6) . . ?
C15 C14 O4 124.8(6) . . ?
C15 C14 C13 119.1(7) . . ?
C15A C14 C13A 118.8(7) . . ?
C3 C7 C8 106.4(3) . . ?
O3 C7 C3 127.5(4) . . ?
O3 C7 C8 126.1(3) . . ?
O2 C6 C1 114.4(3) . . ?
O2 C6 C5 125.1(3) . . ?
C5 C6 C1 120.5(3) . . ?
C7 C8 C9 108.3(3) . . ?
C10 C8 C7 121.5(3) . . ?
C10 C8 C9 130.2(3) . . ?
C4 C9 C8 103.5(3) . . ?
C4 C9 H9 128.2 . . ?
C8 C9 H9 128.2 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(10) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 117.9 . . ?
C15 C16 C11 124.1(10) . . ?
C11 C16 H16 117.9 . . ?
O4 C17 H17A 109.5 . . ?
O4 C17 H17B 109.5 . . ?
O4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C19 H19A 109.5 . . ?
O2 C19 H19B 109.5 . . ?
O2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C8 C10 H10 114.4 . . ?
C8 C10 C11 131.2(4) . . ?
C11 C10 H10 114.4 . . ?
C16 C11 C10 124.9(5) . . ?
C16 C11 C12 115.6(7) . . ?
C12 C11 C10 119.4(5) . . ?
C12A C11 C10 119.7(5) . . ?
C16A C11 C10 124.6(6) . . ?
C16A C11 C12A 115.6(7) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.3(8) . . ?
C13 C12 H12 119.3 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 119.9(8) . . ?
C12 C13 H13 120.0 . . ?
C11 C12A H12A 118.9 . . ?
C13A C12A C11 122.3(8) . . ?
C13A C12A H12A 118.9 . . ?
C14 C13A H13A 119.8 . . ?
C12A C13A C14 120.4(8) . . ?
C12A C13A H13A 119.8 . . ?
C14 C15A H15A 119.9 . . ?
C14 C15A C16A 120.1(10) . . ?
C16A C15A H15A 119.9 . . ?
C11 C16A H16A 118.7 . . ?
C15A C16A C11 122.6(10) . . ?
C15A C16A H16A 118.7 . . ?

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 C1 C2 C3 -179.7(4) . . . . ?
O1 C1 C6 O2 -0.5(5) . . . . ?
O1 C1 C6 C5 -179.9(3) . . . . ?
C1 C2 C3 C4 -0.3(6) . . . . ?
C1 C2 C3 C7 179.4(4) . . . . ?
C2 C1 C6 O2 -180.0(3) . . . . ?
C2 C1 C6 C5 0.6(6) . . . . ?
C2 C3 C4 C5 0.6(6) . . . . ?
C2 C3 C4 C9 -179.0(3) . . . . ?
C2 C3 C7 O3 -1.3(7) . . . . ?
C2 C3 C7 C8 178.2(4) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
C3 C4 C9 C8 0.1(4) . . . . ?
C3 C7 C8 C9 2.0(4) . . . . ?
C3 C7 C8 C10 -177.4(3) . . . . ?
O3 C7 C8 C9 -178.4(4) . . . . ?
O3 C7 C8 C10 2.1(6) . . . . ?
C4 C3 C7 O3 178.5(4) . . . . ?
C4 C3 C7 C8 -2.0(4) . . . . ?
C4 C5 C6 C1 -0.4(5) . . . . ?
C4 C5 C6 O2 -179.8(3) . . . . ?
O4 C14 C15 C16 178.3(9) . . . . ?
O4 C14 C13 C12 -178.0(8) . . . . ?
O4 C14 C13A C12A 177.1(8) . . . . ?
O4 C14 C15A C16A -177.2(8) . . . . ?
C5 C4 C9 C8 -179.4(4) . . . . ?
C14 C15 C16 C11 1.9(19) . . . . ?
C14 C15A C16A C11 -0.9(18) . . . . ?
C7 C3 C4 C5 -179.2(3) . . . . ?
C7 C3 C4 C9 1.2(4) . . . . ?
C7 C8 C9 C4 -1.4(4) . . . . ?
C7 C8 C10 C11 179.1(4) . . . . ?
C6 C1 C2 C3 -0.2(6) . . . . ?
C8 C10 C11 C16 -20.0(9) . . . . ?
C8 C10 C11 C12 161.3(6) . . . . ?
C8 C10 C11 C12A -158.7(6) . . . . ?
C8 C10 C11 C16A 17.5(9) . . . . ?
C9 C4 C5 C6 179.3(4) . . . . ?
C9 C8 C10 C11 -0.2(7) . . . . ?
C15 C14 C13 C12 3.5(14) . . . . ?
C15 C16 C11 C10 -179.1(9) . . . . ?
C15 C16 C11 C12 -0.4(15) . . . . ?
C16 C11 C12 C13 0.5(13) . . . . ?
C17 O4 C14 C15 16.9(9) . . . . ?
C17 O4 C14 C13 -161.5(6) . . . . ?
C17 O4 C14 C13A 158.0(6) . . . . ?
C17 O4 C14 C15A -20.2(8) . . . . ?
C18 O1 C1 C2 -11.7(6) . . . . ?
C18 O1 C1 C6 168.9(4) . . . . ?
C19 O2 C6 C1 -178.1(3) . . . . ?
C19 O2 C6 C5 1.2(5) . . . . ?
C10 C8 C9 C4 178.0(4) . . . . ?
C10 C11 C12 C13 179.3(8) . . . . ?
C10 C11 C12A C13A 179.4(8) . . . . ?
C10 C11 C16A C15A -179.2(9) . . . . ?
C11 C12 C13 C14 -2.1(16) . . . . ?
C11 C12A C13A C14 0.8(16) . . . . ?
C13 C14 C15 C16 -3.3(15) . . . . ?
C12A C11 C16A C15A -2.8(14) . . . . ?
C13A C14 C15A C16A 4.6(15) . . . . ?
C15A C14 C13A C12A -4.6(14) . . . . ?
C16A C11 C12A C13A 2.9(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
