# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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. 
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data_ov_ray-203_auto
_database_code_depnum_ccdc_archive 'CCDC 2237438'
loop_
_audit_author_name
_audit_author_address
'Subhasish Ray'
;PhD
India
;
_audit_update_record             
;
2023-01-21 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;
_audit_creation_date             2023-01-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Ray
_chemical_formula_moiety         'C23 H17 F O2'
_chemical_formula_sum            'C23 H16 F O2'
_chemical_formula_weight         343.36
_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'
F F 0.0727 0.0534 '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                   8.03311(10)
_cell_length_b                   24.9979(3)
_cell_length_c                   8.69995(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.4412(12)
_cell_angle_gamma                90
_cell_volume                     1723.38(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12111
_cell_measurement_temperature    293
_cell_measurement_theta_max      33.3070
_cell_measurement_theta_min      3.2290
_shelx_estimated_absorpt_T_max   0.866
_shelx_estimated_absorpt_T_min   0.866
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  29.3
_exptl_absorpt_correction_T_min  2.3
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Abs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_preparation       MeOH
_exptl_crystal_recrystallization_method MeOH
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            16410
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.095
_diffrn_reflns_theta_min         3.536
_diffrn_ambient_temperature      293.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  
'CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022)'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_special_details          'H riding'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2758
_reflns_number_total             3126
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.154
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3126
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0702P)²+0.1825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1221
_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:
 C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C16(H16), C25(H25), C4(H4), C5(H5), C13(H13), C14(H14),
 C23(H23), C22(H22)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   mixed
_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
O21 O 0.90541(12) 0.37615(5) 0.66097(11) 0.0679(3) Uani 1 1 d . . . . .
F26 F 0.75491(15) 0.52379(5) -0.21764(14) 0.0972(4) Uani 1 1 d . . . . .
O19 O 0.35838(15) 0.30622(5) 0.89363(16) 0.0804(4) Uani 1 1 d . . . . .
C7 C 0.88324(16) 0.38336(5) 0.16903(14) 0.0455(3) Uani 1 1 d . . . . .
C2 C 0.83692(15) 0.36180(5) 0.30475(14) 0.0447(3) Uani 1 1 d . . . . .
C12 C 0.48075(16) 0.37116(6) 0.48871(16) 0.0530(3) Uani 1 1 d . . . . .
C3 C 0.87446(18) 0.30849(6) 0.34144(16) 0.0524(3) Uani 1 1 d . . . . .
H3 H 0.840404 0.293576 0.429172 0.063 Uiso 1 1 calc R U . . .
C17 C 0.60679(16) 0.36094(6) 0.61390(15) 0.0491(3) Uani 1 1 d . . . . .
C8 C 0.83173(16) 0.43880(5) 0.12241(16) 0.0509(3) Uani 1 1 d . . . . .
C18 C 0.77027(16) 0.37701(6) 0.57440(15) 0.0518(3) Uani 1 1 d . . . . .
C1 C 0.74324(17) 0.39690(6) 0.40482(15) 0.0526(3) Uani 1 1 d . . . . .
C6 C 0.97416(18) 0.35163(5) 0.07967(15) 0.0516(3) Uani 1 1 d . . . . .
H6 H 1.008376 0.365980 -0.008721 0.062 Uiso 1 1 calc R U . . .
C16 C 0.57604(17) 0.33912(6) 0.75330(17) 0.0528(3) Uani 1 1 d . . . . .
H16 H 0.663339 0.332528 0.835421 0.063 Uiso 1 1 calc R U . . .
C15 C 0.41035(18) 0.32759(6) 0.76494(19) 0.0576(4) Uani 1 1 d . . . . .
C25 C 0.81751(19) 0.45597(6) -0.03121(18) 0.0588(4) Uani 1 1 d . . . . .
H25 H 0.842719 0.432976 -0.108240 0.071 Uiso 1 1 calc R U . . .
C4 C 0.9613(2) 0.27730(6) 0.25010(17) 0.0586(4) Uani 1 1 d . . . . .
H4 H 0.984203 0.241633 0.275739 0.070 Uiso 1 1 calc R U . . .
C5 C 1.01389(19) 0.29921(6) 0.12090(16) 0.0573(4) Uani 1 1 d . . . . .
H5 H 1.076133 0.278724 0.061411 0.069 Uiso 1 1 calc R U . . .
C13 C 0.31458(18) 0.35962(6) 0.5033(2) 0.0627(4) Uani 1 1 d . . . . .
H13 H 0.227267 0.366313 0.421238 0.075 Uiso 1 1 calc R U . . .
C14 C 0.28146(18) 0.33830(6) 0.6397(2) 0.0660(4) Uani 1 1 d . . . . .
H14 H 0.170395 0.330715 0.649704 0.079 Uiso 1 1 calc R U . . .
C9 C 0.7933(2) 0.47403(6) 0.23584(18) 0.0617(4) Uani 1 1 d . . . . .
C11 C 0.54898(19) 0.39452(9) 0.35317(19) 0.0667(4) Uani 1 1 d . . . . .
C10 C 0.8112(2) 0.45415(6) 0.40121(18) 0.0676(4) Uani 1 1 d . . . . .
H10A H 0.749413 0.477490 0.460840 0.081 Uiso 1 1 calc R U . . .
H10B H 0.929216 0.454869 0.448761 0.081 Uiso 1 1 calc R U . . .
C24 C 0.7657(2) 0.50741(7) -0.0672(2) 0.0698(4) Uani 1 1 d . . . . .
C23 C 0.7254(3) 0.54253(7) 0.0397(3) 0.0837(5) Uani 1 1 d . . . . .
H23 H 0.688909 0.576956 0.010975 0.100 Uiso 1 1 calc R U . . .
C22 C 0.7403(3) 0.52563(7) 0.1927(2) 0.0830(5) Uani 1 1 d . . . . .
H22 H 0.714490 0.549190 0.268113 0.100 Uiso 1 1 calc R U . . .
C20 C 0.4847(3) 0.28659(8) 1.0139(2) 0.0853(5) Uani 1 1 d . . . . .
H20A H 0.544877 0.257934 0.974104 0.128 Uiso 1 1 calc R U . . .
H20B H 0.432744 0.273663 1.098525 0.128 Uiso 1 1 calc R U . . .
H20C H 0.561887 0.314910 1.050359 0.128 Uiso 1 1 calc R U . . .
H11A H 0.500(3) 0.4320(10) 0.327(3) 0.108(7) Uiso 1 1 d . . . . .
H11B H 0.514(3) 0.3739(9) 0.257(3) 0.099(7) Uiso 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
O21 C18 1.2157(16) . ?
F26 C24 1.3606(19) . ?
O19 C15 1.3662(19) . ?
O19 C20 1.420(2) . ?
C7 C2 1.4026(18) . ?
C7 C8 1.4836(18) . ?
C7 C6 1.3977(18) . ?
C2 C3 1.3919(19) . ?
C2 C1 1.5195(18) . ?
C12 C17 1.3838(18) . ?
C12 C13 1.392(2) . ?
C12 C11 1.498(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.381(2) . ?
C17 C18 1.4670(19) . ?
C17 C16 1.388(2) . ?
C8 C25 1.390(2) . ?
C8 C9 1.395(2) . ?
C18 C1 1.5382(19) . ?
C1 C11 1.553(2) . ?
C1 C10 1.534(2) . ?
C6 H6 0.9300 . ?
C6 C5 1.382(2) . ?
C16 H16 0.9300 . ?
C16 C15 1.382(2) . ?
C15 C14 1.400(2) . ?
C25 H25 0.9300 . ?
C25 C24 1.372(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(2) . ?
C5 H5 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.367(2) . ?
C14 H14 0.9300 . ?
C9 C10 1.507(2) . ?
C9 C22 1.390(2) . ?
C11 H11A 1.03(2) . ?
C11 H11B 0.99(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C24 C23 1.356(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.383(3) . ?
C22 H22 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 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
C15 O19 C20 117.48(13) . . ?
C2 C7 C8 119.24(11) . . ?
C6 C7 C2 119.02(12) . . ?
C6 C7 C8 121.72(12) . . ?
C7 C2 C1 119.02(11) . . ?
C3 C2 C7 118.92(11) . . ?
C3 C2 C1 122.04(12) . . ?
C17 C12 C13 118.63(14) . . ?
C17 C12 C11 112.12(12) . . ?
C13 C12 C11 129.25(13) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.30(13) . . ?
C4 C3 H3 119.4 . . ?
C12 C17 C18 109.43(12) . . ?
C12 C17 C16 123.23(12) . . ?
C16 C17 C18 127.34(12) . . ?
C25 C8 C7 121.76(12) . . ?
C25 C8 C9 119.50(13) . . ?
C9 C8 C7 118.72(12) . . ?
O21 C18 C17 126.35(13) . . ?
O21 C18 C1 124.83(13) . . ?
C17 C18 C1 108.80(11) . . ?
C2 C1 C18 110.95(11) . . ?
C2 C1 C11 112.38(12) . . ?
C2 C1 C10 108.39(12) . . ?
C18 C1 C11 104.02(12) . . ?
C10 C1 C18 109.06(11) . . ?
C10 C1 C11 111.98(13) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 C7 120.88(13) . . ?
C5 C6 H6 119.6 . . ?
C17 C16 H16 121.4 . . ?
C15 C16 C17 117.22(13) . . ?
C15 C16 H16 121.4 . . ?
O19 C15 C16 124.69(14) . . ?
O19 C15 C14 115.21(13) . . ?
C16 C15 C14 120.10(15) . . ?
C8 C25 H25 120.6 . . ?
C24 C25 C8 118.86(15) . . ?
C24 C25 H25 120.6 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.76(13) . . ?
C5 C4 H4 120.1 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.01(13) . . ?
C4 C5 H5 120.0 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.08(14) . . ?
C14 C13 H13 120.5 . . ?
C15 C14 H14 119.1 . . ?
C13 C14 C15 121.73(14) . . ?
C13 C14 H14 119.1 . . ?
C8 C9 C10 118.02(13) . . ?
C22 C9 C8 119.24(15) . . ?
C22 C9 C10 122.74(14) . . ?
C12 C11 C1 105.50(12) . . ?
C12 C11 H11A 110.8(13) . . ?
C12 C11 H11B 112.1(13) . . ?
C1 C11 H11A 111.1(13) . . ?
C1 C11 H11B 113.5(13) . . ?
H11A C11 H11B 104.0(18) . . ?
C1 C10 H10A 109.6 . . ?
C1 C10 H10B 109.6 . . ?
C9 C10 C1 110.41(12) . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
F26 C24 C25 118.07(16) . . ?
C23 C24 F26 118.70(15) . . ?
C23 C24 C25 123.23(16) . . ?
C24 C23 H23 121.0 . . ?
C24 C23 C22 118.00(16) . . ?
C22 C23 H23 121.0 . . ?
C9 C22 H22 119.4 . . ?
C23 C22 C9 121.17(17) . . ?
C23 C22 H22 119.4 . . ?
O19 C20 H20A 109.5 . . ?
O19 C20 H20B 109.5 . . ?
O19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
O21 C18 C1 C2 64.06(18) . . . . ?
O21 C18 C1 C11 -174.89(15) . . . . ?
O21 C18 C1 C10 -55.26(18) . . . . ?
F26 C24 C23 C22 -178.69(17) . . . . ?
O19 C15 C14 C13 -179.87(14) . . . . ?
C7 C2 C3 C4 2.4(2) . . . . ?
C7 C2 C1 C18 -155.48(12) . . . . ?
C7 C2 C1 C11 88.53(16) . . . . ?
C7 C2 C1 C10 -35.76(16) . . . . ?
C7 C8 C25 C24 178.57(13) . . . . ?
C7 C8 C9 C10 1.8(2) . . . . ?
C7 C8 C9 C22 -178.23(15) . . . . ?
C7 C6 C5 C4 1.1(2) . . . . ?
C2 C7 C8 C25 -156.30(13) . . . . ?
C2 C7 C8 C9 22.31(19) . . . . ?
C2 C7 C6 C5 2.0(2) . . . . ?
C2 C3 C4 C5 0.7(2) . . . . ?
C2 C1 C11 C12 116.94(14) . . . . ?
C2 C1 C10 C9 56.74(16) . . . . ?
C12 C17 C18 O21 175.74(14) . . . . ?
C12 C17 C18 C1 -2.73(15) . . . . ?
C12 C17 C16 C15 -0.3(2) . . . . ?
C12 C13 C14 C15 -0.3(2) . . . . ?
C3 C2 C1 C18 26.18(17) . . . . ?
C3 C2 C1 C11 -89.81(16) . . . . ?
C3 C2 C1 C10 145.90(13) . . . . ?
C3 C4 C5 C6 -2.5(2) . . . . ?
C17 C12 C13 C14 -0.5(2) . . . . ?
C17 C12 C11 C1 1.72(18) . . . . ?
C17 C18 C1 C2 -117.44(12) . . . . ?
C17 C18 C1 C11 3.62(15) . . . . ?
C17 C18 C1 C10 123.24(12) . . . . ?
C17 C16 C15 O19 -179.79(13) . . . . ?
C17 C16 C15 C14 -0.5(2) . . . . ?
C8 C7 C2 C3 175.16(12) . . . . ?
C8 C7 C2 C1 -3.22(17) . . . . ?
C8 C7 C6 C5 -176.81(12) . . . . ?
C8 C25 C24 F26 179.02(14) . . . . ?
C8 C25 C24 C23 -0.7(3) . . . . ?
C8 C9 C10 C1 -41.7(2) . . . . ?
C8 C9 C22 C23 -0.1(3) . . . . ?
C18 C17 C16 C15 179.23(13) . . . . ?
C18 C1 C11 C12 -3.16(16) . . . . ?
C18 C1 C10 C9 177.64(12) . . . . ?
C1 C2 C3 C4 -179.30(13) . . . . ?
C6 C7 C2 C3 -3.65(18) . . . . ?
C6 C7 C2 C1 177.96(12) . . . . ?
C6 C7 C8 C25 22.5(2) . . . . ?
C6 C7 C8 C9 -158.91(13) . . . . ?
C16 C17 C18 O21 -3.8(2) . . . . ?
C16 C17 C18 C1 177.70(13) . . . . ?
C16 C15 C14 C13 0.7(2) . . . . ?
C25 C8 C9 C10 -179.60(14) . . . . ?
C25 C8 C9 C22 0.4(2) . . . . ?
C25 C24 C23 C22 1.1(3) . . . . ?
C13 C12 C17 C18 -178.85(12) . . . . ?
C13 C12 C17 C16 0.7(2) . . . . ?
C13 C12 C11 C1 -178.91(14) . . . . ?
C9 C8 C25 C24 0.0(2) . . . . ?
C11 C12 C17 C18 0.60(17) . . . . ?
C11 C12 C17 C16 -179.81(14) . . . . ?
C11 C12 C13 C14 -179.79(15) . . . . ?
C11 C1 C10 C9 -67.79(16) . . . . ?
C10 C1 C11 C12 -120.78(14) . . . . ?
C10 C9 C22 C23 179.94(18) . . . . ?
C24 C23 C22 C9 -0.6(3) . . . . ?
C22 C9 C10 C1 138.26(17) . . . . ?
C20 O19 C15 C16 -10.6(2) . . . . ?
C20 O19 C15 C14 170.03(15) . . . . ?

_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_RAY142_auto
_database_code_depnum_ccdc_archive 'CCDC 2237440'
loop_
_audit_author_name
_audit_author_address
'Subhasish Ray'
;PhD
India
;
_audit_update_record             
;
2023-01-21 deposited with the CCDC.	2023-04-25 downloaded from the CCDC.
;
_audit_creation_date             2022-09-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H22 O'
_chemical_formula_sum            'C29 H22 O'
_chemical_formula_weight         386.497
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   12.38262(19)
_cell_length_b                   11.76838(19)
_cell_length_c                   14.2059(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.2755(14)
_cell_angle_gamma                90
_cell_volume                     2064.37(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298
_exptl_absorpt_coefficient_mu    0.567
_cell_measurement_reflns_used    1283
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      28.3
_exptl_absorpt_correction_T_max  28.2
_exptl_absorpt_correction_T_min  2.3
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_description       block
_exptl_crystal_F_000             818.437
_exptl_crystal_preparation       'Ethanol evaporation'
_exptl_crystal_recrystallization_method Ethanol
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_Laue_measured_fraction_full 0.9863
_diffrn_reflns_Laue_measured_fraction_max 0.9793
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11591
_diffrn_reflns_point_group_measured_fraction_full 0.9863
_diffrn_reflns_point_group_measured_fraction_max 0.9793
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         68.13
_diffrn_reflns_theta_min         4.92
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.9863
_diffrn_measured_fraction_theta_max 0.9793
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -14
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              16
_reflns_limit_l_min              -10
_reflns_number_gt                3092
_reflns_number_total             3685
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.1887
_refine_diff_density_min         -0.1656
_refine_diff_density_rms         0.0310
_refine_ls_d_res_high            0.8307
_refine_ls_d_res_low             8.9826
_refine_ls_goodness_of_fit_ref   1.0321
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    38
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3685
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.0321
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0506P)²+0.2257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0970
_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.a Ternary CH refined with riding coordinates:
 C10(H10)
2.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C3(H3), C16(H16), C26(H26), C30(H30), C6(H6), C20(H20), C13(H13),
 C21(H21), C5(H5), C4(H4), C15(H15), C29(H29), C27(H27), C14(H14), C28(H28)
2.c Idealised Me refined as rotating group:
 C24(H24a,H24b,H24c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
O19 O 0.77122(8) 0.82336(8) 0.47482(7) 0.0637(3) Uani 1.000000 .
C17 C 0.56760(9) 0.67258(10) 0.57946(8) 0.0432(3) Uani 1.000000 .
C8 C 0.84646(9) 0.41475(10) 0.48421(8) 0.0450(3) Uani 1.000000 .
C12 C 0.61168(10) 0.77430(10) 0.55169(8) 0.0470(3) Uani 1.000000 .
C2 C 0.73910(9) 0.57545(10) 0.41220(8) 0.0445(3) Uani 1.000000 .
C11 C 0.71353(10) 0.75302(10) 0.50822(8) 0.0468(3) Uani 1.000000 .
C25 C 0.85408(10) 0.65886(10) 0.66410(8) 0.0464(3) Uani 1.000000 .
C18 C 0.63859(9) 0.57325(10) 0.55992(9) 0.0443(3) Uani 1.000000 .
C1 C 0.73613(9) 0.62401(9) 0.51129(8) 0.0420(3) Uani 1.000000 .
C9 C 0.87771(9) 0.47866(10) 0.56479(8) 0.0441(3) Uani 1.000000 .
C7 C 0.79257(9) 0.47217(10) 0.40080(8) 0.0461(3) Uani 1.000000 .
C10 C 0.84851(9) 0.60424(10) 0.56657(8) 0.0427(3) Uani 1.000000 .
H10 H 0.90205(9) 0.64376(10) 0.53103(8) 0.0512(3) Uiso 1.000000 R
C23 C 0.86857(10) 0.29843(11) 0.48402(9) 0.0528(3) Uani 1.000000 .
H23 H 0.84431(10) 0.25559(11) 0.43164(9) 0.0634(4) Uiso 1.000000 R
C3 C 0.68359(11) 0.62606(12) 0.33434(9) 0.0568(3) Uani 1.000000 .
H3 H 0.64725(11) 0.69427(12) 0.34175(9) 0.0681(4) Uiso 1.000000 R
C16 C 0.46880(10) 0.67256(12) 0.61990(9) 0.0541(3) Uani 1.000000 .
H16 H 0.43795(10) 0.60497(12) 0.63867(9) 0.0650(4) Uiso 1.000000 R
C26 C 0.81451(11) 0.60709(12) 0.74258(9) 0.0556(3) Uani 1.000000 .
H26 H 0.78554(11) 0.53428(12) 0.73702(9) 0.0667(4) Uiso 1.000000 R
C22 C 0.92506(11) 0.24468(11) 0.55866(10) 0.0572(3) Uani 1.000000 .
C30 C 0.89796(11) 0.76704(11) 0.67599(10) 0.0558(3) Uani 1.000000 .
H30 H 0.92610(11) 0.80320(11) 0.62500(10) 0.0670(4) Uiso 1.000000 R
C6 C 0.79333(11) 0.42588(12) 0.31009(9) 0.0566(3) Uani 1.000000 .
H6 H 0.83211(11) 0.35956(12) 0.30117(9) 0.0680(4) Uiso 1.000000 R
C20 C 0.93853(11) 0.42525(11) 0.63798(9) 0.0555(3) Uani 1.000000 .
H20 H 0.96401(11) 0.46746(11) 0.69035(9) 0.0665(4) Uiso 1.000000 R
C13 C 0.56038(13) 0.87786(12) 0.56467(10) 0.0624(4) Uani 1.000000 .
H13 H 0.59113(13) 0.94581(12) 0.54660(10) 0.0749(4) Uiso 1.000000 R
C21 C 0.96194(12) 0.31065(12) 0.63458(10) 0.0624(4) Uani 1.000000 .
H21 H 1.00339(12) 0.27734(12) 0.68446(10) 0.0749(4) Uiso 1.000000 R
C5 C 0.73753(12) 0.47693(14) 0.23361(9) 0.0645(4) Uani 1.000000 .
H5 H 0.73762(12) 0.44438(14) 0.17397(9) 0.0774(5) Uiso 1.000000 R
C4 C 0.68182(13) 0.57620(13) 0.24619(9) 0.0651(4) Uani 1.000000 .
H4 H 0.64278(13) 0.60992(13) 0.19514(9) 0.0781(5) Uiso 1.000000 R
C15 C 0.41760(12) 0.77509(14) 0.63155(10) 0.0674(4) Uani 1.000000 .
H15 H 0.35106(12) 0.77598(14) 0.65788(10) 0.0808(5) Uiso 1.000000 R
C29 C 0.90057(14) 0.82201(13) 0.76231(12) 0.0712(4) Uani 1.000000 .
H29 H 0.92969(14) 0.89470(13) 0.76852(12) 0.0855(5) Uiso 1.000000 R
C27 C 0.81760(14) 0.66231(14) 0.82895(10) 0.0687(4) Uani 1.000000 .
H27 H 0.79054(14) 0.62643(14) 0.88057(10) 0.0825(5) Uiso 1.000000 R
C14 C 0.46261(14) 0.87649(14) 0.60513(11) 0.0728(4) Uani 1.000000 .
H14 H 0.42667(14) 0.94442(14) 0.61471(11) 0.0874(5) Uiso 1.000000 R
C28 C 0.86044(15) 0.76985(14) 0.83874(11) 0.0760(5) Uani 1.000000 .
H28 H 0.86220(15) 0.80690(14) 0.89665(11) 0.0912(5) Uiso 1.000000 R
C24 C 0.94788(15) 0.11889(13) 0.55699(13) 0.0800(5) Uani 1.000000 .
H24a H 0.9013(8) 0.0836(2) 0.5084(6) 0.1199(7) Uiso 1.000000 GR
H24b H 1.0221(3) 0.10666(13) 0.5444(9) 0.1199(7) Uiso 1.000000 GR
H24c H 0.9347(10) 0.0864(2) 0.6170(3) 0.1199(7) Uiso 1.000000 GR
H18a H 0.6616(12) 0.5347(12) 0.6185(11) 0.065(4) Uiso 1.000000 .
H18b H 0.5984(12) 0.5163(13) 0.5189(10) 0.063(4) Uiso 1.000000 .


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
O19 C11 1.2129(15) . ?
C17 C12 1.3852(17) . ?
C17 C18 1.5009(16) . ?
C17 C16 1.3899(18) . ?
C8 C9 1.3999(16) . ?
C8 C7 1.4792(17) . ?
C8 C23 1.3961(18) . ?
C12 C11 1.4665(18) . ?
C12 C13 1.3929(18) . ?
C2 C1 1.5222(16) . ?
C2 C7 1.3992(17) . ?
C2 C3 1.3918(17) . ?
C11 C1 1.5439(16) . ?
C25 C10 1.5242(16) . ?
C25 C26 1.3913(18) . ?
C25 C30 1.3895(17) . ?
C18 C1 1.5547(15) . ?
C18 H18a 0.972(16) . ?
C18 H18b 0.997(15) . ?
C1 C10 1.5634(16) . ?
C9 C10 1.5221(16) . ?
C9 C20 1.3880(17) . ?
C7 C6 1.3997(17) . ?
C10 H10 0.9800 . ?
C23 H23 0.9300 . ?
C23 C22 1.3796(19) . ?
C3 H3 0.9300 . ?
C3 C4 1.3816(19) . ?
C16 H16 0.9300 . ?
C16 C15 1.379(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.3865(19) . ?
C22 C21 1.379(2) . ?
C22 C24 1.5075(19) . ?
C30 H30 0.9300 . ?
C30 C29 1.385(2) . ?
C6 H6 0.9300 . ?
C6 C5 1.381(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.3810(19) . ?
C13 H13 0.9300 . ?
C13 C14 1.378(2) . ?
C21 H21 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.375(2) . ?
C4 H4 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.381(2) . ?
C29 H29 0.9300 . ?
C29 C28 1.372(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.375(2) . ?
C14 H14 0.9300 . ?
C28 H28 0.9300 . ?
C24 H24a 0.9600 . ?
C24 H24b 0.9600 . ?
C24 H24c 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 C17 C12 111.82(10) . . ?
C16 C17 C12 119.71(11) . . ?
C16 C17 C18 128.47(11) . . ?
C7 C8 C9 119.36(11) . . ?
C23 C8 C9 119.08(11) . . ?
C23 C8 C7 121.55(11) . . ?
C11 C12 C17 109.99(10) . . ?
C13 C12 C17 121.68(12) . . ?
C13 C12 C11 128.33(12) . . ?
C7 C2 C1 118.51(10) . . ?
C3 C2 C1 121.98(11) . . ?
C3 C2 C7 119.32(11) . . ?
C12 C11 O19 126.74(12) . . ?
C1 C11 O19 124.85(12) . . ?
C1 C11 C12 108.41(9) . . ?
C26 C25 C10 123.30(11) . . ?
C30 C25 C10 119.18(11) . . ?
C30 C25 C26 117.49(11) . . ?
C1 C18 C17 105.55(9) . . ?
H18a C18 C17 110.0(9) . . ?
H18a C18 C1 111.9(9) . . ?
H18b C18 C17 111.0(8) . . ?
H18b C18 C1 111.7(8) . . ?
H18b C18 H18a 106.7(12) . . ?
C11 C1 C2 111.09(9) . . ?
C18 C1 C2 109.87(9) . . ?
C18 C1 C11 104.19(9) . . ?
C10 C1 C2 109.07(9) . . ?
C10 C1 C11 108.25(9) . . ?
C10 C1 C18 114.30(9) . . ?
C10 C9 C8 118.93(10) . . ?
C20 C9 C8 118.08(11) . . ?
C20 C9 C10 122.93(11) . . ?
C2 C7 C8 119.55(10) . . ?
C6 C7 C8 121.74(12) . . ?
C6 C7 C2 118.70(11) . . ?
C1 C10 C25 111.84(9) . . ?
C9 C10 C25 115.46(10) . . ?
C9 C10 C1 109.86(9) . . ?
H10 C10 C25 106.36(6) . . ?
H10 C10 C1 106.36(6) . . ?
H10 C10 C9 106.36(6) . . ?
H23 C23 C8 118.78(7) . . ?
C22 C23 C8 122.44(12) . . ?
C22 C23 H23 118.78(8) . . ?
H3 C3 C2 119.60(8) . . ?
C4 C3 C2 120.80(14) . . ?
C4 C3 H3 119.60(9) . . ?
H16 C16 C17 120.78(8) . . ?
C15 C16 C17 118.44(13) . . ?
C15 C16 H16 120.78(9) . . ?
H26 C26 C25 119.47(7) . . ?
C27 C26 C25 121.05(13) . . ?
C27 C26 H26 119.47(9) . . ?
C21 C22 C23 117.54(12) . . ?
C24 C22 C23 121.54(13) . . ?
C24 C22 C21 120.91(13) . . ?
H30 C30 C25 119.37(8) . . ?
C29 C30 C25 121.26(14) . . ?
C29 C30 H30 119.37(9) . . ?
H6 C6 C7 119.41(8) . . ?
C5 C6 C7 121.18(14) . . ?
C5 C6 H6 119.41(9) . . ?
H20 C20 C9 119.35(7) . . ?
C21 C20 C9 121.31(12) . . ?
C21 C20 H20 119.35(8) . . ?
H13 C13 C12 121.04(8) . . ?
C14 C13 C12 117.93(14) . . ?
C14 C13 H13 121.04(9) . . ?
C20 C21 C22 121.27(13) . . ?
H21 C21 C22 119.36(8) . . ?
H21 C21 C20 119.36(8) . . ?
H5 C5 C6 120.20(9) . . ?
C4 C5 C6 119.59(13) . . ?
C4 C5 H5 120.20(8) . . ?
C5 C4 C3 120.29(13) . . ?
H4 C4 C3 119.85(9) . . ?
H4 C4 C5 119.85(8) . . ?
H15 C15 C16 119.16(9) . . ?
C14 C15 C16 121.68(14) . . ?
C14 C15 H15 119.16(9) . . ?
H29 C29 C30 119.81(9) . . ?
C28 C29 C30 120.38(14) . . ?
C28 C29 H29 119.81(9) . . ?
H27 C27 C26 119.81(9) . . ?
C28 C27 C26 120.38(14) . . ?
C28 C27 H27 119.81(9) . . ?
C15 C14 C13 120.55(13) . . ?
H14 C14 C13 119.72(9) . . ?
H14 C14 C15 119.72(9) . . ?
C27 C28 C29 119.43(13) . . ?
H28 C28 C29 120.28(9) . . ?
H28 C28 C27 120.28(9) . . ?
H24a C24 C22 109.5 . . ?
H24b C24 C22 109.5 . . ?
H24b C24 H24a 109.5 . . ?
H24c C24 C22 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 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
O19 C11 C12 C17 178.47(13) . . . . ?
O19 C11 C12 C13 -0.62(17) . . . . ?
O19 C11 C1 C2 -61.38(13) . . . . ?
O19 C11 C1 C18 -179.63(13) . . . . ?
O19 C11 C1 C10 58.35(13) . . . . ?
C17 C12 C11 C1 -1.28(10) . . . . ?
C17 C12 C13 C14 -0.92(14) . . . . ?
C17 C18 C1 C2 -118.13(9) . . . . ?
C17 C18 C1 C11 0.95(10) . . . . ?
C17 C18 C1 C10 118.90(9) . . . . ?
C17 C16 C15 C14 -0.73(15) . . . . ?
C8 C9 C10 C25 162.32(10) . . . . ?
C8 C9 C10 C1 34.72(11) . . . . ?
C8 C9 C20 C21 -4.10(14) . . . . ?
C8 C7 C2 C1 -1.40(12) . . . . ?
C8 C7 C2 C3 -176.57(11) . . . . ?
C8 C7 C6 C5 176.25(12) . . . . ?
C8 C23 C22 C21 -1.28(15) . . . . ?
C8 C23 C22 C24 179.91(13) . . . . ?
C12 C11 C1 C2 118.37(9) . . . . ?
C12 C11 C1 C18 0.13(10) . . . . ?
C12 C11 C1 C10 -121.90(9) . . . . ?
C12 C13 C14 C15 -0.11(15) . . . . ?
C2 C1 C10 C25 175.67(9) . . . . ?
C2 C1 C10 C9 -54.76(10) . . . . ?
C2 C7 C6 C5 -3.67(13) . . . . ?
C2 C3 C4 C5 -1.73(15) . . . . ?
C11 C1 C10 C25 54.68(10) . . . . ?
C11 C1 C10 C9 -175.75(9) . . . . ?
C25 C10 C1 C18 -60.93(10) . . . . ?
C25 C10 C9 C20 -20.73(12) . . . . ?
C25 C26 C27 C28 -0.21(17) . . . . ?
C25 C30 C29 C28 0.62(16) . . . . ?
C18 C1 C10 C9 68.65(10) . . . . ?
C1 C10 C9 C20 -148.32(10) . . . . ?
C9 C20 C21 C22 -0.53(16) . . . . ?
C7 C6 C5 C4 1.26(16) . . . . ?
C23 C22 C21 C20 3.23(16) . . . . ?
C3 C4 C5 C6 1.47(17) . . . . ?
C16 C15 C14 C13 0.94(17) . . . . ?
C26 C27 C28 C29 -0.25(18) . . . . ?
C30 C29 C28 C27 0.05(19) . . . . ?


_olex2_date_sample_submission    2022-09-15
_olex2_submission_special_instructions 'No special instructions were received'
