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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_5mayb_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2465277'
loop_
_audit_author_name
_audit_author_address
'Ahmad Husain'
;DAV University Jalandhar
India
;
_audit_update_record             
;
2025-06-20 deposited with the CCDC.	2025-08-04 downloaded from the CCDC.
;
_audit_creation_date             2025-05-30
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.05.22 svn.r631f81ec for OlexSys, GUI svn.r7248)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H12 O3'
_chemical_formula_sum            'C19 H12 O3'
_chemical_formula_weight         288.29
_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/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                   16.8830(6)
_cell_length_b                   7.0571(2)
_cell_length_c                   24.4179(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.6180(10)
_cell_angle_gamma                90
_cell_volume                     2899.83(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.988
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1094 before and 0.0585 after correction.
The Ratio of minimum to maximum transmission is 0.9041.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            43732
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.288
_diffrn_reflns_theta_min         2.698
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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           1.0
_diffrn_source_power             0.05
_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                5350
_reflns_number_total             7200
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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         0.275
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         7200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.044
_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)+(0.0411P)²+1.5904P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1228
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C36(H36), C22(H22), C28(H28), C20(H20), C8(H8), C25(H25), C16(H16), C30(H30),
 C7(H7), C23(H23), C5(H5), C35(H35), C14(H14), C31(H31), C12(H12), C24(H24),
 C6(H6A), C15(H15), C3(H3A), C2(H2), C33(H33), C34(H34)
2.b Idealised tetrahedral OH refined as rotating group:
 O3(H3), O6(H6)
;
_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
O5 O 0.36390(7) 0.35754(15) 0.60858(4) 0.0256(2) Uani 1 1 d . . . . .
O4 O 0.41677(7) 0.08908(18) 0.46972(4) 0.0308(3) Uani 1 1 d . . . . .
O3 O 0.44540(7) 0.67786(16) 0.62707(4) 0.0291(3) Uani 1 1 d . . . . .
H3 H 0.418893 0.581375 0.621540 0.044 Uiso 1 1 calc R U . . .
O1 O 0.39555(8) 0.73961(19) 0.85878(5) 0.0379(3) Uani 1 1 d . . . . .
O2 O 0.40893(9) 0.63823(18) 0.71177(5) 0.0441(4) Uani 1 1 d . . . . .
O6 O 0.32531(9) 0.33398(19) 0.69340(5) 0.0467(4) Uani 1 1 d . . . . .
H6 H 0.352856 0.429239 0.698013 0.070 Uiso 1 1 calc R U . . .
C21 C 0.28978(9) 0.0847(2) 0.63309(6) 0.0194(3) Uani 1 1 d . . . . .
C17 C 0.48232(9) 0.9150(2) 0.69258(6) 0.0206(3) Uani 1 1 d . . . . .
C10 C 0.51511(9) 0.7172(2) 0.82349(6) 0.0241(3) Uani 1 1 d . . . . .
C19 C 0.32958(9) 0.2707(2) 0.64304(6) 0.0217(3) Uani 1 1 d . . . . .
C38 C 0.30406(9) 0.2209(2) 0.49709(6) 0.0205(3) Uani 1 1 d . . . . .
C27 C 0.32716(9) 0.0652(2) 0.53356(6) 0.0201(3) Uani 1 1 d . . . . .
C36 C 0.17412(9) 0.3454(2) 0.52447(6) 0.0245(3) Uani 1 1 d . . . . .
H36 H 0.173208 0.256254 0.552473 0.029 Uiso 1 1 calc R U . . .
C18 C 0.44234(9) 0.7315(2) 0.67839(6) 0.0226(3) Uani 1 1 d . . . . .
C22 C 0.25342(10) 0.0008(2) 0.67623(6) 0.0260(3) Uani 1 1 d . . . . .
H22 H 0.253704 0.063657 0.709714 0.031 Uiso 1 1 calc R U . . .
C26 C 0.28937(9) -0.0092(2) 0.58204(6) 0.0201(3) Uani 1 1 d . . . . .
C37 C 0.23917(9) 0.3499(2) 0.49145(6) 0.0216(3) Uani 1 1 d . . . . .
C9 C 0.59294(9) 0.6413(2) 0.82086(6) 0.0242(3) Uani 1 1 d . . . . .
C28 C 0.39314(9) -0.0087(2) 0.51445(6) 0.0263(3) Uani 1 1 d . . . . .
H28 H 0.419757 -0.113838 0.529727 0.032 Uiso 1 1 calc R U . . .
C29 C 0.36138(9) 0.2295(2) 0.45997(6) 0.0257(3) Uani 1 1 d . . . . .
C20 C 0.50908(9) 1.0260(2) 0.65056(7) 0.0251(3) Uani 1 1 d . . . . .
H20 H 0.503495 0.982068 0.614548 0.030 Uiso 1 1 calc R U . . .
C11 C 0.46917(9) 0.8643(2) 0.79437(6) 0.0246(3) Uani 1 1 d . . . . .
C8 C 0.64880(9) 0.7093(2) 0.78551(6) 0.0266(3) Uani 1 1 d . . . . .
H8 H 0.634523 0.806671 0.760997 0.032 Uiso 1 1 calc R U . . .
C13 C 0.49175(9) 0.9795(2) 0.74731(6) 0.0225(3) Uani 1 1 d . . . . .
C25 C 0.25311(10) -0.1868(2) 0.57711(6) 0.0285(4) Uani 1 1 d . . . . .
H25 H 0.252868 -0.252057 0.544004 0.034 Uiso 1 1 calc R U . . .
C16 C 0.54385(10) 1.2007(2) 0.66185(7) 0.0302(4) Uani 1 1 d . . . . .
H16 H 0.561660 1.273697 0.633606 0.036 Uiso 1 1 calc R U . . .
C4 C 0.61565(10) 0.4906(2) 0.85790(6) 0.0275(3) Uani 1 1 d . . . . .
C30 C 0.36340(11) 0.3643(3) 0.41789(7) 0.0330(4) Uani 1 1 d . . . . .
H30 H 0.404045 0.366301 0.394354 0.040 Uiso 1 1 calc R U . . .
C1 C 0.46692(10) 0.6459(2) 0.86153(6) 0.0297(4) Uani 1 1 d . . . . .
C7 C 0.72375(10) 0.6339(3) 0.78683(7) 0.0330(4) Uani 1 1 d . . . . .
H7 H 0.759955 0.680924 0.763481 0.040 Uiso 1 1 calc R U . . .
C32 C 0.23946(10) 0.4874(2) 0.44849(6) 0.0277(3) Uani 1 1 d . . . . .
C23 C 0.21702(11) -0.1738(2) 0.67023(7) 0.0340(4) Uani 1 1 d . . . . .
H23 H 0.192447 -0.227708 0.699212 0.041 Uiso 1 1 calc R U . . .
C5 C 0.69303(11) 0.4163(2) 0.85755(7) 0.0342(4) Uani 1 1 d . . . . .
H5 H 0.708305 0.317377 0.881248 0.041 Uiso 1 1 calc R U . . .
C35 C 0.11233(10) 0.4709(2) 0.51569(7) 0.0322(4) Uani 1 1 d . . . . .
H35 H 0.069834 0.466020 0.537626 0.039 Uiso 1 1 calc R U . . .
C14 C 0.52631(10) 1.1568(2) 0.75762(7) 0.0312(4) Uani 1 1 d . . . . .
H14 H 0.532256 1.202428 0.793447 0.037 Uiso 1 1 calc R U . . .
C31 C 0.30295(11) 0.4917(3) 0.41328(7) 0.0341(4) Uani 1 1 d . . . . .
H31 H 0.302924 0.584810 0.386319 0.041 Uiso 1 1 calc R U . . .
C12 C 0.39942(11) 0.8707(3) 0.81742(7) 0.0331(4) Uani 1 1 d . . . . .
H12 H 0.358509 0.954202 0.806606 0.040 Uiso 1 1 calc R U . . .
C24 C 0.21756(12) -0.2677(2) 0.62053(7) 0.0370(4) Uani 1 1 d . . . . .
H24 H 0.193794 -0.386206 0.616270 0.044 Uiso 1 1 calc R U . . .
C6 C 0.74611(11) 0.4856(3) 0.82340(7) 0.0365(4) Uani 1 1 d . . . . .
H6A H 0.797040 0.434883 0.824253 0.044 Uiso 1 1 calc R U . . .
C15 C 0.55194(11) 1.2660(2) 0.71533(8) 0.0345(4) Uani 1 1 d . . . . .
H15 H 0.574722 1.384053 0.722997 0.041 Uiso 1 1 calc R U . . .
C3 C 0.56158(11) 0.4219(3) 0.89546(7) 0.0344(4) Uani 1 1 d . . . . .
H3A H 0.577308 0.322552 0.918885 0.041 Uiso 1 1 calc R U . . .
C2 C 0.48786(12) 0.4974(3) 0.89798(7) 0.0360(4) Uani 1 1 d . . . . .
H2 H 0.453066 0.452800 0.922675 0.043 Uiso 1 1 calc R U . . .
C33 C 0.17511(12) 0.6146(2) 0.44114(7) 0.0358(4) Uani 1 1 d . . . . .
H33 H 0.174931 0.705607 0.413573 0.043 Uiso 1 1 calc R U . . .
C34 C 0.11301(12) 0.6071(3) 0.47363(8) 0.0388(4) Uani 1 1 d . . . . .
H34 H 0.071074 0.692121 0.467939 0.047 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
O5 C19 1.2237(18) . ?
O4 C28 1.3776(19) . ?
O4 C29 1.370(2) . ?
O3 H3 0.8200 . ?
O3 C18 1.3138(17) . ?
O1 C1 1.371(2) . ?
O1 C12 1.375(2) . ?
O2 C18 1.2205(19) . ?
O6 H6 0.8200 . ?
O6 C19 1.3157(18) . ?
C21 C19 1.486(2) . ?
C21 C22 1.393(2) . ?
C21 C26 1.4114(19) . ?
C17 C18 1.489(2) . ?
C17 C20 1.394(2) . ?
C17 C13 1.409(2) . ?
C10 C9 1.425(2) . ?
C10 C11 1.448(2) . ?
C10 C1 1.378(2) . ?
C38 C27 1.448(2) . ?
C38 C37 1.422(2) . ?
C38 C29 1.379(2) . ?
C27 C26 1.485(2) . ?
C27 C28 1.347(2) . ?
C36 H36 0.9300 . ?
C36 C37 1.414(2) . ?
C36 C35 1.372(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(2) . ?
C26 C25 1.396(2) . ?
C37 C32 1.429(2) . ?
C9 C8 1.413(2) . ?
C9 C4 1.428(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.403(2) . ?
C20 H20 0.9300 . ?
C20 C16 1.384(2) . ?
C11 C13 1.482(2) . ?
C11 C12 1.346(2) . ?
C8 H8 0.9300 . ?
C8 C7 1.371(2) . ?
C13 C14 1.395(2) . ?
C25 H25 0.9300 . ?
C25 C24 1.383(2) . ?
C16 H16 0.9300 . ?
C16 C15 1.381(2) . ?
C4 C5 1.408(2) . ?
C4 C3 1.430(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.358(3) . ?
C1 C2 1.402(2) . ?
C7 H7 0.9300 . ?
C7 C6 1.408(2) . ?
C32 C31 1.427(2) . ?
C32 C33 1.410(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.383(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.363(3) . ?
C35 H35 0.9300 . ?
C35 C34 1.407(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(2) . ?
C31 H31 0.9300 . ?
C12 H12 0.9300 . ?
C24 H24 0.9300 . ?
C6 H6A 0.9300 . ?
C15 H15 0.9300 . ?
C3 H3A 0.9300 . ?
C3 C2 1.360(3) . ?
C2 H2 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.366(3) . ?
C34 H34 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
C29 O4 C28 105.24(12) . . ?
C18 O3 H3 109.5 . . ?
C1 O1 C12 105.47(13) . . ?
C19 O6 H6 109.5 . . ?
C22 C21 C19 118.24(13) . . ?
C22 C21 C26 119.80(14) . . ?
C26 C21 C19 121.95(13) . . ?
C20 C17 C18 119.02(13) . . ?
C20 C17 C13 119.88(14) . . ?
C13 C17 C18 121.09(13) . . ?
C9 C10 C11 134.98(15) . . ?
C1 C10 C9 119.31(15) . . ?
C1 C10 C11 105.71(14) . . ?
O5 C19 O6 122.51(14) . . ?
O5 C19 C21 124.25(13) . . ?
O6 C19 C21 113.23(13) . . ?
C37 C38 C27 135.41(14) . . ?
C29 C38 C27 105.60(14) . . ?
C29 C38 C37 118.96(14) . . ?
C38 C27 C26 130.31(13) . . ?
C28 C27 C38 105.66(13) . . ?
C28 C27 C26 124.02(14) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.78(15) . . ?
O3 C18 C17 114.87(13) . . ?
O2 C18 O3 122.52(14) . . ?
O2 C18 C17 122.61(14) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.28(14) . . ?
C23 C22 H22 119.4 . . ?
C21 C26 C27 124.48(13) . . ?
C25 C26 C21 117.95(13) . . ?
C25 C26 C27 117.54(13) . . ?
C38 C37 C32 117.21(14) . . ?
C36 C37 C38 123.91(14) . . ?
C36 C37 C32 118.84(14) . . ?
C10 C9 C4 116.92(14) . . ?
C8 C9 C10 124.27(15) . . ?
C8 C9 C4 118.78(15) . . ?
O4 C28 H28 123.8 . . ?
C27 C28 O4 112.40(14) . . ?
C27 C28 H28 123.8 . . ?
O4 C29 C38 111.06(13) . . ?
O4 C29 C30 124.15(14) . . ?
C38 C29 C30 124.79(16) . . ?
C17 C20 H20 119.6 . . ?
C16 C20 C17 120.74(15) . . ?
C16 C20 H20 119.6 . . ?
C10 C11 C13 127.80(14) . . ?
C12 C11 C10 105.71(14) . . ?
C12 C11 C13 126.44(15) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 120.94(16) . . ?
C7 C8 H8 119.5 . . ?
C17 C13 C11 122.81(13) . . ?
C14 C13 C17 118.33(15) . . ?
C14 C13 C11 118.82(14) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 C26 121.25(14) . . ?
C24 C25 H25 119.4 . . ?
C20 C16 H16 120.2 . . ?
C15 C16 C20 119.60(16) . . ?
C15 C16 H16 120.2 . . ?
C9 C4 C3 120.39(16) . . ?
C5 C4 C9 118.38(15) . . ?
C5 C4 C3 121.20(16) . . ?
C29 C30 H30 121.7 . . ?
C31 C30 C29 116.58(15) . . ?
C31 C30 H30 121.7 . . ?
O1 C1 C10 110.80(15) . . ?
O1 C1 C2 124.55(15) . . ?
C10 C1 C2 124.65(17) . . ?
C8 C7 H7 119.9 . . ?
C8 C7 C6 120.24(17) . . ?
C6 C7 H7 119.9 . . ?
C31 C32 C37 120.23(15) . . ?
C33 C32 C37 118.54(15) . . ?
C33 C32 C31 121.21(15) . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.11(15) . . ?
C24 C23 H23 120.4 . . ?
C4 C5 H5 119.1 . . ?
C6 C5 C4 121.74(16) . . ?
C6 C5 H5 119.1 . . ?
C36 C35 H35 119.9 . . ?
C36 C35 C34 120.28(17) . . ?
C34 C35 H35 119.9 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.05(15) . . ?
C15 C14 H14 119.5 . . ?
C30 C31 C32 122.13(15) . . ?
C30 C31 H31 118.9 . . ?
C32 C31 H31 118.9 . . ?
O1 C12 H12 123.8 . . ?
C11 C12 O1 112.31(16) . . ?
C11 C12 H12 123.8 . . ?
C25 C24 C23 120.60(15) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C7 C6 H6A 120.0 . . ?
C5 C6 C7 119.92(17) . . ?
C5 C6 H6A 120.0 . . ?
C16 C15 C14 120.39(15) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C4 C3 H3A 119.0 . . ?
C2 C3 C4 122.01(16) . . ?
C2 C3 H3A 119.0 . . ?
C1 C2 H2 121.7 . . ?
C3 C2 C1 116.69(16) . . ?
C3 C2 H2 121.7 . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.40(16) . . ?
C34 C33 H33 119.3 . . ?
C35 C34 H34 119.9 . . ?
C33 C34 C35 120.16(16) . . ?
C33 C34 H34 119.9 . . ?

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
O4 C29 C30 C31 178.81(15) . . . . ?
O1 C1 C2 C3 -179.32(16) . . . . ?
C21 C22 C23 C24 0.7(3) . . . . ?
C21 C26 C25 C24 1.0(2) . . . . ?
C17 C20 C16 C15 -0.2(2) . . . . ?
C17 C13 C14 C15 -1.0(2) . . . . ?
C10 C9 C8 C7 177.41(15) . . . . ?
C10 C9 C4 C5 -178.09(14) . . . . ?
C10 C9 C4 C3 0.0(2) . . . . ?
C10 C11 C13 C17 82.9(2) . . . . ?
C10 C11 C13 C14 -94.90(19) . . . . ?
C10 C11 C12 O1 -0.46(18) . . . . ?
C10 C1 C2 C3 0.9(3) . . . . ?
C19 C21 C22 C23 -178.46(15) . . . . ?
C19 C21 C26 C27 -0.4(2) . . . . ?
C19 C21 C26 C25 177.59(14) . . . . ?
C38 C27 C26 C21 -71.7(2) . . . . ?
C38 C27 C26 C25 110.33(18) . . . . ?
C38 C27 C28 O4 2.03(17) . . . . ?
C38 C37 C32 C31 0.1(2) . . . . ?
C38 C37 C32 C33 178.68(14) . . . . ?
C38 C29 C30 C31 -1.6(2) . . . . ?
C27 C38 C37 C36 -2.3(3) . . . . ?
C27 C38 C37 C32 179.76(15) . . . . ?
C27 C38 C29 O4 1.49(17) . . . . ?
C27 C38 C29 C30 -178.15(15) . . . . ?
C27 C26 C25 C24 179.07(16) . . . . ?
C36 C37 C32 C31 -177.95(14) . . . . ?
C36 C37 C32 C33 0.6(2) . . . . ?
C36 C35 C34 C33 0.2(3) . . . . ?
C18 C17 C20 C16 177.57(14) . . . . ?
C18 C17 C13 C11 5.2(2) . . . . ?
C18 C17 C13 C14 -177.00(14) . . . . ?
C22 C21 C19 O5 179.49(15) . . . . ?
C22 C21 C19 O6 0.2(2) . . . . ?
C22 C21 C26 C27 -179.07(14) . . . . ?
C22 C21 C26 C25 -1.1(2) . . . . ?
C22 C23 C24 C25 -0.9(3) . . . . ?
C26 C21 C19 O5 0.8(2) . . . . ?
C26 C21 C19 O6 -178.48(15) . . . . ?
C26 C21 C22 C23 0.3(2) . . . . ?
C26 C27 C28 O4 -178.76(13) . . . . ?
C26 C25 C24 C23 0.0(3) . . . . ?
C37 C38 C27 C26 -3.5(3) . . . . ?
C37 C38 C27 C28 175.64(16) . . . . ?
C37 C38 C29 O4 -176.69(13) . . . . ?
C37 C38 C29 C30 3.7(2) . . . . ?
C37 C36 C35 C34 -0.3(2) . . . . ?
C37 C32 C31 C30 2.0(2) . . . . ?
C37 C32 C33 C34 -0.7(2) . . . . ?
C9 C10 C11 C13 4.0(3) . . . . ?
C9 C10 C11 C12 -178.45(17) . . . . ?
C9 C10 C1 O1 178.42(13) . . . . ?
C9 C10 C1 C2 -1.7(2) . . . . ?
C9 C8 C7 C6 0.5(3) . . . . ?
C9 C4 C5 C6 0.6(2) . . . . ?
C9 C4 C3 C2 -0.9(2) . . . . ?
C28 O4 C29 C38 -0.31(17) . . . . ?
C28 O4 C29 C30 179.34(15) . . . . ?
C28 C27 C26 C21 109.29(18) . . . . ?
C28 C27 C26 C25 -68.7(2) . . . . ?
C29 O4 C28 C27 -1.14(17) . . . . ?
C29 C38 C27 C26 178.77(15) . . . . ?
C29 C38 C27 C28 -2.09(16) . . . . ?
C29 C38 C37 C36 175.20(14) . . . . ?
C29 C38 C37 C32 -2.7(2) . . . . ?
C29 C30 C31 C32 -1.3(2) . . . . ?
C20 C17 C18 O3 8.8(2) . . . . ?
C20 C17 C18 O2 -170.85(16) . . . . ?
C20 C17 C13 C11 -176.23(14) . . . . ?
C20 C17 C13 C14 1.5(2) . . . . ?
C20 C16 C15 C14 0.7(3) . . . . ?
C11 C10 C9 C8 2.5(3) . . . . ?
C11 C10 C9 C4 -179.48(16) . . . . ?
C11 C10 C1 O1 -1.06(18) . . . . ?
C11 C10 C1 C2 178.78(15) . . . . ?
C11 C13 C14 C15 176.89(16) . . . . ?
C8 C9 C4 C5 0.0(2) . . . . ?
C8 C9 C4 C3 178.09(14) . . . . ?
C8 C7 C6 C5 0.1(3) . . . . ?
C13 C17 C18 O3 -172.64(14) . . . . ?
C13 C17 C18 O2 7.7(2) . . . . ?
C13 C17 C20 C16 -1.0(2) . . . . ?
C13 C11 C12 O1 177.14(14) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C4 C9 C8 C7 -0.6(2) . . . . ?
C4 C5 C6 C7 -0.7(3) . . . . ?
C4 C3 C2 C1 0.5(3) . . . . ?
C1 O1 C12 C11 -0.17(19) . . . . ?
C1 C10 C9 C8 -176.76(15) . . . . ?
C1 C10 C9 C4 1.2(2) . . . . ?
C1 C10 C11 C13 -176.65(15) . . . . ?
C1 C10 C11 C12 0.91(17) . . . . ?
C32 C33 C34 C35 0.2(3) . . . . ?
C5 C4 C3 C2 177.15(16) . . . . ?
C35 C36 C37 C38 -178.09(15) . . . . ?
C35 C36 C37 C32 -0.2(2) . . . . ?
C31 C32 C33 C34 177.90(17) . . . . ?
C12 O1 C1 C10 0.79(18) . . . . ?
C12 O1 C1 C2 -179.05(16) . . . . ?
C12 C11 C13 C17 -94.2(2) . . . . ?
C12 C11 C13 C14 88.0(2) . . . . ?
C3 C4 C5 C6 -177.45(16) . . . . ?
C33 C32 C31 C30 -176.55(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
