# Supplementary Information (SI) for RSC Advances.
# 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. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2426760'
loop_
_audit_author_name
_audit_author_address
'Onur Sahin'
;Sinop University
T?rkiye
;
_audit_update_record             
;
2025-06-26 deposited with the CCDC.	2025-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H24 O4'
_chemical_formula_sum            'C36 H24 O4'
_chemical_formula_weight         520.55

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.9745(7)
_cell_length_b                   12.9911(10)
_cell_length_c                   13.0553(11)
_cell_angle_alpha                90
_cell_angle_beta                 104.833(3)
_cell_angle_gamma                90
_cell_volume                     1307.43(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293
_cell_measurement_reflns_used    9845
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      26.95

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_F_000             544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.086
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5130
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   Bruker
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-3 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_reflns_number            32579
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.614
_diffrn_reflns_theta_max         28.421
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6499
_reflns_number_gt                5508
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.912
_reflns_Friedel_fraction_max     0.984
_reflns_Friedel_fraction_full    0.993

_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.
;

_computing_data_collection       'APEX3 (Bruker, 2013)'
_computing_cell_refinement       'SAINT(Bruker, 2013)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae, 2020)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0403P)²+0.1857P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2232 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(1)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6499
_refine_ls_number_parameters     361
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.0925
_refine_ls_wR_factor_gt          0.0868
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.5040(3) 0.72259(18) 0.48202(18) 0.0411(5) Uani 1 1 d . . . . .
H1 H 0.437672 0.664069 0.459415 0.049 Uiso 1 1 calc R U . . .
C2 C 0.5436(3) 0.7492(2) 0.5866(2) 0.0522(6) Uani 1 1 d . . . . .
H2 H 0.503106 0.708993 0.634153 0.063 Uiso 1 1 calc R U . . .
C3 C 0.6443(3) 0.8361(3) 0.6230(2) 0.0606(8) Uani 1 1 d . . . . .
H3 H 0.671641 0.853108 0.694576 0.073 Uiso 1 1 calc R U . . .
C4 C 0.7022(3) 0.8957(2) 0.5542(2) 0.0575(7) Uani 1 1 d . . . . .
H4 H 0.768577 0.953576 0.579263 0.069 Uiso 1 1 calc R U . . .
C5 C 0.6636(3) 0.87156(18) 0.4445(2) 0.0447(5) Uani 1 1 d . . . . .
C6 C 0.7268(3) 0.9312(2) 0.3726(3) 0.0584(7) Uani 1 1 d . . . . .
H6 H 0.792382 0.989643 0.396463 0.070 Uiso 1 1 calc R U . . .
C7 C 0.6932(4) 0.9044(2) 0.2682(3) 0.0593(7) Uani 1 1 d . . . . .
H7 H 0.737365 0.944240 0.221919 0.071 Uiso 1 1 calc R U . . .
C8 C 0.5926(3) 0.81737(19) 0.2303(2) 0.0495(6) Uani 1 1 d . . . . .
H8 H 0.569760 0.800413 0.158888 0.059 Uiso 1 1 calc R U . . .
C9 C 0.5274(3) 0.75673(16) 0.29716(18) 0.0365(5) Uani 1 1 d . . . . .
C10 C 0.5621(3) 0.78254(16) 0.40740(18) 0.0355(5) Uani 1 1 d . . . . .
C11 C 0.4215(3) 0.66598(16) 0.25586(17) 0.0363(5) Uani 1 1 d . . . . .
H11 H 0.338060 0.646872 0.290652 0.044 Uiso 1 1 calc R U . . .
C12 C 0.4330(3) 0.60893(17) 0.17426(18) 0.0393(5) Uani 1 1 d . . . . .
H12 H 0.515611 0.624153 0.137535 0.047 Uiso 1 1 calc R U . . .
C13 C 0.3151(3) 0.52153(15) 0.14171(16) 0.0341(4) Uani 1 1 d . . . . .
C14 C 0.2497(3) 0.38265(18) 0.02154(18) 0.0417(5) Uani 1 1 d . . . . .
C15 C 0.0981(4) 0.4078(2) -0.0494(2) 0.0577(7) Uani 1 1 d . . . . .
H15 H 0.069549 0.476589 -0.064292 0.069 Uiso 1 1 calc R U . . .
C16 C -0.0147(4) 0.3302(3) -0.0997(2) 0.0658(8) Uani 1 1 d . . . . .
H16 H -0.120330 0.347367 -0.146140 0.079 Uiso 1 1 calc R U . . .
C17 C 0.0297(4) 0.2302(3) -0.0810(2) 0.0590(7) Uani 1 1 d . . . . .
H17 H -0.045345 0.179263 -0.116027 0.071 Uiso 1 1 calc R U . . .
C18 C 0.1876(3) 0.20123(19) -0.00929(18) 0.0450(6) Uani 1 1 d . . . . .
C19 C 0.2348(4) 0.0969(2) 0.0083(2) 0.0535(7) Uani 1 1 d . . . . .
H19 H 0.161164 0.046254 -0.028588 0.064 Uiso 1 1 calc R U . . .
C20 C 0.3852(4) 0.0688(2) 0.0778(2) 0.0606(7) Uani 1 1 d . . . . .
H20 H 0.414950 -0.000376 0.087386 0.073 Uiso 1 1 calc R U . . .
C21 C 0.4959(4) 0.1446(2) 0.1354(2) 0.0540(6) Uani 1 1 d . . . . .
H21 H 0.597604 0.125204 0.184441 0.065 Uiso 1 1 calc R U . . .
C22 C 0.4552(3) 0.24601(18) 0.12001(17) 0.0414(5) Uani 1 1 d . . . . .
C23 C 0.3017(3) 0.27986(17) 0.04627(17) 0.0378(5) Uani 1 1 d . . . . .
C24 C 0.7022(3) 0.35370(19) 0.15470(19) 0.0445(5) Uani 1 1 d . . . . .
C25 C 0.8057(3) 0.4275(2) 0.23055(19) 0.0433(5) Uani 1 1 d . . . . .
H25 H 0.909510 0.450212 0.218374 0.052 Uiso 1 1 calc R U . . .
C26 C 0.7622(3) 0.46391(16) 0.31478(17) 0.0365(5) Uani 1 1 d . . . . .
H26 H 0.665991 0.435154 0.331744 0.044 Uiso 1 1 calc R U . . .
C27 C 0.8549(3) 0.54676(16) 0.38388(18) 0.0361(5) Uani 1 1 d . . . . .
C28 C 0.9396(3) 0.62164(19) 0.3405(2) 0.0464(5) Uani 1 1 d . . . . .
H28 H 0.938210 0.617728 0.269212 0.056 Uiso 1 1 calc R U . . .
C29 C 1.0272(3) 0.7032(2) 0.4018(2) 0.0551(7) Uani 1 1 d . . . . .
H29 H 1.082483 0.752859 0.370835 0.066 Uiso 1 1 calc R U . . .
C30 C 1.0316(3) 0.70997(19) 0.5060(2) 0.0518(6) Uani 1 1 d . . . . .
H30 H 1.091506 0.763918 0.546114 0.062 Uiso 1 1 calc R U . . .
C31 C 0.9468(3) 0.63646(17) 0.5549(2) 0.0418(5) Uani 1 1 d . . . . .
C32 C 0.9500(3) 0.6432(2) 0.6637(2) 0.0535(6) Uani 1 1 d . . . . .
H32 H 1.011259 0.696268 0.704515 0.064 Uiso 1 1 calc R U . . .
C33 C 0.8649(4) 0.5733(2) 0.7092(2) 0.0602(7) Uani 1 1 d . . . . .
H33 H 0.867958 0.578831 0.780692 0.072 Uiso 1 1 calc R U . . .
C34 C 0.7721(4) 0.4927(2) 0.6484(2) 0.0566(7) Uani 1 1 d . . . . .
H34 H 0.712628 0.445695 0.679797 0.068 Uiso 1 1 calc R U . . .
C35 C 0.7684(3) 0.48247(19) 0.54400(19) 0.0441(5) Uani 1 1 d . . . . .
H35 H 0.708311 0.427719 0.505509 0.053 Uiso 1 1 calc R U . . .
C36 C 0.8546(3) 0.55385(16) 0.49297(18) 0.0354(5) Uani 1 1 d . . . . .
O1 O 0.1928(2) 0.50085(13) 0.17514(13) 0.0472(4) Uani 1 1 d . . . . .
O2 O 0.3616(2) 0.46398(12) 0.06662(13) 0.0471(4) Uani 1 1 d . . . . .
O3 O 0.5631(2) 0.31789(13) 0.18609(12) 0.0461(4) Uani 1 1 d . . . . .
O4 O 0.7292(3) 0.3291(2) 0.07262(18) 0.0842(8) Uani 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
C1 C2 1.365(4) . ?
C1 C10 1.415(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.397(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.352(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.420(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.406(4) . ?
C5 C10 1.424(3) . ?
C6 C7 1.365(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.402(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.373(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.434(3) . ?
C9 C11 1.470(3) . ?
C11 C12 1.320(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.466(3) . ?
C12 H12 0.9300 . ?
C13 O1 1.197(3) . ?
C13 O2 1.358(2) . ?
C14 C15 1.361(4) . ?
C14 O2 1.411(3) . ?
C14 C23 1.411(3) . ?
C15 C16 1.398(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.353(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.414(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.409(4) . ?
C18 C23 1.435(3) . ?
C19 C20 1.356(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.405(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.360(4) . ?
C21 H21 0.9300 . ?
C22 O3 1.406(3) . ?
C22 C23 1.419(3) . ?
C24 O4 1.189(3) . ?
C24 O3 1.360(3) . ?
C24 C25 1.470(3) . ?
C25 C26 1.322(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.476(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.385(3) . ?
C27 C36 1.428(3) . ?
C28 C29 1.402(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.355(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.414(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.416(4) . ?
C31 C36 1.429(3) . ?
C32 C33 1.359(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.405(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.362(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.418(3) . ?
C35 H35 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
C2 C1 C10 121.1(2) . . ?
C2 C1 H1 119.4 . . ?
C10 C1 H1 119.4 . . ?
C1 C2 C3 120.7(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 121.4(2) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 122.0(2) . . ?
C6 C5 C10 119.3(2) . . ?
C4 C5 C10 118.7(2) . . ?
C7 C6 C5 121.0(2) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 120.4(2) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 121.0(2) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 119.8(2) . . ?
C8 C9 C11 120.2(2) . . ?
C10 C9 C11 120.06(19) . . ?
C1 C10 C5 118.1(2) . . ?
C1 C10 C9 123.31(19) . . ?
C5 C10 C9 118.6(2) . . ?
C12 C11 C9 126.4(2) . . ?
C12 C11 H11 116.8 . . ?
C9 C11 H11 116.8 . . ?
C11 C12 C13 119.8(2) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
O1 C13 O2 122.57(19) . . ?
O1 C13 C12 126.17(19) . . ?
O2 C13 C12 111.26(17) . . ?
C15 C14 O2 117.4(2) . . ?
C15 C14 C23 122.8(2) . . ?
O2 C14 C23 119.7(2) . . ?
C14 C15 C16 119.9(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 121.5(2) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C19 C18 C17 121.2(2) . . ?
C19 C18 C23 119.6(2) . . ?
C17 C18 C23 119.2(2) . . ?
C20 C19 C18 121.4(2) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C21 119.8(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 O3 117.9(2) . . ?
C21 C22 C23 122.2(2) . . ?
O3 C22 C23 119.7(2) . . ?
C14 C23 C22 126.9(2) . . ?
C14 C23 C18 116.5(2) . . ?
C22 C23 C18 116.6(2) . . ?
O4 C24 O3 122.0(2) . . ?
O4 C24 C25 125.6(2) . . ?
O3 C24 C25 112.39(19) . . ?
C26 C25 C24 124.9(2) . . ?
C26 C25 H25 117.6 . . ?
C24 C25 H25 117.6 . . ?
C25 C26 C27 124.9(2) . . ?
C25 C26 H26 117.5 . . ?
C27 C26 H26 117.5 . . ?
C28 C27 C36 119.2(2) . . ?
C28 C27 C26 118.9(2) . . ?
C36 C27 C26 121.88(18) . . ?
C27 C28 C29 121.5(2) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C30 C29 C28 120.2(2) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 121.2(2) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C30 C31 C32 121.5(2) . . ?
C30 C31 C36 119.2(2) . . ?
C32 C31 C36 119.2(2) . . ?
C33 C32 C31 121.0(2) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 120.1(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 120.7(3) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 121.2(2) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C27 123.47(19) . . ?
C35 C36 C31 117.8(2) . . ?
C27 C36 C31 118.74(19) . . ?
C13 O2 C14 116.95(16) . . ?
C24 O3 C22 117.43(17) . . ?

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
C10 C1 C2 C3 -0.6(4) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 C6 -178.3(3) . . . . ?
C3 C4 C5 C10 -0.1(4) . . . . ?
C4 C5 C6 C7 177.6(3) . . . . ?
C10 C5 C6 C7 -0.5(4) . . . . ?
C5 C6 C7 C8 0.9(4) . . . . ?
C6 C7 C8 C9 -0.7(4) . . . . ?
C7 C8 C9 C10 0.0(3) . . . . ?
C7 C8 C9 C11 179.7(2) . . . . ?
C2 C1 C10 C5 0.1(3) . . . . ?
C2 C1 C10 C9 178.6(2) . . . . ?
C6 C5 C10 C1 178.4(2) . . . . ?
C4 C5 C10 C1 0.3(3) . . . . ?
C6 C5 C10 C9 -0.1(3) . . . . ?
C4 C5 C10 C9 -178.3(2) . . . . ?
C8 C9 C10 C1 -178.1(2) . . . . ?
C11 C9 C10 C1 2.2(3) . . . . ?
C8 C9 C10 C5 0.3(3) . . . . ?
C11 C9 C10 C5 -179.34(18) . . . . ?
C8 C9 C11 C12 29.5(3) . . . . ?
C10 C9 C11 C12 -150.9(2) . . . . ?
C9 C11 C12 C13 -178.9(2) . . . . ?
C11 C12 C13 O1 8.4(3) . . . . ?
C11 C12 C13 O2 -171.5(2) . . . . ?
O2 C14 C15 C16 177.5(2) . . . . ?
C23 C14 C15 C16 1.1(4) . . . . ?
C14 C15 C16 C17 -2.4(4) . . . . ?
C15 C16 C17 C18 1.3(4) . . . . ?
C16 C17 C18 C19 -178.7(3) . . . . ?
C16 C17 C18 C23 1.2(4) . . . . ?
C17 C18 C19 C20 -179.2(2) . . . . ?
C23 C18 C19 C20 0.9(3) . . . . ?
C18 C19 C20 C21 1.2(4) . . . . ?
C19 C20 C21 C22 -1.6(4) . . . . ?
C20 C21 C22 O3 174.7(2) . . . . ?
C20 C21 C22 C23 0.0(4) . . . . ?
C15 C14 C23 C22 -178.9(2) . . . . ?
O2 C14 C23 C22 4.8(3) . . . . ?
C15 C14 C23 C18 1.3(3) . . . . ?
O2 C14 C23 C18 -174.96(18) . . . . ?
C21 C22 C23 C14 -177.8(2) . . . . ?
O3 C22 C23 C14 7.5(3) . . . . ?
C21 C22 C23 C18 2.0(3) . . . . ?
O3 C22 C23 C18 -172.69(17) . . . . ?
C19 C18 C23 C14 177.5(2) . . . . ?
C17 C18 C23 C14 -2.4(3) . . . . ?
C19 C18 C23 C22 -2.4(3) . . . . ?
C17 C18 C23 C22 177.7(2) . . . . ?
O4 C24 C25 C26 171.0(3) . . . . ?
O3 C24 C25 C26 -6.3(3) . . . . ?
C24 C25 C26 C27 -172.5(2) . . . . ?
C25 C26 C27 C28 29.7(3) . . . . ?
C25 C26 C27 C36 -152.6(2) . . . . ?
C36 C27 C28 C29 1.1(3) . . . . ?
C26 C27 C28 C29 178.9(2) . . . . ?
C27 C28 C29 C30 0.4(4) . . . . ?
C28 C29 C30 C31 -0.9(4) . . . . ?
C29 C30 C31 C32 -179.7(2) . . . . ?
C29 C30 C31 C36 -0.2(3) . . . . ?
C30 C31 C32 C33 178.6(2) . . . . ?
C36 C31 C32 C33 -0.9(4) . . . . ?
C31 C32 C33 C34 0.1(4) . . . . ?
C32 C33 C34 C35 1.0(4) . . . . ?
C33 C34 C35 C36 -1.3(4) . . . . ?
C34 C35 C36 C27 179.9(2) . . . . ?
C34 C35 C36 C31 0.5(3) . . . . ?
C28 C27 C36 C35 178.5(2) . . . . ?
C26 C27 C36 C35 0.8(3) . . . . ?
C28 C27 C36 C31 -2.1(3) . . . . ?
C26 C27 C36 C31 -179.78(18) . . . . ?
C30 C31 C36 C35 -178.9(2) . . . . ?
C32 C31 C36 C35 0.6(3) . . . . ?
C30 C31 C36 C27 1.6(3) . . . . ?
C32 C31 C36 C27 -178.9(2) . . . . ?
O1 C13 O2 C14 5.6(3) . . . . ?
C12 C13 O2 C14 -174.50(19) . . . . ?
C15 C14 O2 C13 74.7(3) . . . . ?
C23 C14 O2 C13 -108.8(2) . . . . ?
O4 C24 O3 C22 3.1(4) . . . . ?
C25 C24 O3 C22 -179.5(2) . . . . ?
C21 C22 O3 C24 88.5(3) . . . . ?
C23 C22 O3 C24 -96.7(2) . . . . ?

_refine_diff_density_max         0.228
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.030

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2426761'
loop_
_audit_author_name
_audit_author_address
'Onur Sahin'
;Sinop University
T?rkiye
;
_audit_update_record             
;
2025-06-26 deposited with the CCDC.	2025-07-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H24 O4'
_chemical_formula_sum            'C36 H24 O4'
_chemical_formula_weight         520.55

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   8.8325(7)
_cell_length_b                   21.7745(18)
_cell_length_c                   13.8399(14)
_cell_angle_alpha                90
_cell_angle_beta                 102.856(2)
_cell_angle_gamma                90
_cell_volume                     2595.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293
_cell_measurement_reflns_used    9961
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      22.40

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.086
_shelx_estimated_absorpt_T_min   0.989
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5065
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   Bruker
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-3 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_reflns_number            58261
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.544
_diffrn_reflns_theta_max         26.477
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5346
_reflns_number_gt                3492
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX3 (Bruker, 2013)'
_computing_cell_refinement       'SAINT(Bruker, 2013)'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae, 2020)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0354P)²+0.8795P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5346
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1122
_refine_ls_wR_factor_gt          0.0969
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 1.0838(2) 0.65008(9) 0.78192(16) 0.0523(5) Uani 1 1 d . . . . .
H1 H 0.992794 0.672908 0.764622 0.063 Uiso 1 1 calc R U . . .
C2 C 1.2047(2) 0.67244(10) 0.85190(18) 0.0666(6) Uani 1 1 d . . . . .
H2 H 1.194813 0.710018 0.881846 0.080 Uiso 1 1 calc R U . . .
C3 C 1.3432(3) 0.63950(11) 0.87912(18) 0.0681(7) Uani 1 1 d . . . . .
H3 H 1.425254 0.655124 0.926891 0.082 Uiso 1 1 calc R U . . .
C4 C 1.3577(2) 0.58470(11) 0.83573(16) 0.0569(6) Uani 1 1 d . . . . .
H4 H 1.450399 0.563036 0.854318 0.068 Uiso 1 1 calc R U . . .
C5 C 1.2356(2) 0.55976(9) 0.76304(14) 0.0428(5) Uani 1 1 d . . . . .
C6 C 1.2486(2) 0.50205(9) 0.71897(14) 0.0494(5) Uani 1 1 d . . . . .
H6 H 1.341360 0.480338 0.735951 0.059 Uiso 1 1 calc R U . . .
C7 C 1.1272(2) 0.47798(9) 0.65221(14) 0.0487(5) Uani 1 1 d . . . . .
H7 H 1.136558 0.439565 0.624739 0.058 Uiso 1 1 calc R U . . .
C8 C 0.9872(2) 0.51078(8) 0.62428(13) 0.0431(5) Uani 1 1 d . . . . .
H8 H 0.905406 0.493506 0.578244 0.052 Uiso 1 1 calc R U . . .
C9 C 0.96770(19) 0.56734(8) 0.66274(13) 0.0358(4) Uani 1 1 d . . . . .
C10 C 1.0934(2) 0.59293(8) 0.73488(13) 0.0383(4) Uani 1 1 d . . . . .
C11 C 0.81833(19) 0.60321(8) 0.63393(12) 0.0354(4) Uani 1 1 d . . . . .
H11 H 0.843120 0.646139 0.622820 0.043 Uiso 1 1 calc R U . . .
C12 C 0.6891(2) 0.58131(8) 0.54614(13) 0.0389(4) Uani 1 1 d . . . . .
H12 H 0.709859 0.540673 0.521550 0.047 Uiso 1 1 calc R U . . .
C13 C 0.6405(2) 0.62738(9) 0.46489(13) 0.0412(4) Uani 1 1 d . . . . .
C14 C 0.4392(2) 0.64391(8) 0.32397(14) 0.0459(5) Uani 1 1 d . . . . .
C15 C 0.4795(3) 0.66469(9) 0.24087(15) 0.0577(6) Uani 1 1 d . . . . .
H15 H 0.574948 0.654239 0.227690 0.069 Uiso 1 1 calc R U . . .
C16 C 0.3745(3) 0.70254(10) 0.17422(16) 0.0624(6) Uani 1 1 d . . . . .
H16 H 0.400604 0.716585 0.116592 0.075 Uiso 1 1 calc R U . . .
C17 C 0.2362(3) 0.71834(9) 0.19410(15) 0.0564(6) Uani 1 1 d . . . . .
H17 H 0.168013 0.742817 0.149329 0.068 Uiso 1 1 calc R U . . .
C18 C 0.1934(2) 0.69833(8) 0.28174(14) 0.0467(5) Uani 1 1 d . . . . .
C19 C 0.0514(2) 0.71650(9) 0.30429(17) 0.0557(6) Uani 1 1 d . . . . .
H19 H -0.015073 0.742316 0.260857 0.067 Uiso 1 1 calc R U . . .
C20 C 0.0103(2) 0.69714(9) 0.38761(18) 0.0592(6) Uani 1 1 d . . . . .
H20 H -0.083406 0.709825 0.401060 0.071 Uiso 1 1 calc R U . . .
C21 C 0.1087(2) 0.65790(9) 0.45403(16) 0.0532(5) Uani 1 1 d . . . . .
H21 H 0.079654 0.644358 0.511016 0.064 Uiso 1 1 calc R U . . .
C22 C 0.2459(2) 0.63980(8) 0.43498(14) 0.0425(5) Uani 1 1 d . . . . .
C23 C 0.2967(2) 0.65941(7) 0.34947(13) 0.0411(5) Uani 1 1 d . . . . .
C24 C 0.4364(2) 0.62194(8) 0.58291(14) 0.0389(4) Uani 1 1 d . . . . .
C25 C 0.57100(19) 0.57923(8) 0.61665(12) 0.0369(4) Uani 1 1 d . . . . .
H25 H 0.537159 0.537272 0.626448 0.044 Uiso 1 1 calc R U . . .
C26 C 0.69951(19) 0.60136(8) 0.70436(13) 0.0352(4) Uani 1 1 d . . . . .
H26 H 0.676771 0.643307 0.722548 0.042 Uiso 1 1 calc R U . . .
C27 C 0.73729(19) 0.56183(8) 0.79590(13) 0.0353(4) Uani 1 1 d . . . . .
C28 C 0.7386(2) 0.49907(8) 0.78726(14) 0.0457(5) Uani 1 1 d . . . . .
H28 H 0.717101 0.481718 0.724276 0.055 Uiso 1 1 calc R U . . .
C29 C 0.7711(3) 0.46039(10) 0.86953(17) 0.0623(6) Uani 1 1 d . . . . .
H29 H 0.771980 0.418038 0.861015 0.075 Uiso 1 1 calc R U . . .
C30 C 0.8012(3) 0.48454(11) 0.96131(17) 0.0708(7) Uani 1 1 d . . . . .
H30 H 0.821972 0.458507 1.015938 0.085 Uiso 1 1 calc R U . . .
C31 C 0.8019(2) 0.54866(10) 0.97617(14) 0.0539(5) Uani 1 1 d . . . . .
C32 C 0.8332(3) 0.57429(15) 1.07214(17) 0.0833(8) Uani 1 1 d . . . . .
H32 H 0.852802 0.548342 1.126883 0.100 Uiso 1 1 calc R U . . .
C33 C 0.8352(3) 0.63579(16) 1.08639(19) 0.0871(9) Uani 1 1 d . . . . .
H33 H 0.854780 0.651651 1.150363 0.104 Uiso 1 1 calc R U . . .
C34 C 0.8081(3) 0.67532(12) 1.00537(19) 0.0746(7) Uani 1 1 d . . . . .
H34 H 0.810955 0.717588 1.015280 0.089 Uiso 1 1 calc R U . . .
C35 C 0.7774(2) 0.65215(9) 0.91132(16) 0.0542(5) Uani 1 1 d . . . . .
H35 H 0.759959 0.679208 0.858003 0.065 Uiso 1 1 calc R U . . .
C36 C 0.77139(19) 0.58845(8) 0.89263(13) 0.0395(4) Uani 1 1 d . . . . .
O1 O 0.67217(18) 0.68087(7) 0.47064(11) 0.0742(5) Uani 1 1 d . . . . .
O2 O 0.54070(15) 0.60279(6) 0.38623(9) 0.0503(4) Uani 1 1 d . . . . .
O3 O 0.34052(14) 0.59828(5) 0.50020(9) 0.0461(3) Uani 1 1 d . . . . .
O4 O 0.41743(17) 0.67098(7) 0.61564(11) 0.0685(4) Uani 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
C1 C2 1.362(3) . ?
C1 C10 1.416(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.396(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.355(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.410(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.412(3) . ?
C5 C10 1.426(2) . ?
C6 C7 1.355(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.405(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.368(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.430(2) . ?
C9 C11 1.508(2) . ?
C11 C12 1.546(2) . ?
C11 C26 1.584(2) . ?
C11 H11 0.9800 . ?
C12 C13 1.497(2) . ?
C12 C25 1.580(2) . ?
C12 H12 0.9800 . ?
C13 O1 1.197(2) . ?
C13 O2 1.350(2) . ?
C14 C15 1.355(3) . ?
C14 O2 1.415(2) . ?
C14 C23 1.422(3) . ?
C15 C16 1.418(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.354(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.417(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.415(3) . ?
C18 C23 1.431(2) . ?
C19 C20 1.351(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.405(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.355(3) . ?
C21 H21 0.9300 . ?
C22 O3 1.412(2) . ?
C22 C23 1.421(3) . ?
C24 O4 1.186(2) . ?
C24 O3 1.364(2) . ?
C24 C25 1.500(2) . ?
C25 C26 1.543(2) . ?
C25 H25 0.9800 . ?
C26 C27 1.506(2) . ?
C26 H26 0.9800 . ?
C27 C28 1.372(2) . ?
C27 C36 1.428(2) . ?
C28 C29 1.394(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.346(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.411(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.410(3) . ?
C31 C36 1.422(3) . ?
C32 C33 1.353(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.391(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.366(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.410(3) . ?
C35 H35 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
C2 C1 C10 121.58(19) . . ?
C2 C1 H1 119.2 . . ?
C10 C1 H1 119.2 . . ?
C1 C2 C3 120.6(2) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 121.5(2) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C4 C5 C6 121.87(18) . . ?
C4 C5 C10 119.17(18) . . ?
C6 C5 C10 118.94(17) . . ?
C7 C6 C5 120.70(17) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 120.32(18) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 122.01(18) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C8 C9 C10 118.48(16) . . ?
C8 C9 C11 122.82(16) . . ?
C10 C9 C11 118.69(15) . . ?
C1 C10 C5 117.31(17) . . ?
C1 C10 C9 123.16(16) . . ?
C5 C10 C9 119.53(16) . . ?
C9 C11 C12 119.84(14) . . ?
C9 C11 C26 118.98(14) . . ?
C12 C11 C26 90.08(13) . . ?
C9 C11 H11 108.8 . . ?
C12 C11 H11 108.8 . . ?
C26 C11 H11 108.8 . . ?
C13 C12 C11 114.97(15) . . ?
C13 C12 C25 111.39(14) . . ?
C11 C12 C25 89.82(13) . . ?
C13 C12 H12 112.9 . . ?
C11 C12 H12 112.9 . . ?
C25 C12 H12 112.9 . . ?
O1 C13 O2 122.75(17) . . ?
O1 C13 C12 125.35(17) . . ?
O2 C13 C12 111.53(16) . . ?
C15 C14 O2 118.56(19) . . ?
C15 C14 C23 123.04(18) . . ?
O2 C14 C23 118.34(17) . . ?
C14 C15 C16 119.3(2) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C17 C16 C15 120.3(2) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 121.3(2) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C19 C18 C17 121.42(19) . . ?
C19 C18 C23 119.23(19) . . ?
C17 C18 C23 119.3(2) . . ?
C20 C19 C18 121.38(19) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C21 120.2(2) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 120.0(2) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 O3 119.30(18) . . ?
C21 C22 C23 122.44(17) . . ?
O3 C22 C23 118.22(16) . . ?
C22 C23 C14 126.61(16) . . ?
C22 C23 C18 116.72(18) . . ?
C14 C23 C18 116.66(18) . . ?
O4 C24 O3 123.12(16) . . ?
O4 C24 C25 127.49(17) . . ?
O3 C24 C25 109.15(15) . . ?
C24 C25 C26 116.40(15) . . ?
C24 C25 C12 112.12(14) . . ?
C26 C25 C12 90.33(13) . . ?
C24 C25 H25 112.1 . . ?
C26 C25 H25 112.1 . . ?
C12 C25 H25 112.1 . . ?
C27 C26 C25 118.01(14) . . ?
C27 C26 C11 118.62(14) . . ?
C25 C26 C11 89.77(12) . . ?
C27 C26 H26 109.6 . . ?
C25 C26 H26 109.6 . . ?
C11 C26 H26 109.6 . . ?
C28 C27 C36 118.81(16) . . ?
C28 C27 C26 120.03(16) . . ?
C36 C27 C26 121.16(15) . . ?
C27 C28 C29 122.33(19) . . ?
C27 C28 H28 118.8 . . ?
C29 C28 H28 118.8 . . ?
C30 C29 C28 119.8(2) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 121.19(19) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C32 C31 C30 121.5(2) . . ?
C32 C31 C36 119.1(2) . . ?
C30 C31 C36 119.38(19) . . ?
C33 C32 C31 121.5(2) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C32 C33 C34 120.0(2) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 120.1(2) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 122.0(2) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C35 C36 C31 117.24(18) . . ?
C35 C36 C27 124.25(17) . . ?
C31 C36 C27 118.51(17) . . ?
C13 O2 C14 116.83(14) . . ?
C24 O3 C22 117.58(13) . . ?

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
C10 C1 C2 C3 0.4(3) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C3 C4 C5 C6 -178.6(2) . . . . ?
C3 C4 C5 C10 -0.2(3) . . . . ?
C4 C5 C6 C7 177.30(18) . . . . ?
C10 C5 C6 C7 -1.1(3) . . . . ?
C5 C6 C7 C8 1.3(3) . . . . ?
C6 C7 C8 C9 -0.1(3) . . . . ?
C7 C8 C9 C10 -1.2(3) . . . . ?
C7 C8 C9 C11 -179.85(17) . . . . ?
C2 C1 C10 C5 -0.6(3) . . . . ?
C2 C1 C10 C9 178.53(19) . . . . ?
C4 C5 C10 C1 0.5(3) . . . . ?
C6 C5 C10 C1 178.90(17) . . . . ?
C4 C5 C10 C9 -178.66(17) . . . . ?
C6 C5 C10 C9 -0.2(3) . . . . ?
C8 C9 C10 C1 -177.75(17) . . . . ?
C11 C9 C10 C1 1.0(3) . . . . ?
C8 C9 C10 C5 1.3(2) . . . . ?
C11 C9 C10 C5 -179.95(15) . . . . ?
C8 C9 C11 C12 -9.8(3) . . . . ?
C10 C9 C11 C12 171.47(15) . . . . ?
C8 C9 C11 C26 98.8(2) . . . . ?
C10 C9 C11 C26 -79.9(2) . . . . ?
C9 C11 C12 C13 -122.59(17) . . . . ?
C26 C11 C12 C13 113.40(15) . . . . ?
C9 C11 C12 C25 123.77(16) . . . . ?
C26 C11 C12 C25 -0.24(12) . . . . ?
C11 C12 C13 O1 -13.9(3) . . . . ?
C25 C12 C13 O1 86.4(2) . . . . ?
C11 C12 C13 O2 172.95(15) . . . . ?
C25 C12 C13 O2 -86.75(18) . . . . ?
O2 C14 C15 C16 175.73(17) . . . . ?
C23 C14 C15 C16 -1.5(3) . . . . ?
C14 C15 C16 C17 0.8(3) . . . . ?
C15 C16 C17 C18 0.7(3) . . . . ?
C16 C17 C18 C19 177.81(18) . . . . ?
C16 C17 C18 C23 -1.5(3) . . . . ?
C17 C18 C19 C20 179.64(18) . . . . ?
C23 C18 C19 C20 -1.0(3) . . . . ?
C18 C19 C20 C21 -0.3(3) . . . . ?
C19 C20 C21 C22 0.6(3) . . . . ?
C20 C21 C22 O3 -177.31(17) . . . . ?
C20 C21 C22 C23 0.5(3) . . . . ?
C21 C22 C23 C14 178.81(18) . . . . ?
O3 C22 C23 C14 -3.4(3) . . . . ?
C21 C22 C23 C18 -1.7(3) . . . . ?
O3 C22 C23 C18 176.10(14) . . . . ?
C15 C14 C23 C22 -179.83(18) . . . . ?
O2 C14 C23 C22 2.9(3) . . . . ?
C15 C14 C23 C18 0.7(3) . . . . ?
O2 C14 C23 C18 -176.57(15) . . . . ?
C19 C18 C23 C22 1.9(2) . . . . ?
C17 C18 C23 C22 -178.70(16) . . . . ?
C19 C18 C23 C14 -178.53(16) . . . . ?
C17 C18 C23 C14 0.8(2) . . . . ?
O4 C24 C25 C26 0.3(3) . . . . ?
O3 C24 C25 C26 174.82(14) . . . . ?
O4 C24 C25 C12 -101.7(2) . . . . ?
O3 C24 C25 C12 72.77(18) . . . . ?
C13 C12 C25 C24 2.2(2) . . . . ?
C11 C12 C25 C24 119.08(15) . . . . ?
C13 C12 C25 C26 -116.65(15) . . . . ?
C11 C12 C25 C26 0.24(12) . . . . ?
C24 C25 C26 C27 122.01(17) . . . . ?
C12 C25 C26 C27 -122.95(15) . . . . ?
C24 C25 C26 C11 -115.28(15) . . . . ?
C12 C25 C26 C11 -0.24(12) . . . . ?
C9 C11 C26 C27 -2.3(2) . . . . ?
C12 C11 C26 C27 122.43(15) . . . . ?
C9 C11 C26 C25 -124.48(15) . . . . ?
C12 C11 C26 C25 0.24(12) . . . . ?
C25 C26 C27 C28 38.8(2) . . . . ?
C11 C26 C27 C28 -67.7(2) . . . . ?
C25 C26 C27 C36 -140.87(16) . . . . ?
C11 C26 C27 C36 112.57(18) . . . . ?
C36 C27 C28 C29 0.4(3) . . . . ?
C26 C27 C28 C29 -179.27(18) . . . . ?
C27 C28 C29 C30 0.6(3) . . . . ?
C28 C29 C30 C31 -0.5(4) . . . . ?
C29 C30 C31 C32 179.9(2) . . . . ?
C29 C30 C31 C36 -0.5(3) . . . . ?
C30 C31 C32 C33 179.4(2) . . . . ?
C36 C31 C32 C33 -0.2(4) . . . . ?
C31 C32 C33 C34 -0.8(4) . . . . ?
C32 C33 C34 C35 0.9(4) . . . . ?
C33 C34 C35 C36 0.2(4) . . . . ?
C34 C35 C36 C31 -1.3(3) . . . . ?
C34 C35 C36 C27 178.92(19) . . . . ?
C32 C31 C36 C35 1.2(3) . . . . ?
C30 C31 C36 C35 -178.37(19) . . . . ?
C32 C31 C36 C27 -178.93(19) . . . . ?
C30 C31 C36 C27 1.5(3) . . . . ?
C28 C27 C36 C35 178.39(18) . . . . ?
C26 C27 C36 C35 -1.9(3) . . . . ?
C28 C27 C36 C31 -1.4(2) . . . . ?
C26 C27 C36 C31 178.28(16) . . . . ?
O1 C13 O2 C14 -18.3(3) . . . . ?
C12 C13 O2 C14 155.06(16) . . . . ?
C15 C14 O2 C13 96.5(2) . . . . ?
C23 C14 O2 C13 -86.1(2) . . . . ?
O4 C24 O3 C22 19.7(3) . . . . ?
C25 C24 O3 C22 -155.07(15) . . . . ?
C21 C22 O3 C24 -83.7(2) . . . . ?
C23 C22 O3 C24 98.42(19) . . . . ?

_refine_diff_density_max         0.164
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.034

