# 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. 
# 
#######################################################################

data_1_a
_database_code_depnum_ccdc_archive 'CCDC 2386337'
loop_
_audit_author_name
_audit_author_address
'Use My Details'
; Anhui academy of scienece and technology
China
;
_audit_update_record             
;
2024-09-24 deposited with the CCDC.	2024-12-03 downloaded from the CCDC.
;
_audit_creation_date             2024-05-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H18 Cl2 O3'
_chemical_formula_sum            'C30 H18 Cl2 O3'
_chemical_formula_weight         497.34
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.5894(8)
_cell_length_b                   7.3292(4)
_cell_length_c                   26.5878(17)
_cell_angle_alpha                90
_cell_angle_beta                 95.011(2)
_cell_angle_gamma                90
_cell_volume                     2443.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9283
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      3.34
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.943
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1398 before and 0.0548 after correction.
The Ratio of minimum to maximum transmission is 0.9340.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            68376
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.508
_diffrn_reflns_theta_min         3.343
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.976
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4716
_reflns_number_total             5488
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.063
_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)+(0.0582P)²+0.6357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1295
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C20(H20), C26(H26), C18(H18), C30(H30), C27(H27), C11(H11), C28(H28),
 C14(H14), C24(H24), C29(H29), C9(H9), C10(H10), C17(H17), C16(H16), C22(H22),
 C15(H15), C23(H23)
;
_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
Cl Cl 0.40422(5) 0.35939(8) 0.15563(2) 0.0847(2) Uani 1 1 d . . . . .
Cl1 Cl 1.07142(6) 0.75851(9) 0.46541(2) 0.0981(2) Uani 1 1 d . . . . .
O003 O 0.65999(7) 0.30089(14) 0.30494(3) 0.0439(2) Uani 1 1 d . . . . .
O004 O 0.46755(9) 0.3720(2) 0.39240(4) 0.0659(3) Uani 1 1 d . . . . .
O005 O 0.69505(13) 0.58838(17) 0.45054(5) 0.0736(4) Uani 1 1 d . . . . .
C2 C 0.69595(11) 0.3709(2) 0.38654(5) 0.0453(3) Uani 1 1 d . . . . .
C1 C 0.61663(11) 0.3397(2) 0.34928(5) 0.0448(3) Uani 1 1 d . . . . .
C25 C 0.82762(11) 0.2934(2) 0.26958(5) 0.0438(3) Uani 1 1 d . . . . .
C3 C 0.79449(11) 0.3506(2) 0.36433(5) 0.0451(3) Uani 1 1 d . . . . .
C12 C 0.68179(12) 0.4289(2) 0.43987(5) 0.0494(3) Uani 1 1 d . . . . .
C4 C 0.76833(11) 0.3097(2) 0.31436(5) 0.0430(3) Uani 1 1 d . . . . .
C6 C 0.42535(11) 0.3131(2) 0.30558(6) 0.0465(3) Uani 1 1 d . . . . .
C13 C 0.65722(11) 0.2904(2) 0.47740(5) 0.0468(3) Uani 1 1 d . . . . .
C7 C 0.45043(12) 0.3481(2) 0.25655(6) 0.0492(3) Uani 1 1 d . . . . .
H7 H 0.517580 0.391334 0.250463 0.059 Uiso 1 1 calc R U . . .
C19 C 0.90299(12) 0.3701(2) 0.39055(5) 0.0499(3) Uani 1 1 d . . . . .
C5 C 0.50137(11) 0.3444(2) 0.35142(5) 0.0473(3) Uani 1 1 d . . . . .
C20 C 0.93231(13) 0.5335(2) 0.41411(5) 0.0555(4) Uani 1 1 d . . . . .
H20 H 0.884066 0.629547 0.414245 0.067 Uiso 1 1 calc R U . . .
C26 C 0.92922(12) 0.3680(2) 0.26878(6) 0.0512(3) Uani 1 1 d . . . . .
H26 H 0.963259 0.417332 0.298125 0.061 Uiso 1 1 calc R U . . .
C18 C 0.62152(13) 0.3493(2) 0.52287(6) 0.0562(4) Uani 1 1 d . . . . .
H18 H 0.610797 0.472908 0.528488 0.067 Uiso 1 1 calc R U . . .
C8 C 0.37329(14) 0.3173(2) 0.21690(6) 0.0567(4) Uani 1 1 d . . . . .
C30 C 0.77889(13) 0.2171(2) 0.22538(6) 0.0552(4) Uani 1 1 d . . . . .
H30 H 0.711335 0.165714 0.225335 0.066 Uiso 1 1 calc R U . . .
C27 C 0.97983(13) 0.3691(2) 0.22468(7) 0.0595(4) Uani 1 1 d . . . . .
H27 H 1.047363 0.420380 0.224406 0.071 Uiso 1 1 calc R U . . .
C11 C 0.32433(13) 0.2510(3) 0.31403(7) 0.0599(4) Uani 1 1 d . . . . .
H11 H 0.307024 0.230168 0.346837 0.072 Uiso 1 1 calc R U . . .
C28 C 0.93058(16) 0.2947(3) 0.18115(7) 0.0664(5) Uani 1 1 d . . . . .
H28 H 0.964659 0.296375 0.151494 0.080 Uiso 1 1 calc R U . . .
C14 C 0.67236(15) 0.1067(2) 0.46933(6) 0.0594(4) Uani 1 1 d . . . . .
H14 H 0.695526 0.066728 0.438939 0.071 Uiso 1 1 calc R U . . .
C24 C 0.97617(14) 0.2284(3) 0.39157(7) 0.0655(4) Uani 1 1 d . . . . .
H24 H 0.957038 0.118058 0.376037 0.079 Uiso 1 1 calc R U . . .
C29 C 0.83076(16) 0.2176(3) 0.18152(6) 0.0678(5) Uani 1 1 d . . . . .
H29 H 0.798098 0.165787 0.152208 0.081 Uiso 1 1 calc R U . . .
C21 C 1.03521(15) 0.5516(3) 0.43761(6) 0.0665(5) Uani 1 1 d . . . . .
C9 C 0.27331(15) 0.2527(3) 0.22563(8) 0.0695(5) Uani 1 1 d . . . . .
H9 H 0.222606 0.231557 0.198683 0.083 Uiso 1 1 calc R U . . .
C10 C 0.24932(15) 0.2201(3) 0.27377(9) 0.0727(5) Uani 1 1 d . . . . .
H10 H 0.182066 0.176710 0.279611 0.087 Uiso 1 1 calc R U . . .
C17 C 0.60220(17) 0.2231(3) 0.55945(7) 0.0727(5) Uani 1 1 d . . . . .
H17 H 0.578562 0.261859 0.589866 0.087 Uiso 1 1 calc R U . . .
C16 C 0.61768(19) 0.0412(3) 0.55118(8) 0.0809(6) Uani 1 1 d . . . . .
H16 H 0.604159 -0.043038 0.575988 0.097 Uiso 1 1 calc R U . . .
C22 C 1.10744(16) 0.4117(4) 0.43846(8) 0.0805(6) Uani 1 1 d . . . . .
H22 H 1.175711 0.426278 0.454332 0.097 Uiso 1 1 calc R U . . .
C15 C 0.65303(19) -0.0182(3) 0.50651(8) 0.0766(5) Uani 1 1 d . . . . .
H15 H 0.663938 -0.142058 0.501290 0.092 Uiso 1 1 calc R U . . .
C23 C 1.07762(16) 0.2500(4) 0.41558(9) 0.0817(6) Uani 1 1 d . . . . .
H23 H 1.125880 0.153798 0.416165 0.098 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
Cl C8 1.7354(18) . ?
Cl1 C21 1.730(2) . ?
O003 C1 1.3714(15) . ?
O003 C4 1.3667(16) . ?
O004 C5 1.2209(17) . ?
O005 C12 1.211(2) . ?
C2 C1 1.3631(19) . ?
C2 C3 1.427(2) . ?
C2 C12 1.5059(18) . ?
C1 C5 1.458(2) . ?
C25 C4 1.4644(18) . ?
C25 C26 1.393(2) . ?
C25 C30 1.394(2) . ?
C3 C4 1.3736(19) . ?
C3 C19 1.485(2) . ?
C12 C13 1.475(2) . ?
C6 C7 1.392(2) . ?
C6 C5 1.500(2) . ?
C6 C11 1.387(2) . ?
C13 C18 1.395(2) . ?
C13 C14 1.380(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.388(2) . ?
C19 C20 1.387(2) . ?
C19 C24 1.387(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.395(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.383(2) . ?
C18 H18 0.9300 . ?
C18 C17 1.379(3) . ?
C8 C9 1.383(3) . ?
C30 H30 0.9300 . ?
C30 C29 1.385(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.377(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.383(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.379(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.384(3) . ?
C24 H24 0.9300 . ?
C24 C23 1.386(3) . ?
C29 H29 0.9300 . ?
C21 C22 1.370(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.362(3) . ?
C10 H10 0.9300 . ?
C17 H17 0.9300 . ?
C17 C16 1.368(3) . ?
C16 H16 0.9300 . ?
C16 C15 1.375(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.370(3) . ?
C15 H15 0.9300 . ?
C23 H23 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
C4 O003 C1 107.36(10) . . ?
C1 C2 C3 106.85(12) . . ?
C1 C2 C12 126.32(13) . . ?
C3 C2 C12 126.70(13) . . ?
O003 C1 C5 120.71(12) . . ?
C2 C1 O003 109.77(12) . . ?
C2 C1 C5 129.52(13) . . ?
C26 C25 C4 120.94(13) . . ?
C26 C25 C30 118.78(13) . . ?
C30 C25 C4 120.01(13) . . ?
C2 C3 C19 126.35(12) . . ?
C4 C3 C2 106.21(12) . . ?
C4 C3 C19 127.44(13) . . ?
O005 C12 C2 117.91(14) . . ?
O005 C12 C13 122.58(13) . . ?
C13 C12 C2 119.46(13) . . ?
O003 C4 C25 114.74(11) . . ?
O003 C4 C3 109.80(12) . . ?
C3 C4 C25 135.08(13) . . ?
C7 C6 C5 123.50(13) . . ?
C11 C6 C7 119.88(14) . . ?
C11 C6 C5 116.58(14) . . ?
C18 C13 C12 118.43(14) . . ?
C14 C13 C12 121.79(14) . . ?
C14 C13 C18 119.74(15) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 C6 118.72(15) . . ?
C8 C7 H7 120.6 . . ?
C20 C19 C3 119.50(15) . . ?
C20 C19 C24 119.20(15) . . ?
C24 C19 C3 121.30(15) . . ?
O004 C5 C1 117.69(13) . . ?
O004 C5 C6 120.20(13) . . ?
C1 C5 C6 122.10(12) . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 119.01(18) . . ?
C21 C20 H20 120.5 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.48(15) . . ?
C27 C26 H26 119.8 . . ?
C13 C18 H18 120.2 . . ?
C17 C18 C13 119.62(17) . . ?
C17 C18 H18 120.2 . . ?
C7 C8 Cl 118.99(14) . . ?
C9 C8 Cl 120.02(13) . . ?
C9 C8 C7 120.99(16) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 C25 120.22(15) . . ?
C29 C30 H30 119.9 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.22(15) . . ?
C28 C27 H27 119.9 . . ?
C6 C11 H11 119.9 . . ?
C10 C11 C6 120.15(17) . . ?
C10 C11 H11 119.9 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.01(15) . . ?
C29 C28 H28 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 119.96(16) . . ?
C15 C14 H14 120.0 . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.47(19) . . ?
C23 C24 H24 119.8 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.28(16) . . ?
C28 C29 H29 119.9 . . ?
C20 C21 Cl1 118.34(17) . . ?
C22 C21 Cl1 119.95(15) . . ?
C22 C21 C20 121.70(18) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.84(16) . . ?
C10 C9 H9 120.1 . . ?
C11 C10 H10 119.8 . . ?
C9 C10 C11 120.41(17) . . ?
C9 C10 H10 119.8 . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.24(18) . . ?
C16 C17 H17 119.9 . . ?
C17 C16 H16 119.7 . . ?
C17 C16 C15 120.61(19) . . ?
C15 C16 H16 119.7 . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 119.00(17) . . ?
C23 C22 H22 120.5 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.84(19) . . ?
C16 C15 H15 120.1 . . ?
C24 C23 H23 119.7 . . ?
C22 C23 C24 120.6(2) . . ?
C22 C23 H23 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl C8 C9 C10 -179.92(16) . . . . ?
Cl1 C21 C22 C23 -179.05(16) . . . . ?
O003 C1 C5 O004 176.93(14) . . . . ?
O003 C1 C5 C6 -1.9(2) . . . . ?
O005 C12 C13 C18 16.7(2) . . . . ?
O005 C12 C13 C14 -160.94(17) . . . . ?
C2 C1 C5 O004 -3.7(3) . . . . ?
C2 C1 C5 C6 177.54(15) . . . . ?
C2 C3 C4 O003 -0.98(17) . . . . ?
C2 C3 C4 C25 171.30(16) . . . . ?
C2 C3 C19 C20 -58.9(2) . . . . ?
C2 C3 C19 C24 121.71(18) . . . . ?
C2 C12 C13 C18 -166.09(14) . . . . ?
C2 C12 C13 C14 16.3(2) . . . . ?
C1 O003 C4 C25 -173.01(12) . . . . ?
C1 O003 C4 C3 1.00(16) . . . . ?
C1 C2 C3 C4 0.59(17) . . . . ?
C1 C2 C3 C19 -179.33(15) . . . . ?
C1 C2 C12 O005 -100.7(2) . . . . ?
C1 C2 C12 C13 81.9(2) . . . . ?
C25 C26 C27 C28 -0.7(3) . . . . ?
C25 C30 C29 C28 -0.5(3) . . . . ?
C3 C2 C1 O003 0.02(17) . . . . ?
C3 C2 C1 C5 -179.43(15) . . . . ?
C3 C2 C12 O005 74.5(2) . . . . ?
C3 C2 C12 C13 -102.86(18) . . . . ?
C3 C19 C20 C21 -178.52(14) . . . . ?
C3 C19 C24 C23 179.01(17) . . . . ?
C12 C2 C1 O003 176.02(14) . . . . ?
C12 C2 C1 C5 -3.4(3) . . . . ?
C12 C2 C3 C4 -175.40(15) . . . . ?
C12 C2 C3 C19 4.7(2) . . . . ?
C12 C13 C18 C17 -177.33(16) . . . . ?
C12 C13 C14 C15 176.98(16) . . . . ?
C4 O003 C1 C2 -0.62(16) . . . . ?
C4 O003 C1 C5 178.89(13) . . . . ?
C4 C25 C26 C27 -173.00(15) . . . . ?
C4 C25 C30 C29 173.63(16) . . . . ?
C4 C3 C19 C20 121.20(17) . . . . ?
C4 C3 C19 C24 -58.2(2) . . . . ?
C6 C7 C8 Cl -179.62(12) . . . . ?
C6 C7 C8 C9 -0.1(2) . . . . ?
C6 C11 C10 C9 -1.0(3) . . . . ?
C13 C18 C17 C16 -0.2(3) . . . . ?
C13 C14 C15 C16 0.7(3) . . . . ?
C7 C6 C5 O004 154.99(16) . . . . ?
C7 C6 C5 C1 -26.2(2) . . . . ?
C7 C6 C11 C10 1.4(3) . . . . ?
C7 C8 C9 C10 0.6(3) . . . . ?
C19 C3 C4 O003 178.93(14) . . . . ?
C19 C3 C4 C25 -8.8(3) . . . . ?
C19 C20 C21 Cl1 178.38(12) . . . . ?
C19 C20 C21 C22 -0.7(2) . . . . ?
C19 C24 C23 C22 -0.3(3) . . . . ?
C5 C6 C7 C8 -178.84(14) . . . . ?
C5 C6 C11 C10 179.53(16) . . . . ?
C20 C19 C24 C23 -0.4(3) . . . . ?
C20 C21 C22 C23 0.0(3) . . . . ?
C26 C25 C4 O003 154.62(14) . . . . ?
C26 C25 C4 C3 -17.4(3) . . . . ?
C26 C25 C30 C29 -0.6(3) . . . . ?
C26 C27 C28 C29 -0.4(3) . . . . ?
C18 C13 C14 C15 -0.6(3) . . . . ?
C18 C17 C16 C15 0.3(3) . . . . ?
C8 C9 C10 C11 -0.1(3) . . . . ?
C30 C25 C4 O003 -19.5(2) . . . . ?
C30 C25 C4 C3 168.52(18) . . . . ?
C30 C25 C26 C27 1.2(2) . . . . ?
C27 C28 C29 C30 1.0(3) . . . . ?
C11 C6 C7 C8 -0.9(2) . . . . ?
C11 C6 C5 O004 -23.0(2) . . . . ?
C11 C6 C5 C1 155.72(15) . . . . ?
C14 C13 C18 C17 0.3(2) . . . . ?
C24 C19 C20 C21 0.9(2) . . . . ?
C21 C22 C23 C24 0.5(3) . . . . ?
C17 C16 C15 C14 -0.5(3) . . . . ?

_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_mo_20240430c_0m
_database_code_depnum_ccdc_archive 'CCDC 2386338'
loop_
_audit_author_name
_audit_author_address
'Use My Details'
; Anhui academy of scienece and technology
China
;
_audit_update_record             
;
2024-09-24 deposited with the CCDC.	2024-12-03 downloaded from the CCDC.
;
_audit_creation_date             2024-05-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H24 O3, 0.05[C6H14]'
_chemical_formula_sum            'C32 H24 O3'
_chemical_formula_weight         456.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.436(17)
_cell_length_b                   7.306(8)
_cell_length_c                   26.63(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.18(5)
_cell_angle_gamma                90
_cell_volume                     2414(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.456
_cell_measurement_theta_min      2.150
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1541
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            70026
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.726
_diffrn_reflns_theta_min         2.163
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5254
_reflns_number_total             5645
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.277
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5645
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1316
_refine_ls_R_factor_gt           0.1266
_refine_ls_restrained_S_all      1.279
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1380P)²+2.3738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2964
_refine_ls_wR_factor_ref         0.2999
_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. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.02 and sigma for terminal
atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C20(H20), C14(H14), C5(H5), C32(H32), C17(H17), C28(H28), C25(H25),
 C15(H15), C16(H16), C4(H4), C3(H3), C18(H18), C29(H29), C31(H31), C23(H23),
 C30(H30), C24(H24)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.34024(15) 0.7016(3) 0.69501(7) 0.0271(4) Uani 1 1 d . . . . .
O2 O 0.5365(2) 0.6256(4) 0.60889(9) 0.0513(7) Uani 1 1 d . . . . .
O3 O 0.3177(3) 0.4082(4) 0.55262(10) 0.0565(8) Uani 1 1 d . . . . .
C12 C 0.2318(2) 0.6926(4) 0.68563(10) 0.0261(6) Uani 1 1 d . . . . .
C6 C 0.5763(2) 0.6881(4) 0.69467(11) 0.0291(6) Uani 1 1 d . . . . .
C19 C 0.0982(2) 0.6295(5) 0.61055(11) 0.0341(7) Uani 1 1 d . . . . .
C13 C 0.1707(2) 0.7133(4) 0.72984(10) 0.0277(6) Uani 1 1 d . . . . .
C11 C 0.2068(2) 0.6497(4) 0.63629(10) 0.0281(6) Uani 1 1 d . . . . .
C9 C 0.3856(2) 0.6585(4) 0.65157(10) 0.0273(6) Uani 1 1 d . . . . .
C7 C 0.5501(2) 0.6529(4) 0.74351(11) 0.0311(6) Uani 1 1 d . . . . .
H7 H 0.4823 0.6064 0.7491 0.037 Uiso 1 1 calc R U . . .
C8 C 0.5019(2) 0.6547(4) 0.64972(11) 0.0311(6) Uani 1 1 d . . . . .
C26 C 0.3237(2) 0.5670(4) 0.56239(10) 0.0316(6) Uani 1 1 d . . . . .
C10 C 0.3067(2) 0.6269(4) 0.61497(10) 0.0267(6) Uani 1 1 d . . . . .
C27 C 0.3440(2) 0.7056(4) 0.52409(11) 0.0317(6) Uani 1 1 d . . . . .
C20 C 0.0690(3) 0.4690(5) 0.58620(11) 0.0379(7) Uani 1 1 d . . . . .
H20 H 0.1191 0.3748 0.5853 0.045 Uiso 1 1 calc R U . . .
C14 C 0.0689(2) 0.6356(5) 0.73110(12) 0.0345(7) Uani 1 1 d . . . . .
H14 H 0.0361 0.5813 0.7024 0.041 Uiso 1 1 calc R U . . .
C5 C 0.6779(2) 0.7557(5) 0.68644(14) 0.0412(8) Uani 1 1 d . . . . .
H5 H 0.6964 0.7780 0.6538 0.049 Uiso 1 1 calc R U . . .
C32 C 0.3263(3) 0.8873(5) 0.53234(12) 0.0431(8) Uani 1 1 d . . . . .
H32 H 0.3032 0.9256 0.5631 0.052 Uiso 1 1 calc R U . . .
C17 C 0.2183(3) 0.7938(5) 0.77262(12) 0.0383(7) Uani 1 1 d . . . . .
H17 H 0.2864 0.8457 0.7721 0.046 Uiso 1 1 calc R U . . .
C2 C 0.6238(3) 0.6862(4) 0.78406(12) 0.0376(7) Uani 1 1 d . . . . .
C21 C -0.0334(3) 0.4446(6) 0.56304(13) 0.0512(10) Uani 1 1 d . U . . .
C28 C 0.3782(3) 0.6482(5) 0.47879(12) 0.0417(8) Uani 1 1 d . . . . .
H28 H 0.3897 0.5244 0.4730 0.050 Uiso 1 1 calc R U . . .
C25 C 0.0237(3) 0.7688(6) 0.61086(15) 0.0483(9) Uani 1 1 d . . . . .
H25 H 0.0422 0.8785 0.6270 0.058 Uiso 1 1 calc R U . . .
C15 C 0.0168(3) 0.6390(5) 0.77496(14) 0.0433(8) Uani 1 1 d . . . . .
H15 H -0.0513 0.5870 0.7758 0.052 Uiso 1 1 calc R U . . .
C16 C 0.0649(3) 0.7187(6) 0.81713(14) 0.0497(9) Uani 1 1 d . . . . .
H16 H 0.0296 0.7197 0.8467 0.060 Uiso 1 1 calc R U . . .
C4 C 0.7504(3) 0.7892(6) 0.72618(17) 0.0521(9) Uani 1 1 d . . . . .
H4 H 0.8183 0.8350 0.7206 0.063 Uiso 1 1 calc R U . . .
C3 C 0.7235(3) 0.7556(5) 0.77447(16) 0.0506(9) Uani 1 1 d . . . . .
H3 H 0.7736 0.7802 0.8013 0.061 Uiso 1 1 calc R U . . .
C1 C 0.5951(4) 0.6465(6) 0.83641(14) 0.0565(10) Uani 1 1 d . U . . .
H1A H 0.5208 0.6109 0.8358 0.085 Uiso 1 1 calc R U . . .
H1B H 0.6065 0.7542 0.8568 0.085 Uiso 1 1 calc R U . . .
H1C H 0.6397 0.5490 0.8503 0.085 Uiso 1 1 calc R U . . .
C18 C 0.1649(3) 0.7975(6) 0.81630(13) 0.0503(9) Uani 1 1 d . . . . .
H18 H 0.1966 0.8533 0.8451 0.060 Uiso 1 1 calc R U . . .
C29 C 0.3953(4) 0.7743(7) 0.44225(15) 0.0592(11) Uani 1 1 d . . . . .
H29 H 0.4192 0.7362 0.4117 0.071 Uiso 1 1 calc R U . . .
C31 C 0.3426(4) 1.0136(6) 0.49539(17) 0.0621(11) Uani 1 1 d . . . . .
H31 H 0.3302 1.1373 0.5008 0.074 Uiso 1 1 calc R U . . .
C23 C -0.1059(3) 0.5859(8) 0.56430(17) 0.0636(12) Uani 1 1 d . U . . .
H23 H -0.1750 0.5711 0.5491 0.076 Uiso 1 1 calc R U . . .
C30 C 0.3775(4) 0.9545(7) 0.45048(17) 0.0663(12) Uani 1 1 d . . . . .
H30 H 0.3890 1.0391 0.4254 0.080 Uiso 1 1 calc R U . . .
C24 C -0.0784(3) 0.7470(7) 0.58738(18) 0.0642(12) Uani 1 1 d . U . . .
H24 H -0.1281 0.8421 0.5874 0.077 Uiso 1 1 calc R U . . .
C22 C -0.0638(4) 0.2677(7) 0.53798(17) 0.0711(14) Uani 1 1 d . U . . .
H22A H -0.0021 0.1883 0.5392 0.107 Uiso 1 1 calc R U . . .
H22B H -0.0884 0.2900 0.5035 0.107 Uiso 1 1 calc R U . . .
H22C H -0.1203 0.2108 0.5551 0.107 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C12 1.354(4) . ?
O1 C9 1.360(3) . ?
O2 C8 1.217(4) . ?
O3 C26 1.190(4) . ?
C12 C13 1.455(4) . ?
C12 C11 1.365(4) . ?
C6 C7 1.388(4) . ?
C6 C8 1.479(4) . ?
C6 C5 1.389(4) . ?
C19 C11 1.476(4) . ?
C19 C20 1.376(5) . ?
C19 C25 1.377(5) . ?
C13 C14 1.390(4) . ?
C13 C17 1.377(4) . ?
C11 C10 1.414(4) . ?
C9 C8 1.451(4) . ?
C9 C10 1.351(4) . ?
C7 H7 0.9300 . ?
C7 C2 1.386(5) . ?
C26 C10 1.497(4) . ?
C26 C27 1.472(5) . ?
C27 C32 1.366(5) . ?
C27 C28 1.374(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.386(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.377(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.362(5) . ?
C32 H32 0.9300 . ?
C32 C31 1.375(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(5) . ?
C2 C3 1.381(6) . ?
C2 C1 1.492(5) . ?
C21 C23 1.372(7) . ?
C21 C22 1.491(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.368(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.384(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.364(6) . ?
C16 H16 0.9300 . ?
C16 C18 1.372(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.375(6) . ?
C3 H3 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C18 H18 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.356(7) . ?
C31 H31 0.9300 . ?
C31 C30 1.371(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.360(8) . ?
C30 H30 0.9300 . ?
C24 H24 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 O1 C9 107.5(2) . . ?
O1 C12 C13 114.7(2) . . ?
O1 C12 C11 110.1(2) . . ?
C11 C12 C13 135.0(3) . . ?
C7 C6 C8 123.5(3) . . ?
C7 C6 C5 119.5(3) . . ?
C5 C6 C8 117.0(3) . . ?
C20 C19 C11 120.4(3) . . ?
C20 C19 C25 118.6(3) . . ?
C25 C19 C11 121.1(3) . . ?
C14 C13 C12 120.5(3) . . ?
C17 C13 C12 119.7(3) . . ?
C17 C13 C14 119.4(3) . . ?
C12 C11 C19 127.4(3) . . ?
C12 C11 C10 105.5(2) . . ?
C10 C11 C19 127.1(3) . . ?
O1 C9 C8 120.6(2) . . ?
C10 C9 O1 109.2(2) . . ?
C10 C9 C8 130.2(3) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 C6 120.7(3) . . ?
C2 C7 H7 119.7 . . ?
O2 C8 C6 120.7(3) . . ?
O2 C8 C9 116.9(3) . . ?
C9 C8 C6 122.4(3) . . ?
O3 C26 C10 118.6(3) . . ?
O3 C26 C27 122.0(3) . . ?
C27 C26 C10 119.3(3) . . ?
C11 C10 C26 126.8(3) . . ?
C9 C10 C11 107.6(3) . . ?
C9 C10 C26 125.5(3) . . ?
C32 C27 C26 121.3(3) . . ?
C32 C27 C28 120.1(3) . . ?
C28 C27 C26 118.6(3) . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.5(4) . . ?
C21 C20 H20 119.3 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 H5 120.0 . . ?
C27 C32 H32 119.9 . . ?
C27 C32 C31 120.2(3) . . ?
C31 C32 H32 119.9 . . ?
C13 C17 H17 119.9 . . ?
C13 C17 C18 120.1(3) . . ?
C18 C17 H17 119.9 . . ?
C7 C2 C1 120.3(3) . . ?
C3 C2 C7 118.2(3) . . ?
C3 C2 C1 121.5(3) . . ?
C20 C21 C22 120.3(4) . . ?
C23 C21 C20 118.5(4) . . ?
C23 C21 C22 121.2(4) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.6(4) . . ?
C29 C28 H28 120.2 . . ?
C19 C25 H25 119.7 . . ?
C19 C25 C24 120.5(4) . . ?
C24 C25 H25 119.7 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C18 120.6(3) . . ?
C18 C16 H16 119.7 . . ?
C5 C4 H4 119.9 . . ?
C5 C4 C3 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C17 C18 H18 120.1 . . ?
C16 C18 C17 119.8(3) . . ?
C16 C18 H18 120.1 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(4) . . ?
C30 C29 H29 119.9 . . ?
C32 C31 H31 120.5 . . ?
C30 C31 C32 119.0(4) . . ?
C30 C31 H31 120.5 . . ?
C21 C23 H23 119.4 . . ?
C24 C23 C21 121.2(4) . . ?
C24 C23 H23 119.4 . . ?
C29 C30 C31 120.8(4) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C25 C24 H24 120.1 . . ?
C23 C24 C25 119.7(4) . . ?
C23 C24 H24 120.1 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C12 C13 C14 -153.3(3) . . . . ?
O1 C12 C13 C17 19.9(4) . . . . ?
O1 C12 C11 C19 -179.0(3) . . . . ?
O1 C12 C11 C10 1.5(3) . . . . ?
O1 C9 C8 O2 -175.8(3) . . . . ?
O1 C9 C8 C6 2.9(4) . . . . ?
O1 C9 C10 C11 -0.4(3) . . . . ?
O1 C9 C10 C26 -176.9(3) . . . . ?
O3 C26 C10 C11 -79.6(4) . . . . ?
O3 C26 C10 C9 96.2(4) . . . . ?
O3 C26 C27 C32 164.7(4) . . . . ?
O3 C26 C27 C28 -13.4(5) . . . . ?
C12 O1 C9 C8 -179.4(3) . . . . ?
C12 O1 C9 C10 1.4(3) . . . . ?
C12 C13 C14 C15 173.0(3) . . . . ?
C12 C13 C17 C18 -173.5(3) . . . . ?
C12 C11 C10 C9 -0.7(3) . . . . ?
C12 C11 C10 C26 175.7(3) . . . . ?
C6 C7 C2 C3 0.2(5) . . . . ?
C6 C7 C2 C1 -179.5(3) . . . . ?
C6 C5 C4 C3 0.3(6) . . . . ?
C19 C11 C10 C9 179.9(3) . . . . ?
C19 C11 C10 C26 -3.8(5) . . . . ?
C19 C20 C21 C23 0.7(5) . . . . ?
C19 C20 C21 C22 -178.5(3) . . . . ?
C19 C25 C24 C23 0.7(7) . . . . ?
C13 C12 C11 C19 7.8(6) . . . . ?
C13 C12 C11 C10 -171.7(3) . . . . ?
C13 C14 C15 C16 0.1(5) . . . . ?
C13 C17 C18 C16 0.8(6) . . . . ?
C11 C12 C13 C14 19.8(5) . . . . ?
C11 C12 C13 C17 -167.0(3) . . . . ?
C11 C19 C20 C21 178.1(3) . . . . ?
C11 C19 C25 C24 -178.8(3) . . . . ?
C9 O1 C12 C13 172.9(2) . . . . ?
C9 O1 C12 C11 -1.8(3) . . . . ?
C7 C6 C8 O2 -154.2(3) . . . . ?
C7 C6 C8 C9 27.1(5) . . . . ?
C7 C6 C5 C4 -0.9(5) . . . . ?
C7 C2 C3 C4 -0.8(5) . . . . ?
C8 C6 C7 C2 179.6(3) . . . . ?
C8 C6 C5 C4 -179.9(3) . . . . ?
C8 C9 C10 C11 -179.5(3) . . . . ?
C8 C9 C10 C26 4.0(5) . . . . ?
C26 C27 C32 C31 -178.0(4) . . . . ?
C26 C27 C28 C29 178.6(3) . . . . ?
C10 C9 C8 O2 3.2(5) . . . . ?
C10 C9 C8 C6 -178.1(3) . . . . ?
C10 C26 C27 C32 -13.4(4) . . . . ?
C10 C26 C27 C28 168.6(3) . . . . ?
C27 C26 C10 C11 98.6(4) . . . . ?
C27 C26 C10 C9 -85.7(4) . . . . ?
C27 C32 C31 C30 -0.4(7) . . . . ?
C27 C28 C29 C30 -0.7(6) . . . . ?
C20 C19 C11 C12 -123.3(3) . . . . ?
C20 C19 C11 C10 56.1(4) . . . . ?
C20 C19 C25 C24 0.4(5) . . . . ?
C20 C21 C23 C24 0.4(6) . . . . ?
C14 C13 C17 C18 -0.2(5) . . . . ?
C14 C15 C16 C18 0.6(6) . . . . ?
C5 C6 C7 C2 0.7(4) . . . . ?
C5 C6 C8 O2 24.7(5) . . . . ?
C5 C6 C8 C9 -154.0(3) . . . . ?
C5 C4 C3 C2 0.6(6) . . . . ?
C32 C27 C28 C29 0.5(5) . . . . ?
C32 C31 C30 C29 0.3(8) . . . . ?
C17 C13 C14 C15 -0.2(5) . . . . ?
C21 C23 C24 C25 -1.1(7) . . . . ?
C28 C27 C32 C31 0.0(6) . . . . ?
C28 C29 C30 C31 0.3(8) . . . . ?
C25 C19 C11 C12 55.8(5) . . . . ?
C25 C19 C11 C10 -124.8(4) . . . . ?
C25 C19 C20 C21 -1.1(5) . . . . ?
C15 C16 C18 C17 -1.0(6) . . . . ?
C1 C2 C3 C4 178.9(4) . . . . ?
C22 C21 C23 C24 179.7(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.181 0.089 0.618 9.2 1.6 '0.05 hexane'
2 0.181 0.411 0.118 9.2 1.6 '0.05 hexane'
3 0.819 -0.089 0.382 9.2 1.6 '0.05 hexane'
4 0.819 0.589 0.882 9.2 1.6 '0.05 hexane'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
