# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_toy2901a_manji-ph_hexane_x-ray_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2qch9x
_database_code_depnum_ccdc_archive 'CCDC 2513489'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2026-ppqmj 2026
loop_
_audit_author_name
_audit_author_address
'Hideto Ito'
;Nagoya University
Japan
;
_audit_update_record             
;
2025-12-05 deposited with the CCDC.	2026-03-08 downloaded from the CCDC.
;
_audit_creation_date             2025-12-05
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.05 svn.r3537 for Rigaku Oxford Diffraction, GUI svn.r5625)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        2l
_chemical_formula_moiety         'C30 H30'
_chemical_formula_sum            'C30 H30'
_chemical_formula_weight         390.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H'
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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.5363(4)
_cell_length_b                   18.5669(6)
_cell_length_c                   18.7109(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.586(4)
_cell_angle_gamma                90
_cell_volume                     4551.0(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13415
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.9720
_cell_measurement_theta_min      1.8890
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.957
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.45
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.821
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19876
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.821
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.805
_diffrn_reflns_theta_min         1.903
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.821
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      8.00  38.00   0.50    5.00    --    3.24 -99.00   0.00   60
  2  ω     -9.00  30.00   0.50    5.00    --    3.24 -99.00  60.00   78
  3  ω     -4.00  21.00   0.50    5.00    --    3.24 -62.00  20.00   50
  4  ω     -8.00  35.00   0.50    5.00    --    3.24 -99.00 -90.00   86
  5  ω    -64.00 -28.00   0.50    5.00    --    3.24 -62.00  20.00   72
  6  ω    -14.00  75.00   0.50    5.00    --    3.24  62.00 158.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0285708000
_diffrn_orient_matrix_UB_12      -0.0000852000
_diffrn_orient_matrix_UB_13      -0.0373978000
_diffrn_orient_matrix_UB_21      -0.0314857000
_diffrn_orient_matrix_UB_22      -0.0278457000
_diffrn_orient_matrix_UB_23      0.0079997000
_diffrn_orient_matrix_UB_31      -0.0335448000
_diffrn_orient_matrix_UB_32      0.0261360000
_diffrn_orient_matrix_UB_33      0.0084591000
_diffrn_oxdiff_digest_frames     
;
01ed0769aafd41101ebb16bd4adda3923e00025ae31
;
_diffrn_oxdiff_digest_hkl        
;
01cd1919f8b137e52626060be4c7c20a69ca03
;
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4807
_reflns_number_total             5343
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.082
_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     271
_refine_ls_number_reflns         5343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0465
_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)+(0.0593P)²+2.2792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1181
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H003), C16(H008)
2.b Secondary CH2 refined with riding coordinates:
 C24(H00A,H00B), C9(H00C,H00D), C7(H00E,H00F), C17(H00I,H00J)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H004), C23(H009), C5(H00G), C2(H00H), C30(H00K), C28(H00L), C26(H00M),
 C4(H00N), C27(H00O), C3(H00P), C22(H00Q), C15(H00R), C11(H00S), C29(H00T),
 C19(H00U), C21(H00V), C12(H00W), C14(H00X), C13(H00Y), C20(H00Z)
;
_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
C25 C 0.78983(7) 0.45442(5) 0.60907(5) 0.02088(19) Uani 1 1 d . . . . .
C24 C 0.80132(8) 0.52739(5) 0.57634(5) 0.0236(2) Uani 1 1 d . . . . .
H00A H 0.783812 0.522912 0.521876 0.028 Uiso 1 1 calc R . . . .
H00B H 0.873780 0.542209 0.592640 0.028 Uiso 1 1 calc R . . . .
C8 C 0.75021(7) 0.59456(5) 0.68160(5) 0.02090(19) Uani 1 1 d . . . . .
H003 H 0.735947 0.546330 0.700584 0.025 Uiso 1 1 calc R . . . .
C6 C 0.87503(7) 0.54349(5) 0.83909(6) 0.0263(2) Uani 1 1 d . . . . .
H004 H 0.853543 0.501929 0.809664 0.032 Uiso 1 1 calc R . . . .
C10 C 0.56447(8) 0.63856(6) 0.66223(5) 0.0254(2) Uani 1 1 d . . . . .
C18 C 0.71996(8) 0.65332(5) 0.47640(5) 0.0250(2) Uani 1 1 d . . . . .
C9 C 0.67534(7) 0.64849(5) 0.70239(5) 0.0239(2) Uani 1 1 d . . . . .
H00C H 0.681571 0.644657 0.756117 0.029 Uiso 1 1 calc R . . . .
H00D H 0.696336 0.697825 0.692553 0.029 Uiso 1 1 calc R . . . .
C16 C 0.73461(7) 0.58713(5) 0.59742(5) 0.02093(19) Uani 1 1 d . . . . .
H008 H 0.661829 0.572844 0.576500 0.025 Uiso 1 1 calc R . . . .
C23 C 0.79225(8) 0.65095(5) 0.43514(6) 0.0271(2) Uani 1 1 d . . . . .
H009 H 0.862704 0.653507 0.459727 0.033 Uiso 1 1 calc R . . . .
C1 C 0.88347(7) 0.60936(5) 0.80489(5) 0.0224(2) Uani 1 1 d . . . . .
C7 C 0.86053(7) 0.61462(6) 0.72175(5) 0.0247(2) Uani 1 1 d . . . . .
H00E H 0.907798 0.582470 0.704166 0.030 Uiso 1 1 calc R . . . .
H00F H 0.874043 0.664538 0.708209 0.030 Uiso 1 1 calc R . . . .
C5 C 0.89765(8) 0.53803(6) 0.91548(6) 0.0301(2) Uani 1 1 d . . . . .
H00G H 0.891977 0.492814 0.937880 0.036 Uiso 1 1 calc R . . . .
C2 C 0.91552(8) 0.66902(6) 0.84958(6) 0.0264(2) Uani 1 1 d . . . . .
H00H H 0.922458 0.714160 0.827436 0.032 Uiso 1 1 calc R . . . .
C17 C 0.75133(8) 0.65833(5) 0.55960(5) 0.0261(2) Uani 1 1 d . . . . .
H00I H 0.711486 0.696987 0.575794 0.031 Uiso 1 1 calc R . . . .
H00J H 0.824401 0.671671 0.575574 0.031 Uiso 1 1 calc R . . . .
C30 C 0.87203(8) 0.41980(6) 0.65635(6) 0.0289(2) Uani 1 1 d . . . . .
H00K H 0.936311 0.443352 0.670519 0.035 Uiso 1 1 calc R . . . .
C28 C 0.76847(9) 0.31604(6) 0.66314(6) 0.0312(2) Uani 1 1 d . . . . .
H00L H 0.761461 0.268886 0.680953 0.037 Uiso 1 1 calc R . . . .
C26 C 0.69639(8) 0.41883(5) 0.59043(6) 0.0257(2) Uani 1 1 d . . . . .
H00M H 0.638929 0.441866 0.559062 0.031 Uiso 1 1 calc R . . . .
C4 C 0.92845(8) 0.59816(7) 0.95923(6) 0.0314(2) Uani 1 1 d . . . . .
H00N H 0.943188 0.594476 1.011493 0.038 Uiso 1 1 calc R . . . .
C27 C 0.68584(8) 0.35015(6) 0.61696(6) 0.0297(2) Uani 1 1 d . . . . .
H00O H 0.621582 0.326506 0.603335 0.036 Uiso 1 1 calc R . . . .
C3 C 0.93761(8) 0.66382(6) 0.92607(6) 0.0309(2) Uani 1 1 d . . . . .
H00P H 0.958999 0.705278 0.955689 0.037 Uiso 1 1 calc R . . . .
C22 C 0.76337(9) 0.64493(6) 0.35865(6) 0.0321(2) Uani 1 1 d . . . . .
H00Q H 0.813847 0.643164 0.331434 0.038 Uiso 1 1 calc R . . . .
C15 C 0.50827(9) 0.69550(6) 0.62423(6) 0.0335(2) Uani 1 1 d . . . . .
H00R H 0.540685 0.740608 0.622431 0.040 Uiso 1 1 calc R . . . .
C11 C 0.51481(8) 0.57287(6) 0.66314(7) 0.0334(2) Uani 1 1 d . . . . .
H00S H 0.551715 0.532908 0.688239 0.040 Uiso 1 1 calc R . . . .
C29 C 0.86115(9) 0.35111(6) 0.68310(7) 0.0349(3) Uani 1 1 d . . . . .
H00T H 0.917964 0.328216 0.715344 0.042 Uiso 1 1 calc R . . . .
C19 C 0.61742(9) 0.64981(7) 0.43895(7) 0.0384(3) Uani 1 1 d . . . . .
H00U H 0.566682 0.651333 0.465948 0.046 Uiso 1 1 calc R . . . .
C21 C 0.66123(11) 0.64152(7) 0.32231(6) 0.0424(3) Uani 1 1 d . . . . .
H00V H 0.641047 0.637410 0.270035 0.051 Uiso 1 1 calc R . . . .
C12 C 0.41188(9) 0.56516(8) 0.62773(7) 0.0429(3) Uani 1 1 d . . . . .
H00W H 0.379065 0.520093 0.628843 0.052 Uiso 1 1 calc R . . . .
C14 C 0.40526(9) 0.68767(8) 0.58871(7) 0.0427(3) Uani 1 1 d . . . . .
H00X H 0.368143 0.727208 0.562878 0.051 Uiso 1 1 calc R . . . .
C13 C 0.35724(9) 0.62269(9) 0.59101(7) 0.0445(3) Uani 1 1 d . . . . .
H00Y H 0.286758 0.617461 0.567407 0.053 Uiso 1 1 calc R . . . .
C20 C 0.58833(10) 0.64413(9) 0.36260(7) 0.0499(4) Uani 1 1 d . . . . .
H00Z H 0.517935 0.642002 0.337768 0.060 Uiso 1 1 calc R . . . .


_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
C25 C24 1.5108(13) . ?
C25 C30 1.3922(14) . ?
C25 C26 1.3913(14) . ?
C24 C16 1.5429(13) . ?
C8 C9 1.5426(13) . ?
C8 C16 1.5417(12) . ?
C8 C7 1.5388(13) . ?
C6 C1 1.3983(14) . ?
C6 C5 1.3880(15) . ?
C10 C9 1.5109(14) . ?
C10 C15 1.3891(15) . ?
C10 C11 1.3948(15) . ?
C18 C23 1.3913(15) . ?
C18 C17 1.5098(13) . ?
C18 C19 1.3901(15) . ?
C16 C17 1.5428(13) . ?
C23 C22 1.3900(15) . ?
C1 C7 1.5108(13) . ?
C1 C2 1.3898(14) . ?
C5 C4 1.3850(17) . ?
C2 C3 1.3899(14) . ?
C30 C29 1.3913(16) . ?
C28 C27 1.3828(15) . ?
C28 C29 1.3788(17) . ?
C26 C27 1.3888(14) . ?
C4 C3 1.3876(16) . ?
C22 C21 1.3800(18) . ?
C15 C14 1.3929(16) . ?
C11 C12 1.3914(16) . ?
C19 C20 1.3869(18) . ?
C21 C20 1.385(2) . ?
C12 C13 1.380(2) . ?
C14 C13 1.376(2) . ?

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
C30 C25 C24 121.61(9) . . ?
C26 C25 C24 120.28(9) . . ?
C26 C25 C30 118.07(9) . . ?
C25 C24 C16 114.48(8) . . ?
C16 C8 C9 112.71(8) . . ?
C7 C8 C9 109.77(8) . . ?
C7 C8 C16 112.76(7) . . ?
C5 C6 C1 120.85(10) . . ?
C15 C10 C9 120.60(10) . . ?
C15 C10 C11 117.92(10) . . ?
C11 C10 C9 121.47(10) . . ?
C23 C18 C17 121.31(9) . . ?
C19 C18 C23 118.12(10) . . ?
C19 C18 C17 120.57(9) . . ?
C10 C9 C8 115.39(8) . . ?
C8 C16 C24 112.77(8) . . ?
C8 C16 C17 113.18(7) . . ?
C17 C16 C24 109.63(8) . . ?
C22 C23 C18 121.28(10) . . ?
C6 C1 C7 120.56(9) . . ?
C2 C1 C6 118.10(9) . . ?
C2 C1 C7 121.33(9) . . ?
C1 C7 C8 114.19(8) . . ?
C4 C5 C6 120.35(10) . . ?
C3 C2 C1 121.19(10) . . ?
C18 C17 C16 112.61(8) . . ?
C29 C30 C25 120.78(10) . . ?
C29 C28 C27 119.38(10) . . ?
C27 C26 C25 121.02(9) . . ?
C5 C4 C3 119.44(10) . . ?
C28 C27 C26 120.27(10) . . ?
C4 C3 C2 120.07(10) . . ?
C21 C22 C23 119.87(10) . . ?
C10 C15 C14 121.21(12) . . ?
C12 C11 C10 120.80(12) . . ?
C28 C29 C30 120.46(10) . . ?
C20 C19 C18 120.75(11) . . ?
C22 C21 C20 119.53(11) . . ?
C13 C12 C11 120.29(12) . . ?
C13 C14 C15 120.03(12) . . ?
C14 C13 C12 119.74(11) . . ?
C21 C20 C19 120.45(12) . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method loop
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.070
_oxdiff_exptl_absorpt_empirical_full_min 0.351
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
####################################################################### 
# 
# 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_toy2758a_c24h17o_chcl3-hexane_xray_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2ql06k
_database_code_depnum_ccdc_archive 'CCDC 2519748'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2026-ppqmj 2026
loop_
_audit_author_name
_audit_author_address
'Hideto Ito'
;Nagoya University
Japan
;
_audit_update_record             
;
2025-12-31 deposited with the CCDC.	2026-03-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_toy2758a_c24h17o_chcl3-hexane_xray_auto 
;
PROBLEM: Hirshfeld Test Diff for    O1       --C5       .        8.5 s.u.
RESPONSE: The refinement as an inversion twin was examined; however, the refined BASF parameter converged to an insignificant value and no improvement in the refinement statistics was observed. Re-measurement of diffraction data led to essentially identical results, indicating that crystal twinning is unlikely. Several disorder models were also tested. Splitting of selected oxygen atoms resulted in a slight improvement in R values; however, the Hooft parameter remained unimproved. Moreover, the split models required additional constraints (e.g., AFIX restraints for the five-membered ring) to retain chemically reasonable geometries, suggesting that such disorder treatments are not appropriate for the present structure. Application of ADP restraints (RIGU and DELU) to oxygen atoms did not eliminate Alert level B, which is attributed to the limited precision in determining the oxygen atomic positions rather than to deficiencies in the structural model. Based on these considerations, the final refinement was carried out without twinning or disorder modeling. The absolute structure could not be reliably determined owing to weak anomalous scattering.
;
# Added during the CSD deposition process: Wednesday 31 December 2025 05:40 PM
# end Validation Reply Form

_audit_creation_date             2025-12-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        5d
_chemical_formula_moiety         'C24 H16 O'
_chemical_formula_sum            'C24 H16 O'
_chemical_formula_weight         320.37
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O Cl'
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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   7.8386(5)
_cell_length_b                   5.8767(4)
_cell_length_c                   34.430(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1586.02(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5786
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.6960
_cell_measurement_theta_min      2.3660
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.824
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            8615
_diffrn_reflns_point_group_measured_fraction_full 0.851
_diffrn_reflns_point_group_measured_fraction_max 0.665
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.761
_diffrn_reflns_theta_min         2.366
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.824
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00  32.00   0.25    1.00    --    3.09 -99.00   0.00  104
  2  ω     -7.00  24.00   0.25    1.00    --    3.09 -99.00  30.00  124
  3  ω    -71.00 -45.00   0.25    1.00    --    3.09 -56.00 122.00  104
  4  ω    -18.00  15.00   0.25    1.00    --    3.09 -56.00 122.00  132
  5  ω    -11.00  15.00   0.25    1.00    --    3.09  57.00 -90.00  104
  6  ω     41.00  69.00   0.25    1.00    --    3.09  57.00 -90.00  112
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0591966000
_diffrn_orient_matrix_UB_12      0.0907682000
_diffrn_orient_matrix_UB_13      -0.0018711000
_diffrn_orient_matrix_UB_21      0.0147731000
_diffrn_orient_matrix_UB_22      -0.0029631000
_diffrn_orient_matrix_UB_23      0.0203158000
_diffrn_orient_matrix_UB_31      0.0667912000
_diffrn_orient_matrix_UB_32      -0.0795555000
_diffrn_orient_matrix_UB_33      -0.0028611000
_diffrn_oxdiff_digest_hkl        
;
011e2b2ff212ce0a2c65c1b5ac1c92e7fea531
;
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.588
_reflns_Friedel_fraction_full    0.696
_reflns_Friedel_fraction_max     0.500
_reflns_number_gt                2829
_reflns_number_total             3011
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 
;
 Flack x determined using 994 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3011
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.087
_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)+(0.0804P)²+0.6113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1337
_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:
 C5(H5), C15(H15), C8(H8), C7(H7), C11(H11), C10(H10), C13(H13), C22(H22),
 C12(H12), C17(H17), C3(H3), C24(H24), C21(H21), C25(H25), C19(H19), C20(H20)
;
_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 0.3527(4) 0.2259(5) 0.51913(8) 0.0362(6) Uani 1 1 d . . . . .
C5 C 0.2968(4) 0.2241(5) 0.48070(8) 0.0198(6) Uani 1 1 d . . . . .
H5 H 0.303276 0.097711 0.463560 0.024 Uiso 1 1 calc R U . . .
C15 C 0.4643(3) 0.3423(5) 0.59560(8) 0.0162(5) Uani 1 1 d . . . . .
H15 H 0.499862 0.201895 0.584599 0.019 Uiso 1 1 calc R U . . .
C8 C 0.3626(4) 0.7600(5) 0.62729(8) 0.0172(6) Uani 1 1 d . . . . .
H8 H 0.328271 0.902571 0.637688 0.021 Uiso 1 1 calc R U . . .
C7 C 0.3202(4) 0.7052(5) 0.58981(8) 0.0181(6) Uani 1 1 d . . . . .
H7 H 0.256505 0.809881 0.574586 0.022 Uiso 1 1 calc R U . . .
C11 C 0.5916(4) 0.5039(6) 0.71177(9) 0.0216(6) Uani 1 1 d . . . . .
H11 H 0.619515 0.539123 0.737945 0.026 Uiso 1 1 calc R U . . .
C9 C 0.4573(3) 0.6061(5) 0.65082(8) 0.0155(5) Uani 1 1 d . . . . .
C10 C 0.4997(4) 0.6566(5) 0.68988(9) 0.0185(6) Uani 1 1 d . . . . .
H10 H 0.464349 0.796816 0.701031 0.022 Uiso 1 1 calc R U . . .
C14 C 0.5086(3) 0.3943(5) 0.63472(8) 0.0152(6) Uani 1 1 d . . . . .
C6 C 0.3707(3) 0.4926(5) 0.57343(8) 0.0170(6) Uani 1 1 d . . . . .
C13 C 0.6038(3) 0.2403(5) 0.65789(8) 0.0175(6) Uani 1 1 d . . . . .
H13 H 0.639349 0.098788 0.647305 0.021 Uiso 1 1 calc R U . . .
C2 C 0.3220(4) 0.4370(5) 0.53353(9) 0.0198(6) Uani 1 1 d . . . . .
C22 C 0.0172(4) 0.6725(6) 0.31840(9) 0.0241(7) Uani 1 1 d . . . . .
H22 H -0.038978 0.813105 0.313771 0.029 Uiso 1 1 calc R U . . .
C12 C 0.6448(4) 0.2947(6) 0.69545(9) 0.0206(6) Uani 1 1 d . . . . .
H12 H 0.709398 0.190984 0.710661 0.025 Uiso 1 1 calc R U . . .
C17 C 0.1984(4) 0.3400(6) 0.40158(8) 0.0205(6) Uani 1 1 d . . . . .
H17 H 0.254030 0.198781 0.406048 0.025 Uiso 1 1 calc R U . . .
C3 C 0.2457(4) 0.5678(5) 0.50474(9) 0.0210(6) Uani 1 1 d . . . . .
H3 H 0.209524 0.721524 0.506989 0.025 Uiso 1 1 calc R U . . .
C23 C 0.0648(3) 0.6107(6) 0.35684(9) 0.0198(6) Uani 1 1 d . . . . .
C24 C 0.0328(4) 0.7551(6) 0.38914(9) 0.0248(7) Uani 1 1 d . . . . .
H24 H -0.024178 0.896013 0.385287 0.030 Uiso 1 1 calc R U . . .
C18 C 0.1471(3) 0.3979(5) 0.36344(9) 0.0197(6) Uani 1 1 d . . . . .
C16 C 0.1692(3) 0.4844(6) 0.43228(8) 0.0204(6) Uani 1 1 d . . . . .
C4 C 0.2323(4) 0.4289(6) 0.47170(8) 0.0217(6) Uani 1 1 d . . . . .
C21 C 0.0525(4) 0.5288(6) 0.28795(9) 0.0259(7) Uani 1 1 d . . . . .
H21 H 0.021874 0.571626 0.262278 0.031 Uiso 1 1 calc R U . . .
C25 C 0.0829(4) 0.6937(6) 0.42563(9) 0.0242(7) Uani 1 1 d . . . . .
H25 H 0.059894 0.792183 0.446877 0.029 Uiso 1 1 calc R U . . .
C19 C 0.1796(4) 0.2538(6) 0.33121(9) 0.0234(6) Uani 1 1 d . . . . .
H19 H 0.233900 0.111165 0.335156 0.028 Uiso 1 1 calc R U . . .
C20 C 0.1336(4) 0.3185(6) 0.29452(10) 0.0268(7) Uani 1 1 d . . . . .
H20 H 0.156548 0.220468 0.273221 0.032 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 C5 1.394(4) . ?
O1 C2 1.358(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.342(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.424(4) . ?
C15 C6 1.379(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.371(4) . ?
C8 C9 1.423(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.427(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.376(5) . ?
C11 C12 1.415(5) . ?
C9 C10 1.417(4) . ?
C9 C14 1.421(4) . ?
C10 H10 0.9500 . ?
C14 C13 1.418(4) . ?
C6 C2 1.463(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.370(4) . ?
C2 C3 1.389(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.422(4) . ?
C22 C21 1.374(5) . ?
C12 H12 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.415(4) . ?
C17 C16 1.375(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.404(4) . ?
C23 C24 1.421(4) . ?
C23 C18 1.425(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.365(4) . ?
C18 C19 1.419(4) . ?
C16 C4 1.481(4) . ?
C16 C25 1.422(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.408(5) . ?
C25 H25 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.368(5) . ?
C20 H20 0.9500 . ?

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 O1 C5 107.3(3) . . ?
O1 C5 H5 125.3 . . ?
C4 C5 O1 109.3(3) . . ?
C4 C5 H5 125.3 . . ?
C14 C15 H15 119.5 . . ?
C6 C15 H15 119.5 . . ?
C6 C15 C14 121.1(3) . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.9(3) . . ?
C9 C8 H8 119.6 . . ?
C8 C7 H7 119.6 . . ?
C8 C7 C6 120.7(3) . . ?
C6 C7 H7 119.6 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C9 C8 122.0(3) . . ?
C10 C9 C14 119.2(3) . . ?
C14 C9 C8 118.8(3) . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C9 C14 C15 119.2(3) . . ?
C13 C14 C15 121.6(3) . . ?
C13 C14 C9 119.2(3) . . ?
C15 C6 C7 119.3(3) . . ?
C15 C6 C2 121.0(3) . . ?
C7 C6 C2 119.6(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
O1 C2 C6 120.1(3) . . ?
O1 C2 C3 108.7(3) . . ?
C3 C2 C6 131.2(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.2(3) . . ?
C2 C3 H3 126.6 . . ?
C2 C3 C4 106.8(3) . . ?
C4 C3 H3 126.6 . . ?
C22 C23 C18 119.4(3) . . ?
C24 C23 C22 122.0(3) . . ?
C24 C23 C18 118.6(3) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(3) . . ?
C25 C24 H24 119.6 . . ?
C17 C18 C23 119.2(3) . . ?
C17 C18 C19 122.1(3) . . ?
C19 C18 C23 118.7(3) . . ?
C17 C16 C4 120.9(3) . . ?
C17 C16 C25 119.3(3) . . ?
C25 C16 C4 119.8(3) . . ?
C5 C4 C3 107.8(3) . . ?
C5 C4 C16 122.3(3) . . ?
C3 C4 C16 129.8(3) . . ?
C22 C21 H21 119.7 . . ?
C22 C21 C20 120.5(3) . . ?
C20 C21 H21 119.7 . . ?
C24 C25 C16 120.9(3) . . ?
C24 C25 H25 119.5 . . ?
C16 C25 H25 119.5 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C21 C20 H20 119.6 . . ?
C19 C20 C21 120.8(3) . . ?
C19 C20 H20 119.6 . . ?

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 C5 C4 C3 -0.1(4) . . . . ?
O1 C5 C4 C16 177.2(3) . . . . ?
O1 C2 C3 C4 -0.7(3) . . . . ?
C5 O1 C2 C6 -178.8(2) . . . . ?
C5 O1 C2 C3 0.6(3) . . . . ?
C15 C14 C13 C12 180.0(3) . . . . ?
C15 C6 C2 O1 7.1(4) . . . . ?
C15 C6 C2 C3 -172.1(3) . . . . ?
C8 C7 C6 C15 -0.6(4) . . . . ?
C8 C7 C6 C2 179.2(3) . . . . ?
C8 C9 C10 C11 -179.9(3) . . . . ?
C8 C9 C14 C15 0.2(4) . . . . ?
C8 C9 C14 C13 179.7(3) . . . . ?
C7 C8 C9 C10 -178.7(3) . . . . ?
C7 C8 C9 C14 0.4(4) . . . . ?
C7 C6 C2 O1 -172.7(3) . . . . ?
C7 C6 C2 C3 8.1(5) . . . . ?
C9 C8 C7 C6 -0.2(4) . . . . ?
C9 C14 C13 C12 0.5(4) . . . . ?
C10 C11 C12 C13 -0.8(4) . . . . ?
C10 C9 C14 C15 179.3(2) . . . . ?
C10 C9 C14 C13 -1.2(4) . . . . ?
C14 C15 C6 C7 1.2(4) . . . . ?
C14 C15 C6 C2 -178.6(2) . . . . ?
C14 C9 C10 C11 1.0(4) . . . . ?
C14 C13 C12 C11 0.5(4) . . . . ?
C6 C15 C14 C9 -1.0(4) . . . . ?
C6 C15 C14 C13 179.5(3) . . . . ?
C6 C2 C3 C4 178.6(3) . . . . ?
C2 O1 C5 C4 -0.3(4) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C2 C3 C4 C16 -176.6(3) . . . . ?
C22 C23 C24 C25 -178.7(3) . . . . ?
C22 C23 C18 C17 178.3(3) . . . . ?
C22 C23 C18 C19 0.2(4) . . . . ?
C22 C21 C20 C19 -0.4(5) . . . . ?
C12 C11 C10 C9 0.0(4) . . . . ?
C17 C18 C19 C20 -177.7(3) . . . . ?
C17 C16 C4 C5 -10.4(4) . . . . ?
C17 C16 C4 C3 166.4(3) . . . . ?
C17 C16 C25 C24 -1.6(5) . . . . ?
C23 C22 C21 C20 0.9(5) . . . . ?
C23 C24 C25 C16 0.3(5) . . . . ?
C23 C18 C19 C20 0.3(4) . . . . ?
C24 C23 C18 C17 -1.7(4) . . . . ?
C24 C23 C18 C19 -179.8(3) . . . . ?
C18 C17 C16 C4 -176.3(3) . . . . ?
C18 C17 C16 C25 1.2(4) . . . . ?
C18 C23 C24 C25 1.4(4) . . . . ?
C18 C19 C20 C21 -0.2(5) . . . . ?
C16 C17 C18 C23 0.5(4) . . . . ?
C16 C17 C18 C19 178.5(3) . . . . ?
C4 C16 C25 C24 175.9(3) . . . . ?
C21 C22 C23 C24 179.2(3) . . . . ?
C21 C22 C23 C18 -0.8(4) . . . . ?
C25 C16 C4 C5 172.2(3) . . . . ?
C25 C16 C4 C3 -11.1(5) . . . . ?

_olex2_exptl_crystal_mounting_method loop
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.558
_oxdiff_exptl_absorpt_empirical_full_min 0.658
