# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2025

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

data_240416_c3_0m
_database_code_depnum_ccdc_archive 'CCDC 2406767'
loop_
_audit_author_name
_audit_author_address
'Ziping Cao'
;Qufu Normal University
China
;
_audit_update_record             
;
2025-03-10 deposited with the CCDC.	2025-04-20 downloaded from the CCDC.
;
_audit_creation_date             2025-03-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H16 O'
_chemical_formula_sum            'C27 H16 O'
_chemical_formula_weight         356.40
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.2290(7)
_cell_length_b                   8.9609(11)
_cell_length_c                   17.0384(19)
_cell_angle_alpha                103.426(3)
_cell_angle_beta                 94.535(3)
_cell_angle_gamma                100.782(3)
_cell_volume                     901.22(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2908
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.969
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6442
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0632 before and 0.0507 after correction.
The Ratio of minimum to maximum transmission is 0.8639.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9502
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.391
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_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           30.0
_diffrn_source_power             1.5
_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                1835
_reflns_number_total             3171
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker Apex3'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.158
_refine_diff_density_min         -0.124
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       0.012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3171
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.019
_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)+(0.0605P)²+0.0849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1367
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00B(H00B), C00C(H00C), C00F(H00F), C00G(H00G), C00H(H00H),
 C00I(H00I), C00J(H00J), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S)
;
_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
O001 O 0.3777(2) 0.7198(2) 0.51509(9) 0.0807(6) Uani 1 1 d . . . . .
C002 C 0.6652(3) 0.6634(2) 0.29035(12) 0.0406(5) Uani 1 1 d . . . . .
C003 C 0.5800(3) 0.7182(2) 0.36396(11) 0.0409(5) Uani 1 1 d . . . . .
C004 C 0.7237(3) 0.7724(2) 0.59329(11) 0.0432(5) Uani 1 1 d . . . . .
C005 C 0.6679(3) 0.6866(2) 0.43586(11) 0.0429(5) Uani 1 1 d . . . . .
C006 C 0.7636(3) 0.7873(2) 0.73748(12) 0.0446(5) Uani 1 1 d . . . . .
C007 C 0.5822(3) 0.6939(2) 0.21654(12) 0.0459(5) Uani 1 1 d . . . . .
C008 C 0.8349(3) 0.5767(2) 0.28943(12) 0.0449(5) Uani 1 1 d . . . . .
C009 C 0.6356(3) 0.7434(2) 0.66058(12) 0.0464(5) Uani 1 1 d . . . . .
H009 H 0.488287 0.693668 0.655509 0.056 Uiso 1 1 calc R U . . .
C00A C 0.9879(3) 0.8643(2) 0.74464(12) 0.0448(5) Uani 1 1 d . . . . .
C00B C 1.0752(3) 0.8928(2) 0.67439(12) 0.0503(5) Uani 1 1 d . . . . .
H00B H 1.222046 0.942858 0.678353 0.060 Uiso 1 1 calc R U . . .
C00C C 0.4108(3) 0.8071(2) 0.36133(13) 0.0489(5) Uani 1 1 d . . . . .
H00C H 0.354291 0.846321 0.408955 0.059 Uiso 1 1 calc R U . . .
C00D C 0.5748(3) 0.7271(2) 0.51416(12) 0.0496(5) Uani 1 1 d . . . . .
C00E C 0.4131(3) 0.7802(2) 0.21644(13) 0.0507(5) Uani 1 1 d . . . . .
C00F C 0.9478(3) 0.8482(2) 0.60088(12) 0.0495(5) Uani 1 1 d . . . . .
H00F H 1.008451 0.867763 0.555186 0.059 Uiso 1 1 calc R U . . .
C00G C 0.8372(3) 0.6043(2) 0.43307(13) 0.0509(6) Uani 1 1 d . . . . .
H00G H 0.896934 0.585792 0.480792 0.061 Uiso 1 1 calc R U . . .
C00H C 0.3328(3) 0.8347(2) 0.29116(14) 0.0538(6) Uani 1 1 d . . . . .
H00H H 0.222189 0.891654 0.291745 0.065 Uiso 1 1 calc R U . . .
C00I C 0.9184(3) 0.5497(2) 0.36151(13) 0.0525(6) Uani 1 1 d . . . . .
H00I H 1.030342 0.494036 0.361524 0.063 Uiso 1 1 calc R U . . .
C00J C 0.6744(4) 0.7597(2) 0.80816(13) 0.0570(6) Uani 1 1 d . . . . .
H00J H 0.527970 0.708874 0.804262 0.068 Uiso 1 1 calc R U . . .
C00K C 0.6690(3) 0.6384(2) 0.14338(13) 0.0556(6) Uani 1 1 d . . . . .
C00L C 0.9157(3) 0.5218(2) 0.21396(14) 0.0582(6) Uani 1 1 d . . . . .
H00L H 1.025940 0.464497 0.212983 0.070 Uiso 1 1 calc R U . . .
C00M C 1.1147(3) 0.9107(2) 0.82237(13) 0.0585(6) Uani 1 1 d . . . . .
H00M H 1.262096 0.960462 0.827888 0.070 Uiso 1 1 calc R U . . .
C00N C 0.8382(4) 0.5503(3) 0.14547(15) 0.0635(6) Uani 1 1 d . . . . .
H00N H 0.894828 0.512224 0.097693 0.076 Uiso 1 1 calc R U . . .
C00O C 0.8026(4) 0.8074(3) 0.88173(14) 0.0689(7) Uani 1 1 d . . . . .
H00O H 0.742503 0.789261 0.927785 0.083 Uiso 1 1 calc R U . . .
C00P C 0.3334(4) 0.8073(3) 0.14299(15) 0.0673(7) Uani 1 1 d . . . . .
H00P H 0.220908 0.862302 0.141987 0.081 Uiso 1 1 calc R U . . .
C00Q C 0.5848(4) 0.6713(3) 0.07249(14) 0.0723(7) Uani 1 1 d . . . . .
H00Q H 0.641634 0.636727 0.024289 0.087 Uiso 1 1 calc R U . . .
C00R C 1.0242(4) 0.8835(3) 0.88878(14) 0.0691(7) Uani 1 1 d . . . . .
H00R H 1.109545 0.915545 0.939418 0.083 Uiso 1 1 calc R U . . .
C00S C 0.4190(5) 0.7540(3) 0.07224(16) 0.0776(8) Uani 1 1 d . . . . .
H00S H 0.364780 0.773758 0.024074 0.093 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
O001 C00D 1.219(2) . ?
C002 C003 1.419(2) . ?
C002 C007 1.426(3) . ?
C002 C008 1.424(2) . ?
C003 C005 1.412(2) . ?
C003 C00C 1.439(2) . ?
C004 C009 1.366(2) . ?
C004 C00D 1.500(3) . ?
C004 C00F 1.415(2) . ?
C005 C00D 1.491(3) . ?
C005 C00G 1.394(2) . ?
C006 C009 1.409(3) . ?
C006 C00A 1.420(3) . ?
C006 C00J 1.418(3) . ?
C007 C00E 1.418(3) . ?
C007 C00K 1.419(3) . ?
C008 C00I 1.386(3) . ?
C008 C00L 1.432(3) . ?
C009 H009 0.9300 . ?
C00A C00B 1.409(3) . ?
C00A C00M 1.417(3) . ?
C00B H00B 0.9300 . ?
C00B C00F 1.360(2) . ?
C00C H00C 0.9300 . ?
C00C C00H 1.348(3) . ?
C00E C00H 1.419(3) . ?
C00E C00P 1.400(3) . ?
C00F H00F 0.9300 . ?
C00G H00G 0.9300 . ?
C00G C00I 1.377(3) . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00J C00O 1.363(3) . ?
C00K C00N 1.433(3) . ?
C00K C00Q 1.395(3) . ?
C00L H00L 0.9300 . ?
C00L C00N 1.325(3) . ?
C00M H00M 0.9300 . ?
C00M C00R 1.355(3) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00R 1.403(3) . ?
C00P H00P 0.9300 . ?
C00P C00S 1.377(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C00S 1.379(3) . ?
C00R H00R 0.9300 . ?
C00S H00S 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
C003 C002 C007 120.66(18) . . ?
C003 C002 C008 120.15(18) . . ?
C008 C002 C007 119.19(18) . . ?
C002 C003 C00C 117.62(18) . . ?
C005 C003 C002 118.90(17) . . ?
C005 C003 C00C 123.46(18) . . ?
C009 C004 C00D 118.14(17) . . ?
C009 C004 C00F 119.43(19) . . ?
C00F C004 C00D 122.39(17) . . ?
C003 C005 C00D 122.45(17) . . ?
C00G C005 C003 119.40(18) . . ?
C00G C005 C00D 117.98(18) . . ?
C009 C006 C00A 118.85(17) . . ?
C009 C006 C00J 122.12(18) . . ?
C00J C006 C00A 119.01(19) . . ?
C00E C007 C002 119.89(18) . . ?
C00E C007 C00K 120.1(2) . . ?
C00K C007 C002 120.0(2) . . ?
C002 C008 C00L 118.7(2) . . ?
C00I C008 C002 119.13(18) . . ?
C00I C008 C00L 122.2(2) . . ?
C004 C009 C006 121.33(17) . . ?
C004 C009 H009 119.3 . . ?
C006 C009 H009 119.3 . . ?
C00B C00A C006 118.82(18) . . ?
C00B C00A C00M 122.58(19) . . ?
C00M C00A C006 118.60(19) . . ?
C00A C00B H00B 119.5 . . ?
C00F C00B C00A 120.94(18) . . ?
C00F C00B H00B 119.5 . . ?
C003 C00C H00C 119.4 . . ?
C00H C00C C003 121.26(19) . . ?
C00H C00C H00C 119.4 . . ?
O001 C00D C004 119.13(18) . . ?
O001 C00D C005 120.94(18) . . ?
C005 C00D C004 119.90(16) . . ?
C007 C00E C00H 118.14(19) . . ?
C00P C00E C007 118.7(2) . . ?
C00P C00E C00H 123.2(2) . . ?
C004 C00F H00F 119.7 . . ?
C00B C00F C004 120.62(18) . . ?
C00B C00F H00F 119.7 . . ?
C005 C00G H00G 119.1 . . ?
C00I C00G C005 121.7(2) . . ?
C00I C00G H00G 119.1 . . ?
C00C C00H C00E 122.4(2) . . ?
C00C C00H H00H 118.8 . . ?
C00E C00H H00H 118.8 . . ?
C008 C00I H00I 119.7 . . ?
C00G C00I C008 120.68(19) . . ?
C00G C00I H00I 119.7 . . ?
C006 C00J H00J 119.9 . . ?
C00O C00J C006 120.2(2) . . ?
C00O C00J H00J 119.9 . . ?
C007 C00K C00N 118.6(2) . . ?
C00Q C00K C007 118.4(2) . . ?
C00Q C00K C00N 122.9(2) . . ?
C008 C00L H00L 119.0 . . ?
C00N C00L C008 122.0(2) . . ?
C00N C00L H00L 119.0 . . ?
C00A C00M H00M 119.5 . . ?
C00R C00M C00A 120.9(2) . . ?
C00R C00M H00M 119.5 . . ?
C00K C00N H00N 119.3 . . ?
C00L C00N C00K 121.5(2) . . ?
C00L C00N H00N 119.3 . . ?
C00J C00O H00O 119.6 . . ?
C00J C00O C00R 120.7(2) . . ?
C00R C00O H00O 119.6 . . ?
C00E C00P H00P 119.5 . . ?
C00S C00P C00E 121.0(2) . . ?
C00S C00P H00P 119.5 . . ?
C00K C00Q H00Q 119.3 . . ?
C00S C00Q C00K 121.5(2) . . ?
C00S C00Q H00Q 119.3 . . ?
C00M C00R C00O 120.5(2) . . ?
C00M C00R H00R 119.8 . . ?
C00O C00R H00R 119.8 . . ?
C00P C00S C00Q 120.3(2) . . ?
C00P C00S H00S 119.9 . . ?
C00Q C00S H00S 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C002 C003 C005 C00D -174.38(17) . . . . ?
C002 C003 C005 C00G 0.8(3) . . . . ?
C002 C003 C00C C00H 1.3(3) . . . . ?
C002 C007 C00E C00H 0.5(3) . . . . ?
C002 C007 C00E C00P -179.49(17) . . . . ?
C002 C007 C00K C00N 0.8(3) . . . . ?
C002 C007 C00K C00Q -179.61(17) . . . . ?
C002 C008 C00I C00G 0.7(3) . . . . ?
C002 C008 C00L C00N 0.4(3) . . . . ?
C003 C002 C007 C00E 0.1(3) . . . . ?
C003 C002 C007 C00K 179.97(17) . . . . ?
C003 C002 C008 C00I -1.3(3) . . . . ?
C003 C002 C008 C00L 179.43(16) . . . . ?
C003 C005 C00D O001 34.3(3) . . . . ?
C003 C005 C00D C004 -147.77(18) . . . . ?
C003 C005 C00G C00I -1.5(3) . . . . ?
C003 C00C C00H C00E -0.7(3) . . . . ?
C005 C003 C00C C00H 179.74(18) . . . . ?
C005 C00G C00I C008 0.7(3) . . . . ?
C006 C00A C00B C00F 0.2(3) . . . . ?
C006 C00A C00M C00R -0.5(3) . . . . ?
C006 C00J C00O C00R -0.3(3) . . . . ?
C007 C002 C003 C005 -179.49(16) . . . . ?
C007 C002 C003 C00C -1.0(3) . . . . ?
C007 C002 C008 C00I 178.78(16) . . . . ?
C007 C002 C008 C00L -0.5(3) . . . . ?
C007 C00E C00H C00C -0.2(3) . . . . ?
C007 C00E C00P C00S -1.0(3) . . . . ?
C007 C00K C00N C00L -0.8(3) . . . . ?
C007 C00K C00Q C00S -0.8(3) . . . . ?
C008 C002 C003 C005 0.6(3) . . . . ?
C008 C002 C003 C00C 179.11(16) . . . . ?
C008 C002 C007 C00E -179.98(16) . . . . ?
C008 C002 C007 C00K -0.1(3) . . . . ?
C008 C00L C00N C00K 0.2(3) . . . . ?
C009 C004 C00D O001 25.8(3) . . . . ?
C009 C004 C00D C005 -152.16(18) . . . . ?
C009 C004 C00F C00B -0.3(3) . . . . ?
C009 C006 C00A C00B -0.6(3) . . . . ?
C009 C006 C00A C00M 178.89(17) . . . . ?
C009 C006 C00J C00O -178.44(19) . . . . ?
C00A C006 C009 C004 0.5(3) . . . . ?
C00A C006 C00J C00O 0.3(3) . . . . ?
C00A C00B C00F C004 0.2(3) . . . . ?
C00A C00M C00R C00O 0.5(3) . . . . ?
C00B C00A C00M C00R 178.9(2) . . . . ?
C00C C003 C005 C00D 7.2(3) . . . . ?
C00C C003 C005 C00G -177.66(17) . . . . ?
C00D C004 C009 C006 -177.93(17) . . . . ?
C00D C004 C00F C00B 177.46(18) . . . . ?
C00D C005 C00G C00I 173.89(18) . . . . ?
C00E C007 C00K C00N -179.40(17) . . . . ?
C00E C007 C00K C00Q 0.2(3) . . . . ?
C00E C00P C00S C00Q 0.5(4) . . . . ?
C00F C004 C009 C006 -0.1(3) . . . . ?
C00F C004 C00D O001 -152.0(2) . . . . ?
C00F C004 C00D C005 30.1(3) . . . . ?
C00G C005 C00D O001 -140.9(2) . . . . ?
C00G C005 C00D C004 37.0(3) . . . . ?
C00H C00E C00P C00S 179.0(2) . . . . ?
C00I C008 C00L C00N -178.8(2) . . . . ?
C00J C006 C009 C004 179.29(18) . . . . ?
C00J C006 C00A C00B -179.39(17) . . . . ?
C00J C006 C00A C00M 0.1(3) . . . . ?
C00J C00O C00R C00M -0.1(3) . . . . ?
C00K C007 C00E C00H -179.38(18) . . . . ?
C00K C007 C00E C00P 0.7(3) . . . . ?
C00K C00Q C00S C00P 0.5(4) . . . . ?
C00L C008 C00I C00G 179.88(18) . . . . ?
C00M C00A C00B C00F -179.22(18) . . . . ?
C00N C00K C00Q C00S 178.8(2) . . . . ?
C00P C00E C00H C00C 179.79(18) . . . . ?
C00Q C00K C00N C00L 179.6(2) . . . . ?

_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_231212_c2_0m
_database_code_depnum_ccdc_archive 'CCDC 2406768'
loop_
_audit_author_name
_audit_author_address
'Ziping Cao'
;Qufu Normal University
China
;
_audit_update_record             
;
2025-03-10 deposited with the CCDC.	2025-04-20 downloaded from the CCDC.
;
_audit_creation_date             2025-03-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H30 O2'
_chemical_formula_sum            'C54 H30 O2'
_chemical_formula_weight         710.78
_chemical_absolute_configuration ?
_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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   8.1952(9)
_cell_length_b                   8.1952(9)
_cell_length_c                   52.758(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3543.3(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2560
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      21.03
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.961
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6166
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0717 before and 0.0548 after correction.
The Ratio of minimum to maximum transmission is 0.8269.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            8988
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        22.985
_diffrn_reflns_theta_max         22.985
_diffrn_reflns_theta_min         2.515
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.566
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                1846
_reflns_number_total             2441
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'Bruker Apex3'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.144
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 518 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.9(10)
_refine_ls_extinction_coef       0.0084(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0537
_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)+(0.0707P)²+0.8608P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1470
_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:
 C00B(H00B), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G), C00J(H00J),
 C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
O001 O 0.9695(5) 0.2989(5) 0.23859(7) 0.0722(12) Uani 1 1 d . . . . .
C002 C 0.8712(6) 0.4010(6) 0.24607(10) 0.0535(14) Uani 1 1 d . . . . .
C003 C 0.4549(6) 0.5231(6) 0.21882(9) 0.0480(12) Uani 1 1 d . . . . .
C004 C 0.8903(6) 0.4858(6) 0.27081(10) 0.0515(13) Uani 1 1 d . . . . .
C005 C 0.5736(6) 0.4703(5) 0.23678(8) 0.0458(12) Uani 1 1 d . . . . .
C006 C 0.7336(6) 0.4483(6) 0.22872(9) 0.0483(13) Uani 1 1 d . . . . .
C007 C 0.4987(7) 0.5468(6) 0.19322(9) 0.0539(14) Uani 1 1 d . . . . .
C008 C 0.9751(6) 0.4967(7) 0.31524(9) 0.0530(13) Uani 1 1 d . . . . .
C009 C 0.9577(6) 0.4058(6) 0.29237(10) 0.0507(13) Uani 1 1 d . . . . .
C00A C 1.0416(6) 0.4202(7) 0.33714(10) 0.0578(14) Uani 1 1 d . . . . .
C00B C 0.2901(6) 0.5529(7) 0.22567(11) 0.0590(14) Uani 1 1 d . . . . .
H00B H 0.256307 0.534337 0.242247 0.071 Uiso 1 1 calc R U . . .
C00C C 0.9294(6) 0.6630(7) 0.31620(10) 0.0570(14) Uani 1 1 d . . . . .
C00D C 0.8701(6) 0.7381(7) 0.29443(11) 0.0619(15) Uani 1 1 d . . . . .
H00D H 0.843901 0.848532 0.294729 0.074 Uiso 1 1 calc R U . . .
C00E C 0.7729(7) 0.4656(7) 0.20292(10) 0.0626(15) Uani 1 1 d . . . . .
H00E H 0.878824 0.443738 0.197563 0.075 Uiso 1 1 calc R U . . .
C00F C 1.0026(6) 0.2383(7) 0.29244(11) 0.0620(15) Uani 1 1 d . . . . .
H00F H 0.986689 0.175864 0.277929 0.074 Uiso 1 1 calc R U . . .
C00G C 0.8498(6) 0.6490(6) 0.27220(10) 0.0567(15) Uani 1 1 d . . . . .
H00G H 0.807831 0.700717 0.257929 0.068 Uiso 1 1 calc R U . . .
C00H C 1.0917(6) 0.2547(7) 0.33641(11) 0.0617(15) Uani 1 1 d . . . . .
C00I C 1.0623(7) 0.5096(9) 0.35971(11) 0.0690(16) Uani 1 1 d . . . . .
C00J C 1.0682(7) 0.1683(7) 0.31332(12) 0.0698(16) Uani 1 1 d . . . . .
H00J H 1.099188 0.059238 0.312538 0.084 Uiso 1 1 calc R U . . .
C00K C 0.6607(7) 0.5132(7) 0.18577(10) 0.0615(15) Uani 1 1 d . . . . .
H00K H 0.690231 0.523919 0.168830 0.074 Uiso 1 1 calc R U . . .
C00L C 0.9481(7) 0.7488(8) 0.33960(12) 0.0697(17) Uani 1 1 d . . . . .
H00L H 0.917020 0.857762 0.340420 0.084 Uiso 1 1 calc R U . . .
C00M C 0.3813(9) 0.5986(7) 0.17569(12) 0.0740(18) Uani 1 1 d . . . . .
H00M H 0.410237 0.612589 0.158787 0.089 Uiso 1 1 calc R U . . .
C00N C 1.0086(8) 0.6778(9) 0.36024(13) 0.0796(19) Uani 1 1 d . . . . .
H00N H 1.016465 0.737176 0.375215 0.096 Uiso 1 1 calc R U . . .
C00O C 1.1632(7) 0.1863(9) 0.35784(14) 0.082(2) Uani 1 1 d . . . . .
H00O H 1.198132 0.078382 0.357343 0.098 Uiso 1 1 calc R U . . .
C00P C 0.1818(8) 0.6079(7) 0.20838(14) 0.0745(18) Uani 1 1 d . . . . .
H00P H 0.075965 0.632431 0.213462 0.089 Uiso 1 1 calc R U . . .
C00Q C 0.2256(9) 0.6286(7) 0.18315(13) 0.0809(19) Uani 1 1 d . . . . .
H00Q H 0.148395 0.662973 0.171383 0.097 Uiso 1 1 calc R U . . .
C00R C 1.1831(8) 0.2745(12) 0.37963(13) 0.094(2) Uani 1 1 d . . . . .
H00R H 1.231657 0.226157 0.393676 0.113 Uiso 1 1 calc R U . . .
C00S C 1.1317(8) 0.4345(10) 0.38096(12) 0.084(2) Uani 1 1 d . . . . .
H00S H 1.143307 0.492625 0.395995 0.100 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
O001 C002 1.227(6) . ?
C002 C004 1.487(7) . ?
C002 C006 1.503(7) . ?
C003 C005 1.425(6) . ?
C003 C007 1.411(6) . ?
C003 C00B 1.419(7) . ?
C004 C009 1.424(7) . ?
C004 C00G 1.380(7) . ?
C005 C005 1.485(9) 8_665 ?
C005 C006 1.390(7) . ?
C006 C00E 1.406(7) . ?
C007 C00K 1.411(8) . ?
C007 C00M 1.401(7) . ?
C008 C009 1.425(6) . ?
C008 C00A 1.423(7) . ?
C008 C00C 1.415(7) . ?
C009 C00F 1.422(7) . ?
C00A C00H 1.417(8) . ?
C00A C00I 1.408(7) . ?
C00B H00B 0.9300 . ?
C00B C00P 1.350(7) . ?
C00C C00D 1.391(7) . ?
C00C C00L 1.429(7) . ?
C00D H00D 0.9300 . ?
C00D C00G 1.392(7) . ?
C00E H00E 0.9300 . ?
C00E C00K 1.348(7) . ?
C00F H00F 0.9300 . ?
C00F C00J 1.353(7) . ?
C00G H00G 0.9300 . ?
C00H C00J 1.422(8) . ?
C00H C00O 1.391(8) . ?
C00I C00N 1.448(9) . ?
C00I C00S 1.400(8) . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00L C00N 1.330(8) . ?
C00M H00M 0.9300 . ?
C00M C00Q 1.358(9) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00R 1.368(9) . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.389(8) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C00S 1.379(10) . ?
C00S H00S 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
O001 C002 C004 122.1(5) . . ?
O001 C002 C006 118.2(5) . . ?
C004 C002 C006 119.6(5) . . ?
C007 C003 C005 120.3(5) . . ?
C007 C003 C00B 117.5(5) . . ?
C00B C003 C005 122.2(5) . . ?
C009 C004 C002 121.8(4) . . ?
C00G C004 C002 118.3(5) . . ?
C00G C004 C009 119.8(5) . . ?
C003 C005 C005 122.2(4) . 8_665 ?
C006 C005 C003 118.7(4) . . ?
C006 C005 C005 119.0(3) . 8_665 ?
C005 C006 C002 123.7(4) . . ?
C005 C006 C00E 119.9(5) . . ?
C00E C006 C002 116.3(5) . . ?
C003 C007 C00K 118.6(5) . . ?
C00M C007 C003 119.9(5) . . ?
C00M C007 C00K 121.4(5) . . ?
C00A C008 C009 119.7(5) . . ?
C00C C008 C009 120.5(5) . . ?
C00C C008 C00A 119.8(5) . . ?
C004 C009 C008 118.4(5) . . ?
C00F C009 C004 123.1(5) . . ?
C00F C009 C008 118.4(5) . . ?
C00H C00A C008 120.7(5) . . ?
C00I C00A C008 120.3(6) . . ?
C00I C00A C00H 119.0(5) . . ?
C003 C00B H00B 119.6 . . ?
C00P C00B C003 120.7(5) . . ?
C00P C00B H00B 119.6 . . ?
C008 C00C C00L 118.4(5) . . ?
C00D C00C C008 119.3(5) . . ?
C00D C00C C00L 122.2(5) . . ?
C00C C00D H00D 119.8 . . ?
C00C C00D C00G 120.4(5) . . ?
C00G C00D H00D 119.8 . . ?
C006 C00E H00E 119.2 . . ?
C00K C00E C006 121.5(5) . . ?
C00K C00E H00E 119.2 . . ?
C009 C00F H00F 119.5 . . ?
C00J C00F C009 121.0(5) . . ?
C00J C00F H00F 119.5 . . ?
C004 C00G C00D 121.7(5) . . ?
C004 C00G H00G 119.2 . . ?
C00D C00G H00G 119.2 . . ?
C00A C00H C00J 117.4(5) . . ?
C00O C00H C00A 119.1(6) . . ?
C00O C00H C00J 123.5(6) . . ?
C00A C00I C00N 118.4(6) . . ?
C00S C00I C00A 119.8(6) . . ?
C00S C00I C00N 121.8(6) . . ?
C00F C00J C00H 122.7(6) . . ?
C00F C00J H00J 118.7 . . ?
C00H C00J H00J 118.7 . . ?
C007 C00K H00K 119.6 . . ?
C00E C00K C007 120.7(5) . . ?
C00E C00K H00K 119.6 . . ?
C00C C00L H00L 118.9 . . ?
C00N C00L C00C 122.2(6) . . ?
C00N C00L H00L 118.9 . . ?
C007 C00M H00M 119.7 . . ?
C00Q C00M C007 120.6(6) . . ?
C00Q C00M H00M 119.7 . . ?
C00I C00N H00N 119.5 . . ?
C00L C00N C00I 120.9(6) . . ?
C00L C00N H00N 119.5 . . ?
C00H C00O H00O 119.3 . . ?
C00R C00O C00H 121.3(7) . . ?
C00R C00O H00O 119.3 . . ?
C00B C00P H00P 119.4 . . ?
C00B C00P C00Q 121.2(6) . . ?
C00Q C00P H00P 119.4 . . ?
C00M C00Q C00P 119.9(6) . . ?
C00M C00Q H00Q 120.1 . . ?
C00P C00Q H00Q 120.1 . . ?
C00O C00R H00R 119.7 . . ?
C00O C00R C00S 120.6(7) . . ?
C00S C00R H00R 119.7 . . ?
C00I C00S H00S 120.0 . . ?
C00R C00S C00I 120.1(7) . . ?
C00R C00S H00S 120.0 . . ?

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
O001 C002 C004 C009 -34.7(7) . . . . ?
O001 C002 C004 C00G 141.6(5) . . . . ?
O001 C002 C006 C005 137.9(5) . . . . ?
O001 C002 C006 C00E -40.3(7) . . . . ?
C002 C004 C009 C008 178.7(4) . . . . ?
C002 C004 C009 C00F -3.7(7) . . . . ?
C002 C004 C00G C00D -177.6(5) . . . . ?
C002 C006 C00E C00K -177.6(5) . . . . ?
C003 C005 C006 C002 176.9(4) . . . . ?
C003 C005 C006 C00E -5.0(7) . . . . ?
C003 C007 C00K C00E -2.6(8) . . . . ?
C003 C007 C00M C00Q 1.0(8) . . . . ?
C003 C00B C00P C00Q 3.5(9) . . . . ?
C004 C002 C006 C005 -45.9(7) . . . . ?
C004 C002 C006 C00E 135.9(5) . . . . ?
C004 C009 C00F C00J 179.1(5) . . . . ?
C005 C003 C007 C00K 1.6(7) . . . . ?
C005 C003 C007 C00M 179.9(5) . . . . ?
C005 C003 C00B C00P 177.8(5) . . . . ?
C005 C005 C006 C002 -7.6(8) 8_665 . . . ?
C005 C005 C006 C00E 170.5(5) 8_665 . . . ?
C005 C006 C00E C00K 4.1(8) . . . . ?
C006 C002 C004 C009 149.3(5) . . . . ?
C006 C002 C004 C00G -34.4(7) . . . . ?
C006 C00E C00K C007 -0.2(8) . . . . ?
C007 C003 C005 C005 -173.2(5) . . . 8_665 ?
C007 C003 C005 C006 2.2(7) . . . . ?
C007 C003 C00B C00P -2.5(8) . . . . ?
C007 C00M C00Q C00P 0.0(9) . . . . ?
C008 C009 C00F C00J -3.3(7) . . . . ?
C008 C00A C00H C00J -1.9(7) . . . . ?
C008 C00A C00H C00O 177.0(5) . . . . ?
C008 C00A C00I C00N 2.3(8) . . . . ?
C008 C00A C00I C00S -178.3(5) . . . . ?
C008 C00C C00D C00G 2.6(8) . . . . ?
C008 C00C C00L C00N 0.8(8) . . . . ?
C009 C004 C00G C00D -1.2(8) . . . . ?
C009 C008 C00A C00H 0.4(7) . . . . ?
C009 C008 C00A C00I 178.8(5) . . . . ?
C009 C008 C00C C00D -1.3(7) . . . . ?
C009 C008 C00C C00L 179.6(5) . . . . ?
C009 C00F C00J C00H 1.9(9) . . . . ?
C00A C008 C009 C004 179.8(4) . . . . ?
C00A C008 C009 C00F 2.1(7) . . . . ?
C00A C008 C00C C00D 177.7(5) . . . . ?
C00A C008 C00C C00L -1.5(7) . . . . ?
C00A C00H C00J C00F 0.7(8) . . . . ?
C00A C00H C00O C00R 1.2(9) . . . . ?
C00A C00I C00N C00L -3.0(9) . . . . ?
C00A C00I C00S C00R 1.4(9) . . . . ?
C00B C003 C005 C005 6.5(7) . . . 8_665 ?
C00B C003 C005 C006 -178.2(5) . . . . ?
C00B C003 C007 C00K -178.1(5) . . . . ?
C00B C003 C007 C00M 0.3(7) . . . . ?
C00B C00P C00Q C00M -2.3(9) . . . . ?
C00C C008 C009 C004 -1.2(7) . . . . ?
C00C C008 C009 C00F -178.9(5) . . . . ?
C00C C008 C00A C00H -178.5(5) . . . . ?
C00C C008 C00A C00I -0.1(7) . . . . ?
C00C C00D C00G C004 -1.3(8) . . . . ?
C00C C00L C00N C00I 1.5(9) . . . . ?
C00D C00C C00L C00N -178.3(6) . . . . ?
C00G C004 C009 C008 2.5(7) . . . . ?
C00G C004 C009 C00F -180.0(5) . . . . ?
C00H C00A C00I C00N -179.3(5) . . . . ?
C00H C00A C00I C00S 0.1(8) . . . . ?
C00H C00O C00R C00S 0.3(10) . . . . ?
C00I C00A C00H C00J 179.7(5) . . . . ?
C00I C00A C00H C00O -1.4(8) . . . . ?
C00J C00H C00O C00R -180.0(6) . . . . ?
C00K C007 C00M C00Q 179.2(5) . . . . ?
C00L C00C C00D C00G -178.3(5) . . . . ?
C00M C007 C00K C00E 179.1(5) . . . . ?
C00N C00I C00S C00R -179.3(6) . . . . ?
C00O C00H C00J C00F -178.1(6) . . . . ?
C00O C00R C00S C00I -1.6(10) . . . . ?
C00S C00I C00N C00L 177.6(6) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_THETM01_231212_c2_0m        
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The current molecular structure does not contain heavy atoms 
such as chlorine, bromine, etc., therefore, diffraction is relatively weak and
 better resolution has not been obtained.  We have tried newly prepared 
crystals and testing conditions, but no better data has been obtained.
Therefore, we applied the lower data cut at 2 theta = 46 degree, 
and the I/sigma increases significantly.
;
