# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 
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data_mo_240626zzl_0m
_database_code_depnum_ccdc_archive 'CCDC 2377854'
loop_
_audit_author_name
_audit_author_address
'Fuchao Yu'
;Kunming University of Sciebce and Technology
China
;
_audit_update_record             
;
2024-08-16 deposited with the CCDC.	2024-11-20 downloaded from the CCDC.
;
_audit_creation_date             2024-06-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H20 O3'
_chemical_formula_sum            'C25 H20 O3'
_chemical_formula_weight         368.41
_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                   10.2274(4)
_cell_length_b                   13.5230(5)
_cell_length_c                   14.2522(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.829(2)
_cell_angle_gamma                90
_cell_volume                     1970.95(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1165 before and 0.0645 after correction.
The Ratio of minimum to maximum transmission is 0.9307.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            53825
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.302
_diffrn_reflns_theta_min         1.991
_diffrn_ambient_temperature      300.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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                3684
_reflns_number_total             4901
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         0.183
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4901
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.056
_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)+(0.0623P)²+0.3160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1303
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C9(H9), C3(H3), C13(H13), C24(H24), C22(H22), C19(H19), C2(H2),
 C12(H12), C10(H10), C11(H11), C20(H20), C25(H25), C1(H1), C21(H21)
2.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_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
O2 O 0.93391(8) 0.36098(6) 0.42163(6) 0.0425(2) Uani 1 1 d . . . . .
O1 O 1.06703(9) 0.24271(8) 0.36949(8) 0.0585(3) Uani 1 1 d . . . . .
O3 O 0.84195(13) 0.24766(8) 0.63166(9) 0.0735(3) Uani 1 1 d . . . . .
C6 C 0.74247(11) 0.26737(8) 0.42765(8) 0.0353(2) Uani 1 1 d . . . . .
C5 C 0.83675(11) 0.20925(9) 0.39424(8) 0.0366(3) Uani 1 1 d . . . . .
C7 C 0.79707(11) 0.36985(8) 0.44721(8) 0.0372(3) Uani 1 1 d . . . . .
C4 C 0.83064(12) 0.10604(9) 0.36070(9) 0.0401(3) Uani 1 1 d . . . . .
C17 C 0.60572(11) 0.24055(9) 0.44852(9) 0.0384(3) Uani 1 1 d . . . . .
C23 C 0.95936(11) 0.26710(9) 0.39216(9) 0.0413(3) Uani 1 1 d . . . . .
C8 C 0.73476(11) 0.44785(9) 0.38358(9) 0.0390(3) Uani 1 1 d . . . . .
C14 C 0.79511(14) 0.39733(9) 0.55177(9) 0.0454(3) Uani 1 1 d . . . . .
H14A H 0.825696 0.464772 0.559513 0.055 Uiso 1 1 calc R U . . .
H14B H 0.705919 0.394190 0.573811 0.055 Uiso 1 1 calc R U . . .
C18 C 0.49957(12) 0.29022(10) 0.40905(10) 0.0476(3) Uani 1 1 d . . . . .
H18 H 0.513575 0.342984 0.368568 0.057 Uiso 1 1 calc R U . . .
C15 C 0.88041(14) 0.32877(10) 0.61081(9) 0.0483(3) Uani 1 1 d . . . . .
C9 C 0.65825(14) 0.52362(10) 0.41726(11) 0.0509(3) Uani 1 1 d . . . . .
H9 H 0.642900 0.528084 0.481283 0.061 Uiso 1 1 calc R U . . .
C3 C 0.72706(14) 0.07482(10) 0.30417(10) 0.0494(3) Uani 1 1 d . . . . .
H3 H 0.660265 0.118756 0.288543 0.059 Uiso 1 1 calc R U . . .
C13 C 0.75429(14) 0.44118(11) 0.28738(10) 0.0520(3) Uani 1 1 d . . . . .
H13 H 0.803603 0.389534 0.263297 0.062 Uiso 1 1 calc R U . . .
C24 C 0.92952(15) 0.03944(11) 0.38303(11) 0.0542(3) Uani 1 1 d . . . . .
H24 H 0.999938 0.059239 0.420533 0.065 Uiso 1 1 calc R U . . .
C22 C 0.58210(15) 0.16235(11) 0.50849(12) 0.0587(4) Uani 1 1 d . . . . .
H22 H 0.651873 0.128183 0.535677 0.070 Uiso 1 1 calc R U . . .
C19 C 0.37328(14) 0.26189(12) 0.42944(12) 0.0597(4) Uani 1 1 d . . . . .
H19 H 0.302937 0.295683 0.402575 0.072 Uiso 1 1 calc R U . . .
C2 C 0.72249(18) -0.02135(12) 0.27086(12) 0.0644(4) Uani 1 1 d . . . . .
H2 H 0.652724 -0.041635 0.232963 0.077 Uiso 1 1 calc R U . . .
C12 C 0.70072(17) 0.51092(13) 0.22767(11) 0.0650(4) Uani 1 1 d . . . . .
H12 H 0.715178 0.506648 0.163524 0.078 Uiso 1 1 calc R U . . .
C10 C 0.60403(16) 0.59313(12) 0.35682(13) 0.0637(4) Uani 1 1 d . . . . .
H10 H 0.552804 0.643983 0.380345 0.076 Uiso 1 1 calc R U . . .
C11 C 0.62588(17) 0.58694(13) 0.26244(13) 0.0676(4) Uani 1 1 d . . . . .
H11 H 0.590269 0.633948 0.221878 0.081 Uiso 1 1 calc R U . . .
C20 C 0.35113(15) 0.18454(13) 0.48883(13) 0.0675(5) Uani 1 1 d . . . . .
H20 H 0.266015 0.165772 0.502478 0.081 Uiso 1 1 calc R U . . .
C25 C 0.92314(19) -0.05696(12) 0.34926(13) 0.0691(5) Uani 1 1 d . . . . .
H25 H 0.989290 -0.101515 0.364703 0.083 Uiso 1 1 calc R U . . .
C1 C 0.8205(2) -0.08688(11) 0.29355(13) 0.0706(5) Uani 1 1 d . . . . .
H1 H 0.817193 -0.151424 0.271107 0.085 Uiso 1 1 calc R U . . .
C21 C 0.45509(18) 0.13468(14) 0.52823(14) 0.0731(5) Uani 1 1 d . . . . .
H21 H 0.440118 0.081901 0.568509 0.088 Uiso 1 1 calc R U . . .
C16 C 1.01082(17) 0.36526(15) 0.64107(13) 0.0731(5) Uani 1 1 d . . . . .
H16A H 1.051293 0.317708 0.682210 0.110 Uiso 1 1 calc R U . . .
H16B H 1.001322 0.426968 0.673576 0.110 Uiso 1 1 calc R U . . .
H16C H 1.064400 0.374776 0.587065 0.110 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
O2 C7 1.4563(14) . ?
O2 C23 1.3635(15) . ?
O1 C23 1.1983(15) . ?
O3 C15 1.2040(17) . ?
C6 C5 1.3370(16) . ?
C6 C7 1.5184(16) . ?
C6 C17 1.4792(16) . ?
C5 C4 1.4763(17) . ?
C5 C23 1.4787(16) . ?
C7 C8 1.5246(16) . ?
C7 C14 1.5362(17) . ?
C4 C3 1.3874(19) . ?
C4 C24 1.3877(18) . ?
C17 C18 1.3887(18) . ?
C17 C22 1.3831(19) . ?
C8 C9 1.3797(18) . ?
C8 C13 1.3913(19) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.5190(19) . ?
C18 H18 0.9300 . ?
C18 C19 1.3822(19) . ?
C15 C16 1.480(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(2) . ?
C3 H3 0.9300 . ?
C3 C2 1.385(2) . ?
C13 H13 0.9300 . ?
C13 C12 1.379(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.391(2) . ?
C22 H22 0.9300 . ?
C22 C21 1.385(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.367(2) . ?
C2 H2 0.9300 . ?
C2 C1 1.373(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.378(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.369(3) . ?
C11 H11 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.372(3) . ?
C25 H25 0.9300 . ?
C25 C1 1.368(3) . ?
C1 H1 0.9300 . ?
C21 H21 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 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
C23 O2 C7 110.01(9) . . ?
C5 C6 C7 109.67(10) . . ?
C5 C6 C17 128.05(11) . . ?
C17 C6 C7 122.22(10) . . ?
C6 C5 C4 130.07(11) . . ?
C6 C5 C23 108.20(11) . . ?
C4 C5 C23 121.71(10) . . ?
O2 C7 C6 103.36(9) . . ?
O2 C7 C8 107.64(9) . . ?
O2 C7 C14 106.79(9) . . ?
C6 C7 C8 111.88(9) . . ?
C6 C7 C14 112.89(10) . . ?
C8 C7 C14 113.48(10) . . ?
C3 C4 C5 120.27(11) . . ?
C3 C4 C24 118.91(12) . . ?
C24 C4 C5 120.80(12) . . ?
C18 C17 C6 122.40(11) . . ?
C22 C17 C6 119.06(12) . . ?
C22 C17 C18 118.53(12) . . ?
O2 C23 C5 108.70(10) . . ?
O1 C23 O2 121.31(12) . . ?
O1 C23 C5 129.98(12) . . ?
C9 C8 C7 122.76(11) . . ?
C9 C8 C13 118.77(12) . . ?
C13 C8 C7 118.46(11) . . ?
C7 C14 H14A 109.2 . . ?
C7 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 C7 111.98(10) . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.55(14) . . ?
C19 C18 H18 119.7 . . ?
O3 C15 C14 120.38(13) . . ?
O3 C15 C16 121.86(14) . . ?
C16 C15 C14 117.76(13) . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.76(14) . . ?
C10 C9 H9 119.6 . . ?
C4 C3 H3 119.8 . . ?
C2 C3 C4 120.43(14) . . ?
C2 C3 H3 119.8 . . ?
C8 C13 H13 119.9 . . ?
C12 C13 C8 120.17(14) . . ?
C12 C13 H13 119.9 . . ?
C4 C24 H24 120.0 . . ?
C4 C24 C25 119.90(15) . . ?
C25 C24 H24 120.0 . . ?
C17 C22 H22 119.8 . . ?
C17 C22 C21 120.33(15) . . ?
C21 C22 H22 119.8 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.40(15) . . ?
C20 C19 H19 119.8 . . ?
C3 C2 H2 119.9 . . ?
C1 C2 C3 120.28(16) . . ?
C1 C2 H2 119.9 . . ?
C13 C12 H12 119.8 . . ?
C11 C12 C13 120.41(15) . . ?
C11 C12 H12 119.8 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 119.99(15) . . ?
C11 C10 H10 120.0 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.88(14) . . ?
C10 C11 H11 120.1 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.68(14) . . ?
C21 C20 H20 120.2 . . ?
C24 C25 H25 119.7 . . ?
C1 C25 C24 120.66(15) . . ?
C1 C25 H25 119.7 . . ?
C2 C1 H1 120.1 . . ?
C25 C1 C2 119.81(14) . . ?
C25 C1 H1 120.1 . . ?
C22 C21 H21 119.7 . . ?
C20 C21 C22 120.51(16) . . ?
C20 C21 H21 119.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
O2 C7 C8 C9 -132.00(12) . . . . ?
O2 C7 C8 C13 49.09(14) . . . . ?
O2 C7 C14 C15 -50.39(13) . . . . ?
C6 C5 C4 C3 42.5(2) . . . . ?
C6 C5 C4 C24 -139.14(14) . . . . ?
C6 C5 C23 O2 -2.22(14) . . . . ?
C6 C5 C23 O1 177.96(14) . . . . ?
C6 C7 C8 C9 115.10(13) . . . . ?
C6 C7 C8 C13 -63.81(14) . . . . ?
C6 C7 C14 C15 62.53(14) . . . . ?
C6 C17 C18 C19 179.10(12) . . . . ?
C6 C17 C22 C21 -179.07(15) . . . . ?
C5 C6 C7 O2 -0.71(13) . . . . ?
C5 C6 C7 C8 114.82(11) . . . . ?
C5 C6 C7 C14 -115.71(12) . . . . ?
C5 C6 C17 C18 -124.17(14) . . . . ?
C5 C6 C17 C22 54.92(19) . . . . ?
C5 C4 C3 C2 178.56(13) . . . . ?
C5 C4 C24 C25 -178.78(13) . . . . ?
C7 O2 C23 O1 -178.41(12) . . . . ?
C7 O2 C23 C5 1.75(13) . . . . ?
C7 C6 C5 C4 -176.55(12) . . . . ?
C7 C6 C5 C23 1.74(13) . . . . ?
C7 C6 C17 C18 58.86(17) . . . . ?
C7 C6 C17 C22 -122.05(14) . . . . ?
C7 C8 C9 C10 179.73(13) . . . . ?
C7 C8 C13 C12 -179.29(13) . . . . ?
C7 C14 C15 O3 -78.37(17) . . . . ?
C7 C14 C15 C16 101.57(15) . . . . ?
C4 C5 C23 O2 176.25(11) . . . . ?
C4 C5 C23 O1 -3.6(2) . . . . ?
C4 C3 C2 C1 0.1(2) . . . . ?
C4 C24 C25 C1 0.4(2) . . . . ?
C17 C6 C5 C4 6.2(2) . . . . ?
C17 C6 C5 C23 -175.54(11) . . . . ?
C17 C6 C7 O2 176.76(10) . . . . ?
C17 C6 C7 C8 -67.71(14) . . . . ?
C17 C6 C7 C14 61.76(14) . . . . ?
C17 C18 C19 C20 0.0(2) . . . . ?
C17 C22 C21 C20 -0.2(3) . . . . ?
C23 O2 C7 C6 -0.71(12) . . . . ?
C23 O2 C7 C8 -119.23(10) . . . . ?
C23 O2 C7 C14 118.59(10) . . . . ?
C23 C5 C4 C3 -135.61(13) . . . . ?
C23 C5 C4 C24 42.77(18) . . . . ?
C8 C7 C14 C15 -168.83(10) . . . . ?
C8 C9 C10 C11 0.2(2) . . . . ?
C8 C13 C12 C11 -1.0(2) . . . . ?
C14 C7 C8 C9 -14.06(16) . . . . ?
C14 C7 C8 C13 167.03(11) . . . . ?
C18 C17 C22 C21 0.1(2) . . . . ?
C18 C19 C20 C21 -0.1(3) . . . . ?
C9 C8 C13 C12 1.8(2) . . . . ?
C9 C10 C11 C12 0.7(3) . . . . ?
C3 C4 C24 C25 -0.4(2) . . . . ?
C3 C2 C1 C25 0.0(3) . . . . ?
C13 C8 C9 C10 -1.4(2) . . . . ?
C13 C12 C11 C10 -0.3(3) . . . . ?
C24 C4 C3 C2 0.2(2) . . . . ?
C24 C25 C1 C2 -0.2(3) . . . . ?
C22 C17 C18 C19 0.0(2) . . . . ?
C19 C20 C21 C22 0.2(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_231230yfc95_0ma
_database_code_depnum_ccdc_archive 'CCDC 2391288'
loop_
_audit_author_name
_audit_author_address
'Fuchao Yu'
;Kunming University of Sciebce and Technology
China
;
_audit_update_record             
;
2024-10-16 deposited with the CCDC.	2024-11-20 downloaded from the CCDC.
;
_audit_creation_date             2024-01-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H25 N O2'
_chemical_formula_sum            'C31 H25 N O2'
_chemical_formula_weight         443.52
_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'
N N 0.0061 0.0033 '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           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                   38.980(3)
_cell_length_b                   5.8496(5)
_cell_length_c                   25.600(3)
_cell_angle_alpha                90
_cell_angle_beta                 118.940(3)
_cell_angle_gamma                90
_cell_volume                     5108.3(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3696
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.98
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0413 before and 0.0287 after correction.
The Ratio of minimum to maximum transmission is 0.9217.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.153
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14699
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         1.194
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_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                3797
_reflns_number_total             5794
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         0.221
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5794
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      0.963
_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)+(0.0622P)²+2.6092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1328
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C006(H006)
2.b Secondary CH2 refined with riding coordinates:
 C00E(H00A,H00B)
2.c Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010)
2.d Idealised Me refined as rotating group:
 C00W(H00C,H00D,H00E)
;
_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
O002 O 0.41141(3) 0.5768(2) 0.40611(5) 0.0475(3) Uani 1 1 d . . . . .
O003 O 0.34699(4) 0.1360(2) 0.55977(6) 0.0562(4) Uani 1 1 d . . . . .
N004 N 0.39355(4) 0.4158(2) 0.47220(6) 0.0343(3) Uani 1 1 d . . . . .
C006 C 0.35896(4) 0.4187(3) 0.48049(7) 0.0328(4) Uani 1 1 d . . . . .
H006 H 0.347307 0.265625 0.472970 0.039 Uiso 1 1 calc R U . . .
C007 C 0.42706(4) 0.2778(3) 0.50710(7) 0.0334(4) Uani 1 1 d . . . . .
C008 C 0.34881(5) 0.6566(3) 0.40086(7) 0.0331(4) Uani 1 1 d . . . . .
C009 C 0.38849(5) 0.5521(3) 0.42522(7) 0.0348(4) Uani 1 1 d . . . . .
C00A C 0.37479(5) 0.3774(3) 0.64439(7) 0.0399(4) Uani 1 1 d . . . . .
C00B C 0.33169(4) 0.5794(3) 0.43214(7) 0.0327(4) Uani 1 1 d . . . . .
C00C C 0.33379(5) 0.8087(3) 0.34829(7) 0.0361(4) Uani 1 1 d . . . . .
C00D C 0.29279(5) 0.6343(3) 0.42574(7) 0.0358(4) Uani 1 1 d . . . . .
C00E C 0.36917(5) 0.4956(3) 0.54391(7) 0.0367(4) Uani 1 1 d . . . . .
H00A H 0.396573 0.539873 0.564927 0.044 Uiso 1 1 calc R U . . .
H00B H 0.353775 0.630326 0.540783 0.044 Uiso 1 1 calc R U . . .
C00F C 0.36229(5) 0.3190(3) 0.58093(7) 0.0371(4) Uani 1 1 d . . . . .
C00G C 0.49323(5) 0.0085(3) 0.57737(8) 0.0436(4) Uani 1 1 d . . . . .
C00H C 0.42306(5) 0.0683(3) 0.52859(8) 0.0432(4) Uani 1 1 d . . . . .
H00H H 0.398311 0.015561 0.519657 0.052 Uiso 1 1 calc R U . . .
C00I C 0.27453(5) 0.8439(3) 0.40312(8) 0.0468(5) Uani 1 1 d . . . . .
H00I H 0.286910 0.953224 0.391663 0.056 Uiso 1 1 calc R U . . .
C00J C 0.27362(5) 0.4759(3) 0.44327(8) 0.0453(4) Uani 1 1 d . . . . .
H00J H 0.285497 0.336135 0.459087 0.054 Uiso 1 1 calc R U . . .
C00K C 0.35260(6) 1.0132(3) 0.35162(9) 0.0471(5) Uani 1 1 d . . . . .
H00K H 0.375027 1.052806 0.386719 0.057 Uiso 1 1 calc R U . . .
C00L C 0.46424(5) 0.3537(3) 0.52119(8) 0.0420(4) Uani 1 1 d . . . . .
H00L H 0.467460 0.495283 0.507611 0.050 Uiso 1 1 calc R U . . .
C00M C 0.49660(5) 0.2182(3) 0.55555(8) 0.0461(5) Uani 1 1 d . . . . .
H00M H 0.521343 0.270027 0.564176 0.055 Uiso 1 1 calc R U . . .
C00N C 0.45594(5) -0.0632(3) 0.56348(9) 0.0491(5) Uani 1 1 d . . . . .
H00N H 0.452847 -0.203233 0.577902 0.059 Uiso 1 1 calc R U . . .
C00O C 0.21935(6) 0.7303(4) 0.41425(9) 0.0594(6) Uani 1 1 d . . . . .
H00O H 0.194707 0.761604 0.409870 0.071 Uiso 1 1 calc R U . . .
C00P C 0.36823(6) 0.2202(4) 0.67914(9) 0.0579(5) Uani 1 1 d . . . . .
H00P H 0.355309 0.083942 0.662337 0.069 Uiso 1 1 calc R U . . .
C00Q C 0.23719(6) 0.5235(4) 0.43745(9) 0.0570(5) Uani 1 1 d . . . . .
H00Q H 0.224706 0.415983 0.449208 0.068 Uiso 1 1 calc R U . . .
C00R C 0.23806(5) 0.8900(4) 0.39760(9) 0.0545(5) Uani 1 1 d . . . . .
H00R H 0.226141 1.030343 0.382498 0.065 Uiso 1 1 calc R U . . .
C00S C 0.30130(5) 0.7489(4) 0.29502(8) 0.0522(5) Uani 1 1 d . . . . .
H00S H 0.288636 0.610840 0.291989 0.063 Uiso 1 1 calc R U . . .
C00T C 0.39278(6) 0.5815(4) 0.67014(9) 0.0578(5) Uani 1 1 d . . . . .
H00T H 0.396677 0.691314 0.647260 0.069 Uiso 1 1 calc R U . . .
C00U C 0.33830(7) 1.1585(4) 0.30323(11) 0.0652(6) Uani 1 1 d . . . . .
H00U H 0.350640 1.297639 0.306127 0.078 Uiso 1 1 calc R U . . .
C00V C 0.39962(7) 0.4649(5) 0.76419(9) 0.0667(6) Uani 1 1 d . . . . .
H00V H 0.408615 0.492468 0.804532 0.080 Uiso 1 1 calc R U . . .
C00W C 0.52897(6) -0.1337(4) 0.61571(10) 0.0639(6) Uani 1 1 d . . . . .
H00C H 0.537292 -0.211893 0.590794 0.096 Uiso 1 1 calc R U . . .
H00D H 0.522681 -0.243617 0.637634 0.096 Uiso 1 1 calc R U . . .
H00E H 0.549687 -0.036164 0.643111 0.096 Uiso 1 1 calc R U . . .
C00X C 0.38090(7) 0.2657(5) 0.73889(9) 0.0703(7) Uani 1 1 d . . . . .
H00X H 0.376550 0.158776 0.761942 0.084 Uiso 1 1 calc R U . . .
C00Y C 0.28761(7) 0.8930(5) 0.24643(10) 0.0733(7) Uani 1 1 d . . . . .
H00Y H 0.265943 0.851176 0.210593 0.088 Uiso 1 1 calc R U . . .
C00Z C 0.40507(8) 0.6239(4) 0.72984(10) 0.0729(7) Uani 1 1 d . . . . .
H00Z H 0.417160 0.762090 0.746701 0.087 Uiso 1 1 calc R U . . .
C010 C 0.30592(8) 1.0983(5) 0.25088(11) 0.0763(8) Uani 1 1 d . . . . .
H010 H 0.296324 1.196556 0.218278 0.092 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
O002 C009 1.2170(18) . ?
O003 C00F 1.217(2) . ?
N004 C006 1.4630(19) . ?
N004 C007 1.424(2) . ?
N004 C009 1.375(2) . ?
C006 H006 0.9800 . ?
C006 C00B 1.507(2) . ?
C006 C00E 1.540(2) . ?
C007 C00H 1.383(2) . ?
C007 C00L 1.386(2) . ?
C008 C009 1.490(2) . ?
C008 C00B 1.344(2) . ?
C008 C00C 1.478(2) . ?
C00A C00F 1.492(2) . ?
C00A C00P 1.386(3) . ?
C00A C00T 1.380(3) . ?
C00B C00D 1.479(2) . ?
C00C C00K 1.384(3) . ?
C00C C00S 1.384(2) . ?
C00D C00I 1.395(3) . ?
C00D C00J 1.394(2) . ?
C00E H00A 0.9700 . ?
C00E H00B 0.9700 . ?
C00E C00F 1.512(2) . ?
C00G C00M 1.380(3) . ?
C00G C00N 1.384(3) . ?
C00G C00W 1.508(3) . ?
C00H H00H 0.9300 . ?
C00H C00N 1.387(2) . ?
C00I H00I 0.9300 . ?
C00I C00R 1.386(3) . ?
C00J H00J 0.9300 . ?
C00J C00Q 1.383(3) . ?
C00K H00K 0.9300 . ?
C00K C00U 1.378(3) . ?
C00L H00L 0.9300 . ?
C00L C00M 1.385(2) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00Q 1.378(3) . ?
C00O C00R 1.374(3) . ?
C00P H00P 0.9300 . ?
C00P C00X 1.387(3) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C00Y 1.379(3) . ?
C00T H00T 0.9300 . ?
C00T C00Z 1.385(3) . ?
C00U H00U 0.9300 . ?
C00U C010 1.370(3) . ?
C00V H00V 0.9300 . ?
C00V C00X 1.361(3) . ?
C00V C00Z 1.366(3) . ?
C00W H00C 0.9600 . ?
C00W H00D 0.9600 . ?
C00W H00E 0.9600 . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Y C010 1.373(4) . ?
C00Z H00Z 0.9300 . ?
C010 H010 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
C007 N004 C006 123.06(12) . . ?
C009 N004 C006 111.59(12) . . ?
C009 N004 C007 125.27(13) . . ?
N004 C006 H006 109.5 . . ?
N004 C006 C00B 102.77(12) . . ?
N004 C006 C00E 111.72(13) . . ?
C00B C006 H006 109.5 . . ?
C00B C006 C00E 113.78(14) . . ?
C00E C006 H006 109.5 . . ?
C00H C007 N004 120.43(14) . . ?
C00H C007 C00L 119.03(15) . . ?
C00L C007 N004 120.52(15) . . ?
C00B C008 C009 109.08(14) . . ?
C00B C008 C00C 130.73(15) . . ?
C00C C008 C009 120.11(14) . . ?
O002 C009 N004 126.69(15) . . ?
O002 C009 C008 126.76(15) . . ?
N004 C009 C008 106.51(13) . . ?
C00P C00A C00F 118.81(17) . . ?
C00T C00A C00F 122.76(16) . . ?
C00T C00A C00P 118.43(17) . . ?
C008 C00B C006 110.03(14) . . ?
C008 C00B C00D 129.70(15) . . ?
C00D C00B C006 120.26(14) . . ?
C00K C00C C008 119.99(16) . . ?
C00S C00C C008 121.03(17) . . ?
C00S C00C C00K 118.97(17) . . ?
C00I C00D C00B 121.77(16) . . ?
C00J C00D C00B 120.03(16) . . ?
C00J C00D C00I 118.20(16) . . ?
C006 C00E H00A 108.4 . . ?
C006 C00E H00B 108.4 . . ?
H00A C00E H00B 107.5 . . ?
C00F C00E C006 115.31(14) . . ?
C00F C00E H00A 108.4 . . ?
C00F C00E H00B 108.4 . . ?
O003 C00F C00A 121.17(16) . . ?
O003 C00F C00E 121.29(15) . . ?
C00A C00F C00E 117.54(15) . . ?
C00M C00G C00N 117.36(16) . . ?
C00M C00G C00W 120.99(17) . . ?
C00N C00G C00W 121.64(18) . . ?
C007 C00H H00H 120.0 . . ?
C007 C00H C00N 120.05(16) . . ?
C00N C00H H00H 120.0 . . ?
C00D C00I H00I 119.8 . . ?
C00R C00I C00D 120.39(19) . . ?
C00R C00I H00I 119.8 . . ?
C00D C00J H00J 119.5 . . ?
C00Q C00J C00D 120.92(19) . . ?
C00Q C00J H00J 119.5 . . ?
C00C C00K H00K 119.8 . . ?
C00U C00K C00C 120.4(2) . . ?
C00U C00K H00K 119.8 . . ?
C007 C00L H00L 120.1 . . ?
C007 C00L C00M 119.86(17) . . ?
C00M C00L H00L 120.1 . . ?
C00G C00M C00L 121.99(16) . . ?
C00G C00M H00M 119.0 . . ?
C00L C00M H00M 119.0 . . ?
C00G C00N C00H 121.70(18) . . ?
C00G C00N H00N 119.2 . . ?
C00H C00N H00N 119.2 . . ?
C00Q C00O H00O 120.1 . . ?
C00R C00O H00O 120.1 . . ?
C00R C00O C00Q 119.87(18) . . ?
C00A C00P H00P 119.9 . . ?
C00A C00P C00X 120.2(2) . . ?
C00X C00P H00P 119.9 . . ?
C00J C00Q H00Q 120.0 . . ?
C00O C00Q C00J 120.1(2) . . ?
C00O C00Q H00Q 120.0 . . ?
C00I C00R H00R 119.7 . . ?
C00O C00R C00I 120.5(2) . . ?
C00O C00R H00R 119.7 . . ?
C00C C00S H00S 119.8 . . ?
C00Y C00S C00C 120.3(2) . . ?
C00Y C00S H00S 119.8 . . ?
C00A C00T H00T 119.8 . . ?
C00A C00T C00Z 120.4(2) . . ?
C00Z C00T H00T 119.8 . . ?
C00K C00U H00U 120.0 . . ?
C010 C00U C00K 120.1(2) . . ?
C010 C00U H00U 120.0 . . ?
C00X C00V H00V 120.3 . . ?
C00X C00V C00Z 119.4(2) . . ?
C00Z C00V H00V 120.3 . . ?
C00G C00W H00C 109.5 . . ?
C00G C00W H00D 109.5 . . ?
C00G C00W H00E 109.5 . . ?
H00C C00W H00D 109.5 . . ?
H00C C00W H00E 109.5 . . ?
H00D C00W H00E 109.5 . . ?
C00P C00X H00X 119.6 . . ?
C00V C00X C00P 120.8(2) . . ?
C00V C00X H00X 119.6 . . ?
C00S C00Y H00Y 120.0 . . ?
C010 C00Y C00S 120.1(2) . . ?
C010 C00Y H00Y 120.0 . . ?
C00T C00Z H00Z 119.7 . . ?
C00V C00Z C00T 120.7(2) . . ?
C00V C00Z H00Z 119.7 . . ?
C00U C010 C00Y 120.1(2) . . ?
C00U C010 H010 119.9 . . ?
C00Y C010 H010 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
N004 C006 C00B C008 -0.01(18) . . . . ?
N004 C006 C00B C00D -178.74(14) . . . . ?
N004 C006 C00E C00F -116.96(15) . . . . ?
N004 C007 C00H C00N -178.83(16) . . . . ?
N004 C007 C00L C00M 179.54(16) . . . . ?
C006 N004 C007 C00H 31.9(2) . . . . ?
C006 N004 C007 C00L -146.55(16) . . . . ?
C006 N004 C009 O002 -176.83(17) . . . . ?
C006 N004 C009 C008 1.02(18) . . . . ?
C006 C00B C00D C00I 150.50(16) . . . . ?
C006 C00B C00D C00J -28.6(2) . . . . ?
C006 C00E C00F O003 -5.2(2) . . . . ?
C006 C00E C00F C00A 175.05(14) . . . . ?
C007 N004 C006 C00B -177.56(14) . . . . ?
C007 N004 C006 C00E 60.1(2) . . . . ?
C007 N004 C009 O002 0.0(3) . . . . ?
C007 N004 C009 C008 177.84(15) . . . . ?
C007 C00H C00N C00G -0.5(3) . . . . ?
C007 C00L C00M C00G -1.0(3) . . . . ?
C008 C00B C00D C00I -27.9(3) . . . . ?
C008 C00B C00D C00J 152.92(18) . . . . ?
C008 C00C C00K C00U -178.57(17) . . . . ?
C008 C00C C00S C00Y 179.87(18) . . . . ?
C009 N004 C006 C00B -0.66(17) . . . . ?
C009 N004 C006 C00E -123.02(15) . . . . ?
C009 N004 C007 C00H -144.53(17) . . . . ?
C009 N004 C007 C00L 37.0(2) . . . . ?
C009 C008 C00B C006 0.62(19) . . . . ?
C009 C008 C00B C00D 179.18(16) . . . . ?
C009 C008 C00C C00K -63.5(2) . . . . ?
C009 C008 C00C C00S 115.56(19) . . . . ?
C00A C00P C00X C00V 0.5(4) . . . . ?
C00A C00T C00Z C00V 0.0(4) . . . . ?
C00B C006 C00E C00F 127.22(15) . . . . ?
C00B C008 C009 O002 176.83(17) . . . . ?
C00B C008 C009 N004 -1.02(19) . . . . ?
C00B C008 C00C C00K 120.0(2) . . . . ?
C00B C008 C00C C00S -60.9(3) . . . . ?
C00B C00D C00I C00R 179.92(16) . . . . ?
C00B C00D C00J C00Q -179.76(16) . . . . ?
C00C C008 C009 O002 -0.3(3) . . . . ?
C00C C008 C009 N004 -178.20(14) . . . . ?
C00C C008 C00B C006 177.39(16) . . . . ?
C00C C008 C00B C00D -4.0(3) . . . . ?
C00C C00K C00U C010 -1.8(3) . . . . ?
C00C C00S C00Y C010 -0.8(3) . . . . ?
C00D C00I C00R C00O -0.1(3) . . . . ?
C00D C00J C00Q C00O -0.2(3) . . . . ?
C00E C006 C00B C008 120.95(15) . . . . ?
C00E C006 C00B C00D -57.8(2) . . . . ?
C00F C00A C00P C00X 177.45(19) . . . . ?
C00F C00A C00T C00Z -177.7(2) . . . . ?
C00H C007 C00L C00M 1.0(3) . . . . ?
C00I C00D C00J C00Q 1.1(3) . . . . ?
C00J C00D C00I C00R -0.9(3) . . . . ?
C00K C00C C00S C00Y -1.0(3) . . . . ?
C00K C00U C010 C00Y 0.0(3) . . . . ?
C00L C007 C00H C00N -0.3(3) . . . . ?
C00M C00G C00N C00H 0.6(3) . . . . ?
C00N C00G C00M C00L 0.2(3) . . . . ?
C00P C00A C00F O003 -0.8(3) . . . . ?
C00P C00A C00F C00E 178.92(16) . . . . ?
C00P C00A C00T C00Z 2.1(3) . . . . ?
C00Q C00O C00R C00I 0.9(3) . . . . ?
C00R C00O C00Q C00J -0.8(3) . . . . ?
C00S C00C C00K C00U 2.3(3) . . . . ?
C00S C00Y C010 C00U 1.3(4) . . . . ?
C00T C00A C00F O003 178.91(19) . . . . ?
C00T C00A C00F C00E -1.3(3) . . . . ?
C00T C00A C00P C00X -2.3(3) . . . . ?
C00W C00G C00M C00L -178.75(18) . . . . ?
C00W C00G C00N C00H 179.49(19) . . . . ?
C00X C00V C00Z C00T -1.9(4) . . . . ?
C00Z C00V C00X C00P 1.6(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 0.000 -0.409 0.250 152.3 51.9 ?
2 0.000 -0.062 0.750 152.3 51.9 ?
3 0.500 -0.933 0.250 152.3 51.9 ?
4 0.500 -0.845 0.750 152.3 51.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_mo_240526zzl_0ma
_database_code_depnum_ccdc_archive 'CCDC 2391289'
loop_
_audit_author_name
_audit_author_address
'Fuchao Yu'
;Kunming University of Sciebce and Technology
China
;
_audit_update_record             
;
2024-10-16 deposited with the CCDC.	2024-11-20 downloaded from the CCDC.
;
_audit_creation_date             2024-05-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H23 N O2'
_chemical_formula_sum            'C31 H23 N O2'
_chemical_formula_weight         441.50
_chemical_absolute_configuration ad
_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'
N N 0.0061 0.0033 '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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   26.0297(16)
_cell_length_b                   5.9625(3)
_cell_length_c                   15.3428(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2381.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6834
_cell_measurement_temperature    303.00
_cell_measurement_theta_max      24.46
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0914 before and 0.0738 after correction.
The Ratio of minimum to maximum transmission is 0.9494.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26654
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.287
_diffrn_reflns_theta_min         2.655
_diffrn_ambient_temperature      303.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                4453
_reflns_number_total             5846
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         0.121
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5846
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.093
_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)+(0.0367P)²+0.2499P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1099
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1(2)
 0(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C13(H13), C6(H6), C4(H4), C17(H17), C27(H27), C3(H3), C19(H19),
 C7(H7), C31(H31), C22(H22), C14(H14), C23(H23), C16(H16), C20(H20), C28(H28),
 C21(H21), C15(H15), C30(H30), C29(H29)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_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 0.37904(7) 0.7462(3) 0.32234(13) 0.0479(5) Uani 1 1 d . . . . .
O2 O 0.37641(9) -0.0863(4) 0.56387(19) 0.0665(7) Uani 1 1 d . . . . .
N1 N 0.37120(8) 0.4850(4) 0.43210(16) 0.0398(5) Uani 1 1 d . . . . .
C11 C 0.35336(10) 0.6530(4) 0.37816(17) 0.0382(6) Uani 1 1 d . . . . .
C10 C 0.29828(10) 0.6894(4) 0.40168(17) 0.0374(6) Uani 1 1 d . . . . .
C24 C 0.33493(11) 0.2593(5) 0.55156(18) 0.0406(6) Uani 1 1 d . . . . .
H24 H 0.304698 0.237921 0.582784 0.049 Uiso 1 1 calc R U . . .
C5 C 0.42369(10) 0.4130(4) 0.43327(17) 0.0369(5) Uani 1 1 d . . . . .
C8 C 0.33250(10) 0.4149(4) 0.48919(17) 0.0370(6) Uani 1 1 d . . . . .
C9 C 0.28683(9) 0.5468(4) 0.46724(17) 0.0372(6) Uani 1 1 d . . . . .
C12 C 0.26554(10) 0.8524(5) 0.35548(17) 0.0410(6) Uani 1 1 d . . . . .
C18 C 0.23891(10) 0.5272(5) 0.51891(17) 0.0388(6) Uani 1 1 d . . . . .
C25 C 0.37874(11) 0.1146(5) 0.57871(18) 0.0421(6) Uani 1 1 d . . . . .
C13 C 0.28577(12) 1.0516(5) 0.32440(19) 0.0467(7) Uani 1 1 d . . . . .
H13 H 0.320492 1.082080 0.332421 0.056 Uiso 1 1 calc R U . . .
C6 C 0.43761(11) 0.2064(5) 0.3997(2) 0.0454(6) Uani 1 1 d . . . . .
H6 H 0.413132 0.114248 0.373861 0.054 Uiso 1 1 calc R U . . .
C26 C 0.42153(11) 0.2114(5) 0.63014(18) 0.0426(6) Uani 1 1 d . . . . .
C4 C 0.46048(11) 0.5515(5) 0.46870(19) 0.0462(7) Uani 1 1 d . . . . .
H4 H 0.451392 0.691997 0.489988 0.055 Uiso 1 1 calc R U . . .
C17 C 0.21388(12) 0.8082(6) 0.3409(2) 0.0534(8) Uani 1 1 d . . . . .
H17 H 0.199629 0.673975 0.360154 0.064 Uiso 1 1 calc R U . . .
C27 C 0.41805(13) 0.4220(5) 0.6672(2) 0.0501(7) Uani 1 1 d . . . . .
H27 H 0.388940 0.509167 0.657846 0.060 Uiso 1 1 calc R U . . .
C3 C 0.51080(12) 0.4810(6) 0.4725(2) 0.0547(8) Uani 1 1 d . . . . .
H3 H 0.535537 0.575697 0.496129 0.066 Uiso 1 1 calc R U . . .
C2 C 0.52523(12) 0.2731(6) 0.4420(2) 0.0536(8) Uani 1 1 d . . . . .
C19 C 0.22546(12) 0.6952(5) 0.5766(2) 0.0523(7) Uani 1 1 d . . . . .
H19 H 0.245701 0.823303 0.580621 0.063 Uiso 1 1 calc R U . . .
C7 C 0.48802(12) 0.1389(5) 0.4048(2) 0.0509(7) Uani 1 1 d . . . . .
H7 H 0.497258 -0.000656 0.382764 0.061 Uiso 1 1 calc R U . . .
C31 C 0.46584(13) 0.0856(6) 0.6433(2) 0.0564(8) Uani 1 1 d . . . . .
H31 H 0.468652 -0.056654 0.618890 0.068 Uiso 1 1 calc R U . . .
C22 C 0.16480(13) 0.3199(6) 0.5659(2) 0.0655(9) Uani 1 1 d . . . . .
H22 H 0.144100 0.193142 0.561940 0.079 Uiso 1 1 calc R U . . .
C14 C 0.25515(14) 1.2061(5) 0.2815(2) 0.0553(8) Uani 1 1 d . . . . .
H14 H 0.269276 1.339366 0.261103 0.066 Uiso 1 1 calc R U . . .
C23 C 0.20824(12) 0.3376(6) 0.5140(2) 0.0520(7) Uani 1 1 d . . . . .
H23 H 0.216800 0.222138 0.475941 0.062 Uiso 1 1 calc R U . . .
C16 C 0.18362(13) 0.9629(7) 0.2980(2) 0.0677(10) Uani 1 1 d . . . . .
H16 H 0.149068 0.931755 0.288418 0.081 Uiso 1 1 calc R U . . .
C20 C 0.18224(14) 0.6750(7) 0.6285(2) 0.0641(9) Uani 1 1 d . . . . .
H20 H 0.173647 0.789056 0.667215 0.077 Uiso 1 1 calc R U . . .
C28 C 0.45767(16) 0.5040(7) 0.7183(2) 0.0655(10) Uani 1 1 d . . . . .
H28 H 0.454821 0.644388 0.744242 0.079 Uiso 1 1 calc R U . . .
C21 C 0.15218(13) 0.4878(7) 0.6229(2) 0.0659(9) Uani 1 1 d . . . . .
H21 H 0.123145 0.474382 0.657870 0.079 Uiso 1 1 calc R U . . .
C15 C 0.20393(14) 1.1623(6) 0.2693(2) 0.0627(9) Uani 1 1 d . . . . .
H15 H 0.183054 1.267075 0.241684 0.075 Uiso 1 1 calc R U . . .
C30 C 0.50568(14) 0.1713(7) 0.6925(3) 0.0718(11) Uani 1 1 d . . . . .
H30 H 0.535639 0.088436 0.699850 0.086 Uiso 1 1 calc R U . . .
C29 C 0.50117(17) 0.3777(8) 0.7306(2) 0.0755(11) Uani 1 1 d . . . . .
H29 H 0.527727 0.432875 0.764966 0.091 Uiso 1 1 calc R U . . .
C1 C 0.58004(15) 0.1934(9) 0.4499(4) 0.0984(16) Uani 1 1 d . . . . .
H1A H 0.602552 0.300239 0.422810 0.148 Uiso 1 1 calc R U . . .
H1B H 0.583588 0.050712 0.421551 0.148 Uiso 1 1 calc R U . . .
H1C H 0.588871 0.178612 0.510372 0.148 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 C11 1.220(3) . ?
O2 C25 1.221(3) . ?
N1 C11 1.380(3) . ?
N1 C5 1.432(3) . ?
N1 C8 1.399(3) . ?
C11 C10 1.494(4) . ?
C10 C9 1.350(4) . ?
C10 C12 1.474(4) . ?
C24 H24 0.9300 . ?
C24 C8 1.335(4) . ?
C24 C25 1.490(4) . ?
C5 C6 1.383(4) . ?
C5 C4 1.377(4) . ?
C8 C9 1.465(4) . ?
C9 C18 1.483(4) . ?
C12 C13 1.384(4) . ?
C12 C17 1.388(4) . ?
C18 C19 1.382(4) . ?
C18 C23 1.386(4) . ?
C25 C26 1.482(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.385(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.375(4) . ?
C26 C27 1.382(4) . ?
C26 C31 1.391(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.377(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.380(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.384(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.378(5) . ?
C2 C7 1.379(5) . ?
C2 C1 1.509(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.383(5) . ?
C7 H7 0.9300 . ?
C31 H31 0.9300 . ?
C31 C30 1.381(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.387(4) . ?
C22 C21 1.370(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.371(5) . ?
C23 H23 0.9300 . ?
C16 H16 0.9300 . ?
C16 C15 1.374(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.366(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.373(6) . ?
C21 H21 0.9300 . ?
C15 H15 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.367(6) . ?
C29 H29 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 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
C11 N1 C5 123.1(2) . . ?
C11 N1 C8 110.5(2) . . ?
C8 N1 C5 126.1(2) . . ?
O1 C11 N1 124.6(2) . . ?
O1 C11 C10 129.0(2) . . ?
N1 C11 C10 106.5(2) . . ?
C9 C10 C11 107.5(2) . . ?
C9 C10 C12 130.2(2) . . ?
C12 C10 C11 122.3(2) . . ?
C8 C24 H24 115.1 . . ?
C8 C24 C25 129.8(3) . . ?
C25 C24 H24 115.1 . . ?
C6 C5 N1 120.8(2) . . ?
C4 C5 N1 119.3(2) . . ?
C4 C5 C6 119.9(3) . . ?
N1 C8 C9 106.3(2) . . ?
C24 C8 N1 128.5(2) . . ?
C24 C8 C9 125.2(2) . . ?
C10 C9 C8 109.3(2) . . ?
C10 C9 C18 129.3(2) . . ?
C8 C9 C18 121.2(2) . . ?
C13 C12 C10 120.8(3) . . ?
C13 C12 C17 118.4(3) . . ?
C17 C12 C10 120.8(3) . . ?
C19 C18 C9 119.9(3) . . ?
C19 C18 C23 118.7(3) . . ?
C23 C18 C9 121.3(3) . . ?
O2 C25 C24 118.6(3) . . ?
O2 C25 C26 121.3(3) . . ?
C26 C25 C24 119.9(2) . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.0(3) . . ?
C14 C13 H13 119.5 . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.3(3) . . ?
C7 C6 H6 120.4 . . ?
C27 C26 C25 121.6(3) . . ?
C27 C26 C31 119.0(3) . . ?
C31 C26 C25 119.4(3) . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C3 119.7(3) . . ?
C3 C4 H4 120.1 . . ?
C12 C17 H17 119.9 . . ?
C16 C17 C12 120.2(3) . . ?
C16 C17 H17 119.9 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.3(3) . . ?
C28 C27 H27 119.8 . . ?
C4 C3 H3 119.3 . . ?
C4 C3 C2 121.3(3) . . ?
C2 C3 H3 119.3 . . ?
C3 C2 C7 118.1(3) . . ?
C3 C2 C1 120.9(3) . . ?
C7 C2 C1 121.0(3) . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C6 C7 C2 121.6(3) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 H7 119.2 . . ?
C26 C31 H31 119.9 . . ?
C30 C31 C26 120.2(3) . . ?
C30 C31 H31 119.9 . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.1 . . ?
C18 C23 C22 120.0(3) . . ?
C18 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C17 C16 H16 119.6 . . ?
C15 C16 C17 120.8(3) . . ?
C15 C16 H16 119.6 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.1(3) . . ?
C21 C20 H20 120.0 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.9(4) . . ?
C29 C28 H28 120.1 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 120.0(3) . . ?
C20 C21 H21 120.0 . . ?
C14 C15 C16 119.7(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C31 C30 H30 119.9 . . ?
C29 C30 C31 120.1(3) . . ?
C29 C30 H30 119.9 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.4(3) . . ?
C30 C29 H29 119.8 . . ?
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 . . ?

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 C11 C10 C9 179.8(3) . . . . ?
O1 C11 C10 C12 1.2(4) . . . . ?
O2 C25 C26 C27 -162.3(3) . . . . ?
O2 C25 C26 C31 16.2(4) . . . . ?
N1 C11 C10 C9 0.7(3) . . . . ?
N1 C11 C10 C12 -177.9(2) . . . . ?
N1 C5 C6 C7 -177.5(3) . . . . ?
N1 C5 C4 C3 178.1(3) . . . . ?
N1 C8 C9 C10 -0.9(3) . . . . ?
N1 C8 C9 C18 -175.9(2) . . . . ?
C11 N1 C5 C6 -108.7(3) . . . . ?
C11 N1 C5 C4 71.5(4) . . . . ?
C11 N1 C8 C24 -179.0(3) . . . . ?
C11 N1 C8 C9 1.4(3) . . . . ?
C11 C10 C9 C8 0.1(3) . . . . ?
C11 C10 C9 C18 174.6(3) . . . . ?
C11 C10 C12 C13 -34.7(4) . . . . ?
C11 C10 C12 C17 144.3(3) . . . . ?
C10 C9 C18 C19 -69.1(4) . . . . ?
C10 C9 C18 C23 114.2(3) . . . . ?
C10 C12 C13 C14 -179.5(3) . . . . ?
C10 C12 C17 C16 179.6(3) . . . . ?
C24 C8 C9 C10 179.4(3) . . . . ?
C24 C8 C9 C18 4.4(4) . . . . ?
C24 C25 C26 C27 11.7(4) . . . . ?
C24 C25 C26 C31 -169.9(3) . . . . ?
C5 N1 C11 O1 5.2(4) . . . . ?
C5 N1 C11 C10 -175.6(2) . . . . ?
C5 N1 C8 C24 -4.9(5) . . . . ?
C5 N1 C8 C9 175.5(2) . . . . ?
C5 C6 C7 C2 -0.7(5) . . . . ?
C5 C4 C3 C2 -0.4(5) . . . . ?
C8 N1 C11 O1 179.6(3) . . . . ?
C8 N1 C11 C10 -1.3(3) . . . . ?
C8 N1 C5 C6 77.9(4) . . . . ?
C8 N1 C5 C4 -101.9(3) . . . . ?
C8 C24 C25 O2 -110.9(4) . . . . ?
C8 C24 C25 C26 75.0(4) . . . . ?
C8 C9 C18 C19 104.8(3) . . . . ?
C8 C9 C18 C23 -71.9(4) . . . . ?
C9 C10 C12 C13 147.1(3) . . . . ?
C9 C10 C12 C17 -34.0(4) . . . . ?
C9 C18 C19 C20 -176.8(3) . . . . ?
C9 C18 C23 C22 177.3(3) . . . . ?
C12 C10 C9 C8 178.6(3) . . . . ?
C12 C10 C9 C18 -6.9(5) . . . . ?
C12 C13 C14 C15 -0.1(5) . . . . ?
C12 C17 C16 C15 -0.2(5) . . . . ?
C18 C19 C20 C21 -0.2(5) . . . . ?
C25 C24 C8 N1 -0.3(5) . . . . ?
C25 C24 C8 C9 179.3(3) . . . . ?
C25 C26 C27 C28 177.0(3) . . . . ?
C25 C26 C31 C30 -178.7(3) . . . . ?
C13 C12 C17 C16 -1.4(5) . . . . ?
C13 C14 C15 C16 -1.4(5) . . . . ?
C6 C5 C4 C3 -1.7(4) . . . . ?
C26 C27 C28 C29 1.5(5) . . . . ?
C26 C31 C30 C29 1.8(6) . . . . ?
C4 C5 C6 C7 2.2(4) . . . . ?
C4 C3 C2 C7 1.9(5) . . . . ?
C4 C3 C2 C1 -177.4(4) . . . . ?
C17 C12 C13 C14 1.5(4) . . . . ?
C17 C16 C15 C14 1.6(6) . . . . ?
C27 C26 C31 C30 -0.2(5) . . . . ?
C27 C28 C29 C30 0.1(6) . . . . ?
C3 C2 C7 C6 -1.4(5) . . . . ?
C19 C18 C23 C22 0.5(5) . . . . ?
C19 C20 C21 C22 0.0(6) . . . . ?
C31 C26 C27 C28 -1.4(5) . . . . ?
C31 C30 C29 C28 -1.8(6) . . . . ?
C23 C18 C19 C20 -0.1(4) . . . . ?
C23 C22 C21 C20 0.5(6) . . . . ?
C21 C22 C23 C18 -0.8(5) . . . . ?
C1 C2 C7 C6 177.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1(2)
2 0(2)

