# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_20210910_3s_0m
_database_code_depnum_ccdc_archive 'CCDC 2111107'
loop_
_audit_author_name
_audit_author_address
'Yu jinhang'
;ZheJiang Normal University
China
;
_audit_update_record             
;
2021-09-21 deposited with the CCDC.	2022-12-30 downloaded from the CCDC.
;
_audit_creation_date             2021-09-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H19 Cl O4'
_chemical_formula_sum            'C26 H19 Cl O4'
_chemical_formula_weight         430.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.1283(5)
_cell_length_b                   8.4980(3)
_cell_length_c                   23.7973(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.591(2)
_cell_angle_gamma                90
_cell_volume                     2243.25(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8914
_cell_measurement_temperature    303.00
_cell_measurement_theta_max      2.55
_cell_measurement_theta_min      26.88
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7203
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1099 before and 0.0518 after correction.
The Ratio of minimum to maximum transmission is 0.9661.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            34156
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_min         2.546
_diffrn_ambient_temperature      303.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3688
_reflns_number_total             5107
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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         0.128
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.028
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5107
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.026
_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)+(0.0433P)²+0.5371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1179
_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:
 C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C12(H12), C15(H15), C16(H16),
 C18(H18), C19(H19), C21(H21), C23(H23), C24(H24), C26(H26)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_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
Cl31 Cl 0.28475(8) 0.88375(11) 0.78879(3) 0.1286(3) Uani 1 1 d . . . . .
O27 O 1.00271(11) 0.51094(17) 0.41572(6) 0.0811(4) Uani 1 1 d . . . . .
O28 O 0.27922(11) 0.90107(14) 0.42696(5) 0.0671(3) Uani 1 1 d . . . . .
O29 O 0.37738(10) 0.54659(13) 0.37504(5) 0.0600(3) Uani 1 1 d . . . . .
O30 O 0.34760(9) 0.85974(12) 0.51499(4) 0.0539(3) Uani 1 1 d . . . . .
C1 C 0.3740(2) 0.6484(4) 0.16935(9) 0.1100(9) Uani 1 1 d . . . . .
H1 H 0.364124 0.645308 0.130186 0.132 Uiso 1 1 calc R U . . .
C2 C 0.3174(2) 0.5406(4) 0.20015(10) 0.1123(9) Uani 1 1 d . . . . .
H2 H 0.269011 0.464057 0.181883 0.135 Uiso 1 1 calc R U . . .
C3 C 0.33099(19) 0.5438(3) 0.25803(8) 0.0833(6) Uani 1 1 d . . . . .
H3 H 0.291483 0.469737 0.278656 0.100 Uiso 1 1 calc R U . . .
C4 C 0.40318(14) 0.6566(2) 0.28585(6) 0.0559(4) Uani 1 1 d . . . . .
C5 C 0.46050(18) 0.7657(3) 0.25435(7) 0.0753(5) Uani 1 1 d . . . . .
H5 H 0.509331 0.842303 0.272312 0.090 Uiso 1 1 calc R U . . .
C6 C 0.4454(2) 0.7612(3) 0.19565(9) 0.0977(7) Uani 1 1 d . . . . .
H6 H 0.483812 0.834961 0.174460 0.117 Uiso 1 1 calc R U . . .
C7 C 0.41734(13) 0.65399(18) 0.34868(6) 0.0485(3) Uani 1 1 d . . . . .
C8 C 0.48510(14) 0.78857(18) 0.37865(6) 0.0522(4) Uani 1 1 d . . . . .
H8A H 0.569569 0.781035 0.371625 0.063 Uiso 1 1 calc R U . . .
H8B H 0.454570 0.887125 0.362667 0.063 Uiso 1 1 calc R U . . .
C9 C 0.47514(13) 0.79181(16) 0.44117(6) 0.0475(3) Uani 1 1 d . . . . .
C10 C 0.36255(14) 0.85308(17) 0.45788(6) 0.0510(4) Uani 1 1 d . . . . .
C11 C 0.43715(14) 0.81832(16) 0.55503(6) 0.0482(3) Uani 1 1 d . . . . .
C12 C 0.54347(14) 0.76758(17) 0.53966(6) 0.0490(3) Uani 1 1 d . . . . .
H12 H 0.604712 0.743033 0.567157 0.059 Uiso 1 1 calc R U . . .
C13 C 0.56413(13) 0.75056(16) 0.48114(6) 0.0461(3) Uani 1 1 d . . . . .
C14 C 0.68188(13) 0.68823(17) 0.46646(6) 0.0467(3) Uani 1 1 d . . . . .
C15 C 0.68701(14) 0.55452(18) 0.43313(6) 0.0531(4) Uani 1 1 d . . . . .
H15 H 0.616026 0.502843 0.420888 0.064 Uiso 1 1 calc R U . . .
C16 C 0.79529(15) 0.4975(2) 0.41799(7) 0.0581(4) Uani 1 1 d . . . . .
H16 H 0.797227 0.406407 0.396440 0.070 Uiso 1 1 calc R U . . .
C17 C 0.90146(14) 0.5750(2) 0.43466(7) 0.0576(4) Uani 1 1 d . . . . .
C18 C 0.89857(15) 0.7076(2) 0.46816(7) 0.0632(4) Uani 1 1 d . . . . .
H18 H 0.969613 0.760270 0.479582 0.076 Uiso 1 1 calc R U . . .
C19 C 0.78946(14) 0.76157(19) 0.48463(7) 0.0571(4) Uani 1 1 d . . . . .
H19 H 0.788191 0.848555 0.508289 0.069 Uiso 1 1 calc R U . . .
C20 C 1.11176(18) 0.5985(3) 0.42300(10) 0.0999(8) Uani 1 1 d . . . . .
H20A H 1.100754 0.698922 0.404819 0.150 Uiso 1 1 calc R U . . .
H20B H 1.174901 0.541900 0.406587 0.150 Uiso 1 1 calc R U . . .
H20C H 1.133233 0.613848 0.462493 0.150 Uiso 1 1 calc R U . . .
C21 C 0.46993(18) 0.7766(2) 0.65816(7) 0.0678(5) Uani 1 1 d . . . . .
H21 H 0.542186 0.726473 0.652344 0.081 Uiso 1 1 calc R U . . .
C22 C 0.39907(15) 0.83539(17) 0.61246(6) 0.0529(4) Uani 1 1 d . . . . .
C23 C 0.29158(16) 0.9090(2) 0.62219(8) 0.0660(4) Uani 1 1 d . . . . .
H23 H 0.242729 0.948996 0.591990 0.079 Uiso 1 1 calc R U . . .
C24 C 0.2562(2) 0.9236(3) 0.67639(9) 0.0812(6) Uani 1 1 d . . . . .
H24 H 0.183941 0.973215 0.682614 0.097 Uiso 1 1 calc R U . . .
C25 C 0.3278(2) 0.8650(3) 0.72053(8) 0.0816(6) Uani 1 1 d . . . . .
C26 C 0.4347(2) 0.7913(3) 0.71231(8) 0.0830(6) Uani 1 1 d . . . . .
H26 H 0.482927 0.751768 0.742803 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
Cl31 C25 1.7372(19) . ?
O27 C17 1.360(2) . ?
O27 C20 1.422(2) . ?
O28 C10 1.2077(18) . ?
O29 C7 1.2120(18) . ?
O30 C10 1.3835(18) . ?
O30 C11 1.3684(18) . ?
C1 H1 0.9300 . ?
C1 C2 1.359(4) . ?
C1 C6 1.364(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.374(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(2) . ?
C4 C5 1.380(2) . ?
C4 C7 1.491(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.394(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.516(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.501(2) . ?
C9 C10 1.442(2) . ?
C9 C13 1.363(2) . ?
C11 C12 1.337(2) . ?
C11 C22 1.470(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.4367(19) . ?
C13 C14 1.481(2) . ?
C14 C15 1.389(2) . ?
C14 C19 1.388(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.383(2) . ?
C17 C18 1.382(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(2) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21 0.9300 . ?
C21 C22 1.385(2) . ?
C21 C26 1.382(2) . ?
C22 C23 1.386(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.361(3) . ?
C25 C26 1.373(3) . ?
C26 H26 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
C17 O27 C20 118.12(16) . . ?
C11 O30 C10 122.37(12) . . ?
C2 C1 H1 119.9 . . ?
C2 C1 C6 120.3(2) . . ?
C6 C1 H1 119.9 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.6(2) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C7 118.65(16) . . ?
C5 C4 C3 118.75(16) . . ?
C5 C4 C7 122.59(15) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.1(2) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 119.9(2) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
O29 C7 C4 121.11(14) . . ?
O29 C7 C8 120.92(13) . . ?
C4 C7 C8 117.96(13) . . ?
C7 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.6 . . ?
C9 C8 C7 114.00(12) . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C10 C9 C8 114.51(13) . . ?
C13 C9 C8 125.45(14) . . ?
C13 C9 C10 119.95(13) . . ?
O28 C10 O30 115.98(14) . . ?
O28 C10 C9 126.55(15) . . ?
O30 C10 C9 117.46(13) . . ?
O30 C11 C22 111.95(13) . . ?
C12 C11 O30 120.22(13) . . ?
C12 C11 C22 127.82(14) . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.75(14) . . ?
C13 C12 H12 119.6 . . ?
C9 C13 C12 119.13(14) . . ?
C9 C13 C14 122.31(13) . . ?
C12 C13 C14 118.55(13) . . ?
C15 C14 C13 120.31(13) . . ?
C19 C14 C13 121.57(13) . . ?
C19 C14 C15 118.12(14) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.01(14) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.28(15) . . ?
C17 C16 H16 119.9 . . ?
O27 C17 C16 115.19(15) . . ?
O27 C17 C18 125.15(15) . . ?
C18 C17 C16 119.67(15) . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.68(15) . . ?
C19 C18 H18 120.2 . . ?
C14 C19 H19 119.4 . . ?
C18 C19 C14 121.17(15) . . ?
C18 C19 H19 119.4 . . ?
O27 C20 H20A 109.5 . . ?
O27 C20 H20B 109.5 . . ?
O27 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 H21 119.5 . . ?
C26 C21 H21 119.5 . . ?
C26 C21 C22 120.90(18) . . ?
C21 C22 C11 120.42(15) . . ?
C21 C22 C23 118.46(16) . . ?
C23 C22 C11 121.12(15) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.67(19) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(2) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 Cl31 120.00(18) . . ?
C24 C25 C26 121.17(18) . . ?
C26 C25 Cl31 118.82(18) . . ?
C21 C26 H26 120.4 . . ?
C25 C26 C21 119.2(2) . . ?
C25 C26 H26 120.4 . . ?

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
Cl31 C25 C26 C21 -179.68(16) . . . . ?
O27 C17 C18 C19 179.86(16) . . . . ?
O29 C7 C8 C9 -11.7(2) . . . . ?
O30 C11 C12 C13 -2.1(2) . . . . ?
O30 C11 C22 C21 169.97(14) . . . . ?
O30 C11 C22 C23 -9.5(2) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C2 C1 C6 C5 0.2(4) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C2 C3 C4 C7 -178.8(2) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C3 C4 C7 O29 7.6(2) . . . . ?
C3 C4 C7 C8 -173.33(16) . . . . ?
C4 C5 C6 C1 -0.2(4) . . . . ?
C4 C7 C8 C9 169.24(13) . . . . ?
C5 C4 C7 O29 -171.42(17) . . . . ?
C5 C4 C7 C8 7.6(2) . . . . ?
C6 C1 C2 C3 0.1(5) . . . . ?
C7 C4 C5 C6 179.06(19) . . . . ?
C7 C8 C9 C10 -77.71(16) . . . . ?
C7 C8 C9 C13 105.95(17) . . . . ?
C8 C9 C10 O28 -0.5(2) . . . . ?
C8 C9 C10 O30 -179.83(12) . . . . ?
C8 C9 C13 C12 176.77(13) . . . . ?
C8 C9 C13 C14 -3.3(2) . . . . ?
C9 C13 C14 C15 -57.0(2) . . . . ?
C9 C13 C14 C19 122.09(16) . . . . ?
C10 O30 C11 C12 -0.7(2) . . . . ?
C10 O30 C11 C22 -179.92(12) . . . . ?
C10 C9 C13 C12 0.6(2) . . . . ?
C10 C9 C13 C14 -179.50(13) . . . . ?
C11 O30 C10 O28 -175.99(13) . . . . ?
C11 O30 C10 C9 3.40(19) . . . . ?
C11 C12 C13 C9 2.2(2) . . . . ?
C11 C12 C13 C14 -177.73(13) . . . . ?
C11 C22 C23 C24 179.60(16) . . . . ?
C12 C11 C22 C21 -9.2(2) . . . . ?
C12 C11 C22 C23 171.42(16) . . . . ?
C12 C13 C14 C15 122.86(15) . . . . ?
C12 C13 C14 C19 -58.02(19) . . . . ?
C13 C9 C10 O28 176.04(15) . . . . ?
C13 C9 C10 O30 -3.3(2) . . . . ?
C13 C14 C15 C16 178.37(14) . . . . ?
C13 C14 C19 C18 -176.40(15) . . . . ?
C14 C15 C16 C17 -1.6(2) . . . . ?
C15 C14 C19 C18 2.7(2) . . . . ?
C15 C16 C17 O27 -177.94(15) . . . . ?
C15 C16 C17 C18 2.0(3) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C17 C18 C19 C14 -2.3(3) . . . . ?
C19 C14 C15 C16 -0.8(2) . . . . ?
C20 O27 C17 C16 169.49(17) . . . . ?
C20 O27 C17 C18 -10.5(3) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C22 C11 C12 C13 176.92(13) . . . . ?
C22 C21 C26 C25 0.2(3) . . . . ?
C22 C23 C24 C25 0.0(3) . . . . ?
C23 C24 C25 Cl31 179.59(15) . . . . ?
C23 C24 C25 C26 0.0(3) . . . . ?
C24 C25 C26 C21 0.0(3) . . . . ?
C26 C21 C22 C11 -179.69(16) . . . . ?
C26 C21 C22 C23 -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_2021070503_0m
_database_code_depnum_ccdc_archive 'CCDC 2111301'
loop_
_audit_author_name
_audit_author_address
'Yu jinhang'
;ZheJiang Normal University
China
;
_audit_update_record             
;
2021-09-22 deposited with the CCDC.	2022-12-30 downloaded from the CCDC.
;
_audit_creation_date             2021-09-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 O4'
_chemical_formula_sum            'C26 H20 O4'
_chemical_formula_weight         396.42
_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                   9.5757(4)
_cell_length_b                   10.4391(5)
_cell_length_c                   11.0084(5)
_cell_angle_alpha                103.768(2)
_cell_angle_beta                 99.482(2)
_cell_angle_gamma                104.612(2)
_cell_volume                     1004.22(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9286
_cell_measurement_temperature    304.00
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7135
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1107 before and 0.0459 after correction.
The Ratio of minimum to maximum transmission is 0.9569.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21021
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         2.423
_diffrn_ambient_temperature      304.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3881
_reflns_number_total             4578
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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         0.217
_refine_diff_density_min         -0.140
_refine_diff_density_rms         0.027
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4578
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.023
_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)+(0.0450P)²+0.2150P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1073
_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:
 C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C12(H12), C15(H15), C16(H16),
 C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_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 0.46859(12) 0.71010(11) 0.73046(9) 0.0644(3) Uani 1 1 d . . . . .
O2 O 0.37497(10) 0.89974(10) 0.53846(9) 0.0516(2) Uani 1 1 d . . . . .
O3 O 0.36762(9) 0.75181(9) 0.35541(8) 0.0428(2) Uani 1 1 d . . . . .
O4 O 0.88762(10) 0.80607(10) 0.38927(9) 0.0519(2) Uani 1 1 d . . . . .
C1 C 0.7388(2) 1.00732(17) 1.17392(14) 0.0652(4) Uani 1 1 d . . . . .
H1 H 0.773511 1.048648 1.262324 0.078 Uiso 1 1 calc R U . . .
C2 C 0.60238(19) 0.90897(16) 1.12566(13) 0.0601(4) Uani 1 1 d . . . . .
H2 H 0.544529 0.884143 1.181344 0.072 Uiso 1 1 calc R U . . .
C3 C 0.55061(17) 0.84667(14) 0.99457(12) 0.0510(3) Uani 1 1 d . . . . .
H3 H 0.458547 0.779068 0.962463 0.061 Uiso 1 1 calc R U . . .
C4 C 0.63529(14) 0.88436(12) 0.91012(11) 0.0427(3) Uani 1 1 d . . . . .
C5 C 0.77257(16) 0.98413(16) 0.95972(13) 0.0567(3) Uani 1 1 d . . . . .
H5 H 0.830278 1.010573 0.904490 0.068 Uiso 1 1 calc R U . . .
C6 C 0.82454(19) 1.04507(18) 1.09225(15) 0.0696(4) Uani 1 1 d . . . . .
H6 H 0.917361 1.111377 1.125460 0.083 Uiso 1 1 calc R U . . .
C7 C 0.57287(13) 0.81534(13) 0.76896(11) 0.0425(3) Uani 1 1 d . . . . .
C8 C 0.64371(13) 0.88055(13) 0.67592(11) 0.0417(3) Uani 1 1 d . . . . .
H8A H 0.636718 0.973868 0.690709 0.050 Uiso 1 1 calc R U . . .
H8B H 0.748308 0.887036 0.693417 0.050 Uiso 1 1 calc R U . . .
C9 C 0.57292(12) 0.80104(12) 0.53734(11) 0.0377(2) Uani 1 1 d . . . . .
C10 C 0.43587(12) 0.82368(12) 0.48335(11) 0.0392(2) Uani 1 1 d . . . . .
C11 C 0.42438(12) 0.66164(12) 0.28203(11) 0.0375(2) Uani 1 1 d . . . . .
C12 C 0.55234(12) 0.64197(12) 0.33171(11) 0.0391(3) Uani 1 1 d . . . . .
H12 H 0.591022 0.581935 0.280569 0.047 Uiso 1 1 calc R U . . .
C13 C 0.62947(12) 0.71309(12) 0.46315(11) 0.0365(2) Uani 1 1 d . . . . .
C14 C 0.76914(12) 0.68629(12) 0.51669(11) 0.0383(2) Uani 1 1 d . . . . .
C15 C 0.77254(14) 0.61418(14) 0.60714(13) 0.0489(3) Uani 1 1 d . . . . .
H15 H 0.686188 0.580561 0.632846 0.059 Uiso 1 1 calc R U . . .
C16 C 0.90260(16) 0.59123(16) 0.66009(14) 0.0560(3) Uani 1 1 d . . . . .
H16 H 0.903263 0.541750 0.720040 0.067 Uiso 1 1 calc R U . . .
C17 C 1.03010(15) 0.64229(15) 0.62308(14) 0.0549(3) Uani 1 1 d . . . . .
H17 H 1.117735 0.628020 0.659062 0.066 Uiso 1 1 calc R U . . .
C18 C 1.03020(13) 0.71450(14) 0.53324(13) 0.0481(3) Uani 1 1 d . . . . .
H18 H 1.117477 0.748832 0.509096 0.058 Uiso 1 1 calc R U . . .
C19 C 0.89951(12) 0.73584(12) 0.47887(11) 0.0394(2) Uani 1 1 d . . . . .
C20 C 1.02055(17) 0.87031(18) 0.35715(17) 0.0645(4) Uani 1 1 d . . . . .
H20A H 0.998126 0.918656 0.296068 0.097 Uiso 1 1 calc R U . . .
H20B H 1.063272 0.800928 0.320189 0.097 Uiso 1 1 calc R U . . .
H20C H 1.089914 0.934680 0.433533 0.097 Uiso 1 1 calc R U . . .
C21 C 0.33264(12) 0.59726(13) 0.14964(11) 0.0401(3) Uani 1 1 d . . . . .
C22 C 0.23705(15) 0.66040(15) 0.09541(13) 0.0520(3) Uani 1 1 d . . . . .
H22 H 0.226696 0.741647 0.144713 0.062 Uiso 1 1 calc R U . . .
C23 C 0.15751(17) 0.60268(17) -0.03149(14) 0.0641(4) Uani 1 1 d . . . . .
H23 H 0.094654 0.645928 -0.067276 0.077 Uiso 1 1 calc R U . . .
C24 C 0.17054(17) 0.48209(17) -0.10507(14) 0.0631(4) Uani 1 1 d . . . . .
H24 H 0.117712 0.444508 -0.190682 0.076 Uiso 1 1 calc R U . . .
C25 C 0.26183(17) 0.41702(17) -0.05194(14) 0.0607(4) Uani 1 1 d . . . . .
H25 H 0.269292 0.334430 -0.101340 0.073 Uiso 1 1 calc R U . . .
C26 C 0.34281(15) 0.47386(14) 0.07487(13) 0.0515(3) Uani 1 1 d . . . . .
H26 H 0.404322 0.429188 0.110167 0.062 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 C7 1.2121(15) . ?
O2 C10 1.2081(14) . ?
O3 C10 1.3856(14) . ?
O3 C11 1.3692(14) . ?
O4 C19 1.3685(14) . ?
O4 C20 1.4232(16) . ?
C1 H1 0.9300 . ?
C1 C2 1.371(2) . ?
C1 C6 1.373(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.3806(19) . ?
C3 H3 0.9300 . ?
C3 C4 1.3921(18) . ?
C4 C5 1.3831(19) . ?
C4 C7 1.4950(16) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.5168(17) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.4995(15) . ?
C9 C10 1.4484(16) . ?
C9 C13 1.3575(16) . ?
C11 C12 1.3424(15) . ?
C11 C21 1.4702(15) . ?
C12 H12 0.9300 . ?
C12 C13 1.4319(15) . ?
C13 C14 1.4906(15) . ?
C14 C15 1.3847(17) . ?
C14 C19 1.3955(16) . ?
C15 H15 0.9300 . ?
C15 C16 1.3879(18) . ?
C16 H16 0.9300 . ?
C16 C17 1.371(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.379(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.3897(16) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.3930(17) . ?
C21 C26 1.3897(18) . ?
C22 H22 0.9300 . ?
C22 C23 1.3827(19) . ?
C23 H23 0.9300 . ?
C23 C24 1.372(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.374(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.3853(18) . ?
C26 H26 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
C11 O3 C10 122.37(9) . . ?
C19 O4 C20 117.47(10) . . ?
C2 C1 H1 119.9 . . ?
C2 C1 C6 120.26(14) . . ?
C6 C1 H1 119.9 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.15(14) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.45(14) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C7 118.26(12) . . ?
C5 C4 C3 118.96(12) . . ?
C5 C4 C7 122.78(12) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.12(14) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 120.06(15) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
O1 C7 C4 120.64(11) . . ?
O1 C7 C8 121.18(11) . . ?
C4 C7 C8 118.18(10) . . ?
C7 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 C7 113.23(10) . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C10 C9 C8 115.59(10) . . ?
C13 C9 C8 124.31(10) . . ?
C13 C9 C10 120.10(10) . . ?
O2 C10 O3 116.39(10) . . ?
O2 C10 C9 126.56(11) . . ?
O3 C10 C9 117.05(10) . . ?
O3 C11 C21 112.61(9) . . ?
C12 C11 O3 120.53(10) . . ?
C12 C11 C21 126.85(11) . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.24(10) . . ?
C13 C12 H12 119.9 . . ?
C9 C13 C12 119.69(10) . . ?
C9 C13 C14 121.24(10) . . ?
C12 C13 C14 119.05(10) . . ?
C15 C14 C13 120.47(10) . . ?
C15 C14 C19 118.78(11) . . ?
C19 C14 C13 120.74(10) . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.13(12) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.29(13) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 120.91(12) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.81(12) . . ?
C19 C18 H18 120.1 . . ?
O4 C19 C14 115.46(10) . . ?
O4 C19 C18 124.47(11) . . ?
C18 C19 C14 120.07(11) . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C11 120.82(11) . . ?
C26 C21 C11 120.49(11) . . ?
C26 C21 C22 118.67(11) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.23(13) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.54(13) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.84(13) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.31(14) . . ?
C26 C25 H25 119.8 . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.38(12) . . ?
C25 C26 H26 119.8 . . ?

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 C7 C8 C9 -0.71(18) . . . . ?
O3 C11 C12 C13 1.31(17) . . . . ?
O3 C11 C21 C22 22.77(16) . . . . ?
O3 C11 C21 C26 -159.03(11) . . . . ?
C1 C2 C3 C4 -0.9(2) . . . . ?
C2 C1 C6 C5 0.5(3) . . . . ?
C2 C3 C4 C5 0.6(2) . . . . ?
C2 C3 C4 C7 -178.99(12) . . . . ?
C3 C4 C5 C6 0.2(2) . . . . ?
C3 C4 C7 O1 -15.72(18) . . . . ?
C3 C4 C7 C8 164.35(11) . . . . ?
C4 C5 C6 C1 -0.7(2) . . . . ?
C4 C7 C8 C9 179.22(10) . . . . ?
C5 C4 C7 O1 164.69(14) . . . . ?
C5 C4 C7 C8 -15.25(18) . . . . ?
C6 C1 C2 C3 0.4(2) . . . . ?
C7 C4 C5 C6 179.78(13) . . . . ?
C7 C8 C9 C10 80.17(13) . . . . ?
C7 C8 C9 C13 -100.19(13) . . . . ?
C8 C9 C10 O2 0.37(18) . . . . ?
C8 C9 C10 O3 179.96(9) . . . . ?
C8 C9 C13 C12 179.82(10) . . . . ?
C8 C9 C13 C14 1.26(17) . . . . ?
C9 C13 C14 C15 68.76(16) . . . . ?
C9 C13 C14 C19 -109.82(13) . . . . ?
C10 O3 C11 C12 -1.60(16) . . . . ?
C10 O3 C11 C21 179.75(10) . . . . ?
C10 C9 C13 C12 -0.55(16) . . . . ?
C10 C9 C13 C14 -179.12(10) . . . . ?
C11 O3 C10 O2 -179.60(10) . . . . ?
C11 O3 C10 C9 0.77(15) . . . . ?
C11 C12 C13 C9 -0.25(17) . . . . ?
C11 C12 C13 C14 178.35(10) . . . . ?
C11 C21 C22 C23 176.44(13) . . . . ?
C11 C21 C26 C25 -176.74(13) . . . . ?
C12 C11 C21 C22 -155.78(13) . . . . ?
C12 C11 C21 C26 22.42(19) . . . . ?
C12 C13 C14 C15 -109.81(13) . . . . ?
C12 C13 C14 C19 71.60(15) . . . . ?
C13 C9 C10 O2 -179.28(12) . . . . ?
C13 C9 C10 O3 0.30(16) . . . . ?
C13 C14 C15 C16 -178.48(12) . . . . ?
C13 C14 C19 O4 -1.37(16) . . . . ?
C13 C14 C19 C18 177.58(11) . . . . ?
C14 C15 C16 C17 0.7(2) . . . . ?
C15 C14 C19 O4 -179.98(11) . . . . ?
C15 C14 C19 C18 -1.03(18) . . . . ?
C15 C16 C17 C18 -0.7(2) . . . . ?
C16 C17 C18 C19 -0.2(2) . . . . ?
C17 C18 C19 O4 179.91(12) . . . . ?
C17 C18 C19 C14 1.06(19) . . . . ?
C19 C14 C15 C16 0.1(2) . . . . ?
C20 O4 C19 C14 173.93(12) . . . . ?
C20 O4 C19 C18 -4.97(18) . . . . ?
C21 C11 C12 C13 179.76(11) . . . . ?
C21 C22 C23 C24 0.6(2) . . . . ?
C22 C21 C26 C25 1.5(2) . . . . ?
C22 C23 C24 C25 0.9(3) . . . . ?
C23 C24 C25 C26 -1.2(3) . . . . ?
C24 C25 C26 C21 0.0(2) . . . . ?
C26 C21 C22 C23 -1.8(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_060101_0m
_database_code_depnum_ccdc_archive 'CCDC 2117411'
loop_
_audit_author_name
_audit_author_address
'Yu jinhang'
;ZheJiang Normal University
China
;
_audit_update_record             
;
2021-10-23 deposited with the CCDC.	2022-12-30 downloaded from the CCDC.
;
_audit_creation_date             2021-10-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H18 O3'
_chemical_formula_sum            'C25 H18 O3'
_chemical_formula_weight         366.39
_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                   9.8356(9)
_cell_length_b                   9.8517(9)
_cell_length_c                   11.1746(11)
_cell_angle_alpha                63.911(3)
_cell_angle_beta                 75.454(3)
_cell_angle_gamma                86.025(3)
_cell_volume                     940.24(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6573
_cell_measurement_temperature    160.0
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6979
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0689 before and 0.0527 after correction.
The Ratio of minimum to maximum transmission is 0.9360.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_colour_lustre     .
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19071
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         2.340
_diffrn_ambient_temperature      160.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13518
_reflns_number_total             19071
_reflns_special_details          
;
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.172
_refine_diff_density_min         -0.149
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         19071
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0552
_refine_ls_restrained_S_all      1.045
_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)+(0.0684P)²+0.1586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1652
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.697(4)
 0.303(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
;
_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
O1 O 0.56124(14) 0.19555(17) 0.70836(13) 0.0516(4) Uani 1 1 d . . . . .
O2 O 0.35573(17) 0.2992(2) 0.71891(17) 0.0719(5) Uani 1 1 d . . . . .
O3 O 0.26836(18) 0.17158(18) 0.45642(19) 0.0701(5) Uani 1 1 d . . . . .
C1 C 0.9635(3) -0.0750(3) 0.8864(2) 0.0634(6) Uani 1 1 d . . . . .
H1 H 1.027944 -0.124843 0.940948 0.076 Uiso 1 1 calc R U . . .
C2 C 1.0110(2) 0.0045(3) 0.7467(2) 0.0576(6) Uani 1 1 d . . . . .
H2 H 1.108445 0.009575 0.704632 0.069 Uiso 1 1 calc R U . . .
C3 C 0.9177(2) 0.0774(2) 0.6667(2) 0.0518(5) Uani 1 1 d . . . . .
H3 H 0.951594 0.131876 0.569867 0.062 Uiso 1 1 calc R U . . .
C4 C 0.7752(2) 0.0716(2) 0.7266(2) 0.0463(5) Uani 1 1 d . . . . .
C5 C 0.7280(3) -0.0092(3) 0.8684(2) 0.0610(6) Uani 1 1 d . . . . .
H5 H 0.630699 -0.013978 0.911119 0.073 Uiso 1 1 calc R U . . .
C6 C 0.8218(3) -0.0827(3) 0.9477(2) 0.0687(7) Uani 1 1 d . . . . .
H6 H 0.788694 -0.138470 1.044482 0.082 Uiso 1 1 calc R U . . .
C7 C 0.6765(2) 0.1489(2) 0.6407(2) 0.0451(5) Uani 1 1 d . . . . .
C8 C 0.6896(2) 0.1747(2) 0.5107(2) 0.0482(5) Uani 1 1 d . . . . .
H8 H 0.767970 0.138019 0.465809 0.058 Uiso 1 1 calc R U . . .
C9 C 0.5874(2) 0.2571(2) 0.4375(2) 0.0454(5) Uani 1 1 d . . . . .
C10 C 0.4754(2) 0.3092(2) 0.5022(2) 0.0464(5) Uani 1 1 d . . . . .
C11 C 0.4558(2) 0.2712(2) 0.6458(2) 0.0500(5) Uani 1 1 d . . . . .
C12 C 0.3611(2) 0.3988(2) 0.4377(2) 0.0522(5) Uani 1 1 d . . . . .
H12A H 0.405423 0.482409 0.347744 0.063 Uiso 1 1 calc R U . . .
H12B H 0.306651 0.444447 0.497003 0.063 Uiso 1 1 calc R U . . .
C13 C 0.2610(2) 0.3072(2) 0.4159(2) 0.0466(5) Uani 1 1 d . . . . .
C14 C 0.1532(2) 0.3909(2) 0.3400(2) 0.0453(5) Uani 1 1 d . . . . .
C15 C 0.1091(2) 0.5306(3) 0.3322(2) 0.0583(6) Uani 1 1 d . . . . .
H15 H 0.149794 0.577891 0.373774 0.070 Uiso 1 1 calc R U . . .
C16 C 0.0059(3) 0.6015(3) 0.2639(3) 0.0705(7) Uani 1 1 d . . . . .
H16 H -0.025564 0.696288 0.260280 0.085 Uiso 1 1 calc R U . . .
C17 C -0.0505(3) 0.5344(3) 0.2017(3) 0.0683(7) Uani 1 1 d . . . . .
H17 H -0.120443 0.583578 0.153977 0.082 Uiso 1 1 calc R U . . .
C18 C -0.0070(3) 0.3971(3) 0.2077(3) 0.0663(7) Uani 1 1 d . . . . .
H18 H -0.046391 0.351515 0.164004 0.080 Uiso 1 1 calc R U . . .
C19 C 0.0944(2) 0.3246(3) 0.2774(2) 0.0563(6) Uani 1 1 d . . . . .
H19 H 0.123728 0.228816 0.282273 0.068 Uiso 1 1 calc R U . . .
C20 C 0.6085(2) 0.2750(3) 0.2946(2) 0.0481(5) Uani 1 1 d . . . . .
C21 C 0.6235(2) 0.4156(3) 0.1821(2) 0.0627(6) Uani 1 1 d . . . . .
H21 H 0.617002 0.505177 0.194876 0.075 Uiso 1 1 calc R U . . .
C22 C 0.6482(3) 0.4248(4) 0.0509(3) 0.0776(8) Uani 1 1 d . . . . .
H22 H 0.659776 0.521111 -0.026232 0.093 Uiso 1 1 calc R U . . .
C23 C 0.6559(3) 0.2959(4) 0.0318(3) 0.0817(9) Uani 1 1 d . . . . .
H23 H 0.671758 0.303378 -0.058343 0.098 Uiso 1 1 calc R U . . .
C24 C 0.6406(3) 0.1556(4) 0.1429(3) 0.0733(7) Uani 1 1 d . . . . .
H24 H 0.645768 0.066381 0.129628 0.088 Uiso 1 1 calc R U . . .
C25 C 0.6179(2) 0.1455(3) 0.2738(2) 0.0580(6) Uani 1 1 d . . . . .
H25 H 0.608614 0.048939 0.350378 0.070 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 C7 1.368(2) . ?
O1 C11 1.386(2) . ?
O2 C11 1.212(2) . ?
O3 C13 1.211(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.370(3) . ?
C1 C6 1.381(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(3) . ?
C4 C5 1.390(3) . ?
C4 C7 1.472(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.333(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.433(3) . ?
C9 C10 1.359(3) . ?
C9 C20 1.489(3) . ?
C10 C11 1.442(3) . ?
C10 C12 1.507(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.510(3) . ?
C13 C14 1.497(3) . ?
C14 C15 1.385(3) . ?
C14 C19 1.381(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.371(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.368(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(3) . ?
C20 C25 1.386(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.386(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.371(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(3) . ?
C25 H25 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 O1 C11 122.07(15) . . ?
C2 C1 H1 120.0 . . ?
C2 C1 C6 119.9(2) . . ?
C6 C1 H1 120.0 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(2) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.5(2) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 118.74(18) . . ?
C3 C4 C7 120.22(18) . . ?
C5 C4 C7 121.03(19) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 120.1(2) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
O1 C7 C4 112.84(16) . . ?
C8 C7 O1 120.12(17) . . ?
C8 C7 C4 127.03(18) . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.00(19) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 C20 116.95(17) . . ?
C10 C9 C8 119.31(18) . . ?
C10 C9 C20 123.69(17) . . ?
C9 C10 C11 119.51(17) . . ?
C9 C10 C12 125.06(18) . . ?
C11 C10 C12 115.33(18) . . ?
O1 C11 C10 117.66(17) . . ?
O2 C11 O1 115.64(19) . . ?
O2 C11 C10 126.69(19) . . ?
C10 C12 H12A 108.7 . . ?
C10 C12 H12B 108.7 . . ?
C10 C12 C13 114.27(18) . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
O3 C13 C12 121.58(18) . . ?
O3 C13 C14 121.00(19) . . ?
C14 C13 C12 117.41(17) . . ?
C15 C14 C13 122.45(19) . . ?
C19 C14 C13 118.39(19) . . ?
C19 C14 C15 119.16(19) . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(2) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.5(2) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(2) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 C18 120.3(2) . . ?
C14 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C9 122.5(2) . . ?
C25 C20 C9 118.22(19) . . ?
C25 C20 C21 119.3(2) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.3(3) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.6(3) . . ?
C25 C24 H24 120.2 . . ?
C20 C25 H25 119.7 . . ?
C24 C25 C20 120.7(2) . . ?
C24 C25 H25 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C7 C8 C9 2.7(3) . . . . ?
O3 C13 C14 C15 157.9(2) . . . . ?
O3 C13 C14 C19 -21.2(3) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C2 C1 C6 C5 -0.5(4) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C2 C3 C4 C7 -179.7(2) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C3 C4 C7 O1 -150.7(2) . . . . ?
C3 C4 C7 C8 29.5(3) . . . . ?
C4 C5 C6 C1 0.6(4) . . . . ?
C4 C7 C8 C9 -177.5(2) . . . . ?
C5 C4 C7 O1 29.7(3) . . . . ?
C5 C4 C7 C8 -150.0(2) . . . . ?
C6 C1 C2 C3 0.1(4) . . . . ?
C7 O1 C11 O2 176.14(19) . . . . ?
C7 O1 C11 C10 -4.1(3) . . . . ?
C7 C4 C5 C6 179.3(2) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C7 C8 C9 C20 -177.7(2) . . . . ?
C8 C9 C10 C11 -4.6(3) . . . . ?
C8 C9 C10 C12 179.2(2) . . . . ?
C8 C9 C20 C21 -121.1(2) . . . . ?
C8 C9 C20 C25 56.8(3) . . . . ?
C9 C10 C11 O1 6.6(3) . . . . ?
C9 C10 C11 O2 -173.7(2) . . . . ?
C9 C10 C12 C13 72.6(3) . . . . ?
C9 C20 C21 C22 177.6(2) . . . . ?
C9 C20 C25 C24 -178.5(2) . . . . ?
C10 C9 C20 C21 61.5(3) . . . . ?
C10 C9 C20 C25 -120.7(2) . . . . ?
C10 C12 C13 O3 4.8(3) . . . . ?
C10 C12 C13 C14 -174.23(17) . . . . ?
C11 O1 C7 C4 179.73(18) . . . . ?
C11 O1 C7 C8 -0.5(3) . . . . ?
C11 C10 C12 C13 -103.7(2) . . . . ?
C12 C10 C11 O1 -176.82(18) . . . . ?
C12 C10 C11 O2 2.9(3) . . . . ?
C12 C13 C14 C15 -23.1(3) . . . . ?
C12 C13 C14 C19 157.9(2) . . . . ?
C13 C14 C15 C16 -178.2(2) . . . . ?
C13 C14 C19 C18 179.2(2) . . . . ?
C14 C15 C16 C17 -1.3(4) . . . . ?
C15 C14 C19 C18 0.1(3) . . . . ?
C15 C16 C17 C18 0.7(4) . . . . ?
C16 C17 C18 C19 0.2(4) . . . . ?
C17 C18 C19 C14 -0.7(4) . . . . ?
C19 C14 C15 C16 0.9(3) . . . . ?
C20 C9 C10 C11 172.8(2) . . . . ?
C20 C9 C10 C12 -3.3(3) . . . . ?
C20 C21 C22 C23 0.9(4) . . . . ?
C21 C20 C25 C24 -0.6(3) . . . . ?
C21 C22 C23 C24 -0.7(4) . . . . ?
C22 C23 C24 C25 -0.2(4) . . . . ?
C23 C24 C25 C20 0.8(4) . . . . ?
C25 C20 C21 C22 -0.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.697(4)
2 0.303(4)

####################################################################### 
# 
# 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_2021060102_0m_
_database_code_depnum_ccdc_archive 'CCDC 2111140'
loop_
_audit_author_name
_audit_author_address
'Yu jinhang'
;ZheJiang Normal University
China
;
_audit_update_record             
;
2021-09-21 deposited with the CCDC.	2022-12-30 downloaded from the CCDC.
;
_audit_creation_date             2021-09-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H25 N O4 S'
_chemical_formula_sum            'C32 H25 N O4 S'
_chemical_formula_weight         519.59
_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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.3788(8)
_cell_length_b                   21.0408(11)
_cell_length_c                   10.8677(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.544(2)
_cell_angle_gamma                90
_cell_volume                     2713.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6573
_cell_measurement_temperature    160.15
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7020
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1079 before and 0.0519 after correction.
The Ratio of minimum to maximum transmission is 0.9415.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25686
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.407
_diffrn_ambient_temperature      160.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4104
_reflns_number_total             6192
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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         0.173
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         6192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      1.026
_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)+(0.0551P)²+0.7695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1401
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00M(H00M), C25(H25)
2.b Aromatic/amide H refined with riding coordinates:
 C00W(H00W), C011(H011), C013(H013), C014(H014), C015(H015), C016(H016),
 C017(H017), C01A(H01A), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J),
 C01N(H01N), C01P(H01P), C01Q(H01Q), C01T(H01T), C01V(H01V), C01X(H01X),
 C020(H020), C021(H021)
2.c Idealised Me refined as rotating group:
 C024(H02A,H02B,H02C)
;
_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
S1 S 0.71906(5) -0.02823(2) 0.79421(5) 0.05353(16) Uani 1 1 d . . . . .
O003 O 0.78626(12) -0.03621(6) 0.55083(13) 0.0507(3) Uani 1 1 d . . . . .
O005 O 0.80318(14) -0.26057(8) 0.39210(14) 0.0687(4) Uani 1 1 d . . . . .
O008 O 0.82443(14) -0.02561(8) 0.89197(15) 0.0720(5) Uani 1 1 d . . . . .
O009 O 0.68048(16) 0.02740(7) 0.71960(16) 0.0747(5) Uani 1 1 d . . . . .
N1 N 0.72211(14) -0.09062(7) 0.70433(16) 0.0506(4) Uani 1 1 d . . . . .
C00F C 0.82964(18) -0.25382(9) 0.50871(19) 0.0504(5) Uani 1 1 d . . . . .
C00J C 0.74905(16) -0.08814(9) 0.59988(18) 0.0458(4) Uani 1 1 d . . . . .
C00M C 0.64883(17) -0.19089(9) 0.48835(19) 0.0509(5) Uani 1 1 d . . . . .
H00M H 0.627650 -0.209248 0.399815 0.061 Uiso 1 1 calc R U . . .
C00N C 0.92750(17) -0.28812(9) 0.5916(2) 0.0500(5) Uani 1 1 d . . . . .
C00R C 0.85909(16) -0.00469(10) 0.37520(19) 0.0522(5) Uani 1 1 d . . . . .
C00T C 0.74380(17) -0.14222(9) 0.51154(18) 0.0486(5) Uani 1 1 d . . . . .
C00V C 0.61440(18) -0.05365(9) 0.8633(2) 0.0511(5) Uani 1 1 d . . . . .
C00W C 0.88069(18) 0.05523(11) 0.4287(2) 0.0596(5) Uani 1 1 d . . . . .
H00W H 0.863945 0.064538 0.506781 0.071 Uiso 1 1 calc R U . . .
C010 C 0.81141(17) -0.05468(10) 0.43656(18) 0.0504(5) Uani 1 1 d . . . . .
C011 C 0.78859(18) -0.11548(10) 0.41090(19) 0.0542(5) Uani 1 1 d . . . . .
H011 H 0.799301 -0.138062 0.339585 0.065 Uiso 1 1 calc R U . . .
C013 C 0.5447(2) -0.21552(12) 0.6499(2) 0.0694(6) Uani 1 1 d . . . . .
H013 H 0.605540 -0.241825 0.694964 0.083 Uiso 1 1 calc R U . . .
C014 C 0.9693(2) -0.33986(11) 0.5394(2) 0.0689(6) Uani 1 1 d . . . . .
H014 H 0.932433 -0.353219 0.454260 0.083 Uiso 1 1 calc R U . . .
C015 C 0.6422(2) -0.09494(12) 0.9656(2) 0.0711(7) Uani 1 1 d . . . . .
H015 H 0.717977 -0.108414 1.000881 0.085 Uiso 1 1 calc R U . . .
C016 C 0.5052(2) -0.03331(12) 0.8144(2) 0.0693(6) Uani 1 1 d . . . . .
H016 H 0.486195 -0.004124 0.744828 0.083 Uiso 1 1 calc R U . . .
C017 C 0.9802(2) -0.27001(12) 0.7164(2) 0.0712(7) Uani 1 1 d . . . . .
H017 H 0.950567 -0.235911 0.754139 0.085 Uiso 1 1 calc R U . . .
C01A C 0.9265(2) 0.10158(12) 0.3689(3) 0.0720(7) Uani 1 1 d . . . . .
H01A H 0.940140 0.142933 0.405064 0.086 Uiso 1 1 calc R U . . .
C01G C 0.9330(2) 0.02834(15) 0.2042(3) 0.0823(8) Uani 1 1 d . . . . .
H01G H 0.951958 0.019030 0.127384 0.099 Uiso 1 1 calc R U . . .
C01H C 0.8862(2) -0.01798(12) 0.2620(2) 0.0690(6) Uani 1 1 d . . . . .
H01H H 0.872350 -0.059097 0.224697 0.083 Uiso 1 1 calc R U . . .
C01I C 0.9525(2) 0.08782(15) 0.2567(3) 0.0802(8) Uani 1 1 d . . . . .
H01I H 0.984045 0.119744 0.215662 0.096 Uiso 1 1 calc R U . . .
C01J C 0.4504(2) -0.20978(13) 0.6940(3) 0.0808(8) Uani 1 1 d . . . . .
H01J H 0.446186 -0.232796 0.767728 0.097 Uiso 1 1 calc R U . . .
C01K C 0.4476(2) -0.09764(13) 0.9670(3) 0.0761(7) Uani 1 1 d . . . . .
C01N C 0.4230(2) -0.05560(14) 0.8671(3) 0.0786(7) Uani 1 1 d . . . . .
H01N H 0.347630 -0.041306 0.832893 0.094 Uiso 1 1 calc R U . . .
C01P C 0.5587(3) -0.11657(13) 1.0164(3) 0.0841(8) Uani 1 1 d . . . . .
H01P H 0.577913 -0.145143 1.086986 0.101 Uiso 1 1 calc R U . . .
C01Q C 0.4645(2) -0.14392(15) 0.4814(3) 0.0868(9) Uani 1 1 d . . . . .
H01Q H 0.467908 -0.121034 0.407301 0.104 Uiso 1 1 calc R U . . .
C25 C 0.76358(16) -0.21008(9) 0.56765(18) 0.0473(4) Uani 1 1 d . . . . .
H25 H 0.774952 -0.214437 0.662122 0.057 Uiso 1 1 calc R U . . .
C01T C 0.3641(2) -0.17114(16) 0.6316(3) 0.0890(9) Uani 1 1 d . . . . .
H01T H 0.298451 -0.167876 0.660043 0.107 Uiso 1 1 calc R U . . .
C26 C 0.55133(17) -0.18375(10) 0.5422(2) 0.0524(5) Uani 1 1 d . . . . .
C01V C 1.0630(3) -0.37154(14) 0.6098(3) 0.0954(10) Uani 1 1 d . . . . .
H01V H 1.090672 -0.407057 0.574077 0.114 Uiso 1 1 calc R U . . .
C01X C 1.0760(3) -0.30151(17) 0.7865(3) 0.1076(11) Uani 1 1 d . . . . .
H01X H 1.113505 -0.288570 0.871727 0.129 Uiso 1 1 calc R U . . .
C020 C 0.3725(2) -0.13711(19) 0.5278(3) 0.1066(11) Uani 1 1 d . . . . .
H020 H 0.314119 -0.108347 0.486946 0.128 Uiso 1 1 calc R U . . .
C021 C 1.1166(3) -0.35203(17) 0.7315(4) 0.1111(12) Uani 1 1 d . . . . .
H021 H 1.182879 -0.373449 0.779176 0.133 Uiso 1 1 calc R U . . .
C024 C 0.3565(3) -0.12385(16) 1.0206(4) 0.1149(12) Uani 1 1 d . . . . .
H02A H 0.289617 -0.096612 0.994097 0.172 Uiso 1 1 calc R U . . .
H02B H 0.383979 -0.124917 1.114510 0.172 Uiso 1 1 calc R U . . .
H02C H 0.336792 -0.166993 0.987879 0.172 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
S1 O008 1.4297(17) . ?
S1 O009 1.4265(16) . ?
S1 N1 1.6432(16) . ?
S1 C00V 1.755(2) . ?
O003 C00J 1.353(2) . ?
O003 C010 1.418(2) . ?
O005 C00F 1.223(2) . ?
N1 C00J 1.272(2) . ?
C00F C00N 1.476(3) . ?
C00F C25 1.491(3) . ?
C00J C00T 1.478(3) . ?
C00M H00M 1.0000 . ?
C00M C00T 1.525(3) . ?
C00M C25 1.492(3) . ?
C00M C26 1.491(3) . ?
C00N C014 1.394(3) . ?
C00N C017 1.381(3) . ?
C00R C00W 1.382(3) . ?
C00R C010 1.457(3) . ?
C00R C01H 1.393(3) . ?
C00T C011 1.472(3) . ?
C00T C25 1.544(3) . ?
C00V C015 1.375(3) . ?
C00V C016 1.372(3) . ?
C00W H00W 0.9500 . ?
C00W C01A 1.380(3) . ?
C010 C011 1.323(3) . ?
C011 H011 0.9500 . ?
C013 H013 0.9500 . ?
C013 C01J 1.388(3) . ?
C013 C26 1.370(3) . ?
C014 H014 0.9500 . ?
C014 C01V 1.368(4) . ?
C015 H015 0.9500 . ?
C015 C01P 1.380(3) . ?
C016 H016 0.9500 . ?
C016 C01N 1.384(3) . ?
C017 H017 0.9500 . ?
C017 C01X 1.382(3) . ?
C01A H01A 0.9500 . ?
C01A C01I 1.377(4) . ?
C01G H01G 0.9500 . ?
C01G C01H 1.373(3) . ?
C01G C01I 1.368(4) . ?
C01H H01H 0.9500 . ?
C01I H01I 0.9500 . ?
C01J H01J 0.9500 . ?
C01J C01T 1.361(4) . ?
C01K C01N 1.366(4) . ?
C01K C01P 1.385(4) . ?
C01K C024 1.513(4) . ?
C01N H01N 0.9500 . ?
C01P H01P 0.9500 . ?
C01Q H01Q 0.9500 . ?
C01Q C26 1.375(3) . ?
C01Q C020 1.377(4) . ?
C25 H25 1.0000 . ?
C01T H01T 0.9500 . ?
C01T C020 1.365(4) . ?
C01V H01V 0.9500 . ?
C01V C021 1.363(4) . ?
C01X H01X 0.9500 . ?
C01X C021 1.383(4) . ?
C020 H020 0.9500 . ?
C021 H021 0.9500 . ?
C024 H02A 0.9800 . ?
C024 H02B 0.9800 . ?
C024 H02C 0.9800 . ?

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
O008 S1 N1 107.58(9) . . ?
O008 S1 C00V 108.80(10) . . ?
O009 S1 O008 118.54(11) . . ?
O009 S1 N1 112.22(9) . . ?
O009 S1 C00V 108.95(10) . . ?
N1 S1 C00V 98.94(9) . . ?
C00J O003 C010 107.94(15) . . ?
C00J N1 S1 123.64(14) . . ?
O005 C00F C00N 120.44(18) . . ?
O005 C00F C25 119.91(19) . . ?
C00N C00F C25 119.65(17) . . ?
O003 C00J C00T 108.83(16) . . ?
N1 C00J O003 126.15(17) . . ?
N1 C00J C00T 125.01(18) . . ?
C00T C00M H00M 113.4 . . ?
C25 C00M H00M 113.4 . . ?
C25 C00M C00T 61.57(13) . . ?
C26 C00M H00M 113.4 . . ?
C26 C00M C00T 122.64(17) . . ?
C26 C00M C25 122.97(17) . . ?
C014 C00N C00F 118.0(2) . . ?
C017 C00N C00F 122.72(18) . . ?
C017 C00N C014 119.3(2) . . ?
C00W C00R C010 121.42(19) . . ?
C00W C00R C01H 119.2(2) . . ?
C01H C00R C010 119.4(2) . . ?
C00J C00T C00M 120.90(17) . . ?
C00J C00T C25 118.85(16) . . ?
C00M C00T C25 58.17(12) . . ?
C011 C00T C00J 103.42(17) . . ?
C011 C00T C00M 124.74(17) . . ?
C011 C00T C25 126.58(17) . . ?
C015 C00V S1 119.54(17) . . ?
C016 C00V S1 120.31(18) . . ?
C016 C00V C015 120.1(2) . . ?
C00R C00W H00W 119.9 . . ?
C01A C00W C00R 120.2(2) . . ?
C01A C00W H00W 119.9 . . ?
O003 C010 C00R 114.92(18) . . ?
C011 C010 O003 111.28(17) . . ?
C011 C010 C00R 133.77(19) . . ?
C00T C011 H011 125.8 . . ?
C010 C011 C00T 108.43(17) . . ?
C010 C011 H011 125.8 . . ?
C01J C013 H013 119.6 . . ?
C26 C013 H013 119.6 . . ?
C26 C013 C01J 120.9(2) . . ?
C00N C014 H014 119.8 . . ?
C01V C014 C00N 120.4(2) . . ?
C01V C014 H014 119.8 . . ?
C00V C015 H015 120.4 . . ?
C00V C015 C01P 119.2(2) . . ?
C01P C015 H015 120.4 . . ?
C00V C016 H016 120.2 . . ?
C00V C016 C01N 119.5(2) . . ?
C01N C016 H016 120.2 . . ?
C00N C017 H017 120.0 . . ?
C00N C017 C01X 120.0(2) . . ?
C01X C017 H017 120.0 . . ?
C00W C01A H01A 120.0 . . ?
C01I C01A C00W 119.9(3) . . ?
C01I C01A H01A 120.0 . . ?
C01H C01G H01G 119.8 . . ?
C01I C01G H01G 119.8 . . ?
C01I C01G C01H 120.4(2) . . ?
C00R C01H H01H 120.0 . . ?
C01G C01H C00R 120.0(2) . . ?
C01G C01H H01H 120.0 . . ?
C01A C01I H01I 119.9 . . ?
C01G C01I C01A 120.3(2) . . ?
C01G C01I H01I 119.9 . . ?
C013 C01J H01J 120.0 . . ?
C01T C01J C013 119.9(3) . . ?
C01T C01J H01J 120.0 . . ?
C01N C01K C01P 117.8(2) . . ?
C01N C01K C024 121.4(3) . . ?
C01P C01K C024 120.8(3) . . ?
C016 C01N H01N 119.2 . . ?
C01K C01N C016 121.7(2) . . ?
C01K C01N H01N 119.2 . . ?
C015 C01P C01K 121.6(3) . . ?
C015 C01P H01P 119.2 . . ?
C01K C01P H01P 119.2 . . ?
C26 C01Q H01Q 119.9 . . ?
C26 C01Q C020 120.2(3) . . ?
C020 C01Q H01Q 119.9 . . ?
C00F C25 C00M 117.85(17) . . ?
C00F C25 C00T 116.46(16) . . ?
C00F C25 H25 116.8 . . ?
C00M C25 C00T 60.26(13) . . ?
C00M C25 H25 116.8 . . ?
C00T C25 H25 116.8 . . ?
C01J C01T H01T 120.3 . . ?
C01J C01T C020 119.4(3) . . ?
C020 C01T H01T 120.3 . . ?
C013 C26 C00M 122.53(19) . . ?
C013 C26 C01Q 118.6(2) . . ?
C01Q C26 C00M 118.8(2) . . ?
C014 C01V H01V 120.1 . . ?
C021 C01V C014 119.8(3) . . ?
C021 C01V H01V 120.1 . . ?
C017 C01X H01X 120.3 . . ?
C017 C01X C021 119.4(3) . . ?
C021 C01X H01X 120.3 . . ?
C01Q C020 H020 119.6 . . ?
C01T C020 C01Q 120.9(3) . . ?
C01T C020 H020 119.6 . . ?
C01V C021 C01X 121.0(3) . . ?
C01V C021 H021 119.5 . . ?
C01X C021 H021 119.5 . . ?
C01K C024 H02A 109.5 . . ?
C01K C024 H02B 109.5 . . ?
C01K C024 H02C 109.5 . . ?
H02A C024 H02B 109.5 . . ?
H02A C024 H02C 109.5 . . ?
H02B C024 H02C 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
S1 N1 C00J O003 4.8(3) . . . . ?
S1 N1 C00J C00T -174.76(15) . . . . ?
S1 C00V C015 C01P -177.6(2) . . . . ?
S1 C00V C016 C01N 177.70(19) . . . . ?
O003 C00J C00T C00M -142.52(18) . . . . ?
O003 C00J C00T C011 3.1(2) . . . . ?
O003 C00J C00T C25 149.32(17) . . . . ?
O003 C010 C011 C00T 0.4(2) . . . . ?
O005 C00F C00N C014 -16.8(3) . . . . ?
O005 C00F C00N C017 161.5(2) . . . . ?
O005 C00F C25 C00M 17.8(3) . . . . ?
O005 C00F C25 C00T -50.9(3) . . . . ?
O008 S1 N1 C00J -95.69(19) . . . . ?
O008 S1 C00V C015 -31.7(2) . . . . ?
O008 S1 C00V C016 149.30(18) . . . . ?
O009 S1 N1 C00J 36.4(2) . . . . ?
O009 S1 C00V C015 -162.30(18) . . . . ?
O009 S1 C00V C016 18.7(2) . . . . ?
N1 S1 C00V C015 80.39(19) . . . . ?
N1 S1 C00V C016 -98.59(19) . . . . ?
N1 C00J C00T C00M 37.1(3) . . . . ?
N1 C00J C00T C011 -177.24(19) . . . . ?
N1 C00J C00T C25 -31.0(3) . . . . ?
C00F C00N C014 C01V 176.9(2) . . . . ?
C00F C00N C017 C01X -175.8(3) . . . . ?
C00J O003 C010 C00R -176.59(16) . . . . ?
C00J O003 C010 C011 1.6(2) . . . . ?
C00J C00T C011 C010 -2.1(2) . . . . ?
C00J C00T C25 C00F -141.17(19) . . . . ?
C00J C00T C25 C00M 110.4(2) . . . . ?
C00M C00T C011 C010 141.78(19) . . . . ?
C00M C00T C25 C00F 108.45(19) . . . . ?
C00N C00F C25 C00M -162.96(18) . . . . ?
C00N C00F C25 C00T 128.36(19) . . . . ?
C00N C014 C01V C021 -0.7(5) . . . . ?
C00N C017 C01X C021 -1.5(5) . . . . ?
C00R C00W C01A C01I -1.0(4) . . . . ?
C00R C010 C011 C00T 178.2(2) . . . . ?
C00T C00M C25 C00F -106.18(19) . . . . ?
C00T C00M C26 C013 -100.3(3) . . . . ?
C00T C00M C26 C01Q 79.9(3) . . . . ?
C00V S1 N1 C00J 151.23(18) . . . . ?
C00V C015 C01P C01K -0.1(4) . . . . ?
C00V C016 C01N C01K -0.1(4) . . . . ?
C00W C00R C010 O003 2.0(3) . . . . ?
C00W C00R C010 C011 -175.7(2) . . . . ?
C00W C00R C01H C01G -0.5(4) . . . . ?
C00W C01A C01I C01G 0.0(4) . . . . ?
C010 O003 C00J N1 177.40(19) . . . . ?
C010 O003 C00J C00T -3.0(2) . . . . ?
C010 C00R C00W C01A 179.6(2) . . . . ?
C010 C00R C01H C01G -178.9(2) . . . . ?
C011 C00T C25 C00F -3.5(3) . . . . ?
C011 C00T C25 C00M -112.0(2) . . . . ?
C013 C01J C01T C020 -1.6(5) . . . . ?
C014 C00N C017 C01X 2.6(4) . . . . ?
C014 C01V C021 C01X 1.7(6) . . . . ?
C015 C00V C016 C01N -1.3(4) . . . . ?
C016 C00V C015 C01P 1.4(4) . . . . ?
C017 C00N C014 C01V -1.5(4) . . . . ?
C017 C01X C021 C01V -0.7(6) . . . . ?
C01H C00R C00W C01A 1.3(3) . . . . ?
C01H C00R C010 O003 -179.70(18) . . . . ?
C01H C00R C010 C011 2.6(4) . . . . ?
C01H C01G C01I C01A 0.7(4) . . . . ?
C01I C01G C01H C00R -0.5(4) . . . . ?
C01J C013 C26 C00M -177.2(2) . . . . ?
C01J C013 C26 C01Q 2.6(4) . . . . ?
C01J C01T C020 C01Q 3.4(5) . . . . ?
C01N C01K C01P C015 -1.2(4) . . . . ?
C01P C01K C01N C016 1.3(4) . . . . ?
C25 C00F C00N C014 163.9(2) . . . . ?
C25 C00F C00N C017 -17.7(3) . . . . ?
C25 C00M C00T C00J -106.87(19) . . . . ?
C25 C00M C00T C011 115.0(2) . . . . ?
C25 C00M C26 C013 -25.3(3) . . . . ?
C25 C00M C26 C01Q 154.9(2) . . . . ?
C25 C00T C011 C010 -144.8(2) . . . . ?
C26 C00M C00T C00J 6.0(3) . . . . ?
C26 C00M C00T C011 -132.1(2) . . . . ?
C26 C00M C00T C25 112.8(2) . . . . ?
C26 C00M C25 C00F 141.50(19) . . . . ?
C26 C00M C25 C00T -112.3(2) . . . . ?
C26 C013 C01J C01T -1.4(4) . . . . ?
C26 C01Q C020 C01T -2.2(5) . . . . ?
C020 C01Q C26 C00M 179.0(3) . . . . ?
C020 C01Q C26 C013 -0.8(4) . . . . ?
C024 C01K C01N C016 -177.5(3) . . . . ?
C024 C01K C01P C015 177.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
