# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

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

data_211014h_0m
_database_code_depnum_ccdc_archive 'CCDC 2150093'
loop_
_audit_author_name
_audit_author_address
'Xianggao Meng'
;Central China Normal University
China
;
_audit_update_record             
;
2025-08-16 deposited with the CCDC.	2025-08-19 downloaded from the CCDC.
;
_audit_creation_date             2025-08-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H26 Cl N O2'
_chemical_formula_sum            'C25 H26 Cl N O2'
_chemical_formula_weight         407.92
_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 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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                   10.7758(11)
_cell_length_b                   11.2002(11)
_cell_length_c                   11.2071(11)
_cell_angle_alpha                112.366(3)
_cell_angle_beta                 113.513(3)
_cell_angle_gamma                97.671(3)
_cell_volume                     1080.12(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      71.96
_cell_measurement_theta_min      3.94
_shelx_estimated_absorpt_T_max   0.895
_shelx_estimated_absorpt_T_min   0.876
_exptl_absorpt_coefficient_mu    1.130
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.802
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20144
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.802
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         72.351
_diffrn_reflns_theta_min         3.943
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.802
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Photon III'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           3.57
_diffrn_source_power             0.250
_diffrn_source_target            Mo
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4613
_reflns_number_total             5202
_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 (Bruker, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XM  (Sheldrick, 2008)'
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.045(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         5202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.079
_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)+(0.0661P)²+0.2880P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1316
_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:
 C11(H11A,H11B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C13(H13), C17(H17), C18(H18), C19(H19), C20(H20),
 C25(H25)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C24(H24A,H24B,H24C)
;
_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
C1 C 0.19103(13) 0.14963(13) 0.89714(14) 0.0298(3) Uani 1 1 d . . . . .
C2 C 0.25892(13) 0.30345(13) 0.98964(13) 0.0285(3) Uani 1 1 d . . . . .
C3 C 0.19864(14) 0.40337(13) 1.02562(14) 0.0329(3) Uani 1 1 d . . . . .
H3 H 0.097998 0.380604 0.989533 0.039 Uiso 1 1 calc R U . . .
C4 C 0.29082(16) 0.53965(14) 1.11722(15) 0.0367(3) Uani 1 1 d . . . . .
C5 C 0.43729(16) 0.57483(15) 1.17192(15) 0.0410(3) Uani 1 1 d . . . . .
H5 H 0.496725 0.668374 1.234006 0.049 Uiso 1 1 calc R U . . .
C6 C 0.49835(15) 0.47398(16) 1.13660(16) 0.0407(3) Uani 1 1 d . . . . .
H6 H 0.599195 0.496787 1.174087 0.049 Uiso 1 1 calc R U . . .
C7 C 0.40736(13) 0.33916(14) 1.04497(14) 0.0317(3) Uani 1 1 d . . . . .
C8 C 0.32148(15) 0.10591(14) 0.90393(15) 0.0343(3) Uani 1 1 d . . . . .
C9 C 0.12360(16) 0.08554(15) 0.96560(17) 0.0401(3) Uani 1 1 d . . . . .
H9A H 0.194505 0.117200 1.068968 0.060 Uiso 1 1 calc R U . . .
H9B H 0.093215 -0.014587 0.909998 0.060 Uiso 1 1 calc R U . . .
H9C H 0.040019 0.113075 0.961521 0.060 Uiso 1 1 calc R U . . .
C10 C 0.58727(16) 0.21967(19) 1.0309(2) 0.0492(4) Uani 1 1 d . . . . .
H10A H 0.625572 0.266128 0.988123 0.074 Uiso 1 1 calc R U . . .
H10B H 0.585966 0.124713 0.990991 0.074 Uiso 1 1 calc R U . . .
H10C H 0.648252 0.267463 1.138773 0.074 Uiso 1 1 calc R U . . .
C11 C 0.07827(13) 0.09899(13) 0.73447(14) 0.0306(3) Uani 1 1 d . . . . .
H11A H 0.044049 -0.002495 0.682058 0.037 Uiso 1 1 calc R U . . .
H11B H -0.005075 0.127805 0.732893 0.037 Uiso 1 1 calc R U . . .
C12 C 0.12959(13) 0.14922(12) 0.65036(13) 0.0280(3) Uani 1 1 d . . . . .
C13 C 0.22728(13) 0.10743(13) 0.59968(13) 0.0296(3) Uani 1 1 d . . . . .
H13 H 0.273399 0.043903 0.615085 0.036 Uiso 1 1 calc R U . . .
C14 C 0.24167(13) 0.17503(13) 0.52599(13) 0.0293(3) Uani 1 1 d . . . . .
C15 C 0.08924(14) 0.23846(13) 0.60137(14) 0.0318(3) Uani 1 1 d . . . . .
C16 C 0.32580(14) 0.17739(15) 0.45160(14) 0.0337(3) Uani 1 1 d . . . . .
C17 C 0.36473(16) 0.28987(17) 0.43277(16) 0.0424(3) Uani 1 1 d . . . . .
H17 H 0.333067 0.365281 0.464798 0.051 Uiso 1 1 calc R U . . .
C18 C 0.45012(19) 0.2917(2) 0.3670(2) 0.0571(5) Uani 1 1 d . . . . .
H18 H 0.476742 0.368637 0.354450 0.068 Uiso 1 1 calc R U . . .
C19 C 0.4964(2) 0.1823(3) 0.3197(2) 0.0652(6) Uani 1 1 d . . . . .
H19 H 0.555537 0.184492 0.275912 0.078 Uiso 1 1 calc R U . . .
C20 C 0.37103(19) 0.06653(19) 0.40133(18) 0.0483(4) Uani 1 1 d . . . . .
H20 H 0.343296 -0.011601 0.411594 0.058 Uiso 1 1 calc R U . . .
C21 C -0.01687(16) 0.31094(15) 0.60284(17) 0.0394(3) Uani 1 1 d . . . . .
H21A H -0.070078 0.280553 0.646369 0.047 Uiso 1 1 calc R U . . .
H21B H -0.087172 0.284063 0.499462 0.047 Uiso 1 1 calc R U . . .
C22 C 0.05062(17) 0.46686(15) 0.68969(17) 0.0399(3) Uani 1 1 d . . . . .
H22A H 0.116051 0.494447 0.794670 0.048 Uiso 1 1 calc R U . . .
H22B H 0.108871 0.497129 0.650399 0.048 Uiso 1 1 calc R U . . .
C23 C -0.06032(18) 0.53905(17) 0.68166(19) 0.0453(4) Uani 1 1 d . . . . .
H23A H -0.122720 0.515418 0.577262 0.054 Uiso 1 1 calc R U . . .
H23B H -0.121706 0.505637 0.716432 0.054 Uiso 1 1 calc R U . . .
C24 C 0.0085(2) 0.69358(18) 0.7745(2) 0.0520(4) Uani 1 1 d . . . . .
H24A H 0.065997 0.727656 0.737678 0.078 Uiso 1 1 calc R U . . .
H24B H 0.070691 0.717524 0.877963 0.078 Uiso 1 1 calc R U . . .
H24C H -0.066591 0.735427 0.767930 0.078 Uiso 1 1 calc R U . . .
C25 C 0.4564(2) 0.0700(3) 0.3364(2) 0.0639(5) Uani 1 1 d . . . . .
H25 H 0.487580 -0.005468 0.303147 0.077 Uiso 1 1 calc R U . . .
Cl1 Cl 0.21856(5) 0.67014(4) 1.16237(5) 0.05423(16) Uani 1 1 d . . . . .
N1 N 0.44230(12) 0.22074(13) 0.99338(14) 0.0364(3) Uani 1 1 d . . . . .
O1 O 0.31962(13) -0.01090(11) 0.84101(13) 0.0465(3) Uani 1 1 d . . . . .
O2 O 0.15857(10) 0.25771(9) 0.52664(10) 0.0329(2) Uani 1 1 d . . . . .


_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
C1 C2 1.5090(17) . ?
C1 C8 1.5325(18) . ?
C1 C9 1.5352(17) . ?
C1 C11 1.5438(18) . ?
C2 C3 1.3771(18) . ?
C2 C7 1.3972(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.3998(19) . ?
C4 C5 1.379(2) . ?
C4 Cl1 1.7475(15) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(2) . ?
C7 N1 1.3996(18) . ?
C8 N1 1.3727(18) . ?
C8 O1 1.2202(17) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 N1 1.4498(18) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.4991(17) . ?
C12 C13 1.4338(17) . ?
C12 C15 1.3538(19) . ?
C13 H13 0.9500 . ?
C13 C14 1.3513(18) . ?
C14 C16 1.4599(17) . ?
C14 O2 1.3714(15) . ?
C15 C21 1.4897(18) . ?
C15 O2 1.3784(15) . ?
C16 C17 1.393(2) . ?
C16 C20 1.395(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(3) . ?
C19 H19 0.9500 . ?
C19 C25 1.378(3) . ?
C20 H20 0.9500 . ?
C20 C25 1.387(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.526(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.5227(19) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.516(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
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
C2 C1 C8 101.78(10) . . ?
C2 C1 C9 112.30(11) . . ?
C2 C1 C11 114.54(10) . . ?
C8 C1 C9 109.07(11) . . ?
C8 C1 C11 109.92(10) . . ?
C9 C1 C11 108.93(10) . . ?
C3 C2 C1 130.74(11) . . ?
C3 C2 C7 120.19(12) . . ?
C7 C2 C1 109.05(11) . . ?
C2 C3 H3 121.2 . . ?
C2 C3 C4 117.69(12) . . ?
C4 C3 H3 121.2 . . ?
C3 C4 Cl1 119.25(11) . . ?
C5 C4 C3 122.10(14) . . ?
C5 C4 Cl1 118.65(11) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.26(13) . . ?
C6 C5 H5 119.9 . . ?
C5 C6 H6 121.1 . . ?
C7 C6 C5 117.80(13) . . ?
C7 C6 H6 121.1 . . ?
C2 C7 N1 109.52(11) . . ?
C6 C7 C2 121.95(13) . . ?
C6 C7 N1 128.53(12) . . ?
N1 C8 C1 108.52(11) . . ?
O1 C8 C1 126.24(13) . . ?
O1 C8 N1 125.24(13) . . ?
C1 C9 H9A 109.5 . . ?
C1 C9 H9B 109.5 . . ?
C1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
C1 C11 H11A 108.4 . . ?
C1 C11 H11B 108.4 . . ?
H11A C11 H11B 107.5 . . ?
C12 C11 C1 115.40(10) . . ?
C12 C11 H11A 108.4 . . ?
C12 C11 H11B 108.4 . . ?
C13 C12 C11 126.70(11) . . ?
C15 C12 C11 127.37(11) . . ?
C15 C12 C13 105.88(11) . . ?
C12 C13 H13 126.3 . . ?
C14 C13 C12 107.41(11) . . ?
C14 C13 H13 126.3 . . ?
C13 C14 C16 133.41(12) . . ?
C13 C14 O2 109.58(10) . . ?
O2 C14 C16 117.00(11) . . ?
C12 C15 C21 134.56(12) . . ?
C12 C15 O2 110.23(11) . . ?
O2 C15 C21 115.09(11) . . ?
C17 C16 C14 121.20(13) . . ?
C17 C16 C20 119.20(13) . . ?
C20 C16 C14 119.58(13) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 119.93(16) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.43(18) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.1 . . ?
C25 C19 C18 119.78(15) . . ?
C25 C19 H19 120.1 . . ?
C16 C20 H20 119.9 . . ?
C25 C20 C16 120.18(17) . . ?
C25 C20 H20 119.9 . . ?
C15 C21 H21A 108.8 . . ?
C15 C21 H21B 108.8 . . ?
C15 C21 C22 113.80(12) . . ?
H21A C21 H21B 107.7 . . ?
C22 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C21 C22 H22A 109.0 . . ?
C21 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C23 C22 C21 112.94(13) . . ?
C23 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
C22 C23 H23A 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 C22 112.32(14) . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C25 C20 120.47(18) . . ?
C19 C25 H25 119.8 . . ?
C20 C25 H25 119.8 . . ?
C7 N1 C10 124.35(13) . . ?
C8 N1 C7 111.07(11) . . ?
C8 N1 C10 124.58(13) . . ?
C14 O2 C15 106.88(10) . . ?

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
C1 C2 C3 C4 178.85(12) . . . . ?
C1 C2 C7 C6 -178.64(12) . . . . ?
C1 C2 C7 N1 1.27(14) . . . . ?
C1 C8 N1 C7 -1.79(14) . . . . ?
C1 C8 N1 C10 177.64(12) . . . . ?
C1 C11 C12 C13 71.87(16) . . . . ?
C1 C11 C12 C15 -111.09(15) . . . . ?
C2 C1 C8 N1 2.37(13) . . . . ?
C2 C1 C8 O1 -177.66(13) . . . . ?
C2 C1 C11 C12 55.24(15) . . . . ?
C2 C3 C4 C5 -0.6(2) . . . . ?
C2 C3 C4 Cl1 178.59(9) . . . . ?
C2 C7 N1 C8 0.35(15) . . . . ?
C2 C7 N1 C10 -179.08(12) . . . . ?
C3 C2 C7 C6 0.01(19) . . . . ?
C3 C2 C7 N1 179.92(11) . . . . ?
C3 C4 C5 C6 0.1(2) . . . . ?
C4 C5 C6 C7 0.4(2) . . . . ?
C5 C6 C7 C2 -0.5(2) . . . . ?
C5 C6 C7 N1 179.62(12) . . . . ?
C6 C7 N1 C8 -179.75(13) . . . . ?
C6 C7 N1 C10 0.8(2) . . . . ?
C7 C2 C3 C4 0.54(18) . . . . ?
C8 C1 C2 C3 179.37(13) . . . . ?
C8 C1 C2 C7 -2.17(13) . . . . ?
C8 C1 C11 C12 -58.61(14) . . . . ?
C9 C1 C2 C3 -64.12(18) . . . . ?
C9 C1 C2 C7 114.34(12) . . . . ?
C9 C1 C8 N1 -116.46(12) . . . . ?
C9 C1 C8 O1 63.50(17) . . . . ?
C9 C1 C11 C12 -178.06(11) . . . . ?
C11 C1 C2 C3 60.82(17) . . . . ?
C11 C1 C2 C7 -120.72(11) . . . . ?
C11 C1 C8 N1 124.17(11) . . . . ?
C11 C1 C8 O1 -55.87(17) . . . . ?
C11 C12 C13 C14 178.53(11) . . . . ?
C11 C12 C15 C21 -3.5(2) . . . . ?
C11 C12 C15 O2 -179.10(11) . . . . ?
C12 C13 C14 C16 179.16(13) . . . . ?
C12 C13 C14 O2 -0.02(14) . . . . ?
C12 C15 C21 C22 118.23(17) . . . . ?
C12 C15 O2 C14 1.59(14) . . . . ?
C13 C12 C15 C21 174.00(15) . . . . ?
C13 C12 C15 O2 -1.58(14) . . . . ?
C13 C14 C16 C17 -155.33(15) . . . . ?
C13 C14 C16 C20 23.2(2) . . . . ?
C13 C14 O2 C15 -0.93(14) . . . . ?
C14 C16 C17 C18 177.30(14) . . . . ?
C14 C16 C20 C25 -177.13(15) . . . . ?
C15 C12 C13 C14 0.98(14) . . . . ?
C15 C21 C22 C23 176.36(12) . . . . ?
C16 C14 O2 C15 179.74(11) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C16 C20 C25 C19 -0.5(3) . . . . ?
C17 C16 C20 C25 1.4(2) . . . . ?
C17 C18 C19 C25 0.7(3) . . . . ?
C18 C19 C25 C20 -0.5(3) . . . . ?
C20 C16 C17 C18 -1.2(2) . . . . ?
C21 C15 O2 C14 -174.94(11) . . . . ?
C21 C22 C23 C24 177.20(13) . . . . ?
Cl1 C4 C5 C6 -179.07(11) . . . . ?
O1 C8 N1 C7 178.24(13) . . . . ?
O1 C8 N1 C10 -2.3(2) . . . . ?
O2 C14 C16 C17 23.80(18) . . . . ?
O2 C14 C16 C20 -157.69(13) . . . . ?
O2 C15 C21 C22 -66.35(16) . . . . ?

_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_230406c_0m
_database_code_depnum_ccdc_archive 'CCDC 2443342'
loop_
_audit_author_name
_audit_author_address
'Xianggao Meng'
;Central China Normal University
China
;
_audit_update_record             
;
2025-04-12 deposited with the CCDC.	2025-08-19 downloaded from the CCDC.
;
_audit_creation_date             2023-05-15
_audit_creation_method           
; 
Olex2 1.3 
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) 
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H28 O4'
_chemical_formula_sum            'C26 H28 O4'
_chemical_formula_weight         404.48
_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 0.0137 0.0067 '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 0.0389 0.0241 '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                   8.0840(6)
_cell_length_b                   25.4157(19)
_cell_length_c                   10.9775(8)
_cell_angle_alpha                90
_cell_angle_beta                 110.6490(10)
_cell_angle_gamma                90
_cell_volume                     2110.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      66.56
_cell_measurement_theta_min      4.54
_shelx_estimated_absorpt_T_max   0.919
_shelx_estimated_absorpt_T_min   0.882
_exptl_absorpt_coefficient_mu    0.431
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.6214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 - Bruker AXS, Madison WI for PHOTON III'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            47348
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         66.719
_diffrn_reflns_theta_min         4.038
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker Photon III 28 detector'
_diffrn_detector_area_resol_mean ' 7.39 for PHOTON III'
_diffrn_detector_type            'Bruker Photon III 28'
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_measurement_device_type  'Bruker Photon III'
_diffrn_measurement_method       'Profile data from θ/2θ scans'
_diffrn_radiation_monochromator  'Metaljet Helios MX'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_xray_symbol    'Ga K\a'
_diffrn_source                   'METALJET liquid metal X-ray source'
_diffrn_source_current           3.57
_diffrn_source_power             0.2497215
_diffrn_source_target            Ga
_diffrn_source_type              'Sealed X-ray tube'
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5428
_reflns_number_total             5559
_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 Bruker-AXS, Madison WI for PHOTON III'
_computing_data_collection       'Bruker APEX3 Bruker-AXS, Madison WI'
_computing_data_reduction        
'SAINT V8.40B Bruker-AXS, Madison WI for PHOTON III'
_computing_molecular_graphics    
'Bruker SHELXTL Bruker-AXS, Madison WI and local programs'
_computing_publication_material  'Bruker SHELXTL Bruker-AXS, Madison WI'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         5559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.046
_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)+(0.0504P)²+0.7531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1050
_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: 
 C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C15(H15A,H15B), C17(H17A,H17B) 
2.b Aromatic/amide H refined with riding coordinates: 
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C20(H20), C21(H21), C23(H23) 
2.c Idealised Me refined as rotating group: 
 C14(H14A,H14B,H14C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C) 
;
_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
C1 C 0.85980(11) 0.12215(3) 0.66502(8) 0.01693(17) Uani 1 1 d . . . . .
C2 C 0.99543(12) 0.12103(4) 0.78745(9) 0.01939(17) Uani 1 1 d . . . . .
H2 H 1.064944 0.151586 0.819265 0.023 Uiso 1 1 calc R U . . .
C3 C 1.02883(13) 0.07541(4) 0.86264(10) 0.02278(19) Uani 1 1 d . . . . .
H3 H 1.121443 0.074984 0.945137 0.027 Uiso 1 1 calc R U . . .
C4 C 0.92747(14) 0.03055(4) 0.81766(10) 0.02349(19) Uani 1 1 d . . . . .
H4 H 0.950669 -0.000520 0.869058 0.028 Uiso 1 1 calc R U . . .
C5 C 0.79156(13) 0.03140(4) 0.69668(10) 0.02257(19) Uani 1 1 d . . . . .
H5 H 0.721538 0.000850 0.665956 0.027 Uiso 1 1 calc R U . . .
C6 C 0.75770(12) 0.07668(4) 0.62059(9) 0.02020(18) Uani 1 1 d . . . . .
H6 H 0.664991 0.076833 0.538138 0.024 Uiso 1 1 calc R U . . .
C7 C 0.82347(11) 0.16958(3) 0.58486(9) 0.01697(17) Uani 1 1 d . . . . .
C8 C 0.70723(12) 0.18191(3) 0.46442(9) 0.01792(17) Uani 1 1 d . . . . .
H8 H 0.621380 0.159111 0.407432 0.022 Uiso 1 1 calc R U . . .
C9 C 0.73862(11) 0.23599(3) 0.43940(8) 0.01702(17) Uani 1 1 d . . . . .
C10 C 0.87330(12) 0.25268(3) 0.54706(9) 0.01757(17) Uani 1 1 d . . . . .
C11 C 0.97324(12) 0.30272(4) 0.58769(9) 0.01931(17) Uani 1 1 d . . . . .
H11A H 0.929651 0.328613 0.516063 0.023 Uiso 1 1 calc R U . . .
H11B H 1.099781 0.296154 0.603270 0.023 Uiso 1 1 calc R U . . .
C12 C 0.95533(12) 0.32613(3) 0.71135(9) 0.01908(17) Uani 1 1 d . . . . .
H12A H 0.829596 0.334706 0.693927 0.023 Uiso 1 1 calc R U . . .
H12B H 0.991747 0.299371 0.781346 0.023 Uiso 1 1 calc R U . . .
C13 C 1.06587(15) 0.37541(4) 0.75820(10) 0.0278(2) Uani 1 1 d . . . . .
H13A H 1.030611 0.402053 0.687910 0.033 Uiso 1 1 calc R U . . .
H13B H 1.191863 0.366769 0.776965 0.033 Uiso 1 1 calc R U . . .
C14 C 1.04519(16) 0.39869(4) 0.87973(10) 0.0304(2) Uani 1 1 d . . . . .
H14A H 0.920937 0.407795 0.861391 0.046 Uiso 1 1 calc R U . . .
H14B H 1.118102 0.430419 0.905601 0.046 Uiso 1 1 calc R U . . .
H14C H 1.083205 0.372847 0.950457 0.046 Uiso 1 1 calc R U . . .
C15 C 0.64627(12) 0.26635(4) 0.31632(8) 0.01820(17) Uani 1 1 d . . . . .
H15A H 0.612309 0.241312 0.242510 0.022 Uiso 1 1 calc R U . . .
H15B H 0.732076 0.291391 0.302873 0.022 Uiso 1 1 calc R U . . .
C16 C 0.47879(11) 0.29769(3) 0.31085(8) 0.01688(16) Uani 1 1 d . . . . .
C17 C 0.34935(12) 0.26470(4) 0.35621(9) 0.01945(17) Uani 1 1 d . . . . .
H17A H 0.229587 0.265377 0.288779 0.023 Uiso 1 1 calc R U . . .
H17B H 0.389656 0.227677 0.370505 0.023 Uiso 1 1 calc R U . . .
C18 C 0.43976(11) 0.33299(3) 0.49871(8) 0.01721(17) Uani 1 1 d . . . . .
C19 C 0.52074(11) 0.34221(3) 0.40847(8) 0.01687(17) Uani 1 1 d . . . . .
C20 C 0.61630(13) 0.38820(4) 0.41538(9) 0.02018(18) Uani 1 1 d . . . . .
H20 H 0.670061 0.395229 0.352844 0.024 Uiso 1 1 calc R U . . .
C21 C 0.63237(12) 0.42397(4) 0.51541(9) 0.02016(18) Uani 1 1 d . . . . .
H21 H 0.697310 0.455604 0.521227 0.024 Uiso 1 1 calc R U . . .
C22 C 0.55291(12) 0.41324(3) 0.60701(8) 0.01760(17) Uani 1 1 d . . . . .
C23 C 0.45397(12) 0.36739(4) 0.59953(9) 0.01862(17) Uani 1 1 d . . . . .
H23 H 0.398833 0.360184 0.661153 0.022 Uiso 1 1 calc R U . . .
C24 C 0.57515(12) 0.44886(4) 0.71919(9) 0.01910(17) Uani 1 1 d . . . . .
C25 C 0.71572(16) 0.52486(4) 0.83132(11) 0.0303(2) Uani 1 1 d . . . . .
H25A H 0.605879 0.539776 0.835158 0.045 Uiso 1 1 calc R U . . .
H25B H 0.793306 0.553368 0.823991 0.045 Uiso 1 1 calc R U . . .
H25C H 0.775285 0.504614 0.910727 0.045 Uiso 1 1 calc R U . . .
C26 C 0.38664(13) 0.31880(4) 0.17225(9) 0.02221(19) Uani 1 1 d . . . . .
H26A H 0.284339 0.340116 0.169451 0.033 Uiso 1 1 calc R U . . .
H26B H 0.347126 0.289231 0.111586 0.033 Uiso 1 1 calc R U . . .
H26C H 0.469661 0.340532 0.147273 0.033 Uiso 1 1 calc R U . . .
O1 O 0.92651(8) 0.21267(2) 0.63712(6) 0.01768(14) Uani 1 1 d . . . . .
O2 O 0.34500(9) 0.28733(3) 0.47721(7) 0.02245(15) Uani 1 1 d . . . . .
O3 O 0.51276(10) 0.44030(3) 0.80277(7) 0.02408(15) Uani 1 1 d . . . . .
O4 O 0.67551(10) 0.49071(3) 0.71949(7) 0.02569(16) Uani 1 1 d . . . . .


_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
C1 C2 1.4035(12) . ?
C1 C6 1.4038(12) . ?
C1 C7 1.4599(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.3933(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.3892(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.3936(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.3914(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.3613(12) . ?
C7 O1 1.3731(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.4415(12) . ?
C9 C10 1.3619(12) . ?
C9 C15 1.5057(12) . ?
C10 C11 1.4882(12) . ?
C10 O1 1.3772(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.5350(13) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.5190(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.5216(15) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.5537(12) . ?
C16 C17 1.5535(12) . ?
C16 C19 1.5122(12) . ?
C16 C26 1.5357(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 O2 1.4593(11) . ?
C18 C19 1.3863(12) . ?
C18 C23 1.3830(12) . ?
C18 O2 1.3645(10) . ?
C19 C20 1.3883(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.3960(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.3978(13) . ?
C22 C23 1.3993(12) . ?
C22 C24 1.4874(12) . ?
C23 H23 0.9500 . ?
C24 O3 1.2124(12) . ?
C24 O4 1.3371(11) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 O4 1.4438(12) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
C2 C1 C6 118.75(8) . . ?
C2 C1 C7 121.14(8) . . ?
C6 C1 C7 120.11(8) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.46(8) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.37(9) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.60(9) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.47(9) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.35(9) . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C1 134.33(8) . . ?
C8 C7 O1 109.36(8) . . ?
O1 C7 C1 116.31(8) . . ?
C7 C8 H8 126.4 . . ?
C7 C8 C9 107.27(8) . . ?
C9 C8 H8 126.4 . . ?
C8 C9 C15 126.50(8) . . ?
C10 C9 C8 105.81(8) . . ?
C10 C9 C15 127.64(8) . . ?
C9 C10 C11 135.21(8) . . ?
C9 C10 O1 110.16(8) . . ?
O1 C10 C11 114.63(7) . . ?
C10 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
C10 C11 C12 112.69(7) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 C11 113.04(8) . . ?
C13 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C12 C13 H13A 109.1 . . ?
C12 C13 H13B 109.1 . . ?
C12 C13 C14 112.59(8) . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 H13A 109.1 . . ?
C14 C13 H13B 109.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 108.2 . . ?
C9 C15 H15B 108.2 . . ?
C9 C15 C16 116.55(7) . . ?
H15A C15 H15B 107.3 . . ?
C16 C15 H15A 108.2 . . ?
C16 C15 H15B 108.2 . . ?
C17 C16 C15 112.78(7) . . ?
C19 C16 C15 112.43(7) . . ?
C19 C16 C17 100.65(7) . . ?
C19 C16 C26 110.48(7) . . ?
C26 C16 C15 109.21(7) . . ?
C26 C16 C17 111.09(7) . . ?
C16 C17 H17A 110.0 . . ?
C16 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
O2 C17 C16 108.31(7) . . ?
O2 C17 H17A 110.0 . . ?
O2 C17 H17B 110.0 . . ?
C23 C18 C19 122.56(8) . . ?
O2 C18 C19 113.45(8) . . ?
O2 C18 C23 123.99(8) . . ?
C18 C19 C16 109.60(8) . . ?
C18 C19 C20 119.80(8) . . ?
C20 C19 C16 130.54(8) . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.14(8) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 119.99(8) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 121.23(8) . . ?
C21 C22 C24 121.65(8) . . ?
C23 C22 C24 117.08(8) . . ?
C18 C23 C22 117.25(8) . . ?
C18 C23 H23 121.4 . . ?
C22 C23 H23 121.4 . . ?
O3 C24 C22 123.79(9) . . ?
O3 C24 O4 123.71(8) . . ?
O4 C24 C22 112.48(8) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O4 C25 H25A 109.5 . . ?
O4 C25 H25B 109.5 . . ?
O4 C25 H25C 109.5 . . ?
C16 C26 H26A 109.5 . . ?
C16 C26 H26B 109.5 . . ?
C16 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 O1 C10 107.41(7) . . ?
C18 O2 C17 107.48(7) . . ?
C24 O4 C25 115.77(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
C1 C2 C3 C4 -0.41(14) . . . . ?
C1 C7 C8 C9 -179.52(9) . . . . ?
C1 C7 O1 C10 179.44(7) . . . . ?
C2 C1 C6 C5 -0.31(13) . . . . ?
C2 C1 C7 C8 178.14(10) . . . . ?
C2 C1 C7 O1 -1.22(12) . . . . ?
C2 C3 C4 C5 -0.12(15) . . . . ?
C3 C4 C5 C6 0.42(14) . . . . ?
C4 C5 C6 C1 -0.20(14) . . . . ?
C6 C1 C2 C3 0.62(13) . . . . ?
C6 C1 C7 C8 -2.29(15) . . . . ?
C6 C1 C7 O1 178.35(8) . . . . ?
C7 C1 C2 C3 -179.81(8) . . . . ?
C7 C1 C6 C5 -179.89(8) . . . . ?
C7 C8 C9 C10 0.28(10) . . . . ?
C7 C8 C9 C15 177.59(8) . . . . ?
C8 C7 O1 C10 -0.08(9) . . . . ?
C8 C9 C10 C11 179.31(10) . . . . ?
C8 C9 C10 O1 -0.33(10) . . . . ?
C8 C9 C15 C16 91.66(10) . . . . ?
C9 C10 C11 C12 119.35(11) . . . . ?
C9 C10 O1 C7 0.26(10) . . . . ?
C9 C15 C16 C17 -47.19(10) . . . . ?
C9 C15 C16 C19 65.78(10) . . . . ?
C9 C15 C16 C26 -171.22(8) . . . . ?
C10 C9 C15 C16 -91.61(11) . . . . ?
C10 C11 C12 C13 176.49(8) . . . . ?
C11 C10 O1 C7 -179.46(7) . . . . ?
C11 C12 C13 C14 179.22(9) . . . . ?
C15 C9 C10 C11 2.04(17) . . . . ?
C15 C9 C10 O1 -177.60(8) . . . . ?
C15 C16 C17 O2 113.26(8) . . . . ?
C15 C16 C19 C18 -116.05(8) . . . . ?
C15 C16 C19 C20 66.60(12) . . . . ?
C16 C17 O2 C18 7.12(9) . . . . ?
C16 C19 C20 C21 178.53(9) . . . . ?
C17 C16 C19 C18 4.20(9) . . . . ?
C17 C16 C19 C20 -173.15(9) . . . . ?
C18 C19 C20 C21 1.40(14) . . . . ?
C19 C16 C17 O2 -6.74(9) . . . . ?
C19 C18 C23 C22 0.85(13) . . . . ?
C19 C18 O2 C17 -4.51(10) . . . . ?
C19 C20 C21 C22 0.06(14) . . . . ?
C20 C21 C22 C23 -1.11(14) . . . . ?
C20 C21 C22 C24 176.57(8) . . . . ?
C21 C22 C23 C18 0.65(13) . . . . ?
C21 C22 C24 O3 -177.85(9) . . . . ?
C21 C22 C24 O4 0.51(12) . . . . ?
C22 C24 O4 C25 -174.94(8) . . . . ?
C23 C18 C19 C16 -179.59(8) . . . . ?
C23 C18 C19 C20 -1.91(14) . . . . ?
C23 C18 O2 C17 175.01(8) . . . . ?
C23 C22 C24 O3 -0.08(13) . . . . ?
C23 C22 C24 O4 178.28(8) . . . . ?
C24 C22 C23 C18 -177.12(8) . . . . ?
C26 C16 C17 O2 -123.75(8) . . . . ?
C26 C16 C19 C18 121.66(8) . . . . ?
C26 C16 C19 C20 -55.69(12) . . . . ?
O1 C7 C8 C9 -0.13(10) . . . . ?
O1 C10 C11 C12 -61.02(10) . . . . ?
O2 C18 C19 C16 -0.06(10) . . . . ?
O2 C18 C19 C20 177.62(8) . . . . ?
O2 C18 C23 C22 -178.62(8) . . . . ?
O3 C24 O4 C25 3.42(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
