# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2219823'
loop_
_audit_author_name
_audit_author_address
'Huayi zhou'
;Qingdao University of Science and Technology (QUST) 
China
;
_audit_update_record             
;
2022-11-12 deposited with the CCDC.	2024-04-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H19 N3 O'
_chemical_formula_weight         425.47

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

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                   18.684(4)
_cell_length_b                   6.0072(13)
_cell_length_c                   19.711(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.008(4)
_cell_angle_gamma                90
_cell_volume                     2163.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1385
_cell_measurement_theta_min      2.73
_cell_measurement_theta_max      21.87

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.081
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10302
_diffrn_reflns_av_unetI/netI     0.0832
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.134
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3807
_reflns_number_gt                1819
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1010P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3807
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1317
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1687
_refine_ls_wR_factor_gt          0.1409
_refine_ls_goodness_of_fit_ref   0.783
_refine_ls_restrained_S_all      0.783
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N2 N 0.51144(12) 0.5819(3) 0.24938(12) 0.0472(6) Uani 1 1 d . . . . .
O1 O 0.38869(12) 0.5960(4) 0.48266(11) 0.0750(7) Uani 1 1 d . . . . .
N1 N 0.51833(12) 0.6406(4) 0.13849(12) 0.0532(6) Uani 1 1 d . . . . .
C23 C 0.48111(14) 0.5840(4) 0.31057(14) 0.0449(7) Uani 1 1 d . . . . .
C15 C 0.48701(15) 0.7027(4) 0.18941(15) 0.0476(7) Uani 1 1 d . . . . .
C13 C 0.56230(14) 0.4310(4) 0.23437(15) 0.0457(7) Uani 1 1 d . . . . .
C14 C 0.56404(15) 0.4688(5) 0.16564(15) 0.0491(7) Uani 1 1 d . . . . .
C6 C 0.60356(15) 0.3250(5) 0.12856(15) 0.0512(7) Uani 1 1 d . . . . .
C16 C 0.43056(15) 0.8766(4) 0.18057(15) 0.0486(7) Uani 1 1 d . . . . .
C11 C 0.61470(15) 0.2510(5) 0.34828(16) 0.0538(8) Uani 1 1 d . . . . .
H11 H 0.5900 0.3499 0.3716 0.065 Uiso 1 1 calc R U . . .
C12 C 0.60598(14) 0.2664(4) 0.27619(16) 0.0470(7) Uani 1 1 d . . . . .
C26 C 0.41797(16) 0.5814(5) 0.42504(15) 0.0538(8) Uani 1 1 d . . . . .
C24 C 0.43910(15) 0.4059(4) 0.32250(15) 0.0516(8) Uani 1 1 d . . . . .
H24 H 0.4319 0.2866 0.2917 0.062 Uiso 1 1 calc R U . . .
C21 C 0.43752(16) 1.0539(5) 0.13671(15) 0.0548(8) Uani 1 1 d . . . . .
H21 H 0.4783 1.0617 0.1166 0.066 Uiso 1 1 calc R U . . .
C25 C 0.40765(15) 0.4036(5) 0.37998(15) 0.0533(8) Uani 1 1 d . . . . .
H25 H 0.3796 0.2826 0.3882 0.064 Uiso 1 1 calc R U . . .
C28 C 0.49185(16) 0.7614(4) 0.35571(16) 0.0554(8) Uani 1 1 d . . . . .
H28 H 0.5203 0.8817 0.3477 0.067 Uiso 1 1 calc R U . . .
C7 C 0.64414(15) 0.1181(4) 0.24015(16) 0.0508(8) Uani 1 1 d . . . . .
C5 C 0.64024(15) 0.1408(5) 0.16596(17) 0.0534(8) Uani 1 1 d . . . . .
C20 C 0.38503(18) 1.2176(5) 0.12270(17) 0.0616(9) Uani 1 1 d . . . . .
H20 H 0.3910 1.3373 0.0945 0.074 Uiso 1 1 calc R U . . .
C27 C 0.46031(17) 0.7597(5) 0.41262(17) 0.0611(9) Uani 1 1 d . . . . .
H27 H 0.4675 0.8796 0.4432 0.073 Uiso 1 1 calc R U . . .
C4 C 0.67174(17) -0.0160(5) 0.12744(18) 0.0653(9) Uani 1 1 d . . . . .
H4 H 0.6950 -0.1410 0.1496 0.078 Uiso 1 1 calc R U . . .
C17 C 0.36839(16) 0.8661(5) 0.20853(17) 0.0621(9) Uani 1 1 d . . . . .
H17 H 0.3626 0.7485 0.2376 0.075 Uiso 1 1 calc R U . . .
C10 C 0.65940(16) 0.0910(5) 0.38506(17) 0.0619(9) Uani 1 1 d . . . . .
H10 H 0.6655 0.0827 0.4330 0.074 Uiso 1 1 calc R U . . .
C19 C 0.32357(17) 1.2029(5) 0.15073(18) 0.0628(9) Uani 1 1 d . . . . .
C1 C 0.60216(17) 0.3516(6) 0.05852(16) 0.0645(9) Uani 1 1 d . . . . .
H1 H 0.5789 0.4748 0.0351 0.077 Uiso 1 1 calc R U . . .
C18 C 0.31505(17) 1.0276(5) 0.19381(18) 0.0702(10) Uani 1 1 d . . . . .
H18 H 0.2735 1.0188 0.2128 0.084 Uiso 1 1 calc R U . . .
C9 C 0.69512(17) -0.0573(5) 0.34995(19) 0.0694(10) Uani 1 1 d . . . . .
H9 H 0.7243 -0.1680 0.3746 0.083 Uiso 1 1 calc R U . . .
C8 C 0.68833(17) -0.0442(5) 0.2800(2) 0.0679(9) Uani 1 1 d . . . . .
H8 H 0.7136 -0.1452 0.2579 0.081 Uiso 1 1 calc R U . . .
C3 C 0.66859(19) 0.0132(6) 0.0577(2) 0.0753(10) Uani 1 1 d . . . . .
H3 H 0.6895 -0.0924 0.0333 0.090 Uiso 1 1 calc R U . . .
C22 C 0.2681(2) 1.3708(6) 0.1359(2) 0.0785(10) Uani 1 1 d . . . . .
C2 C 0.63465(19) 0.1982(6) 0.02350(19) 0.0771(10) Uani 1 1 d . . . . .
H2 H 0.6339 0.2182 -0.0234 0.093 Uiso 1 1 calc R U . . .
N3 N 0.22336(19) 1.5030(5) 0.1244(2) 0.1211(14) Uani 1 1 d . . . . .
C29 C 0.3432(2) 0.4173(6) 0.49515(19) 0.0882(12) Uani 1 1 d . . . . .
H29A H 0.3022 0.4042 0.4569 0.132 Uiso 1 1 calc R U . . .
H29B H 0.3259 0.4458 0.5369 0.132 Uiso 1 1 calc R U . . .
H29C H 0.3707 0.2812 0.5001 0.132 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
N2 C15 1.381(3) . ?
N2 C13 1.389(3) . ?
N2 C23 1.435(3) . ?
O1 C26 1.362(3) . ?
O1 C29 1.422(3) . ?
N1 C15 1.317(3) . ?
N1 C14 1.375(3) . ?
C23 C28 1.376(3) . ?
C23 C24 1.376(3) . ?
C15 C16 1.469(4) . ?
C13 C14 1.381(4) . ?
C13 C12 1.429(4) . ?
C14 C6 1.432(4) . ?
C6 C1 1.385(4) . ?
C6 C5 1.424(4) . ?
C16 C17 1.387(4) . ?
C16 C21 1.395(4) . ?
C11 C10 1.376(4) . ?
C11 C12 1.399(4) . ?
C11 H11 0.9300 . ?
C12 C7 1.421(4) . ?
C26 C25 1.377(4) . ?
C26 C27 1.383(4) . ?
C24 C25 1.381(4) . ?
C24 H24 0.9300 . ?
C21 C20 1.375(4) . ?
C21 H21 0.9300 . ?
C25 H25 0.9300 . ?
C28 C27 1.371(4) . ?
C28 H28 0.9300 . ?
C7 C8 1.406(4) . ?
C7 C5 1.455(4) . ?
C5 C4 1.413(4) . ?
C20 C19 1.377(4) . ?
C20 H20 0.9300 . ?
C27 H27 0.9300 . ?
C4 C3 1.375(4) . ?
C4 H4 0.9300 . ?
C17 C18 1.378(4) . ?
C17 H17 0.9300 . ?
C10 C9 1.382(4) . ?
C10 H10 0.9300 . ?
C19 C18 1.383(4) . ?
C19 C22 1.432(5) . ?
C1 C2 1.367(4) . ?
C1 H1 0.9300 . ?
C18 H18 0.9300 . ?
C9 C8 1.361(4) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
C3 C2 1.383(5) . ?
C3 H3 0.9300 . ?
C22 N3 1.141(4) . ?
C2 H2 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 N2 C13 106.2(2) . . ?
C15 N2 C23 126.6(2) . . ?
C13 N2 C23 126.3(2) . . ?
C26 O1 C29 117.0(2) . . ?
C15 N1 C14 104.8(2) . . ?
C28 C23 C24 120.2(3) . . ?
C28 C23 N2 121.3(2) . . ?
C24 C23 N2 118.4(2) . . ?
N1 C15 N2 112.5(2) . . ?
N1 C15 C16 122.2(3) . . ?
N2 C15 C16 125.2(2) . . ?
C14 C13 N2 105.0(2) . . ?
C14 C13 C12 123.5(2) . . ?
N2 C13 C12 131.5(3) . . ?
N1 C14 C13 111.5(2) . . ?
N1 C14 C6 126.8(3) . . ?
C13 C14 C6 121.4(3) . . ?
C1 C6 C5 120.9(3) . . ?
C1 C6 C14 122.3(3) . . ?
C5 C6 C14 116.6(3) . . ?
C17 C16 C21 118.3(3) . . ?
C17 C16 C15 124.1(3) . . ?
C21 C16 C15 117.4(2) . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C7 120.1(3) . . ?
C11 C12 C13 124.3(3) . . ?
C7 C12 C13 115.5(3) . . ?
O1 C26 C25 124.1(3) . . ?
O1 C26 C27 116.2(3) . . ?
C25 C26 C27 119.7(3) . . ?
C23 C24 C25 120.2(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C20 C21 C16 121.0(3) . . ?
C20 C21 H21 119.5 . . ?
C16 C21 H21 119.5 . . ?
C26 C25 C24 119.7(3) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C27 C28 C23 119.6(3) . . ?
C27 C28 H28 120.2 . . ?
C23 C28 H28 120.2 . . ?
C8 C7 C12 116.9(3) . . ?
C8 C7 C5 121.8(3) . . ?
C12 C7 C5 121.2(3) . . ?
C4 C5 C6 116.7(3) . . ?
C4 C5 C7 122.5(3) . . ?
C6 C5 C7 120.8(3) . . ?
C21 C20 C19 119.5(3) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C28 C27 C26 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C3 C4 C5 121.1(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C18 C17 C16 120.9(3) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 C22 120.1(3) . . ?
C18 C19 C22 119.4(3) . . ?
C2 C1 C6 120.5(3) . . ?
C2 C1 H1 119.8 . . ?
C6 C1 H1 119.8 . . ?
C17 C18 C19 119.7(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C8 C9 C10 121.1(3) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C9 C8 C7 121.7(3) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
N3 C22 C19 179.2(4) . . ?
C1 C2 C3 120.1(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
O1 C29 H29A 109.5 . . ?
O1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
C15 N2 C23 C28 -74.2(4) . . . . ?
C13 N2 C23 C28 117.8(3) . . . . ?
C15 N2 C23 C24 104.1(3) . . . . ?
C13 N2 C23 C24 -63.8(4) . . . . ?
C14 N1 C15 N2 1.3(3) . . . . ?
C14 N1 C15 C16 -176.6(2) . . . . ?
C13 N2 C15 N1 -0.2(3) . . . . ?
C23 N2 C15 N1 -170.1(2) . . . . ?
C13 N2 C15 C16 177.7(2) . . . . ?
C23 N2 C15 C16 7.8(4) . . . . ?
C15 N2 C13 C14 -1.1(3) . . . . ?
C23 N2 C13 C14 168.9(2) . . . . ?
C15 N2 C13 C12 179.1(3) . . . . ?
C23 N2 C13 C12 -11.0(4) . . . . ?
C15 N1 C14 C13 -2.0(3) . . . . ?
C15 N1 C14 C6 171.4(3) . . . . ?
N2 C13 C14 N1 1.9(3) . . . . ?
C12 C13 C14 N1 -178.2(2) . . . . ?
N2 C13 C14 C6 -171.9(2) . . . . ?
C12 C13 C14 C6 8.0(4) . . . . ?
N1 C14 C6 C1 3.0(5) . . . . ?
C13 C14 C6 C1 175.8(3) . . . . ?
N1 C14 C6 C5 -172.3(3) . . . . ?
C13 C14 C6 C5 0.5(4) . . . . ?
N1 C15 C16 C17 139.5(3) . . . . ?
N2 C15 C16 C17 -38.1(4) . . . . ?
N1 C15 C16 C21 -35.1(4) . . . . ?
N2 C15 C16 C21 147.2(3) . . . . ?
C10 C11 C12 C7 -0.8(4) . . . . ?
C10 C11 C12 C13 -178.2(3) . . . . ?
C14 C13 C12 C11 168.4(3) . . . . ?
N2 C13 C12 C11 -11.8(5) . . . . ?
C14 C13 C12 C7 -9.1(4) . . . . ?
N2 C13 C12 C7 170.7(3) . . . . ?
C29 O1 C26 C25 -1.7(4) . . . . ?
C29 O1 C26 C27 178.2(3) . . . . ?
C28 C23 C24 C25 -0.2(4) . . . . ?
N2 C23 C24 C25 -178.6(2) . . . . ?
C17 C16 C21 C20 1.5(4) . . . . ?
C15 C16 C21 C20 176.5(3) . . . . ?
O1 C26 C25 C24 179.3(3) . . . . ?
C27 C26 C25 C24 -0.6(4) . . . . ?
C23 C24 C25 C26 0.6(4) . . . . ?
C24 C23 C28 C27 -0.1(4) . . . . ?
N2 C23 C28 C27 178.2(3) . . . . ?
C11 C12 C7 C8 1.6(4) . . . . ?
C13 C12 C7 C8 179.2(2) . . . . ?
C11 C12 C7 C5 -175.5(3) . . . . ?
C13 C12 C7 C5 2.1(4) . . . . ?
C1 C6 C5 C4 -2.7(4) . . . . ?
C14 C6 C5 C4 172.6(2) . . . . ?
C1 C6 C5 C7 177.5(3) . . . . ?
C14 C6 C5 C7 -7.2(4) . . . . ?
C8 C7 C5 C4 9.2(4) . . . . ?
C12 C7 C5 C4 -173.8(3) . . . . ?
C8 C7 C5 C6 -171.1(3) . . . . ?
C12 C7 C5 C6 5.9(4) . . . . ?
C16 C21 C20 C19 -1.9(5) . . . . ?
C23 C28 C27 C26 0.1(5) . . . . ?
O1 C26 C27 C28 -179.6(3) . . . . ?
C25 C26 C27 C28 0.3(5) . . . . ?
C6 C5 C4 C3 1.8(4) . . . . ?
C7 C5 C4 C3 -178.4(3) . . . . ?
C21 C16 C17 C18 -0.5(5) . . . . ?
C15 C16 C17 C18 -175.1(3) . . . . ?
C12 C11 C10 C9 -0.8(4) . . . . ?
C21 C20 C19 C18 1.3(5) . . . . ?
C21 C20 C19 C22 -179.3(3) . . . . ?
C5 C6 C1 C2 1.5(5) . . . . ?
C14 C6 C1 C2 -173.5(3) . . . . ?
C16 C17 C18 C19 -0.1(5) . . . . ?
C20 C19 C18 C17 -0.3(5) . . . . ?
C22 C19 C18 C17 -179.7(3) . . . . ?
C11 C10 C9 C8 1.7(5) . . . . ?
C10 C9 C8 C7 -0.8(5) . . . . ?
C12 C7 C8 C9 -0.8(4) . . . . ?
C5 C7 C8 C9 176.3(3) . . . . ?
C5 C4 C3 C2 0.3(5) . . . . ?
C6 C1 C2 C3 0.7(5) . . . . ?
C4 C3 C2 C1 -1.6(5) . . . . ?

_refine_diff_density_max         0.157
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.047

