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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2328201'
loop_
_audit_author_name
_audit_author_address
'Xiao-Qiang Hu'
;South Central University for Nationalities
China
;
_audit_update_record             
;
2024-01-25 deposited with the CCDC.	2024-05-29 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            'C33 H25 N O'
_chemical_formula_weight         451.54

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   5.820(3)
_cell_length_b                   9.093(4)
_cell_length_c                   23.432(12)
_cell_angle_alpha                79.032(12)
_cell_angle_beta                 87.963(16)
_cell_angle_gamma                78.447(12)
_cell_volume                     1192.6(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3326
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      22.50

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_F_000             476
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.075
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_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
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14405
_diffrn_reflns_av_unetI/netI     0.1059
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.327
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             4046
_reflns_number_gt                2311
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1000P)²+1.2494P] 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         4046
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1645
_refine_ls_R_factor_gt           0.0939
_refine_ls_wR_factor_ref         0.2434
_refine_ls_wR_factor_gt          0.2176
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
C1 C 0.6252(8) 0.2027(6) 0.2583(2) 0.0528(13) Uani 1 1 d . . . . .
H1 H 0.7280 0.2579 0.2368 0.063 Uiso 1 1 calc R U . . .
C2 C 0.6913(9) 0.0457(6) 0.2761(2) 0.0626(15) Uani 1 1 d . . . . .
H2 H 0.8393 -0.0042 0.2667 0.075 Uiso 1 1 calc R U . . .
C3 C 0.5403(10) -0.0367(6) 0.3076(2) 0.0595(14) Uani 1 1 d . . . . .
H3 H 0.5863 -0.1419 0.3193 0.071 Uiso 1 1 calc R U . . .
C4 C 0.3229(9) 0.0354(5) 0.3218(2) 0.0588(14) Uani 1 1 d . . . . .
H4 H 0.2200 -0.0205 0.3428 0.071 Uiso 1 1 calc R U . . .
C5 C 0.2569(8) 0.1909(5) 0.3049(2) 0.0499(12) Uani 1 1 d . . . . .
H5 H 0.1097 0.2398 0.3153 0.060 Uiso 1 1 calc R U . . .
C6 C 0.4052(7) 0.2764(5) 0.27263(17) 0.0384(11) Uani 1 1 d . . . . .
C7 C 0.3193(7) 0.4492(5) 0.25804(19) 0.0430(11) Uani 1 1 d . . . . .
C8 C 0.2946(7) 0.5262(5) 0.30942(17) 0.0359(10) Uani 1 1 d . . . . .
C9 C 0.4802(7) 0.5018(5) 0.34818(18) 0.0429(11) Uani 1 1 d . . . . .
H9 H 0.6237 0.4430 0.3403 0.051 Uiso 1 1 calc R U . . .
C10 C 0.4552(7) 0.5629(5) 0.39769(18) 0.0423(11) Uani 1 1 d . . . . .
H10 H 0.5835 0.5465 0.4223 0.051 Uiso 1 1 calc R U . . .
C11 C 0.2427(7) 0.6489(5) 0.41212(17) 0.0357(10) Uani 1 1 d . . . . .
C12 C 0.0580(8) 0.6730(5) 0.37346(18) 0.0430(11) Uani 1 1 d . . . . .
H12 H -0.0860 0.7301 0.3819 0.052 Uiso 1 1 calc R U . . .
C13 C 0.0809(8) 0.6147(5) 0.32269(18) 0.0439(11) Uani 1 1 d . . . . .
H13 H -0.0457 0.6344 0.2974 0.053 Uiso 1 1 calc R U . . .
C14 C 0.2132(7) 0.7137(5) 0.46638(17) 0.0388(11) Uani 1 1 d . . . . .
C15 C 0.0224(8) 0.6986(5) 0.50227(19) 0.0512(12) Uani 1 1 d . . . . .
H15 H -0.0890 0.6478 0.4921 0.061 Uiso 1 1 calc R U . . .
C16 C -0.0068(9) 0.7566(6) 0.5526(2) 0.0607(14) Uani 1 1 d . . . . .
H16 H -0.1362 0.7448 0.5762 0.073 Uiso 1 1 calc R U . . .
C17 C 0.1581(10) 0.8327(6) 0.5678(2) 0.0621(15) Uani 1 1 d . . . . .
H17 H 0.1397 0.8725 0.6018 0.074 Uiso 1 1 calc R U . . .
C18 C 0.3462(10) 0.8496(5) 0.5333(2) 0.0593(14) Uani 1 1 d . . . . .
H18 H 0.4562 0.9016 0.5435 0.071 Uiso 1 1 calc R U . . .
C19 C 0.3753(8) 0.7895(5) 0.48276(19) 0.0513(12) Uani 1 1 d . . . . .
H19 H 0.5062 0.8005 0.4596 0.062 Uiso 1 1 calc R U . . .
C20 C 0.2948(8) 0.7921(5) 0.19587(18) 0.0464(12) Uani 1 1 d . . . . .
H20 H 0.4345 0.7586 0.2167 0.056 Uiso 1 1 calc R U . . .
C21 C 0.2158(10) 0.9472(5) 0.1761(2) 0.0578(14) Uani 1 1 d . . . . .
H21 H 0.3037 1.0170 0.1829 0.069 Uiso 1 1 calc R U . . .
C22 C 0.0065(9) 0.9974(6) 0.1462(2) 0.0579(14) Uani 1 1 d . . . . .
H22 H -0.0495 1.1015 0.1340 0.069 Uiso 1 1 calc R U . . .
C23 C -0.1186(10) 0.8947(6) 0.1346(2) 0.0621(14) Uani 1 1 d . . . . .
H23 H -0.2586 0.9291 0.1140 0.075 Uiso 1 1 calc R U . . .
C24 C -0.0379(8) 0.7382(6) 0.1536(2) 0.0530(13) Uani 1 1 d . . . . .
H24 H -0.1231 0.6687 0.1451 0.064 Uiso 1 1 calc R U . . .
C25 C 0.1684(8) 0.6867(5) 0.18495(18) 0.0414(11) Uani 1 1 d . . . . .
C26 C 0.2564(8) 0.5187(5) 0.20399(19) 0.0454(11) Uani 1 1 d . . . . .
C27 C 0.2561(9) 0.4241(5) 0.15672(18) 0.0443(11) Uani 1 1 d . . . . .
C28 C 0.5036(8) 0.3404(5) 0.07479(18) 0.0410(11) Uani 1 1 d . . . . .
C29 C 0.7057(8) 0.3634(6) 0.0445(2) 0.0532(13) Uani 1 1 d . . . . .
H29 H 0.8035 0.4192 0.0577 0.064 Uiso 1 1 calc R U . . .
C30 C 0.7627(9) 0.3043(6) -0.0052(2) 0.0600(14) Uani 1 1 d . . . . .
H30 H 0.8973 0.3219 -0.0257 0.072 Uiso 1 1 calc R U . . .
C31 C 0.6217(10) 0.2194(6) -0.0247(2) 0.0628(15) Uani 1 1 d . . . . .
H31 H 0.6609 0.1781 -0.0579 0.075 Uiso 1 1 calc R U . . .
C32 C 0.4228(10) 0.1966(6) 0.0058(2) 0.0636(14) Uani 1 1 d . . . . .
H32 H 0.3264 0.1402 -0.0076 0.076 Uiso 1 1 calc R U . . .
C33 C 0.3607(9) 0.2550(5) 0.05583(19) 0.0512(12) Uani 1 1 d . . . . .
H33 H 0.2259 0.2371 0.0762 0.061 Uiso 1 1 calc R U . . .
N1 N 0.4542(7) 0.4053(4) 0.12573(15) 0.0480(10) Uani 1 1 d . . . . .
H1A H 0.5685 0.4372 0.1385 0.058 Uiso 1 1 calc R U . . .
O1 O 0.0788(6) 0.3802(4) 0.14717(14) 0.0617(10) 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 C6 1.383(6) . ?
C1 C2 1.388(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.372(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.365(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.526(6) . ?
C7 C26 1.331(6) . ?
C7 C8 1.492(6) . ?
C8 C9 1.392(6) . ?
C8 C13 1.399(6) . ?
C9 C10 1.370(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.393(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(6) . ?
C11 C14 1.491(6) . ?
C12 C13 1.383(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C19 1.378(6) . ?
C14 C15 1.382(6) . ?
C15 C16 1.372(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.354(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.387(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C25 1.384(6) . ?
C20 C21 1.386(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.377(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.364(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.396(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.381(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.496(6) . ?
C26 C27 1.526(6) . ?
C27 O1 1.220(5) . ?
C27 N1 1.340(6) . ?
C28 C33 1.381(6) . ?
C28 C29 1.384(6) . ?
C28 N1 1.425(5) . ?
C29 C30 1.375(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.376(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.368(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.385(6) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
N1 H1A 0.8600 . ?

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
C6 C1 C2 119.4(5) . . ?
C6 C1 H1 120.3 . . ?
C2 C1 H1 120.3 . . ?
C3 C2 C1 120.7(5) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.6(5) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 121.3(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 118.8(4) . . ?
C1 C6 C7 123.8(4) . . ?
C5 C6 C7 117.3(4) . . ?
C26 C7 C8 124.8(4) . . ?
C26 C7 C6 120.7(4) . . ?
C8 C7 C6 114.3(4) . . ?
C9 C8 C13 117.9(4) . . ?
C9 C8 C7 120.5(4) . . ?
C13 C8 C7 121.4(4) . . ?
C10 C9 C8 121.2(4) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 121.7(4) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C12 C11 C10 117.0(4) . . ?
C12 C11 C14 121.0(4) . . ?
C10 C11 C14 122.0(4) . . ?
C13 C12 C11 122.2(4) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C12 C13 C8 120.0(4) . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C19 C14 C15 117.7(4) . . ?
C19 C14 C11 121.4(4) . . ?
C15 C14 C11 120.9(4) . . ?
C16 C15 C14 121.7(5) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 119.3(5) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.1(5) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C14 C19 C18 121.0(4) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C25 C20 C21 120.8(5) . . ?
C25 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 119.7(5) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 120.1(5) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.4(5) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 120.0(5) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C20 118.9(4) . . ?
C24 C25 C26 119.6(4) . . ?
C20 C25 C26 121.4(4) . . ?
C7 C26 C25 125.2(4) . . ?
C7 C26 C27 119.9(4) . . ?
C25 C26 C27 114.9(4) . . ?
O1 C27 N1 124.9(4) . . ?
O1 C27 C26 120.0(4) . . ?
N1 C27 C26 114.8(4) . . ?
C33 C28 C29 119.9(4) . . ?
C33 C28 N1 122.6(4) . . ?
C29 C28 N1 117.5(4) . . ?
C30 C29 C28 120.3(5) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 120.4(5) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C32 C31 C30 118.9(5) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C31 C32 C33 122.0(5) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C28 C33 C32 118.5(5) . . ?
C28 C33 H33 120.8 . . ?
C32 C33 H33 120.8 . . ?
C27 N1 C28 129.6(4) . . ?
C27 N1 H1A 115.2 . . ?
C28 N1 H1A 115.2 . . ?

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
C6 C1 C2 C3 0.2(7) . . . . ?
C1 C2 C3 C4 -0.1(8) . . . . ?
C2 C3 C4 C5 -0.6(7) . . . . ?
C3 C4 C5 C6 1.2(7) . . . . ?
C2 C1 C6 C5 0.3(6) . . . . ?
C2 C1 C6 C7 176.7(4) . . . . ?
C4 C5 C6 C1 -1.1(7) . . . . ?
C4 C5 C6 C7 -177.7(4) . . . . ?
C1 C6 C7 C26 75.2(6) . . . . ?
C5 C6 C7 C26 -108.4(5) . . . . ?
C1 C6 C7 C8 -109.7(5) . . . . ?
C5 C6 C7 C8 66.7(5) . . . . ?
C26 C7 C8 C9 -133.0(5) . . . . ?
C6 C7 C8 C9 52.1(5) . . . . ?
C26 C7 C8 C13 52.1(6) . . . . ?
C6 C7 C8 C13 -122.8(4) . . . . ?
C13 C8 C9 C10 -0.2(6) . . . . ?
C7 C8 C9 C10 -175.4(4) . . . . ?
C8 C9 C10 C11 1.5(7) . . . . ?
C9 C10 C11 C12 -1.4(6) . . . . ?
C9 C10 C11 C14 179.0(4) . . . . ?
C10 C11 C12 C13 0.1(6) . . . . ?
C14 C11 C12 C13 179.7(4) . . . . ?
C11 C12 C13 C8 1.1(7) . . . . ?
C9 C8 C13 C12 -1.0(6) . . . . ?
C7 C8 C13 C12 174.1(4) . . . . ?
C12 C11 C14 C19 -133.0(5) . . . . ?
C10 C11 C14 C19 46.6(6) . . . . ?
C12 C11 C14 C15 47.5(6) . . . . ?
C10 C11 C14 C15 -132.9(5) . . . . ?
C19 C14 C15 C16 0.1(7) . . . . ?
C11 C14 C15 C16 179.6(4) . . . . ?
C14 C15 C16 C17 0.3(8) . . . . ?
C15 C16 C17 C18 0.0(8) . . . . ?
C16 C17 C18 C19 -0.5(8) . . . . ?
C15 C14 C19 C18 -0.6(7) . . . . ?
C11 C14 C19 C18 179.9(4) . . . . ?
C17 C18 C19 C14 0.8(7) . . . . ?
C25 C20 C21 C22 1.4(7) . . . . ?
C20 C21 C22 C23 -2.1(7) . . . . ?
C21 C22 C23 C24 1.0(7) . . . . ?
C22 C23 C24 C25 0.8(7) . . . . ?
C23 C24 C25 C20 -1.5(6) . . . . ?
C23 C24 C25 C26 -178.7(4) . . . . ?
C21 C20 C25 C24 0.4(6) . . . . ?
C21 C20 C25 C26 177.5(4) . . . . ?
C8 C7 C26 C25 5.0(7) . . . . ?
C6 C7 C26 C25 179.6(4) . . . . ?
C8 C7 C26 C27 -170.9(4) . . . . ?
C6 C7 C26 C27 3.7(6) . . . . ?
C24 C25 C26 C7 -128.8(5) . . . . ?
C20 C25 C26 C7 54.1(6) . . . . ?
C24 C25 C26 C27 47.3(6) . . . . ?
C20 C25 C26 C27 -129.8(4) . . . . ?
C7 C26 C27 O1 91.0(6) . . . . ?
C25 C26 C27 O1 -85.3(5) . . . . ?
C7 C26 C27 N1 -93.5(5) . . . . ?
C25 C26 C27 N1 90.1(5) . . . . ?
C33 C28 C29 C30 1.3(7) . . . . ?
N1 C28 C29 C30 -179.7(4) . . . . ?
C28 C29 C30 C31 -1.2(7) . . . . ?
C29 C30 C31 C32 0.9(8) . . . . ?
C30 C31 C32 C33 -0.7(8) . . . . ?
C29 C28 C33 C32 -1.2(7) . . . . ?
N1 C28 C33 C32 179.9(4) . . . . ?
C31 C32 C33 C28 0.9(7) . . . . ?
O1 C27 N1 C28 3.4(7) . . . . ?
C26 C27 N1 C28 -171.8(4) . . . . ?
C33 C28 N1 C27 -14.2(7) . . . . ?
C29 C28 N1 C27 166.8(4) . . . . ?

_refine_diff_density_max         0.347
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.061



####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2328202'
loop_
_audit_author_name
_audit_author_address
'Xiao-Qiang Hu'
;South Central University for Nationalities
China
;
_audit_update_record             
;
2024-01-25 deposited with the CCDC.	2024-05-29 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            'C35 H27 Cl2 N O2'
_chemical_formula_weight         564.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.4215(8)
_cell_length_b                   27.311(2)
_cell_length_c                   9.5880(7)
_cell_angle_alpha                90
_cell_angle_beta                 112.620(3)
_cell_angle_gamma                90
_cell_volume                     3002.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    1592
_cell_measurement_theta_min      5.25
_cell_measurement_theta_max      44.89

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.188
_shelx_estimated_absorpt_T_min   0.779
_shelx_estimated_absorpt_T_max   0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28276
_diffrn_reflns_av_unetI/netI     0.0874
_diffrn_reflns_av_R_equivalents  0.1654
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.236
_diffrn_reflns_theta_max         66.897
_diffrn_reflns_theta_full        66.897
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             5307
_reflns_number_gt                2642
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0100P)²+3.0000P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0209(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5307
_refine_ls_number_parameters     362
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1771
_refine_ls_R_factor_gt           0.1096
_refine_ls_wR_factor_ref         0.2381
_refine_ls_wR_factor_gt          0.2108
_refine_ls_goodness_of_fit_ref   1.360
_refine_ls_restrained_S_all      1.362
_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
C2 C 0.8674(7) 0.4398(3) 0.9910(9) 0.121(3) Uani 1 1 d . . . . .
H2 H 0.9428 0.4291 1.0096 0.145 Uiso 1 1 calc R U . . .
C3 C 0.7743(8) 0.4083(3) 0.9221(9) 0.120(2) Uani 1 1 d . . . . .
H3 H 0.7863 0.3769 0.8934 0.144 Uiso 1 1 calc R U . . .
C11 C 0.4454(4) 0.64516(19) 0.7608(6) 0.0663(13) Uani 1 1 d . . . . .
C12 C 0.4997(4) 0.6545(2) 0.9162(6) 0.0784(15) Uani 1 1 d . . . . .
H12 H 0.4764 0.6810 0.9587 0.094 Uiso 1 1 calc R U . . .
C14 C 0.3465(4) 0.6765(2) 0.6602(6) 0.0707(14) Uani 1 1 d . . . . .
C17 C 0.0720(6) 0.6206(3) 0.3655(7) 0.113(2) Uani 1 1 d . . . . .
H17 H 0.0310 0.6208 0.2614 0.135 Uiso 1 1 calc R U . . .
C21 C 0.3543(4) 0.7236(2) 0.6433(5) 0.0682(14) Uani 1 1 d . . . . .
C31 C -0.1271(6) 0.8106(3) 0.5202(10) 0.124(3) Uani 1 1 d . . . . .
H31 H -0.1800 0.8107 0.5674 0.149 Uiso 1 1 calc R U . . .
C35 C 0.2562(7) 0.4956(5) 0.5048(14) 0.286(9) Uani 1 1 d D . . . .
H35A H 0.2169 0.4953 0.5748 0.343 Uiso 1 1 calc R U . . .
H35B H 0.2671 0.5296 0.4831 0.343 Uiso 1 1 calc R U . . .
C10 C 0.4834(4) 0.6062(2) 0.7037(6) 0.0761(15) Uani 1 1 d . . . . .
H10 H 0.4494 0.6001 0.6004 0.091 Uiso 1 1 calc R U . . .
C9 C 0.5703(4) 0.5756(2) 0.7936(6) 0.0765(15) Uani 1 1 d . . . . .
H9 H 0.5934 0.5489 0.7515 0.092 Uiso 1 1 calc R U . . .
C28 C 0.2502(4) 0.7529(2) 0.5379(6) 0.0750(15) Uani 1 1 d . . . . .
C8 C 0.6234(4) 0.5847(2) 0.9482(6) 0.0735(14) Uani 1 1 d . . . . .
C15 C 0.2358(4) 0.6471(2) 0.5841(6) 0.0735(15) Uani 1 1 d . . . . .
C13 C 0.5881(5) 0.6239(2) 1.0057(6) 0.0808(16) Uani 1 1 d . . . . .
H13 H 0.6243 0.6305 1.1085 0.097 Uiso 1 1 calc R U . . .
C6 C 0.7382(5) 0.5029(2) 1.0042(6) 0.0823(16) Uani 1 1 d . . . . .
C22 C 0.4613(4) 0.7546(2) 0.7188(6) 0.0718(14) Uani 1 1 d . . . . .
C20 C 0.1956(5) 0.6184(3) 0.6712(7) 0.096(2) Uani 1 1 d . . . . .
H20 H 0.2372 0.6171 0.7751 0.115 Uiso 1 1 calc R U . . .
C16 C 0.1730(5) 0.6483(2) 0.4296(6) 0.0926(18) Uani 1 1 d . . . . .
H16 H 0.1985 0.6676 0.3685 0.111 Uiso 1 1 calc R U . . .
C29 C 0.0588(5) 0.7868(2) 0.5173(7) 0.0794(16) Uani 1 1 d . . . . .
C7 C 0.7219(5) 0.5533(3) 1.0499(7) 0.0948(19) Uani 1 1 d . . . . .
C23 C 0.5674(5) 0.7417(2) 0.7097(7) 0.0890(17) Uani 1 1 d . . . . .
H23 H 0.5735 0.7139 0.6568 0.107 Uiso 1 1 calc R U . . .
C27 C 0.4565(5) 0.7963(2) 0.7961(7) 0.0881(17) Uani 1 1 d . . . . .
H27 H 0.3858 0.8055 0.8003 0.106 Uiso 1 1 calc R U . . .
C5 C 0.6456(5) 0.4711(3) 0.9356(7) 0.0943(18) Uani 1 1 d . . . . .
H5 H 0.5698 0.4815 0.9151 0.113 Uiso 1 1 calc R U . . .
C1 C 0.8506(6) 0.4860(3) 1.0318(8) 0.100(2) Uani 1 1 d . . . . .
H1 H 0.9143 0.5064 1.0783 0.120 Uiso 1 1 calc R U . . .
C34 C 0.0311(5) 0.8129(2) 0.3852(7) 0.0870(17) Uani 1 1 d . . . . .
H34 H 0.0834 0.8146 0.3373 0.104 Uiso 1 1 calc R U . . .
C33 C -0.0747(6) 0.8366(3) 0.3249(8) 0.104(2) Uani 1 1 d . . . . .
H33 H -0.0926 0.8541 0.2355 0.124 Uiso 1 1 calc R U . . .
C24 C 0.6645(6) 0.7719(3) 0.7828(9) 0.109(2) Uani 1 1 d . . . . .
H24 H 0.7354 0.7637 0.7770 0.131 Uiso 1 1 calc R U . . .
C26 C 0.5540(7) 0.8251(3) 0.8679(7) 0.106(2) Uani 1 1 d . . . . .
H26 H 0.5488 0.8530 0.9206 0.127 Uiso 1 1 calc R U . . .
C30 C -0.0202(5) 0.7841(3) 0.5862(7) 0.101(2) Uani 1 1 d . . . . .
H30 H -0.0043 0.7655 0.6732 0.121 Uiso 1 1 calc R U . . .
C19 C 0.0934(5) 0.5911(3) 0.6064(8) 0.110(2) Uani 1 1 d . . . . .
H19 H 0.0667 0.5717 0.6662 0.132 Uiso 1 1 calc R U . . .
C32 C -0.1521(6) 0.8355(3) 0.3895(9) 0.114(2) Uani 1 1 d . . . . .
H32 H -0.2230 0.8517 0.3451 0.136 Uiso 1 1 calc R U . . .
C18 C 0.0332(5) 0.5933(3) 0.4538(8) 0.115(2) Uani 1 1 d . . . . .
H18 H -0.0357 0.5757 0.4100 0.137 Uiso 1 1 calc R U . . .
C25 C 0.6588(7) 0.8119(3) 0.8604(8) 0.111(2) Uani 1 1 d . . . . .
H25 H 0.7252 0.8307 0.9090 0.133 Uiso 1 1 calc R U . . .
C4 C 0.6652(7) 0.4246(3) 0.8977(8) 0.106(2) Uani 1 1 d . . . . .
H4 H 0.6021 0.4036 0.8541 0.127 Uiso 1 1 calc R U . . .
Cl1 Cl 0.3883(3) 0.46873(15) 0.5877(4) 0.2479(19) Uani 1 1 d D . . . .
Cl2 Cl 0.1721(2) 0.46806(16) 0.3454(3) 0.2305(17) Uani 1 1 d D . . . .
N1 N 0.1662(3) 0.76113(17) 0.5910(4) 0.0756(13) Uani 1 1 d . . . . .
H1A H 0.1784 0.7497 0.6793 0.091 Uiso 1 1 calc R U . . .
O1 O 0.7887(4) 0.5696(2) 1.1692(6) 0.144(2) Uani 1 1 d . . . . .
O2 O 0.2478(3) 0.76719(16) 0.4155(4) 0.0918(13) 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
C2 C1 1.361(10) . ?
C2 C3 1.387(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.359(9) . ?
C3 H3 0.9300 . ?
C11 C10 1.361(7) . ?
C11 C12 1.402(7) . ?
C11 C14 1.503(7) . ?
C12 C13 1.383(7) . ?
C12 H12 0.9300 . ?
C14 C21 1.306(7) . ?
C14 C15 1.515(7) . ?
C17 C18 1.347(8) . ?
C17 C16 1.390(8) . ?
C17 H17 0.9300 . ?
C21 C22 1.506(7) . ?
C21 C28 1.526(7) . ?
C31 C32 1.353(10) . ?
C31 C30 1.429(9) . ?
C31 H31 0.9300 . ?
C35 Cl2 1.663(8) . ?
C35 Cl1 1.691(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C10 C9 1.376(7) . ?
C10 H10 0.9300 . ?
C9 C8 1.394(7) . ?
C9 H9 0.9300 . ?
C28 O2 1.226(6) . ?
C28 N1 1.345(6) . ?
C8 C13 1.353(7) . ?
C8 C7 1.505(8) . ?
C15 C16 1.384(7) . ?
C15 C20 1.372(7) . ?
C13 H13 0.9300 . ?
C6 C5 1.388(8) . ?
C6 C1 1.396(7) . ?
C6 C7 1.481(9) . ?
C22 C27 1.372(7) . ?
C22 C23 1.400(7) . ?
C20 C19 1.396(8) . ?
C20 H20 0.9300 . ?
C16 H16 0.9300 . ?
C29 C34 1.377(7) . ?
C29 C30 1.380(7) . ?
C29 N1 1.429(6) . ?
C7 O1 1.211(7) . ?
C23 C24 1.406(8) . ?
C23 H23 0.9300 . ?
C27 C26 1.385(8) . ?
C27 H27 0.9300 . ?
C5 C4 1.368(9) . ?
C5 H5 0.9300 . ?
C1 H1 0.9300 . ?
C34 C33 1.377(7) . ?
C34 H34 0.9300 . ?
C33 C32 1.330(9) . ?
C33 H33 0.9300 . ?
C24 C25 1.340(9) . ?
C24 H24 0.9300 . ?
C26 C25 1.380(9) . ?
C26 H26 0.9300 . ?
C30 H30 0.9300 . ?
C19 C18 1.364(8) . ?
C19 H19 0.9300 . ?
C32 H32 0.9300 . ?
C18 H18 0.9300 . ?
C25 H25 0.9300 . ?
C4 H4 0.9300 . ?
N1 H1A 0.8600 . ?

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
C1 C2 C3 121.3(7) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C3 C2 118.2(8) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C10 C11 C12 118.0(5) . . ?
C10 C11 C14 120.7(5) . . ?
C12 C11 C14 121.3(5) . . ?
C13 C12 C11 119.5(5) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C21 C14 C11 124.0(5) . . ?
C21 C14 C15 123.9(5) . . ?
C11 C14 C15 112.1(5) . . ?
C18 C17 C16 120.2(6) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C14 C21 C22 126.0(5) . . ?
C14 C21 C28 121.0(5) . . ?
C22 C21 C28 113.0(5) . . ?
C32 C31 C30 120.5(7) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
Cl2 C35 Cl1 112.8(5) . . ?
Cl2 C35 H35A 109.0 . . ?
Cl1 C35 H35A 109.0 . . ?
Cl2 C35 H35B 109.0 . . ?
Cl1 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C11 C10 C9 122.2(5) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
C8 C9 C10 119.6(5) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
O2 C28 N1 124.9(5) . . ?
O2 C28 C21 120.2(4) . . ?
N1 C28 C21 114.8(5) . . ?
C9 C8 C13 118.7(5) . . ?
C9 C8 C7 121.4(5) . . ?
C13 C8 C7 119.8(5) . . ?
C16 C15 C20 118.5(5) . . ?
C16 C15 C14 122.5(5) . . ?
C20 C15 C14 119.0(5) . . ?
C12 C13 C8 121.9(5) . . ?
C12 C13 H13 119.0 . . ?
C8 C13 H13 119.0 . . ?
C5 C6 C1 117.9(6) . . ?
C5 C6 C7 122.6(5) . . ?
C1 C6 C7 119.5(6) . . ?
C27 C22 C23 118.7(5) . . ?
C27 C22 C21 120.8(5) . . ?
C23 C22 C21 120.4(5) . . ?
C15 C20 C19 121.1(6) . . ?
C15 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C15 C16 C17 120.1(6) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C34 C29 C30 119.7(6) . . ?
C34 C29 N1 124.4(5) . . ?
C30 C29 N1 115.9(6) . . ?
O1 C7 C6 120.0(6) . . ?
O1 C7 C8 119.5(6) . . ?
C6 C7 C8 120.5(5) . . ?
C24 C23 C22 118.0(6) . . ?
C24 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
C26 C27 C22 121.9(6) . . ?
C26 C27 H27 119.0 . . ?
C22 C27 H27 119.0 . . ?
C4 C5 C6 120.5(6) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C2 C1 C6 120.4(7) . . ?
C2 C1 H1 119.8 . . ?
C6 C1 H1 119.8 . . ?
C29 C34 C33 119.4(6) . . ?
C29 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C32 C33 C34 122.5(7) . . ?
C32 C33 H33 118.8 . . ?
C34 C33 H33 118.8 . . ?
C23 C24 C25 122.5(7) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
C27 C26 C25 119.2(7) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C29 C30 C31 118.2(7) . . ?
C29 C30 H30 120.9 . . ?
C31 C30 H30 120.9 . . ?
C18 C19 C20 118.8(6) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C33 C32 C31 119.6(7) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C17 C18 C19 121.2(6) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C24 C25 C26 119.7(7) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C3 C4 C5 121.7(7) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C28 N1 C29 127.4(5) . . ?
C28 N1 H1A 116.3 . . ?
C29 N1 H1A 116.3 . . ?

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 -0.7(12) . . . . ?
C10 C11 C12 C13 -0.6(8) . . . . ?
C14 C11 C12 C13 178.1(5) . . . . ?
C10 C11 C14 C21 -122.4(6) . . . . ?
C12 C11 C14 C21 59.0(7) . . . . ?
C10 C11 C14 C15 59.2(6) . . . . ?
C12 C11 C14 C15 -119.4(5) . . . . ?
C11 C14 C21 C22 0.4(8) . . . . ?
C15 C14 C21 C22 178.6(5) . . . . ?
C11 C14 C21 C28 179.4(4) . . . . ?
C15 C14 C21 C28 -2.4(8) . . . . ?
C12 C11 C10 C9 1.5(8) . . . . ?
C14 C11 C10 C9 -177.2(5) . . . . ?
C11 C10 C9 C8 -1.1(8) . . . . ?
C14 C21 C28 O2 -105.4(7) . . . . ?
C22 C21 C28 O2 73.8(7) . . . . ?
C14 C21 C28 N1 74.8(7) . . . . ?
C22 C21 C28 N1 -106.0(5) . . . . ?
C10 C9 C8 C13 -0.3(8) . . . . ?
C10 C9 C8 C7 -177.7(5) . . . . ?
C21 C14 C15 C16 53.5(8) . . . . ?
C11 C14 C15 C16 -128.1(6) . . . . ?
C21 C14 C15 C20 -126.4(6) . . . . ?
C11 C14 C15 C20 52.0(7) . . . . ?
C11 C12 C13 C8 -0.8(8) . . . . ?
C9 C8 C13 C12 1.2(8) . . . . ?
C7 C8 C13 C12 178.6(5) . . . . ?
C14 C21 C22 C27 -128.2(6) . . . . ?
C28 C21 C22 C27 52.7(6) . . . . ?
C14 C21 C22 C23 52.7(7) . . . . ?
C28 C21 C22 C23 -126.4(5) . . . . ?
C16 C15 C20 C19 -0.5(9) . . . . ?
C14 C15 C20 C19 179.4(6) . . . . ?
C20 C15 C16 C17 -0.3(9) . . . . ?
C14 C15 C16 C17 179.9(6) . . . . ?
C18 C17 C16 C15 1.5(11) . . . . ?
C5 C6 C7 O1 139.0(7) . . . . ?
C1 C6 C7 O1 -40.3(9) . . . . ?
C5 C6 C7 C8 -41.7(9) . . . . ?
C1 C6 C7 C8 139.0(6) . . . . ?
C9 C8 C7 O1 157.5(6) . . . . ?
C13 C8 C7 O1 -19.9(9) . . . . ?
C9 C8 C7 C6 -21.8(8) . . . . ?
C13 C8 C7 C6 160.8(5) . . . . ?
C27 C22 C23 C24 1.0(8) . . . . ?
C21 C22 C23 C24 -179.8(5) . . . . ?
C23 C22 C27 C26 -1.6(9) . . . . ?
C21 C22 C27 C26 179.3(5) . . . . ?
C1 C6 C5 C4 0.5(9) . . . . ?
C7 C6 C5 C4 -178.9(6) . . . . ?
C3 C2 C1 C6 -0.4(11) . . . . ?
C5 C6 C1 C2 0.5(9) . . . . ?
C7 C6 C1 C2 179.9(6) . . . . ?
C30 C29 C34 C33 0.9(9) . . . . ?
N1 C29 C34 C33 -179.4(5) . . . . ?
C29 C34 C33 C32 0.2(10) . . . . ?
C22 C23 C24 C25 0.3(10) . . . . ?
C22 C27 C26 C25 0.7(10) . . . . ?
C34 C29 C30 C31 -2.5(9) . . . . ?
N1 C29 C30 C31 177.7(6) . . . . ?
C32 C31 C30 C29 3.3(11) . . . . ?
C15 C20 C19 C18 0.1(11) . . . . ?
C34 C33 C32 C31 0.6(12) . . . . ?
C30 C31 C32 C33 -2.3(12) . . . . ?
C16 C17 C18 C19 -1.9(13) . . . . ?
C20 C19 C18 C17 1.2(12) . . . . ?
C23 C24 C25 C26 -1.2(11) . . . . ?
C27 C26 C25 C24 0.7(11) . . . . ?
C2 C3 C4 C5 1.7(11) . . . . ?
C6 C5 C4 C3 -1.6(11) . . . . ?
O2 C28 N1 C29 1.1(10) . . . . ?
C21 C28 N1 C29 -179.2(5) . . . . ?
C34 C29 N1 C28 -8.8(9) . . . . ?
C30 C29 N1 C28 170.9(6) . . . . ?

_refine_diff_density_max         0.407
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.078



####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2328203'
loop_
_audit_author_name
_audit_author_address
'Xiao-Qiang Hu'
;South Central University for Nationalities
China
;
_audit_update_record             
;
2024-01-25 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H23 N O3'
_chemical_formula_weight         433.48

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/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.302(13)
_cell_length_b                   22.17(3)
_cell_length_c                   9.910(11)
_cell_angle_alpha                90
_cell_angle_beta                 107.88(3)
_cell_angle_gamma                90
_cell_volume                     2363(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4948
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      19.50

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_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
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45249
_diffrn_reflns_av_unetI/netI     0.0889
_diffrn_reflns_av_R_equivalents  0.1161
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.105
_diffrn_reflns_theta_max         25.306
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4255
_reflns_number_gt                1963
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1289P)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         4255
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1835
_refine_ls_R_factor_gt           0.0734
_refine_ls_wR_factor_ref         0.2335
_refine_ls_wR_factor_gt          0.1792
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_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
C1 C 0.9748(4) 0.30321(18) 0.4060(4) 0.0811(11) Uani 1 1 d . . . . .
H1 H 0.954982 0.339018 0.355163 0.097 Uiso 1 1 calc R U . . .
C2 C 1.0952(4) 0.2816(2) 0.4445(5) 0.0963(13) Uani 1 1 d . . . . .
H2 H 1.155966 0.303113 0.419359 0.116 Uiso 1 1 calc R U . . .
C3 C 1.1263(4) 0.2289(2) 0.5195(5) 0.0949(13) Uani 1 1 d . . . . .
H3 H 1.207776 0.214903 0.545942 0.114 Uiso 1 1 calc R U . . .
C4 C 1.0378(4) 0.19756(19) 0.5547(4) 0.0887(12) Uani 1 1 d . . . . .
H4 H 1.058588 0.161842 0.605710 0.106 Uiso 1 1 calc R U . . .
C5 C 0.9165(4) 0.21812(17) 0.5154(4) 0.0782(11) Uani 1 1 d . . . . .
H5 H 0.856160 0.195459 0.538390 0.094 Uiso 1 1 calc R U . . .
C6 C 0.8836(3) 0.27169(15) 0.4428(3) 0.0617(9) Uani 1 1 d . . . . .
C7 C 0.7525(3) 0.29376(16) 0.4004(3) 0.0610(9) Uani 1 1 d . . . . .
C8 C 0.6575(3) 0.24880(15) 0.3214(3) 0.0626(9) Uani 1 1 d . . . . .
C9 C 0.4890(3) 0.18406(17) 0.3440(3) 0.0654(9) Uani 1 1 d . . . . .
C10 C 0.3674(4) 0.1998(2) 0.3243(4) 0.0889(12) Uani 1 1 d . . . . .
H10 H 0.348059 0.239116 0.342947 0.107 Uiso 1 1 calc R U . . .
C11 C 0.2730(4) 0.1576(3) 0.2767(4) 0.1002(14) Uani 1 1 d . . . . .
H11 H 0.190650 0.168656 0.262383 0.120 Uiso 1 1 calc R U . . .
C12 C 0.3017(5) 0.1001(3) 0.2513(4) 0.1022(15) Uani 1 1 d . . . . .
H12 H 0.238820 0.071553 0.220795 0.123 Uiso 1 1 calc R U . . .
C13 C 0.4221(5) 0.0839(2) 0.2702(5) 0.1006(13) Uani 1 1 d . . . . .
H13 H 0.440705 0.044440 0.251833 0.121 Uiso 1 1 calc R U . . .
C14 C 0.5173(4) 0.12599(19) 0.3169(4) 0.0825(11) Uani 1 1 d . . . . .
H14 H 0.599376 0.114899 0.329532 0.099 Uiso 1 1 calc R U . . .
C15 C 0.7178(3) 0.34937(16) 0.4300(3) 0.0626(9) Uani 1 1 d . . . . .
C16 C 0.5865(3) 0.37045(16) 0.3676(3) 0.0691(10) Uani 1 1 d . . . . .
C17 C 0.5288(4) 0.37158(17) 0.2232(4) 0.0826(11) Uani 1 1 d . . . . .
H17 H 0.572586 0.359272 0.162414 0.099 Uiso 1 1 calc R U . . .
C18 C 0.4074(4) 0.3906(2) 0.1672(5) 0.1023(14) Uani 1 1 d . . . . .
H18 H 0.371026 0.391800 0.069369 0.123 Uiso 1 1 calc R U . . .
C19 C 0.3407(4) 0.4077(2) 0.2533(6) 0.1169(16) Uani 1 1 d . . . . .
H19 H 0.258322 0.419759 0.215535 0.140 Uiso 1 1 calc R U . . .
C20 C 0.3966(5) 0.4068(3) 0.3963(5) 0.139(2) Uani 1 1 d . . . . .
H20 H 0.351842 0.418659 0.456413 0.167 Uiso 1 1 calc R U . . .
C21 C 0.5179(4) 0.3886(2) 0.4531(4) 0.1130(16) Uani 1 1 d . . . . .
H21 H 0.554220 0.388572 0.551017 0.136 Uiso 1 1 calc R U . . .
C22 C 0.8041(3) 0.39168(15) 0.5289(3) 0.0611(9) Uani 1 1 d . . . . .
C23 C 0.8054(4) 0.45276(18) 0.4936(4) 0.0800(11) Uani 1 1 d . . . . .
H23 H 0.752884 0.466382 0.407151 0.096 Uiso 1 1 calc R U . . .
C24 C 0.8822(4) 0.49258(17) 0.5838(4) 0.0836(11) Uani 1 1 d . . . . .
H24 H 0.881384 0.532904 0.557626 0.100 Uiso 1 1 calc R U . . .
C25 C 0.9621(3) 0.47407(15) 0.7147(4) 0.0679(10) Uani 1 1 d . . . . .
C26 C 0.9604(3) 0.41407(16) 0.7517(4) 0.0720(10) Uani 1 1 d . . . . .
H26 H 1.012643 0.400672 0.838515 0.086 Uiso 1 1 calc R U . . .
C27 C 0.8813(3) 0.37360(16) 0.6601(4) 0.0707(10) Uani 1 1 d . . . . .
H27 H 0.880081 0.333538 0.687557 0.085 Uiso 1 1 calc R U . . .
C28 C 1.0468(4) 0.5187(2) 0.8068(5) 0.0846(11) Uani 1 1 d . . . . .
C29 C 1.2225(5) 0.5372(2) 0.9992(6) 0.148(2) Uani 1 1 d . . . . .
H29A H 1.297446 0.515865 1.047479 0.222 Uiso 1 1 calc R U . . .
H29B H 1.189793 0.555922 1.067607 0.222 Uiso 1 1 calc R U . . .
H29C H 1.240426 0.567657 0.939341 0.222 Uiso 1 1 calc R U . . .
N1 N 0.5856(3) 0.22746(13) 0.3962(3) 0.0697(8) Uani 1 1 d . . . . .
H1A H 0.598583 0.240795 0.481015 0.084 Uiso 1 1 calc R U . . .
O1 O 0.6504(2) 0.23163(11) 0.2017(2) 0.0798(8) Uani 1 1 d . . . . .
O2 O 1.0373(4) 0.57162(16) 0.7875(4) 0.1515(16) Uani 1 1 d . . . . .
O3 O 1.1314(3) 0.49520(13) 0.9132(4) 0.1201(12) 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 1.381(5) . ?
C1 C6 1.384(5) . ?
C2 C3 1.371(6) . ?
C3 C4 1.348(6) . ?
C4 C5 1.382(5) . ?
C5 C6 1.379(5) . ?
C6 C7 1.493(5) . ?
C7 C15 1.353(5) . ?
C7 C8 1.498(5) . ?
C8 O1 1.224(4) . ?
C8 N1 1.343(4) . ?
C9 C10 1.373(5) . ?
C9 C14 1.373(5) . ?
C9 N1 1.428(4) . ?
C10 C11 1.388(5) . ?
C11 C12 1.359(6) . ?
C12 C13 1.363(6) . ?
C13 C14 1.392(6) . ?
C15 C22 1.485(5) . ?
C15 C16 1.497(5) . ?
C16 C21 1.372(5) . ?
C16 C17 1.379(5) . ?
C17 C18 1.378(5) . ?
C18 C19 1.354(6) . ?
C19 C20 1.364(6) . ?
C20 C21 1.373(6) . ?
C22 C27 1.384(5) . ?
C22 C23 1.399(5) . ?
C23 C24 1.362(5) . ?
C24 C25 1.395(5) . ?
C25 C26 1.381(5) . ?
C25 C28 1.481(6) . ?
C26 C27 1.389(5) . ?
C28 O2 1.188(5) . ?
C28 O3 1.295(5) . ?
C29 O3 1.455(5) . ?

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 120.2(4) . . ?
C3 C2 C1 120.7(4) . . ?
C4 C3 C2 119.5(4) . . ?
C3 C4 C5 120.5(4) . . ?
C6 C5 C4 121.1(4) . . ?
C5 C6 C1 118.0(3) . . ?
C5 C6 C7 120.9(3) . . ?
C1 C6 C7 121.1(3) . . ?
C15 C7 C6 124.5(3) . . ?
C15 C7 C8 120.7(3) . . ?
C6 C7 C8 114.8(3) . . ?
O1 C8 N1 123.7(3) . . ?
O1 C8 C7 122.4(3) . . ?
N1 C8 C7 113.8(3) . . ?
C10 C9 C14 119.6(4) . . ?
C10 C9 N1 120.1(4) . . ?
C14 C9 N1 120.3(4) . . ?
C9 C10 C11 120.5(4) . . ?
C12 C11 C10 119.6(4) . . ?
C11 C12 C13 120.5(4) . . ?
C12 C13 C14 120.4(4) . . ?
C9 C14 C13 119.4(4) . . ?
C7 C15 C22 122.9(3) . . ?
C7 C15 C16 120.8(3) . . ?
C22 C15 C16 116.3(3) . . ?
C21 C16 C17 117.3(3) . . ?
C21 C16 C15 120.8(3) . . ?
C17 C16 C15 121.8(3) . . ?
C18 C17 C16 121.2(4) . . ?
C19 C18 C17 120.6(4) . . ?
C18 C19 C20 118.7(4) . . ?
C19 C20 C21 121.1(4) . . ?
C16 C21 C20 121.0(4) . . ?
C27 C22 C23 117.6(3) . . ?
C27 C22 C15 122.3(3) . . ?
C23 C22 C15 120.1(3) . . ?
C24 C23 C22 121.1(3) . . ?
C23 C24 C25 121.3(3) . . ?
C26 C25 C24 118.2(3) . . ?
C26 C25 C28 122.6(4) . . ?
C24 C25 C28 119.2(4) . . ?
C25 C26 C27 120.5(3) . . ?
C22 C27 C26 121.3(3) . . ?
O2 C28 O3 122.4(4) . . ?
O2 C28 C25 123.4(5) . . ?
O3 C28 C25 114.2(4) . . ?
C8 N1 C9 124.2(3) . . ?
C28 O3 C29 115.6(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
C6 C1 C2 C3 0.0(6) . . . . ?
C1 C2 C3 C4 0.7(7) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C3 C4 C5 C6 -1.6(6) . . . . ?
C4 C5 C6 C1 2.2(5) . . . . ?
C4 C5 C6 C7 179.9(3) . . . . ?
C2 C1 C6 C5 -1.4(5) . . . . ?
C2 C1 C6 C7 -179.1(3) . . . . ?
C5 C6 C7 C15 127.5(4) . . . . ?
C1 C6 C7 C15 -54.9(5) . . . . ?
C5 C6 C7 C8 -51.9(4) . . . . ?
C1 C6 C7 C8 125.7(3) . . . . ?
C15 C7 C8 O1 112.9(4) . . . . ?
C6 C7 C8 O1 -67.7(4) . . . . ?
C15 C7 C8 N1 -70.0(4) . . . . ?
C6 C7 C8 N1 109.5(3) . . . . ?
C14 C9 C10 C11 -0.2(5) . . . . ?
N1 C9 C10 C11 -178.5(3) . . . . ?
C9 C10 C11 C12 0.8(6) . . . . ?
C10 C11 C12 C13 -1.0(7) . . . . ?
C11 C12 C13 C14 0.5(7) . . . . ?
C10 C9 C14 C13 -0.3(5) . . . . ?
N1 C9 C14 C13 178.0(3) . . . . ?
C12 C13 C14 C9 0.1(6) . . . . ?
C6 C7 C15 C22 -10.5(5) . . . . ?
C8 C7 C15 C22 168.9(3) . . . . ?
C6 C7 C15 C16 172.1(3) . . . . ?
C8 C7 C15 C16 -8.6(4) . . . . ?
C7 C15 C16 C21 122.3(4) . . . . ?
C22 C15 C16 C21 -55.3(5) . . . . ?
C7 C15 C16 C17 -56.6(5) . . . . ?
C22 C15 C16 C17 125.8(4) . . . . ?
C21 C16 C17 C18 0.5(6) . . . . ?
C15 C16 C17 C18 179.4(4) . . . . ?
C16 C17 C18 C19 -1.3(7) . . . . ?
C17 C18 C19 C20 1.3(8) . . . . ?
C18 C19 C20 C21 -0.5(9) . . . . ?
C17 C16 C21 C20 0.3(7) . . . . ?
C15 C16 C21 C20 -178.6(5) . . . . ?
C19 C20 C21 C16 -0.4(9) . . . . ?
C7 C15 C22 C27 -46.2(5) . . . . ?
C16 C15 C22 C27 131.3(3) . . . . ?
C7 C15 C22 C23 136.8(3) . . . . ?
C16 C15 C22 C23 -45.6(4) . . . . ?
C27 C22 C23 C24 1.7(5) . . . . ?
C15 C22 C23 C24 178.8(3) . . . . ?
C22 C23 C24 C25 -0.2(6) . . . . ?
C23 C24 C25 C26 -0.7(5) . . . . ?
C23 C24 C25 C28 177.9(4) . . . . ?
C24 C25 C26 C27 0.2(5) . . . . ?
C28 C25 C26 C27 -178.4(3) . . . . ?
C23 C22 C27 C26 -2.2(5) . . . . ?
C15 C22 C27 C26 -179.3(3) . . . . ?
C25 C26 C27 C22 1.3(5) . . . . ?
C26 C25 C28 O2 -168.4(4) . . . . ?
C24 C25 C28 O2 13.0(6) . . . . ?
C26 C25 C28 O3 10.1(5) . . . . ?
C24 C25 C28 O3 -168.5(4) . . . . ?
O1 C8 N1 C9 -2.6(5) . . . . ?
C7 C8 N1 C9 -179.7(3) . . . . ?
C10 C9 N1 C8 -114.7(4) . . . . ?
C14 C9 N1 C8 67.0(4) . . . . ?
O2 C28 O3 C29 -6.4(7) . . . . ?
C25 C28 O3 C29 175.1(4) . . . . ?

_refine_diff_density_max         0.250
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.084



