# 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. 
# 
#######################################################################

data_zxj_zsn1
_database_code_depnum_ccdc_archive 'CCDC 2426637'
loop_
_audit_author_name
_audit_author_address
'ZHAO xiaojing'
;Yunnan Minzu University
China
;
_audit_update_record             
;
2025-02-25 deposited with the CCDC.	2025-12-10 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C30 H24 N4 O2, 2(C H Cl3)'
_chemical_formula_sum            'C32 H26 Cl6 N4 O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         711.27
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   11.5859(2)
_cell_length_b                   16.1437(4)
_cell_length_c                   17.9952(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3365.81(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9907
_cell_measurement_theta_min      3.6783
_cell_measurement_theta_max      68.1851
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456

_exptl_absorpt_coefficient_mu    4.948
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.18
_exptl_absorpt_correction_T_max  0.49

_exptl_special_details           
;
;

_diffrn_ambient_temperature      150.(2)

_diffrn_source                   'Ius Diamond'
_diffrn_source_type              Microfocus

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Helixos MX multilayer Optic'

_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            20259
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_theta_min         3.68
_diffrn_reflns_theta_max         68.23
_diffrn_reflns_theta_full        68.23
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             6006
_reflns_number_gt                5758
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0646
_refine_ls_wR_factor_gt          0.1801
_refine_ls_wR_factor_ref         0.1825
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_number_reflns         6006
_refine_ls_number_parameters     399
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1097P)²+3.3611P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.933
_refine_diff_density_min         -0.908
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 2322 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.123(7)

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'

_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl1 0.92916(14) 0.43879(13) 0.50655(8) 0.0589(5) Uani d . . . 1 . .
C C1 0.5424(4) 0.4519(3) 0.5298(2) 0.0239(9) Uani d . . . 1 . .
N N1 0.7857(4) 0.5309(2) 0.3633(2) 0.0280(8) Uani d . . . 1 . .
O O1 0.5142(3) 0.5721(2) 0.73324(18) 0.0308(7) Uani d . . . 1 . .
H H1 0.553934 0.548644 0.766127 0.046 Uiso calc U . R 1 . .
Cl Cl2 0.94265(17) 0.44317(19) 0.66576(10) 0.0807(7) Uani d . . . 1 . .
C C2 0.6278(4) 0.4409(3) 0.5837(3) 0.0268(9) Uani d . . . 1 . .
H H2 0.691921 0.406132 0.573362 0.032 Uiso calc U . R 1 . .
N N2 0.8169(3) 0.4545(2) 0.3366(2) 0.0265(8) Uani d . . . 1 . .
O O2 0.6966(4) 0.6728(3) 0.3033(3) 0.0466(10) Uani d . . . 1 . .
Cl Cl3 1.1271(2) 0.51285(15) 0.57776(17) 0.0890(8) Uani d . . . 1 . .
C C3 0.6204(4) 0.4801(3) 0.6520(3) 0.0268(9) Uani d . . . 1 . .
H H3 0.678947 0.471651 0.688176 0.032 Uiso calc U . R 1 . .
N N3 0.5883(4) 0.2507(3) 0.4871(3) 0.0377(10) Uani d . . . 1 . .
Cl Cl4 0.7794(3) 0.79930(17) 0.50406(18) 0.1002(9) Uani d . . . 1 . .
C C4 0.5276(4) 0.5317(3) 0.6677(3) 0.0261(9) Uani d . . . 1 . .
N N4 0.6524(4) 0.5957(3) 0.4446(3) 0.0363(10) Uani d . . . 1 . .
H H4A 0.687464 0.643566 0.438223 0.044 Uiso calc U . R 1 . .
H H4B 0.591812 0.592455 0.473988 0.044 Uiso calc U . R 1 . .
Cl Cl5 0.7937(4) 0.6782(3) 0.6196(2) 0.1410(16) Uani d . . . 1 . .
C C5 0.4426(4) 0.5436(3) 0.6138(3) 0.0294(10) Uani d . . . 1 . .
H H5 0.379054 0.579049 0.623927 0.035 Uiso calc U . R 1 . .
Cl Cl6 0.9969(3) 0.7233(2) 0.5326(2) 0.1158(11) Uani d . . . 1 . .
C C6 0.4503(4) 0.5036(3) 0.5454(3) 0.0277(9) Uani d . . . 1 . .
H H6 0.391815 0.512019 0.509125 0.033 Uiso calc U . R 1 . .
C C9 0.2358(5) 0.4264(4) 0.3304(3) 0.0417(12) Uani d . . . 1 . .
H H9 0.164638 0.43248 0.304749 0.05 Uiso calc U . R 1 . .
C C8 0.2422(5) 0.3785(4) 0.3939(3) 0.0388(12) Uani d . . . 1 . .
H H8 0.175313 0.350742 0.411503 0.047 Uiso calc U . R 1 . .
C C7 0.3463(5) 0.3706(3) 0.4322(3) 0.0342(11) Uani d . . . 1 . .
H H7 0.350006 0.336673 0.475288 0.041 Uiso calc U . R 1 . .
C C10 0.3338(5) 0.4651(4) 0.3050(4) 0.0443(13) Uani d . . . 1 . .
H H10 0.3302 0.496796 0.260505 0.053 Uiso calc U . R 1 . .
C C11 0.4377(5) 0.4590(3) 0.3428(3) 0.0360(11) Uani d . . . 1 . .
H H11 0.504262 0.48671 0.324563 0.043 Uiso calc U . R 1 . .
C C12 0.4443(4) 0.4119(3) 0.4079(2) 0.0271(9) Uani d . . . 1 . .
C C14 0.5777(4) 0.3182(3) 0.4714(3) 0.0263(9) Uani d . . . 1 . .
C C13 0.5571(4) 0.4080(3) 0.4534(2) 0.0244(9) Uani d . . . 1 . .
C C16 0.6922(4) 0.5262(3) 0.4088(3) 0.0261(9) Uani d . . . 1 . .
C C15 0.6603(4) 0.4425(3) 0.4122(2) 0.0239(9) Uani d . . . 1 . .
C C17 0.7414(4) 0.4017(3) 0.3660(2) 0.0247(9) Uani d . . . 1 . .
C C18 0.7547(4) 0.3130(3) 0.3476(2) 0.0246(9) Uani d . . . 1 . .
C C19 0.8531(5) 0.2710(3) 0.3696(3) 0.0314(10) Uani d . . . 1 . .
H H19 0.911473 0.299209 0.396709 0.038 Uiso calc U . R 1 . .
C C20 0.8669(5) 0.1876(3) 0.3522(3) 0.0399(12) Uani d . . . 1 . .
H H20 0.933921 0.158801 0.36817 0.048 Uiso calc U . R 1 . .
C C21 0.7837(6) 0.1468(3) 0.3119(3) 0.0417(13) Uani d . . . 1 . .
H H21 0.793808 0.089995 0.299651 0.05 Uiso calc U . R 1 . .
C C22 0.6861(5) 0.1879(3) 0.2893(4) 0.0420(13) Uani d . . . 1 . .
H H22 0.628672 0.159328 0.261651 0.05 Uiso calc U . R 1 . .
C C23 0.6708(5) 0.2712(3) 0.3067(3) 0.0364(11) Uani d . . . 1 . .
H H23 0.603376 0.299539 0.290684 0.044 Uiso calc U . R 1 . .
C C24 0.8584(5) 0.6005(3) 0.3479(3) 0.0315(10) Uani d . . . 1 . .
C C25 0.9740(5) 0.5940(4) 0.3620(3) 0.0395(12) Uani d . . . 1 . .
H H25 1.00422 0.544846 0.383544 0.047 Uiso calc U . R 1 . .
C C26 1.0475(6) 0.6595(4) 0.3448(4) 0.0491(15) Uani d . . . 1 . .
H H26 1.128087 0.654955 0.353806 0.059 Uiso calc U . R 1 . .
C C27 1.0028(6) 0.7307(4) 0.3149(4) 0.0491(15) Uani d . . . 1 . .
H H27 1.052746 0.775935 0.304493 0.059 Uiso calc U . R 1 . .
C C28 0.8878(6) 0.7377(3) 0.2996(3) 0.0433(13) Uani d . . . 1 . .
H H28 0.858682 0.786888 0.277587 0.052 Uiso calc U . R 1 . .
C C29 0.8130(5) 0.6726(3) 0.3165(3) 0.0371(12) Uani d . . . 1 . .
C C30 0.6484(8) 0.7451(5) 0.2700(6) 0.080(3) Uani d . . . 1 . .
H H30A 0.564023 0.742501 0.273023 0.12 Uiso calc U . R 1 . .
H H30B 0.672019 0.747995 0.217798 0.12 Uiso calc U . R 1 . .
H H30C 0.676033 0.794344 0.296367 0.12 Uiso calc U . R 1 . .
C C31 1.0220(5) 0.4353(4) 0.5828(3) 0.0438(13) Uani d . . . 1 . .
H H31 1.061998 0.380461 0.582553 0.053 Uiso calc U . R 1 . .
C C32 0.8492(7) 0.7096(5) 0.5358(5) 0.065(2) Uani d . . . 1 . .
H H32 0.830701 0.664877 0.499334 0.078 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 C31 . 1.744(6) ?
C1 C6 . 1.385(7) ?
C1 C2 . 1.397(6) ?
C1 C13 . 1.556(6) ?
N1 C16 . 1.359(6) ?
N1 N2 . 1.373(6) ?
N1 C24 . 1.431(6) ?
O1 C4 . 1.357(6) ?
Cl2 C31 . 1.757(6) ?
C2 C3 . 1.384(7) ?
N2 C17 . 1.331(6) ?
O2 C29 . 1.369(8) ?
O2 C30 . 1.426(8) ?
Cl3 C31 . 1.749(7) ?
C3 C4 . 1.389(7) ?
N3 C14 . 1.132(7) ?
Cl4 C32 . 1.754(9) ?
C4 C5 . 1.395(7) ?
N4 C16 . 1.375(6) ?
Cl5 C32 . 1.716(9) ?
C5 C6 . 1.393(7) ?
Cl6 C32 . 1.726(9) ?
C9 C10 . 1.375(9) ?
C9 C8 . 1.381(9) ?
C8 C7 . 1.395(8) ?
C7 C12 . 1.387(7) ?
C10 C11 . 1.387(8) ?
C11 C12 . 1.400(7) ?
C12 C13 . 1.543(7) ?
C14 C13 . 1.504(6) ?
C13 C15 . 1.514(6) ?
C16 C15 . 1.402(6) ?
C15 C17 . 1.417(7) ?
C17 C18 . 1.478(6) ?
C18 C19 . 1.385(7) ?
C18 C23 . 1.393(7) ?
C19 C20 . 1.392(7) ?
C20 C21 . 1.374(9) ?
C21 C22 . 1.373(9) ?
C22 C23 . 1.393(8) ?
C24 C25 . 1.368(8) ?
C24 C29 . 1.398(8) ?
C25 C26 . 1.393(8) ?
C26 C27 . 1.371(10) ?
C27 C28 . 1.365(10) ?
C28 C29 . 1.395(8) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6 C1 C2 . . 118.8(4) ?
C6 C1 C13 . . 122.6(4) ?
C2 C1 C13 . . 118.6(4) ?
C16 N1 N2 . . 111.7(4) ?
C16 N1 C24 . . 129.0(4) ?
N2 N1 C24 . . 118.9(4) ?
C3 C2 C1 . . 121.0(4) ?
C17 N2 N1 . . 105.3(4) ?
C29 O2 C30 . . 117.4(5) ?
C2 C3 C4 . . 120.1(4) ?
O1 C4 C3 . . 123.6(4) ?
O1 C4 C5 . . 117.2(4) ?
C3 C4 C5 . . 119.2(4) ?
C6 C5 C4 . . 120.3(4) ?
C1 C6 C5 . . 120.5(4) ?
C10 C9 C8 . . 119.1(5) ?
C9 C8 C7 . . 120.5(5) ?
C12 C7 C8 . . 120.5(5) ?
C9 C10 C11 . . 121.4(5) ?
C10 C11 C12 . . 119.8(5) ?
C7 C12 C11 . . 118.7(5) ?
C7 C12 C13 . . 120.5(4) ?
C11 C12 C13 . . 120.8(4) ?
N3 C14 C13 . . 176.5(5) ?
C14 C13 C15 . . 109.6(4) ?
C14 C13 C12 . . 106.7(4) ?
C15 C13 C12 . . 113.2(4) ?
C14 C13 C1 . . 105.5(3) ?
C15 C13 C1 . . 110.6(4) ?
C12 C13 C1 . . 110.9(4) ?
N1 C16 N4 . . 120.3(4) ?
N1 C16 C15 . . 106.9(4) ?
N4 C16 C15 . . 132.7(4) ?
C16 C15 C17 . . 104.3(4) ?
C16 C15 C13 . . 125.8(4) ?
C17 C15 C13 . . 129.8(4) ?
N2 C17 C15 . . 111.8(4) ?
N2 C17 C18 . . 117.6(4) ?
C15 C17 C18 . . 130.6(4) ?
C19 C18 C23 . . 119.3(4) ?
C19 C18 C17 . . 119.8(4) ?
C23 C18 C17 . . 120.9(4) ?
C18 C19 C20 . . 120.2(5) ?
C21 C20 C19 . . 120.2(5) ?
C22 C21 C20 . . 120.1(5) ?
C21 C22 C23 . . 120.3(5) ?
C22 C23 C18 . . 119.8(5) ?
C25 C24 C29 . . 120.5(5) ?
C25 C24 N1 . . 118.8(5) ?
C29 C24 N1 . . 120.7(5) ?
C24 C25 C26 . . 120.0(6) ?
C27 C26 C25 . . 119.5(6) ?
C28 C27 C26 . . 121.1(6) ?
C27 C28 C29 . . 120.0(6) ?
O2 C29 C28 . . 124.9(5) ?
O2 C29 C24 . . 116.3(5) ?
C28 C29 C24 . . 118.8(6) ?
Cl1 C31 Cl3 . . 111.4(4) ?
Cl1 C31 Cl2 . . 110.1(3) ?
Cl3 C31 Cl2 . . 110.9(4) ?
Cl5 C32 Cl6 . . 116.0(6) ?
Cl5 C32 Cl4 . . 111.0(5) ?
Cl6 C32 Cl4 . . 109.9(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . 0.8(7) ?
C13 C1 C2 C3 . . . . 178.5(4) ?
C16 N1 N2 C17 . . . . 0.0(5) ?
C24 N1 N2 C17 . . . . 173.5(4) ?
C1 C2 C3 C4 . . . . -0.5(7) ?
C2 C3 C4 O1 . . . . 179.9(4) ?
C2 C3 C4 C5 . . . . -0.2(7) ?
O1 C4 C5 C6 . . . . -179.6(4) ?
C3 C4 C5 C6 . . . . 0.5(7) ?
C2 C1 C6 C5 . . . . -0.5(7) ?
C13 C1 C6 C5 . . . . -178.1(4) ?
C4 C5 C6 C1 . . . . -0.2(7) ?
C10 C9 C8 C7 . . . . 1.0(9) ?
C9 C8 C7 C12 . . . . 1.1(8) ?
C8 C9 C10 C11 . . . . -1.9(10) ?
C9 C10 C11 C12 . . . . 0.6(9) ?
C8 C7 C12 C11 . . . . -2.3(8) ?
C8 C7 C12 C13 . . . . 175.7(4) ?
C10 C11 C12 C7 . . . . 1.5(8) ?
C10 C11 C12 C13 . . . . -176.6(5) ?
C7 C12 C13 C14 . . . . 48.6(6) ?
C11 C12 C13 C14 . . . . -133.4(5) ?
C7 C12 C13 C15 . . . . 169.2(4) ?
C11 C12 C13 C15 . . . . -12.8(6) ?
C7 C12 C13 C1 . . . . -65.8(5) ?
C11 C12 C13 C1 . . . . 112.2(5) ?
C6 C1 C13 C14 . . . . -129.5(5) ?
C2 C1 C13 C14 . . . . 52.9(5) ?
C6 C1 C13 C15 . . . . 112.1(5) ?
C2 C1 C13 C15 . . . . -65.5(5) ?
C6 C1 C13 C12 . . . . -14.4(6) ?
C2 C1 C13 C12 . . . . 168.0(4) ?
N2 N1 C16 N4 . . . . 176.0(4) ?
C24 N1 C16 N4 . . . . 3.4(8) ?
N2 N1 C16 C15 . . . . 0.1(5) ?
C24 N1 C16 C15 . . . . -172.5(5) ?
N1 C16 C15 C17 . . . . -0.2(5) ?
N4 C16 C15 C17 . . . . -175.3(5) ?
N1 C16 C15 C13 . . . . -176.9(4) ?
N4 C16 C15 C13 . . . . 7.9(9) ?
C14 C13 C15 C16 . . . . -156.4(4) ?
C12 C13 C15 C16 . . . . 84.6(6) ?
C1 C13 C15 C16 . . . . -40.6(6) ?
C14 C13 C15 C17 . . . . 27.7(6) ?
C12 C13 C15 C17 . . . . -91.3(6) ?
C1 C13 C15 C17 . . . . 143.5(5) ?
N1 N2 C17 C15 . . . . -0.1(5) ?
N1 N2 C17 C18 . . . . -179.1(4) ?
C16 C15 C17 N2 . . . . 0.2(5) ?
C13 C15 C17 N2 . . . . 176.8(4) ?
C16 C15 C17 C18 . . . . 179.0(5) ?
C13 C15 C17 C18 . . . . -4.4(8) ?
N2 C17 C18 C19 . . . . 63.4(6) ?
C15 C17 C18 C19 . . . . -115.4(6) ?
N2 C17 C18 C23 . . . . -114.9(5) ?
C15 C17 C18 C23 . . . . 66.3(7) ?
C23 C18 C19 C20 . . . . -1.2(8) ?
C17 C18 C19 C20 . . . . -179.6(5) ?
C18 C19 C20 C21 . . . . 1.1(9) ?
C19 C20 C21 C22 . . . . -0.7(9) ?
C20 C21 C22 C23 . . . . 0.3(9) ?
C21 C22 C23 C18 . . . . -0.4(9) ?
C19 C18 C23 C22 . . . . 0.8(8) ?
C17 C18 C23 C22 . . . . 179.2(5) ?
C16 N1 C24 C25 . . . . 122.1(6) ?
N2 N1 C24 C25 . . . . -50.0(6) ?
C16 N1 C24 C29 . . . . -60.3(7) ?
N2 N1 C24 C29 . . . . 127.6(5) ?
C29 C24 C25 C26 . . . . -0.2(9) ?
N1 C24 C25 C26 . . . . 177.4(5) ?
C24 C25 C26 C27 . . . . 1.0(9) ?
C25 C26 C27 C28 . . . . -1.8(10) ?
C26 C27 C28 C29 . . . . 1.8(10) ?
C30 O2 C29 C28 . . . . -0.1(10) ?
C30 O2 C29 C24 . . . . -178.9(7) ?
C27 C28 C29 O2 . . . . -179.6(6) ?
C27 C28 C29 C24 . . . . -0.9(9) ?
C25 C24 C29 O2 . . . . 179.0(5) ?
N1 C24 C29 O2 . . . . 1.4(7) ?
C25 C24 C29 C28 . . . . 0.1(8) ?
N1 C24 C29 C28 . . . . -177.5(5) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1 N2 4_665 0.84 1.96 2.734(5) 152.3 ?
N4 H4A Cl4 . 0.88 2.98 3.756(5) 148.7 ?
C25 H25 Cl1 . 0.95 2.93 3.649(6) 133.4 ?
C31 H31 N3 2_556 1.00 2.48 3.346(8) 144.7 ?
C32 H32 N4 . 1.00 2.55 3.358(9) 138.1 ?



