# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_1
_database_code_depnum_ccdc_archive 'CCDC 2384899'
loop_
_audit_author_name
_audit_author_address
'xu jianxiong'
;Jilin University
China
;
_audit_update_record             
;
2024-09-18 deposited with the CCDC.	2025-02-04 downloaded from the CCDC.
;
_audit_creation_date             2024-07-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H11 Cl N2 O3, 0.5[CHCl3]'
_chemical_formula_sum            'C16.50 H11.50 Cl2.50 N2 O3'
_chemical_formula_weight         374.40
_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 0.0181 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'
Cl Cl 0.3639 0.7018 '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'

_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                   11.5686(2)
_cell_length_b                   9.5602(2)
_cell_length_c                   29.2255(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.4800(10)
_cell_angle_gamma                90
_cell_volume                     3211.64(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    180.00
_cell_measurement_theta_max      62.363
_cell_measurement_theta_min      3.043
_shelx_estimated_absorpt_T_max   0.804
_shelx_estimated_absorpt_T_min   0.658
_exptl_absorpt_coefficient_mu    4.571
_exptl_absorpt_correction_T_max  0.7522
_exptl_absorpt_correction_T_min  0.5293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1202 before and 0.0807 after correction.
The Ratio of minimum to maximum transmission is 0.7037.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            40667
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        62.371
_diffrn_reflns_theta_max         62.371
_diffrn_reflns_theta_min         3.043
_diffrn_ambient_temperature      180.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3820
_reflns_number_total             5099
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.00196(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         5099
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0690P)²+3.4520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1401
_refine_ls_wR_factor_ref         0.1527
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C18(H18), C19(H19), C22(H22), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32)
1.b Idealised Me refined as rotating group:
 C7(H7B,H7A,H7C), C25(H25A,H25B,H25C)
;
_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
Cl1 Cl 0.74889(8) 0.15176(10) 0.42470(3) 0.0559(3) Uani 1 1 d . . . . .
Cl2 Cl 0.73044(10) 0.67321(13) 0.40384(4) 0.0771(4) Uani 1 1 d . . . . .
O1 O 0.4168(2) -0.1594(3) 0.47408(7) 0.0467(6) Uani 1 1 d . . . . .
O2 O 0.2359(2) -0.3743(3) 0.34486(8) 0.0563(7) Uani 1 1 d . . . . .
O3 O 0.2770(2) -0.4609(3) 0.45347(9) 0.0542(7) Uani 1 1 d . . . . .
O4 O 0.4535(2) 0.4069(3) 0.28119(8) 0.0519(6) Uani 1 1 d . . . . .
O5 O 0.2581(3) 0.0744(3) 0.35656(9) 0.0618(7) Uani 1 1 d . . . . .
O6 O 0.3432(3) 0.0937(3) 0.25397(9) 0.0672(8) Uani 1 1 d . . . . .
N1 N 0.4063(2) -0.1815(3) 0.43026(9) 0.0383(6) Uani 1 1 d . . . . .
N2 N 0.3866(2) -0.2262(3) 0.33553(9) 0.0417(7) Uani 1 1 d . . . . .
N3 N 0.4286(2) 0.3475(3) 0.31827(9) 0.0404(7) Uani 1 1 d . . . . .
N4 N 0.3695(2) 0.2350(3) 0.39990(9) 0.0425(7) Uani 1 1 d . . . . .
C1 C 0.6422(3) 0.0417(4) 0.39831(12) 0.0440(8) Uani 1 1 d . . . . .
C2 C 0.5682(3) -0.0235(4) 0.42489(11) 0.0404(8) Uani 1 1 d . . . . .
H2 H 0.5741 -0.0081 0.4572 0.048 Uiso 1 1 calc R U . . .
C3 C 0.4842(3) -0.1127(4) 0.40337(11) 0.0389(8) Uani 1 1 d . . . . .
C4 C 0.4718(3) -0.1377(4) 0.35552(11) 0.0403(8) Uani 1 1 d . . . . .
C5 C 0.5503(3) -0.0682(4) 0.32985(12) 0.0484(9) Uani 1 1 d . . . . .
H5 H 0.5451 -0.0818 0.2975 0.058 Uiso 1 1 calc R U . . .
C6 C 0.6346(3) 0.0192(4) 0.35109(12) 0.0498(9) Uani 1 1 d . . . . .
H6 H 0.6876 0.0643 0.3334 0.060 Uiso 1 1 calc R U . . .
C7 C 0.3712(4) -0.2488(4) 0.28527(11) 0.0537(10) Uani 1 1 d . . . . .
H7B H 0.3006 -0.3039 0.2768 0.081 Uiso 1 1 calc R U . . .
H7A H 0.4387 -0.2992 0.2761 0.081 Uiso 1 1 calc R U . . .
H7C H 0.3642 -0.1582 0.2695 0.081 Uiso 1 1 calc R U . . .
C8 C 0.3122(3) -0.2948(4) 0.36138(11) 0.0417(8) Uani 1 1 d . . . . .
C9 C 0.3267(3) -0.2676(4) 0.41044(11) 0.0393(8) Uani 1 1 d . . . . .
C10 C 0.2505(3) -0.3430(4) 0.44089(11) 0.0401(8) Uani 1 1 d . . . . .
C11 C 0.1444(3) -0.2720(4) 0.45291(11) 0.0375(8) Uani 1 1 d . . . . .
C12 C 0.1042(3) -0.1512(4) 0.43022(13) 0.0480(9) Uani 1 1 d . . . . .
H12 H 0.1472 -0.1100 0.4078 0.058 Uiso 1 1 calc R U . . .
C13 C 0.0012(4) -0.0905(5) 0.44024(16) 0.0625(11) Uani 1 1 d . . . . .
H13 H -0.0268 -0.0081 0.4245 0.075 Uiso 1 1 calc R U . . .
C14 C -0.0608(4) -0.1494(5) 0.47299(16) 0.0628(11) Uani 1 1 d . . . . .
H14 H -0.1319 -0.1081 0.4795 0.075 Uiso 1 1 calc R U . . .
C15 C -0.0199(3) -0.2684(5) 0.49647(14) 0.0609(11) Uani 1 1 d . . . . .
H15 H -0.0618 -0.3072 0.5196 0.073 Uiso 1 1 calc R U . . .
C16 C 0.0821(3) -0.3307(4) 0.48619(12) 0.0496(9) Uani 1 1 d . . . . .
H16 H 0.1096 -0.4134 0.5018 0.059 Uiso 1 1 calc R U . . .
C17 C 0.6238(3) 0.5450(4) 0.40213(12) 0.0465(9) Uani 1 1 d . . . . .
C18 C 0.5961(3) 0.4893(4) 0.44295(12) 0.0484(9) Uani 1 1 d . . . . .
H18 H 0.6349 0.5220 0.4713 0.058 Uiso 1 1 calc R U . . .
C19 C 0.5129(3) 0.3870(4) 0.44308(11) 0.0446(9) Uani 1 1 d . . . . .
H19 H 0.4949 0.3491 0.4715 0.054 Uiso 1 1 calc R U . . .
C20 C 0.4543(3) 0.3382(3) 0.40156(11) 0.0370(8) Uani 1 1 d . . . . .
C21 C 0.4859(3) 0.3965(3) 0.36085(10) 0.0358(7) Uani 1 1 d . . . . .
C22 C 0.5704(3) 0.4996(4) 0.36087(12) 0.0440(8) Uani 1 1 d . . . . .
H22 H 0.5905 0.5375 0.3328 0.053 Uiso 1 1 calc R U . . .
C23 C 0.3527(3) 0.2447(4) 0.31738(11) 0.0401(8) Uani 1 1 d . . . . .
C24 C 0.3232(3) 0.1766(4) 0.35879(12) 0.0435(8) Uani 1 1 d . . . . .
C25 C 0.3287(4) 0.1844(4) 0.44293(12) 0.0542(10) Uani 1 1 d . . . . .
H25A H 0.3928 0.1376 0.4617 0.081 Uiso 1 1 calc R U . . .
H25B H 0.2646 0.1182 0.4356 0.081 Uiso 1 1 calc R U . . .
H25C H 0.3015 0.2638 0.4600 0.081 Uiso 1 1 calc R U . . .
C26 C 0.3005(3) 0.1963(4) 0.27026(12) 0.0452(9) Uani 1 1 d . . . . .
C27 C 0.2007(3) 0.2724(4) 0.24707(11) 0.0422(8) Uani 1 1 d . . . . .
C28 C 0.1418(4) 0.2188(4) 0.20678(13) 0.0562(10) Uani 1 1 d . . . . .
H28 H 0.1689 0.1356 0.1937 0.067 Uiso 1 1 calc R U . . .
C29 C 0.0449(4) 0.2851(5) 0.18571(15) 0.0726(13) Uani 1 1 d . . . . .
H29 H 0.0036 0.2459 0.1588 0.087 Uiso 1 1 calc R U . . .
C30 C 0.0077(4) 0.4077(6) 0.20340(16) 0.0773(14) Uani 1 1 d . . . . .
H30 H -0.0604 0.4521 0.1890 0.093 Uiso 1 1 calc R U . . .
C31 C 0.0679(4) 0.4672(5) 0.24182(15) 0.0739(13) Uani 1 1 d . . . . .
H31 H 0.0443 0.5549 0.2529 0.089 Uiso 1 1 calc R U . . .
C32 C 0.1636(4) 0.3978(4) 0.26428(13) 0.0572(10) Uani 1 1 d . . . . .
H32 H 0.2038 0.4365 0.2915 0.069 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
Cl1 C1 1.735(4) . ?
Cl2 C17 1.735(4) . ?
O1 N1 1.290(3) . ?
O2 C8 1.222(4) . ?
O3 C10 1.214(4) . ?
O4 N3 1.285(3) . ?
O5 C24 1.230(4) . ?
O6 C26 1.219(4) . ?
N1 C3 1.422(4) . ?
N1 C9 1.319(4) . ?
N2 C4 1.378(4) . ?
N2 C7 1.475(4) . ?
N2 C8 1.374(4) . ?
N3 C21 1.422(4) . ?
N3 C23 1.316(4) . ?
N4 C20 1.388(4) . ?
N4 C24 1.378(4) . ?
N4 C25 1.474(4) . ?
C1 C2 1.369(5) . ?
C1 C6 1.390(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(5) . ?
C3 C4 1.410(4) . ?
C4 C5 1.408(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(5) . ?
C6 H6 0.9500 . ?
C7 H7B 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.448(4) . ?
C9 C10 1.505(5) . ?
C10 C11 1.479(5) . ?
C11 C12 1.386(5) . ?
C11 C16 1.392(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.379(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(5) . ?
C17 C22 1.363(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.372(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.402(5) . ?
C20 C21 1.399(5) . ?
C21 C22 1.388(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.449(5) . ?
C23 C26 1.512(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.465(5) . ?
C27 C28 1.390(5) . ?
C27 C32 1.387(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.371(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.370(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.376(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(6) . ?
C32 H32 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
O1 N1 C3 118.6(3) . . ?
O1 N1 C9 121.3(3) . . ?
C9 N1 C3 120.0(3) . . ?
C4 N2 C7 120.8(3) . . ?
C8 N2 C4 121.5(3) . . ?
C8 N2 C7 117.7(3) . . ?
O4 N3 C21 117.7(3) . . ?
O4 N3 C23 121.8(3) . . ?
C23 N3 C21 120.5(3) . . ?
C20 N4 C25 119.8(3) . . ?
C24 N4 C20 121.5(3) . . ?
C24 N4 C25 118.7(3) . . ?
C2 C1 Cl1 118.9(3) . . ?
C2 C1 C6 121.3(3) . . ?
C6 C1 Cl1 119.8(3) . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.2(3) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 N1 119.2(3) . . ?
C2 C3 C4 122.8(3) . . ?
C4 C3 N1 118.0(3) . . ?
N2 C4 C3 120.9(3) . . ?
N2 C4 C5 122.5(3) . . ?
C5 C4 C3 116.7(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.3(3) . . ?
C5 C6 H6 119.9 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7B C7 H7A 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
O2 C8 N2 123.3(3) . . ?
O2 C8 C9 120.0(3) . . ?
N2 C8 C9 116.7(3) . . ?
N1 C9 C8 122.9(3) . . ?
N1 C9 C10 117.8(3) . . ?
C8 C9 C10 119.3(3) . . ?
O3 C10 C9 118.6(3) . . ?
O3 C10 C11 122.8(3) . . ?
C11 C10 C9 118.6(3) . . ?
C12 C11 C10 120.8(3) . . ?
C12 C11 C16 119.9(3) . . ?
C16 C11 C10 119.3(3) . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.9(4) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(4) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.3(4) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.9(4) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 119.9(4) . . ?
C15 C16 H16 120.0 . . ?
C18 C17 Cl2 118.9(3) . . ?
C22 C17 Cl2 120.0(3) . . ?
C22 C17 C18 121.1(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
N4 C20 C19 122.5(3) . . ?
N4 C20 C21 120.3(3) . . ?
C21 C20 C19 117.1(3) . . ?
C20 C21 N3 118.2(3) . . ?
C22 C21 N3 119.6(3) . . ?
C22 C21 C20 122.3(3) . . ?
C17 C22 C21 118.4(3) . . ?
C17 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
N3 C23 C24 122.6(3) . . ?
N3 C23 C26 116.3(3) . . ?
C24 C23 C26 121.0(3) . . ?
O5 C24 N4 122.9(3) . . ?
O5 C24 C23 120.9(3) . . ?
N4 C24 C23 116.2(3) . . ?
N4 C25 H25A 109.5 . . ?
N4 C25 H25B 109.5 . . ?
N4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O6 C26 C23 117.6(3) . . ?
O6 C26 C27 123.5(3) . . ?
C27 C26 C23 118.8(3) . . ?
C28 C27 C26 119.6(3) . . ?
C32 C27 C26 121.4(3) . . ?
C32 C27 C28 118.9(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.5(4) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.1(4) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.7 . . ?
C29 C30 C31 120.7(4) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 120.3 . . ?
C30 C31 C32 119.4(4) . . ?
C32 C31 H31 120.3 . . ?
C27 C32 C31 120.2(4) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?

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
Cl1 C1 C2 C3 -179.2(3) . . . . ?
Cl1 C1 C6 C5 179.9(3) . . . . ?
Cl2 C17 C18 C19 -179.5(3) . . . . ?
Cl2 C17 C22 C21 179.7(3) . . . . ?
O1 N1 C3 C2 -0.4(4) . . . . ?
O1 N1 C3 C4 -180.0(3) . . . . ?
O1 N1 C9 C8 179.8(3) . . . . ?
O1 N1 C9 C10 -1.8(5) . . . . ?
O2 C8 C9 N1 -179.1(3) . . . . ?
O2 C8 C9 C10 2.6(5) . . . . ?
O3 C10 C11 C12 -166.1(3) . . . . ?
O3 C10 C11 C16 11.4(5) . . . . ?
O4 N3 C21 C20 176.2(3) . . . . ?
O4 N3 C21 C22 -3.6(4) . . . . ?
O4 N3 C23 C24 -179.8(3) . . . . ?
O4 N3 C23 C26 2.6(5) . . . . ?
O6 C26 C27 C28 7.3(6) . . . . ?
O6 C26 C27 C32 -172.3(4) . . . . ?
N1 C3 C4 N2 0.1(5) . . . . ?
N1 C3 C4 C5 -179.9(3) . . . . ?
N1 C9 C10 O3 -96.2(4) . . . . ?
N1 C9 C10 C11 85.9(4) . . . . ?
N2 C4 C5 C6 -179.9(3) . . . . ?
N2 C8 C9 N1 0.3(5) . . . . ?
N2 C8 C9 C10 -178.1(3) . . . . ?
N3 C21 C22 C17 179.8(3) . . . . ?
N3 C23 C24 O5 -174.8(3) . . . . ?
N3 C23 C24 N4 6.7(5) . . . . ?
N3 C23 C26 O6 97.5(4) . . . . ?
N3 C23 C26 C27 -83.7(4) . . . . ?
N4 C20 C21 N3 0.3(5) . . . . ?
N4 C20 C21 C22 -179.8(3) . . . . ?
C1 C2 C3 N1 180.0(3) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C2 C1 C6 C5 1.0(6) . . . . ?
C2 C3 C4 N2 -179.5(3) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C3 N1 C9 C8 -1.3(5) . . . . ?
C3 N1 C9 C10 177.1(3) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C4 N2 C8 O2 -179.7(3) . . . . ?
C4 N2 C8 C9 0.9(5) . . . . ?
C4 C5 C6 C1 -0.9(6) . . . . ?
C6 C1 C2 C3 -0.3(5) . . . . ?
C7 N2 C4 C3 178.0(3) . . . . ?
C7 N2 C4 C5 -2.0(5) . . . . ?
C7 N2 C8 O2 1.1(5) . . . . ?
C7 N2 C8 C9 -178.2(3) . . . . ?
C8 N2 C4 C3 -1.1(5) . . . . ?
C8 N2 C4 C5 178.9(3) . . . . ?
C8 C9 C10 O3 82.3(4) . . . . ?
C8 C9 C10 C11 -95.7(4) . . . . ?
C9 N1 C3 C2 -179.4(3) . . . . ?
C9 N1 C3 C4 1.0(5) . . . . ?
C9 C10 C11 C12 11.8(5) . . . . ?
C9 C10 C11 C16 -170.7(3) . . . . ?
C10 C11 C12 C13 176.5(3) . . . . ?
C10 C11 C16 C15 -177.4(3) . . . . ?
C11 C12 C13 C14 0.6(6) . . . . ?
C12 C11 C16 C15 0.1(5) . . . . ?
C12 C13 C14 C15 0.8(6) . . . . ?
C13 C14 C15 C16 -1.7(6) . . . . ?
C14 C15 C16 C11 1.2(6) . . . . ?
C16 C11 C12 C13 -1.0(5) . . . . ?
C17 C18 C19 C20 -0.4(5) . . . . ?
C18 C17 C22 C21 0.8(5) . . . . ?
C18 C19 C20 N4 180.0(3) . . . . ?
C18 C19 C20 C21 1.0(5) . . . . ?
C19 C20 C21 N3 179.3(3) . . . . ?
C19 C20 C21 C22 -0.8(5) . . . . ?
C20 N4 C24 O5 171.4(3) . . . . ?
C20 N4 C24 C23 -10.2(5) . . . . ?
C20 C21 C22 C17 -0.1(5) . . . . ?
C21 N3 C23 C24 0.1(5) . . . . ?
C21 N3 C23 C26 -177.5(3) . . . . ?
C22 C17 C18 C19 -0.5(5) . . . . ?
C23 N3 C21 C20 -3.7(5) . . . . ?
C23 N3 C21 C22 176.4(3) . . . . ?
C23 C26 C27 C28 -171.4(3) . . . . ?
C23 C26 C27 C32 9.0(5) . . . . ?
C24 N4 C20 C19 -172.0(3) . . . . ?
C24 N4 C20 C21 6.9(5) . . . . ?
C24 C23 C26 O6 -80.1(5) . . . . ?
C24 C23 C26 C27 98.7(4) . . . . ?
C25 N4 C20 C19 7.1(5) . . . . ?
C25 N4 C20 C21 -174.0(3) . . . . ?
C25 N4 C24 O5 -7.7(5) . . . . ?
C25 N4 C24 C23 170.7(3) . . . . ?
C26 C23 C24 O5 2.7(5) . . . . ?
C26 C23 C24 N4 -175.8(3) . . . . ?
C26 C27 C28 C29 177.0(4) . . . . ?
C26 C27 C32 C31 -179.4(4) . . . . ?
C27 C28 C29 C30 2.3(7) . . . . ?
C28 C27 C32 C31 1.0(6) . . . . ?
C28 C29 C30 C31 1.3(8) . . . . ?
C29 C30 C31 C32 -3.6(8) . . . . ?
C30 C31 C32 C27 2.5(7) . . . . ?
C32 C27 C28 C29 -3.4(6) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 220 electrons were 
found in a volume of 484Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.5[CHCl3] per formula unit 
which account for 232 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.057 -0.159 0.148 121.0 54.8 '1 CHCl3'
2 -0.057 0.159 0.852 121.0 55.2 '1 CHCl3'
3 -0.057 0.341 0.352 121.0 55.2 '1 CHCl3'
4 0.057 0.659 0.648 121.0 54.8 '1 CHCl3'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
