# Supplementary Information (SI) for RSC Advances.
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2364260'
loop_
_audit_author_name
_audit_author_address
'Behrouz Notash'
;Shahid Beheshti University
Iran
;
_audit_update_record             
;
2024-06-20 deposited with the CCDC.	2025-01-17 downloaded from the CCDC.
;

_vrf_PLAT340_shelx               
;
PROBLEM:  Low Bond Precision on  C-C Bonds ...............    0.01859 Ang.  
RESPONSE: This alert is mainly due to low quality of crystal.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H17 Cl2 N O3'
_chemical_formula_sum            'C25 H17 Cl2 N O3'
_chemical_formula_weight         450.30

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   9.917(2)
_cell_length_b                   13.467(3)
_cell_length_c                   16.340(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2182.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3845
_cell_measurement_theta_min      1.960
_cell_measurement_theta_max      24.996

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_absorpt_coefficient_mu    0.325
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_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      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_reflns_number            6984
_diffrn_reflns_av_unetI/netI     0.1982
_diffrn_reflns_av_R_equivalents  0.1411
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.960
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3845
_reflns_number_gt                1535
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_cell_refinement       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area (Stoe & Cie GmbH, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_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)+(0.0747P)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_abs_structure_details 
;
 Flack x determined using 375 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3845
_refine_ls_number_parameters     239
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.2185
_refine_ls_R_factor_gt           0.0949
_refine_ls_wR_factor_ref         0.2141
_refine_ls_wR_factor_gt          0.1749
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_restrained_S_all      0.937
_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
Cl1 Cl 0.8277(4) 0.9219(3) -0.0489(2) 0.0936(13) Uani 1 1 d . . . . .
Cl2 Cl 1.1890(5) 0.1919(3) 0.1441(3) 0.1261(17) Uani 1 1 d . . . . .
O1 O 0.3546(9) 0.4590(8) 0.2876(6) 0.095(2) Uani 1 1 d . . . . .
H1 H 0.427498 0.446154 0.266429 0.143 Uiso 1 1 calc R U . . .
O2 O 0.5957(10) 0.4873(8) 0.2453(6) 0.100(3) Uani 1 1 d . . . . .
O3 O 0.9774(8) 0.6011(6) -0.0361(5) 0.069(2) Uani 1 1 d . . . . .
N1 N 0.6811(9) 0.7626(6) 0.0807(5) 0.055(3) Uani 1 1 d D . . . .
H1A H 0.648797 0.816578 0.060592 0.066 Uiso 1 1 calc DR U . . .
C1 C 0.3426(16) 0.5571(13) 0.2967(9) 0.095(2) Uani 1 1 d . . . . .
C2 C 0.2294(14) 0.5994(13) 0.3321(8) 0.095(2) Uani 1 1 d . . . . .
H2 H 0.155430 0.559934 0.344983 0.114 Uiso 1 1 calc R U . . .
C3 C 0.2263(15) 0.6941(13) 0.3474(8) 0.095(2) Uani 1 1 d . . . . .
H3 H 0.147806 0.720245 0.369913 0.114 Uiso 1 1 calc R U . . .
C4 C 0.3308(15) 0.7576(12) 0.3326(8) 0.095(2) Uani 1 1 d . . . . .
H4 H 0.325736 0.823764 0.348537 0.114 Uiso 1 1 calc R U . . .
C5 C 0.4442(15) 0.7218(13) 0.2934(9) 0.095(2) Uani 1 1 d . . . . .
H5 H 0.514485 0.764423 0.279861 0.114 Uiso 1 1 calc R U . . .
C6 C 0.4523(15) 0.6194(14) 0.2741(9) 0.095(2) Uani 1 1 d . . . . .
C7 C 0.5660(12) 0.5764(12) 0.2313(8) 0.071(4) Uani 1 1 d . . . . .
C8 C 0.6450(11) 0.6319(8) 0.1727(7) 0.054(2) Uani 1 1 d . . . . .
C9 C 0.6107(11) 0.7197(8) 0.1365(7) 0.054(2) Uani 1 1 d . . . . .
H9 H 0.531335 0.750359 0.153254 0.065 Uiso 1 1 calc R U . . .
C10 C 0.8123(11) 0.7284(8) 0.0476(7) 0.051(3) Uani 1 1 d . . . . .
H10 H 0.805324 0.727096 -0.012192 0.062 Uiso 1 1 calc R U . . .
C11 C 0.8361(11) 0.6234(8) 0.0767(6) 0.047(3) Uani 1 1 d . . . . .
C12 C 0.7622(11) 0.5843(8) 0.1357(7) 0.054(3) Uani 1 1 d . . . . .
H12 H 0.786578 0.521877 0.155079 0.065 Uiso 1 1 calc R U . . .
C13 C 0.9246(12) 0.8013(9) 0.0707(7) 0.054(3) Uani 1 1 d . . . . .
C14 C 0.9386(12) 0.8877(10) 0.0283(8) 0.069(4) Uani 1 1 d . . . . .
C15 C 1.0458(15) 0.9530(9) 0.0452(10) 0.080(4) Uani 1 1 d . . . . .
H15 H 1.056245 1.011142 0.015209 0.096 Uiso 1 1 calc R U . . .
C16 C 1.1337(14) 0.9299(13) 0.1058(12) 0.092(5) Uani 1 1 d . . . . .
H16 H 1.203373 0.973594 0.118179 0.110 Uiso 1 1 calc R U . . .
C17 C 1.1220(14) 0.8443(12) 0.1485(10) 0.084(4) Uani 1 1 d . . . . .
H17 H 1.184616 0.828677 0.188821 0.101 Uiso 1 1 calc R U . . .
C18 C 1.0175(13) 0.7806(10) 0.1322(8) 0.072(4) Uani 1 1 d . . . . .
H18 H 1.008657 0.722674 0.162718 0.086 Uiso 1 1 calc R U . . .
C19 C 0.9395(11) 0.5726(10) 0.0301(7) 0.055(3) Uani 1 1 d . . . . .
C20 C 0.9963(10) 0.4758(9) 0.0619(7) 0.050(3) Uani 1 1 d D . . . .
C21 C 1.0124(13) 0.3986(10) 0.0079(8) 0.070(4) Uani 1 1 d D . . . .
H21 H 0.983103 0.404577 -0.045911 0.084 Uiso 1 1 calc R U . . .
C22 C 1.0364(10) 0.4644(8) 0.1401(8) 0.055(3) Uani 1 1 d D . . . .
H22 H 1.020349 0.514935 0.177666 0.066 Uiso 1 1 calc R U . . .
C23 C 1.1017(11) 0.3779(10) 0.1658(8) 0.068(4) Uani 1 1 d D . . . .
H23 H 1.134803 0.372729 0.218913 0.082 Uiso 1 1 calc R U . . .
C24 C 1.0721(14) 0.3127(10) 0.0342(9) 0.075(4) Uani 1 1 d D . . . .
H24 H 1.083035 0.260228 -0.002224 0.091 Uiso 1 1 calc R U . . .
C25 C 1.1160(13) 0.3027(10) 0.1132(9) 0.070(4) Uani 1 1 d 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
Cl1 C14 1.737(13) . ?
Cl2 C25 1.733(13) . ?
O1 C1 1.335(18) . ?
O1 H1 0.8200 . ?
O2 C7 1.257(15) . ?
O3 C19 1.208(12) . ?
N1 C9 1.285(12) . ?
N1 C10 1.482(13) . ?
N1 H1A 0.8600 . ?
C1 C2 1.39(2) . ?
C1 C6 1.42(2) . ?
C2 C3 1.299(19) . ?
C2 H2 0.9300 . ?
C3 C4 1.366(18) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(19) . ?
C4 H4 0.9300 . ?
C5 C6 1.42(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.448(19) . ?
C7 C8 1.445(17) . ?
C8 C9 1.365(15) . ?
C8 C12 1.459(15) . ?
C9 H9 0.9300 . ?
C10 C11 1.511(14) . ?
C10 C13 1.531(16) . ?
C10 H10 0.9800 . ?
C11 C12 1.321(14) . ?
C11 C19 1.449(15) . ?
C12 H12 0.9300 . ?
C13 C14 1.360(16) . ?
C13 C18 1.392(16) . ?
C14 C15 1.407(17) . ?
C15 C16 1.355(19) . ?
C15 H15 0.9300 . ?
C16 C17 1.35(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.371(17) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.512(16) . ?
C20 C22 1.347(13) . ?
C20 C21 1.374(13) . ?
C21 C24 1.368(15) . ?
C21 H21 0.9300 . ?
C22 C23 1.397(14) . ?
C22 H22 0.9300 . ?
C23 C25 1.336(14) . ?
C23 H23 0.9300 . ?
C24 C25 1.369(15) . ?
C24 H24 0.9300 . ?

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 O1 H1 109.5 . . ?
C9 N1 C10 126.6(9) . . ?
C9 N1 H1A 116.7 . . ?
C10 N1 H1A 116.7 . . ?
O1 C1 C2 121.7(15) . . ?
O1 C1 C6 119.1(15) . . ?
C2 C1 C6 119.0(17) . . ?
C3 C2 C1 120.2(17) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C2 C3 C4 124.2(16) . . ?
C2 C3 H3 117.9 . . ?
C4 C3 H3 117.9 . . ?
C3 C4 C5 118.8(16) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C4 C5 C6 119.3(16) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C1 118.2(16) . . ?
C5 C6 C7 122.8(15) . . ?
C1 C6 C7 119.0(16) . . ?
O2 C7 C8 119.2(12) . . ?
O2 C7 C6 118.4(13) . . ?
C8 C7 C6 122.4(14) . . ?
C9 C8 C7 126.9(12) . . ?
C9 C8 C12 113.6(11) . . ?
C7 C8 C12 118.6(11) . . ?
N1 C9 C8 124.2(12) . . ?
N1 C9 H9 117.9 . . ?
C8 C9 H9 117.9 . . ?
N1 C10 C11 108.2(9) . . ?
N1 C10 C13 110.5(9) . . ?
C11 C10 C13 114.1(10) . . ?
N1 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C13 C10 H10 107.9 . . ?
C12 C11 C19 126.1(10) . . ?
C12 C11 C10 121.1(10) . . ?
C19 C11 C10 112.8(9) . . ?
C11 C12 C8 124.7(11) . . ?
C11 C12 H12 117.6 . . ?
C8 C12 H12 117.6 . . ?
C14 C13 C18 118.1(12) . . ?
C14 C13 C10 119.8(11) . . ?
C18 C13 C10 122.1(11) . . ?
C13 C14 C15 120.8(13) . . ?
C13 C14 Cl1 122.1(10) . . ?
C15 C14 Cl1 117.1(11) . . ?
C16 C15 C14 119.1(13) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C17 C16 C15 121.1(14) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 119.9(14) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C13 121.0(13) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
O3 C19 C11 122.8(11) . . ?
O3 C19 C20 117.8(11) . . ?
C11 C19 C20 119.3(10) . . ?
C22 C20 C21 119.2(11) . . ?
C22 C20 C19 122.3(11) . . ?
C21 C20 C19 118.4(10) . . ?
C24 C21 C20 119.3(12) . . ?
C24 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C20 C22 C23 121.1(11) . . ?
C20 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C25 C23 C22 119.2(12) . . ?
C25 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C21 C24 C25 121.1(12) . . ?
C21 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C23 C25 C24 119.9(12) . . ?
C23 C25 Cl2 120.7(12) . . ?
C24 C25 Cl2 119.4(11) . . ?

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
O1 C1 C2 C3 173.2(14) . . . . ?
C6 C1 C2 C3 -3(2) . . . . ?
C1 C2 C3 C4 -2(2) . . . . ?
C2 C3 C4 C5 5(2) . . . . ?
C3 C4 C5 C6 -4(2) . . . . ?
C4 C5 C6 C1 0(2) . . . . ?
C4 C5 C6 C7 178.4(12) . . . . ?
O1 C1 C6 C5 -172.4(14) . . . . ?
C2 C1 C6 C5 4(2) . . . . ?
O1 C1 C6 C7 9(2) . . . . ?
C2 C1 C6 C7 -175.2(13) . . . . ?
C5 C6 C7 O2 150.6(15) . . . . ?
C1 C6 C7 O2 -31(2) . . . . ?
C5 C6 C7 C8 -30(2) . . . . ?
C1 C6 C7 C8 148.8(14) . . . . ?
O2 C7 C8 C9 164.2(12) . . . . ?
C6 C7 C8 C9 -15(2) . . . . ?
O2 C7 C8 C12 -3.9(18) . . . . ?
C6 C7 C8 C12 176.7(11) . . . . ?
C10 N1 C9 C8 -2.4(17) . . . . ?
C7 C8 C9 N1 -175.3(11) . . . . ?
C12 C8 C9 N1 -6.7(16) . . . . ?
C9 N1 C10 C11 12.1(14) . . . . ?
C9 N1 C10 C13 -113.6(12) . . . . ?
N1 C10 C11 C12 -13.3(14) . . . . ?
C13 C10 C11 C12 110.1(12) . . . . ?
N1 C10 C11 C19 163.2(9) . . . . ?
C13 C10 C11 C19 -73.3(12) . . . . ?
C19 C11 C12 C8 -169.8(10) . . . . ?
C10 C11 C12 C8 6.2(17) . . . . ?
C9 C8 C12 C11 4.6(16) . . . . ?
C7 C8 C12 C11 174.2(11) . . . . ?
N1 C10 C13 C14 -78.4(13) . . . . ?
C11 C10 C13 C14 159.4(10) . . . . ?
N1 C10 C13 C18 104.2(12) . . . . ?
C11 C10 C13 C18 -18.1(15) . . . . ?
C18 C13 C14 C15 1.4(18) . . . . ?
C10 C13 C14 C15 -176.2(11) . . . . ?
C18 C13 C14 Cl1 -179.3(10) . . . . ?
C10 C13 C14 Cl1 3.1(16) . . . . ?
C13 C14 C15 C16 -2(2) . . . . ?
Cl1 C14 C15 C16 179.1(10) . . . . ?
C14 C15 C16 C17 2(2) . . . . ?
C15 C16 C17 C18 -2(2) . . . . ?
C16 C17 C18 C13 2(2) . . . . ?
C14 C13 C18 C17 -1.4(18) . . . . ?
C10 C13 C18 C17 176.1(12) . . . . ?
C12 C11 C19 O3 159.0(11) . . . . ?
C10 C11 C19 O3 -17.4(15) . . . . ?
C12 C11 C19 C20 -16.5(17) . . . . ?
C10 C11 C19 C20 167.2(9) . . . . ?
O3 C19 C20 C22 136.8(11) . . . . ?
C11 C19 C20 C22 -47.5(15) . . . . ?
O3 C19 C20 C21 -40.4(14) . . . . ?
C11 C19 C20 C21 135.2(11) . . . . ?
C22 C20 C21 C24 -1.7(17) . . . . ?
C19 C20 C21 C24 175.6(11) . . . . ?
C21 C20 C22 C23 4.1(16) . . . . ?
C19 C20 C22 C23 -173.1(10) . . . . ?
C20 C22 C23 C25 -4.7(17) . . . . ?
C20 C21 C24 C25 -0.1(19) . . . . ?
C22 C23 C25 C24 2.8(19) . . . . ?
C22 C23 C25 Cl2 -176.8(8) . . . . ?
C21 C24 C25 C23 -1(2) . . . . ?
C21 C24 C25 Cl2 179.1(10) . . . . ?

_refine_diff_density_max         0.311
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.056



####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2364261'
loop_
_audit_author_name
_audit_author_address
'Behrouz Notash'
;Shahid Beheshti University
Iran
;
_audit_update_record             
;
2024-06-20 deposited with the CCDC.	2025-01-17 downloaded from the CCDC.
;

_vrf_PLAT340_shelx               
;
PROBLEM:  Low Bond Precision on  C-C Bonds ...............    0.01663 Ang. 
RESPONSE: This alert is mainly due to low quality of crystal.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H17 Cl2 N O3'
_chemical_formula_sum            'C25 H17 Cl2 N O3'
_chemical_formula_weight         450.30

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   9.894(2)
_cell_length_b                   13.487(3)
_cell_length_c                   16.351(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2181.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3842
_cell_measurement_theta_min      1.957
_cell_measurement_theta_max      24.990

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.325
_shelx_estimated_absorpt_T_min   0.881
_shelx_estimated_absorpt_T_max   0.938
_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      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_reflns_number            6805
_diffrn_reflns_av_unetI/netI     0.1633
_diffrn_reflns_av_R_equivalents  0.1116
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.957
_diffrn_reflns_theta_max         24.990
_diffrn_reflns_theta_full        24.990
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3842
_reflns_number_gt                1646
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.750
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_cell_refinement       'X-Area (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area (Stoe & Cie GmbH, 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_refine_special_details          'Refined as a 2-component inversion twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0678P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.0(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3842
_refine_ls_number_parameters     251
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1942
_refine_ls_R_factor_gt           0.0862
_refine_ls_wR_factor_ref         0.1889
_refine_ls_wR_factor_gt          0.1567
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_restrained_S_all      0.941
_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
Cl1 Cl 0.8277(3) 0.9221(2) 1.0489(2) 0.0915(11) Uani 1 1 d . . . . .
Cl2 Cl 1.1888(5) 0.1919(3) 0.8561(3) 0.1262(15) Uani 1 1 d . . . . .
O1 O 0.3541(9) 0.4597(7) 0.7121(5) 0.0947(17) Uani 1 1 d D . . . .
O2 O 0.5950(9) 0.4875(7) 0.7545(5) 0.100(3) Uani 1 1 d . . . . .
O3 O 0.9774(7) 0.6014(5) 1.0352(5) 0.068(2) Uani 1 1 d . . . . .
N1 N 0.6808(9) 0.7641(6) 0.9196(5) 0.055(2) Uani 1 1 d D . . . .
C1 C 0.3418(14) 0.5582(11) 0.7037(7) 0.0947(17) Uani 1 1 d . . . . .
C2 C 0.2291(13) 0.5992(11) 0.6675(7) 0.0947(17) Uani 1 1 d . . . . .
H2 H 0.155421 0.559719 0.653699 0.114 Uiso 1 1 calc R U . . .
C3 C 0.2275(14) 0.6934(11) 0.6531(7) 0.0947(17) Uani 1 1 d . . . . .
H3 H 0.148952 0.719502 0.630405 0.114 Uiso 1 1 calc R U . . .
C4 C 0.3298(14) 0.7575(11) 0.6680(7) 0.0947(17) Uani 1 1 d . . . . .
H4 H 0.323435 0.823815 0.653002 0.114 Uiso 1 1 calc R U . . .
C5 C 0.4441(14) 0.7212(11) 0.7062(8) 0.0947(17) Uani 1 1 d . . . . .
H5 H 0.515482 0.763534 0.718378 0.114 Uiso 1 1 calc R U . . .
C6 C 0.4521(13) 0.6200(11) 0.7265(8) 0.0947(17) Uani 1 1 d . . . . .
C7 C 0.5681(11) 0.5770(9) 0.7690(7) 0.070(3) Uani 1 1 d . . . . .
C8 C 0.6479(10) 0.6308(7) 0.8269(6) 0.052(3) Uani 1 1 d . . . . .
C9 C 0.6107(10) 0.7200(7) 0.8632(6) 0.051(3) Uani 1 1 d . . . . .
H9 H 0.530813 0.749819 0.846042 0.061 Uiso 1 1 calc R U . . .
C10 C 0.8109(10) 0.7291(6) 0.9522(6) 0.052(2) Uani 1 1 d . . . . .
H10 H 0.803784 0.727496 1.011981 0.062 Uiso 1 1 calc R U . . .
C11 C 0.8360(10) 0.6244(6) 0.9230(6) 0.048(2) Uani 1 1 d . . . . .
C12 C 0.7617(10) 0.5833(7) 0.8631(6) 0.053(3) Uani 1 1 d . . . . .
H12 H 0.785827 0.520603 0.844428 0.063 Uiso 1 1 calc R U . . .
C13 C 0.9248(11) 0.8014(7) 0.9298(6) 0.054(3) Uani 1 1 d . . . . .
C14 C 0.9416(11) 0.8874(8) 0.9722(7) 0.067(3) Uani 1 1 d . . . . .
C15 C 1.0462(14) 0.9532(7) 0.9544(9) 0.076(4) Uani 1 1 d . . . . .
H15 H 1.055160 1.012357 0.983012 0.092 Uiso 1 1 calc R U . . .
C16 C 1.1330(13) 0.9292(10) 0.8954(9) 0.084(4) Uani 1 1 d . . . . .
H16 H 1.203262 0.972565 0.883191 0.101 Uiso 1 1 calc R U . . .
C17 C 1.1217(13) 0.8416(10) 0.8515(8) 0.083(4) Uani 1 1 d . . . . .
H17 H 1.184235 0.825093 0.811338 0.100 Uiso 1 1 calc R U . . .
C18 C 1.0169(13) 0.7809(8) 0.8690(8) 0.073(3) Uani 1 1 d . . . . .
H18 H 1.006592 0.722966 0.838790 0.088 Uiso 1 1 calc R U . . .
C19 C 0.9389(10) 0.5706(8) 0.9697(7) 0.056(3) Uani 1 1 d . . . . .
C20 C 0.9946(10) 0.4757(7) 0.9372(6) 0.050(3) Uani 1 1 d . . . . .
C21 C 1.0128(12) 0.3977(9) 0.9911(6) 0.068(3) Uani 1 1 d . . . . .
H21 H 0.983210 0.403915 1.044846 0.082 Uiso 1 1 calc R U . . .
C22 C 1.0384(10) 0.4637(7) 0.8590(7) 0.054(3) Uani 1 1 d . . . . .
H22 H 1.024483 0.514458 0.821481 0.065 Uiso 1 1 calc R U . . .
C23 C 1.1019(11) 0.3795(9) 0.8342(7) 0.064(3) Uani 1 1 d . . . . .
H23 H 1.136261 0.374647 0.781419 0.077 Uiso 1 1 calc R U . . .
C24 C 1.0746(13) 0.3100(8) 0.9662(9) 0.074(3) Uani 1 1 d . . . . .
H24 H 1.088215 0.257671 1.002368 0.088 Uiso 1 1 calc R U . . .
C25 C 1.1145(11) 0.3040(9) 0.8862(9) 0.075(4) Uani 1 1 d . . . . .
H1 H 0.425(7) 0.428(7) 0.733(6) 0.090 Uiso 1 1 d D U . . .
H1A H 0.626(9) 0.785(8) 0.957(5) 0.090 Uiso 1 1 d D 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 C14 1.750(12) . ?
Cl2 C25 1.753(12) . ?
O1 H1 0.89(3) . ?
O1 C1 1.341(15) . ?
O1 H1 0.89(3) . ?
O2 C7 1.258(13) . ?
O3 C19 1.210(11) . ?
N1 C9 1.299(11) . ?
N1 C10 1.471(13) . ?
N1 H1A 0.87(3) . ?
C1 C2 1.378(18) . ?
C1 C6 1.423(18) . ?
C2 C3 1.293(17) . ?
C2 H2 0.9300 . ?
C3 C4 1.354(16) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(17) . ?
C4 H4 0.9300 . ?
C5 C6 1.408(19) . ?
C5 H5 0.9300 . ?
C6 C7 1.461(17) . ?
C7 C8 1.430(14) . ?
C8 C9 1.392(13) . ?
C8 C12 1.425(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.512(12) . ?
C10 C13 1.534(14) . ?
C10 H10 0.9800 . ?
C11 C12 1.344(12) . ?
C11 C19 1.465(14) . ?
C12 H12 0.9300 . ?
C13 C14 1.362(14) . ?
C13 C18 1.376(15) . ?
C14 C15 1.394(15) . ?
C15 C16 1.331(16) . ?
C15 H15 0.9300 . ?
C16 C17 1.387(17) . ?
C16 H16 0.9300 . ?
C17 C18 1.352(16) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.491(14) . ?
C20 C22 1.360(13) . ?
C20 C21 1.384(13) . ?
C21 C24 1.393(15) . ?
C21 H21 0.9300 . ?
C22 C23 1.360(13) . ?
C22 H22 0.9300 . ?
C23 C25 1.332(15) . ?
C23 H23 0.9300 . ?
C24 C25 1.368(16) . ?
C24 H24 0.9300 . ?

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
H1 O1 C1 126(7) . . ?
H1 O1 H1 0(10) . . ?
C1 O1 H1 126(7) . . ?
C9 N1 C10 125.3(8) . . ?
C9 N1 H1A 108(8) . . ?
C10 N1 H1A 113(8) . . ?
O1 C1 C2 121.0(14) . . ?
O1 C1 C6 118.9(13) . . ?
C2 C1 C6 119.9(15) . . ?
C3 C2 C1 118.9(15) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 125.8(15) . . ?
C2 C3 H3 117.1 . . ?
C4 C3 H3 117.1 . . ?
C3 C4 C5 117.9(14) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
C4 C5 C6 119.8(14) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 117.6(14) . . ?
C5 C6 C7 122.8(13) . . ?
C1 C6 C7 119.7(13) . . ?
O2 C7 C8 119.6(11) . . ?
O2 C7 C6 117.3(11) . . ?
C8 C7 C6 123.1(11) . . ?
C9 C8 C12 114.8(9) . . ?
C9 C8 C7 125.1(10) . . ?
C12 C8 C7 118.9(9) . . ?
N1 C9 C8 123.9(10) . . ?
N1 C9 H9 118.0 . . ?
C8 C9 H9 118.0 . . ?
N1 C10 C11 109.2(8) . . ?
N1 C10 C13 110.7(8) . . ?
C11 C10 C13 113.4(8) . . ?
N1 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
C13 C10 H10 107.8 . . ?
C12 C11 C19 123.7(8) . . ?
C12 C11 C10 121.7(9) . . ?
C19 C11 C10 114.4(9) . . ?
C11 C12 C8 123.4(9) . . ?
C11 C12 H12 118.3 . . ?
C8 C12 H12 118.3 . . ?
C14 C13 C18 117.3(11) . . ?
C14 C13 C10 120.6(10) . . ?
C18 C13 C10 122.1(9) . . ?
C13 C14 C15 121.7(11) . . ?
C13 C14 Cl1 121.0(9) . . ?
C15 C14 Cl1 117.3(10) . . ?
C16 C15 C14 118.5(11) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C15 C16 C17 121.9(13) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 H16 119.0 . . ?
C18 C17 C16 118.0(12) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
C17 C18 C13 122.6(12) . . ?
C17 C18 H18 118.7 . . ?
C13 C18 H18 118.7 . . ?
O3 C19 C11 120.6(10) . . ?
O3 C19 C20 119.6(10) . . ?
C11 C19 C20 119.8(9) . . ?
C22 C20 C21 117.8(9) . . ?
C22 C20 C19 123.7(9) . . ?
C21 C20 C19 118.3(9) . . ?
C20 C21 C24 121.1(10) . . ?
C20 C21 H21 119.4 . . ?
C24 C21 H21 119.4 . . ?
C20 C22 C23 121.8(10) . . ?
C20 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C25 C23 C22 119.4(10) . . ?
C25 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C25 C24 C21 117.1(10) . . ?
C25 C24 H24 121.4 . . ?
C21 C24 H24 121.4 . . ?
C23 C25 C24 122.6(11) . . ?
C23 C25 Cl2 121.3(10) . . ?
C24 C25 Cl2 116.1(11) . . ?

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
H1 O1 C1 C2 177(9) . . . . ?
H1 O1 C1 C6 2(9) . . . . ?
O1 C1 C2 C3 -173.0(12) . . . . ?
C6 C1 C2 C3 2(2) . . . . ?
C1 C2 C3 C4 2(2) . . . . ?
C2 C3 C4 C5 -4(2) . . . . ?
C3 C4 C5 C6 1(2) . . . . ?
C4 C5 C6 C1 2(2) . . . . ?
C4 C5 C6 C7 -178.3(11) . . . . ?
O1 C1 C6 C5 171.0(12) . . . . ?
C2 C1 C6 C5 -4(2) . . . . ?
O1 C1 C6 C7 -8.5(19) . . . . ?
C2 C1 C6 C7 176.6(12) . . . . ?
C5 C6 C7 O2 -150.4(13) . . . . ?
C1 C6 C7 O2 29.1(19) . . . . ?
C5 C6 C7 C8 32(2) . . . . ?
C1 C6 C7 C8 -149.0(12) . . . . ?
O2 C7 C8 C9 -163.4(11) . . . . ?
C6 C7 C8 C9 14.6(18) . . . . ?
O2 C7 C8 C12 3.9(17) . . . . ?
C6 C7 C8 C12 -178.1(10) . . . . ?
C10 N1 C9 C8 1.8(15) . . . . ?
C12 C8 C9 N1 7.5(14) . . . . ?
C7 C8 C9 N1 175.3(10) . . . . ?
C9 N1 C10 C11 -11.6(13) . . . . ?
C9 N1 C10 C13 114.0(10) . . . . ?
N1 C10 C11 C12 12.8(13) . . . . ?
C13 C10 C11 C12 -111.1(11) . . . . ?
N1 C10 C11 C19 -162.5(8) . . . . ?
C13 C10 C11 C19 73.6(11) . . . . ?
C19 C11 C12 C8 169.7(9) . . . . ?
C10 C11 C12 C8 -5.1(15) . . . . ?
C9 C8 C12 C11 -5.7(14) . . . . ?
C7 C8 C12 C11 -174.3(10) . . . . ?
N1 C10 C13 C14 78.4(11) . . . . ?
C11 C10 C13 C14 -158.5(9) . . . . ?
N1 C10 C13 C18 -104.2(11) . . . . ?
C11 C10 C13 C18 18.9(14) . . . . ?
C18 C13 C14 C15 0.9(15) . . . . ?
C10 C13 C14 C15 178.4(10) . . . . ?
C18 C13 C14 Cl1 178.3(8) . . . . ?
C10 C13 C14 Cl1 -4.1(13) . . . . ?
C13 C14 C15 C16 -1.4(17) . . . . ?
Cl1 C14 C15 C16 -179.0(9) . . . . ?
C14 C15 C16 C17 0.2(18) . . . . ?
C15 C16 C17 C18 1.5(19) . . . . ?
C16 C17 C18 C13 -2.1(18) . . . . ?
C14 C13 C18 C17 0.9(17) . . . . ?
C10 C13 C18 C17 -176.6(11) . . . . ?
C12 C11 C19 O3 -160.7(9) . . . . ?
C10 C11 C19 O3 14.5(14) . . . . ?
C12 C11 C19 C20 17.9(15) . . . . ?
C10 C11 C19 C20 -167.0(8) . . . . ?
O3 C19 C20 C22 -133.6(10) . . . . ?
C11 C19 C20 C22 47.8(14) . . . . ?
O3 C19 C20 C21 41.1(13) . . . . ?
C11 C19 C20 C21 -137.5(10) . . . . ?
C22 C20 C21 C24 0.4(15) . . . . ?
C19 C20 C21 C24 -174.6(9) . . . . ?
C21 C20 C22 C23 -2.0(15) . . . . ?
C19 C20 C22 C23 172.7(9) . . . . ?
C20 C22 C23 C25 4.2(16) . . . . ?
C20 C21 C24 C25 -0.9(16) . . . . ?
C22 C23 C25 C24 -4.9(18) . . . . ?
C22 C23 C25 Cl2 177.2(8) . . . . ?
C21 C24 C25 C23 3.2(18) . . . . ?
C21 C24 C25 Cl2 -178.7(8) . . . . ?

_refine_diff_density_max         0.380
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.049



