# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_ATKAM39_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2284121'
loop_
_audit_author_name
_audit_author_address
'Arnab Mandal'
;IIT Guwahati
India
;
_audit_update_record             
;
2023-07-24 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;
_audit_creation_date             2023-07-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_formula_moiety         'C25 H21 Cl O4'
_chemical_formula_sum            'C25 H21 Cl O4'
_chemical_formula_weight         420.895
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.3610(7)
_cell_length_b                   11.2049(8)
_cell_length_c                   11.6661(9)
_cell_angle_alpha                103.780(3)
_cell_angle_beta                 93.986(3)
_cell_angle_gamma                114.062(2)
_cell_volume                     1065.83(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      2.34
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4826
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1628 before and 0.0887 after correction.
The Ratio of minimum to maximum transmission is 0.6475.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       block
_exptl_crystal_F_000             440.564
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25693
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9990
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         25.67
_diffrn_reflns_theta_min         1.83
_diffrn_ambient_temperature      298.00
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                2954
_reflns_number_total             4038
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.3483
_refine_diff_density_min         -0.3683
_refine_diff_density_rms         0.0950
_refine_ls_d_res_high            0.8204
_refine_ls_d_res_low             11.1285
_refine_ls_goodness_of_fit_ref   1.0368
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    34
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4038
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0573
_refine_ls_restrained_S_all      1.0368
_refine_ls_shift/su_max          -0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1016P)²+0.1277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.1692
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C21(H21a,H21b), C24(H24a,H24b)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C10(H10), C12(H12), C13(H13), C14(H14), C15(H15)
2.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C23(H23a,H23b,H23c), C25(H25a,H25b,H25c)
;
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_refinement_flags_posn
Cl1 Cl -0.35288(8) 0.18836(9) 0.10528(6) 0.1069(3) Uani 1.000000 .
O1 O 0.20996(16) 0.47933(13) 0.48876(11) 0.0582(4) Uani 1.000000 .
O2 O 0.45020(17) 0.63031(13) 0.57337(12) 0.0608(4) Uani 1.000000 .
O3 O 0.7528(2) 1.03375(18) 0.47689(16) 0.1031(6) Uani 1.000000 .
O4 O 0.18881(18) 0.65250(16) 0.22192(13) 0.0746(5) Uani 1.000000 .
C1 C 0.7746(4) 0.6092(4) -0.0114(3) 0.1198(11) Uani 1.000000 .
H1a H 0.8855(8) 0.637(2) 0.0164(6) 0.1797(17) Uiso 1.000000 GR
H1b H 0.721(2) 0.5115(4) -0.0442(16) 0.1797(17) Uiso 1.000000 GR
H1c H 0.764(3) 0.651(2) -0.0723(11) 0.1797(17) Uiso 1.000000 GR
C2 C 0.7018(3) 0.6540(3) 0.0930(2) 0.0774(7) Uani 1.000000 .
C3 C 0.7013(4) 0.6086(3) 0.1920(3) 0.1050(10) Uani 1.000000 .
H3 H 0.7473(4) 0.5496(3) 0.1950(3) 0.1260(12) Uiso 1.000000 R
C4 C 0.6352(4) 0.6471(3) 0.2871(2) 0.0880(8) Uani 1.000000 .
H4 H 0.6372(4) 0.6138(3) 0.3527(2) 0.1057(10) Uiso 1.000000 R
C5 C 0.5664(2) 0.73392(19) 0.28659(16) 0.0532(5) Uani 1.000000 .
C6 C 0.4879(2) 0.77248(19) 0.39091(16) 0.0532(5) Uani 1.000000 .
H6 H 0.4600(2) 0.84505(19) 0.38047(16) 0.0639(6) Uiso 1.000000 R
C7 C 0.3386(2) 0.65201(19) 0.39236(16) 0.0517(5) Uani 1.000000 .
C8 C 0.1983(2) 0.5975(2) 0.29884(17) 0.0556(5) Uani 1.000000 .
C9 C 0.0674(2) 0.4692(2) 0.30334(17) 0.0541(5) Uani 1.000000 .
C10 C -0.0679(2) 0.3973(2) 0.21224(19) 0.0630(5) Uani 1.000000 .
H10 H -0.0764(2) 0.4292(2) 0.14663(19) 0.0756(7) Uiso 1.000000 R
C11 C -0.1876(3) 0.2795(2) 0.2203(2) 0.0694(6) Uani 1.000000 .
C12 C -0.1788(3) 0.2304(2) 0.3183(2) 0.0708(6) Uani 1.000000 .
H12 H -0.2624(3) 0.1513(2) 0.3231(2) 0.0850(7) Uiso 1.000000 R
C13 C 0.6334(3) 0.7401(3) 0.0933(2) 0.0791(7) Uani 1.000000 .
H13 H 0.6313(3) 0.7728(3) 0.0274(2) 0.0950(8) Uiso 1.000000 R
C14 C 0.5666(3) 0.7807(2) 0.18830(19) 0.0684(6) Uani 1.000000 .
H14 H 0.5215(3) 0.8403(2) 0.18537(19) 0.0820(7) Uiso 1.000000 R
C15 C -0.0459(3) 0.2994(2) 0.40775(19) 0.0648(6) Uani 1.000000 .
H15 H -0.0386(3) 0.2679(2) 0.47377(19) 0.0777(7) Uiso 1.000000 R
C16 C 0.0768(2) 0.4165(2) 0.39826(17) 0.0544(5) Uani 1.000000 .
C17 C 0.3327(2) 0.59033(19) 0.47874(16) 0.0526(5) Uani 1.000000 .
C18 C 0.5813(2) 0.75480(19) 0.58969(17) 0.0536(5) Uani 1.000000 .
C19 C 0.6009(2) 0.82496(19) 0.50948(16) 0.0557(5) Uani 1.000000 .
C20 C 0.7427(3) 0.9570(2) 0.5373(2) 0.0731(6) Uani 1.000000 .
C21 C 0.8721(3) 0.9889(3) 0.6399(2) 0.0853(7) Uani 1.000000 .
H21a H 0.9372(3) 0.9435(3) 0.6117(2) 0.1024(9) Uiso 1.000000 R
H21b H 0.9398(3) 1.0866(3) 0.6661(2) 0.1024(9) Uiso 1.000000 R
C22 C 0.8079(3) 0.9447(2) 0.74624(18) 0.0683(6) Uani 1.000000 .
C23 C 0.7219(4) 1.0280(3) 0.8012(2) 0.0987(9) Uani 1.000000 .
H23a H 0.6304(15) 1.0080(17) 0.7441(8) 0.1480(14) Uiso 1.000000 GR
H23b H 0.688(2) 1.0046(17) 0.8721(11) 0.1480(14) Uiso 1.000000 GR
H23c H 0.7928(9) 1.1236(3) 0.8222(18) 0.1480(14) Uiso 1.000000 GR
C24 C 0.6918(3) 0.7936(2) 0.70383(17) 0.0626(5) Uani 1.000000 .
H24a H 0.6301(3) 0.7714(2) 0.76559(17) 0.0751(6) Uiso 1.000000 R
H24b H 0.7518(3) 0.7400(2) 0.69307(17) 0.0751(6) Uiso 1.000000 R
C25 C 0.9448(4) 0.9670(3) 0.8412(3) 0.1105(10) Uani 1.000000 .
H25a H 0.9030(5) 0.938(2) 0.9077(10) 0.1658(15) Uiso 1.000000 GR
H25b H 0.9993(19) 0.915(2) 0.8067(7) 0.1658(15) Uiso 1.000000 GR
H25c H 1.0178(16) 1.0623(5) 0.8687(16) 0.1658(15) Uiso 1.000000 GR


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 C11 1.734(2) . ?
O1 C16 1.382(2) . ?
O1 C17 1.343(2) . ?
O2 C17 1.350(2) . ?
O2 C18 1.390(2) . ?
O3 C20 1.216(3) . ?
O4 C8 1.221(2) . ?
C1 H1a 0.9600 . ?
C1 H1b 0.9600 . ?
C1 H1c 0.9600 . ?
C1 C2 1.517(3) . ?
C2 C3 1.368(4) . ?
C2 C13 1.357(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(3) . ?
C5 C6 1.530(2) . ?
C5 C14 1.369(3) . ?
C6 H6 0.9800 . ?
C6 C7 1.501(3) . ?
C6 C19 1.510(3) . ?
C7 C8 1.455(3) . ?
C7 C17 1.343(2) . ?
C8 C9 1.476(3) . ?
C9 C10 1.398(3) . ?
C9 C16 1.387(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.369(3) . ?
C11 C12 1.393(3) . ?
C12 H12 0.9300 . ?
C12 C15 1.373(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.383(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.382(3) . ?
C18 C19 1.336(3) . ?
C18 C24 1.483(3) . ?
C19 C20 1.471(3) . ?
C20 C21 1.506(3) . ?
C21 H21a 0.9700 . ?
C21 H21b 0.9700 . ?
C21 C22 1.516(3) . ?
C22 C23 1.526(3) . ?
C22 C24 1.523(3) . ?
C22 C25 1.530(3) . ?
C23 H23a 0.9600 . ?
C23 H23b 0.9600 . ?
C23 H23c 0.9600 . ?
C24 H24a 0.9700 . ?
C24 H24b 0.9700 . ?
C25 H25a 0.9600 . ?
C25 H25b 0.9600 . ?
C25 H25c 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 O1 C16 117.43(14) . . ?
C18 O2 C17 116.56(14) . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
C2 C1 H1a 109.5 . . ?
C2 C1 H1b 109.5 . . ?
C2 C1 H1c 109.5 . . ?
C3 C2 C1 121.3(3) . . ?
C13 C2 C1 122.3(2) . . ?
C13 C2 C3 116.5(2) . . ?
H3 C3 C2 118.86(14) . . ?
C4 C3 C2 122.3(2) . . ?
C4 C3 H3 118.86(14) . . ?
H4 C4 C3 119.58(14) . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4 119.58(12) . . ?
C6 C5 C4 120.54(16) . . ?
C14 C5 C4 117.54(18) . . ?
C14 C5 C6 121.90(17) . . ?
H6 C6 C5 108.57(9) . . ?
C7 C6 C5 110.79(15) . . ?
C7 C6 H6 108.57(9) . . ?
C19 C6 C5 110.78(15) . . ?
C19 C6 H6 108.57(10) . . ?
C19 C6 C7 109.48(14) . . ?
C8 C7 C6 120.81(15) . . ?
C17 C7 C6 120.64(17) . . ?
C17 C7 C8 118.54(17) . . ?
C7 C8 O4 123.02(18) . . ?
C9 C8 O4 122.16(18) . . ?
C9 C8 C7 114.82(15) . . ?
C10 C9 C8 121.24(17) . . ?
C16 C9 C8 120.39(18) . . ?
C16 C9 C10 118.36(19) . . ?
H10 C10 C9 120.25(12) . . ?
C11 C10 C9 119.5(2) . . ?
C11 C10 H10 120.25(13) . . ?
C10 C11 Cl1 119.33(18) . . ?
C12 C11 Cl1 119.24(18) . . ?
C12 C11 C10 121.4(2) . . ?
H12 C12 C11 120.20(13) . . ?
C15 C12 C11 119.6(2) . . ?
C15 C12 H12 120.20(13) . . ?
H13 C13 C2 118.86(13) . . ?
C14 C13 C2 122.3(2) . . ?
C14 C13 H13 118.86(13) . . ?
C13 C14 C5 120.6(2) . . ?
H14 C14 C5 119.69(12) . . ?
H14 C14 C13 119.69(13) . . ?
H15 C15 C12 120.48(13) . . ?
C16 C15 C12 119.0(2) . . ?
C16 C15 H15 120.48(13) . . ?
C9 C16 O1 121.39(17) . . ?
C15 C16 O1 116.62(17) . . ?
C15 C16 C9 121.99(19) . . ?
O2 C17 O1 107.01(14) . . ?
C7 C17 O1 127.08(18) . . ?
C7 C17 O2 125.91(17) . . ?
C19 C18 O2 122.52(18) . . ?
C24 C18 O2 110.86(16) . . ?
C24 C18 C19 126.60(19) . . ?
C18 C19 C6 122.99(18) . . ?
C20 C19 C6 119.16(16) . . ?
C20 C19 C18 117.81(19) . . ?
C19 C20 O3 119.9(2) . . ?
C21 C20 O3 122.8(2) . . ?
C21 C20 C19 117.3(2) . . ?
H21a C21 C20 108.98(14) . . ?
H21b C21 C20 108.98(13) . . ?
H21b C21 H21a 107.8 . . ?
C22 C21 C20 113.01(19) . . ?
C22 C21 H21a 108.98(14) . . ?
C22 C21 H21b 108.98(13) . . ?
C23 C22 C21 109.7(2) . . ?
C24 C22 C21 109.19(17) . . ?
C24 C22 C23 109.50(19) . . ?
C25 C22 C21 110.0(2) . . ?
C25 C22 C23 109.3(2) . . ?
C25 C22 C24 109.1(2) . . ?
H23a C23 C22 109.5 . . ?
H23b C23 C22 109.5 . . ?
H23b C23 H23a 109.5 . . ?
H23c C23 C22 109.5 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
C22 C24 C18 113.15(17) . . ?
H24a C24 C18 108.95(11) . . ?
H24a C24 C22 108.95(11) . . ?
H24b C24 C18 108.95(10) . . ?
H24b C24 C22 108.95(12) . . ?
H24b C24 H24a 107.8 . . ?
H25a C25 C22 109.5 . . ?
H25b C25 C22 109.5 . . ?
H25b C25 H25a 109.5 . . ?
H25c C25 C22 109.5 . . ?
H25c C25 H25a 109.5 . . ?
H25c C25 H25b 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 C11 C10 C9 -178.40(15) . . . . ?
Cl1 C11 C12 C15 177.76(16) . . . . ?
O1 C16 C9 C8 -2.05(19) . . . . ?
O1 C16 C9 C10 177.28(17) . . . . ?
O1 C16 C15 C12 -177.88(17) . . . . ?
O1 C17 O2 C18 -171.58(13) . . . . ?
O1 C17 C7 C6 -177.39(17) . . . . ?
O1 C17 C7 C8 1.2(2) . . . . ?
O2 C17 C7 C6 3.5(2) . . . . ?
O2 C17 C7 C8 -177.91(18) . . . . ?
O2 C18 C19 C6 -3.5(2) . . . . ?
O2 C18 C19 C20 178.79(18) . . . . ?
O2 C18 C24 C22 -162.03(15) . . . . ?
O3 C20 C19 C6 13.7(3) . . . . ?
O3 C20 C19 C18 -168.5(2) . . . . ?
O3 C20 C21 C22 141.3(3) . . . . ?
O4 C8 C7 C6 -6.8(2) . . . . ?
O4 C8 C7 C17 174.60(19) . . . . ?
O4 C8 C9 C10 6.5(2) . . . . ?
O4 C8 C9 C16 -174.16(18) . . . . ?
C1 C2 C3 C4 -179.6(3) . . . . ?
C1 C2 C13 C14 179.8(3) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C2 C13 C14 C5 -0.4(3) . . . . ?
C3 C4 C5 C6 177.9(3) . . . . ?
C3 C4 C5 C14 -0.2(4) . . . . ?
C4 C5 C6 C7 -69.1(2) . . . . ?
C4 C5 C6 C19 52.6(2) . . . . ?
C4 C5 C14 C13 0.4(3) . . . . ?
C5 C6 C7 C8 -69.07(16) . . . . ?
C5 C6 C7 C17 109.50(16) . . . . ?
C5 C6 C19 C18 -109.35(16) . . . . ?
C5 C6 C19 C20 68.35(18) . . . . ?
C6 C7 C8 C9 172.88(16) . . . . ?
C6 C19 C18 C24 175.26(17) . . . . ?
C6 C19 C20 C21 -164.93(19) . . . . ?
C7 C8 C9 C10 -173.15(15) . . . . ?
C7 C8 C9 C16 6.16(18) . . . . ?
C8 C9 C10 C11 -179.25(18) . . . . ?
C8 C9 C16 C15 177.57(17) . . . . ?
C9 C10 C11 C12 0.8(2) . . . . ?
C9 C16 C15 C12 2.5(2) . . . . ?
C10 C11 C12 C15 -1.4(2) . . . . ?
C11 C12 C15 C16 -0.2(2) . . . . ?
C18 C19 C20 C21 12.9(2) . . . . ?
C18 C24 C22 C21 -43.5(2) . . . . ?
C18 C24 C22 C23 76.6(2) . . . . ?
C18 C24 C22 C25 -163.8(2) . . . . ?
C19 C20 C21 C22 -40.1(2) . . . . ?
C20 C21 C22 C23 -65.5(2) . . . . ?
C20 C21 C22 C24 54.5(2) . . . . ?
C20 C21 C22 C25 174.2(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_AM_02_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2284128'
loop_
_audit_author_name
_audit_author_address
'Arnab Mandal'
;IIT Guwahati
India
;
_audit_update_record             
;
2023-07-24 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;
_audit_creation_date             2023-07-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_formula_moiety         'C24 H19 Cl O4'
_chemical_formula_sum            'C24 H19 Cl O4'
_chemical_formula_weight         406.868
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   9.1059(15)
_cell_length_b                   21.916(4)
_cell_length_c                   10.1282(17)
_cell_angle_alpha                90
_cell_angle_beta                 105.051(5)
_cell_angle_gamma                90
_cell_volume                     1951.9(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.57
_cell_measurement_theta_min      2.28
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5983
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1304 before and 0.0946 after correction.
The Ratio of minimum to maximum transmission is 0.8028.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       block
_exptl_crystal_F_000             849.114
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.9940
_diffrn_reflns_Laue_measured_fraction_max 0.9774
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            41936
_diffrn_reflns_point_group_measured_fraction_full 0.9940
_diffrn_reflns_point_group_measured_fraction_max 0.9774
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.23
_diffrn_reflns_theta_min         1.86
_diffrn_ambient_temperature      296.00
_diffrn_measured_fraction_theta_full 0.9940
_diffrn_measured_fraction_theta_max 0.9774
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -11
_reflns_limit_k_max              27
_reflns_limit_k_min              0
_reflns_limit_l_max              12
_reflns_limit_l_min              0
_reflns_number_gt                3059
_reflns_number_total             3852
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.7927
_refine_diff_density_min         -0.5884
_refine_diff_density_rms         0.1348
_refine_ls_d_res_high            0.8039
_refine_ls_d_res_low             10.9579
_refine_ls_goodness_of_fit_ref   1.0494
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3852
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0896
_refine_ls_restrained_S_all      1.0494
_refine_ls_shift/su_max          -0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1428P)²+6.0540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2752
_refine_ls_wR_factor_ref         0.2848
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C11(H11a,H11b)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C14(H14), C15(H15), C21(H21), C22(H22), C23(H23), C24(H24)
2.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C10(H10a,H10b,H10c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Cl1 Cl 0.52986(16) 0.48395(6) 0.81878(12) 0.0510(4) Uani 1.000000 .
O1 O 0.5121(4) 0.35747(15) 0.2832(3) 0.0401(8) Uani 1.000000 .
O2 O 0.2827(4) 0.38563(15) 0.1874(3) 0.0395(8) Uani 1.000000 .
O3 O 0.8078(4) 0.3939(2) 0.7337(4) 0.0674(13) Uani 1.000000 .
O4 O 0.2351(4) 0.47546(19) 0.5267(3) 0.0549(10) Uani 1.000000 .
C1 C 1.0276(6) 0.2792(3) 0.4229(6) 0.0625(17) Uani 1.000000 .
H1a H 1.0019(15) 0.2459(14) 0.360(4) 0.094(2) Uiso 1.000000 GR
H1b H 1.062(3) 0.3132(7) 0.379(4) 0.094(2) Uiso 1.000000 GR
H1c H 1.1068(19) 0.267(2) 0.5007(8) 0.094(2) Uiso 1.000000 GR
C2 C 0.8877(5) 0.2979(3) 0.4693(4) 0.0436(11) Uani 1.000000 .
C3 C 0.7671(5) 0.3233(2) 0.3471(4) 0.0404(11) Uani 1.000000 .
H3a H 0.8146(5) 0.3517(2) 0.2975(4) 0.0485(13) Uiso 1.000000 R
H3b H 0.7245(5) 0.2901(2) 0.2858(4) 0.0485(13) Uiso 1.000000 R
C4 C 0.6425(5) 0.3550(2) 0.3905(4) 0.0329(9) Uani 1.000000 .
C5 C 0.3910(5) 0.3870(2) 0.3058(4) 0.0334(9) Uani 1.000000 .
C6 C 0.1451(5) 0.4142(2) 0.1848(4) 0.0356(10) Uani 1.000000 .
C7 C 0.1233(5) 0.4448(2) 0.2970(4) 0.0352(10) Uani 1.000000 .
C8 C -0.0179(6) 0.4723(2) 0.2853(5) 0.0464(12) Uani 1.000000 .
H8 H -0.0363(6) 0.4930(2) 0.3595(5) 0.0557(14) Uiso 1.000000 R
C9 C -0.1297(6) 0.4689(3) 0.1645(6) 0.0548(14) Uani 1.000000 .
H9 H -0.2235(6) 0.4873(3) 0.1575(6) 0.0658(16) Uiso 1.000000 R
C10 C 0.8268(7) 0.2422(3) 0.5268(6) 0.0625(16) Uani 1.000000 .
H10a H 0.808(5) 0.2101(8) 0.4600(19) 0.094(2) Uiso 1.000000 GR
H10b H 0.900(2) 0.2288(13) 0.608(3) 0.094(2) Uiso 1.000000 GR
H10c H 0.733(3) 0.2526(6) 0.549(4) 0.094(2) Uiso 1.000000 GR
C11 C 0.9297(6) 0.3492(3) 0.5759(5) 0.0516(13) Uani 1.000000 .
H11a H 1.0023(6) 0.3335(3) 0.6564(5) 0.0619(16) Uiso 1.000000 R
H11b H 0.9789(6) 0.3818(3) 0.5388(5) 0.0619(16) Uiso 1.000000 R
C12 C 0.7958(5) 0.3750(2) 0.6177(5) 0.0430(11) Uani 1.000000 .
C13 C 0.6486(5) 0.3791(2) 0.5138(4) 0.0352(10) Uani 1.000000 .
C14 C 0.0337(6) 0.4104(2) 0.0609(5) 0.0469(12) Uani 1.000000 .
H14 H 0.0520(6) 0.3899(2) -0.0136(5) 0.0563(15) Uiso 1.000000 R
C15 C -0.1034(7) 0.4380(3) 0.0528(5) 0.0550(14) Uani 1.000000 .
H15 H -0.1798(7) 0.4361(3) -0.0284(5) 0.0660(17) Uiso 1.000000 R
C16 C 0.2457(5) 0.4468(2) 0.4258(4) 0.0372(10) Uani 1.000000 .
C17 C 0.3830(5) 0.4135(2) 0.4228(4) 0.0330(9) Uani 1.000000 .
C18 C 0.5163(5) 0.4105(2) 0.5497(4) 0.0318(9) Uani 1.000000 .
H18 H 0.5471(5) 0.4524(2) 0.5779(4) 0.0381(11) Uiso 1.000000 R
C19 C 0.4696(5) 0.3792(2) 0.6670(4) 0.0322(9) Uani 1.000000 .
C20 C 0.4705(5) 0.4088(2) 0.7894(4) 0.0379(10) Uani 1.000000 .
C21 C 0.4226(7) 0.3798(3) 0.8923(5) 0.0541(14) Uani 1.000000 .
H21 H 0.4230(7) 0.4007(3) 0.9723(5) 0.0650(17) Uiso 1.000000 R
C22 C 0.3750(8) 0.3208(3) 0.8763(6) 0.0647(17) Uani 1.000000 .
H22 H 0.3427(8) 0.3014(3) 0.9454(6) 0.078(2) Uiso 1.000000 R
C23 C 0.3745(7) 0.2897(3) 0.7582(7) 0.0632(16) Uani 1.000000 .
H23 H 0.3421(7) 0.2494(3) 0.7473(7) 0.0758(19) Uiso 1.000000 R
C24 C 0.4230(6) 0.3192(2) 0.6549(5) 0.0450(11) Uani 1.000000 .
H24 H 0.4239(6) 0.2977(2) 0.5758(5) 0.0539(14) Uiso 1.000000 R


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 C20 1.735(5) . ?
O1 C4 1.387(5) . ?
O1 C5 1.348(5) . ?
O2 C5 1.341(5) . ?
O2 C6 1.395(5) . ?
O3 C12 1.224(6) . ?
O4 C16 1.225(5) . ?
C1 H1a 0.9600 . ?
C1 H1b 0.9600 . ?
C1 H1c 0.9600 . ?
C1 C2 1.523(7) . ?
C2 C3 1.530(6) . ?
C2 C10 1.518(8) . ?
C2 C11 1.536(7) . ?
C3 H3a 0.9700 . ?
C3 H3b 0.9700 . ?
C3 C4 1.490(6) . ?
C4 C13 1.344(6) . ?
C5 C17 1.339(6) . ?
C6 C7 1.377(6) . ?
C6 C14 1.396(6) . ?
C7 C8 1.396(7) . ?
C7 C16 1.480(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.376(7) . ?
C9 H9 0.9300 . ?
C9 C15 1.391(8) . ?
C10 H10a 0.9600 . ?
C10 H10b 0.9600 . ?
C10 H10c 0.9600 . ?
C11 H11a 0.9700 . ?
C11 H11b 0.9700 . ?
C11 C12 1.501(7) . ?
C12 C13 1.477(6) . ?
C13 C18 1.512(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.371(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.455(6) . ?
C17 C18 1.523(5) . ?
C18 H18 0.9800 . ?
C18 C19 1.525(6) . ?
C19 C20 1.398(6) . ?
C19 C24 1.378(7) . ?
C20 C21 1.384(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.360(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.376(9) . ?
C23 H23 0.9300 . ?
C23 C24 1.394(8) . ?
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
C5 O1 C4 117.2(3) . . ?
C6 O2 C5 117.1(3) . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
C2 C1 H1a 109.5 . . ?
C2 C1 H1b 109.5 . . ?
C2 C1 H1c 109.5 . . ?
C3 C2 C1 109.3(4) . . ?
C10 C2 C1 108.7(5) . . ?
C10 C2 C3 110.2(4) . . ?
C11 C2 C1 109.8(4) . . ?
C11 C2 C3 107.3(4) . . ?
C11 C2 C10 111.5(4) . . ?
H3a C3 C2 109.2(3) . . ?
H3b C3 C2 109.2(3) . . ?
H3b C3 H3a 107.9 . . ?
C4 C3 C2 111.9(3) . . ?
C4 C3 H3a 109.2(3) . . ?
C4 C3 H3b 109.2(3) . . ?
C3 C4 O1 110.5(3) . . ?
C13 C4 O1 122.2(4) . . ?
C13 C4 C3 127.3(4) . . ?
O2 C5 O1 106.3(3) . . ?
C17 C5 O1 126.4(4) . . ?
C17 C5 O2 127.3(4) . . ?
C7 C6 O2 121.6(4) . . ?
C14 C6 O2 115.4(4) . . ?
C14 C6 C7 122.9(4) . . ?
C8 C7 C6 117.8(4) . . ?
C16 C7 C6 120.3(4) . . ?
C16 C7 C8 121.9(4) . . ?
H8 C8 C7 119.8(3) . . ?
C9 C8 C7 120.3(5) . . ?
C9 C8 H8 119.8(3) . . ?
H9 C9 C8 119.8(3) . . ?
C15 C9 C8 120.3(5) . . ?
C15 C9 H9 119.8(3) . . ?
H10a C10 C2 109.5 . . ?
H10b C10 C2 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 C2 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
H11a C11 C2 108.8(3) . . ?
H11b C11 C2 108.8(3) . . ?
H11b C11 H11a 107.7 . . ?
C12 C11 C2 113.7(4) . . ?
C12 C11 H11a 108.8(3) . . ?
C12 C11 H11b 108.8(3) . . ?
C11 C12 O3 121.5(4) . . ?
C13 C12 O3 120.1(4) . . ?
C13 C12 C11 118.3(4) . . ?
C12 C13 C4 116.7(4) . . ?
C18 C13 C4 124.0(4) . . ?
C18 C13 C12 119.2(4) . . ?
H14 C14 C6 121.1(3) . . ?
C15 C14 C6 117.7(5) . . ?
C15 C14 H14 121.1(3) . . ?
C14 C15 C9 120.8(5) . . ?
H15 C15 C9 119.6(3) . . ?
H15 C15 C14 119.6(3) . . ?
C7 C16 O4 123.1(4) . . ?
C17 C16 O4 121.9(4) . . ?
C17 C16 C7 114.9(4) . . ?
C16 C17 C5 118.7(4) . . ?
C18 C17 C5 120.9(4) . . ?
C18 C17 C16 120.3(4) . . ?
C17 C18 C13 109.1(3) . . ?
H18 C18 C13 108.1(2) . . ?
H18 C18 C17 108.1(2) . . ?
C19 C18 C13 112.5(3) . . ?
C19 C18 C17 110.7(3) . . ?
C19 C18 H18 108.1(2) . . ?
C20 C19 C18 122.9(4) . . ?
C24 C19 C18 120.2(4) . . ?
C24 C19 C20 116.9(4) . . ?
C19 C20 Cl1 121.5(3) . . ?
C21 C20 Cl1 116.8(4) . . ?
C21 C20 C19 121.7(5) . . ?
H21 C21 C20 120.0(3) . . ?
C22 C21 C20 119.9(5) . . ?
C22 C21 H21 120.0(3) . . ?
H22 C22 C21 119.9(3) . . ?
C23 C22 C21 120.2(5) . . ?
C23 C22 H22 119.9(4) . . ?
H23 C23 C22 120.2(3) . . ?
C24 C23 C22 119.6(5) . . ?
C24 C23 H23 120.2(3) . . ?
C23 C24 C19 121.7(5) . . ?
H24 C24 C19 119.2(3) . . ?
H24 C24 C23 119.2(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
Cl1 C20 C19 C18 -1.5(5) . . . . ?
Cl1 C20 C19 C24 178.9(4) . . . . ?
Cl1 C20 C21 C22 -179.8(5) . . . . ?
O1 C4 C3 C2 -158.1(4) . . . . ?
O1 C4 C13 C12 -178.2(4) . . . . ?
O1 C4 C13 C18 0.6(5) . . . . ?
O1 C5 O2 C6 -179.4(3) . . . . ?
O1 C5 C17 C16 176.0(5) . . . . ?
O1 C5 C17 C18 -2.2(6) . . . . ?
O2 C5 C17 C16 -2.3(6) . . . . ?
O2 C5 C17 C18 179.5(4) . . . . ?
O2 C6 C7 C8 179.7(4) . . . . ?
O2 C6 C7 C16 -1.5(5) . . . . ?
O2 C6 C14 C15 -179.7(5) . . . . ?
O3 C12 C11 C2 147.2(6) . . . . ?
O3 C12 C13 C4 -177.2(5) . . . . ?
O3 C12 C13 C18 3.9(6) . . . . ?
O4 C16 C7 C6 176.8(5) . . . . ?
O4 C16 C7 C8 -4.5(6) . . . . ?
O4 C16 C17 C5 -175.0(5) . . . . ?
O4 C16 C17 C18 3.2(6) . . . . ?
C1 C2 C3 C4 -167.3(5) . . . . ?
C1 C2 C11 C12 174.3(5) . . . . ?
C2 C3 C4 C13 22.4(6) . . . . ?
C2 C11 C12 C13 -34.8(6) . . . . ?
C3 C4 C13 C12 1.4(6) . . . . ?
C3 C4 C13 C18 -179.9(5) . . . . ?
C4 C13 C12 C11 4.8(5) . . . . ?
C4 C13 C18 C17 -3.5(5) . . . . ?
C4 C13 C18 C19 119.7(5) . . . . ?
C5 C17 C16 C7 3.3(5) . . . . ?
C5 C17 C18 C13 4.2(5) . . . . ?
C5 C17 C18 C19 -120.1(4) . . . . ?
C6 C7 C8 C9 -0.5(5) . . . . ?
C6 C7 C16 C17 -1.5(5) . . . . ?
C6 C14 C15 C9 0.3(6) . . . . ?
C7 C8 C9 C15 -0.0(6) . . . . ?
C7 C16 C17 C18 -178.4(4) . . . . ?
C8 C9 C15 C14 0.1(7) . . . . ?
C11 C12 C13 C18 -174.1(5) . . . . ?
C12 C13 C18 C17 175.2(4) . . . . ?
C12 C13 C18 C19 -61.5(5) . . . . ?
C13 C18 C17 C16 -174.0(4) . . . . ?
C13 C18 C19 C20 120.7(4) . . . . ?
C13 C18 C19 C24 -59.7(4) . . . . ?
C16 C17 C18 C19 61.7(4) . . . . ?
C17 C18 C19 C20 -117.0(4) . . . . ?
C17 C18 C19 C24 62.6(4) . . . . ?
C18 C19 C20 C21 177.7(4) . . . . ?
C18 C19 C24 C23 -177.7(5) . . . . ?
C19 C20 C21 C22 0.9(6) . . . . ?
C19 C24 C23 C22 -0.9(6) . . . . ?
C20 C21 C22 C23 0.1(7) . . . . ?
C21 C22 C23 C24 -0.1(7) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
