# 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. 
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data_b_1_190624_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2374249'
loop_
_audit_author_name
_audit_author_address
'Nawaz khan F'
;VIT, Vellore
India
;
_audit_update_record             
;
2024-07-29 deposited with the CCDC.	2025-08-29 downloaded from the CCDC.
;
_audit_creation_date             2024-07-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H24 Cl N O4'
_chemical_formula_sum            'C27 H24 Cl N O4'
_chemical_formula_weight         461.92
_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 0.0033 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'
Cl Cl 0.1484 0.1585 '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'

_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                   13.0817(18)
_cell_length_b                   21.482(3)
_cell_length_c                   8.3972(13)
_cell_angle_alpha                90
_cell_angle_beta                 95.402(4)
_cell_angle_gamma                90
_cell_volume                     2349.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6709
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      22.05
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6576
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.171
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            45351
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.886
_diffrn_reflns_theta_min         1.896
_diffrn_ambient_temperature      300.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2378
_reflns_number_total             5599
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.710
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         5599
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1635
_refine_ls_R_factor_gt           0.0665
_refine_ls_restrained_S_all      0.998
_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)+(0.1082P)²+0.8789P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.2505
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 O1
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
O1: within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004 within
2A
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C13(H13), C15(H15), C16(H16), C18(H18),
 C19(H19), C21(H21), C24(H24), C25(H25)
4.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C)
;
_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 0.32137(11) 0.24450(7) 0.08326(17) 0.1336(6) Uani 1 1 d . . . . .
O1 O 0.1687(2) 0.85097(18) 0.2106(4) 0.1122(10) Uani 1 1 d . . . . .
O2 O 0.29244(19) 0.77505(12) 0.0997(3) 0.0907(8) Uani 1 1 d . . . . .
O3 O 0.48046(17) 0.60114(13) 0.5922(3) 0.0908(8) Uani 1 1 d . . . . .
O4 O 0.59707(15) 0.58760(12) 0.3664(3) 0.0881(8) Uani 1 1 d . . . . .
N1 N 0.0202(2) 0.5745(2) 0.3522(4) 0.1105(13) Uani 1 1 d . . . . .
C1 C 0.1010(2) 0.5955(2) 0.2854(4) 0.0859(12) Uani 1 1 d . . . . .
C2 C -0.0466(4) 0.6164(4) 0.4040(6) 0.136(2) Uani 1 1 d . . . . .
H2 H -0.103370 0.601215 0.450589 0.163 Uiso 1 1 calc R U . . .
C3 C -0.0361(3) 0.6783(4) 0.3925(5) 0.122(2) Uani 1 1 d . . . . .
H3 H -0.083943 0.704512 0.433077 0.147 Uiso 1 1 calc R U . . .
C4 C 0.0628(3) 0.7679(3) 0.3014(5) 0.1036(14) Uani 1 1 d . . . . .
H4 H 0.016307 0.795740 0.339397 0.124 Uiso 1 1 calc R U . . .
C5 C 0.1446(3) 0.7901(3) 0.2299(4) 0.0924(12) Uani 1 1 d . . . . .
C6 C 0.2145(3) 0.7474(2) 0.1692(4) 0.0799(10) Uani 1 1 d . . . . .
C7 C 0.2013(2) 0.6852(2) 0.1844(4) 0.0784(10) Uani 1 1 d . . . . .
H7 H 0.247488 0.658129 0.142821 0.094 Uiso 1 1 calc R U . . .
C8 C 0.1188(2) 0.6602(2) 0.2622(4) 0.0837(11) Uani 1 1 d . . . . .
C9 C 0.0479(3) 0.7042(3) 0.3184(4) 0.0985(14) Uani 1 1 d . . . . .
C10 C 0.3705(3) 0.73568(19) 0.0468(5) 0.0975(12) Uani 1 1 d . . . . .
H10A H 0.340615 0.707776 -0.033881 0.146 Uiso 1 1 calc R U . . .
H10B H 0.401546 0.712077 0.135684 0.146 Uiso 1 1 calc R U . . .
H10C H 0.421852 0.760727 0.003119 0.146 Uiso 1 1 calc R U . . .
C11 C 0.1043(4) 0.8977(3) 0.2737(6) 0.138(2) Uani 1 1 d . . . . .
H11A H 0.035261 0.893288 0.225260 0.207 Uiso 1 1 calc R U . . .
H11B H 0.129657 0.938355 0.250374 0.207 Uiso 1 1 calc R U . . .
H11C H 0.105249 0.892688 0.387406 0.207 Uiso 1 1 calc R U . . .
C12 C 0.1713(2) 0.54617(19) 0.2383(4) 0.0765(10) Uani 1 1 d . . . . .
C13 C 0.1309(3) 0.4931(2) 0.1771(4) 0.0889(12) Uani 1 1 d . . . . .
H13 H 0.060760 0.494100 0.146221 0.107 Uiso 1 1 calc R U . . .
C14 C 0.1813(3) 0.4340(2) 0.1520(4) 0.0852(11) Uani 1 1 d . . . . .
C15 C 0.2629(3) 0.4112(2) 0.2553(4) 0.0895(12) Uani 1 1 d . . . . .
H15 H 0.289264 0.435817 0.340668 0.107 Uiso 1 1 calc R U . . .
C16 C 0.3049(3) 0.3544(2) 0.2349(5) 0.0957(12) Uani 1 1 d . . . . .
H16 H 0.359221 0.340471 0.305346 0.115 Uiso 1 1 calc R U . . .
C17 C 0.2668(3) 0.3174(2) 0.1095(5) 0.0935(12) Uani 1 1 d . . . . .
C18 C 0.1865(3) 0.3370(3) 0.0052(5) 0.0995(13) Uani 1 1 d . . . . .
H18 H 0.161256 0.311749 -0.079572 0.119 Uiso 1 1 calc R U . . .
C19 C 0.1435(3) 0.3944(2) 0.0274(4) 0.0941(13) Uani 1 1 d . . . . .
H19 H 0.088023 0.407297 -0.042129 0.113 Uiso 1 1 calc R U . . .
C20 C 0.2847(2) 0.55602(16) 0.2682(3) 0.0696(9) Uani 1 1 d . . . . .
C21 C 0.3272(2) 0.57476(16) 0.4190(3) 0.0685(9) Uani 1 1 d . . . . .
H21 H 0.284754 0.581215 0.500344 0.082 Uiso 1 1 calc R U . . .
C22 C 0.4315(2) 0.58378(15) 0.4485(3) 0.0649(8) Uani 1 1 d . . . . .
C23 C 0.4952(2) 0.57659(15) 0.3264(4) 0.0635(8) Uani 1 1 d . . . . .
C24 C 0.4533(2) 0.55863(16) 0.1771(4) 0.0699(9) Uani 1 1 d . . . . .
H24 H 0.495412 0.553587 0.094754 0.084 Uiso 1 1 calc R U . . .
C25 C 0.3482(2) 0.54796(16) 0.1487(4) 0.0699(9) Uani 1 1 d . . . . .
H25 H 0.320723 0.535254 0.047757 0.084 Uiso 1 1 calc R U . . .
C26 C 0.4247(3) 0.5985(2) 0.7277(4) 0.0905(11) Uani 1 1 d . . . . .
H26A H 0.368645 0.627505 0.715099 0.136 Uiso 1 1 calc R U . . .
H26B H 0.469029 0.609049 0.821389 0.136 Uiso 1 1 calc R U . . .
H26C H 0.398322 0.557184 0.738745 0.136 Uiso 1 1 calc R U . . .
C27 C 0.6628(3) 0.5888(2) 0.2419(5) 0.1087(14) Uani 1 1 d . . . . .
H27A H 0.637222 0.618368 0.162023 0.163 Uiso 1 1 calc R U . . .
H27B H 0.665050 0.548248 0.194608 0.163 Uiso 1 1 calc R U . . .
H27C H 0.730582 0.600776 0.284628 0.163 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 C17 1.743(5) . ?
O1 C5 1.358(5) . ?
O1 C11 1.443(5) . ?
O2 C6 1.359(4) . ?
O2 C10 1.429(4) . ?
O3 C22 1.363(4) . ?
O3 C26 1.409(4) . ?
O4 C23 1.364(3) . ?
O4 C27 1.414(4) . ?
N1 C1 1.321(5) . ?
N1 C2 1.354(8) . ?
C1 C8 1.427(6) . ?
C1 C12 1.481(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.342(8) . ?
C3 H3 0.9300 . ?
C3 C9 1.426(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.361(6) . ?
C4 C9 1.392(6) . ?
C5 C6 1.423(5) . ?
C6 C7 1.355(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.418(5) . ?
C8 C9 1.434(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.339(5) . ?
C12 C20 1.497(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.454(6) . ?
C14 C15 1.399(5) . ?
C14 C19 1.402(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.357(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.374(6) . ?
C17 C18 1.370(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.375(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.393(4) . ?
C20 C25 1.372(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.378(4) . ?
C22 C23 1.389(4) . ?
C23 C24 1.375(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.393(4) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 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
C5 O1 C11 118.5(4) . . ?
C6 O2 C10 117.5(3) . . ?
C22 O3 C26 117.9(2) . . ?
C23 O4 C27 117.9(3) . . ?
C1 N1 C2 118.4(5) . . ?
N1 C1 C8 122.6(4) . . ?
N1 C1 C12 114.2(4) . . ?
C8 C1 C12 123.2(3) . . ?
N1 C2 H2 117.9 . . ?
C3 C2 N1 124.2(5) . . ?
C3 C2 H2 117.9 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C9 120.4(5) . . ?
C9 C3 H3 119.8 . . ?
C5 C4 H4 119.6 . . ?
C5 C4 C9 120.8(4) . . ?
C9 C4 H4 119.6 . . ?
O1 C5 C4 126.1(4) . . ?
O1 C5 C6 114.5(4) . . ?
C4 C5 C6 119.4(5) . . ?
O2 C6 C5 113.9(4) . . ?
C7 C6 O2 125.4(3) . . ?
C7 C6 C5 120.7(4) . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.7(4) . . ?
C8 C7 H7 119.2 . . ?
C1 C8 C9 118.6(4) . . ?
C7 C8 C1 124.9(4) . . ?
C7 C8 C9 116.5(5) . . ?
C3 C9 C8 115.8(6) . . ?
C4 C9 C3 123.3(5) . . ?
C4 C9 C8 120.9(4) . . ?
O2 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
O2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C1 C12 C20 119.0(3) . . ?
C13 C12 C1 118.7(3) . . ?
C13 C12 C20 122.3(4) . . ?
C12 C13 H13 115.4 . . ?
C12 C13 C14 129.1(3) . . ?
C14 C13 H13 115.4 . . ?
C15 C14 C13 123.1(4) . . ?
C15 C14 C19 116.4(4) . . ?
C19 C14 C13 120.3(4) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 C14 122.0(4) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.7(4) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 Cl1 119.5(4) . . ?
C18 C17 Cl1 119.6(4) . . ?
C18 C17 C16 120.9(4) . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.2(4) . . ?
C19 C18 H18 120.4 . . ?
C14 C19 H19 119.2 . . ?
C18 C19 C14 121.7(4) . . ?
C18 C19 H19 119.2 . . ?
C21 C20 C12 119.8(3) . . ?
C25 C20 C12 121.2(3) . . ?
C25 C20 C21 119.0(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.8 . . ?
O3 C22 C21 124.9(3) . . ?
O3 C22 C23 114.8(3) . . ?
C21 C22 C23 120.3(3) . . ?
O4 C23 C22 116.0(3) . . ?
O4 C23 C24 124.7(3) . . ?
C24 C23 C22 119.3(3) . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.3(3) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 C24 120.6(3) . . ?
C20 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
O3 C26 H26A 109.5 . . ?
O3 C26 H26B 109.5 . . ?
O3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 C27 H27A 109.5 . . ?
O4 C27 H27B 109.5 . . ?
O4 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 C17 C18 C19 179.6(3) . . . . ?
O1 C5 C6 O2 -1.1(4) . . . . ?
O1 C5 C6 C7 178.2(3) . . . . ?
O2 C6 C7 C8 178.5(3) . . . . ?
O3 C22 C23 O4 0.2(4) . . . . ?
O3 C22 C23 C24 179.4(3) . . . . ?
O4 C23 C24 C25 179.4(3) . . . . ?
N1 C1 C8 C7 -176.8(3) . . . . ?
N1 C1 C8 C9 2.1(5) . . . . ?
N1 C1 C12 C13 38.5(4) . . . . ?
N1 C1 C12 C20 -138.5(3) . . . . ?
N1 C2 C3 C9 1.7(8) . . . . ?
C1 N1 C2 C3 -0.2(7) . . . . ?
C1 C8 C9 C3 -0.6(5) . . . . ?
C1 C8 C9 C4 178.8(3) . . . . ?
C1 C12 C13 C14 -166.4(3) . . . . ?
C1 C12 C20 C21 50.2(4) . . . . ?
C1 C12 C20 C25 -128.7(4) . . . . ?
C2 N1 C1 C8 -1.7(5) . . . . ?
C2 N1 C1 C12 177.8(3) . . . . ?
C2 C3 C9 C4 179.4(4) . . . . ?
C2 C3 C9 C8 -1.1(6) . . . . ?
C4 C5 C6 O2 179.6(3) . . . . ?
C4 C5 C6 C7 -1.1(5) . . . . ?
C5 C4 C9 C3 179.9(3) . . . . ?
C5 C4 C9 C8 0.5(6) . . . . ?
C5 C6 C7 C8 -0.7(5) . . . . ?
C6 C7 C8 C1 -178.8(3) . . . . ?
C6 C7 C8 C9 2.3(5) . . . . ?
C7 C8 C9 C3 178.4(3) . . . . ?
C7 C8 C9 C4 -2.2(5) . . . . ?
C8 C1 C12 C13 -142.1(3) . . . . ?
C8 C1 C12 C20 40.9(4) . . . . ?
C9 C4 C5 O1 -178.0(3) . . . . ?
C9 C4 C5 C6 1.2(6) . . . . ?
C10 O2 C6 C5 175.2(3) . . . . ?
C10 O2 C6 C7 -4.0(5) . . . . ?
C11 O1 C5 C4 1.5(6) . . . . ?
C11 O1 C5 C6 -177.7(3) . . . . ?
C12 C1 C8 C7 3.7(5) . . . . ?
C12 C1 C8 C9 -177.4(3) . . . . ?
C12 C13 C14 C15 34.7(6) . . . . ?
C12 C13 C14 C19 -150.6(4) . . . . ?
C12 C20 C21 C22 179.7(3) . . . . ?
C12 C20 C25 C24 178.6(3) . . . . ?
C13 C12 C20 C21 -126.7(4) . . . . ?
C13 C12 C20 C25 54.4(5) . . . . ?
C13 C14 C15 C16 176.1(3) . . . . ?
C13 C14 C19 C18 -176.9(3) . . . . ?
C14 C15 C16 C17 -0.1(6) . . . . ?
C15 C14 C19 C18 -1.8(5) . . . . ?
C15 C16 C17 Cl1 179.7(3) . . . . ?
C15 C16 C17 C18 -0.4(6) . . . . ?
C16 C17 C18 C19 -0.2(6) . . . . ?
C17 C18 C19 C14 1.4(6) . . . . ?
C19 C14 C15 C16 1.2(5) . . . . ?
C20 C12 C13 C14 10.5(6) . . . . ?
C20 C21 C22 O3 -179.0(3) . . . . ?
C20 C21 C22 C23 2.5(5) . . . . ?
C21 C20 C25 C24 -0.3(5) . . . . ?
C21 C22 C23 O4 178.9(3) . . . . ?
C21 C22 C23 C24 -1.9(5) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C23 C24 C25 C20 0.9(5) . . . . ?
C25 C20 C21 C22 -1.3(5) . . . . ?
C26 O3 C22 C21 12.5(5) . . . . ?
C26 O3 C22 C23 -168.8(3) . . . . ?
C27 O4 C23 C22 -171.9(3) . . . . ?
C27 O4 C23 C24 8.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
