# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_rb316_0m
_database_code_depnum_ccdc_archive 'CCDC 2240050'
loop_
_audit_author_name
_audit_author_address
'Dilip K. Maiti'
;University of Calcutta
India
;
_audit_update_record             
;
2023-02-06 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_rb316_0m            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE:A full set of data was collected, however the very high angle data was 
dominated by noise [I/sigma(I) < 1.0] and was omitted. This arbitrary theta 
limit is inappropriate for highly disordered structures. It would rule out all 
macromolecular structures
;
_vrf_PLAT023_rb316_0m            
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..       0.40 Ang-1 
RESPONSE: Due to the weak diffraction produced by these crystals data was 
truncated to include only the portion in which reflections were observed
;
_vrf_PLAT088_rb316_0m            
;
PROBLEM: Poor Data / Parameter Ratio ....................       4.51 Note  
RESPONSE: A full set of data was collected, however the very high angle data 
was dominated by noise [I/sigma(I) < 1.0] and was omitted. A limit on 
data/parameter ratio that properly takes into account the number of 
restraints/ constraints and the redundancy of the measurements would be more 
appropriate
;
_vrf_PLAT340_rb316_0m            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02417 Ang.
RESPONSE: Crystals diffracted extremely weakly. Multiple attempts were made to 
grow better diffracting crystals. Data was collected at two diffrent facilities
 with radiation sources of Mo and Cu . All results were consistent with the 
model in this report. However, all yielded serious problems due to weak 
diffraction and disorder in the atom positions. This structure is reported
 in order to support the exact structure of the molecule, which can be 
assessed based on the available data
;
# end Validation Reply Form
_audit_creation_date             2023-01-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H15 Cl N2 O2, C2 H6 O S'
_chemical_formula_sum            'C25 H21 Cl N2 O3 S'
_chemical_formula_weight         464.95
_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'
S S 0.1246 0.1234 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.012(6)
_cell_length_b                   10.023(8)
_cell_length_c                   11.978(6)
_cell_angle_alpha                94.38(6)
_cell_angle_beta                 109.83(6)
_cell_angle_gamma                93.94(6)
_cell_volume                     1121.6(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    745
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      14.76
_cell_measurement_theta_min      1.98
_shelx_estimated_absorpt_T_max   0.936
_shelx_estimated_absorpt_T_min   0.930
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2528
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        16.644
_diffrn_reflns_theta_max         16.644
_diffrn_reflns_theta_min         1.818
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                760
_reflns_number_total             1182
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         1182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0720
_refine_ls_restrained_S_all      1.005
_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)+(0.1531P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1946
_refine_ls_wR_factor_ref         0.2164
_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, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C25) = Uanis(C8)
Uanis(C22) = Uanis(C8) = Uanis(C13)
Uanis(C17) = Uanis(C8)
Uanis(C9) = Uanis(C8)
3.a Me refined with riding coordinates:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C12(H12), C13(H13), C14(H14), C15(H15), C18(H18),
 C19(H19), C21(H21), C22(H22)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.8005(4) -0.0873(4) 0.8404(3) 0.1040(17) Uani 1 1 d . . . . .
N1 N 0.6465(16) 0.1759(15) 0.3996(16) 0.061(4) Uani 1 1 d . . . . .
H1 H 0.694(13) 0.169(12) 0.339(11) 0.092 Uiso 1 1 d . U . . .
N2 N 0.4724(15) 0.2850(12) 0.4464(10) 0.052(3) Uani 1 1 d . . . . .
O1 O 0.5101(9) 0.3102(10) 0.2689(9) 0.079(3) Uani 1 1 d . . . . .
O2 O 0.5833(11) 0.3152(9) 0.8219(8) 0.075(3) Uani 1 1 d . . . . .
C1 C 0.539(2) 0.2581(18) 0.3618(17) 0.064(4) Uani 1 1 d . . . . .
C2 C 0.683(2) 0.1154(18) 0.504(2) 0.056(4) Uani 1 1 d . . . . .
C3 C 0.7869(19) 0.024(2) 0.5255(19) 0.065(4) Uani 1 1 d . . . . .
H3 H 0.831401 0.005462 0.470162 0.078 Uiso 1 1 calc R U . . .
C4 C 0.8217(15) -0.0357(15) 0.626(2) 0.067(4) Uani 1 1 d . . . . .
H4 H 0.890097 -0.096550 0.639121 0.080 Uiso 1 1 calc R U . . .
C5 C 0.760(2) -0.0106(19) 0.7104(14) 0.070(4) Uani 1 1 d . . . . .
C6 C 0.6561(19) 0.079(2) 0.6906(17) 0.061(4) Uani 1 1 d . . . . .
H6 H 0.611438 0.094399 0.746320 0.073 Uiso 1 1 calc R U . . .
C7 C 0.6184(14) 0.1465(13) 0.589(2) 0.052(4) Uani 1 1 d . . . . .
C8 C 0.5145(17) 0.2437(16) 0.5603(14) 0.069(2) Uani 1 1 d . . . . .
C9 C 0.4332(15) 0.3049(13) 0.6200(15) 0.069(2) Uani 1 1 d . . . . .
C10 C 0.3324(16) 0.3839(14) 0.5404(14) 0.050(4) Uani 1 1 d . . . . .
C11 C 0.3629(19) 0.3696(16) 0.4332(15) 0.052(4) Uani 1 1 d . . . . .
C12 C 0.2933(15) 0.4354(14) 0.3367(15) 0.064(4) Uani 1 1 d . . . . .
H12 H 0.315540 0.426851 0.267334 0.077 Uiso 1 1 calc R U . . .
C13 C 0.1891(16) 0.5146(14) 0.3462(13) 0.069(2) Uani 1 1 d . . . . .
H13 H 0.137394 0.556276 0.280556 0.082 Uiso 1 1 calc R U . . .
C14 C 0.1597(13) 0.5335(13) 0.4506(14) 0.067(4) Uani 1 1 d . . . . .
H14 H 0.092271 0.590766 0.455660 0.080 Uiso 1 1 calc R U . . .
C15 C 0.2298(17) 0.4682(15) 0.5469(13) 0.062(4) Uani 1 1 d . . . . .
H15 H 0.208683 0.480142 0.616659 0.075 Uiso 1 1 calc R U . . .
C16 C 0.4605(17) 0.3055(12) 0.7513(14) 0.061(4) Uani 1 1 d . . . . .
C17 C 0.3364(17) 0.2991(13) 0.7941(14) 0.069(2) Uani 1 1 d . . . . .
C18 C 0.3686(16) 0.3433(12) 0.9134(13) 0.071(4) Uani 1 1 d . . . . .
H18 H 0.461817 0.375936 0.959770 0.085 Uiso 1 1 calc R U . . .
C19 C 0.262(2) 0.3393(14) 0.9650(14) 0.083(5) Uani 1 1 d . . . . .
H19 H 0.285279 0.369081 1.045305 0.099 Uiso 1 1 calc R U . . .
C20 C 0.124(2) 0.2912(14) 0.8968(16) 0.063(4) Uani 1 1 d . . . . .
C21 C 0.0905(13) 0.2465(12) 0.7767(15) 0.065(4) Uani 1 1 d . . . . .
H21 H -0.002629 0.214814 0.729323 0.078 Uiso 1 1 calc R U . . .
C22 C 0.2000(16) 0.2501(12) 0.7286(11) 0.069(2) Uani 1 1 d . . . . .
H22 H 0.178527 0.217729 0.648972 0.082 Uiso 1 1 calc R U . . .
C23 C -0.0005(14) 0.2890(13) 0.9440(11) 0.091(5) Uani 1 1 d . . . . .
H23A H -0.086676 0.251454 0.881414 0.136 Uiso 1 1 calc R U . . .
H23B H 0.018696 0.235159 1.009517 0.136 Uiso 1 1 calc R U . . .
H23C H -0.011349 0.379108 0.970527 0.136 Uiso 1 1 calc R U . . .
S1 S 0.8284(4) 0.1678(4) 0.1632(4) 0.1005(18) Uani 1 1 d . . . . .
O3 O 0.8451(9) 0.1468(10) 0.2897(8) 0.102(3) Uani 1 1 d . . . . .
C24 C 0.7854(15) 0.3352(14) 0.1462(11) 0.108(5) Uani 1 1 d . . . . .
H24A H 0.773393 0.354317 0.066207 0.162 Uiso 1 1 calc R U . . .
H24B H 0.698437 0.345921 0.161422 0.162 Uiso 1 1 calc R U . . .
H24C H 0.861195 0.396039 0.201650 0.162 Uiso 1 1 calc R U . . .
C25 C 0.6588(12) 0.0896(11) 0.0750(9) 0.069(2) Uani 1 1 d . . . . .
H25A H 0.642508 0.100131 -0.007390 0.103 Uiso 1 1 calc R U . . .
H25B H 0.654023 -0.004416 0.085519 0.103 Uiso 1 1 calc R U . . .
H25C H 0.587245 0.130249 0.098824 0.103 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 C5 1.726(14) . ?
N1 H1 0.99(12) . ?
N1 C1 1.373(17) . ?
N1 C2 1.379(16) . ?
N2 C1 1.410(17) . ?
N2 C8 1.390(15) . ?
N2 C11 1.406(16) . ?
O1 C1 1.219(16) . ?
O2 C16 1.226(13) . ?
C2 C3 1.407(17) . ?
C2 C7 1.401(16) . ?
C3 H3 0.9300 . ?
C3 C4 1.336(15) . ?
C4 H4 0.9300 . ?
C4 C5 1.368(16) . ?
C5 C6 1.393(17) . ?
C6 H6 0.9300 . ?
C6 C7 1.392(15) . ?
C7 C8 1.448(18) . ?
C8 C9 1.395(17) . ?
C9 C10 1.459(18) . ?
C9 C16 1.501(17) . ?
C10 C11 1.416(15) . ?
C10 C15 1.392(16) . ?
C11 C12 1.375(16) . ?
C12 H12 0.9300 . ?
C12 C13 1.383(16) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(15) . ?
C14 H14 0.9300 . ?
C14 C15 1.371(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.496(18) . ?
C17 C18 1.382(15) . ?
C17 C22 1.358(16) . ?
C18 H18 0.9300 . ?
C18 C19 1.399(18) . ?
C19 H19 0.9300 . ?
C19 C20 1.380(17) . ?
C20 C21 1.392(16) . ?
C20 C23 1.530(17) . ?
C21 H21 0.9300 . ?
C21 C22 1.400(15) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
S1 O3 1.500(8) . ?
S1 C24 1.769(14) . ?
S1 C25 1.757(11) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
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
C1 N1 H1 108(7) . . ?
C1 N1 C2 125.8(15) . . ?
C2 N1 H1 126(7) . . ?
C8 N2 C1 125.2(15) . . ?
C8 N2 C11 109.4(14) . . ?
C11 N2 C1 125.1(15) . . ?
N1 C1 N2 112.9(16) . . ?
O1 C1 N1 124.1(19) . . ?
O1 C1 N2 122.9(18) . . ?
N1 C2 C3 119(2) . . ?
N1 C2 C7 120(2) . . ?
C7 C2 C3 120.3(16) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(14) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 118.9 . . ?
C3 C4 C5 122.2(15) . . ?
C5 C4 H4 118.9 . . ?
C4 C5 Cl1 124(2) . . ?
C4 C5 C6 119.1(13) . . ?
C6 C5 Cl1 117(2) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.9(12) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C8 116.6(17) . . ?
C6 C7 C2 117.8(15) . . ?
C6 C7 C8 126(2) . . ?
N2 C8 C7 118.0(13) . . ?
N2 C8 C9 107.1(16) . . ?
C9 C8 C7 134.7(18) . . ?
C8 C9 C10 110.0(14) . . ?
C8 C9 C16 124.6(15) . . ?
C10 C9 C16 124.9(13) . . ?
C11 C10 C9 104.1(14) . . ?
C15 C10 C9 137.5(16) . . ?
C15 C10 C11 118.3(14) . . ?
N2 C11 C10 109.4(15) . . ?
C12 C11 N2 128.8(15) . . ?
C12 C11 C10 121.8(16) . . ?
C11 C12 H12 121.1 . . ?
C11 C12 C13 117.8(14) . . ?
C13 C12 H12 121.1 . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.8(12) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(12) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 H15 119.9 . . ?
C14 C15 C10 120.1(11) . . ?
C14 C15 H15 119.9 . . ?
O2 C16 C9 119.9(12) . . ?
O2 C16 C17 120.9(13) . . ?
C17 C16 C9 119.1(13) . . ?
C18 C17 C16 115.2(14) . . ?
C22 C17 C16 126.2(16) . . ?
C22 C17 C18 118.6(15) . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(15) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.1(15) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 119.6(13) . . ?
C19 C20 C23 123.8(17) . . ?
C21 C20 C23 116.6(17) . . ?
C20 C21 H21 120.7 . . ?
C20 C21 C22 118.7(13) . . ?
C22 C21 H21 120.7 . . ?
C17 C22 C21 122.3(14) . . ?
C17 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3 S1 C24 105.9(6) . . ?
O3 S1 C25 106.0(5) . . ?
C25 S1 C24 96.4(6) . . ?
S1 C24 H24A 109.5 . . ?
S1 C24 H24B 109.5 . . ?
S1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S1 C25 H25A 109.5 . . ?
S1 C25 H25B 109.5 . . ?
S1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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 C5 C6 C7 179.3(9) . . . . ?
N1 C2 C3 C4 -179.4(11) . . . . ?
N1 C2 C7 C6 178.1(10) . . . . ?
N1 C2 C7 C8 -0.1(16) . . . . ?
N2 C8 C9 C10 2.1(14) . . . . ?
N2 C8 C9 C16 -169.6(10) . . . . ?
N2 C11 C12 C13 -179.4(11) . . . . ?
O2 C16 C17 C18 17.9(17) . . . . ?
O2 C16 C17 C22 -159.3(13) . . . . ?
C1 N1 C2 C3 174.3(11) . . . . ?
C1 N1 C2 C7 -6.9(18) . . . . ?
C1 N2 C8 C7 -11.3(17) . . . . ?
C1 N2 C8 C9 172.6(11) . . . . ?
C1 N2 C11 C10 -173.9(10) . . . . ?
C1 N2 C11 C12 4.2(19) . . . . ?
C2 N1 C1 N2 4.6(17) . . . . ?
C2 N1 C1 O1 179.9(11) . . . . ?
C2 C3 C4 C5 -0.6(19) . . . . ?
C2 C7 C8 N2 8.4(16) . . . . ?
C2 C7 C8 C9 -176.8(14) . . . . ?
C3 C2 C7 C6 -3.1(17) . . . . ?
C3 C2 C7 C8 178.7(11) . . . . ?
C3 C4 C5 Cl1 179.2(10) . . . . ?
C3 C4 C5 C6 1(2) . . . . ?
C4 C5 C6 C7 -2.2(18) . . . . ?
C5 C6 C7 C2 3.3(17) . . . . ?
C5 C6 C7 C8 -178.6(12) . . . . ?
C6 C7 C8 N2 -169.7(10) . . . . ?
C6 C7 C8 C9 5(2) . . . . ?
C7 C2 C3 C4 1.8(18) . . . . ?
C7 C8 C9 C10 -173.1(13) . . . . ?
C7 C8 C9 C16 15(2) . . . . ?
C8 N2 C1 N1 4.8(16) . . . . ?
C8 N2 C1 O1 -170.6(12) . . . . ?
C8 N2 C11 C10 -0.1(12) . . . . ?
C8 N2 C11 C12 178.1(11) . . . . ?
C8 C9 C10 C11 -2.1(13) . . . . ?
C8 C9 C10 C15 -177.5(13) . . . . ?
C8 C9 C16 O2 36.9(18) . . . . ?
C8 C9 C16 C17 -145.3(13) . . . . ?
C9 C10 C11 N2 1.3(12) . . . . ?
C9 C10 C11 C12 -177.0(11) . . . . ?
C9 C10 C15 C14 175.7(13) . . . . ?
C9 C16 C17 C18 -159.9(11) . . . . ?
C9 C16 C17 C22 22.9(18) . . . . ?
C10 C9 C16 O2 -133.7(13) . . . . ?
C10 C9 C16 C17 44.2(17) . . . . ?
C10 C11 C12 C13 -1.4(17) . . . . ?
C11 N2 C1 N1 177.7(10) . . . . ?
C11 N2 C1 O1 2.3(18) . . . . ?
C11 N2 C8 C7 174.9(10) . . . . ?
C11 N2 C8 C9 -1.3(13) . . . . ?
C11 C10 C15 C14 0.8(17) . . . . ?
C11 C12 C13 C14 3.3(18) . . . . ?
C12 C13 C14 C15 -3.1(18) . . . . ?
C13 C14 C15 C10 0.9(18) . . . . ?
C15 C10 C11 N2 177.8(10) . . . . ?
C15 C10 C11 C12 -0.6(16) . . . . ?
C16 C9 C10 C11 169.6(11) . . . . ?
C16 C9 C10 C15 -6(2) . . . . ?
C16 C17 C18 C19 -178.4(11) . . . . ?
C16 C17 C22 C21 179.1(11) . . . . ?
C17 C18 C19 C20 -0.1(19) . . . . ?
C18 C17 C22 C21 2.0(18) . . . . ?
C18 C19 C20 C21 0.1(19) . . . . ?
C18 C19 C20 C23 -177.1(11) . . . . ?
C19 C20 C21 C22 0.8(17) . . . . ?
C20 C21 C22 C17 -1.9(17) . . . . ?
C22 C17 C18 C19 -0.9(18) . . . . ?
C23 C20 C21 C22 178.2(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

