# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_mo_snm_mkk_c2_71b2
_database_code_depnum_ccdc_archive 'CCDC 2472814'
loop_
_audit_author_name
_audit_author_address
'Sourav Chatterjee'
;Ashoka University  
India
;
_audit_update_record             
;
2025-07-15 deposited with the CCDC.	2026-02-13 downloaded from the CCDC.
;
_audit_creation_date             2025-06-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        JP-C2-71-B2
_chemical_formula_moiety         'C23 H18 N2 O2'
_chemical_formula_sum            'C23 H18 N2 O2'
_chemical_formula_weight         354.39
_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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.9065(15)
_cell_length_b                   17.848(4)
_cell_length_c                   11.126(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.918(6)
_cell_angle_gamma                90
_cell_volume                     1767.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8844
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      26.928
_cell_measurement_theta_min      2.158
_shelx_estimated_absorpt_T_max   0.997
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1463 before and 0.0771 after correction.
The Ratio of minimum to maximum transmission is 0.7403.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26831
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.155
_diffrn_reflns_theta_min         2.158
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker apex photon IV'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2960
_reflns_number_total             3899
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         0.188
_refine_diff_density_min         -0.137
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3899
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0313P)²+0.4291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.1023
_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.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C4(H4), C23(H23), C19(H19), C16(H16), C11(H11), C15(H15), C13(H13),
 C21(H21), C3(H3), C22(H22), C2(H2A), C12(H12), C20(H20)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   mixed
_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
O2 O 0.71213(11) 0.35517(6) 0.42473(9) 0.0465(3) Uani 1 1 d . . . . .
N2 N 0.54535(13) 0.25914(7) 0.42292(10) 0.0386(3) Uani 1 1 d . . . . .
O1 O 0.41017(14) 0.13134(6) 0.46679(10) 0.0622(4) Uani 1 1 d . . . . .
N1 N 0.50073(14) 0.12480(7) 0.66068(11) 0.0483(4) Uani 1 1 d . . . . .
C7 C 0.61113(14) 0.31958(7) 0.37401(12) 0.0353(4) Uani 1 1 d . . . . .
C18 C 0.63345(15) 0.22620(8) 0.15014(12) 0.0371(4) Uani 1 1 d . . . . .
C8 C 0.54471(14) 0.34313(7) 0.25349(12) 0.0346(4) Uani 1 1 d . . . . .
C9 C 0.45944(14) 0.41102(7) 0.25147(12) 0.0353(4) Uani 1 1 d . . . . .
C5 C 0.57113(14) 0.22762(8) 0.53701(12) 0.0365(4) Uani 1 1 d . . . . .
C17 C 0.56106(14) 0.30134(7) 0.15032(12) 0.0366(4) Uani 1 1 d . . . . .
C14 C 0.39848(15) 0.43743(8) 0.13976(12) 0.0397(4) Uani 1 1 d . . . . .
C10 C 0.42366(15) 0.45063(8) 0.35723(13) 0.0408(4) Uani 1 1 d . . . . .
H10 H 0.462585 0.433749 0.433024 0.049 Uiso 1 1 calc R U . . .
C4 C 0.65420(15) 0.25707(8) 0.62977(12) 0.0416(4) Uani 1 1 d . . . . .
H4 H 0.707571 0.302634 0.619975 0.050 Uiso 1 1 calc R U . . .
C6 C 0.48855(16) 0.15853(8) 0.54951(13) 0.0429(4) Uani 1 1 d . . . . .
C23 C 0.77148(15) 0.21174(8) 0.20783(13) 0.0424(4) Uani 1 1 d . . . . .
H23 H 0.823591 0.251049 0.248928 0.051 Uiso 1 1 calc R U . . .
C19 C 0.55998(16) 0.16732(8) 0.09027(13) 0.0441(4) Uani 1 1 d . . . . .
H19 H 0.466350 0.176088 0.049264 0.053 Uiso 1 1 calc R U . . .
C16 C 0.50023(17) 0.32992(9) 0.03988(12) 0.0453(4) Uani 1 1 d . . . . .
H16 H 0.513191 0.302296 -0.032014 0.054 Uiso 1 1 calc R U . . .
C11 C 0.33400(16) 0.51273(8) 0.35164(14) 0.0472(4) Uani 1 1 d . . . . .
H11 H 0.309845 0.537943 0.423675 0.057 Uiso 1 1 calc R U . . .
C15 C 0.42420(17) 0.39562(9) 0.03468(13) 0.0473(4) Uani 1 1 d . . . . .
H15 H 0.387548 0.413889 -0.040947 0.057 Uiso 1 1 calc R U . . .
C13 C 0.30932(17) 0.50304(8) 0.13772(14) 0.0475(4) Uani 1 1 d . . . . .
H13 H 0.271140 0.521866 0.062901 0.057 Uiso 1 1 calc R U . . .
C21 C 0.75922(18) 0.08296(9) 0.14795(14) 0.0508(4) Uani 1 1 d . . . . .
H21 H 0.801753 0.034153 0.147645 0.061 Uiso 1 1 calc R U . . .
C3 C 0.66027(16) 0.21912(10) 0.74108(13) 0.0496(4) Uani 1 1 d . . . . .
H3 H 0.717566 0.239140 0.807099 0.060 Uiso 1 1 calc R U . . .
C22 C 0.83350(16) 0.14083(9) 0.20597(14) 0.0482(4) Uani 1 1 d . . . . .
H22 H 0.928272 0.131949 0.245095 0.058 Uiso 1 1 calc R U . . .
C2 C 0.58488(18) 0.15467(10) 0.75334(14) 0.0531(5) Uani 1 1 d . . . . .
H2A H 0.590275 0.129246 0.828381 0.064 Uiso 1 1 calc R U . . .
C12 C 0.27732(18) 0.53963(8) 0.24095(15) 0.0499(4) Uani 1 1 d . . . . .
H12 H 0.216581 0.583392 0.237975 0.060 Uiso 1 1 calc R U . . .
C20 C 0.62201(18) 0.09649(9) 0.09004(14) 0.0513(4) Uani 1 1 d . . . . .
H20 H 0.570161 0.056747 0.049858 0.062 Uiso 1 1 calc R U . . .
C1 C 0.4154(2) 0.05559(10) 0.67766(18) 0.0682(5) Uani 1 1 d . . . . .
H1A H 0.308463 0.065126 0.660524 0.102 Uiso 1 1 calc R U . . .
H1B H 0.429767 0.038433 0.760922 0.102 Uiso 1 1 calc R U . . .
H1C H 0.450954 0.016948 0.622869 0.102 Uiso 1 1 calc R U . . .
H2 H 0.4840(18) 0.2326(9) 0.3789(14) 0.048(4) Uiso 1 1 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
O2 C7 1.2235(15) . ?
N2 C7 1.3507(17) . ?
N2 C5 1.4002(17) . ?
N2 H2 0.863(16) . ?
O1 C6 1.2357(17) . ?
N1 C6 1.3765(18) . ?
N1 C2 1.363(2) . ?
N1 C1 1.466(2) . ?
C7 C8 1.5071(18) . ?
C18 C17 1.4881(19) . ?
C18 C23 1.3918(19) . ?
C18 C19 1.3954(19) . ?
C8 C9 1.4298(18) . ?
C8 C17 1.3807(18) . ?
C9 C14 1.4199(18) . ?
C9 C10 1.4181(19) . ?
C5 C4 1.3556(18) . ?
C5 C6 1.445(2) . ?
C17 C16 1.4209(19) . ?
C14 C15 1.412(2) . ?
C14 C13 1.415(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.366(2) . ?
C4 H4 0.9500 . ?
C4 C3 1.411(2) . ?
C23 H23 0.9500 . ?
C23 C22 1.381(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.354(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.400(2) . ?
C15 H15 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.360(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(2) . ?
C21 C20 1.384(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.341(2) . ?
C22 H22 0.9500 . ?
C2 H2A 0.9500 . ?
C12 H12 0.9500 . ?
C20 H20 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?

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
C7 N2 C5 128.75(12) . . ?
C7 N2 H2 119.0(11) . . ?
C5 N2 H2 112.0(11) . . ?
C6 N1 C1 117.30(14) . . ?
C2 N1 C6 122.24(13) . . ?
C2 N1 C1 120.44(14) . . ?
O2 C7 N2 123.43(12) . . ?
O2 C7 C8 121.75(12) . . ?
N2 C7 C8 114.74(11) . . ?
C23 C18 C17 122.86(12) . . ?
C23 C18 C19 118.26(13) . . ?
C19 C18 C17 118.88(12) . . ?
C9 C8 C7 116.28(11) . . ?
C17 C8 C7 122.67(12) . . ?
C17 C8 C9 121.03(12) . . ?
C14 C9 C8 118.84(12) . . ?
C10 C9 C8 122.92(12) . . ?
C10 C9 C14 118.08(12) . . ?
N2 C5 C6 111.20(11) . . ?
C4 C5 N2 127.09(13) . . ?
C4 C5 C6 121.61(13) . . ?
C8 C17 C18 123.08(12) . . ?
C8 C17 C16 118.50(13) . . ?
C16 C17 C18 118.37(12) . . ?
C15 C14 C9 118.77(13) . . ?
C15 C14 C13 122.05(13) . . ?
C13 C14 C9 119.13(13) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 120.93(13) . . ?
C11 C10 H10 119.5 . . ?
C5 C4 H4 120.5 . . ?
C5 C4 C3 119.07(14) . . ?
C3 C4 H4 120.5 . . ?
O1 C6 N1 121.54(14) . . ?
O1 C6 C5 122.69(13) . . ?
N1 C6 C5 115.77(13) . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.69(14) . . ?
C22 C23 H23 119.7 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.63(14) . . ?
C20 C19 H19 119.7 . . ?
C17 C16 H16 119.2 . . ?
C15 C16 C17 121.57(13) . . ?
C15 C16 H16 119.2 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.74(14) . . ?
C12 C11 H11 119.6 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.12(13) . . ?
C16 C15 H15 119.4 . . ?
C14 C13 H13 119.4 . . ?
C12 C13 C14 121.16(14) . . ?
C12 C13 H13 119.4 . . ?
C22 C21 H21 120.3 . . ?
C22 C21 C20 119.40(14) . . ?
C20 C21 H21 120.3 . . ?
C4 C3 H3 120.1 . . ?
C2 C3 C4 119.76(14) . . ?
C2 C3 H3 120.1 . . ?
C23 C22 H22 119.7 . . ?
C21 C22 C23 120.57(14) . . ?
C21 C22 H22 119.7 . . ?
N1 C2 H2A 119.2 . . ?
C3 C2 N1 121.54(14) . . ?
C3 C2 H2A 119.2 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 119.91(14) . . ?
C13 C12 H12 120.0 . . ?
C19 C20 C21 120.44(15) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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
O2 C7 C8 C9 -68.15(17) . . . . ?
O2 C7 C8 C17 113.33(15) . . . . ?
N2 C7 C8 C9 108.66(13) . . . . ?
N2 C7 C8 C17 -69.86(16) . . . . ?
N2 C5 C4 C3 176.27(13) . . . . ?
N2 C5 C6 O1 2.1(2) . . . . ?
N2 C5 C6 N1 -177.07(12) . . . . ?
C7 N2 C5 C4 9.6(2) . . . . ?
C7 N2 C5 C6 -173.97(13) . . . . ?
C7 C8 C9 C14 177.83(11) . . . . ?
C7 C8 C9 C10 -6.79(18) . . . . ?
C7 C8 C17 C18 5.67(19) . . . . ?
C7 C8 C17 C16 -177.12(12) . . . . ?
C18 C17 C16 C15 175.64(13) . . . . ?
C18 C23 C22 C21 -0.6(2) . . . . ?
C18 C19 C20 C21 -0.9(2) . . . . ?
C8 C9 C14 C15 0.05(19) . . . . ?
C8 C9 C14 C13 177.67(12) . . . . ?
C8 C9 C10 C11 -175.88(12) . . . . ?
C8 C17 C16 C15 -1.7(2) . . . . ?
C9 C8 C17 C18 -172.78(11) . . . . ?
C9 C8 C17 C16 4.43(19) . . . . ?
C9 C14 C15 C16 2.6(2) . . . . ?
C9 C14 C13 C12 -2.1(2) . . . . ?
C9 C10 C11 C12 -1.2(2) . . . . ?
C5 N2 C7 O2 3.0(2) . . . . ?
C5 N2 C7 C8 -173.75(12) . . . . ?
C5 C4 C3 C2 0.3(2) . . . . ?
C17 C18 C23 C22 179.44(13) . . . . ?
C17 C18 C19 C20 -178.72(13) . . . . ?
C17 C8 C9 C14 -3.62(18) . . . . ?
C17 C8 C9 C10 171.75(12) . . . . ?
C17 C16 C15 C14 -1.9(2) . . . . ?
C14 C9 C10 C11 -0.47(19) . . . . ?
C14 C13 C12 C11 0.5(2) . . . . ?
C10 C9 C14 C15 -175.55(13) . . . . ?
C10 C9 C14 C13 2.06(19) . . . . ?
C10 C11 C12 C13 1.2(2) . . . . ?
C4 C5 C6 O1 178.76(14) . . . . ?
C4 C5 C6 N1 -0.4(2) . . . . ?
C4 C3 C2 N1 -0.5(2) . . . . ?
C6 N1 C2 C3 0.3(2) . . . . ?
C6 C5 C4 C3 0.2(2) . . . . ?
C23 C18 C17 C8 -48.84(19) . . . . ?
C23 C18 C17 C16 133.94(14) . . . . ?
C23 C18 C19 C20 0.9(2) . . . . ?
C19 C18 C17 C8 130.79(14) . . . . ?
C19 C18 C17 C16 -46.42(18) . . . . ?
C19 C18 C23 C22 -0.2(2) . . . . ?
C15 C14 C13 C12 175.41(14) . . . . ?
C13 C14 C15 C16 -174.89(14) . . . . ?
C22 C21 C20 C19 0.0(2) . . . . ?
C2 N1 C6 O1 -178.99(15) . . . . ?
C2 N1 C6 C5 0.2(2) . . . . ?
C20 C21 C22 C23 0.7(2) . . . . ?
C1 N1 C6 O1 -0.7(2) . . . . ?
C1 N1 C6 C5 178.48(13) . . . . ?
C1 N1 C2 C3 -177.96(15) . . . . ?

_olex2_exptl_crystal_mounting_method 'Nylone Loop'
_olex2_submission_original_sample_id JP-C2-71-B2
_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_mo_snm_mkk_c2_125_b_1
_database_code_depnum_ccdc_archive 'CCDC 2475895'
loop_
_audit_author_name
_audit_author_address
'Sourav Chatterjee'
;Ashoka University  
India
;
_audit_update_record             
;
2025-07-25 deposited with the CCDC.	2026-02-13 downloaded from the CCDC.
;
_audit_creation_date             2025-07-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7311)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        SNM_MKK_C2_125_B1
_chemical_formula_moiety         'C31 H19 Br F6 N2 O2, [+ solvents]'
_chemical_formula_sum            'C31 H19 Br F6 N2 O2'
_chemical_formula_weight         645.39
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
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'
'-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                   16.923(2)
_cell_length_b                   17.004(2)
_cell_length_c                   19.383(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5577.8(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9718
_cell_measurement_temperature    118.00
_cell_measurement_theta_max      23.369
_cell_measurement_theta_min      2.421
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    1.546
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5670
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1014 before and 0.0761 after correction.
The Ratio of minimum to maximum transmission is 0.7606.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.012
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            163058
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.344
_diffrn_reflns_theta_min         1.997
_diffrn_ambient_temperature      118.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker apex photon IV'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4328
_reflns_number_total             6260
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         1.652
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       0.0039(6)
_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   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         6260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1050
_refine_ls_R_factor_gt           0.0770
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1247P)²+8.5869P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2191
_refine_ls_wR_factor_ref         0.2474
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C18) = Uanis(F6)
3.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B)
3.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C16(H16), C12(H12), C4(H4), C23(H23), C14(H14), C28(H28), C27(H27),
 C10(H10), C24(H24), C9(H9), C31(H31), C30(H30), C5(H5), C7(H7), C6(H6)
;
_atom_sites_solution_hydrogens   mixed
_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
Br1 Br 0.23933(5) 0.72138(4) 0.18890(3) 0.0856(3) Uani 1 1 d . . . . .
O2 O 0.42898(14) 0.56153(15) 0.48279(14) 0.0426(6) Uani 1 1 d . . . . .
O1 O 0.31487(16) 0.30748(16) 0.53458(16) 0.0503(7) Uani 1 1 d . . . . .
N2 N 0.31288(18) 0.60974(17) 0.52505(15) 0.0394(7) Uani 1 1 d . . . . .
N1 N 0.39670(18) 0.41317(17) 0.52396(16) 0.0381(7) Uani 1 1 d . . . . .
C21 C 0.3664(2) 0.5495(2) 0.51334(18) 0.0362(7) Uani 1 1 d . . . . .
C19 C 0.3781(2) 0.3363(2) 0.51678(18) 0.0379(7) Uani 1 1 d . . . . .
C20 C 0.3426(2) 0.4734(2) 0.53971(19) 0.0387(8) Uani 1 1 d . . . . .
C2 C 0.4395(2) 0.2855(2) 0.4822(2) 0.0401(8) Uani 1 1 d . . . . .
C11 C 0.4359(2) 0.3711(2) 0.37620(19) 0.0447(8) Uani 1 1 d . . . . .
C1 C 0.4640(2) 0.3014(2) 0.4156(2) 0.0449(8) Uani 1 1 d . . . . .
C3 C 0.4664(2) 0.2165(2) 0.5177(2) 0.0454(9) Uani 1 1 d . . . . .
C25 C 0.3314(2) 0.6874(2) 0.4953(2) 0.0432(8) Uani 1 1 d . . . . .
H25A H 0.388890 0.697226 0.499576 0.052 Uiso 1 1 calc R U . . .
H25B H 0.303509 0.728570 0.522013 0.052 Uiso 1 1 calc R U . . .
C26 C 0.3080(2) 0.6936(2) 0.4207(2) 0.0403(8) Uani 1 1 d . . . . .
F5 F 0.2272(3) 0.5194(2) 0.2772(4) 0.135(2) Uani 1 1 d . . . . .
C22 C 0.2432(2) 0.5992(2) 0.5600(2) 0.0498(10) Uani 1 1 d . . . . .
H22 H 0.208911 0.642682 0.566853 0.060 Uiso 1 1 calc R U . . .
C16 C 0.4885(2) 0.4243(3) 0.3472(2) 0.0515(10) Uani 1 1 d . . . . .
H16 H 0.543740 0.415762 0.351878 0.062 Uiso 1 1 calc R U . . .
C12 C 0.3553(2) 0.3839(2) 0.3669(2) 0.0510(10) Uani 1 1 d . . . . .
H12 H 0.317975 0.348235 0.386004 0.061 Uiso 1 1 calc R U . . .
C4 C 0.4450(3) 0.1995(3) 0.5866(3) 0.0548(10) Uani 1 1 d . . . . .
H4 H 0.410876 0.234257 0.610766 0.066 Uiso 1 1 calc R U . . .
C23 C 0.2228(3) 0.5284(3) 0.5847(3) 0.0599(12) Uani 1 1 d . . . . .
H23 H 0.174593 0.522129 0.609190 0.072 Uiso 1 1 calc R U . . .
C14 C 0.3826(3) 0.5022(3) 0.3023(2) 0.0563(10) Uani 1 1 d . . . . .
H14 H 0.364602 0.546916 0.277433 0.068 Uiso 1 1 calc R U . . .
C13 C 0.3292(3) 0.4493(3) 0.3295(2) 0.0550(10) Uani 1 1 d . . . . .
C8 C 0.5191(3) 0.1647(2) 0.4827(3) 0.0560(11) Uani 1 1 d . . . . .
C28 C 0.2098(3) 0.6909(3) 0.3309(2) 0.0560(10) Uani 1 1 d . . . . .
H28 H 0.156750 0.682793 0.316573 0.067 Uiso 1 1 calc R U . . .
C27 C 0.2304(2) 0.6826(2) 0.3993(2) 0.0484(9) Uani 1 1 d . . . . .
H27 H 0.191078 0.669170 0.432281 0.058 Uiso 1 1 calc R U . . .
C10 C 0.5167(3) 0.2491(3) 0.3824(2) 0.0581(11) Uani 1 1 d . . . . .
H10 H 0.534370 0.260233 0.336950 0.070 Uiso 1 1 calc R U . . .
C15 C 0.4619(3) 0.4895(3) 0.3117(2) 0.0535(10) Uani 1 1 d . . . . .
C24 C 0.2728(3) 0.4636(3) 0.5742(2) 0.0532(10) Uani 1 1 d . . . . .
H24 H 0.258150 0.413201 0.591073 0.064 Uiso 1 1 calc R U . . .
C29 C 0.2664(3) 0.7108(2) 0.2839(3) 0.0549(11) Uani 1 1 d . . . . .
C9 C 0.5425(3) 0.1826(3) 0.4153(3) 0.0629(12) Uani 1 1 d . . . . .
H9 H 0.577207 0.147855 0.391699 0.076 Uiso 1 1 calc R U . . .
C31 C 0.3635(3) 0.7134(3) 0.3719(3) 0.0615(12) Uani 1 1 d . . . . .
H31 H 0.416827 0.720951 0.385587 0.074 Uiso 1 1 calc R U . . .
C30 C 0.3432(3) 0.7225(3) 0.3035(3) 0.0693(14) Uani 1 1 d . . . . .
H30 H 0.382024 0.736733 0.270371 0.083 Uiso 1 1 calc R U . . .
C5 C 0.4733(3) 0.1332(3) 0.6189(3) 0.0692(14) Uani 1 1 d . . . . .
H5 H 0.457987 0.122128 0.665003 0.083 Uiso 1 1 calc R U . . .
C7 C 0.5469(3) 0.0971(3) 0.5185(4) 0.0768(17) Uani 1 1 d . . . . .
H7 H 0.581878 0.061772 0.495988 0.092 Uiso 1 1 calc R U . . .
F3 F 0.5186(4) 0.6138(4) 0.3131(4) 0.179(3) Uani 1 1 d . . . . .
C17 C 0.5193(3) 0.5470(4) 0.2820(3) 0.0766(16) Uani 1 1 d . . . . .
F2 F 0.5913(3) 0.5301(5) 0.2910(5) 0.246(5) Uani 1 1 d . . . . .
C6 C 0.5242(3) 0.0823(3) 0.5843(4) 0.0795(17) Uani 1 1 d . . . . .
H6 H 0.543215 0.036588 0.607156 0.095 Uiso 1 1 calc R U . . .
F1 F 0.5095(6) 0.5626(5) 0.2218(3) 0.244(5) Uani 1 1 d . . . . .
C18 C 0.2427(4) 0.4592(7) 0.3190(7) 0.1347(18) Uani 1 1 d . . . . .
F6 F 0.2100(2) 0.4906(3) 0.3759(3) 0.1347(18) Uani 1 1 d . . . . .
H1 H 0.443(3) 0.429(2) 0.511(2) 0.034(10) Uiso 1 1 d . . . . .
F4 F 0.2053(3) 0.4012(2) 0.3040(5) 0.216(5) Uani 1 1 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
Br1 C29 1.906(5) . ?
O2 C21 1.231(4) . ?
O1 C19 1.226(4) . ?
N2 C21 1.386(4) . ?
N2 C25 1.475(5) . ?
N2 C22 1.372(5) . ?
N1 C19 1.352(5) . ?
N1 C20 1.407(4) . ?
N1 H1 0.87(4) . ?
C21 C20 1.447(5) . ?
C19 C2 1.507(5) . ?
C20 C24 1.369(5) . ?
C2 C1 1.384(6) . ?
C2 C3 1.435(5) . ?
C11 C1 1.487(6) . ?
C11 C16 1.389(6) . ?
C11 C12 1.394(6) . ?
C1 C10 1.414(6) . ?
C3 C4 1.413(7) . ?
C3 C8 1.425(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.505(5) . ?
C26 C27 1.389(5) . ?
C26 C31 1.375(6) . ?
F5 C18 1.331(12) . ?
C22 H22 0.9500 . ?
C22 C23 1.340(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.380(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.399(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.403(6) . ?
C14 H14 0.9500 . ?
C14 C13 1.379(7) . ?
C14 C15 1.372(7) . ?
C13 C18 1.488(9) . ?
C8 C9 1.400(7) . ?
C8 C7 1.423(7) . ?
C28 H28 0.9500 . ?
C28 C27 1.379(6) . ?
C28 C29 1.364(7) . ?
C27 H27 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.369(7) . ?
C15 C17 1.495(7) . ?
C24 H24 0.9500 . ?
C29 C30 1.369(8) . ?
C9 H9 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.378(7) . ?
C30 H30 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.394(9) . ?
C7 H7 0.9500 . ?
C7 C6 1.355(9) . ?
F3 C17 1.285(8) . ?
C17 F2 1.263(8) . ?
C17 F1 1.208(8) . ?
C6 H6 0.9500 . ?
C18 F6 1.344(13) . ?
C18 F4 1.208(12) . ?

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
C21 N2 C25 117.3(3) . . ?
C22 N2 C21 123.0(3) . . ?
C22 N2 C25 119.6(3) . . ?
C19 N1 C20 125.1(3) . . ?
C19 N1 H1 119(3) . . ?
C20 N1 H1 115(3) . . ?
O2 C21 N2 121.2(3) . . ?
O2 C21 C20 123.9(3) . . ?
N2 C21 C20 114.9(3) . . ?
O1 C19 N1 124.1(3) . . ?
O1 C19 C2 119.9(3) . . ?
N1 C19 C2 116.0(3) . . ?
N1 C20 C21 113.2(3) . . ?
C24 C20 N1 125.4(3) . . ?
C24 C20 C21 121.4(3) . . ?
C1 C2 C19 120.6(3) . . ?
C1 C2 C3 120.8(3) . . ?
C3 C2 C19 118.3(3) . . ?
C16 C11 C1 121.5(4) . . ?
C16 C11 C12 118.3(4) . . ?
C12 C11 C1 120.3(4) . . ?
C2 C1 C11 122.6(3) . . ?
C2 C1 C10 119.4(4) . . ?
C10 C1 C11 118.0(4) . . ?
C4 C3 C2 122.5(4) . . ?
C4 C3 C8 118.9(4) . . ?
C8 C3 C2 118.5(4) . . ?
N2 C25 H25A 109.1 . . ?
N2 C25 H25B 109.1 . . ?
N2 C25 C26 112.4(3) . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
C27 C26 C25 121.8(4) . . ?
C31 C26 C25 119.9(4) . . ?
C31 C26 C27 118.3(4) . . ?
N2 C22 H22 119.5 . . ?
C23 C22 N2 121.1(4) . . ?
C23 C22 H22 119.5 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 121.0(4) . . ?
C15 C16 H16 119.5 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(4) . . ?
C13 C12 H12 120.0 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(5) . . ?
C5 C4 H4 119.7 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.9(4) . . ?
C24 C23 H23 120.1 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C15 C14 C13 119.1(4) . . ?
C12 C13 C18 118.1(6) . . ?
C14 C13 C12 120.7(4) . . ?
C14 C13 C18 121.2(6) . . ?
C9 C8 C3 119.1(4) . . ?
C9 C8 C7 122.5(5) . . ?
C7 C8 C3 118.3(5) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C29 C28 C27 119.4(4) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.7(4) . . ?
C28 C27 H27 119.6 . . ?
C1 C10 H10 119.7 . . ?
C9 C10 C1 120.7(5) . . ?
C9 C10 H10 119.7 . . ?
C16 C15 C17 120.3(4) . . ?
C14 C15 C16 120.8(4) . . ?
C14 C15 C17 118.9(4) . . ?
C20 C24 C23 119.7(4) . . ?
C20 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C28 C29 Br1 120.0(4) . . ?
C28 C29 C30 121.1(5) . . ?
C30 C29 Br1 118.8(4) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.6(4) . . ?
C10 C9 H9 119.2 . . ?
C26 C31 H31 119.4 . . ?
C26 C31 C30 121.3(4) . . ?
C30 C31 H31 119.4 . . ?
C29 C30 C31 119.2(5) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(5) . . ?
C6 C5 H5 119.8 . . ?
C8 C7 H7 119.5 . . ?
C6 C7 C8 121.0(5) . . ?
C6 C7 H7 119.5 . . ?
F3 C17 C15 113.0(5) . . ?
F2 C17 C15 115.2(5) . . ?
F2 C17 F3 98.4(8) . . ?
F1 C17 C15 115.2(6) . . ?
F1 C17 F3 104.9(7) . . ?
F1 C17 F2 108.5(7) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.8(5) . . ?
C7 C6 H6 119.6 . . ?
F5 C18 C13 111.4(8) . . ?
F5 C18 F6 96.5(8) . . ?
F6 C18 C13 109.7(9) . . ?
F4 C18 F5 112.3(9) . . ?
F4 C18 C13 117.1(8) . . ?
F4 C18 F6 107.8(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C29 C30 C31 -178.7(4) . . . . ?
O2 C21 C20 N1 -3.0(5) . . . . ?
O2 C21 C20 C24 179.0(4) . . . . ?
O1 C19 C2 C1 117.9(4) . . . . ?
O1 C19 C2 C3 -56.5(5) . . . . ?
N2 C21 C20 N1 177.2(3) . . . . ?
N2 C21 C20 C24 -0.8(5) . . . . ?
N2 C25 C26 C27 58.8(4) . . . . ?
N2 C25 C26 C31 -123.6(4) . . . . ?
N2 C22 C23 C24 -0.6(8) . . . . ?
N1 C19 C2 C1 -60.0(5) . . . . ?
N1 C19 C2 C3 125.6(4) . . . . ?
N1 C20 C24 C23 -177.9(4) . . . . ?
C21 N2 C25 C26 82.4(4) . . . . ?
C21 N2 C22 C23 -0.5(6) . . . . ?
C21 C20 C24 C23 -0.2(7) . . . . ?
C19 N1 C20 C21 -152.3(3) . . . . ?
C19 N1 C20 C24 25.6(6) . . . . ?
C19 C2 C1 C11 4.0(5) . . . . ?
C19 C2 C1 C10 -174.8(4) . . . . ?
C19 C2 C3 C4 -8.0(5) . . . . ?
C19 C2 C3 C8 174.6(3) . . . . ?
C20 N1 C19 O1 -13.1(6) . . . . ?
C20 N1 C19 C2 164.7(3) . . . . ?
C2 C1 C10 C9 1.0(6) . . . . ?
C2 C3 C4 C5 -178.9(4) . . . . ?
C2 C3 C8 C9 -0.3(6) . . . . ?
C2 C3 C8 C7 178.8(4) . . . . ?
C11 C1 C10 C9 -177.8(4) . . . . ?
C11 C16 C15 C14 -1.9(7) . . . . ?
C11 C16 C15 C17 178.8(5) . . . . ?
C11 C12 C13 C14 -1.0(7) . . . . ?
C11 C12 C13 C18 178.1(6) . . . . ?
C1 C2 C3 C4 177.7(4) . . . . ?
C1 C2 C3 C8 0.2(5) . . . . ?
C1 C11 C16 C15 -178.9(4) . . . . ?
C1 C11 C12 C13 -179.6(4) . . . . ?
C1 C10 C9 C8 -1.1(7) . . . . ?
C3 C2 C1 C11 178.3(3) . . . . ?
C3 C2 C1 C10 -0.5(6) . . . . ?
C3 C4 C5 C6 0.8(7) . . . . ?
C3 C8 C9 C10 0.7(7) . . . . ?
C3 C8 C7 C6 -0.3(7) . . . . ?
C25 N2 C21 O2 4.1(5) . . . . ?
C25 N2 C21 C20 -176.1(3) . . . . ?
C25 N2 C22 C23 176.7(4) . . . . ?
C25 C26 C27 C28 178.0(4) . . . . ?
C25 C26 C31 C30 -177.4(4) . . . . ?
C26 C31 C30 C29 -0.6(8) . . . . ?
C22 N2 C21 O2 -178.7(4) . . . . ?
C22 N2 C21 C20 1.2(5) . . . . ?
C22 N2 C25 C26 -95.0(4) . . . . ?
C22 C23 C24 C20 0.9(8) . . . . ?
C16 C11 C1 C2 125.4(4) . . . . ?
C16 C11 C1 C10 -55.8(5) . . . . ?
C16 C11 C12 C13 -0.3(6) . . . . ?
C16 C15 C17 F3 -110.8(7) . . . . ?
C16 C15 C17 F2 1.2(10) . . . . ?
C16 C15 C17 F1 128.7(8) . . . . ?
C12 C11 C1 C2 -55.3(5) . . . . ?
C12 C11 C1 C10 123.5(4) . . . . ?
C12 C11 C16 C15 1.8(6) . . . . ?
C12 C13 C18 F5 -174.1(7) . . . . ?
C12 C13 C18 F6 80.3(9) . . . . ?
C12 C13 C18 F4 -43.0(14) . . . . ?
C4 C3 C8 C9 -177.8(4) . . . . ?
C4 C3 C8 C7 1.2(6) . . . . ?
C4 C5 C6 C7 0.1(8) . . . . ?
C14 C13 C18 F5 4.9(12) . . . . ?
C14 C13 C18 F6 -100.6(9) . . . . ?
C14 C13 C18 F4 136.1(10) . . . . ?
C14 C15 C17 F3 70.0(8) . . . . ?
C14 C15 C17 F2 -178.0(8) . . . . ?
C14 C15 C17 F1 -50.6(9) . . . . ?
C13 C14 C15 C16 0.6(7) . . . . ?
C13 C14 C15 C17 179.9(5) . . . . ?
C8 C3 C4 C5 -1.5(6) . . . . ?
C8 C7 C6 C5 -0.4(8) . . . . ?
C28 C29 C30 C31 0.4(8) . . . . ?
C27 C26 C31 C30 0.2(7) . . . . ?
C27 C28 C29 Br1 179.3(3) . . . . ?
C27 C28 C29 C30 0.2(7) . . . . ?
C15 C14 C13 C12 0.8(7) . . . . ?
C15 C14 C13 C18 -178.2(7) . . . . ?
C29 C28 C27 C26 -0.6(7) . . . . ?
C9 C8 C7 C6 178.7(5) . . . . ?
C31 C26 C27 C28 0.4(6) . . . . ?
C7 C8 C9 C10 -178.2(5) . . . . ?

_olex2_exptl_crystal_mounting_method 'Nylone Loop'
_olex2_submission_original_sample_id SNM_MKK_C2_125_B1
_olex2_submission_special_instructions 'No special instructions were received'
