# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_aks145
_database_code_depnum_ccdc_archive 'CCDC 2262318'
loop_
_audit_author_name
_audit_author_address
'Aradhana Sahoo'
;University of Hyderabad
India
;
_audit_update_record             
;
2023-05-11 deposited with the CCDC.	2023-06-28 downloaded from the CCDC.
;
_audit_creation_date             2023-01-05
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H31 N O4 S'
_chemical_formula_sum            'C34 H31 N O4 S'
_chemical_formula_weight         549.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
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'
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      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                   13.3009(3)
_cell_length_b                   11.1099(3)
_cell_length_c                   19.7682(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.282(2)
_cell_angle_gamma                90
_cell_volume                     2916.39(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10323
_cell_measurement_temperature    258
_cell_measurement_theta_max      22.9340
_cell_measurement_theta_min      2.0540
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35706
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.257
_diffrn_reflns_theta_min         2.064
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      258
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00  21.00   0.50    2.00    --  -15.60 -94.00   0.00  116
  2  ω      5.00  66.00   0.50    2.00    --   16.22-118.00 -23.00  122
  3  ω    -54.00  41.00   0.50    2.00    --   16.22 -45.00 -60.00  190
  4  ω     -8.00  86.00   0.50    2.00    --   16.22  45.00 -90.00  188
  5  ω    -40.00  55.00   0.50    2.00    --  -15.60  45.00-180.00  190
  6  ω    -43.00  -9.00   0.50    2.00    --  -15.60  61.00-120.00   68
  7  ω    -90.00 -28.00   0.50    2.00    --  -15.60 158.00-143.00  124
  8  ω    -88.00  16.00   0.50    2.00    --  -15.60 -77.00 -60.00  208
  9  ω     28.00  91.00   0.50    2.00    --   16.22-158.00-177.00  126
 10  ω    -66.00  -5.00   0.50    2.00    --  -15.60 118.00  62.00  122
 11  ω    -88.00  16.00   0.50    2.00    --  -15.60 -77.00 120.00  208
 12  ω    -88.00  16.00   0.50    2.00    --  -15.60 -77.00 150.00  208
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0075745000
_diffrn_orient_matrix_UB_12      -0.0595935000
_diffrn_orient_matrix_UB_13      -0.0121195000
_diffrn_orient_matrix_UB_21      0.0003378000
_diffrn_orient_matrix_UB_22      -0.0213053000
_diffrn_orient_matrix_UB_23      0.0338417000
_diffrn_orient_matrix_UB_31      -0.0528681000
_diffrn_orient_matrix_UB_32      0.0083550000
_diffrn_orient_matrix_UB_33      -0.0000995000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3511
_reflns_number_total             6241
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         6241
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.020
_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)+(0.0646P)²+0.8311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1660
_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:
 C20(H20), C24(H24), C17(H17), C16(H16), C13(H13), C21(H21), C14(H14),
 C23(H23), C2(H2), C9(H9), C26(H26), C30(H30), C27(H27), C29(H29), C5(H5),
 C7(H7), C3(H3), C8(H8), C4(H4)
2.b Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C34(H34A,H34B,H34C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C)
;
_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
S1 S 0.28725(5) 0.64983(6) 0.66390(4) 0.0559(2) Uani 1 1 d . . . . .
O0AA O 0.24635(14) 0.67564(18) 0.59746(10) 0.0738(6) Uani 1 1 d . . . . .
O2 O 0.29481(14) 0.74246(16) 0.71425(10) 0.0714(6) Uani 1 1 d . . . . .
O4 O -0.12227(15) 0.03256(18) 0.53163(11) 0.0790(6) Uani 1 1 d . . . . .
N1 N 0.21916(14) 0.54393(18) 0.69454(10) 0.0503(5) Uani 1 1 d . . . . .
O3 O 0.43544(16) 0.1777(2) 0.49944(11) 0.0920(7) Uani 1 1 d . . . . .
C19 C 0.24142(17) 0.3775(2) 0.61265(12) 0.0464(6) Uani 1 1 d . . . . .
C18 C 0.17237(17) 0.4543(2) 0.65048(12) 0.0475(6) Uani 1 1 d . . . . .
C12 C 0.01960(17) 0.3373(2) 0.61445(12) 0.0466(6) Uani 1 1 d . . . . .
C11 C 0.07169(18) 0.4438(2) 0.64657(12) 0.0489(6) Uani 1 1 d . . . . .
C25 C 0.41003(18) 0.5954(2) 0.65513(13) 0.0508(6) Uani 1 1 d . . . . .
C20 C 0.32615(18) 0.3265(2) 0.64433(13) 0.0520(6) Uani 1 1 d . . . . .
H20 H 0.338966 0.338166 0.690608 0.062 Uiso 1 1 calc R . . . .
C24 C 0.22390(19) 0.3579(2) 0.54341(13) 0.0547(7) Uani 1 1 d . . . . .
H24 H 0.166950 0.390953 0.521101 0.066 Uiso 1 1 calc R . . . .
C17 C -0.06291(18) 0.3493(2) 0.56972(13) 0.0557(7) Uani 1 1 d . . . . .
H17 H -0.086372 0.426075 0.558737 0.067 Uiso 1 1 calc R . . . .
C15 C -0.0792(2) 0.1371(3) 0.55667(13) 0.0566(7) Uani 1 1 d . . . . .
C16 C -0.1121(2) 0.2509(3) 0.54054(14) 0.0605(7) Uani 1 1 d . . . . .
H16 H -0.167330 0.261924 0.510121 0.073 Uiso 1 1 calc R . . . .
C13 C 0.0519(2) 0.2206(2) 0.62951(13) 0.0575(7) Uani 1 1 d . . . . .
H13 H 0.107771 0.209027 0.659242 0.069 Uiso 1 1 calc R . . . .
C10 C 0.00407(18) 0.5382(2) 0.67379(14) 0.0554(7) Uani 1 1 d . . . . .
C21 C 0.39308(19) 0.2578(2) 0.60858(15) 0.0602(7) Uani 1 1 d . . . . .
H21 H 0.449705 0.223619 0.630679 0.072 Uiso 1 1 calc R . . . .
C1 C -0.05574(18) 0.5145(3) 0.72978(14) 0.0591(7) Uani 1 1 d . . . . .
C14 C 0.0031(2) 0.1226(3) 0.60151(14) 0.0631(8) Uani 1 1 d . . . . .
H14 H 0.025585 0.045517 0.612854 0.076 Uiso 1 1 calc R . . . .
C22 C 0.3739(2) 0.2416(3) 0.54006(15) 0.0624(7) Uani 1 1 d . . . . .
C23 C 0.2890(2) 0.2908(3) 0.50748(14) 0.0631(7) Uani 1 1 d . . . . .
H23 H 0.275952 0.278532 0.461277 0.076 Uiso 1 1 calc R . . . .
C28 C 0.6022(2) 0.5034(3) 0.64100(16) 0.0640(8) Uani 1 1 d . . . . .
C2 C -0.0482(2) 0.4066(3) 0.76708(14) 0.0654(8) Uani 1 1 d . . . . .
H2 H -0.002330 0.348273 0.755154 0.078 Uiso 1 1 calc R . . . .
C6 C -0.1248(2) 0.6035(3) 0.75030(17) 0.0721(9) Uani 1 1 d . . . . .
C9 C -0.0057(2) 0.6468(3) 0.64048(17) 0.0704(8) Uani 1 1 d . . . . .
H9 H 0.033741 0.662554 0.604131 0.084 Uiso 1 1 calc R . . . .
C26 C 0.4461(2) 0.5827(3) 0.59195(14) 0.0665(8) Uani 1 1 d . . . . .
H26 H 0.406607 0.604620 0.553583 0.080 Uiso 1 1 calc R . . . .
C30 C 0.4703(2) 0.5638(3) 0.71102(14) 0.0682(8) Uani 1 1 d . . . . .
H30 H 0.446616 0.573203 0.754076 0.082 Uiso 1 1 calc R . . . .
C27 C 0.5420(2) 0.5371(3) 0.58586(15) 0.0748(9) Uani 1 1 d . . . . .
H27 H 0.566244 0.529019 0.542895 0.090 Uiso 1 1 calc R . . . .
C31 C 0.2128(2) 0.5320(3) 0.76813(13) 0.0734(9) Uani 1 1 d . . . . .
H31A H 0.251688 0.594491 0.790623 0.110 Uiso 1 1 calc GR . . . .
H31B H 0.238669 0.454906 0.782482 0.110 Uiso 1 1 calc GR . . . .
H31C H 0.143735 0.538778 0.779396 0.110 Uiso 1 1 calc GR . . . .
C29 C 0.5659(2) 0.5180(3) 0.70385(16) 0.0737(9) Uani 1 1 d . . . . .
H29 H 0.605854 0.496972 0.742166 0.088 Uiso 1 1 calc R . . . .
C5 C -0.1848(2) 0.5776(4) 0.8060(2) 0.0915(11) Uani 1 1 d . . . . .
H5 H -0.230578 0.634654 0.819680 0.110 Uiso 1 1 calc R . . . .
C7 C -0.1326(2) 0.7118(3) 0.7140(2) 0.0900(11) Uani 1 1 d . . . . .
H7 H -0.178568 0.769641 0.726538 0.108 Uiso 1 1 calc R . . . .
C3 C -0.1069(2) 0.3857(4) 0.82049(16) 0.0868(10) Uani 1 1 d . . . . .
H3 H -0.100197 0.313805 0.844398 0.104 Uiso 1 1 calc R . . . .
C34 C -0.2000(3) 0.0429(3) 0.48000(18) 0.0960(11) Uani 1 1 d . . . . .
H34A H -0.176959 0.091250 0.443722 0.144 Uiso 1 1 calc GR . . . .
H34B H -0.257744 0.080169 0.498102 0.144 Uiso 1 1 calc GR . . . .
H34C H -0.217912 -0.035710 0.463143 0.144 Uiso 1 1 calc GR . . . .
C32 C 0.7054(2) 0.4517(3) 0.63172(19) 0.0954(11) Uani 1 1 d . . . . .
H32A H 0.701373 0.393602 0.595741 0.143 Uiso 1 1 calc GR . . . .
H32B H 0.730002 0.413510 0.672962 0.143 Uiso 1 1 calc GR . . . .
H32C H 0.750512 0.515248 0.620556 0.143 Uiso 1 1 calc GR . . . .
C8 C -0.0744(3) 0.7344(3) 0.6606(2) 0.0937(11) Uani 1 1 d . . . . .
H8 H -0.080205 0.807391 0.637671 0.112 Uiso 1 1 calc R . . . .
C4 C -0.1761(3) 0.4708(4) 0.8392(2) 0.0987(12) Uani 1 1 d . . . . .
H4 H -0.216859 0.454747 0.874838 0.118 Uiso 1 1 calc R . . . .
C33 C 0.5319(3) 0.1453(4) 0.5268(2) 0.1289(17) Uani 1 1 d . . . . .
H33A H 0.569365 0.108675 0.492148 0.193 Uiso 1 1 calc GR . . . .
H33B H 0.525276 0.089176 0.563195 0.193 Uiso 1 1 calc GR . . . .
H33C H 0.566637 0.215847 0.543597 0.193 Uiso 1 1 calc GR . . . .


_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
S1 O0AA 1.4217(18) . ?
S1 O2 1.4312(19) . ?
S1 N1 1.623(2) . ?
S1 C25 1.759(3) . ?
O4 C15 1.375(3) . ?
O4 C34 1.415(3) . ?
N1 C18 1.441(3) . ?
N1 C31 1.468(3) . ?
O3 C22 1.377(3) . ?
O3 C33 1.410(4) . ?
C19 C18 1.486(3) . ?
C19 C20 1.379(3) . ?
C19 C24 1.392(3) . ?
C18 C11 1.342(3) . ?
C12 C11 1.494(3) . ?
C12 C17 1.376(3) . ?
C12 C13 1.393(3) . ?
C11 C10 1.501(3) . ?
C25 C26 1.371(3) . ?
C25 C30 1.373(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.395(3) . ?
C24 H24 0.9300 . ?
C24 C23 1.371(3) . ?
C17 H17 0.9300 . ?
C17 C16 1.383(3) . ?
C15 C16 1.370(4) . ?
C15 C14 1.377(3) . ?
C16 H16 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.369(4) . ?
C10 C1 1.424(4) . ?
C10 C9 1.377(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.376(4) . ?
C1 C2 1.407(4) . ?
C1 C6 1.424(4) . ?
C14 H14 0.9300 . ?
C22 C23 1.380(4) . ?
C23 H23 0.9300 . ?
C28 C27 1.367(4) . ?
C28 C29 1.368(4) . ?
C28 C32 1.509(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.368(4) . ?
C6 C5 1.425(5) . ?
C6 C7 1.401(5) . ?
C9 H9 0.9300 . ?
C9 C8 1.408(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.384(4) . ?
C30 H30 0.9300 . ?
C30 C29 1.385(4) . ?
C27 H27 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C29 H29 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.359(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.368(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C8 H8 0.9300 . ?
C4 H4 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 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
O0AA S1 O2 120.36(13) . . ?
O0AA S1 N1 107.38(11) . . ?
O0AA S1 C25 106.65(12) . . ?
O2 S1 N1 106.27(11) . . ?
O2 S1 C25 106.68(12) . . ?
N1 S1 C25 109.19(11) . . ?
C15 O4 C34 117.6(2) . . ?
C18 N1 S1 120.42(16) . . ?
C18 N1 C31 119.3(2) . . ?
C31 N1 S1 120.04(18) . . ?
C22 O3 C33 117.8(3) . . ?
C20 C19 C18 121.3(2) . . ?
C20 C19 C24 117.9(2) . . ?
C24 C19 C18 120.7(2) . . ?
N1 C18 C19 116.3(2) . . ?
C11 C18 N1 119.3(2) . . ?
C11 C18 C19 124.4(2) . . ?
C17 C12 C11 122.0(2) . . ?
C17 C12 C13 116.9(2) . . ?
C13 C12 C11 121.1(2) . . ?
C18 C11 C12 122.0(2) . . ?
C18 C11 C10 122.4(2) . . ?
C12 C11 C10 115.6(2) . . ?
C26 C25 S1 120.0(2) . . ?
C26 C25 C30 119.2(2) . . ?
C30 C25 S1 120.7(2) . . ?
C19 C20 H20 119.2 . . ?
C19 C20 C21 121.5(2) . . ?
C21 C20 H20 119.2 . . ?
C19 C24 H24 119.4 . . ?
C23 C24 C19 121.3(2) . . ?
C23 C24 H24 119.4 . . ?
C12 C17 H17 118.9 . . ?
C12 C17 C16 122.2(3) . . ?
C16 C17 H17 118.9 . . ?
O4 C15 C14 115.6(3) . . ?
C16 C15 O4 125.1(2) . . ?
C16 C15 C14 119.3(3) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 C17 119.6(2) . . ?
C15 C16 H16 120.2 . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.4(2) . . ?
C14 C13 H13 119.3 . . ?
C1 C10 C11 121.5(2) . . ?
C9 C10 C11 118.8(2) . . ?
C9 C10 C1 119.5(3) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 C20 118.8(2) . . ?
C22 C21 H21 120.6 . . ?
C10 C1 C6 119.4(3) . . ?
C2 C1 C10 122.6(3) . . ?
C2 C1 C6 118.0(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 C15 120.5(3) . . ?
C13 C14 H14 119.7 . . ?
O3 C22 C23 115.5(3) . . ?
C21 C22 O3 124.0(3) . . ?
C21 C22 C23 120.6(2) . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C27 C28 C29 118.1(3) . . ?
C27 C28 C32 120.2(3) . . ?
C29 C28 C32 121.8(3) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.5(3) . . ?
C3 C2 H2 119.3 . . ?
C1 C6 C5 118.6(3) . . ?
C7 C6 C1 118.7(3) . . ?
C7 C6 C5 122.7(3) . . ?
C10 C9 H9 119.5 . . ?
C10 C9 C8 121.0(3) . . ?
C8 C9 H9 119.5 . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.3(3) . . ?
C27 C26 H26 120.4 . . ?
C25 C30 H30 119.7 . . ?
C25 C30 C29 120.6(3) . . ?
C29 C30 H30 119.7 . . ?
C28 C27 C26 122.1(3) . . ?
C28 C27 H27 119.0 . . ?
C26 C27 H27 119.0 . . ?
N1 C31 H31A 109.5 . . ?
N1 C31 H31B 109.5 . . ?
N1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C29 C30 120.7(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C6 C5 H5 119.5 . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.6(3) . . ?
C8 C7 H7 119.2 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.5(4) . . ?
C4 C3 H3 119.7 . . ?
O4 C34 H34A 109.5 . . ?
O4 C34 H34B 109.5 . . ?
O4 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C9 C8 H8 120.1 . . ?
C7 C8 C9 119.8(3) . . ?
C7 C8 H8 120.1 . . ?
C5 C4 C3 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
O3 C33 H33A 109.5 . . ?
O3 C33 H33B 109.5 . . ?
O3 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.421
_oxdiff_exptl_absorpt_empirical_full_min 0.659
####################################################################### 
# 
# 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_aks146
_database_code_depnum_ccdc_archive 'CCDC 2262319'
loop_
_audit_author_name
_audit_author_address
'Aradhana Sahoo'
;University of Hyderabad
India
;
_audit_update_record             
;
2023-05-11 deposited with the CCDC.	2023-06-28 downloaded from the CCDC.
;
_audit_creation_date             2023-01-05
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H17 F6 N O4'
_chemical_formula_sum            'C25 H17 F6 N O4'
_chemical_formula_weight         509.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Cl'
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'
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      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                   15.0723(4)
_cell_length_b                   9.1985(3)
_cell_length_c                   16.7522(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.202(2)
_cell_angle_gamma                90
_cell_volume                     2320.85(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11924
_cell_measurement_temperature    297.92
_cell_measurement_theta_max      23.9000
_cell_measurement_theta_min      2.5170
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26409
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.433
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.92
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -102.00  67.00   0.50    1.82    --  -15.60   3.00   4.00  338
  2  ω    -68.00  99.00   0.50    1.82    --   16.22  -3.00-174.00  334
  3  ω    -70.00 -10.00   0.50    1.82    --  -15.60 125.00 -30.00  120
  4  ω    -89.00   9.00   0.50    1.82    --  -15.60 -30.00  90.00  196
  5  ω   -100.00   4.00   0.50    1.82    --  -15.60  -3.00-174.00  208
  6  ω    -52.00 -21.00   0.50    1.82    --  -15.60 125.00-180.00   62
  7  ω    -63.00 -11.00   0.50    1.82    --  -15.60 125.00  60.00  104
  8  ω    -85.00   9.00   0.50    1.82    --  -15.60 -45.00   0.00  188
  9  ω     11.00  45.00   0.50    1.82    --   16.22-125.00-150.00   68
 10  ω     32.00  66.00   0.50    1.82    --   16.22  45.00-150.00   68
 11  ω    -39.00 -13.00   0.50    1.82    --   16.22 130.00 131.90   52
 12  ω    -37.00  25.00   0.50    1.82    --   16.22 -94.00-150.00  124
 13  ω    -10.00  15.00   0.50    1.82    --   16.22   3.00   4.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0296031000
_diffrn_orient_matrix_UB_12      -0.0000166000
_diffrn_orient_matrix_UB_13      -0.0319038000
_diffrn_orient_matrix_UB_21      -0.0366047000
_diffrn_orient_matrix_UB_22      0.0018936000
_diffrn_orient_matrix_UB_23      -0.0278777000
_diffrn_orient_matrix_UB_31      0.0009292000
_diffrn_orient_matrix_UB_32      0.0770983000
_diffrn_orient_matrix_UB_33      0.0006970000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2930
_reflns_number_total             4087
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4087
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0876
_refine_ls_restrained_S_all      1.114
_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)+(0.1647P)²+1.4507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2657
_refine_ls_wR_factor_ref         0.2919
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C11(H11), C23(H23), C19(H19), C10(H10), C8(H8), C9(H9), C22(H22),
 C13(H13), C20(H20), C17(H17), C14(H14), C16(H16)
;
_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
N1 N 0.12648(18) 0.6357(3) 0.11635(14) 0.0475(7) Uani 1 1 d . . . . .
O1 O 0.08212(19) 0.6488(3) -0.01038(14) 0.0702(8) Uani 1 1 d . . . . .
O2 O 0.1533(2) 0.4465(3) 0.03171(17) 0.0819(9) Uani 1 1 d . . . . .
C6 C 0.0269(2) 0.5684(3) 0.25497(18) 0.0450(8) Uani 1 1 d . . . . .
C4 C 0.1719(2) 0.5820(4) 0.18716(17) 0.0455(8) Uani 1 1 d . . . . .
C5 C 0.1255(2) 0.5593(3) 0.25314(18) 0.0449(7) Uani 1 1 d . . . . .
O3 O 0.3007(3) 0.4681(4) 0.55385(18) 0.1031(12) Uani 1 1 d . . . . .
C18 C 0.1730(2) 0.5338(4) 0.33243(18) 0.0475(8) Uani 1 1 d . . . . .
C7 C -0.0128(2) 0.6397(4) 0.31732(19) 0.0507(8) Uani 1 1 d . . . . .
H7 H 0.022659 0.680500 0.358061 0.061 Uiso 1 1 calc R . . . .
C11 C -0.0282(2) 0.5065(4) 0.1956(2) 0.0512(8) Uani 1 1 d . . . . .
H11 H -0.003333 0.457375 0.153384 0.061 Uiso 1 1 calc R . . . .
C12 C 0.2695(2) 0.5687(4) 0.1814(2) 0.0550(9) Uani 1 1 d . . . . .
C3 C 0.1239(2) 0.5644(4) 0.04581(19) 0.0549(9) Uani 1 1 d . . . . .
C23 C 0.1597(2) 0.4078(4) 0.3743(2) 0.0541(8) Uani 1 1 d . . . . .
H23 H 0.120190 0.338742 0.353429 0.065 Uiso 1 1 calc R . . . .
C19 C 0.2295(2) 0.6382(4) 0.3653(2) 0.0590(9) Uani 1 1 d . . . . .
H19 H 0.237716 0.725288 0.338348 0.071 Uiso 1 1 calc R . . . .
C10 C -0.1194(2) 0.5173(4) 0.1987(2) 0.0604(9) Uani 1 1 d . . . . .
H10 H -0.155459 0.475458 0.158633 0.072 Uiso 1 1 calc R . . . .
C8 C -0.1041(3) 0.6513(4) 0.3200(2) 0.0610(9) Uani 1 1 d . . . . .
H8 H -0.129541 0.700614 0.361865 0.073 Uiso 1 1 calc R . . . .
C9 C -0.1571(3) 0.5894(5) 0.2604(2) 0.0646(10) Uani 1 1 d . . . . .
H9 H -0.218520 0.596484 0.262151 0.078 Uiso 1 1 calc R . . . .
C1 C 0.0862(3) 0.7783(4) 0.1101(2) 0.0595(9) Uani 1 1 d . . . . .
H1A H 0.130099 0.854819 0.117051 0.071 Uiso 1 1 calc R . . . .
H1B H 0.040546 0.790954 0.148750 0.071 Uiso 1 1 calc R . . . .
C22 C 0.2039(3) 0.3810(4) 0.4470(2) 0.0639(10) Uani 1 1 d . . . . .
H22 H 0.195576 0.294311 0.474312 0.077 Uiso 1 1 calc R . . . .
C21 C 0.2597(3) 0.4853(5) 0.4771(2) 0.0647(10) Uani 1 1 d . . . . .
C13 C 0.3162(3) 0.4535(5) 0.2166(3) 0.0699(11) Uani 1 1 d . . . . .
H13 H 0.285910 0.379936 0.242174 0.084 Uiso 1 1 calc R . . . .
C20 C 0.2738(3) 0.6141(5) 0.4377(2) 0.0686(11) Uani 1 1 d . . . . .
H20 H 0.312461 0.683564 0.459513 0.082 Uiso 1 1 calc R . . . .
F4 F 0.6710(2) 0.4947(7) 0.1307(3) 0.181(2) Uani 1 1 d . . . . .
C2 C 0.0473(3) 0.7753(5) 0.0262(2) 0.0754(12) Uani 1 1 d . . . . .
H2A H -0.016956 0.770590 0.026527 0.090 Uiso 1 1 calc R . . . .
H2B H 0.064146 0.861970 -0.002547 0.090 Uiso 1 1 calc R . . . .
F1 F 0.4053(4) 0.3928(6) 0.6332(3) 0.190(2) Uani 1 1 d . . . . .
C17 C 0.3163(3) 0.6732(5) 0.1422(3) 0.0785(13) Uani 1 1 d . . . . .
H17 H 0.285711 0.749355 0.117111 0.094 Uiso 1 1 calc R . . . .
O4 O 0.5461(3) 0.5606(7) 0.1766(3) 0.154(2) Uani 1 1 d . . . . .
C14 C 0.4083(3) 0.4485(6) 0.2137(3) 0.0897(15) Uani 1 1 d . . . . .
H14 H 0.439863 0.372308 0.237713 0.108 Uiso 1 1 calc R . . . .
F2 F 0.3546(5) 0.2546(8) 0.5475(4) 0.237(4) Uani 1 1 d . . . . .
C15 C 0.4514(3) 0.5556(7) 0.1755(3) 0.0932(16) Uani 1 1 d . . . . .
C25 C 0.3690(5) 0.3876(10) 0.5619(4) 0.122(2) Uani 1 1 d . . . . .
C16 C 0.4075(3) 0.6678(7) 0.1392(3) 0.1029(18) Uani 1 1 d . . . . .
H16 H 0.438329 0.739571 0.112689 0.123 Uiso 1 1 calc R . . . .
F3 F 0.4263(4) 0.4256(15) 0.5168(5) 0.329(7) Uani 1 1 d . . . . .
F6 F 0.5589(4) 0.4645(14) 0.0674(4) 0.306(6) Uani 1 1 d . . . . .
F5 F 0.5887(7) 0.3566(12) 0.1666(9) 0.380(8) Uani 1 1 d . . . . .
C24 C 0.5897(4) 0.4916(14) 0.1331(5) 0.150(4) 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
N1 C4 1.434(4) . ?
N1 C3 1.351(4) . ?
N1 C1 1.448(4) . ?
O1 C3 1.356(4) . ?
O1 C2 1.425(5) . ?
O2 C3 1.199(5) . ?
C6 C5 1.489(4) . ?
C6 C7 1.389(4) . ?
C6 C11 1.393(5) . ?
C4 C5 1.347(4) . ?
C4 C12 1.483(5) . ?
C5 C18 1.503(4) . ?
O3 C21 1.414(4) . ?
O3 C25 1.271(9) . ?
C18 C23 1.374(5) . ?
C18 C19 1.383(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.381(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.381(5) . ?
C12 C13 1.391(5) . ?
C12 C17 1.375(6) . ?
C23 H23 0.9300 . ?
C23 C22 1.387(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.380(5) . ?
C10 H10 0.9300 . ?
C10 C9 1.370(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(6) . ?
C9 H9 0.9300 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.501(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.360(6) . ?
C21 C20 1.377(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.391(6) . ?
C20 H20 0.9300 . ?
F4 C24 1.228(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
F1 C25 1.296(7) . ?
C17 H17 0.9300 . ?
C17 C16 1.378(6) . ?
O4 C15 1.427(6) . ?
O4 C24 1.184(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.355(8) . ?
F2 C25 1.264(9) . ?
C15 C16 1.358(8) . ?
C25 F3 1.220(9) . ?
C16 H16 0.9300 . ?
F6 C24 1.203(9) . ?
F5 C24 1.363(13) . ?

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
C4 N1 C1 123.9(3) . . ?
C3 N1 C4 123.6(3) . . ?
C3 N1 C1 112.2(3) . . ?
C3 O1 C2 109.7(3) . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 C11 117.9(3) . . ?
C11 C6 C5 122.0(3) . . ?
N1 C4 C12 114.7(3) . . ?
C5 C4 N1 119.1(3) . . ?
C5 C4 C12 126.1(3) . . ?
C6 C5 C18 115.6(3) . . ?
C4 C5 C6 123.9(3) . . ?
C4 C5 C18 120.3(3) . . ?
C25 O3 C21 119.0(5) . . ?
C23 C18 C5 120.6(3) . . ?
C23 C18 C19 118.8(3) . . ?
C19 C18 C5 120.6(3) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.3(3) . . ?
C8 C7 H7 119.3 . . ?
C6 C11 H11 119.6 . . ?
C10 C11 C6 120.7(3) . . ?
C10 C11 H11 119.6 . . ?
C13 C12 C4 121.5(3) . . ?
C17 C12 C4 120.1(3) . . ?
C17 C12 C13 118.3(4) . . ?
N1 C3 O1 109.0(3) . . ?
O2 C3 N1 127.8(3) . . ?
O2 C3 O1 123.1(3) . . ?
C18 C23 H23 119.2 . . ?
C18 C23 C22 121.6(3) . . ?
C22 C23 H23 119.2 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.7 . . ?
C11 C10 H10 119.8 . . ?
C9 C10 C11 120.3(3) . . ?
C9 C10 H10 119.8 . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.6(3) . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
N1 C1 H1A 111.5 . . ?
N1 C1 H1B 111.5 . . ?
N1 C1 C2 101.5(3) . . ?
H1A C1 H1B 109.3 . . ?
C2 C1 H1A 111.5 . . ?
C2 C1 H1B 111.5 . . ?
C23 C22 H22 121.0 . . ?
C21 C22 C23 118.0(4) . . ?
C21 C22 H22 121.0 . . ?
C22 C21 O3 120.1(4) . . ?
C22 C21 C20 122.3(3) . . ?
C20 C21 O3 117.5(4) . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(4) . . ?
C14 C13 H13 120.0 . . ?
C19 C20 H20 120.6 . . ?
C21 C20 C19 118.8(4) . . ?
C21 C20 H20 120.6 . . ?
O1 C2 C1 106.3(3) . . ?
O1 C2 H2A 110.5 . . ?
O1 C2 H2B 110.5 . . ?
C1 C2 H2A 110.5 . . ?
C1 C2 H2B 110.5 . . ?
H2A C2 H2B 108.7 . . ?
C12 C17 H17 119.2 . . ?
C12 C17 C16 121.6(4) . . ?
C16 C17 H17 119.2 . . ?
C24 O4 C15 123.6(6) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.3(4) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 O4 121.1(5) . . ?
C14 C15 C16 122.0(4) . . ?
C16 C15 O4 116.8(6) . . ?
O3 C25 F1 112.8(8) . . ?
F2 C25 O3 114.3(6) . . ?
F2 C25 F1 106.0(6) . . ?
F3 C25 O3 110.9(7) . . ?
F3 C25 F1 106.1(7) . . ?
F3 C25 F2 106.3(11) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 C17 118.7(5) . . ?
C15 C16 H16 120.6 . . ?
F4 C24 F5 93.5(8) . . ?
O4 C24 F4 125.8(10) . . ?
O4 C24 F6 118.0(7) . . ?
O4 C24 F5 102.7(9) . . ?
F6 C24 F4 109.0(7) . . ?
F6 C24 F5 100.3(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.224
_oxdiff_exptl_absorpt_empirical_full_min 0.770
